137043
entries available
on 2018-1-17
00:00 UTC / 09:00 JST

1 - 300/ 25729  [1  2  3  4  5  6 ... 86]

000
000_svg.jpg
Name:methyl hydrogen carbonate
Formula:C2 H4 O3
SMILES: O=C(O)OC
InChi: InChI=1S/C2H4O3/c1-5-2(3)4/h1H3,(H,3,4)
Definition date:2010-04-27
Last modified:2011-06-04

001
001_svg.jpg
Name:1-[2,2-DIFLUORO-2-(3,4,5-TRIMETHOXY-PHENYL)-ACETYL]-PIPERIDINE-2-CARBOXYLIC ACID 4-PHENYL-1-(3-PYRIDIN-3-YL-PROPYL)-BUTYL ESTER
Formula:C35 H42 F2 N2 O6
SMILES: O=C(N3C(C(=O)OC(CCCc1ccccc1)CCCc2cccnc2)CCCC3)C(F)(F)c4cc(OC)c(OC)c(OC)c4
InChi: InChI=1S/C35H42F2N2O6/c1-42-30-22-27(23-31(43-2)32(30)44-3)35(36,37)34(41)39-21-8-7-19-29(39)33(40)45-28(17-9-14-25-12-5-4-6-13-25)18-10-15-26-16-11-20-38-24-26/h4-6,11-13,16,20,22-24,28-29H,7-10,14-15,17-19,21H2,1-3H3/t28-,29-/m0/s1
Definition date:2001-11-06
Last modified:2011-06-04

002
002_svg.jpg
Name:N-[(2R)-2-BENZYL-4-(HYDROXYAMINO)-4-OXOBUTANOYL]-L-ISOLEUCYL-L-LEUCINE
Formula:C23 H35 N3 O6
SMILES: O=C(O)C(NC(=O)C(NC(=O)C(Cc1ccccc1)CC(=O)NO)C(C)CC)CC(C)C
InChi: InChI=1S/C23H35N3O6/c1-5-15(4)20(22(29)24-18(23(30)31)11-14(2)3)25-21(28)17(13-19(27)26-32)12-16-9-7-6-8-10-16/h6-10,14-15,17-18,20,32H,5,11-13H2,1-4H3,(H,24,29)(H,25,28)(H,26,27)(H,30,31)/t15-,17+,18-,20-/m0/s1
Definition date:2006-02-02
Last modified:2011-06-04

003
003_svg.jpg
Name:5-METHYL-7-(2-METHYLPROPYL)-2-(NAPHTHALEN-1-YLMETHYL)-3-PYRIDIN-4-YL-2H-PYRAZOLO[3,4-D]PYRIMIDINE-4,6(5H,7H)-DIONE
Formula:C26 H25 N5 O2
SMILES: O=C3c2c(c1ccncc1)n(nc2N(C(=O)N3C)CC(C)C)Cc5c4ccccc4ccc5
InChi: InChI=1S/C26H25N5O2/c1-17(2)15-30-24-22(25(32)29(3)26(30)33)23(19-11-13-27-14-12-19)31(28-24)16-20-9-6-8-18-7-4-5-10-21(18)20/h4-14,17H,15-16H2,1-3H3
Definition date:2007-02-06
Last modified:2011-06-04

004
004_svg.jpg
Name:(2S)-amino(phenyl)ethanoic acid
Formula:C8 H9 N O2
SMILES: O=C(O)C(N)c1ccccc1
InChi: InChI=1S/C8H9NO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,9H2,(H,10,11)/t7-/m0/s1
Definition date:2010-04-27
Last modified:2011-06-04

005
005_svg.jpg
Name:(2S,3S)-3-amino-2-hydroxy-4-phenylbutanoic acid
Formula:C10 H13 N O3
SMILES: O=C(O)C(O)C(N)Cc1ccccc1
InChi: InChI=1S/C10H13NO3/c11-8(9(12)10(13)14)6-7-4-2-1-3-5-7/h1-5,8-9,12H,6,11H2,(H,13,14)/t8-,9-/m0/s1
Definition date:2010-04-27
Last modified:2011-06-04

006
006_svg.jpg
Name:(4R)-3-[(2S,3S)-3-{[(2,6-dimethylphenoxy)acetyl]amino}-2-hydroxy-4-phenylbutanoyl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
Formula:C35 H41 N3 O6 S
SMILES: O=C(NC2c1ccccc1CC2O)C5N(C(=O)C(O)C(NC(=O)COc3c(cccc3C)C)Cc4ccccc4)CSC5(C)C
InChi: InChI=1S/C35H41N3O6S/c1-21-11-10-12-22(2)31(21)44-19-28(40)36-26(17-23-13-6-5-7-14-23)30(41)34(43)38-20-45-35(3,4)32(38)33(42)37-29-25-16-9-8-15-24(25)18-27(29)39/h5-16,26-27,29-30,32,39,41H,17-20H2,1-4H3,(H,36,40)(H,37,42)/t26-,27+,29-,30-,32+/m0/s1
Definition date:2008-07-03
Last modified:2011-06-04

007
007_svg.jpg
Name:1-METHYLAMINE-1-BENZYL-CYCLOPENTANE
Formula:C12 H17 N
SMILES: c1c(cccc1)C2(CN)CCCC2
InChi: InChI=1S/C12H17N/c13-10-12(8-4-5-9-12)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10,13H2
Definition date:2005-06-09
Last modified:2011-06-04

008
008_svg.jpg
Name:(S)-2-[(R)-3-AMINO-4-(2-FLUORO-PHENYL)-BUTYRYL]-1,2,3,4-TETRAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID AMIDE
Formula:C20 H22 F N3 O2
SMILES: Fc1ccccc1CC(N)CC(=O)N3C(C(=O)N)Cc2c(cccc2)C3
InChi: InChI=1S/C20H22FN3O2/c21-17-8-4-3-6-14(17)9-16(22)11-19(25)24-12-15-7-2-1-5-13(15)10-18(24)20(23)26/h1-8,16,18H,9-12,22H2,(H2,23,26)/t16-,18+/m1/s1
Definition date:2005-06-09
Last modified:2011-06-04

009
009_svg.jpg
Name:(4S)-1,4-dibenzyl-N-[(1S,2R)-1-benzyl-3-{[3-(dimethylamino)benzyl]amino}-2-hydroxypropyl]-2-oxoimidazolidine-4-carboxamide
Formula:C37 H43 N5 O3
SMILES: O=C4N(Cc1ccccc1)CC(C(=O)NC(Cc2ccccc2)C(O)CNCc3cccc(N(C)C)c3)(N4)Cc5ccccc5
InChi: InChI=1S/C37H43N5O3/c1-41(2)32-20-12-19-31(21-32)24-38-25-34(43)33(22-28-13-6-3-7-14-28)39-35(44)37(23-29-15-8-4-9-16-29)27-42(36(45)40-37)26-30-17-10-5-11-18-30/h3-21,33-34,38,43H,22-27H2,1-2H3,(H,39,44)(H,40,45)/t33-,34+,37-/m0/s1
Definition date:2008-03-17
Last modified:2011-06-04

00a
00A_svg.jpg
Name:5'-O-[(S)-{[(4-chlorophenyl)carbonyl]oxy}(hydroxy)phosphoryl]adenosine
Formula:C17 H17 Cl N5 O8 P
SMILES: Clc1ccc(cc1)C(=O)OP(=O)(O)OCC4OC(n3cnc2c(ncnc23)N)C(O)C4O
InChi: InChI=1S/C17H17ClN5O8P/c18-9-3-1-8(2-4-9)17(26)31-32(27,28)29-5-10-12(24)13(25)16(30-10)23-7-22-11-14(19)20-6-21-15(11)23/h1-4,6-7,10,12-13,16,24-25H,5H2,(H,27,28)(H2,19,20,21)/t10-,12-,13-,16-/m1/s1
Definition date:2008-04-28
Last modified:2011-06-04

00b
00B_svg.jpg
Name:(4R)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
Formula:C6 H11 N O2 S
SMILES: O=C(O)C1NCSC1(C)C
InChi: InChI=1S/C6H11NO2S/c1-6(2)4(5(8)9)7-3-10-6/h4,7H,3H2,1-2H3,(H,8,9)/t4-/m1/s1
Definition date:2010-04-27
Last modified:2011-06-04

00c
00C_svg.jpg
Name:3-sulfo-D-alanine
Formula:C3 H7 N O5 S
SMILES: O=C(O)C(N)CS(=O)(=O)O
InChi: InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m1/s1
Definition date:2008-12-24
Last modified:2011-06-04

00d
00D_svg.jpg
Name:(2R)-3,3-dimethylbutan-2-amine
Formula:C6 H15 N
SMILES: NC(C)C(C)(C)C
InChi: InChI=1S/C6H15N/c1-5(7)6(2,3)4/h5H,7H2,1-4H3/t5-/m1/s1
Definition date:2010-04-27
Last modified:2012-01-13

00e
00E_svg.jpg
Name:morpholin-4-ylacetic acid
Formula:C6 H11 N O3
SMILES: O=C(O)CN1CCOCC1
InChi: InChI=1S/C6H11NO3/c8-6(9)5-7-1-3-10-4-2-7/h1-5H2,(H,8,9)
Definition date:2010-04-27
Last modified:2012-01-13

00f
00F_svg.jpg
Name:(2S)-3-[(R)-[(1R)-1-amino-2-phenylethyl](hydroxy)phosphoryl]-2-methylpropanoic acid
Formula:C12 H18 N O4 P
SMILES: O=C(O)C(C)CP(=O)(O)C(N)Cc1ccccc1
InChi: InChI=1S/C12H18NO4P/c1-9(12(14)15)8-18(16,17)11(13)7-10-5-3-2-4-6-10/h2-6,9,11H,7-8,13H2,1H3,(H,14,15)(H,16,17)/t9-,11-/m1/s1
Definition date:2010-08-16
Last modified:2012-01-13

00g
00G_svg.jpg
Name:5-[2-(1H-pyrrol-1-yl)ethoxy]-1H-indole
Formula:C14 H14 N2 O
SMILES: O(c1cc2c(cc1)ncc2)CCn3cccc3
InChi: InChI=1S/C14H14N2O/c1-2-8-16(7-1)9-10-17-13-3-4-14-12(11-13)5-6-15-14/h1-8,11,15H,9-10H2
Definition date:2009-01-20
Last modified:2011-06-04

00h
00H_svg.jpg
Name:3-[(R)-[(1R)-1-amino-2-phenylethyl](hydroxy)phosphoryl]propanoic acid
Formula:C11 H16 N O4 P
SMILES: O=C(O)CCP(=O)(O)C(N)Cc1ccccc1
InChi: InChI=1S/C11H16NO4P/c12-10(8-9-4-2-1-3-5-9)17(15,16)7-6-11(13)14/h1-5,10H,6-8,12H2,(H,13,14)(H,15,16)/t10-/m1/s1
Definition date:2010-08-21
Last modified:2012-01-13

00i
00I_svg.jpg
Name:N-[(1R)-1-(4-carbamimidoylbenzyl)-2-oxo-2-piperidin-1-ylethyl]-N~2~-(naphthalen-2-ylsulfonyl)-L-alpha-glutamine
Formula:C30 H35 N5 O6 S
SMILES: O=C(N1CCCCC1)C(NC(=O)C(NS(=O)(=O)c3cc2ccccc2cc3)CCC(=O)O)Cc4ccc(C(=[N@H])N)cc4
InChi: InChI=1S/C30H35N5O6S/c31-28(32)22-10-8-20(9-11-22)18-26(30(39)35-16-4-1-5-17-35)33-29(38)25(14-15-27(36)37)34-42(40,41)24-13-12-21-6-2-3-7-23(21)19-24/h2-3,6-13,19,25-26,34H,1,4-5,14-18H2,(H3,31,32)(H,33,38)(H,36,37)/t25-,26+/m0/s1
Definition date:2010-10-19
Last modified:2011-07-13

00j
00J_svg.jpg
Name:N,2-DIMETHYL-6-{[7-(2-MORPHOLIN-4-YLETHOXY)QUINOLIN-4-YL]OXY}-1-BENZOFURAN-3-CARBOXAMIDE
Formula:C26 H27 N3 O5
SMILES: O=C(NC)c4c5ccc(Oc3ccnc2cc(OCCN1CCOCC1)ccc23)cc5oc4C
InChi: InChI=1S/C26H27N3O5/c1-17-25(26(30)27-2)21-6-4-19(16-24(21)33-17)34-23-7-8-28-22-15-18(3-5-20(22)23)32-14-11-29-9-12-31-13-10-29/h3-8,15-16H,9-14H2,1-2H3,(H,27,30)
Definition date:2010-06-30
Last modified:2011-06-04

00k
00K_svg.jpg
Name:(1S,7S)-7-amino-N-[(2R,3S)-7-amino-1-(cyclohexylamino)-2-hydroxy-1-oxoheptan-3-yl]-7-benzyl-8-oxohexahydro-1H-pyrazolo[1,2-a]pyridazine-1-carboxamide
Formula:C28 H44 N6 O4
SMILES: O=C(NC1CCCCC1)C(O)C(NC(=O)C3N2C(=O)C(N)(CCN2CC3)Cc4ccccc4)CCCCN
InChi: InChI=1S/C28H44N6O4/c29-16-8-7-13-22(24(35)26(37)31-21-11-5-2-6-12-21)32-25(36)23-14-17-33-18-15-28(30,27(38)34(23)33)19-20-9-3-1-4-10-20/h1,3-4,9-10,21-24,35H,2,5-8,11-19,29-30H2,(H,31,37)(H,32,36)/t22-,23-,24-,28+/m0/s1
Definition date:2010-10-27
Last modified:2011-07-13

00l
00L_svg.jpg
Name:(1S,7S)-7-amino-7-benzyl-N-[(1S)-4-carbamimidamido-1-{(1S)-1-hydroxy-2-oxo-2-[(2-phenylethyl)amino]ethyl}butyl]-8-oxohexahydro-1H-pyrazolo[1,2-a]pyridazine-1-carboxamide
Formula:C30 H42 N8 O4
SMILES: O=C(NCCc1ccccc1)C(O)C(NC(=O)C3N2C(=O)C(N)(CCN2CC3)Cc4ccccc4)CCCNC(=[N@H])N
InChi: InChI=1S/C30H42N8O4/c31-29(32)35-16-7-12-23(25(39)27(41)34-17-13-21-8-3-1-4-9-21)36-26(40)24-14-18-37-19-15-30(33,28(42)38(24)37)20-22-10-5-2-6-11-22/h1-6,8-11,23-25,39H,7,12-20,33H2,(H,34,41)(H,36,40)(H4,31,32,35)/t23-,24-,25-,30+/m0/s1
Definition date:2010-10-28
Last modified:2012-01-05

00m
00M_svg.jpg
Name:(2R,3S)-3-amino-2-hydroxy-4-phenylbutanoic acid
Formula:C10 H13 N O3
SMILES: O=C(O)C(O)C(N)Cc1ccccc1
InChi: InChI=1S/C10H13NO3/c11-8(9(12)10(13)14)6-7-4-2-1-3-5-7/h1-5,8-9,12H,6,11H2,(H,13,14)/t8-,9+/m0/s1
Definition date:2010-07-16
Last modified:2012-01-13

00n
00N_svg.jpg
Name:(1S,7S)-7-amino-7-benzyl-N-{(1S)-4-carbamimidamido-1-[(S)-hydroxy(1,3-thiazol-2-yl)methyl]butyl}-8-oxohexahydro-1H-pyrazolo[1,2-a]pyridazine-1-carboxamide
Formula:C24 H34 N8 O3 S
SMILES: O=C3N1N(CCC1C(=O)NC(C(O)c2nccs2)CCCNC(=[N@H])N)CCC3(N)Cc4ccccc4
InChi: InChI=1S/C24H34N8O3S/c25-23(26)29-10-4-7-17(19(33)21-28-11-14-36-21)30-20(34)18-8-12-31-13-9-24(27,22(35)32(18)31)15-16-5-2-1-3-6-16/h1-3,5-6,11,14,17-19,33H,4,7-10,12-13,15,27H2,(H,30,34)(H4,25,26,29)/t17-,18-,19-,24+/m0/s1
Definition date:2010-10-28
Last modified:2011-07-13

00o
00O_svg.jpg
Name:beta-phenyl-D-phenylalanine
Formula:C15 H15 N O2
SMILES: O=C(O)C(N)C(c1ccccc1)c2ccccc2
InChi: InChI=1S/C15H15NO2/c16-14(15(17)18)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13-14H,16H2,(H,17,18)/t14-/m1/s1
Definition date:2010-11-12
Last modified:2012-01-13

00p
00P_svg.jpg
Name:(5S)-N-[(trans-4-aminocyclohexyl)methyl]-1,3-dioxo-2-[2-(phenylsulfonyl)ethyl]-2,3,5,8-tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxamide
Formula:C22 H29 N5 O5 S
SMILES: O=S(=O)(c1ccccc1)CCN2C(=O)N3N(C2=O)C(C=CC3)C(=O)NCC4CCC(N)CC4
InChi: InChI=1S/C22H29N5O5S/c23-17-10-8-16(9-11-17)15-24-20(28)19-7-4-12-26-21(29)25(22(30)27(19)26)13-14-33(31,32)18-5-2-1-3-6-18/h1-7,16-17,19H,8-15,23H2,(H,24,28)/t16-,17-,19-/m0/s1
Definition date:2010-10-28
Last modified:2011-07-13

00q
00Q_svg.jpg
Name:D-phenylalanyl-N-{(1S)-1-[(S)-1,3-benzothiazol-2-yl(hydroxy)methyl]-4-carbamimidamidobutyl}-L-prolinamide
Formula:C27 H35 N7 O3 S
SMILES: O=C(N1CCCC1C(=O)NC(CCCNC(=[N@H])N)C(O)c2nc3ccccc3s2)C(N)Cc4ccccc4
InChi: InChI=1S/C27H35N7O3S/c28-18(16-17-8-2-1-3-9-17)26(37)34-15-7-12-21(34)24(36)32-20(11-6-14-31-27(29)30)23(35)25-33-19-10-4-5-13-22(19)38-25/h1-5,8-10,13,18,20-21,23,35H,6-7,11-12,14-16,28H2,(H,32,36)(H4,29,30,31)/t18-,20+,21+,23+/m1/s1
Definition date:2010-10-28
Last modified:2012-01-05

00r
00R_svg.jpg
Name:(5S)-N-[trans-4-(2-amino-1H-imidazol-5-yl)cyclohexyl]-1,3-dioxo-2-[2-(phenylsulfonyl)ethyl]-2,3,5,8-tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxamide
Formula:C24 H29 N7 O5 S
SMILES: O=S(=O)(c1ccccc1)CCN2C(=O)N3N(C2=O)C(C=CC3)C(=O)NC5CCC(c4cnc(N)n4)CC5
InChi: InChI=1S/C24H29N7O5S/c25-22-26-15-19(28-22)16-8-10-17(11-9-16)27-21(32)20-7-4-12-30-23(33)29(24(34)31(20)30)13-14-37(35,36)18-5-2-1-3-6-18/h1-7,15-17,20H,8-14H2,(H,27,32)(H3,25,26,28)/t16-,17-,20-/m0/s1
Definition date:2010-10-28
Last modified:2011-07-13

00s
00S_svg.jpg
Name:4-(aminomethyl)benzenecarboximidamide
Formula:C8 H11 N3
SMILES: [N@H]=C(c1ccc(cc1)CN)N
InChi: InChI=1S/C8H11N3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5,9H2,(H3,10,11)
Definition date:2010-11-12
Last modified:2012-01-13

00t
00T_svg.jpg
Name:(4-chlorobenzene-1,2-diyl)dimethanamine
Formula:C8 H11 Cl N2
SMILES: Clc1cc(c(cc1)CN)CN
InChi: InChI=1S/C8H11ClN2/c9-8-2-1-6(4-10)7(3-8)5-11/h1-3H,4-5,10-11H2
Definition date:2010-11-12
Last modified:2012-01-13

00u
00U_svg.jpg
Name:(1S,7S)-7-amino-7-benzyl-8-oxohexahydro-1H-pyrazolo[1,2-a]pyridazine-1-carboxylic acid
Formula:C15 H19 N3 O3
SMILES: O=C(O)C2N1C(=O)C(N)(CCN1CC2)Cc3ccccc3
InChi: InChI=1S/C15H19N3O3/c16-15(10-11-4-2-1-3-5-11)7-9-17-8-6-12(13(19)20)18(17)14(15)21/h1-5,12H,6-10,16H2,(H,19,20)/t12-,15+/m0/s1
Definition date:2010-11-12
Last modified:2012-01-13

00v
00V_svg.jpg
Name:(2S,3S)-3,7-diamino-2-hydroxyheptanoic acid
Formula:C7 H16 N2 O3
SMILES: O=C(O)C(O)C(N)CCCCN
InChi: InChI=1S/C7H16N2O3/c8-4-2-1-3-5(9)6(10)7(11)12/h5-6,10H,1-4,8-9H2,(H,11,12)/t5-,6-/m0/s1
Definition date:2010-11-12
Last modified:2012-01-13

00w
00W_svg.jpg
Name:3-amino-6-carbamimidamido-3,4,5,6-tetradeoxy-L-erythro-hexonic acid
Formula:C7 H16 N4 O3
SMILES: O=C(O)C(O)C(N)CCCNC(=[N@H])N
InChi: InChI=1S/C7H16N4O3/c8-4(5(12)6(13)14)2-1-3-11-7(9)10/h4-5,12H,1-3,8H2,(H,13,14)(H4,9,10,11)/t4-,5-/m0/s1
Definition date:2010-11-12
Last modified:2011-06-04

00x
00X_svg.jpg
Name:(1S,2R)-1-amino-2,3-dihydro-1H-inden-2-ol
Formula:C9 H11 N O
SMILES: OC2Cc1ccccc1C2N
InChi: InChI=1S/C9H11NO/c10-9-7-4-2-1-3-6(7)5-8(9)11/h1-4,8-9,11H,5,10H2/t8-,9+/m1/s1
Definition date:2010-07-16
Last modified:2012-01-13

00y
00Y_svg.jpg
Name:1-[(4S,5S)-4-amino-5-hydroxy-5-(1,3-thiazol-2-yl)pentyl]guanidine
Formula:C9 H17 N5 O S
SMILES: OC(c1nccs1)C(N)CCCNC(=[N@H])N
InChi: InChI=1S/C9H17N5OS/c10-6(2-1-3-14-9(11)12)7(15)8-13-4-5-16-8/h4-7,15H,1-3,10H2,(H4,11,12,14)/t6-,7-/m0/s1
Definition date:2010-11-12
Last modified:2012-01-13

010
010_svg.jpg
Name:phenylmethanol
Formula:C7 H8 O
SMILES: OCc1ccccc1
InChi: InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2
Release date:2013-12-25
Definition date:2010-11-15
Last modified:2013-12-20

011
011_svg.jpg
Name:7-aminoheptanoic acid
Formula:C7 H15 N O2
SMILES: O=C(O)CCCCCCN
InChi: InChI=1S/C7H15NO2/c8-6-4-2-1-3-5-7(9)10/h1-6,8H2,(H,9,10)
Definition date:2010-11-16
Last modified:2011-06-04

