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46S
46S
Name:1-(6-methylpyrimidin-4-yl)azepane
Formula:C11 H17 N3
SMILES:n1c(cc(nc1)C)N2CCCCCC2
InChi:InChI=1S/C11H17N3/c1-10-8-11(13-9-12-10)14-6-4-2-3-5-7-14/h8-9H,2-7H2,1H3
Definition date:2015-02-11
Last modified:2016-02-12
Release date:2016-02-17
Identifier:1-(6-methylpyrimidin-4-yl)azepane
46T
46T
Name:(1E,2E)-N,N'-di(propan-2-yl)cyclohepta-3,5-diene-1,2-diimine
Formula:C13 H20 N2
SMILES:N(=C1/C(=N/C(C)C)/C=CC=CC1)C(C)C
InChi:InChI=1S/C13H20N2/c1-10(2)14-12-8-6-5-7-9-13(12)15-11(3)4/h5-8,10-11H,9H2,1-4H3/b14-12+,15-13+
Definition date:2015-02-11
Last modified:2016-02-12
Release date:2016-02-17
Identifier:(1E,2E)-N,N'-di(propan-2-yl)cyclohepta-3,5-diene-1,2-diimine
46Y
46Y
Name:4,6-dimethyl-2-{[3-(morpholin-4-yl)propyl]amino}pyridine-3-carbonitrile
Formula:C15 H22 N4 O
SMILES:N#Cc1c(cc(nc1NCCCN2CCOCC2)C)C
InChi:InChI=1S/C15H22N4O/c1-12-10-13(2)18-15(14(12)11-16)17-4-3-5-19-6-8-20-9-7-19/h10H,3-9H2,1-2H3,(H,17,18)
Definition date:2015-02-11
Last modified:2016-02-12
Release date:2016-02-17
Identifier:4,6-dimethyl-2-{[3-(morpholin-4-yl)propyl]amino}pyridine-3-carbonitrile
479
479
Name:4-oxo-N-[(1S)-1-(pyridin-3-yl)ethyl]-4-(thiophen-2-yl)butanamide
Formula:C15 H16 N2 O2 S
SMILES:O=C(c1sccc1)CCC(=O)NC(c2cccnc2)C
InChi:InChI=1S/C15H16N2O2S/c1-11(12-4-2-8-16-10-12)17-15(19)7-6-13(18)14-5-3-9-20-14/h2-5,8-11H,6-7H2,1H3,(H,17,19)/t11-/m0/s1
Definition date:2015-02-11
Last modified:2016-02-12
Release date:2016-02-17
Identifier:4-oxo-N-[(1S)-1-(pyridin-3-yl)ethyl]-4-(thiophen-2-yl)butanamide
47H
47H
Name:6,6,8-trimethyl-5,6-dihydro[1,3]dioxolo[4,5-g]quinoline
Formula:C13 H15 N O2
SMILES:O1c3c(OC1)cc2NC(C=C(c2c3)C)(C)C
InChi:InChI=1S/C13H15NO2/c1-8-6-13(2,3)14-10-5-12-11(4-9(8)10)15-7-16-12/h4-6,14H,7H2,1-3H3
Definition date:2015-02-11
Last modified:2016-02-12
Release date:2016-02-17
Identifier:6,6,8-trimethyl-5,6-dihydro[1,3]dioxolo[4,5-g]quinoline
47K
47K
Name:2-(4-methylpiperidin-1-yl)-N-[3-(propan-2-yl)-1,2-oxazol-5-yl]acetamide
Formula:C14 H23 N3 O2
SMILES:O=C(Nc1onc(c1)C(C)C)CN2CCC(C)CC2
InChi:InChI=1S/C14H23N3O2/c1-10(2)12-8-14(19-16-12)15-13(18)9-17-6-4-11(3)5-7-17/h8,10-11H,4-7,9H2,1-3H3,(H,15,18)
Definition date:2015-02-11
Last modified:2016-02-12
Release date:2016-02-17
Identifier:2-(4-methylpiperidin-1-yl)-N-[3-(propan-2-yl)-1,2-oxazol-5-yl]acetamide
58H
58H
Name:methyl (4R)-4-(2-chloro-4-fluorophenyl)-6-{[4-(3-hydroxypenta-1,4-diyn-3-yl)piperidin-1-yl]methyl}-2-(pyridin-2-yl)-1,4-dihydropyrimidine-5-carboxylate
Formula:C28 H26 Cl F N4 O3
SMILES:C(C(C4CCN(CC1=C(C(OC)=O)C(N=C(N1)c2ccccn2)c3c(Cl)cc(F)cc3)CC4)(O)C#C)#C
InChi:InChI=1S/C28H26ClFN4O3/c1-4-28(36,5-2)18-11-14-34(15-12-18)17-23-24(27(35)37-3)25(20-10-9-19(30)16-21(20)29)33-26(32-23)22-8-6-7-13-31-22/h1-2,6-10,13,16,18,25,36H,11-12,14-15,17H2,3H3,(H,32,33)