012
012_svg.jpg
Name:(4S)-N-[(1S,2R)-1-benzyl-3-{[3-(dimethylamino)benzyl]amino}-2-hydroxypropyl]-1-(3-methoxybenzyl)-2-oxoimidazolidine-4-carboxamide
Formula:C31 H39 N5 O4
SMILES: O=C3NC(C(=O)NC(Cc1ccccc1)C(O)CNCc2cccc(N(C)C)c2)CN3Cc4cc(OC)ccc4
InChi: InChI=1S/C31H39N5O4/c1-35(2)25-13-7-11-23(15-25)18-32-19-29(37)27(17-22-9-5-4-6-10-22)33-30(38)28-21-36(31(39)34-28)20-24-12-8-14-26(16-24)40-3/h4-16,27-29,32,37H,17-21H2,1-3H3,(H,33,38)(H,34,39)/t27-,28-,29+/m0/s1
Definition date:2008-03-17
Last modified:2011-06-04

013
013_svg.jpg
Name:1,3-thiazol-5-ylmethyl hydrogen carbonate
Formula:C5 H5 N O3 S
SMILES: O=C(O)OCc1scnc1
InChi: InChI=1S/C5H5NO3S/c7-5(8)9-2-4-1-6-3-10-4/h1,3H,2H2,(H,7,8)
Definition date:2010-12-10
Last modified:2012-01-13

014
014_svg.jpg
Name:1-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-1H-pyrazole-4-carboxylic acid
Formula:C11 H6 Cl F N4 O2
SMILES: O=C(O)c1cn(nc1)c2nc3c(n2)cc(F)c(Cl)c3
InChi: InChI=1S/C11H6ClFN4O2/c12-6-1-8-9(2-7(6)13)16-11(15-8)17-4-5(3-14-17)10(18)19/h1-4H,(H,15,16)(H,18,19)
Definition date:2010-09-15
Last modified:2011-06-04

015
015_svg.jpg
Name:(2S,3S,5S)-2,5-diamino-1,6-diphenylhexan-3-ol
Formula:C18 H24 N2 O
SMILES: OC(C(N)Cc1ccccc1)CC(N)Cc2ccccc2
InChi: InChI=1S/C18H24N2O/c19-16(11-14-7-3-1-4-8-14)13-18(21)17(20)12-15-9-5-2-6-10-15/h1-10,16-18,21H,11-13,19-20H2/t16-,17-,18-/m0/s1
Definition date:2010-12-10
Last modified:2012-01-13

016
016_svg.jpg
Name:(4R)-3-[(2R,3S)-3-{[(2,6-dimethylphenoxy)acetyl]amino}-2-hydroxy-4-phenylbutanoyl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
Formula:C35 H41 N3 O6 S
SMILES: O=C(NC2c1ccccc1CC2O)C5N(C(=O)C(O)C(NC(=O)COc3c(cccc3C)C)Cc4ccccc4)CSC5(C)C
InChi: InChI=1S/C35H41N3O6S/c1-21-11-10-12-22(2)31(21)44-19-28(40)36-26(17-23-13-6-5-7-14-23)30(41)34(43)38-20-45-35(3,4)32(38)33(42)37-29-25-16-9-8-15-24(25)18-27(29)39/h5-16,26-27,29-30,32,39,41H,17-20H2,1-4H3,(H,36,40)(H,37,42)/t26-,27+,29-,30+,32+/m0/s1
Definition date:2010-07-12
Last modified:2011-09-02

017
017_svg.jpg
Name:(3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE
Formula:C27 H37 N3 O7 S
SMILES: O=S(=O)(c1ccc(N)cc1)N(CC(C)C)CC(O)C(NC(=O)OC2COC3OCCC23)Cc4ccccc4
InChi: InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1
Definition date:2004-01-27
Last modified:2011-06-04

018
018_svg.jpg
Name:2-nitro-N-(thiophen-3-ylmethyl)-4-(trifluoromethyl)aniline
Formula:C12 H9 F3 N2 O2 S
SMILES: FC(F)(F)c1ccc(c([N+]([O-])=O)c1)NCc2ccsc2
InChi: InChI=1S/C12H9F3N2O2S/c13-12(14,15)9-1-2-10(11(5-9)17(18)19)16-6-8-3-4-20-7-8/h1-5,7,16H,6H2
Definition date:2009-05-07
Last modified:2011-06-04

019
019_svg.jpg
Name:methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamic acid
Formula:C9 H14 N2 O2 S
SMILES: O=C(O)N(Cc1nc(sc1)C(C)C)C
InChi: InChI=1S/C9H14N2O2S/c1-6(2)8-10-7(5-14-8)4-11(3)9(12)13/h5-6H,4H2,1-3H3,(H,12,13)
Definition date:2010-12-10
Last modified:2012-01-13

01a
01A_svg.jpg
Name:4-Chlorophenacyl-coenzyme A
Formula:C29 H41 Cl N7 O17 P3 S
SMILES: Clc1ccc(cc1)C(=O)CSCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC4OC(n3cnc2c(ncnc23)N)C(O)C4OP(=O)(O)O
InChi: InChI=1S/C29H41ClN7O17P3S/c1-29(2,24(41)27(42)33-8-7-20(39)32-9-10-58-12-18(38)16-3-5-17(30)6-4-16)13-51-57(48,49)54-56(46,47)50-11-19-23(53-55(43,44)45)22(40)28(52-19)37-15-36-21-25(31)34-14-35-26(21)37/h3-6,14-15,19,22-24,28,40-41H,7-13H2,1-2H3,(H,32,39)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/t19-,22-,23-,24+,28-/m1/s1
Definition date:2008-04-28
Last modified:2011-06-04

01b
01B_svg.jpg
Name:(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoic acid
Formula:C10 H13 N O3
SMILES: O=C(O)C(O)C(N)Cc1ccccc1
InChi: InChI=1S/C10H13NO3/c11-8(9(12)10(13)14)6-7-4-2-1-3-5-7/h1-5,8-9,12H,6,11H2,(H,13,14)/t8-,9+/m1/s1
Definition date:2010-06-18
Last modified:2011-07-13

01c
01C_svg.jpg
Name:(4S)-4-amino-1,1,1,2,2-pentafluoro-5-(1H-indol-3-yl)pentan-3-one
Formula:C13 H11 F5 N2 O
SMILES: FC(F)(F)C(F)(F)C(=O)C(N)Cc2c1ccccc1nc2
InChi: InChI=1S/C13H11F5N2O/c14-12(15,13(16,17)18)11(21)9(19)5-7-6-20-10-4-2-1-3-8(7)10/h1-4,6,9,20H,5,19H2/t9-/m0/s1
Definition date:2011-02-22
Last modified:2012-01-13

01e
01E_svg.jpg
Name:(2S)-2-(3,3-dimethylbutanoylamino)-N-[(2S)-1-[[(2S,3S)-3-hydroxy-4-[(4-iodophenyl)methylamino]-4-oxo-butan-2-yl]amino]-1,4-dioxo-4-pyrrol-1-yl-butan-2-yl]-3,3-dimethyl-butanamide
Formula:C31 H44 I N5 O6
SMILES: O=C(n1cccc1)CC(C(=O)NC(C)C(O)C(=O)NCc2ccc(I)cc2)NC(=O)C(NC(=O)CC(C)(C)C)C(C)(C)C
InChi: InChI=1S/C31H44IN5O6/c1-19(25(40)28(42)33-18-20-10-12-21(32)13-11-20)34-27(41)22(16-24(39)37-14-8-9-15-37)35-29(43)26(31(5,6)7)36-23(38)17-30(2,3)4/h8-15,19,22,25-26,40H,16-18H2,1-7H3,(H,33,42)(H,34,41)(H,35,43)(H,36,38)/t19-,22-,25-,26+/m0/s1
Definition date:2008-11-07
Last modified:2011-07-13

01f
01F_svg.jpg
Name:ethyl hydrogen carbonate
Formula:C3 H6 O3
SMILES: O=C(O)OCC
InChi: InChI=1S/C3H6O3/c1-2-6-3(4)5/h2H2,1H3,(H,4,5)
Definition date:2011-02-22
Last modified:2012-01-13

01g
01G_svg.jpg
Name:8-morpholin-4-ylguanosine 5'-(tetrahydrogen triphosphate)
Formula:C14 H23 N6 O15 P3
SMILES: O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC4OC(n2c(nc1c2N=C(N)NC1=O)N3CCOCC3)C(O)C4O
InChi: InChI=1S/C14H23N6O15P3/c15-13-17-10-7(11(23)18-13)16-14(19-1-3-31-4-2-19)20(10)12-9(22)8(21)6(33-12)5-32-37(27,28)35-38(29,30)34-36(24,25)26/h6,8-9,12,21-22H,1-5H2,(H,27,28)(H,29,30)(H2,24,25,26)(H3,15,17,18,23)/t6-,8-,9-,12-/m1/s1
Definition date:2007-09-18
Last modified:2011-06-04

01h
01H_svg.jpg
Name:4-hydrazinylbutan-1-amine
Formula:C4 H13 N3
SMILES: NCCCCNN
InChi: InChI=1S/C4H13N3/c5-3-1-2-4-7-6/h7H,1-6H2
Definition date:2011-02-22
Last modified:2012-01-13

01i
01I_svg.jpg
Name:naphtho[2,1-b:7,6-b']difuran-2,8-dicarboxylic acid
Formula:C16 H8 O6
SMILES: O=C(O)c1oc4c(c1)c3cc2oc(cc2cc3cc4)C(=O)O
InChi: InChI=1S/C16H8O6/c17-15(18)13-4-8-3-7-1-2-11-10(6-14(21-11)16(19)20)9(7)5-12(8)22-13/h1-6H,(H,17,18)(H,19,20)
Definition date:2010-03-26
Last modified:2011-06-04

01j
01J_svg.jpg
Name:N-[(S)-hydroxy(morpholin-4-yl)methyl]-beta-phenyl-D-phenylalanine
Formula:C20 H24 N2 O4
SMILES: O=C(O)C(NC(O)N1CCOCC1)C(c2ccccc2)c3ccccc3
InChi: InChI=1S/C20H24N2O4/c23-19(24)18(21-20(25)22-11-13-26-14-12-22)17(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,17-18,20-21,25H,11-14H2,(H,23,24)/t18-,20+/m1/s1
Definition date:2011-02-22
Last modified:2012-01-13

01k
01K_svg.jpg
Name:[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R,20R)-20-carbamoyl-3-hydroxy-2,2-dimethyl-4,8,14,22-tetraoxo-12-thia-5,9,15,21-tetraazatricos-1-yl dihydrogen diphosphate
Formula:C31 H53 N10 O19 P3 S
SMILES: O=C(N)C(NC(=O)C)CCCCNC(=O)CSCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
InChi: InChI=1S/C31H53N10O19P3S/c1-17(42)40-18(27(33)47)6-4-5-8-34-21(44)13-64-11-10-35-20(43)7-9-36-29(48)25(46)31(2,3)14-57-63(54,55)60-62(52,53)56-12-19-24(59-61(49,50)51)23(45)30(58-19)41-16-39-22-26(32)37-15-38-28(22)41/h15-16,18-19,23-25,30,45-46H,4-14H2,1-3H3,(H2,33,47)(H,34,44)(H,35,43)(H,36,48)(H,40,42)(H,52,53)(H,54,55)(H2,32,37,38)(H2,49,50,51)/t18-,19-,23-,24-,25+,30-/m1/s1
Definition date:2007-12-13
Last modified:2011-06-04

01l
01L_svg.jpg
Name:[(1R)-1-amino-4-methoxybutyl]boronic acid
Formula:C5 H14 B N O3
SMILES: OB(O)C(N)CCCOC
InChi: InChI=1S/C5H14BNO3/c1-10-4-2-3-5(7)6(8)9/h5,8-9H,2-4,7H2,1H3/t5-/m0/s1
Definition date:2011-02-22
Last modified:2012-01-13

01m
01M_svg.jpg
Name:(3S)-1-carbamimidoylpiperidine-3-carboxylic acid
Formula:C7 H13 N3 O2
SMILES: O=C(O)C1CCCN(C(=[N@H])N)C1
InChi: InChI=1S/C7H13N3O2/c8-7(9)10-3-1-2-5(4-10)6(11)12/h5H,1-4H2,(H3,8,9)(H,11,12)/t5-/m0/s1
Definition date:2011-02-22
Last modified:2012-01-13

01n
01N_svg.jpg
Name:N-(carboxymethyl)-3-cyclohexyl-D-alanine
Formula:C11 H19 N O4
SMILES: O=C(O)C(NCC(=O)O)CC1CCCCC1
InChi: InChI=1S/C11H19NO4/c13-10(14)7-12-9(11(15)16)6-8-4-2-1-3-5-8/h8-9,12H,1-7H2,(H,13,14)(H,15,16)/t9-/m1/s1
Definition date:2011-02-24
Last modified:2012-01-13

01o
01O_svg.jpg
Name:4-(aminomethyl)-1-methyl-1H-pyrrole-2-carboximidamide
Formula:C7 H12 N4
SMILES: [N@H]=C(c1cc(cn1C)CN)N
InChi: InChI=1S/C7H12N4/c1-11-4-5(3-8)2-6(11)7(9)10/h2,4H,3,8H2,1H3,(H3,9,10)
Definition date:2011-02-24
Last modified:2012-01-13

01p
01P_svg.jpg
Name:N~2~-[3-methoxy-4-(morpholin-4-yl)phenyl]-N~4~-(quinolin-3-yl)pyrimidine-2,4-diamine
Formula:C24 H24 N6 O2
SMILES: n1c5c(cc(c1)Nc2nc(ncc2)Nc4cc(OC)c(N3CCOCC3)cc4)cccc5
InChi: InChI=1S/C24H24N6O2/c1-31-22-15-18(6-7-21(22)30-10-12-32-13-11-30)28-24-25-9-8-23(29-24)27-19-14-17-4-2-3-5-20(17)26-16-19/h2-9,14-16H,10-13H2,1H3,(H2,25,27,28,29)
Definition date:2011-02-17
Last modified:2011-06-04

01q
01Q_svg.jpg
Name:5-(aminomethyl)-1-methyl-1H-pyrrole-2-carboximidamide
Formula:C7 H12 N4
SMILES: [N@H]=C(c1ccc(n1C)CN)N
InChi: InChI=1S/C7H12N4/c1-11-5(4-8)2-3-6(11)7(9)10/h2-3H,4,8H2,1H3,(H3,9,10)
Definition date:2011-02-24
Last modified:2012-01-13

01r
01R_svg.jpg
Name:N-(pyridin-4-yl)ethane-1,2-diamine
Formula:C7 H11 N3
SMILES: n1ccc(NCCN)cc1
InChi: InChI=1S/C7H11N3/c8-3-6-10-7-1-4-9-5-2-7/h1-2,4-5H,3,6,8H2,(H,9,10)
Definition date:2011-02-24
Last modified:2012-01-13

01s
01S_svg.jpg
Name:N-[(2R)-2-(hydroxycarbamoyl)-4-methylpentanoyl]-L-alanylglycinamide
Formula:C12 H22 N4 O5
SMILES: O=C(N)CNC(=O)C(NC(=O)C(C(=O)NO)CC(C)C)C
InChi: InChI=1S/C12H22N4O5/c1-6(2)4-8(12(20)16-21)11(19)15-7(3)10(18)14-5-9(13)17/h6-8,21H,4-5H2,1-3H3,(H2,13,17)(H,14,18)(H,15,19)(H,16,20)/t7-,8-/m0/s1
Definition date:2008-12-12
Last modified:2011-07-13

01t
01T_svg.jpg
Name:[5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)pyridin-3-yl]acetic acid
Formula:C22 H30 N2 O2
SMILES: O=C(O)Cc1c(nc(c(c1c2ccc(cc2)C)CN)CC(C)(C)C)CC
InChi: InChI=1S/C22H30N2O2/c1-6-18-16(11-20(25)26)21(15-9-7-14(2)8-10-15)17(13-23)19(24-18)12-22(3,4)5/h7-10H,6,11-13,23H2,1-5H3,(H,25,26)
Definition date:2010-08-06
Last modified:2011-06-04

01u
01U_svg.jpg
Name:1,3-benzothiazole-2,6-diamine
Formula:C7 H7 N3 S
SMILES: n1c2ccc(cc2sc1N)N
InChi: InChI=1S/C7H7N3S/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1-3H,8H2,(H2,9,10)
Definition date:2011-02-24
Last modified:2012-01-13

01v
01V_svg.jpg
Name:1-(2,5-dichlorophenyl)methanamine
Formula:C7 H7 Cl2 N
SMILES: Clc1ccc(Cl)cc1CN
InChi: InChI=1S/C7H7Cl2N/c8-6-1-2-7(9)5(3-6)4-10/h1-3H,4,10H2
Definition date:2011-02-24
Last modified:2012-01-13

01w
01W_svg.jpg
Name:(2S)-2-ammonio-4-[(2,4-dinitrophenyl)amino]butanoate
Formula:C10 H12 N4 O6
SMILES: [O-][N+](=O)c1ccc(NCCC(C([O-])=O)[NH3+])c(c1)[N+]([O-])=O
InChi: InChI=1S/C10H12N4O6/c11-7(10(15)16)3-4-12-8-2-1-6(13(17)18)5-9(8)14(19)20/h1-2,5,7,12H,3-4,11H2,(H,15,16)/t7-/m0/s1
Definition date:2008-07-21
Last modified:2011-06-04

01x
01X_svg.jpg
Name:[2-(aminomethyl)-4-chlorophenoxy]acetic acid
Formula:C9 H10 Cl N O3
SMILES: Clc1cc(c(OCC(=O)O)cc1)CN
InChi: InChI=1S/C9H10ClNO3/c10-7-1-2-8(6(3-7)4-11)14-5-9(12)13/h1-3H,4-5,11H2,(H,12,13)
Definition date:2011-02-24
Last modified:2012-01-13

01y
01Y_svg.jpg
Name:(cyclopentyloxy)acetic acid
Formula:C7 H12 O3
SMILES: O=C(O)COC1CCCC1
InChi: InChI=1S/C7H12O3/c8-7(9)5-10-6-3-1-2-4-6/h6H,1-5H2,(H,8,9)
Definition date:2011-02-24
Last modified:2012-01-13

01z
01Z_svg.jpg
Name:(cyclohexyloxy)acetic acid
Formula:C8 H14 O3
SMILES: O=C(O)COC1CCCCC1
InChi: InChI=1S/C8H14O3/c9-8(10)6-11-7-4-2-1-3-5-7/h7H,1-6H2,(H,9,10)
Definition date:2011-02-24
Last modified:2012-01-13

020
020_svg.jpg
Name:N-(furan-2-ylmethyl)-2-nitro-4-(trifluoromethyl)aniline
Formula:C12 H9 F3 N2 O3
SMILES: FC(F)(F)c1ccc(c([N+]([O-])=O)c1)NCc2occc2
InChi: InChI=1S/C12H9F3N2O3/c13-12(14,15)8-3-4-10(11(6-8)17(18)19)16-7-9-2-1-5-20-9/h1-6,16H,7H2
Definition date:2009-05-07
Last modified:2011-06-04

021
021_svg.jpg
Name:N-cyclopentylglycine
Formula:C7 H13 N O2
SMILES: O=C(O)CNC1CCCC1
InChi: InChI=1S/C7H13NO2/c9-7(10)5-8-6-3-1-2-4-6/h6,8H,1-5H2,(H,9,10)
Definition date:2011-02-24
Last modified:2012-01-13

022
022_svg.jpg
Name:3-{1-(4-carbamoyl-2-methylphenyl)-5-[4-(1H-imidazol-1-yl)phenyl]-1H-pyrrol-2-yl}propanoic acid
Formula:C24 H22 N4 O3
SMILES: O=C(O)CCc4ccc(c2ccc(n1ccnc1)cc2)n4c3c(cc(C(=O)N)cc3)C
InChi: InChI=1S/C24H22N4O3/c1-16-14-18(24(25)31)4-9-21(16)28-20(8-11-23(29)30)7-10-22(28)17-2-5-19(6-3-17)27-13-12-26-15-27/h2-7,9-10,12-15H,8,11H2,1H3,(H2,25,31)(H,29,30)
Definition date:2011-02-09
Last modified:2011-06-04

023
023_svg.jpg
Name:N^2^-[(2R)-2-{(1S)-1-[FORMYL(HYDROXY)AMINO]ETHYL}-5-PHENYLPENTANOYL]-N,3-DIMETHYL-L-VALINAMIDE
Formula:C21 H33 N3 O4
SMILES: O=C(NC)C(NC(=O)C(CCCc1ccccc1)C(N(O)C=O)C)C(C)(C)C
InChi: InChI=1S/C21H33N3O4/c1-15(24(28)14-25)17(13-9-12-16-10-7-6-8-11-16)19(26)23-18(20(27)22-5)21(2,3)4/h6-8,10-11,14-15,17-18,28H,9,12-13H2,1-5H3,(H,22,27)(H,23,26)/t15-,17+,18+/m0/s1
Definition date:2009-07-22
Last modified:2011-06-04

024
024_svg.jpg
Name:4-BROMO-3-(CARBOXYMETHOXY)-5-[3-(CYCLOHEXYLAMINO)PHENYL]THIOPHENE-2-CARBOXYLIC ACID
Formula:C19 H20 Br N O5 S
SMILES: O=C(O)c3sc(c1cc(ccc1)NC2CCCCC2)c(Br)c3OCC(=O)O
InChi: InChI=1S/C19H20BrNO5S/c20-15-16(26-10-14(22)23)18(19(24)25)27-17(15)11-5-4-8-13(9-11)21-12-6-2-1-3-7-12/h4-5,8-9,12,21H,1-3,6-7,10H2,(H,22,23)(H,24,25)
Definition date:2006-06-20
Last modified:2011-06-04

025
025_svg.jpg
Name:3-(trifluoromethyl)benzenesulfonic acid
Formula:C7 H5 F3 O3 S
SMILES: FC(F)(F)c1cc(ccc1)S(=O)(=O)O
InChi: InChI=1S/C7H5F3O3S/c8-7(9,10)5-2-1-3-6(4-5)14(11,12)13/h1-4H,(H,11,12,13)
Definition date:2011-02-25
Last modified:2012-01-13

026
026_svg.jpg
Name:3-(piperazin-1-yl)propan-1-amine
Formula:C7 H17 N3
SMILES: N1CCN(CCCN)CC1
InChi: InChI=1S/C7H17N3/c8-2-1-5-10-6-3-9-4-7-10/h9H,1-8H2
Definition date:2011-02-25
Last modified:2012-01-13

027
027_svg.jpg
Name:7-(4-methylpiperazin-1-yl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-(propan-2-yl)phthalazin-1(2H)-one
Formula:C20 H27 N7 O
SMILES: O=C4N(N=C(Nc1nnc(c1)C)c3ccc(N2CCN(C)CC2)cc34)C(C)C
InChi: InChI=1S/C20H27N7O/c1-13(2)27-20(28)17-12-15(26-9-7-25(4)8-10-26)5-6-16(17)19(24-27)21-18-11-14(3)22-23-18/h5-6,11-13H,7-10H2,1-4H3,(H2,21,22,23,24)
Definition date:2010-11-09
Last modified:2011-06-04

028
028_svg.jpg
Name:(1-HYDROXYHEPTANE-1,1-DIYL)BIS(PHOSPHONIC ACID)
Formula:C7 H18 O7 P2
SMILES: O=P(O)(O)C(O)(CCCCCC)P(=O)(O)O
InChi: InChI=1S/C7H18O7P2/c1-2-3-4-5-6-7(8,15(9,10)11)16(12,13)14/h8H,2-6H2,1H3,(H2,9,10,11)(H2,12,13,14)
Definition date:2007-06-28
Last modified:2011-06-04

029
029_svg.jpg
Name:cis-4-(carbamimidamidomethyl)cyclohexanecarboxylic acid
Formula:C9 H17 N3 O2
SMILES: O=C(O)C1CCC(CNC(=[N@H])N)CC1
InChi: InChI=1S/C9H17N3O2/c10-9(11)12-5-6-1-3-7(4-2-6)8(13)14/h6-7H,1-5H2,(H,13,14)(H4,10,11,12)/t6-,7+
Definition date:2011-02-25
Last modified:2012-01-13

02a
02A_svg.jpg
Name:(2S)-azetidine-2-carboxylic acid
Formula:C4 H7 N O2
SMILES: O=C(O)C1NCC1
InChi: InChI=1S/C4H7NO2/c6-4(7)3-1-2-5-3/h3,5H,1-2H2,(H,6,7)/t3-/m0/s1
Definition date:2011-02-25
Last modified:2012-01-13

02b
02B_svg.jpg
Name:4-methoxy-2,3,6-trimethylbenzenesulfonic acid
Formula:C10 H14 O4 S
SMILES: O=S(=O)(O)c1c(c(c(OC)cc1C)C)C
InChi: InChI=1S/C10H14O4S/c1-6-5-9(14-4)7(2)8(3)10(6)15(11,12)13/h5H,1-4H3,(H,11,12,13)
Definition date:2011-02-25
Last modified:2012-01-13

02c
02C_svg.jpg
Name:2-(aminomethyl)-1,3-thiazole-4-carboximidamide
Formula:C5 H8 N4 S
SMILES: n1c(C(=[N@H])N)csc1CN
InChi: InChI=1S/C5H8N4S/c6-1-4-9-3(2-10-4)5(7)8/h2H,1,6H2,(H3,7,8)
Definition date:2011-02-25
Last modified:2012-01-13

02d
02D_svg.jpg
Name:5-(aminomethyl)thiophene-2-carboximidamide
Formula:C6 H9 N3 S
SMILES: [N@H]=C(N)c1sc(cc1)CN
InChi: InChI=1S/C6H9N3S/c7-3-4-1-2-5(10-4)6(8)9/h1-2H,3,7H2,(H3,8,9)
Definition date:2011-02-25
Last modified:2012-01-13

02e
02E_svg.jpg
Name:(E,1S)-1-[dihydroxy(diphenoxy)-$l^{5}-phosphanyl]-4-methoxy-but-3-en-1-amine
Formula:C17 H22 N O5 P
SMILES: OP(Oc1ccccc1)(Oc2ccccc2)(O)C(N)C\C=C\OC
InChi: InChI=1S/C17H22NO5P/c1-21-14-8-13-17(18)24(19,20,22-15-9-4-2-5-10-15)23-16-11-6-3-7-12-16/h2-12,14,17,19-20H,13,18H2,1H3/b14-8+/t17-/m0/s1
Definition date:2011-04-06
Last modified:2012-01-13

02f
02F_svg.jpg
Name:[(1S)-1-amino-4-methoxybutyl]phosphonic acid
Formula:C5 H14 N O4 P
SMILES: O=P(O)(O)C(N)CCCOC
InChi: InChI=1S/C5H14NO4P/c1-10-4-2-3-5(6)11(7,8)9/h5H,2-4,6H2,1H3,(H2,7,8,9)/t5-/m0/s1
Definition date:2011-04-06
Last modified:2012-01-13

02g
02G_svg.jpg
Name:(3S,4E)-3-hydroxy-7-sulfanylhept-4-enoic acid
Formula:C7 H12 O3 S
SMILES: O=C(O)CC(O)/C=C/CCS
InChi: InChI=1S/C7H12O3S/c8-6(5-7(9)10)3-1-2-4-11/h1,3,6,8,11H,2,4-5H2,(H,9,10)/b3-1+/t6-/m1/s1
Definition date:2011-05-04
Last modified:2011-08-19

02h
02H_svg.jpg
Name:(2S,3S,5S)-2,5-diamino-6-phenyl-1-[4-(pyridin-3-yl)phenyl]hexan-3-ol
Formula:C23 H27 N3 O
SMILES: OC(CC(N)Cc1ccccc1)C(N)Cc3ccc(c2cccnc2)cc3
InChi: InChI=1S/C23H27N3O/c24-21(13-17-5-2-1-3-6-17)15-23(27)22(25)14-18-8-10-19(11-9-18)20-7-4-12-26-16-20/h1-12,16,21-23,27H,13-15,24-25H2/t21-,22-,23-/m0/s1
Definition date:2011-06-03
Last modified:2012-04-06

02i
02I_svg.jpg
Name:(6S,7S,8S,10R)-4-amino-8-hydroxy-7,8,9,10-tetrahydro-6H-7,10-epoxyazepino[1,2-e]purin-6-yl dihydrogen phosphate
Formula:C10 H12 N5 O6 P
SMILES: O=P(O)(O)OC3c2nc1c(ncnc1N)n2C4OC3C(O)C4
InChi: InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15-4-1-3(16)6(20-4)7(10(15)14-5)21-22(17,18)19/h2-4,6-7,16H,1H2,(H2,11,12,13)(H2,17,18,19)/t3-,4+,6-,7+/m0/s1
Definition date:2011-07-27
Last modified:2012-06-22

02j
02J_svg.jpg
Name:5-methyl-1,2-oxazole-3-carboxylic acid
Formula:C5 H5 N O3
SMILES: O=C(O)c1noc(c1)C
InChi: InChI=1S/C5H5NO3/c1-3-2-4(5(7)8)6-9-3/h2H,1H3,(H,7,8)
Definition date:2011-06-17
Last modified:2012-06-08

02k
02K_svg.jpg
Name:1-aminocyclohexanecarboxylic acid
Formula:C7 H13 N O2
SMILES: O=C(O)C1(N)CCCCC1
InChi: InChI=1S/C7H13NO2/c8-7(6(9)10)4-2-1-3-5-7/h1-5,8H2,(H,9,10)
Definition date:2011-06-15
Last modified:2011-10-28

02l
02L_svg.jpg
Name:N-(2,2-dimethylpropyl)-L-asparagine
Formula:C9 H18 N2 O3
SMILES: O=C(NCC(C)(C)C)CC(N)C(=O)O
InChi: InChI=1S/C9H18N2O3/c1-9(2,3)5-11-7(12)4-6(10)8(13)14/h6H,4-5,10H2,1-3H3,(H,11,12)(H,13,14)/t6-/m0/s1
Definition date:2011-06-17
Last modified:2012-06-08

02n
02N_svg.jpg
Name:1-(4-methylphenyl)methanamine
Formula:C8 H11 N
SMILES: NCc1ccc(cc1)C
InChi: InChI=1S/C8H11N/c1-7-2-4-8(6-9)5-3-7/h2-5H,6,9H2,1H3
Definition date:2011-06-17
Last modified:2012-06-08

02o
02O_svg.jpg
Name:3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-L-alanine
Formula:C9 H15 N3 O3
SMILES: O=C(O)C(N)Cc1nc(no1)C(C)(C)C
InChi: InChI=1S/C9H15N3O3/c1-9(2,3)8-11-6(15-12-8)4-5(10)7(13)14/h5H,4,10H2,1-3H3,(H,13,14)/t5-/m0/s1
Definition date:2011-06-21
Last modified:2012-06-08

02p
02P_svg.jpg
Name:D-phenylalanyl-N-[(4-chloro-1-methylpyridinium-2-yl)methyl]-L-prolinamide
Formula:C21 H26 Cl N4 O2
SMILES: O=C(NCc1[n+](ccc(Cl)c1)C)C3N(C(=O)C(N)Cc2ccccc2)CCC3
InChi: InChI=1S/C21H25ClN4O2/c1-25-11-9-16(22)13-17(25)14-24-20(27)19-8-5-10-26(19)21(28)18(23)12-15-6-3-2-4-7-15/h2-4,6-7,9,11,13,18-19H,5,8,10,12,14,23H2,1H3/p+1/t18-,19+/m1/s1
Definition date:2011-03-18
Last modified:2012-03-02

02q
02Q_svg.jpg
Name:3-(2-methylphenyl)propanoic acid
Formula:C10 H12 O2
SMILES: O=C(O)CCc1ccccc1C
InChi: InChI=1S/C10H12O2/c1-8-4-2-3-5-9(8)6-7-10(11)12/h2-5H,6-7H2,1H3,(H,11,12)
Definition date:2011-06-24
Last modified:2012-01-13

02r
02R_svg.jpg
Name:1-(2-chlorophenyl)methanamine
Formula:C7 H8 Cl N
SMILES: Clc1ccccc1CN
InChi: InChI=1S/C7H8ClN/c8-7-4-2-1-3-6(7)5-9/h1-4H,5,9H2
Definition date:2011-06-24
Last modified:2012-01-13

02s
02S_svg.jpg
Name:4-(benzyloxy)benzoic acid
Formula:C14 H12 O3
SMILES: O=C(O)c2ccc(OCc1ccccc1)cc2
InChi: InChI=1S/C14H12O3/c15-14(16)12-6-8-13(9-7-12)17-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,15,16)
Definition date:2011-06-27
Last modified:2012-01-13

02t
02T_svg.jpg
Name:1-(3-methylthiophen-2-yl)methanamine
Formula:C6 H9 N S
SMILES: s1c(c(cc1)C)CN
InChi: InChI=1S/C6H9NS/c1-5-2-3-8-6(5)4-7/h2-3H,4,7H2,1H3
Definition date:2011-06-27
Last modified:2012-01-13

02u
02U_svg.jpg
Name:14-methylhexadec-9-enoic acid
Formula:C17 H32 O2
SMILES: O=C(O)CCCCCCC/C=C/CCCC(C)CC
InChi: InChI=1S/C17H32O2/c1-3-16(2)14-12-10-8-6-4-5-7-9-11-13-15-17(18)19/h6,8,16H,3-5,7,9-15H2,1-2H3,(H,18,19)
Definition date:2011-06-10
Last modified:2011-09-30

02v
02V_svg.jpg
Name:(2S)-(3,4-dihydroxyphenyl)(methylamino)ethanoic acid
Formula:C9 H11 N O4
SMILES: O=C(O)C(c1cc(O)c(O)cc1)NC
InChi: InChI=1S/C9H11NO4/c1-10-8(9(13)14)5-2-3-6(11)7(12)4-5/h2-4,8,10-12H,1H3,(H,13,14)/t8-/m0/s1
Definition date:2011-06-10
Last modified:2011-09-30

02w
02W_svg.jpg
Name:2-(2-methyl-1H-benzimidazol-1-yl)ethanamine
Formula:C10 H13 N3
SMILES: n2c1ccccc1n(c2C)CCN
InChi: InChI=1S/C10H13N3/c1-8-12-9-4-2-3-5-10(9)13(8)7-6-11/h2-5H,6-7,11H2,1H3
Definition date:2011-07-12
Last modified:2012-01-13

02x
02X_svg.jpg
Name:(2S)-2-(propan-2-yl)butanedioic acid
Formula:C7 H12 O4
SMILES: O=C(O)C(CC(=O)O)C(C)C
InChi: InChI=1S/C7H12O4/c1-4(2)5(7(10)11)3-6(8)9/h4-5H,3H2,1-2H3,(H,8,9)(H,10,11)/t5-/m0/s1
Definition date:2011-07-12
Last modified:2012-01-13

02y
02Y_svg.jpg
Name:6-diazonio-5-oxo-L-norleucine
Formula:C6 H10 N3 O3
SMILES: O=C(CCC(N)C(=O)O)C[N+]#N
InChi: InChI=1S/C6H9N3O3/c7-5(6(11)12)2-1-4(10)3-9-8/h5H,1-3,7H2/p+1/t5-/m0/s1
Definition date:2011-07-18
Last modified:2012-06-01

02z
02Z_svg.jpg
Name:4-amino-2-(phenylamino)-1,3-thiazole-5-carboxamide
Formula:C10 H10 N4 O S
SMILES: O=C(c1sc(nc1N)Nc2ccccc2)N
InChi: InChI=1S/C10H10N4OS/c11-8-7(9(12)15)16-10(14-8)13-6-4-2-1-3-5-6/h1-5H,11H2,(H2,12,15)(H,13,14)
Release date:2012-10-26
Definition date:2011-05-12
Last modified:2012-10-26

030
030_svg.jpg
Name:(3R,3aR,5R,6aR)-3-hydroxyhexahydro-2H-cyclopenta[b]furan-5-yl hydrogen carbonate
Formula:C8 H12 O5
SMILES: O=C(O)OC2CC1C(OCC1O)C2
InChi: InChI=1S/C8H12O5/c9-6-3-12-7-2-4(1-5(6)7)13-8(10)11/h4-7,9H,1-3H2,(H,10,11)/t4-,5-,6+,7-/m1/s1
Definition date:2011-07-28
Last modified:2012-01-13

031
031_svg.jpg
Name:(3aS,5R,6aR)-hexahydro-2H-cyclopenta[b]furan-5-yl [(1S,2R)-1-benzyl-2-hydroxy-3-([(4-methoxyphenyl)sulfonyl]{[(2R)-5-oxopyrrolidin-2-yl]methyl}amino)propyl]carbamate
Formula:C30 H39 N3 O8 S
SMILES: O=C1NC(CC1)CN(S(=O)(=O)c2ccc(OC)cc2)CC(O)C(NC(=O)OC4CC3C(OCC3)C4)Cc5ccccc5
InChi: InChI=1S/C30H39N3O8S/c1-39-23-8-10-25(11-9-23)42(37,38)33(18-22-7-12-29(35)31-22)19-27(34)26(15-20-5-3-2-4-6-20)32-30(36)41-24-16-21-13-14-40-28(21)17-24/h2-6,8-11,21-22,24,26-28,34H,7,12-19H2,1H3,(H,31,35)(H,32,36)/t21-,22+,24+,26-,27+,28+/m0/s1
Definition date:2009-04-22
Last modified:2011-06-04

032
032_svg.jpg
Name:N-(3-{[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]carbonyl}-2,4-difluorophenyl)propane-1-sulfonamide
Formula:C23 H18 Cl F2 N3 O3 S
SMILES: O=S(=O)(Nc1ccc(F)c(c1F)C(=O)c3c2cc(cnc2nc3)c4ccc(Cl)cc4)CCC
InChi: InChI=1S/C23H18ClF2N3O3S/c1-2-9-33(31,32)29-19-8-7-18(25)20(21(19)26)22(30)17-12-28-23-16(17)10-14(11-27-23)13-3-5-15(24)6-4-13/h3-8,10-12,29H,2,9H2,1H3,(H,27,28)
Definition date:2010-08-17
Last modified:2011-06-04

033
033_svg.jpg
Name:N-({4'-[(1-BENZOFURAN-2-YLCARBONYL)AMINO]-1,1'-BIPHENYL-4-YL}SULFONYL)-L-VALINE
Formula:C26 H24 N2 O6 S
SMILES: O=C(O)C(NS(=O)(=O)c1ccc(cc1)c2ccc(cc2)NC(=O)c4oc3ccccc3c4)C(C)C
InChi: InChI=1S/C26H24N2O6S/c1-16(2)24(26(30)31)28-35(32,33)21-13-9-18(10-14-21)17-7-11-20(12-8-17)27-25(29)23-15-19-5-3-4-6-22(19)34-23/h3-16,24,28H,1-2H3,(H,27,29)(H,30,31)/t24-/m0/s1
Definition date:2005-06-10
Last modified:2011-06-04

034
034_svg.jpg
Name:5-(4-{[3-(2,6-dichlorophenyl)-5-(propan-2-yl)-1,2-oxazol-4-yl]methoxy}phenyl)-1H-indole-2-carboxylic acid
Formula:C28 H22 Cl2 N2 O4
SMILES: O=C(O)c2nc1ccc(cc1c2)c5ccc(OCc4c(onc4c3c(Cl)cccc3Cl)C(C)C)cc5
InChi: InChI=1S/C28H22Cl2N2O4/c1-15(2)27-20(26(32-36-27)25-21(29)4-3-5-22(25)30)14-35-19-9-6-16(7-10-19)17-8-11-23-18(12-17)13-24(31-23)28(33)34/h3-13,15,31H,14H2,1-2H3,(H,33,34)
Definition date:2011-05-10
Last modified:2011-09-16

035
035_svg.jpg
Name:(2S)-2,7-bis(phosphonooxy)heptanoic acid
Formula:C7 H16 O10 P2
SMILES: O=C(O)C(OP(=O)(O)O)CCCCCOP(=O)(O)O
InChi: InChI=1S/C7H16O10P2/c8-7(9)6(17-19(13,14)15)4-2-1-3-5-16-18(10,11)12/h6H,1-5H2,(H,8,9)(H2,10,11,12)(H2,13,14,15)/t6-/m0/s1
Definition date:2010-11-09
Last modified:2011-06-04

036
036_svg.jpg
Name:(2R)-2,7-bis(phosphonooxy)heptanoic acid
Formula:C7 H16 O10 P2
SMILES: O=C(O)C(OP(=O)(O)O)CCCCCOP(=O)(O)O
InChi: InChI=1S/C7H16O10P2/c8-7(9)6(17-19(13,14)15)4-2-1-3-5-16-18(10,11)12/h6H,1-5H2,(H,8,9)(H2,10,11,12)(H2,13,14,15)/t6-/m1/s1
Definition date:2010-11-09
Last modified:2011-06-04

037
037_svg.jpg
Name:(1S,3aR,6aS)-octahydrocyclopenta[c]pyrrole-1-carboxylic acid
Formula:C8 H13 N O2
SMILES: O=C(O)C1NCC2CCCC12
InChi: InChI=1S/C8H13NO2/c10-8(11)7-6-3-1-2-5(6)4-9-7/h5-7,9H,1-4H2,(H,10,11)/t5-,6-,7-/m0/s1
Release date:2012-08-31
Definition date:2011-08-08
Last modified:2012-08-31

038
038_svg.jpg
Name:3-[[(2S)-2-[[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-(1H-1,2,3,4-tetrazol-5-ylcarbonylamino)propanoyl]amino]-3-methyl-butanoyl]amino]-4-methyl-pentanoyl]amino]methyl]-2-hydroxy-4-phenyl-butanoyl]amino]benzoic acid
Formula:C34 H46 N10 O8
SMILES:
InChi: InChI=1S/C34H46N10O8/c1-19(2)15-25(39-30(47)26(20(3)4)40-28(45)24(35)17-36-31(48)27-41-43-44-42-27)29(46)37-18-34(52,14-13-21-9-6-5-7-10-21)33(51)38-23-12-8-11-22(16-23)32(49)50/h5-12,16,19-20,24-26,52H,13-15,17-18,35H2,1-4H3,(H,36,48)(H,37,46)(H,38,51)(H,39,47)(H,40,45)(H,49,50)(H,41,42,43,44)/t24-,25-,26-,34+/m0/s1
Definition date:2010-05-14
Last modified:2012-01-05

039
039_svg.jpg
Name:2-((9H-PURIN-6-YLTHIO)METHYL)-5-CHLORO-3-(2-METHOXYPHENYL)QUINAZOLIN-4(3H)-ONE
Formula:C21 H15 Cl N6 O2 S
SMILES: Clc2cccc3N=C(N(c1ccccc1OC)C(=O)c23)CSc5ncnc4c5ncn4
InChi: InChI=1S/C21H15ClN6O2S/c1-30-15-8-3-2-7-14(15)28-16(27-13-6-4-5-12(22)17(13)21(28)29)9-31-20-18-19(24-10-23-18)25-11-26-20/h2-8,10-11H,9H2,1H3,(H,23,24,25,26)
Definition date:2006-03-16
Last modified:2011-06-04

03a
03A_svg.jpg
Name:(3S)-3-amino-N-cyclopropyl-2-oxohexanamide
Formula:C9 H16 N2 O2
SMILES: O=C(C(=O)NC1CC1)C(N)CCC
InChi: InChI=1S/C9H16N2O2/c1-2-3-7(10)8(12)9(13)11-6-4-5-6/h6-7H,2-5,10H2,1H3,(H,11,13)/t7-/m0/s1
Release date:2012-08-31
Definition date:2011-08-08
Last modified:2012-08-31

03b
03B_svg.jpg
Name:5-(4-chlorophenyl)-4-{3-[4-(4-{[(4-{[(2R)-4-(dimethylamino)-1-(phenylsulfanyl)butan-2-yl]amino}-3-nitrophenyl)sulfonyl]amino}phenyl)piperazin-1-yl]phenyl}-1,2-dimethyl-1H-pyrrole-3-carboxylic acid
Formula:C47 H50 Cl N7 O6 S2
SMILES: [O-][N+](=O)c2cc(ccc2NC(CCN(C)C)CSc1ccccc1)S(=O)(=O)Nc3ccc(cc3)N7CCN(c6cccc(c5c(c4ccc(Cl)cc4)n(c(c5C(=O)O)C)C)c6)CC7
InChi: InChI=1S/C47H50ClN7O6S2/c1-32-44(47(56)57)45(46(52(32)4)33-13-15-35(48)16-14-33)34-9-8-10-39(29-34)54-27-25-53(26-28-54)38-19-17-36(18-20-38)50-63(60,61)41-21-22-42(43(30-41)55(58)59)49-37(23-24-51(2)3)31-62-40-11-6-5-7-12-40/h5-22,29-30,37,49-50H,23-28,31H2,1-4H3,(H,56,57)/t37-/m1/s1
Definition date:2011-07-07
Last modified:2012-06-29

03c
03C_svg.jpg
Name:[5-amino-1-(2-methylphenyl)-1H-pyrazol-4-yl]{3-[1-(methylsulfonyl)piperidin-4-yl]phenyl}methanone
Formula:C23 H26 N4 O3 S
SMILES: O=S(=O)(N4CCC(c3cccc(C(=O)c1c(N)n(nc1)c2ccccc2C)c3)CC4)C
InChi: InChI=1S/C23H26N4O3S/c1-16-6-3-4-9-21(16)27-23(24)20(15-25-27)22(28)19-8-5-7-18(14-19)17-10-12-26(13-11-17)31(2,29)30/h3-9,14-15,17H,10-13,24H2,1-2H3
Definition date:2010-11-09
Last modified:2011-06-04

03d
03D_svg.jpg
Name:(2R,4S,5S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-(cyclopropylmethyl)-4,5-dihydroxy-6-phenylhexanamide
Formula:C30 H49 N O5
SMILES: O=C(NC(CC1CCCCC1)C(O)C(O)CC(C)C)C(CC2CC2)CC(O)C(O)Cc3ccccc3
InChi: InChI=1S/C30H49NO5/c1-20(2)15-28(34)29(35)25(17-21-9-5-3-6-10-21)31-30(36)24(16-23-13-14-23)19-27(33)26(32)18-22-11-7-4-8-12-22/h4,7-8,11-12,20-21,23-29,32-35H,3,5-6,9-10,13-19H2,1-2H3,(H,31,36)/t24-,25+,26+,27+,28+,29-/m1/s1
Definition date:2011-08-12
Last modified:2011-08-19