Definition date:2015-08-20
Last modified:2016-02-12
Release date:2016-02-17
Identifier:methyl (4R)-4-(2-chloro-4-fluorophenyl)-6-{[4-(3-hydroxypenta-1,4-diyn-3-yl)piperidin-1-yl]methyl}-2-(pyridin-2-yl)-1,4-dihydropyrimidine-5-carboxylate
5E7
5E7
Name:N-[(2S,3R)-3-hydroxy-4-({(2S,3S)-3-hydroxy-1-[(2-methylpropyl)amino]-1-oxobutan-2-yl}amino)-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
Formula:C36 H49 N5 O7 S
SMILES:CN(S(=O)(C)=O)c2cc(C(=O)NC(Cc1ccccc1)C(CNC(C(C)O)C(=O)NCC(C)C)O)cc(c2)C(=O)NC(C)c3ccccc3
InChi:InChI=1S/C36H49N5O7S/c1-23(2)21-38-36(46)33(25(4)42)37-22-32(43)31(17-26-13-9-7-10-14-26)40-35(45)29-18-28(19-30(20-29)41(5)49(6,47)48)34(44)39-24(3)27-15-11-8-12-16-27/h7-16,18-20,23-25,31-33,37,42-43H,17,21-22H2,1-6H3,(H,38,46)(H,39,44)(H,40,45)/t24-,25+,31+,32-,33+/m1/s1
Definition date:2015-09-15
Last modified:2016-02-12
Release date:2016-02-17
Identifier:N-[(2S,3R)-3-hydroxy-4-({(2S,3S)-3-hydroxy-1-[(2-methylpropyl)amino]-1-oxobutan-2-yl}amino)-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
5MO
5MO
Name:N-[5-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-methylpiperazin-1-yl)phenyl]-3-methylbenzamide
Formula:C27 H29 N3 O2
SMILES:C5CN(c1ccc(cc1NC(=O)c2cccc(c2)C)c3cc4c(cc3)OCC4)CCN5C
InChi:InChI=1S/C27H29N3O2/c1-19-4-3-5-23(16-19)27(31)28-24-18-21(20-7-9-26-22(17-20)10-15-32-26)6-8-25(24)30-13-11-29(2)12-14-30/h3-9,16-18H,10-15H2,1-2H3,(H,28,31)
Definition date:2015-10-22
Last modified:2016-02-12
Release date:2015-11-04
Identifier:N-[5-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-methylpiperazin-1-yl)phenyl]-3-methylbenzamide
5MQ
5MQ
Name:N-[5-(2,3-dihydro-1-benzofuran-7-yl)-2-(4-methylpiperazin-1-yl)phenyl]-3-methylbenzamide
Formula:C27 H29 N3 O2
SMILES:C5N(CCN(c2c(NC(c1cccc(C)c1)=O)cc(cc2)c3cccc4c3OCC4)C5)C
InChi:InChI=1S/C27H29N3O2/c1-19-5-3-7-22(17-19)27(31)28-24-18-21(23-8-4-6-20-11-16-32-26(20)23)9-10-25(24)30-14-12-29(2)13-15-30/h3-10,17-18H,11-16H2,1-2H3,(H,28,31)
Definition date:2015-10-22
Last modified:2016-02-12
Release date:2015-11-04
Identifier:N-[5-(2,3-dihydro-1-benzofuran-7-yl)-2-(4-methylpiperazin-1-yl)phenyl]-3-methylbenzamide
5TW
5TW
Name:3-oxo-23,24-bisnorchol-4-en-22-oyl-CoA
Formula:C43 H66 N7 O18 P3 S
SMILES:C[CH]([CH]1CC[CH]2[CH]3CCC4=CC(=O)CC[C]4(C)[CH]3CC[C]12C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OCC5OC(C(O)C5O[P](O)(O)=O)n6cnc7c(N)ncnc67
InChi:InChI=1S/C43H66N7O18P3S/c1-23(27-8-9-28-26-7-6-24-18-25(51)10-13-42(24,4)29(26)11-14-43(27,28)5)40(56)72-17-16-45-31(52)12-15-46-38(55)35(54)41(2,3)20-65-71(62,63)68-70(60,61)64-19-30-34(67-69(57,58)59)33(53)39(66-30)50-22-49-32-36(44)47-21-48-37(32)50/h18,21-23,26-30,33-35,39,53-54H,6-17,19-20H2,1-5H3,(H,45,52)(H,46,55)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/t23-,26-,27+,28-,29-,30?,33?,34?,35?,39?,42-,43+/m0/s1