03e
03E_svg.jpg
Name:1-aminocycloheptanecarboxylic acid
Formula:C8 H15 N O2
SMILES: O=C(O)C1(N)CCCCCC1
InChi: InChI=1S/C8H15NO2/c9-8(7(10)11)5-3-1-2-4-6-8/h1-6,9H2,(H,10,11)
Definition date:2011-08-14
Last modified:2011-10-28

03f
03F_svg.jpg
Name:(9Z)-N-[(2S,3R,4E)-1-(beta-D-glucopyranosyloxy)-3-hydroxyoctadec-4-en-2-yl]octadec-9-enamide
Formula:C42 H79 N O8
SMILES: O=C(NC(COC1OC(C(O)C(O)C1O)CO)C(O)/C=C/CCCCCCCCCCCCC)CCCCCCC\C=C/CCCCCCCC
InChi: InChI=1S/C42H79NO8/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-38(46)43-35(34-50-42-41(49)40(48)39(47)37(33-44)51-42)36(45)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,29,31,35-37,39-42,44-45,47-49H,3-16,19-28,30,32-34H2,1-2H3,(H,43,46)/b18-17-,31-29+/t35-,36+,37+,39+,40-,41+,42+/m0/s1
Definition date:2011-08-21
Last modified:2012-02-03

03g
03G_svg.jpg
Name:N-(4-chlorophenyl)-N'-(2,2,6,6-tetramethylpiperidin-4-yl)ethanediamide
Formula:C17 H24 Cl N3 O2
SMILES: Clc1ccc(cc1)NC(=O)C(=O)NC2CC(NC(C)(C)C2)(C)C
InChi: InChI=1S/C17H24ClN3O2/c1-16(2)9-13(10-17(3,4)21-16)20-15(23)14(22)19-12-7-5-11(18)6-8-12/h5-8,13,21H,9-10H2,1-4H3,(H,19,22)(H,20,23)
Definition date:2011-08-24
Last modified:2014-12-10

03h
03H_svg.jpg
Name:(2S)-2-chloro-4-methylpentanoic acid
Formula:C6 H11 Cl O2
SMILES: ClC(C(=O)O)CC(C)C
InChi: InChI=1S/C6H11ClO2/c1-4(2)3-5(7)6(8)9/h4-5H,3H2,1-2H3,(H,8,9)/t5-/m0/s1
Release date:2012-09-28
Definition date:2011-09-28
Last modified:2012-09-28

03i
03I_svg.jpg
Name:(2R)-N-hydroxy-2-methyl-2-(methylsulfonyl)-4-{4'-[3-(morpholin-4-yl)propoxy]biphenyl-4-yl}butanamide
Formula:C25 H34 N2 O6 S
SMILES: O=S(=O)(C)C(C(=O)NO)(C)CCc1ccc(cc1)c3ccc(OCCCN2CCOCC2)cc3
InChi: InChI=1S/C25H34N2O6S/c1-25(24(28)26-29,34(2,30)31)13-12-20-4-6-21(7-5-20)22-8-10-23(11-9-22)33-17-3-14-27-15-18-32-19-16-27/h4-11,29H,3,12-19H2,1-2H3,(H,26,28)/t25-/m1/s1
Definition date:2011-10-04
Last modified:2011-12-30

03j
03J_svg.jpg
Name:3-[4-(4-phenylthiophen-2-yl)phenyl]propanoic acid
Formula:C19 H16 O2 S
SMILES: O=C(O)CCc3ccc(c2scc(c1ccccc1)c2)cc3
InChi: InChI=1S/C19H16O2S/c20-19(21)11-8-14-6-9-16(10-7-14)18-12-17(13-22-18)15-4-2-1-3-5-15/h1-7,9-10,12-13H,8,11H2,(H,20,21)
Definition date:2011-09-29
Last modified:2012-01-13

03k
03K_svg.jpg
Name:N-(5-cyclopropyl-1H-pyrazol-3-yl)benzene-1,4-dicarboxamide
Formula:C14 H14 N4 O2
SMILES: O=C(Nc1nnc(c1)C2CC2)c3ccc(C(=O)N)cc3
InChi: InChI=1S/C14H14N4O2/c15-13(19)9-3-5-10(6-4-9)14(20)16-12-7-11(17-18-12)8-1-2-8/h3-8H,1-2H2,(H2,15,19)(H2,16,17,18,20)
Release date:2013-05-01
Definition date:2011-04-05
Last modified:2013-04-26

03l
03L_svg.jpg
Name:2-({2-chloro-6-[(2,4-dichlorophenyl)sulfanyl]benzyl}carbamoyl)benzoic acid
Formula:C21 H14 Cl3 N O3 S
SMILES: Clc3cc(Cl)ccc3Sc1cccc(Cl)c1CNC(=O)c2ccccc2C(=O)O
InChi: InChI=1S/C21H14Cl3NO3S/c22-12-8-9-19(17(24)10-12)29-18-7-3-6-16(23)15(18)11-25-20(26)13-4-1-2-5-14(13)21(27)28/h1-10H,11H2,(H,25,26)(H,27,28)
Definition date:2011-08-18
Last modified:2012-03-30

03m
03M_svg.jpg
Name:(5Z)-5-[(6-chloro-7-methyl-1H-indol-3-yl)methylidene]-3-(3,4-difluorobenzyl)imidazolidine-2,4-dione
Formula:C20 H14 Cl F2 N3 O2
SMILES: Clc1ccc2c(c1C)ncc2/C=C3/C(=O)N(C(=O)N3)Cc4cc(F)c(F)cc4
InChi: InChI=1S/C20H14ClF2N3O2/c1-10-14(21)4-3-13-12(8-24-18(10)13)7-17-19(27)26(20(28)25-17)9-11-2-5-15(22)16(23)6-11/h2-8,24H,9H2,1H3,(H,25,28)/b17-7-
Definition date:2011-10-04
Last modified:2012-06-22

03n
03N_svg.jpg
Name:4-(aminomethyl)piperidine-1-carboximidamide
Formula:C7 H16 N4
SMILES: [N@H]=C(N)N1CCC(CN)CC1
InChi: InChI=1S/C7H16N4/c8-5-6-1-3-11(4-2-6)7(9)10/h6H,1-5,8H2,(H3,9,10)
Definition date:2011-09-30
Last modified:2012-01-13

03o
03O_svg.jpg
Name:4-({[(6S)-2-amino-5-methyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoic acid
Formula:C15 H18 N6 O3
SMILES: O=C(O)c1ccc(cc1)NCC2N(C=3C(=O)NC(=NC=3NC2)N)C
InChi: InChI=1S/C15H18N6O3/c1-21-10(6-17-9-4-2-8(3-5-9)14(23)24)7-18-12-11(21)13(22)20-15(16)19-12/h2-5,10,17H,6-7H2,1H3,(H,23,24)(H4,16,18,19,20,22)/t10-/m0/s1
Definition date:2011-11-04
Last modified:2011-11-11

03p
03P_svg.jpg
Name:N-{2-[4-({3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl}amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl]ethyl}-3-hydroxy-3-methylbutanamide
Formula:C26 H25 Cl F3 N5 O3
SMILES: FC(F)(F)c4cc(Oc1ccc(cc1Cl)Nc2ncnc3c2n(cc3)CCNC(=O)CC(O)(C)C)ccc4
InChi: InChI=1S/C26H25ClF3N5O3/c1-25(2,37)14-22(36)31-9-11-35-10-8-20-23(35)24(33-15-32-20)34-17-6-7-21(19(27)13-17)38-18-5-3-4-16(12-18)26(28,29)30/h3-8,10,12-13,15,37H,9,11,14H2,1-2H3,(H,31,36)(H,32,33,34)
Definition date:2010-11-30
Last modified:2011-07-31

03q
03Q_svg.jpg
Name:2-{2-[4-({5-chloro-6-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy}ethanol
Formula:C22 H19 Cl F3 N5 O3
SMILES: FC(F)(F)c4cc(Oc1ncc(cc1Cl)Nc2ncnc3c2n(cc3)CCOCCO)ccc4
InChi: InChI=1S/C22H19ClF3N5O3/c23-17-11-15(12-27-21(17)34-16-3-1-2-14(10-16)22(24,25)26)30-20-19-18(28-13-29-20)4-5-31(19)6-8-33-9-7-32/h1-5,10-13,32H,6-9H2,(H,28,29,30)
Definition date:2010-11-30
Last modified:2011-06-04

03r
03R_svg.jpg
Name:2-({6-{3-[AMINO(IMINO)METHYL]PHENOXY}-3,5-DIFLUORO-4-[(1-METHYL-3-PHENYLPROPYL)AMINO]-2-PYRIDINYL}OXY)BENZOIC ACID
Formula:C29 H26 F2 N4 O4
SMILES: O=C(O)c4c(Oc2nc(Oc1cc(C(=[N@H])N)ccc1)c(F)c(c2F)NC(C)CCc3ccccc3)cccc4
InChi: InChI=1S/C29H26F2N4O4/c1-17(14-15-18-8-3-2-4-9-18)34-25-23(30)27(38-20-11-7-10-19(16-20)26(32)33)35-28(24(25)31)39-22-13-6-5-12-21(22)29(36)37/h2-13,16-17H,14-15H2,1H3,(H3,32,33)(H,34,35)(H,36,37)/t17-/m0/s1
Definition date:2005-08-01
Last modified:2011-06-04

03s
03S_svg.jpg
Name:methanesulfonic acid
Formula:C H4 O3 S
SMILES: O=S(=O)(O)C
InChi: InChI=1S/CH4O3S/c1-5(2,3)4/h1H3,(H,2,3,4)
Definition date:2011-09-30
Last modified:2012-01-13

03t
03T_svg.jpg
Name:1-benzothiophene-2-sulfonamide
Formula:C8 H7 N O2 S2
SMILES: O=S(=O)(c2sc1ccccc1c2)N
InChi: InChI=1S/C8H7NO2S2/c9-13(10,11)8-5-6-3-1-2-4-7(6)12-8/h1-5H,(H2,9,10,11)
Definition date:2011-10-05
Last modified:2011-10-14

03u
03U_svg.jpg
Name:methyl 4-{[(2Z)-2-cyano-3-hydroxypent-2-enoyl]amino}-4'-fluorobiphenyl-2-carboxylate
Formula:C20 H17 F N2 O4
SMILES: O=C(Nc1cc(c(cc1)c2ccc(F)cc2)C(=O)OC)C(/C#N)=C(\O)CC
InChi: InChI=1S/C20H17FN2O4/c1-3-18(24)17(11-22)19(25)23-14-8-9-15(16(10-14)20(26)27-2)12-4-6-13(21)7-5-12/h4-10,24H,3H2,1-2H3,(H,23,25)/b18-17-
Definition date:2011-10-05
Last modified:2011-11-11

03v
03V_svg.jpg
Name:naphthalen-2-ol
Formula:C10 H8 O
SMILES: Oc2ccc1c(cccc1)c2
InChi: InChI=1S/C10H8O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11H
Definition date:2011-10-10
Last modified:2011-11-11

03w
03W_svg.jpg
Name:(2R)-propane-1,1,2,3-tetrol
Formula:C3 H8 O4
SMILES: OCC(O)C(O)O
InChi: InChI=1S/C3H8O4/c4-1-2(5)3(6)7/h2-7H,1H2/t2-/m1/s1
Definition date:2011-10-11
Last modified:2011-10-21

03x
03X_svg.jpg
Name:N-{4-[(6,7-dimethoxyquinolin-4-yl)oxy]-3-fluorophenyl}-1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxamide
Formula:C29 H25 F N4 O5
SMILES: Fc3c(Oc1c2cc(OC)c(OC)cc2ncc1)ccc(c3)NC(=O)C=5C(=O)N(c4ccccc4)N(C=5C)C
InChi: InChI=1S/C29H25FN4O5/c1-17-27(29(36)34(33(17)2)19-8-6-5-7-9-19)28(35)32-18-10-11-24(21(30)14-18)39-23-12-13-31-22-16-26(38-4)25(37-3)15-20(22)23/h5-16H,1-4H3,(H,32,35)
Definition date:2011-10-13
Last modified:2012-02-17

03y
03Y_svg.jpg
Name:2-methyl-L-cysteine
Formula:C4 H9 N O2 S
SMILES: O=C(O)C(N)(C)CS
InChi: InChI=1S/C4H9NO2S/c1-4(5,2-8)3(6)7/h8H,2,5H2,1H3,(H,6,7)/t4-/m0/s1
Definition date:2011-05-04
Last modified:2011-08-19

03z
03Z_svg.jpg
Name:4-[(4-amino-5-benzoyl-1,3-thiazol-2-yl)amino]benzenesulfonamide
Formula:C16 H14 N4 O3 S2
SMILES: O=S(=O)(N)c3ccc(Nc1nc(c(s1)C(=O)c2ccccc2)N)cc3
InChi: InChI=1S/C16H14N4O3S2/c17-15-14(13(21)10-4-2-1-3-5-10)24-16(20-15)19-11-6-8-12(9-7-11)25(18,22)23/h1-9H,17H2,(H,19,20)(H2,18,22,23)
Release date:2012-10-26
Definition date:2011-03-29
Last modified:2012-10-26

040
040_svg.jpg
Name:4-(2-methylphenyl)-2,4-dioxobutanoic acid
Formula:C11 H10 O4
SMILES: O=C(c1ccccc1C)CC(=O)C(=O)O
InChi: InChI=1S/C11H10O4/c1-7-4-2-3-5-8(7)9(12)6-10(13)11(14)15/h2-5H,6H2,1H3,(H,14,15)
Release date:2012-11-02
Definition date:2011-06-06
Last modified:2012-11-02

041
041_svg.jpg
Name:2-(3-FLUORO-4-HYDROXYPHENYL)-7-VINYL-1,3-BENZOXAZOL-5-OL
Formula:C15 H10 F N O3
SMILES: Fc3c(O)ccc(c1nc2cc(O)cc(c2o1)\C=C)c3
InChi: InChI=1S/C15H10FNO3/c1-2-8-5-10(18)7-12-14(8)20-15(17-12)9-3-4-13(19)11(16)6-9/h2-7,18-19H,1H2
Definition date:2004-08-19
Last modified:2011-06-04

042
042_svg.jpg
Name:N-{[(2S,3S)-3-(ETHOXYCARBONYL)OXIRAN-2-YL]CARBONYL}-L-THREONYL-L-ISOLEUCINE
Formula:C16 H26 N2 O8
SMILES: O=C(NC(C(=O)NC(C(=O)O)C(C)CC)C(O)C)C1OC1C(=O)OCC
InChi: InChI=1S/C16H26N2O8/c1-5-7(3)9(15(22)23)17-13(20)10(8(4)19)18-14(21)11-12(26-11)16(24)25-6-2/h7-12,19H,5-6H2,1-4H3,(H,17,20)(H,18,21)(H,22,23)/t7-,8+,9-,10-,11-,12-/m0/s1
Definition date:2006-01-04
Last modified:2011-06-04

043
043_svg.jpg
Name:4-(3-bromophenyl)-2,4-dioxobutanoic acid
Formula:C10 H7 Br O4
SMILES: O=C(c1cc(Br)ccc1)CC(=O)C(=O)O
InChi: InChI=1S/C10H7BrO4/c11-7-3-1-2-6(4-7)8(12)5-9(13)10(14)15/h1-4H,5H2,(H,14,15)
Release date:2012-11-02
Definition date:2011-06-06
Last modified:2012-11-02

044
044_svg.jpg
Name:N-{3-fluoro-4-[(7-methoxyquinolin-4-yl)oxy]phenyl}-1-[(2R)-2-hydroxypropyl]-5-methyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxamide
Formula:C30 H27 F N4 O5
SMILES: Fc3c(Oc1c2ccc(OC)cc2ncc1)ccc(c3)NC(=O)C=5C(=O)N(c4ccccc4)N(C=5C)CC(O)C
InChi: InChI=1S/C30H27FN4O5/c1-18(36)17-34-19(2)28(30(38)35(34)21-7-5-4-6-8-21)29(37)33-20-9-12-27(24(31)15-20)40-26-13-14-32-25-16-22(39-3)10-11-23(25)26/h4-16,18,36H,17H2,1-3H3,(H,33,37)/t18-/m1/s1
Definition date:2011-10-14
Last modified:2012-02-17

045
045_svg.jpg
Name:beta-D-fructofuranosyl-(2->6)-beta-D-fructofuranosyl alpha-D-glucopyranoside
Formula:C18 H32 O16
SMILES: O1C(CO)C(O)C(O)C(O)C1OC2(OC(C(O)C2O)COC3(OC(CO)C(O)C3O)CO)CO
InChi: InChI=1S/C18H32O16/c19-1-6-9(23)12(26)13(27)16(31-6)34-18(5-22)15(29)11(25)8(33-18)3-30-17(4-21)14(28)10(24)7(2-20)32-17/h6-16,19-29H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18+/m1/s1
Definition date:2011-11-04
Last modified:2011-11-25

046
046_svg.jpg
Name:5-{[6-(acetylamino)pyrimidin-4-yl]oxy}-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}-2,3-dihydro-1H-indole-1-carboxamide
Formula:C28 H30 F3 N7 O3
SMILES: O=C(Nc5ncnc(Oc1cc4c(cc1)N(C(=O)Nc2ccc(c(c2)C(F)(F)F)CN3CCN(CC3)C)CC4)c5)C
InChi: InChI=1S/C28H30F3N7O3/c1-18(39)34-25-15-26(33-17-32-25)41-22-5-6-24-19(13-22)7-8-38(24)27(40)35-21-4-3-20(23(14-21)28(29,30)31)16-37-11-9-36(2)10-12-37/h3-6,13-15,17H,7-12,16H2,1-2H3,(H,35,40)(H,32,33,34,39)
Definition date:2011-11-10
Last modified:2012-06-29

047
047_svg.jpg
Name:1-CYCLOHEXYL-N-{[1-(4-METHYLPHENYL)-1H-INDOL-3-YL]METHYL}METHANAMINE
Formula:C23 H28 N2
SMILES: c1cccc2c1c(cn2c3ccc(cc3)C)CNCC4CCCCC4
InChi: InChI=1S/C23H28N2/c1-18-11-13-21(14-12-18)25-17-20(22-9-5-6-10-23(22)25)16-24-15-19-7-3-2-4-8-19/h5-6,9-14,17,19,24H,2-4,7-8,15-16H2,1H3
Definition date:2007-04-19
Last modified:2011-06-04

048
048_svg.jpg
Name:N-{2-fluoro-5-[(5-oxo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)amino]phenyl}benzamide
Formula:C24 H21 F N2 O2
SMILES: Fc2ccc(cc2NC(=O)c1ccccc1)Nc4cc3c(C(=O)CCCC3)cc4
InChi: InChI=1S/C24H21FN2O2/c25-21-13-11-19(15-22(21)27-24(29)16-6-2-1-3-7-16)26-18-10-12-20-17(14-18)8-4-5-9-23(20)28/h1-3,6-7,10-15,26H,4-5,8-9H2,(H,27,29)
Release date:2012-11-02
Definition date:2011-12-14
Last modified:2012-11-02

049
049_svg.jpg
Name:2-(acetylamino)-4,5-anhydro-1,2-dideoxy-4-methyl-1-phenyl-D-xylitol
Formula:C14 H19 N O3
SMILES: O=C(NC(C(O)C1(OC1)C)Cc2ccccc2)C
InChi: InChI=1S/C14H19NO3/c1-10(16)15-12(13(17)14(2)9-18-14)8-11-6-4-3-5-7-11/h3-7,12-13,17H,8-9H2,1-2H3,(H,15,16)/t12-,13+,14+/m0/s1
Definition date:2011-11-18
Last modified:2012-02-24

04a
04A_svg.jpg
Name:N,N'-[sulfanediylbis(ethane-2,1-diyl-1,3,4-thiadiazole-5,2-diyl)]bis(2-phenylacetamide)
Formula:C24 H24 N6 O2 S3
SMILES: O=C(Nc1nnc(s1)CCSCCc2nnc(s2)NC(=O)Cc3ccccc3)Cc4ccccc4
InChi: InChI=1S/C24H24N6O2S3/c31-19(15-17-7-3-1-4-8-17)25-23-29-27-21(34-23)11-13-33-14-12-22-28-30-24(35-22)26-20(32)16-18-9-5-2-6-10-18/h1-10H,11-16H2,(H,25,29,31)(H,26,30,32)
Definition date:2011-11-22
Last modified:2011-12-02

04b
04B_svg.jpg
Name:2-amino-1,2,4-trideoxy-4-methyl-1-phenyl-D-xylitol
Formula:C12 H19 N O2
SMILES: OCC(C)C(O)C(N)Cc1ccccc1
InChi: InChI=1S/C12H19NO2/c1-9(8-14)12(15)11(13)7-10-5-3-2-4-6-10/h2-6,9,11-12,14-15H,7-8,13H2,1H3/t9-,11+,12+/m1/s1
Definition date:2011-12-27
Last modified:2012-07-17

04c
04C_svg.jpg
Name:1,2,4-trideoxy-4-methyl-2-{[N-(morpholin-4-ylacetyl)-L-alanyl-O-methyl-L-tyrosyl]amino}-1-phenyl-D-xylitol
Formula:C31 H44 N4 O7
SMILES: O=C(NC(C(=O)NC(C(=O)NC(Cc1ccccc1)C(O)C(C)CO)Cc2ccc(OC)cc2)C)CN3CCOCC3
InChi: InChI=1S/C31H44N4O7/c1-21(20-36)29(38)26(17-23-7-5-4-6-8-23)33-31(40)27(18-24-9-11-25(41-3)12-10-24)34-30(39)22(2)32-28(37)19-35-13-15-42-16-14-35/h4-12,21-22,26-27,29,36,38H,13-20H2,1-3H3,(H,32,37)(H,33,40)(H,34,39)/t21-,22+,26+,27+,29+/m1/s1
Definition date:2011-12-29
Last modified:2012-02-24

04d
04D_svg.jpg
Name:(2R,3R,4S)-4-amino-2,6-dimethylheptane-1,3-diol
Formula:C9 H21 N O2
SMILES: OCC(C(O)C(N)CC(C)C)C
InChi: InChI=1S/C9H21NO2/c1-6(2)4-8(10)9(12)7(3)5-11/h6-9,11-12H,4-5,10H2,1-3H3/t7-,8+,9-/m1/s1
Definition date:2012-01-10
Last modified:2012-02-03

04e
04E_svg.jpg
Name:iodoacetic acid
Formula:C2 H3 I O2
SMILES: ICC(=O)O
InChi: InChI=1S/C2H3IO2/c3-1-2(4)5/h1H2,(H,4,5)
Definition date:2012-05-07
Last modified:2012-05-07

04f
04F_svg.jpg
Name:(1S,2S)-2-amino-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
Formula:C7 H14 N2 O5 S
SMILES: O=C1NCCC1CC(N)C(O)S(=O)(=O)O
InChi: InChI=1S/C7H14N2O5S/c8-5(7(11)15(12,13)14)3-4-1-2-9-6(4)10/h4-5,7,11H,1-3,8H2,(H,9,10)(H,12,13,14)/t4-,5-,7?/m0/s1
Release date:2012-08-31
Definition date:2012-06-20
Last modified:2012-08-31

04g
04G_svg.jpg
Name:7-hydroxy-3H-phenoxazin-3-one
Formula:C12 H7 N O3
SMILES: O=C2C=CC1=Nc3c(OC1=C2)cc(O)cc3
InChi: InChI=1S/C12H7NO3/c14-7-1-3-9-11(5-7)16-12-6-8(15)2-4-10(12)13-9/h1-6,14H
Definition date:2011-10-19
Last modified:2012-05-25

04h
04H_svg.jpg
Name:(3S)-3-(aminomethyl)piperidine-1-carboximidamide
Formula:C7 H16 N4
SMILES: [N@H]=C(N)N1CCCC(CN)C1
InChi: InChI=1S/C7H16N4/c8-4-6-2-1-3-11(5-6)7(9)10/h6H,1-5,8H2,(H3,9,10)/t6-/m0/s1
Definition date:2012-06-24
Last modified:2014-09-05

04j
04J_svg.jpg
Name:Aminopterin
Formula:C19 H20 N8 O5
SMILES: O=C(O)C(NC(=O)c1ccc(cc1)NCc2nc3c(nc2)nc(nc3N)N)CCC(=O)O
InChi: InChI=1S/C19H20N8O5/c20-15-14-16(27-19(21)26-15)23-8-11(24-14)7-22-10-3-1-9(2-4-10)17(30)25-12(18(31)32)5-6-13(28)29/h1-4,8,12,22H,5-7H2,(H,25,30)(H,28,29)(H,31,32)(H4,20,21,23,26,27)/t12-/m0/s1
Release date:2013-08-07
Definition date:2011-11-23
Last modified:2013-08-02

04k
04K_svg.jpg
Name:2-({4-[2-(diethylamino)ethoxy]phenyl}amino)-6-(4-fluorophenoxy)-8-methylpyrido[2,3-d]pyrimidin-7(8H)-one
Formula:C26 H28 F N5 O3
SMILES: Fc4ccc(OC3=Cc1c(nc(nc1)Nc2ccc(OCCN(CC)CC)cc2)N(C3=O)C)cc4
InChi: InChI=1S/C26H28FN5O3/c1-4-32(5-2)14-15-34-21-12-8-20(9-13-21)29-26-28-17-18-16-23(25(33)31(3)24(18)30-26)35-22-10-6-19(27)7-11-22/h6-13,16-17H,4-5,14-15H2,1-3H3,(H,28,29,30)
Definition date:2010-11-09
Last modified:2011-06-04

04l
04L_svg.jpg
Name:2-methyl-N-(2-phenyl-3H-imidazo[4,5-b]pyridin-6-yl)-5-{[(2E)-3-phenylprop-2-enoyl]amino}benzamide
Formula:C29 H23 N5 O2
SMILES: O=C(\C=C\c1ccccc1)Nc2cc(c(cc2)C)C(=O)Nc4cc5nc(c3ccccc3)nc5nc4
InChi: InChI=1S/C29H23N5O2/c1-19-12-14-22(31-26(35)15-13-20-8-4-2-5-9-20)16-24(19)29(36)32-23-17-25-28(30-18-23)34-27(33-25)21-10-6-3-7-11-21/h2-18H,1H3,(H,31,35)(H,32,36)(H,30,33,34)/b15-13+
Definition date:2010-11-09
Last modified:2011-06-04

04m
04M_svg.jpg
Name:5-(morpholin-4-ylsulfonyl)-2-{[3-(octyloxy)benzyl]oxy}benzoic acid
Formula:C26 H35 N O7 S
SMILES: O=S(=O)(N1CCOCC1)c3cc(C(=O)O)c(OCc2cccc(OCCCCCCCC)c2)cc3
InChi: InChI=1S/C26H35NO7S/c1-2-3-4-5-6-7-15-33-22-10-8-9-21(18-22)20-34-25-12-11-23(19-24(25)26(28)29)35(30,31)27-13-16-32-17-14-27/h8-12,18-19H,2-7,13-17,20H2,1H3,(H,28,29)
Release date:2016-09-07
Definition date:2011-06-16
Last modified:2016-09-02

04n
04N_svg.jpg
Name:2-amino-2-deoxy-4,6-O-(phenylmethylidene)-alpha-D-glucopyranose
Formula:C13 H17 N O5
SMILES: O1C(O)C(N)C(O)C2OC(OCC12)c3ccccc3
InChi: InChI=1S/C13H17NO5/c14-9-10(15)11-8(18-12(9)16)6-17-13(19-11)7-4-2-1-3-5-7/h1-5,8-13,15-16H,6,14H2/t8-,9-,10-,11-,12+,13-/m1/s1
Release date:2013-08-07
Definition date:2012-07-26
Last modified:2014-09-05

04o
04O_svg.jpg
Name:2-amino-2-deoxy-4,6-O-[(1R)-3-phenylpropylidene]-alpha-D-glucopyranose
Formula:C15 H21 N O5
SMILES: O1C(O)C(N)C(O)C2OC(OCC12)CCc3ccccc3
InChi: InChI=1S/C15H21NO5/c16-12-13(17)14-10(20-15(12)18)8-19-11(21-14)7-6-9-4-2-1-3-5-9/h1-5,10-15,17-18H,6-8,16H2/t10-,11-,12-,13-,14-,15+/m1/s1
Release date:2013-08-07
Definition date:2012-07-26
Last modified:2014-09-05

04p
04P_svg.jpg
Name:(3R)-3-(hydroxymethyl)piperidine-1-carboximidamide
Formula:C7 H15 N3 O
SMILES: [N@H]=C(N)N1CCCC(CO)C1
InChi: InChI=1S/C7H15N3O/c8-7(9)10-3-1-2-6(4-10)5-11/h6,11H,1-5H2,(H3,8,9)/t6-/m1/s1
Definition date:2012-06-22
Last modified:2014-09-05

04q
04Q_svg.jpg
Name:N-benzylglycine
Formula:C9 H11 N O2
SMILES: O=C(O)CNCc1ccccc1
InChi: InChI=1S/C9H11NO2/c11-9(12)7-10-6-8-4-2-1-3-5-8/h1-5,10H,6-7H2,(H,11,12)
Definition date:2012-06-22
Last modified:2014-09-05

04r
04R_svg.jpg
Name:[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetic acid
Formula:C10 H11 F3 N2 O2
SMILES: FC(F)(F)c1nn(c2c1CCCC2)CC(=O)O
InChi: InChI=1S/C10H11F3N2O2/c11-10(12,13)9-6-3-1-2-4-7(6)15(14-9)5-8(16)17/h1-5H2,(H,16,17)
Definition date:2012-08-01
Last modified:2012-08-03

04s
04S_svg.jpg
Name:(3R)-pyrrolidin-3-amine
Formula:C4 H10 N2
SMILES: NC1CCNC1
InChi: InChI=1S/C4H10N2/c5-4-1-2-6-3-4/h4,6H,1-3,5H2/t4-/m1/s1
Definition date:2012-08-01
Last modified:2012-08-03

04t
04T_svg.jpg
Name:N-(4-{[4-(methylsulfonyl)-2-nitrophenyl]amino}phenyl)acetamide
Formula:C15 H15 N3 O5 S
SMILES: O=S(=O)(c2cc(c(Nc1ccc(NC(=O)C)cc1)cc2)[N+]([O-])=O)C
InChi: InChI=1S/C15H15N3O5S/c1-10(19)16-11-3-5-12(6-4-11)17-14-8-7-13(24(2,22)23)9-15(14)18(20)21/h3-9,17H,1-2H3,(H,16,19)
Release date:2013-12-25
Definition date:2012-09-26
Last modified:2013-12-20

04u
04U_svg.jpg
Name:azanylidene-[(3S,5S)-5-carboxypyrrolidin-3-yl]imino-azanium
Formula:C5 H9 N4 O2
SMILES: O=C(O)C1NCC(/N=[N+]=[N@H])C1
InChi: InChI=1S/C5H8N4O2/c6-9-8-3-1-4(5(10)11)7-2-3/h3-4,6-7H,1-2H2/p+1/t3-,4-/m0/s1
Release date:2013-03-13
Definition date:2012-10-02
Last modified:2014-09-05

04v
04V_svg.jpg
Name:(2S)-pyrrolidine-2-carboximidic acid
Formula:C5 H10 N2 O
SMILES: [N@H]=C(O)C1NCCC1
InChi: InChI=1S/C5H10N2O/c6-5(8)4-2-1-3-7-4/h4,7H,1-3H2,(H2,6,8)/t4-/m0/s1
Release date:2013-03-13
Definition date:2012-10-02
Last modified:2014-09-05

04w
04W_svg.jpg
Name:2-{[3-(decyloxy)benzyl]oxy}-5-nitrobenzoic acid
Formula:C24 H31 N O6
SMILES: [O-][N+](=O)c2ccc(OCc1cccc(OCCCCCCCCCC)c1)c(c2)C(=O)O
InChi: InChI=1S/C24H31NO6/c1-2-3-4-5-6-7-8-9-15-30-21-12-10-11-19(16-21)18-31-23-14-13-20(25(28)29)17-22(23)24(26)27/h10-14,16-17H,2-9,15,18H2,1H3,(H,26,27)
Release date:2016-09-07
Definition date:2011-06-17
Last modified:2016-09-02

04x
04X_svg.jpg
Name:(2S)-5-(morpholin-4-ylmethyl)-1,2,3,6-tetrahydropyridine-2-carboxylic acid
Formula:C11 H18 N2 O3
SMILES: O=C(O)C1NCC(=CC1)CN2CCOCC2
InChi: InChI=1S/C11H18N2O3/c14-11(15)10-2-1-9(7-12-10)8-13-3-5-16-6-4-13/h1,10,12H,2-8H2,(H,14,15)/t10-/m0/s1
Release date:2014-07-30
Definition date:2014-06-19
Last modified:2014-09-05

04z
04Z_svg.jpg
Name:4-{[4-amino-5-(3-methoxybenzoyl)-1,3-thiazol-2-yl]amino}benzenesulfonamide
Formula:C17 H16 N4 O4 S2
SMILES: O=S(=O)(N)c3ccc(Nc1nc(c(s1)C(=O)c2cccc(OC)c2)N)cc3
InChi: InChI=1S/C17H16N4O4S2/c1-25-12-4-2-3-10(9-12)14(22)15-16(18)21-17(26-15)20-11-5-7-13(8-6-11)27(19,23)24/h2-9H,18H2,1H3,(H,20,21)(H2,19,23,24)
Release date:2012-10-26
Definition date:2011-03-29
Last modified:2012-10-26

051
051_svg.jpg
Name:(1R,3R,4S)-4-[({6-[(4-CYANO-2-FLUOROBENZYL)OXY]NAPHTHALEN-2-YL}SULFONYL)AMINO]CYCLOHEXANE-1,3-DICARBOXYLIC ACID
Formula:C26 H23 F N2 O7 S
SMILES: O=S(=O)(NC1C(C(=O)O)CC(C(=O)O)CC1)c4cc3ccc(OCc2ccc(C#N)cc2F)cc3cc4
InChi: InChI=1S/C26H23FN2O7S/c27-23-9-15(13-28)1-2-19(23)14-36-20-6-3-17-11-21(7-4-16(17)10-20)37(34,35)29-24-8-5-18(25(30)31)12-22(24)26(32)33/h1-4,6-7,9-11,18,22,24,29H,5,8,12,14H2,(H,30,31)(H,32,33)/t18-,22-,24+/m1/s1
Definition date:2010-08-26
Last modified:2011-06-04

052
052_svg.jpg
Name:N-cyclopropyl-2-methyl-4-(7-{[2-(morpholin-4-yl)ethyl]amino}-5-phenoxypyrazolo[1,5-a]pyrimidin-3-yl)benzamide
Formula:C29 H32 N6 O3
SMILES: c4(c1cc(C)c(cc1)C(NC2CC2)=O)cnn5c(NCCN3CCOCC3)cc(nc45)Oc6ccccc6
InChi: InChI=1S/C29H32N6O3/c1-20-17-21(7-10-24(20)29(36)32-22-8-9-22)25-19-31-35-26(30-11-12-34-13-15-37-16-14-34)18-27(33-28(25)35)38-23-5-3-2-4-6-23/h2-7,10,17-19,22,30H,8-9,11-16H2,1H3,(H,32,36)
Release date:2016-04-27
Definition date:2015-04-24
Last modified:2016-04-22

053
053_svg.jpg
Name:1-[(2-aminopyridin-4-yl)methyl]-3-(2-oxo-1,2-dihydropyridin-3-yl)-5-(trifluoromethyl)-1H-indole-2-carboxylic acid
Formula:C21 H15 F3 N4 O3
SMILES: FC(F)(F)c1cc2c(cc1)n(c(c2C3=CC=CNC3=O)C(=O)O)Cc4ccnc(N)c4
InChi: InChI=1S/C21H15F3N4O3/c22-21(23,24)12-3-4-15-14(9-12)17(13-2-1-6-27-19(13)29)18(20(30)31)28(15)10-11-5-7-26-16(25)8-11/h1-9H,10H2,(H2,25,26)(H,27,29)(H,30,31)
Definition date:2011-06-28
Last modified:2011-08-26

054
054_svg.jpg
Name:1-[(2-aminopyridin-4-yl)methyl]-3-(2,4-dioxo-1,2-dihydrothieno[3,4-d]pyrimidin-3(4H)-yl)-5-(trifluoromethyl)-1H-indole-2-carboxylic acid
Formula:C22 H14 F3 N5 O4 S
SMILES: FC(F)(F)c1ccc4c(c1)c(N3C(=O)c2cscc2NC3=O)c(C(=O)O)n4Cc5ccnc(N)c5
InChi: InChI=1S/C22H14F3N5O4S/c23-22(24,25)11-1-2-15-12(6-11)17(30-19(31)13-8-35-9-14(13)28-21(30)34)18(20(32)33)29(15)7-10-3-4-27-16(26)5-10/h1-6,8-9H,7H2,(H2,26,27)(H,28,34)(H,32,33)
Definition date:2011-06-29
Last modified:2011-08-26

055
055_svg.jpg
Name:(2S)-{[(3-{[(2-chloro-6-methylphenyl)carbamoyl]amino}naphthalen-2-yl)carbonyl]amino}(phenyl)ethanoic acid
Formula:C27 H22 Cl N3 O4
SMILES: Clc4cccc(c4NC(=O)Nc3cc1ccccc1cc3C(=O)NC(c2ccccc2)C(=O)O)C
InChi: InChI=1S/C27H22ClN3O4/c1-16-8-7-13-21(28)23(16)31-27(35)29-22-15-19-12-6-5-11-18(19)14-20(22)25(32)30-24(26(33)34)17-9-3-2-4-10-17/h2-15,24H,1H3,(H,30,32)(H,33,34)(H2,29,31,35)/t24-/m0/s1
Definition date:2008-06-10
Last modified:2011-06-04

056
056_svg.jpg
Name:3-[(2,4-DICHLOROPHENYL)METHYLSULFANYLMETHYL]BENZOIC ACID
Formula:C15 H12 Cl2 O2 S
SMILES: Clc1cc(Cl)ccc1CSCc2cccc(C(=O)O)c2
InChi: InChI=1S/C15H12Cl2O2S/c16-13-5-4-12(14(17)7-13)9-20-8-10-2-1-3-11(6-10)15(18)19/h1-7H,8-9H2,(H,18,19)
Definition date:2011-06-04
Last modified:2014-09-05

057
057_svg.jpg
Name:N-(2-hydroxy-1,1-dimethylethyl)-1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indole-5-carboxamide
Formula:C21 H22 N4 O2
SMILES: O=C(c1cc2c(cc1)n(cc2c4cc3cccnc3n4)C)NC(C)(C)CO
InChi: InChI=1S/C21H22N4O2/c1-21(2,12-26)24-20(27)14-6-7-18-15(9-14)16(11-25(18)3)17-10-13-5-4-8-22-19(13)23-17/h4-11,26H,12H2,1-3H3,(H,22,23)(H,24,27)
Definition date:2009-01-09
Last modified:2011-06-04

058
058_svg.jpg
Name:1-benzyl-5-chloro-3-(2-fluorophenyl)-1H-indole-2-carboxylic acid
Formula:C22 H15 Cl F N O2
SMILES: Fc4ccccc4c2c1cc(Cl)ccc1n(c2C(=O)O)Cc3ccccc3
InChi: InChI=1S/C22H15ClFNO2/c23-15-10-11-19-17(12-15)20(16-8-4-5-9-18(16)24)21(22(26)27)25(19)13-14-6-2-1-3-7-14/h1-12H,13H2,(H,26,27)
Definition date:2011-06-27
Last modified:2011-08-26

059
059_svg.jpg
Name:(2S)-2-[3-(AMINOMETHYL)PHENYL]-3-{(S)-HYDROXY[(1R)-2-METHYL-1-{[(2-PHENYLETHYL)SULFONYL]AMINO}PROPYL]PHOSPHORYL}PROPANOIC ACID
Formula:C22 H31 N2 O6 P S
SMILES: O=S(=O)(NC(C(C)C)P(=O)(O)CC(c1cccc(c1)CN)C(=O)O)CCc2ccccc2
InChi: InChI=1S/C22H31N2O6PS/c1-16(2)21(24-32(29,30)12-11-17-7-4-3-5-8-17)31(27,28)15-20(22(25)26)19-10-6-9-18(13-19)14-23/h3-10,13,16,20-21,24H,11-12,14-15,23H2,1-2H3,(H,25,26)(H,27,28)/t20-,21+/m0/s1
Definition date:2007-04-20
Last modified:2011-06-04

05b
05B_svg.jpg
Name:2'-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]-5',6'-dihydrospiro[piperidine-4,7'-pyrrolo[3,2-c]pyridin]-4'(1'H)-one
Formula:C22 H21 N5 O3
SMILES: O=C3c1cc(nc1C2(CCNCC2)CN3)c4nc(ncc4)c5ccc6OCOc6c5
InChi: InChI=1S/C22H21N5O3/c28-21-14-10-16(26-19(14)22(11-25-21)4-7-23-8-5-22)15-3-6-24-20(27-15)13-1-2-17-18(9-13)30-12-29-17/h1-3,6,9-10,23,26H,4-5,7-8,11-12H2,(H,25,28)
Definition date:2011-03-17
Last modified:2011-06-04

05l
05L_svg.jpg
Name:heptyl 1-seleno-beta-D-glucopyranoside
Formula:C13 H26 O5 Se
SMILES: [Se](CCCCCCC)C1OC(C(O)C(O)C1O)CO
InChi: InChI=1S/C13H26O5Se/c1-2-3-4-5-6-7-19-13-12(17)11(16)10(15)9(8-14)18-13/h9-17H,2-8H2,1H3/t9-,10-,11+,12-,13+/m1/s1
Definition date:2011-11-29
Last modified:2012-01-06

05n
05N_svg.jpg
Name:(3R,4R)-4-hydroxy-3-methyl-L-proline
Formula:C6 H11 N O3
SMILES: O=C(O)C1NCC(O)C1C
InChi: InChI=1S/C6H11NO3/c1-3-4(8)2-7-5(3)6(9)10/h3-5,7-8H,2H2,1H3,(H,9,10)/t3-,4-,5-/m0/s1
Release date:2012-12-21
Definition date:2012-10-25
Last modified:2012-12-21

05r
05R_svg.jpg
Name:2-(3,4-dichlorophenyl)ethanoic acid
Formula:C8 H6 Cl2 O2
SMILES: Clc1ccc(cc1Cl)CC(=O)O
InChi: InChI=1S/C8H6Cl2O2/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3H,4H2,(H,11,12)
Release date:2013-03-27
Definition date:2012-10-26
Last modified:2014-09-05

05s
05S_svg.jpg
Name:(6S)-6,15,15,18-tetramethyl-17-oxo-2,3,4,5,6,7,14,15,16,17-decahydro-1H-8,12-(metheno)[1,4,9]triazacyclotetradecino[9,8-a]indole-9-carboxamide
Formula:C24 H32 N4 O2
SMILES: O=C(N)c1ccc4cc1NC(C)CNCCCc3c(c2C(=O)CC(Cc2n34)(C)C)C
InChi: InChI=1S/C24H32N4O2/c1-14-13-26-9-5-6-19-15(2)22-20(11-24(3,4)12-21(22)29)28(19)16-7-8-17(23(25)30)18(10-16)27-14/h7-8,10,14,26-27H,5-6,9,11-13H2,1-4H3,(H2,25,30)/t14-/m0/s1
Definition date:2011-02-24
Last modified:2011-06-04

05t
05T_svg.jpg
Name:1-[4-(aminomethyl)cyclohexyl]guanidine
Formula:C8 H18 N4
SMILES: [N@H]=C(N)NC1CCC(CC1)CN
InChi: InChI=1S/C8H18N4/c9-5-6-1-3-7(4-2-6)12-8(10)11/h6-7H,1-5,9H2,(H4,10,11,12)/t6-,7-
Release date:2013-03-27
Definition date:2012-10-26
Last modified:2014-09-05

05u
05U_svg.jpg
Name:(3S,4S)-4-azanyl-2,6-dimethyl-heptan-3-ol
Formula:C9 H21 N O
SMILES:
InChi: InChI=1S/C9H21NO/c1-6(2)5-8(10)9(11)7(3)4/h6-9,11H,5,10H2,1-4H3/t8-,9-/m0/s1
Release date:2014-01-29
Definition date:2012-11-01
Last modified:2014-01-24

05w
05W_svg.jpg
Name:(2R,3S,4S)-4-azanyl-2,6-dimethyl-heptane-1,3-diol
Formula:C9 H21 N O2
SMILES:
InChi: InChI=1S/C9H21NO2/c1-6(2)4-8(10)9(12)7(3)5-11/h6-9,11-12H,4-5,10H2,1-3H3/t7-,8+,9+/m1/s1
Release date:2014-02-12
Definition date:2012-12-10
Last modified:2014-02-07

060
060_svg.jpg
Name:S-methyl-D-cysteine
Formula:C4 H9 N O2 S
SMILES: O=C(O)C(N)CSC
InChi: InChI=1S/C4H9NO2S/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1
Release date:2013-03-20
Definition date:2013-01-25
Last modified:2014-09-05

061
061_svg.jpg
Name:2-BUTYL-6-HYDROXY-3-[2'-(1H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-3H-QUINAZOLIN-4-ONE
Formula:C26 H24 N6 O2
SMILES: O=C1c5cc(O)ccc5N=C(N1Cc4ccc(c2ccccc2c3nnnn3)cc4)CCCC
InChi: InChI=1S/C26H24N6O2/c1-2-3-8-24-27-23-14-13-19(33)15-22(23)26(34)32(24)16-17-9-11-18(12-10-17)20-6-4-5-7-21(20)25-28-30-31-29-25/h4-7,9-15,33H,2-3,8,16H2,1H3,(H,28,29,30,31)
Definition date:1999-07-08
Last modified:2011-06-04