Definition date:2015-12-01
Last modified:2016-02-12
Release date:2016-02-17
Identifier:~{S}-[2-[3-[[4-[[[(2~{R},3~{S},4~{R},5~{S})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] (2~{S})-2-[(8~{S},9~{S},10~{R},13~{S},14~{S},17~{R})-10,13-dimethyl-3-oxidanylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanethioate
5V4
5V4
Name:(1~{R},2~{R})-2,3-dihydro-1~{H}-indene-1,2-diol
Formula:C9 H10 O2
SMILES:O[CH]1Cc2ccccc2[CH]1O
InChi:InChI=1S/C9H10O2/c10-8-5-6-3-1-2-4-7(6)9(8)11/h1-4,8-11H,5H2/t8-,9-/m1/s1
Definition date:2015-12-04
Last modified:2016-02-12
Release date:2016-02-17
Identifier:(1~{R},2~{R})-2,3-dihydro-1~{H}-indene-1,2-diol
62F
62F
Name:[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{S})-5-[5-[(2~{R},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-7,8-dimethyl-2,4-bis(oxidanyl)benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] hydrogen phosphate
Formula:C33 H45 N9 O20 P2
SMILES:Cc1cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)c6nc(O)nc(O)c6N([CH]7O[CH](CO)[CH](O)[CH](O)[CH]7O)c2cc1C
InChi:InChI=1S/C33H45N9O20P2/c1-11-3-13-14(4-12(11)2)42(32-26(51)24(49)22(47)17(6-43)60-32)20-29(38-33(53)39-30(20)52)40(13)5-15(44)21(46)16(45)7-58-63(54,55)62-64(56,57)59-8-18-23(48)25(50)31(61-18)41-10-37-19-27(34)35-9-36-28(19)41/h3-4,9-10,15-18,21-26,31-32,43-51H,5-8H2,1-2H3,(H,54,55)(H,56,57)(H2,34,35,36)(H2,38,39,52,53)/t15-,16+,17+,18+,21-,22-,23+,24-,25+,26+,31+,32+/m0/s1
Definition date:2016-01-15
Last modified:2016-02-12
Release date:2016-02-17
Identifier:[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{S})-5-[5-[(2~{R},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-7,8-dimethyl-2,4-bis(oxidanyl)benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] hydrogen phosphate
AZW
AZW
Name:4-{(E)-[4-(hydroxymethyl)phenyl]diazenyl}benzyl dihydrogen phosphate
Formula:C14 H15 N2 O5 P
SMILES:P(O)(OCc1ccc(cc1)N=Nc2ccc(cc2)CO)(O)=O
InChi:InChI=1S/C14H15N2O5P/c17-9-11-1-5-13(6-2-11)15-16-14-7-3-12(4-8-14)10-21-22(18,19)20/h1-8,17H,9-10H2,(H2,18,19,20)/b16-15+
Definition date:2015-12-04
Last modified:2016-02-12
Release date:2016-02-17
Identifier:4-{(E)-[4-(hydroxymethyl)phenyl]diazenyl}benzyl dihydrogen phosphate
24R
24R
Name:N-[(1S,2R)-2-aminocyclohexyl]-4-[6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide
Formula:C21 H23 N7 O S
SMILES:O=C(c4scc(c3cnn2cc(c1cn(nc1)C)cnc23)c4)NC5CCCCC5N
InChi:InChI=1S/C21H23N7OS/c1-27-10-15(8-24-27)14-7-23-20-16(9-25-28(20)11-14)13-6-19(30-12-13)21(29)26-18-5-3-2-4-17(18)22/h6-12,17-18H,2-5,22H2,1H3,(H,26,29)/t17-,18+/m1/s1
Definition date:2011-06-16
Last modified:2016-02-12
Release date:2016-02-17
Identifier:N-[(1S,2R)-2-aminocyclohexyl]-4-[6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide
78B
78B
Name:ethyl 4-(aminomethyl)benzoate
Formula:C10 H13 N O2