062
062_svg.jpg
Name:3-AZA-9-HYDROXY-9-FLUORENYLCARBONYL-L-PROLYL-2-AMINOMETHYL-5-CHLOROBENZYLAMIDE, N-OXIDE
Formula:C26 H25 Cl N4 O4
SMILES: O=C(NCc1cc(Cl)ccc1CN)C5N(C(=O)C4(O)c2ccccc2c3c[n+]([O-])ccc34)CCC5
InChi: InChI=1S/C26H25ClN4O4/c27-18-8-7-16(13-28)17(12-18)14-29-24(32)23-6-3-10-31(23)25(33)26(34)21-5-2-1-4-19(21)20-15-30(35)11-9-22(20)26/h1-2,4-5,7-9,11-12,15,23,34H,3,6,10,13-14,28H2,(H,29,32)/t23-,26+/m0/s1
Definition date:2005-05-26
Last modified:2011-06-04

064
064_svg.jpg
Name:3-[(E)-2-(2-chloro-4-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}phenyl)ethenyl]benzoic acid
Formula:C28 H22 Cl3 N O4
SMILES: O=C(O)c1cccc(c1)\C=C\c4ccc(OCc3c(onc3c2c(Cl)cccc2Cl)C(C)C)cc4Cl
InChi: InChI=1S/C28H22Cl3NO4/c1-16(2)27-21(26(32-36-27)25-22(29)7-4-8-23(25)30)15-35-20-12-11-18(24(31)14-20)10-9-17-5-3-6-19(13-17)28(33)34/h3-14,16H,15H2,1-2H3,(H,33,34)/b10-9+
Definition date:2008-06-05
Last modified:2011-06-04

065
065_svg.jpg
Name:(3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(2S,3R)-3-HYDROXY-4-(N-ISOBUTYLBENZO[D][1,3]DIOXOLE-5-SULFONAMIDO)-1-PHENYLBUTAN-2-YLCARBAMATE
Formula:C28 H36 N2 O9 S
SMILES: O=S(=O)(c2ccc1OCOc1c2)N(CC(C)C)CC(O)C(NC(=O)OC3COC4OCCC34)Cc5ccccc5
InChi: InChI=1S/C28H36N2O9S/c1-18(2)14-30(40(33,34)20-8-9-24-25(13-20)38-17-37-24)15-23(31)22(12-19-6-4-3-5-7-19)29-28(32)39-26-16-36-27-21(26)10-11-35-27/h3-9,13,18,21-23,26-27,31H,10-12,14-17H2,1-2H3,(H,29,32)/t21-,22-,23+,26-,27+/m0/s1
Definition date:2007-07-03
Last modified:2011-06-04

066
066_svg.jpg
Name:6-{[3-(dimethylcarbamoyl)phenyl]sulfonyl}-4-[(3-methoxyphenyl)amino]-8-methylquinoline-3-carboxamide
Formula:C27 H26 N4 O5 S
SMILES: O=C(N(C)C)c1cc(ccc1)S(=O)(=O)c2cc(c3ncc(c(c3c2)Nc4cccc(OC)c4)C(=O)N)C
InChi: InChI=1S/C27H26N4O5S/c1-16-11-21(37(34,35)20-10-5-7-17(12-20)27(33)31(2)3)14-22-24(16)29-15-23(26(28)32)25(22)30-18-8-6-9-19(13-18)36-4/h5-15H,1-4H3,(H2,28,32)(H,29,30)
Definition date:2009-04-03
Last modified:2011-06-04

067
067_svg.jpg
Name:p-(4-ruthenocenyl-1H-1,2,3-triazol-1-yl)benzenesulfonamide
Formula:C18 H8 N4 O2 Ru S
SMILES: O=S9(=O)N
InChi: InChI=1S/C13H7N4O2S.C5H.Ru/c14-20(18,19)12-7-5-11(6-8-12)17-9-13(15-16-17)10-3-1-2-4-10;1-2-4-5-3-1;/h5-9H,(H2,14,18,19);1H;
Definition date:2010-11-05
Last modified:2011-10-07

068
068_svg.jpg
Name:(3S)-5-(4'-ACETYLBIPHENYL-4-YL)-3-HYDROXYPENTANOIC ACID
Formula:C19 H20 O4
SMILES: O=C(c2ccc(c1ccc(cc1)CCC(O)CC(=O)O)cc2)C
InChi: InChI=1S/C19H20O4/c1-13(20)15-7-9-17(10-8-15)16-5-2-14(3-6-16)4-11-18(21)12-19(22)23/h2-3,5-10,18,21H,4,11-12H2,1H3,(H,22,23)/t18-/m0/s1
Definition date:2009-07-22
Last modified:2011-06-04

069
069_svg.jpg
Name:N,3-DIHYDROXYBENZAMIDE
Formula:C7 H7 N O3
SMILES: O=C(c1cc(O)ccc1)NO
InChi: InChI=1S/C7H7NO3/c9-6-3-1-2-5(4-6)7(10)8-11/h1-4,9,11H,(H,8,10)
Definition date:2009-02-02
Last modified:2011-06-04

06b
06B_svg.jpg
Name:3-bromo-2,6-dimethoxybenzoic acid
Formula:C9 H9 Br O4
SMILES: Brc1ccc(OC)c(c1OC)C(=O)O
InChi: InChI=1S/C9H9BrO4/c1-13-6-4-3-5(10)8(14-2)7(6)9(11)12/h3-4H,1-2H3,(H,11,12)
Release date:2013-09-18
Definition date:2013-04-29
Last modified:2013-09-13

06c
06C_svg.jpg
Name:Iodomethane
Formula:C H3 I
SMILES: IC
InChi: InChI=1S/CH3I/c1-2/h1H3
Definition date:2011-03-03
Last modified:2011-06-04

06f
06F_svg.jpg
Name:1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-{3-[(5-oxo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)amino]phenyl}urea
Formula:C32 H35 N5 O2
SMILES: O=C5c1c(cc(cc1)Nc2cccc(c2)NC(=O)Nc4cc(nn4c3ccc(cc3)C)C(C)(C)C)CCCC5
InChi: InChI=1S/C32H35N5O2/c1-21-12-15-26(16-13-21)37-30(20-29(36-37)32(2,3)4)35-31(39)34-24-10-7-9-23(19-24)33-25-14-17-27-22(18-25)8-5-6-11-28(27)38/h7,9-10,12-20,33H,5-6,8,11H2,1-4H3,(H2,34,35,39)
Release date:2012-12-14
Definition date:2011-12-14
Last modified:2012-12-14

06h
06H_svg.jpg
Name:(6S)-4,6,15,15,18-pentamethyl-5,17-dioxo-2,3,4,5,6,7,14,15,16,17-decahydro-1H-12,8-(metheno)[1,4,9]triazacyclotetradecino[9,8-a]indole-9-carboxamide
Formula:C25 H32 N4 O3
SMILES:
InChi: InChI=1S/C25H32N4O3/c1-14-19-7-6-10-28(5)24(32)15(2)27-18-11-16(8-9-17(18)23(26)31)29(19)20-12-25(3,4)13-21(30)22(14)20/h8-9,11,15,27H,6-7,10,12-13H2,1-5H3,(H2,26,31)/t15-/m0/s1
Definition date:2011-04-01
Last modified:2011-06-04

06j
06J_svg.jpg
Name:(3aR)-13,13,16-trimethyl-15-oxo-1,2,3,3a,4,5,12,14,15,17,18,19-dodecahydro-13H-10,6-(metheno)pyrrolo[2',1':3,4][1,4,9]triazacyclotetradecino[9,8-a]indole-7-carboxamide
Formula:C26 H34 N4 O2
SMILES:
InChi: InChI=1S/C26H34N4O2/c1-16-21-7-5-11-29-10-4-6-18(29)15-28-20-12-17(8-9-19(20)25(27)32)30(21)22-13-26(2,3)14-23(31)24(16)22/h8-9,12,18,28H,4-7,10-11,13-15H2,1-3H3,(H2,27,32)/t18-/m1/s1
Definition date:2011-04-01
Last modified:2011-06-04

06p
06P_svg.jpg
Name:D-phenylalanyl-N-[(1-methylpyridinium-4-yl)methyl]-L-prolinamide
Formula:C21 H27 N4 O2
SMILES: O=C(NCc1cc[n+](cc1)C)C3N(C(=O)C(N)Cc2ccccc2)CCC3
InChi: InChI=1S/C21H26N4O2/c1-24-12-9-17(10-13-24)15-23-20(26)19-8-5-11-25(19)21(27)18(22)14-16-6-3-2-4-7-16/h2-4,6-7,9-10,12-13,18-19H,5,8,11,14-15,22H2,1H3/p+1/t18-,19+/m1/s1
Definition date:2011-03-18
Last modified:2012-02-24

06r
06R_svg.jpg
Name:2-[4-(trifluoromethyl)phenyl]-3H-quinazolin-4-one
Formula:C15 H9 F3 N2 O
SMILES:
InChi: InChI=1S/C15H9F3N2O/c16-15(17,18)10-7-5-9(6-8-10)13-19-12-4-2-1-3-11(12)14(21)20-13/h1-8H,(H,19,20,21)
Release date:2016-04-13
Definition date:2015-03-27
Last modified:2016-04-08

06s
06S_svg.jpg
Name:O-[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3,6-dihydro-9H-purin-9-yl)-2-({[(S)-({(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-4-hydroxy-2-[(thiophosphonooxy)methyl]tetrahydrofuran-3-yl}oxy)(sulfanyl)phosphoryl]oxy}methyl)-4-hydroxytetrahydrofuran-3-yl] dihydrogen (S)-phosphorothioate
Formula:C19 H26 N7 O16 P3 S3
SMILES: O=P(O)(S)OC1C(O)C(OC1COP(=O)(S)OC3C(OC(N2C(=O)NC(=O)C=C2)C3O)COP(=O)(O)S)n4c5NC(=NC(=O)c5nc4)N
InChi: InChI=1S/C19H26N7O16P3S3/c20-18-23-14-9(15(30)24-18)21-5-26(14)17-10(28)12(41-44(34,35)47)7(40-17)4-38-45(36,48)42-13-6(3-37-43(32,33)46)39-16(11(13)29)25-2-1-8(27)22-19(25)31/h1-2,5-7,10-13,16-17,28-29H,3-4H2,(H,36,48)(H,22,27,31)(H2,32,33,46)(H2,34,35,47)(H3,20,23,24,30)/t6-,7-,10-,11-,12-,13-,16-,17-,45+/m1/s1
Release date:2015-01-14
Definition date:2014-10-17
Last modified:2015-01-09

06t
06T_svg.jpg
Name:(5R,6S)-3-(L-alanyl)-5,6,15,15,18-pentamethyl-17-oxo-2,3,4,5,6,7,14,15,16,17-decahydro-1H-12,8-(metheno)[1,5,9]triazacyclotetradecino[1,2-a]indole-9-carboxamide
Formula:C28 H39 N5 O3
SMILES: O=C2c1c(c3n(c1CC(C)(C)C2)c4ccc(c(NC(C(C)CN(C(=O)C(N)C)CC3)C)c4)C(=O)N)C
InChi: InChI=1S/C28H39N5O3/c1-15-14-32(27(36)17(3)29)10-9-22-16(2)25-23(12-28(5,6)13-24(25)34)33(22)19-7-8-20(26(30)35)21(11-19)31-18(15)4/h7-8,11,15,17-18,31H,9-10,12-14,29H2,1-6H3,(H2,30,35)/t15-,17+,18+/m1/s1
Definition date:2011-04-25
Last modified:2011-07-08

06u
06U_svg.jpg
Name:6-ethyl-5-{(3R)-3-[3-methoxy-5-(pyridin-4-yl)phenyl]but-1-yn-1-yl}pyrimidine-2,4-diamine
Formula:C22 H23 N5 O
SMILES: n3c(c(C#CC(c2cc(c1ccncc1)cc(OC)c2)C)c(nc3N)N)CC
InChi: InChI=1S/C22H23N5O/c1-4-20-19(21(23)27-22(24)26-20)6-5-14(2)16-11-17(13-18(12-16)28-3)15-7-9-25-10-8-15/h7-14H,4H2,1-3H3,(H4,23,24,26,27)/t14-/m0/s1
Definition date:2011-05-03
Last modified:2012-05-04

06v
06V_svg.jpg
Name:6-ethyl-5-{(3R)-3-[3-methoxy-5-(morpholin-4-yl)phenyl]but-1-yn-1-yl}pyrimidine-2,4-diamine
Formula:C21 H27 N5 O2
SMILES: n3c(c(C#CC(c1cc(cc(OC)c1)N2CCOCC2)C)c(nc3N)N)CC
InChi: InChI=1S/C21H27N5O2/c1-4-19-18(20(22)25-21(23)24-19)6-5-14(2)15-11-16(13-17(12-15)27-3)26-7-9-28-10-8-26/h11-14H,4,7-10H2,1-3H3,(H4,22,23,24,25)/t14-/m0/s1
Definition date:2011-05-03
Last modified:2012-05-04

06w
06W_svg.jpg
Name:6-ethyl-5-{(3S)-3-[3-methoxy-5-(pyridin-4-yl)phenyl]but-1-yn-1-yl}pyrimidine-2,4-diamine
Formula:C22 H23 N5 O
SMILES: n3c(c(C#CC(c2cc(c1ccncc1)cc(OC)c2)C)c(nc3N)N)CC
InChi: InChI=1S/C22H23N5O/c1-4-20-19(21(23)27-22(24)26-20)6-5-14(2)16-11-17(13-18(12-16)28-3)15-7-9-25-10-8-15/h7-14H,4H2,1-3H3,(H4,23,24,26,27)/t14-/m1/s1
Definition date:2011-07-23
Last modified:2012-03-02

06x
06X_svg.jpg
Name:Amlodipine
Formula:C20 H25 Cl N2 O5
SMILES:
InChi: InChI=1S/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11,22H2,1-3H3/t17-/m1/s1
Release date:2012-09-07
Definition date:2011-09-15
Last modified:2012-09-07

06y
06Y_svg.jpg
Name:2-phenoxyethanoic acid
Formula:C8 H8 O3
SMILES: O=C(O)COc1ccccc1
InChi: InChI=1S/C8H8O3/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)
Definition date:2011-09-19
Last modified:2012-08-10

06z
06Z_svg.jpg
Name:{4-amino-2-[(3-fluorophenyl)amino]-1,3-thiazol-5-yl}(phenyl)methanone
Formula:C16 H12 F N3 O S
SMILES: Fc3cc(Nc1nc(c(s1)C(=O)c2ccccc2)N)ccc3
InChi: InChI=1S/C16H12FN3OS/c17-11-7-4-8-12(9-11)19-16-20-15(18)14(22-16)13(21)10-5-2-1-3-6-10/h1-9H,18H2,(H,19,20)
Release date:2012-10-26
Definition date:2011-04-18
Last modified:2012-10-26

070
070_svg.jpg
Name:(1R,2S)-2-azanyl-3-phenyl-1-[(2R,3R)-3-(phenylmethyl)oxiran-2-yl]propan-1-ol
Formula:C18 H21 N O2
SMILES: OC(C2OC2Cc1ccccc1)C(N)Cc3ccccc3
InChi: InChI=1S/C18H21NO2/c19-15(11-13-7-3-1-4-8-13)17(20)18-16(21-18)12-14-9-5-2-6-10-14/h1-10,15-18,20H,11-12,19H2/t15-,16+,17+,18-/m0/s1
Definition date:2011-09-19
Last modified:2012-08-10

071
071_svg.jpg
Name:8-{[2-methoxy-5-(4-methylpiperazin-1-yl)phenyl]amino}-1-methyl-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxamide
Formula:C23 H28 N8 O2
SMILES: O=C(c2nn(c3c1nc(ncc1CCc23)Nc5cc(N4CCN(C)CC4)ccc5OC)C)N
InChi: InChI=1S/C23H28N8O2/c1-29-8-10-31(11-9-29)15-5-7-18(33-3)17(12-15)26-23-25-13-14-4-6-16-20(22(24)32)28-30(2)21(16)19(14)27-23/h5,7,12-13H,4,6,8-11H2,1-3H3,(H2,24,32)(H,25,26,27)
Definition date:2009-10-22
Last modified:2011-06-04

072
072_svg.jpg
Name:(+/-)(2S,5S)-3-(4-(4-CARBOXYPHENYL)BUTYL)-2-HEPTYL-4-OXO-5-THIAZOLIDINE
Formula:C37 H46 N2 O4 S
SMILES: O=C(O)c1ccc(cc1)CCCCN2C(=O)C(SC2CCCCCCC)CC(=O)N(Cc3ccccc3)Cc4ccccc4
InChi: InChI=1S/C37H46N2O4S/c1-2-3-4-5-12-20-35-39(25-14-13-15-29-21-23-32(24-22-29)37(42)43)36(41)33(44-35)26-34(40)38(27-30-16-8-6-9-17-30)28-31-18-10-7-11-19-31/h6-11,16-19,21-24,33,35H,2-5,12-15,20,25-28H2,1H3,(H,42,43)/t33-,35-/m0/s1
Definition date:1999-07-08
Last modified:2011-06-04

073
073_svg.jpg
Name:(4-{(2S,4E)-2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-2-[4-(METHOXYCARBONYL)PHENYL]-5-PHENYLPENT-4-ENYL}PHENYL)(DIFLUORO)METHYLPHOSPHONIC ACID
Formula:C32 H28 F2 N3 O5 P
SMILES: FC(F)(c1ccc(cc1)CC(c2ccc(C(=O)OC)cc2)(n4nnc3ccccc34)C\C=C\c5ccccc5)P(=O)(O)O
InChi: InChI=1S/C32H28F2N3O5P/c1-42-30(38)25-15-19-26(20-16-25)31(21-7-10-23-8-3-2-4-9-23,37-29-12-6-5-11-28(29)35-36-37)22-24-13-17-27(18-14-24)32(33,34)43(39,40)41/h2-20H,21-22H2,1H3,(H2,39,40,41)/b10-7+/t31-/m1/s1
Definition date:2006-01-05
Last modified:2011-06-04

074
074_svg.jpg
Name:[PROPYLAMINO-3-HYDROXY-BUTAN-1,4-DIONYL]-ISOLEUCYL-PROLINE
Formula:C18 H31 N3 O6
SMILES: O=C(N1C(C(=O)O)CCC1)C(NC(=O)CC(O)C(=O)NCCC)C(C)CC
InChi: InChI=1S/C18H31N3O6/c1-4-8-19-16(24)13(22)10-14(23)20-15(11(3)5-2)17(25)21-9-6-7-12(21)18(26)27/h11-13,15,22H,4-10H2,1-3H3,(H,19,24)(H,20,23)(H,26,27)/t11-,12-,13-,15-/m0/s1
Definition date:1999-07-12
Last modified:2011-06-04

075
075_svg.jpg
Name:(4R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-2-hydroxy-3-({N-[(isoquinolin-5-yloxy)acetyl]-3-(methylsulfonyl)-L-alanyl}amino)-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
Formula:C40 H45 N5 O9 S2
SMILES: O=C(NC2c1ccccc1CC2O)C6N(C(=O)C(O)C(NC(=O)C(NC(=O)COc4c3ccncc3ccc4)CS(=O)(=O)C)Cc5ccccc5)CSC6(C)C
InChi: InChI=1S/C40H45N5O9S2/c1-40(2)36(38(50)44-34-28-14-8-7-12-25(28)19-31(34)46)45(23-55-40)39(51)35(48)29(18-24-10-5-4-6-11-24)43-37(49)30(22-56(3,52)53)42-33(47)21-54-32-15-9-13-26-20-41-17-16-27(26)32/h4-17,20,29-31,34-36,46,48H,18-19,21-23H2,1-3H3,(H,42,47)(H,43,49)(H,44,50)/t29-,30-,31+,34-,35-,36+/m0/s1
Definition date:2007-04-18
Last modified:2011-06-04

076
076_svg.jpg
Name:(S)-N-((1R,2S)-1-((2R,3R)-3-benzyloxiran-2-yl)-1-hydroxy-3-phenylpropan-2-yl)-3-methyl-2-(2-phenoxyacetamido)butanamide
Formula:C31 H36 N2 O5
SMILES: O=C(NC(C(=O)NC(C(O)C2OC2Cc1ccccc1)Cc3ccccc3)C(C)C)COc4ccccc4
InChi: InChI=1S/C31H36N2O5/c1-21(2)28(33-27(34)20-37-24-16-10-5-11-17-24)31(36)32-25(18-22-12-6-3-7-13-22)29(35)30-26(38-30)19-23-14-8-4-9-15-23/h3-17,21,25-26,28-30,35H,18-20H2,1-2H3,(H,32,36)(H,33,34)/t25-,26+,28-,29+,30-/m0/s1
Definition date:2011-09-19
Last modified:2012-08-10

077
077_svg.jpg
Name:(3S)-5-biphenyl-4-yl-3-hydroxypentanoic acid
Formula:C17 H18 O3
SMILES: O=C(O)CC(O)CCc1ccc(cc1)c2ccccc2
InChi: InChI=1S/C17H18O3/c18-16(12-17(19)20)11-8-13-6-9-15(10-7-13)14-4-2-1-3-5-14/h1-7,9-10,16,18H,8,11-12H2,(H,19,20)/t16-/m0/s1
Definition date:2009-07-22
Last modified:2011-06-04

078
078_svg.jpg
Name:(2R,3R,4R,5S)-3,5-bis(azanyl)-1,6-diphenyl-hexane-2,4-diol
Formula:C18 H24 N2 O2
SMILES: OC(Cc1ccccc1)C(N)C(O)C(N)Cc2ccccc2
InChi: InChI=1S/C18H24N2O2/c19-15(11-13-7-3-1-4-8-13)18(22)17(20)16(21)12-14-9-5-2-6-10-14/h1-10,15-18,21-22H,11-12,19-20H2/t15-,16+,17+,18+/m0/s1
Definition date:2011-09-19
Last modified:2012-08-10

079
079_svg.jpg
Name:(S)-N-((2S,3S,4R,5R)-4-amino-3,5-dihydroxy-1,6-diphenylhexan-2-yl)-3-methyl-2-(2-phenoxyacetamido)butanamide
Formula:C31 H39 N3 O5
SMILES: O=C(NC(Cc1ccccc1)C(O)C(N)C(O)Cc2ccccc2)C(NC(=O)COc3ccccc3)C(C)C
InChi: InChI=1S/C31H39N3O5/c1-21(2)29(34-27(36)20-39-24-16-10-5-11-17-24)31(38)33-25(18-22-12-6-3-7-13-22)30(37)28(32)26(35)19-23-14-8-4-9-15-23/h3-17,21,25-26,28-30,35,37H,18-20,32H2,1-2H3,(H,33,38)(H,34,36)/t25-,26+,28+,29-,30+/m0/s1
Definition date:2011-09-19
Last modified:2012-08-10

07b
07B_svg.jpg
Name:dimethyl (1S,2S,4S,5S)-4,5-dihydroxycyclohexane-1,2-dicarboxylate
Formula:C10 H16 O6
SMILES: O=C(OC)C1CC(O)C(O)CC1C(=O)OC
InChi: InChI=1S/C10H16O6/c1-15-9(13)5-3-7(11)8(12)4-6(5)10(14)16-2/h5-8,11-12H,3-4H2,1-2H3/t5-,6-,7-,8-/m0/s1
Definition date:2010-09-10
Last modified:2011-10-14

07e
07E_svg.jpg
Name:(3S)-3-hydroxybutyl beta-D-xylopyranoside
Formula:C9 H18 O6
SMILES: O(CCC(O)C)C1OCC(O)C(O)C1O
InChi: InChI=1S/C9H18O6/c1-5(10)2-3-14-9-8(13)7(12)6(11)4-15-9/h5-13H,2-4H2,1H3/t5-,6+,7-,8+,9+/m0/s1
Release date:2017-07-12
Definition date:2011-09-23
Last modified:2017-07-07

07g
07G_svg.jpg
Name:2-(tert-butylamino)-1-(2-carboxy-6-chloro-1H-indol-3-yl)-1-[(3,4-difluorobenzyl)(formyl)amino]-2-oxoethylium
Formula:C23 H21 Cl F2 N3 O4
SMILES: Fc1ccc(cc1F)CN(C=O)[C+](c3c2ccc(Cl)cc2nc3C(=O)O)C(=O)NC(C)(C)C
InChi: InChI=1S/C23H20ClF2N3O4/c1-23(2,3)28-21(31)20(29(11-30)10-12-4-7-15(25)16(26)8-12)18-14-6-5-13(24)9-17(14)27-19(18)22(32)33/h4-9,11,27H,10H2,1-3H3,(H-,28,31,32,33)/p+1
Definition date:2011-09-26
Last modified:2011-10-28

07h
07H_svg.jpg
Name:[4-(2H-chromen-3-ylmethyl)piperazin-1-yl]-[3-(1H-pyrazol-5-yl)phenyl]methanone
Formula:C24 H24 N4 O2
SMILES:
InChi: InChI=1S/C24H24N4O2/c29-24(21-6-3-5-19(15-21)22-8-9-25-26-22)28-12-10-27(11-13-28)16-18-14-20-4-1-2-7-23(20)30-17-18/h1-9,14-15H,10-13,16-17H2,(H,25,26)
Definition date:2011-09-26
Last modified:2011-10-14

07j
07J_svg.jpg
Name:3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-(6-{[4-(4-ethylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)-1-methylurea
Formula:C26 H31 Cl2 N7 O3
SMILES: Clc1c(OC)cc(OC)c(Cl)c1NC(=O)N(c2ncnc(c2)Nc4ccc(N3CCN(CC)CC3)cc4)C
InChi: InChI=1S/C26H31Cl2N7O3/c1-5-34-10-12-35(13-11-34)18-8-6-17(7-9-18)31-21-15-22(30-16-29-21)33(2)26(36)32-25-23(27)19(37-3)14-20(38-4)24(25)28/h6-9,14-16H,5,10-13H2,1-4H3,(H,32,36)(H,29,30,31)
Definition date:2011-09-27
Last modified:2012-06-08

07k
07K_svg.jpg
Name:8-methylquinolin-4-amine
Formula:C10 H10 N2
SMILES: n1ccc(c2cccc(c12)C)N
InChi: InChI=1S/C10H10N2/c1-7-3-2-4-8-9(11)5-6-12-10(7)8/h2-6H,1H3,(H2,11,12)
Definition date:2011-09-29
Last modified:2011-10-21

07l
07L_svg.jpg
Name:7-hydroxy-2H-chromen-2-one
Formula:C9 H6 O3
SMILES: O=C2Oc1cc(O)ccc1C=C2
InChi: InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H
Definition date:2011-09-29
Last modified:2011-10-07

07m
07M_svg.jpg
Name:8-{[(2-cyanopyridin-3-yl)methyl]sulfanyl}-6-hydroxy-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile
Formula:C16 H12 N4 O2 S
SMILES: N#Cc1ncccc1CSc2nc(O)c(C#N)c3c2COCC3
InChi: InChI=1S/C16H12N4O2S/c17-6-12-11-3-5-22-8-13(11)16(20-15(12)21)23-9-10-2-1-4-19-14(10)7-18/h1-2,4H,3,5,8-9H2,(H,20,21)
Definition date:2011-09-29
Last modified:2011-10-28

07n
07N_svg.jpg
Name:2-[(3S,4R)-4-{[(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)carbonyl]amino}-3-fluoropiperidin-1-yl]-1,3-thiazole-5-carboxylic acid
Formula:C15 H15 Cl2 F N4 O3 S
SMILES: Clc1c(Cl)c(nc1C(=O)NC3C(F)CN(c2ncc(s2)C(=O)O)CC3)C
InChi: InChI=1S/C15H15Cl2FN4O3S/c1-6-10(16)11(17)12(20-6)13(23)21-8-2-3-22(5-7(8)18)15-19-4-9(26-15)14(24)25/h4,7-8,20H,2-3,5H2,1H3,(H,21,23)(H,24,25)/t7-,8+/m0/s1
Definition date:2011-09-30
Last modified:2011-11-11

07o
07O_svg.jpg
Name:S-[(2S)-2-phenylpropanoyl]-L-cysteine
Formula:C12 H15 N O3 S
SMILES: O=C(O)C(N)CSC(=O)C(c1ccccc1)C
InChi: InChI=1S/C12H15NO3S/c1-8(9-5-3-2-4-6-9)12(16)17-7-10(13)11(14)15/h2-6,8,10H,7,13H2,1H3,(H,14,15)/t8-,10-/m0/s1
Definition date:2011-09-30
Last modified:2011-10-21

07p
07P_svg.jpg
Name:N-[(2S,3R)-10-[(1R,2R)-2-decylcyclopropyl]-1-(alpha-D-galactopyranosyloxy)-3-hydroxydecan-2-yl]hexacosanamide
Formula:C55 H107 N O8
SMILES: O=C(NC(COC1OC(C(O)C(O)C1O)CO)C(O)CCCCCCCC2CC2CCCCCCCCCC)CCCCCCCCCCCCCCCCCCCCCCCCC
InChi: InChI=1S/C55H107NO8/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29-34-38-42-51(59)56-48(45-63-55-54(62)53(61)52(60)50(44-57)64-55)49(58)41-37-33-30-32-36-40-47-43-46(47)39-35-31-28-12-10-8-6-4-2/h46-50,52-55,57-58,60-62H,3-45H2,1-2H3,(H,56,59)/t46-,47-,48+,49-,50-,52+,53+,54-,55+/m1/s1
Definition date:2011-10-03
Last modified:2012-01-27

07q
07Q_svg.jpg
Name:1-[(1R)-1-(3-methoxyphenyl)ethyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea
Formula:C18 H18 N4 O2 S
SMILES:
InChi: InChI=1S/C18H18N4O2S/c1-12(14-4-3-5-15(10-14)24-2)20-17(23)22-18-21-16(11-25-18)13-6-8-19-9-7-13/h3-12H,1-2H3,(H2,20,21,22,23)/t12-/m1/s1
Definition date:2011-10-03
Last modified:2012-02-10

07r
07R_svg.jpg
Name:1-[(3-hydroxyphenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea
Formula:C16 H14 N4 O2 S
SMILES:
InChi: InChI=1S/C16H14N4O2S/c21-13-3-1-2-11(8-13)9-18-15(22)20-16-19-14(10-23-16)12-4-6-17-7-5-12/h1-8,10,21H,9H2,(H2,18,19,20,22)
Definition date:2011-10-03
Last modified:2012-08-17

07s
07S_svg.jpg
Name:1-(morpholin-4-yl)-2-[4-(2-{[5-(pyridin-3-yl)-1,3-thiazol-2-yl]amino}pyridin-4-yl)piperazin-1-yl]ethanone
Formula:C23 H27 N7 O2 S
SMILES: O=C(N1CCOCC1)CN5CCN(c2cc(ncc2)Nc3ncc(s3)c4cccnc4)CC5
InChi: InChI=1S/C23H27N7O2S/c31-22(30-10-12-32-13-11-30)17-28-6-8-29(9-7-28)19-3-5-25-21(14-19)27-23-26-16-20(33-23)18-2-1-4-24-15-18/h1-5,14-16H,6-13,17H2,(H,25,26,27)
Definition date:2011-10-03
Last modified:2012-04-06

07t
07T_svg.jpg
Name:6-(3-aminobenzyl)-4-methyl-2-methylsulfinyl-4,6-dihydro-5H-thieno[2',3':4,5]pyrrolo[2,3-d]pyridazin-5-one
Formula:C17 H16 N4 O2 S2
SMILES: O=C1N(N=Cc3c1n(c2cc(sc23)S(=O)C)C)Cc4cccc(N)c4
InChi: InChI=1S/C17H16N4O2S2/c1-20-13-7-14(25(2)23)24-16(13)12-8-19-21(17(22)15(12)20)9-10-4-3-5-11(18)6-10/h3-8H,9,18H2,1-2H3/t25-/m1/s1
Release date:2012-09-07
Definition date:2011-10-05
Last modified:2012-09-07

07u
07U_svg.jpg
Name:2-methyl-N~1~-[3-(pyridin-4-yl)-2,6-naphthyridin-1-yl]propane-1,2-diamine
Formula:C17 H19 N5
SMILES: n2cc1cc(nc(c1cc2)NCC(N)(C)C)c3ccncc3
InChi: InChI=1S/C17H19N5/c1-17(2,18)11-21-16-14-5-8-20-10-13(14)9-15(22-16)12-3-6-19-7-4-12/h3-10H,11,18H2,1-2H3,(H,21,22)
Definition date:2011-10-06
Last modified:2011-11-25

07v
07V_svg.jpg
Name:(5R)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one
Formula:C10 H14 O
SMILES: O=C1C(=CCC(C(=C)\C)C1)C
InChi: InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3/t9-/m1/s1
Release date:2012-09-21
Definition date:2011-10-07
Last modified:2012-09-21

07z
07Z_svg.jpg
Name:4-{[4-amino-5-(pyridin-3-ylcarbonyl)-1,3-thiazol-2-yl]amino}benzoic acid
Formula:C16 H12 N4 O3 S
SMILES: O=C(O)c3ccc(Nc1nc(c(s1)C(=O)c2cccnc2)N)cc3
InChi: InChI=1S/C16H12N4O3S/c17-14-13(12(21)10-2-1-7-18-8-10)24-16(20-14)19-11-5-3-9(4-6-11)15(22)23/h1-8H,17H2,(H,19,20)(H,22,23)
Release date:2012-10-26
Definition date:2011-04-18
Last modified:2012-10-26

082
082_svg.jpg
Name:(5R)-5-(3-{[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl]methyl}phenyl)-5-methyl-1,3-oxazolidine-2,4-dione
Formula:C26 H20 N4 O6
SMILES: O=C1NC(=O)OC1(c2cccc(c2)CN6c3ccccc3N(c5noc4cc(OC)ccc45)C6=O)C
InChi: InChI=1S/C26H20N4O6/c1-26(23(31)27-24(32)35-26)16-7-5-6-15(12-16)14-29-19-8-3-4-9-20(19)30(25(29)33)22-18-11-10-17(34-2)13-21(18)36-28-22/h3-13H,14H2,1-2H3,(H,27,31,32)/t26-/m1/s1
Definition date:2011-10-10
Last modified:2011-11-18

083
083_svg.jpg
Name:4,6-dimethyl-N'-(3-pyridin-2-ylisoquinolin-1-yl)pyrimidine-2-carboximidamide
Formula:C21 H18 N6
SMILES: n1c(cc(nc1C(=N/c4nc(c2ncccc2)cc3c4cccc3)/N)C)C
InChi: InChI=1S/C21H18N6/c1-13-11-14(2)25-21(24-13)19(22)27-20-16-8-4-3-7-15(16)12-18(26-20)17-9-5-6-10-23-17/h3-12H,1-2H3,(H2,22,26,27)
Release date:2013-05-22
Definition date:2013-03-21
Last modified:2014-09-05

084
084_svg.jpg
Name:4-[5-[2-(1-PHENYL-ETHYLAMINO)-PYRIMIDIN-4-YL]-1-METHYL-4-(3-TRIFLUOROMETHYLPHENYL)-1H-IMIDAZOL-2-YL]-PIPERIDINE
Formula:C28 H29 F3 N6
SMILES: FC(F)(F)c5cccc(c1nc(n(c1c2nc(ncc2)NC(c3ccccc3)C)C)C4CCNCC4)c5
InChi: InChI=1S/C28H29F3N6/c1-18(19-7-4-3-5-8-19)34-27-33-16-13-23(35-27)25-24(21-9-6-10-22(17-21)28(29,30)31)36-26(37(25)2)20-11-14-32-15-12-20/h3-10,13,16-18,20,32H,11-12,14-15H2,1-2H3,(H,33,34,35)/t18-/m0/s1
Definition date:2003-03-25
Last modified:2011-06-04

085
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Name:4-[5-(1,3-benzodioxol-5-yl)-4-(pyridin-2-yl)-1H-imidazol-2-yl]benzamide
Formula:C22 H16 N4 O3
SMILES: O=C(N)c1ccc(cc1)c5nc(c2ncccc2)c(c3ccc4OCOc4c3)n5
InChi: InChI=1S/C22H16N4O3/c23-21(27)13-4-6-14(7-5-13)22-25-19(20(26-22)16-3-1-2-10-24-16)15-8-9-17-18(11-15)29-12-28-17/h1-11H,12H2,(H2,23,27)(H,25,26)
Definition date:2011-10-11
Last modified:2012-05-18

087
087_svg.jpg
Name:2-chloro-6-(4-{[(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)carbonyl]amino}piperidin-1-yl)pyridine-4-carboxamide
Formula:C17 H18 Cl3 N5 O2
SMILES: Clc1c(Cl)c(nc1C(=O)NC3CCN(c2nc(Cl)cc(C(=O)N)c2)CC3)C
InChi: InChI=1S/C17H18Cl3N5O2/c1-8-13(19)14(20)15(22-8)17(27)23-10-2-4-25(5-3-10)12-7-9(16(21)26)6-11(18)24-12/h6-7,10,22H,2-5H2,1H3,(H2,21,26)(H,23,27)
Definition date:2011-10-12
Last modified:2012-01-06

088
088_svg.jpg
Name:3-[(5-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}-1H-indol-1-yl)methyl]benzoic acid
Formula:C29 H24 Cl2 N2 O4
SMILES: O=C(O)c1cc(ccc1)Cn5ccc4cc(OCc3c(onc3c2c(Cl)cccc2Cl)C(C)C)ccc45
InChi: InChI=1S/C29H24Cl2N2O4/c1-17(2)28-22(27(32-37-28)26-23(30)7-4-8-24(26)31)16-36-21-9-10-25-19(14-21)11-12-33(25)15-18-5-3-6-20(13-18)29(34)35/h3-14,17H,15-16H2,1-2H3,(H,34,35)
Definition date:2009-05-06
Last modified:2011-06-04

08b
08B_svg.jpg
Name:4-bromo-5-methyl-N-[1-(3-nitropyridin-2-yl)piperidin-4-yl]-1H-pyrrole-2-carboxamide
Formula:C16 H18 Br N5 O3
SMILES: Brc1cc(nc1C)C(=O)NC3CCN(c2ncccc2[N+]([O-])=O)CC3
InChi: InChI=1S/C16H18BrN5O3/c1-10-12(17)9-13(19-10)16(23)20-11-4-7-21(8-5-11)15-14(22(24)25)3-2-6-18-15/h2-3,6,9,11,19H,4-5,7-8H2,1H3,(H,20,23)
Definition date:2011-10-12
Last modified:2012-01-06

08c
08C_svg.jpg
Name:2-(4-methoxyphenyl)-3,4-dihydroquinazolin-4-one
Formula:C15 H12 N2 O2
SMILES: O=C2c3ccccc3N=C(c1ccc(OC)cc1)N2
InChi: InChI=1S/C15H12N2O2/c1-19-11-8-6-10(7-9-11)14-16-13-5-3-2-4-12(13)15(18)17-14/h2-9H,1H3,(H,16,17,18)
Release date:2013-10-30
Definition date:2013-06-20
Last modified:2014-09-05

08d
08D_svg.jpg
Name:Sulfamethoxazole
Formula:C10 H11 N3 O3 S
SMILES: O=S(=O)(Nc1noc(c1)C)c2ccc(N)cc2
InChi: InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)
Definition date:2011-10-13
Last modified:2012-03-09

08e
08E_svg.jpg
Name:1-[(2-aminopyridin-4-yl)methyl]-5-chloro-3-(2-oxo-1,2-dihydropyridin-3-yl)-1H-indole-2-carboxylic acid
Formula:C20 H15 Cl N4 O3
SMILES: O=C4NC=CC=C4c2c1cc(Cl)ccc1n(c2C(=O)O)Cc3ccnc(N)c3
InChi: InChI=1S/C20H15ClN4O3/c21-12-3-4-15-14(9-12)17(13-2-1-6-24-19(13)26)18(20(27)28)25(15)10-11-5-7-23-16(22)8-11/h1-9H,10H2,(H2,22,23)(H,24,26)(H,27,28)
Definition date:2011-10-13
Last modified:2011-12-02

08f
08F_svg.jpg
Name:1-[(2-aminopyridin-4-yl)methyl]-5-chloro-N-({3-[(methylsulfonyl)amino]phenyl}sulfonyl)-3-(2-oxo-1,2-dihydropyridin-3-yl)-1H-indole-2-carboxamide
Formula:C27 H23 Cl N6 O6 S2
SMILES: O=S(=O)(Nc1cc(ccc1)S(=O)(=O)NC(=O)c3c(c2cc(Cl)ccc2n3Cc4ccnc(N)c4)C5=CC=CNC5=O)C
InChi: InChI=1S/C27H23ClN6O6S2/c1-41(37,38)32-18-4-2-5-19(14-18)42(39,40)33-27(36)25-24(20-6-3-10-31-26(20)35)21-13-17(28)7-8-22(21)34(25)15-16-9-11-30-23(29)12-16/h2-14,32H,15H2,1H3,(H2,29,30)(H,31,35)(H,33,36)
Definition date:2011-10-13
Last modified:2011-12-02

08h
08H_svg.jpg
Name:8-chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
Formula:C17 H13 Cl N4
SMILES: Clc2cc1C(=NCc3nnc(n3c1cc2)C)c4ccccc4
InChi: InChI=1S/C17H13ClN4/c1-11-20-21-16-10-19-17(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)22(11)16/h2-9H,10H2,1H3
Definition date:2011-10-13
Last modified:2011-11-18

08j
08J_svg.jpg
Name:8-chloro-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine
Formula:C18 H13 Cl F N3
SMILES: Fc4ccccc4C2=NCc1cnc(n1c3c2cc(Cl)cc3)C
InChi: InChI=1S/C18H13ClFN3/c1-11-21-9-13-10-22-18(14-4-2-3-5-16(14)20)15-8-12(19)6-7-17(15)23(11)13/h2-9H,10H2,1H3
Definition date:2011-10-13
Last modified:2011-11-18

08k
08K_svg.jpg
Name:8-chloro-1,4-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepine
Formula:C17 H14 Cl N5
SMILES: Clc3ccc2n1c(nnc1C)N(N=C(c2c3)c4ccccc4)C
InChi: InChI=1S/C17H14ClN5/c1-11-19-20-17-22(2)21-16(12-6-4-3-5-7-12)14-10-13(18)8-9-15(14)23(11)17/h3-10H,1-2H3
Definition date:2011-10-13
Last modified:2011-11-18

08l
08L_svg.jpg
Name:(2S,5S,8S,13S,16Z)-5-benzyl-2-(cyclohexylmethyl)-3,6,9,15,18-pentaoxo-8-{3-[(pyrazin-2-ylcarbonyl)amino]propyl}-1,4,7,10,14-pentaazacyclooctadec-16-ene-13-carboxylic acid
Formula:C36 H46 N8 O8
SMILES: O=C(O)C1NC(=O)C=CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC1)CCCNC(=O)c2nccnc2)Cc3ccccc3)CC4CCCCC4
InChi: InChI=1S/C36H46N8O8/c45-30-13-14-31(46)42-27(20-23-8-3-1-4-9-23)34(49)44-28(21-24-10-5-2-6-11-24)35(50)43-25(32(47)40-17-15-26(41-30)36(51)52)12-7-16-39-33(48)29-22-37-18-19-38-29/h2,5-6,10-11,13-14,18-19,22-23,25-28H,1,3-4,7-9,12,15-17,20-21H2,(H,39,48)(H,40,47)(H,41,45)(H,42,46)(H,43,50)(H,44,49)(H,51,52)/b14-13-/t25-,26-,27-,28-/m0/s1
Definition date:2011-10-13
Last modified:2012-02-17

08m
08M_svg.jpg
Name:N~5~-(pyrazin-2-ylcarbonyl)-L-ornithine
Formula:C10 H14 N4 O3
SMILES: O=C(NCCCC(C(=O)O)N)c1nccnc1
InChi: InChI=1S/C10H14N4O3/c11-7(10(16)17)2-1-3-14-9(15)8-6-12-4-5-13-8/h4-7H,1-3,11H2,(H,14,15)(H,16,17)/t7-/m0/s1
Definition date:2011-10-13
Last modified:2012-07-17

08p
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Name:N-(carboxycarbonyl)-D-cysteine
Formula:C5 H7 N O5 S
SMILES: O=C(C(=O)O)NC(C(=O)O)CS
InChi: InChI=1S/C5H7NO5S/c7-3(5(10)11)6-2(1-12)4(8)9/h2,12H,1H2,(H,6,7)(H,8,9)(H,10,11)/t2-/m1/s1
Definition date:2011-10-17
Last modified:2012-02-03

08q
08Q_svg.jpg
Name:5'-O-{(S)-hydroxy[(2-sulfanylethyl)amino]phosphoryl}thymidine
Formula:C12 H20 N3 O7 P S
SMILES: O=P(O)(OCC2OC(N1C(=O)NC(=O)C(=C1)C)CC2O)NCCS
InChi: InChI=1S/C12H20N3O7PS/c1-7-5-15(12(18)14-11(7)17)10-4-8(16)9(22-10)6-21-23(19,20)13-2-3-24/h5,8-10,16,24H,2-4,6H2,1H3,(H2,13,19,20)(H,14,17,18)/t8-,9+,10-/m0/s1
Definition date:2011-10-15
Last modified:2012-04-20

08r
08R_svg.jpg
Name:6-{[(3S,4S)-4-{2-[(2-methoxybenzyl)amino]ethoxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
Formula:C21 H30 N4 O2
SMILES: O(CCNCc1ccccc1OC)C2C(CNC2)Cc3nc(N)cc(c3)C
InChi: InChI=1S/C21H30N4O2/c1-15-9-18(25-21(22)10-15)11-17-13-24-14-20(17)27-8-7-23-12-16-5-3-4-6-19(16)26-2/h3-6,9-10,17,20,23-24H,7-8,11-14H2,1-2H3,(H2,22,25)/t17-,20+/m0/s1
Definition date:2011-10-18
Last modified:2012-03-09

08s
08S_svg.jpg
Name:3-CHLORO-6-FLUORO-N-[2-[4-[(5-PROPAN-2-YL-1,3,4-THIADIAZOL-2-YL)SULFAMOYL]PHENYL]ETHYL]-1-BENZOTHIOPHENE-2-CARBOXAMIDE
Formula:C22 H20 Cl F N4 O3 S3
SMILES:
InChi: InChI=1S/C22H20ClFN4O3S3/c1-12(2)21-26-27-22(33-21)28-34(30,31)15-6-3-13(4-7-15)9-10-25-20(29)19-18(23)16-8-5-14(24)11-17(16)32-19/h3-8,11-12H,9-10H2,1-2H3,(H,25,29)(H,27,28)
Definition date:2010-11-19
Last modified:2011-06-04

08t
08T_svg.jpg
Name:[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-tris(fluoranyl)beryllium
Formula:C10 H14 Be F3 N5 O10 P2
SMILES:
InChi: InChI=1S/C10H15N5O10P2.Be.3FH/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20;;;;/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20);;3*1H/q;+4;;;/p-4/t4-,6-,7-,10-;;;;/m1..../s1
Definition date:2011-10-18
Last modified:2011-12-30

08w
08W_svg.jpg
Name:N-methyl-1-{3-[(methylsulfonyl)amino]-2,4-dioxo-7-(trifluoromethyl)-1,2,3,4-tetrahydroquinazolin-6-yl}-1H-imidazole-4-carboxamide
Formula:C15 H13 F3 N6 O5 S
SMILES: O=C(NC)c3ncn(c2c(cc1c(C(=O)N(C(=O)N1)NS(=O)(=O)C)c2)C(F)(F)F)c3
InChi: InChI=1S/C15H13F3N6O5S/c1-19-12(25)10-5-23(6-20-10)11-3-7-9(4-8(11)15(16,17)18)21-14(27)24(13(7)26)22-30(2,28)29/h3-6,22H,1-2H3,(H,19,25)(H,21,27)
Definition date:2011-10-26
Last modified:2012-01-06

08x
08X_svg.jpg
Name:(2S,5S,8S,13S,16Z)-5-(cyclohexylmethyl)-3,6,9,15,18-pentaoxo-2-(3-phenylprop-2-en-1-yl)-8-{3-[(pyrazin-2-ylcarbonyl)amino]propyl}-1,4,7,10,14-pentaazacyclooctadec-16-ene-13-carboxamide
Formula:C38 H49 N9 O7
SMILES: O=C1NC(C(=O)NC(C(=O)NCCC(C(=O)N)NC(=O)C=CC(=O)NC1C\C=C\c2ccccc2)CCCNC(=O)c3nccnc3)CC4CCCCC4
InChi: InChI=1S/C38H49N9O7/c39-34(50)27-18-20-43-35(51)28(15-8-19-42-36(52)31-24-40-21-22-41-31)46-38(54)30(23-26-11-5-2-6-12-26)47-37(53)29(45-33(49)17-16-32(48)44-27)14-7-13-25-9-3-1-4-10-25/h1,3-4,7,9-10,13,16-17,21-22,24,26-30H,2,5-6,8,11-12,14-15,18-20,23H2,(H2,39,50)(H,42,52)(H,43,51)(H,44,48)(H,45,49)(H,46,54)(H,47,53)/b13-7+,17-16-/t27-,28-,29-,30-/m0/s1
Definition date:2011-10-27
Last modified:2012-02-17

08y
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Name:bromoergocryptine
Formula:C32 H40 Br N5 O5
SMILES: Brc7nc6cccc5C4=CC(C(=O)NC1(OC3(O)N(C1=O)C(C(=O)N2CCCC23)CC(C)C)C(C)C)CN(C)C4Cc7c56
InChi: InChI=1S/C32H40BrN5O5/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39)/t18-,23-,24+,25+,31-,32+/m1/s1
Definition date:2011-10-31
Last modified:2011-12-09

08z
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Name:4-{[4-amino-5-(pyridin-3-ylcarbonyl)-1,3-thiazol-2-yl]amino}benzamide
Formula:C16 H13 N5 O2 S
SMILES: O=C(N)c3ccc(Nc1nc(c(s1)C(=O)c2cccnc2)N)cc3
InChi: InChI=1S/C16H13N5O2S/c17-14-13(12(22)10-2-1-7-19-8-10)24-16(21-14)20-11-5-3-9(4-6-11)15(18)23/h1-8H,17H2,(H2,18,23)(H,20,21)
Release date:2012-10-26
Definition date:2011-04-18
Last modified:2012-10-26

090
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Name:N-(2,3-DIHYDRO-7,8-DIMETHOXYIMIDAZO[1,2-C] QUINAZOLIN-5-YL)NICOTINAMIDE
Formula:C18 H16 N5 O3
SMILES: O=C(c1cccnc1)Nc3nc2c(OC)c(OC)ccc2c4[n+]3ccn4
InChi: InChI=1S/C18H15N5O3/c1-25-13-6-5-12-14(15(13)26-2)21-18(23-9-8-20-16(12)23)22-17(24)11-4-3-7-19-10-11/h3-10H,1-2H3,(H,20,21,22,24)/p+1
Definition date:2006-10-19
Last modified:2011-06-04

091
091_svg.jpg
Name:(3S)-spiro[indole-3,3'-pyrrolidin]-2(1H)-one
Formula:C11 H12 N2 O
SMILES: O=C2Nc1c(cccc1)C23CCNC3
InChi: InChI=1S/C11H12N2O/c14-10-11(5-6-12-7-11)8-3-1-2-4-9(8)13-10/h1-4,12H,5-7H2,(H,13,14)/t11-/m1/s1
Definition date:2011-11-01
Last modified:2012-04-13

092
092_svg.jpg
Name:methyl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate
Formula:C13 H14 N2 O3
SMILES: O=C(OC)C3NCC1(c2c(NC1=O)cccc2)C3
InChi: InChI=1S/C13H14N2O3/c1-18-11(16)10-6-13(7-14-10)8-4-2-3-5-9(8)15-12(13)17/h2-5,10,14H,6-7H2,1H3,(H,15,17)/t10-,13-/m1/s1
Definition date:2011-11-01
Last modified:2012-04-13

093
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Name:N-(5-(4-CHLORO-3-(2-HYDROXY-ETHYLSULFAMOYL)- PHENYLTHIAZOLE-2-YL)-ACETAMIDE
Formula:C14 H16 Cl N3 O4 S2
SMILES: O=C(\N=C1/SC(=C(N1)C)c2ccc(Cl)c(c2)S(=O)(=O)NCCO)C
InChi: InChI=1S/C14H16ClN3O4S2/c1-8-13(23-14(17-8)18-9(2)20)10-3-4-11(15)12(7-10)24(21,22)16-5-6-19/h3-4,7,16,19H,5-6H2,1-2H3,(H,17,18,20)
Definition date:2006-03-16
Last modified:2011-06-04

094
094_svg.jpg
Name:1-(2,6-DICHLOROPHENYL)-6-[(2,4-DIFLUOROPHENYL)SULFANYL]-7-(1,2,3,6-TETRAHYDRO-4-PYRIDINYL)-3,4-DIHYDROPYRIDO[3,2-D]PYRIMIDIN-2(1H)-ONE
Formula:C24 H18 Cl2 F2 N4 O S
SMILES: Clc1cccc(Cl)c1N3c2cc(c(nc2CNC3=O)Sc4ccc(F)cc4F)C5=CCNCC5
InChi: InChI=1S/C24H18Cl2F2N4OS/c25-16-2-1-3-17(26)22(16)32-20-11-15(13-6-8-29-9-7-13)23(31-19(20)12-30-24(32)33)34-21-5-4-14(27)10-18(21)28/h1-6,10-11,29H,7-9,12H2,(H,30,33)
Definition date:2003-03-27
Last modified:2011-06-04

095
095_svg.jpg
Name:tetrahydro-2H-pyran-4-yl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate
Formula:C17 H20 N2 O4
SMILES: O=C(OC1CCOCC1)C4NCC3(c2ccccc2NC3=O)C4
InChi: InChI=1S/C17H20N2O4/c20-15(23-11-5-7-22-8-6-11)14-9-17(10-18-14)12-3-1-2-4-13(12)19-16(17)21/h1-4,11,14,18H,5-10H2,(H,19,21)/t14-,17-/m1/s1
Definition date:2011-11-01
Last modified:2012-04-13

096
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Name:(2R)-2-{4-hydroxy-5-methoxy-2-[3-(4-methylpiperazin-1-yl)propyl]phenyl}-3-pyridin-3-yl-1,3-thiazolidin-4-one
Formula:C23 H30 N4 O3 S
SMILES: O=C2N(c1cnccc1)C(SC2)c3cc(OC)c(O)cc3CCCN4CCN(C)CC4
InChi: InChI=1S/C23H30N4O3S/c1-25-9-11-26(12-10-25)8-4-5-17-13-20(28)21(30-2)14-19(17)23-27(22(29)16-31-23)18-6-3-7-24-15-18/h3,6-7,13-15,23,28H,4-5,8-12,16H2,1-2H3/t23-/m1/s1
Definition date:2009-08-31
Last modified:2011-06-04

097
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Name:(2S,3R)-N~4~-[(1S)-2,2-dimethyl-1-(methylcarbamoyl)propyl]-N~1~,2-dihydroxy-3-(2-methylpropyl)butanediamide
Formula:C15 H29 N3 O5
SMILES:
InChi: InChI=1S/C15H29N3O5/c1-8(2)7-9(10(19)13(21)18-23)12(20)17-11(14(22)16-6)15(3,4)5/h8-11,19,23H,7H2,1-6H3,(H,16,22)(H,17,20)(H,18,21)/t9-,10+,11-/m1/s1
Definition date:2003-10-16
Last modified:2011-06-04

098
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Name:(3R)-N~2~-(cyclopropylmethyl)-N~1~-hydroxy-3-(3-hydroxybenzyl)-N~4~-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-L-aspartamide
Formula:C24 H29 N3 O5
SMILES: O=C(NO)C(NCC1CC1)C(C(=O)NC3c2ccccc2CC3O)Cc4cccc(O)c4
InChi: InChI=1S/C24H29N3O5/c28-17-6-3-4-15(10-17)11-19(22(24(31)27-32)25-13-14-8-9-14)23(30)26-21-18-7-2-1-5-16(18)12-20(21)29/h1-7,10,14,19-22,25,28-29,32H,8-9,11-13H2,(H,26,30)(H,27,31)/t19-,20-,21+,22+/m1/s1
Definition date:2009-06-24
Last modified:2011-06-04

099
099_svg.jpg
Name:(2R)-N~4~-hydroxy-2-(3-hydroxybenzyl)-N~1~-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]butanediamide
Formula:C20 H22 N2 O5
SMILES: O=C(NO)CC(C(=O)NC2c1ccccc1CC2O)Cc3cccc(O)c3
InChi: InChI=1S/C20H22N2O5/c23-15-6-3-4-12(9-15)8-14(11-18(25)22-27)20(26)21-19-16-7-2-1-5-13(16)10-17(19)24/h1-7,9,14,17,19,23-24,27H,8,10-11H2,(H,21,26)(H,22,25)/t14-,17-,19+/m1/s1
Definition date:2009-06-24
Last modified:2011-06-04

09a
09A_svg.jpg
Name:benzyl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate
Formula:C19 H18 N2 O3
SMILES: O=C(OCc1ccccc1)C4NCC2(c3c(NC2=O)cccc3)C4
InChi: InChI=1S/C19H18N2O3/c22-17(24-11-13-6-2-1-3-7-13)16-10-19(12-20-16)14-8-4-5-9-15(14)21-18(19)23/h1-9,16,20H,10-12H2,(H,21,23)/t16-,19-/m1/s1
Definition date:2011-11-01
Last modified:2012-04-13

09b
09B_svg.jpg
Name:4-cyanobenzyl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate
Formula:C20 H17 N3 O3
SMILES: N#Cc1ccc(cc1)COC(=O)C4NCC2(c3c(NC2=O)cccc3)C4
InChi: InChI=1S/C20H17N3O3/c21-10-13-5-7-14(8-6-13)11-26-18(24)17-9-20(12-22-17)15-3-1-2-4-16(15)23-19(20)25/h1-8,17,22H,9,11-12H2,(H,23,25)/t17-,20-/m1/s1
Definition date:2011-11-01
Last modified:2012-04-13

09c
09C_svg.jpg
Name:(3S,5R)-3,5-bis(6-bromo-1H-indol-3-yl)piperazin-2-one
Formula:C20 H16 Br2 N4 O
SMILES: Brc1cc2c(cc1)c(cn2)C5C(=O)NCC(c3cnc4cc(Br)ccc34)N5
InChi: InChI=1S/C20H16Br2N4O/c21-10-1-3-12-14(7-23-16(12)5-10)18-9-25-20(27)19(26-18)15-8-24-17-6-11(22)2-4-13(15)17/h1-8,18-19,23-24,26H,9H2,(H,25,27)/t18-,19-/m0/s1
Definition date:2011-07-26
Last modified:2011-10-21

09d
09D_svg.jpg
Name:(4S)-6-bromo-3,4-dihydro-2H-thiochromen-4-yl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate
Formula:C21 H19 Br N2 O3 S
SMILES: O=C2Nc1ccccc1C23CC(NC3)C(=O)OC4c5c(SCC4)ccc(Br)c5
InChi: InChI=1S/C21H19BrN2O3S/c22-12-5-6-18-13(9-12)17(7-8-28-18)27-19(25)16-10-21(11-23-16)14-3-1-2-4-15(14)24-20(21)26/h1-6,9,16-17,23H,7-8,10-11H2,(H,24,26)/t16-,17+,21-/m1/s1
Definition date:2011-11-01
Last modified:2012-04-13

09e
09E_svg.jpg
Name:(4S)-6-bromo-1,1-dioxido-3,4-dihydro-2H-thiochromen-4-yl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate
Formula:C21 H19 Br N2 O5 S
SMILES: O=C2Nc1ccccc1C23CC(NC3)C(=O)OC5c4c(ccc(Br)c4)S(=O)(=O)CC5
InChi: InChI=1S/C21H19BrN2O5S/c22-12-5-6-18-13(9-12)17(7-8-30(18,27)28)29-19(25)16-10-21(11-23-16)14-3-1-2-4-15(14)24-20(21)26/h1-6,9,16-17,23H,7-8,10-11H2,(H,24,26)/t16-,17+,21-/m1/s1
Definition date:2011-11-01
Last modified:2012-04-13

09f
09F_svg.jpg
Name:1-cyanocyclohexyl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate
Formula:C19 H21 N3 O3
SMILES: N#CC4(OC(=O)C3NCC1(c2c(NC1=O)cccc2)C3)CCCCC4
InChi: InChI=1S/C19H21N3O3/c20-11-18(8-4-1-5-9-18)25-16(23)15-10-19(12-21-15)13-6-2-3-7-14(13)22-17(19)24/h2-3,6-7,15,21H,1,4-5,8-10,12H2,(H,22,24)/t15-,19-/m1/s1
Definition date:2011-11-01
Last modified:2012-04-13

09g
09G_svg.jpg
Name:3-bromo-4-cyanobenzyl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate
Formula:C20 H16 Br N3 O3
SMILES: N#Cc1ccc(cc1Br)COC(=O)C4NCC2(c3c(NC2=O)cccc3)C4
InChi: InChI=1S/C20H16BrN3O3/c21-15-7-12(5-6-13(15)9-22)10-27-18(25)17-8-20(11-23-17)14-3-1-2-4-16(14)24-19(20)26/h1-7,17,23H,8,10-11H2,(H,24,26)/t17-,20-/m1/s1
Definition date:2011-11-01
Last modified:2012-04-13

09h
09H_svg.jpg
Name:2-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-(piperazin-1-yl)phenyl]-1,3-thiazole-4-carboxamide
Formula:C22 H22 N4 O2 S
SMILES: O=C(c1nc(sc1)c3cc2c(OCC2)cc3)Nc5ccccc5N4CCNCC4
InChi: InChI=1S/C22H22N4O2S/c27-21(24-17-3-1-2-4-19(17)26-10-8-23-9-11-26)18-14-29-22(25-18)16-5-6-20-15(13-16)7-12-28-20/h1-6,13-14,23H,7-12H2,(H,24,27)
Definition date:2011-11-01
Last modified:2012-01-20

09j
09J_svg.jpg
Name:3-[3-(2-chloro-6-fluorophenyl)-5-ethyl-6-oxo-5,6-dihydro[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-N-cyclopropyl-4-methylbenzamide
Formula:C24 H21 Cl F N5 O2
SMILES: O=C(NC1CC1)c5cc(C3=Cc2nnc(n2N(C3=O)CC)c4c(F)cccc4Cl)c(cc5)C
InChi: InChI=1S/C24H21ClFN5O2/c1-3-30-24(33)17(16-11-14(8-7-13(16)2)23(32)27-15-9-10-15)12-20-28-29-22(31(20)30)21-18(25)5-4-6-19(21)26/h4-8,11-12,15H,3,9-10H2,1-2H3,(H,27,32)
Release date:2012-08-24
Definition date:2011-11-02
Last modified:2012-08-24

09k
09K_svg.jpg
Name:N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-(trifluoromethoxy)phenyl]acetamide
Formula:C15 H14 F3 N3 O2
SMILES: FC(F)(F)Oc1ccc(cc1)CC(=O)Nc2cc(nn2)C3CC3
InChi: InChI=1S/C15H14F3N3O2/c16-15(17,18)23-11-5-1-9(2-6-11)7-14(22)19-13-8-12(20-21-13)10-3-4-10/h1-2,5-6,8,10H,3-4,7H2,(H2,19,20,21,22)
Release date:2013-05-08
Definition date:2011-07-05
Last modified:2013-05-03

09l
09L_svg.jpg
Name:4-(3-{[4-(cyclopropylcarbonyl)piperazin-1-yl]carbonyl}-4-fluorobenzyl)phthalazin-1(2H)-one
Formula:C24 H23 F N4 O3
SMILES: O=C(N4CCN(C(=O)c1c(F)ccc(c1)CC3=NNC(=O)c2c3cccc2)CC4)C5CC5
InChi: InChI=1S/C24H23FN4O3/c25-20-8-5-15(14-21-17-3-1-2-4-18(17)22(30)27-26-21)13-19(20)24(32)29-11-9-28(10-12-29)23(31)16-6-7-16/h1-5,8,13,16H,6-7,9-12,14H2,(H,27,30)
Definition date:2011-11-03
Last modified:2012-01-20

09m
09M_svg.jpg
Name:(5-hydroxy-4-{[(1-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl)amino]methyl}-6-methylpyridin-3-yl)methyl dihydrogen phosphate
Formula:C17 H18 N3 O7 P
SMILES: O=P(O)(O)OCc1cnc(c(O)c1CNC3=Cc2c(cccc2)N(O)C3=O)C
InChi: InChI=1S/C17H18N3O7P/c1-10-16(21)13(12(7-18-10)9-27-28(24,25)26)8-19-14-6-11-4-2-3-5-15(11)20(23)17(14)22/h2-7,19,21,23H,8-9H2,1H3,(H2,24,25,26)
Definition date:2011-11-03
Last modified:2012-01-27

09n
09N_svg.jpg
Name:(11Z,14Z)-N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]icosa-11,14-dienamide
Formula:C44 H83 N O9
SMILES: O=C(NC(COC1OC(C(O)C(O)C1O)CO)C(O)C(O)CCCCCCCCCCCCCC)CCCCCCCCC\C=C/C\C=C/CCCCC
InChi: InChI=1S/C44H83NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-39(48)45-36(35-53-44-43(52)42(51)41(50)38(34-46)54-44)40(49)37(47)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h11,13,17-18,36-38,40-44,46-47,49-52H,3-10,12,14-16,19-35H2,1-2H3,(H,45,48)/b13-11-,18-17-/t36-,37+,38+,40-,41-,42-,43+,44-/m0/s1
Definition date:2011-11-04
Last modified:2011-11-11

09o
09O_svg.jpg
Name:1-(pyridin-3-yl)-1,4-diazepane
Formula:C10 H15 N3
SMILES: n1cc(ccc1)N2CCCNCC2
InChi: InChI=1S/C10H15N3/c1-3-10(9-12-4-1)13-7-2-5-11-6-8-13/h1,3-4,9,11H,2,5-8H2
Definition date:2011-11-07
Last modified:2011-12-09

09p
09P_svg.jpg
Name:1-(5-ethoxypyridin-3-yl)-1,4-diazepane
Formula:C12 H19 N3 O
SMILES: O(c1cc(cnc1)N2CCCNCC2)CC
InChi: InChI=1S/C12H19N3O/c1-2-16-12-8-11(9-14-10-12)15-6-3-4-13-5-7-15/h8-10,13H,2-7H2,1H3
Definition date:2011-11-07
Last modified:2011-12-09

09q
09Q_svg.jpg
Name:1-(5-phenylpyridin-3-yl)-1,4-diazepane
Formula:C16 H19 N3
SMILES: n2cc(cc(c1ccccc1)c2)N3CCCNCC3
InChi: InChI=1S/C16H19N3/c1-2-5-14(6-3-1)15-11-16(13-18-12-15)19-9-4-7-17-8-10-19/h1-3,5-6,11-13,17H,4,7-10H2
Definition date:2011-11-07
Last modified:2011-12-09

09r
09R_svg.jpg
Name:1-(6-bromopyridin-3-yl)-1,4-diazepane
Formula:C10 H14 Br N3
SMILES: Brc1ncc(cc1)N2CCCNCC2
InChi: InChI=1S/C10H14BrN3/c11-10-3-2-9(8-13-10)14-6-1-4-12-5-7-14/h2-3,8,12H,1,4-7H2
Definition date:2011-11-07
Last modified:2011-12-09

09s
09S_svg.jpg
Name:1-(6-bromo-5-ethoxypyridin-3-yl)-1,4-diazepane
Formula:C12 H18 Br N3 O
SMILES: Brc1ncc(cc1OCC)N2CCCNCC2
InChi: InChI=1S/C12H18BrN3O/c1-2-17-11-8-10(9-15-12(11)13)16-6-3-4-14-5-7-16/h8-9,14H,2-7H2,1H3
Definition date:2011-11-07
Last modified:2011-12-09

09t
09T_svg.jpg
Name:1-(3,4-dichlorobenzyl)-5,6-dimethyl-1H-benzimidazole
Formula:C16 H14 Cl2 N2
SMILES: Clc1ccc(cc1Cl)Cn2c3cc(c(cc3nc2)C)C
InChi: InChI=1S/C16H14Cl2N2/c1-10-5-15-16(6-11(10)2)20(9-19-15)8-12-3-4-13(17)14(18)7-12/h3-7,9H,8H2,1-2H3
Definition date:2011-11-09
Last modified:2012-06-01

09u
09U_svg.jpg
Name:(methoxymethyl)cyclopropane
Formula:C5 H10 O
SMILES: cyclopropylmethyl methyl ether
InChi: InChI=1S/C5H10O/c1-6-4-5-2-3-5/h5H,2-4H2,1H3
Release date:2012-12-07
Definition date:2011-11-15
Last modified:2012-12-07

09v
09V_svg.jpg
Name:cyclopropylmethanol
Formula:C4 H8 O
SMILES: OCC1CC1
InChi: InChI=1S/C4H8O/c5-3-4-1-2-4/h4-5H,1-3H2
Release date:2012-12-07
Definition date:2011-11-16
Last modified:2012-12-07

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