SMILES:CCOC(=O)c1ccc(CN)cc1
InChi:InChI=1S/C10H13NO2/c1-2-13-10(12)9-5-3-8(7-11)4-6-9/h3-6H,2,7,11H2,1H3
Definition date:2015-02-10
Last modified:2016-02-12
Release date:2016-02-17
Identifier:ethyl 4-(aminomethyl)benzoate
QUW
QUW
Name:4-azanyl-N-[[2,4-bis(fluoranyl)phenyl]methyl]-1-oxidanyl-2-oxidanylidene-6-(5-oxidanylpentyl)-1,8-naphthyridine-3-carboxamide
Formula:C21 H22 F2 N4 O4
SMILES:NC1=C(C(=O)NCc2ccc(F)cc2F)C(=O)N(O)c3ncc(CCCCCO)cc13
InChi:InChI=1S/C21H22F2N4O4/c22-14-6-5-13(16(23)9-14)11-26-20(29)17-18(24)15-8-12(4-2-1-3-7-28)10-25-19(15)27(31)21(17)30/h5-6,8-10,28,31H,1-4,7,11,24H2,(H,26,29)
Definition date:2015-12-22
Last modified:2016-02-12
Release date:2016-02-17
Identifier:4-azanyl-N-[[2,4-bis(fluoranyl)phenyl]methyl]-1-oxidanyl-2-oxidanylidene-6-(5-oxidanylpentyl)-1,8-naphthyridine-3-carboxamide
VQI
VQI
Name:(E)-3-[4-(6-hydroxy-2-isobutyl-7-methyl-3,4-dihydro-1H-isoquinolin-1-yl)phenyl]prop-2-enoic acid
Formula:C23 H27 N O3
SMILES:CC(C)CN1CCc2cc(O)c(C)cc2[CH]1c3ccc(C=CC(O)=O)cc3
InChi:InChI=1S/C23H27NO3/c1-15(2)14-24-11-10-19-13-21(25)16(3)12-20(19)23(24)18-7-4-17(5-8-18)6-9-22(26)27/h4-9,12-13,15,23,25H,10-11,14H2,1-3H3,(H,26,27)/b9-6+/t23-/m1/s1
Definition date:2015-12-14
Last modified:2016-02-05
Release date:2016-02-10
Identifier:(E)-3-[4-[(1R)-7-methyl-2-(2-methylpropyl)-6-oxidanyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid
Z6X
Z6X
Name:3-oxotetradecanoic acid
Formula:C14 H26 O3
SMILES:O=C(CCCCCCCCCCC)CC(=O)O
InChi:InChI=1S/C14H26O3/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14(16)17/h2-12H2,1H3,(H,16,17)
Definition date:2012-12-17
Last modified:2016-02-05
Release date:2016-02-10
Identifier:3-oxotetradecanoic acid
XNL
XNL
Name:(1~{R})-1-cyclohexyl-2-pyrido[3,4-b]indol-9-yl-ethanol
Formula:C19 H22 N2 O
SMILES:O[CH](Cn1c2ccccc2c3ccncc13)C4CCCCC4
InChi:InChI=1S/C19H22N2O/c22-19(14-6-2-1-3-7-14)13-21-17-9-5-4-8-15(17)16-10-11-20-12-18(16)21/h4-5,8-12,14,19,22H,1-3,6-7,13H2/t19-/m0/s1
Definition date:2015-11-19
Last modified:2016-02-05
Release date:2016-02-10
Identifier:(1~{R})-1-cyclohexyl-2-pyrido[3,4-b]indol-9-yl-ethanol
J0W
J0W
Name:(E)-3-[4-(6-HYDROXY-2-ISOBUTYL-1-METHYL-3,4-DIHYDROISOQUINOLIN-1-YL)PHENYL]PROP-2-ENOIC ACID
Formula:C23 H27 N O3
SMILES:CC(C)CN1CCc2cc(O)ccc2[C]1(C)c3ccc(C=CC(O)=O)cc3
InChi:InChI=1S/C23H27NO3/c1-16(2)15-24-13-12-18-14-20(25)9-10-21(18)23(24,3)19-7-4-17(5-8-19)6-11-22(26)27/h4-11,14,16,25H,12-13,15H2,1-3H3,(H,26,27)/b11-6+/t23-/m1/s1
Definition date:2015-12-14
Last modified:2016-02-05
Release date:2016-02-10
Identifier:(E)-3-[4-[(1R)-1-methyl-2-(2-methylpropyl)-6-oxidanyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid
1UC
1UC
Name:(2E)-2-amino-3-[(1E)-3-oxoprop-1-en-1-yl]but-2-enedioic acid
Formula:C7 H7 N O5
SMILES:O=C(O)C(=C(/C=CC=O)C(=O)O)/N
InChi:InChI=1S/C7H7NO5/c8-5(7(12)13)4(6(10)11)2-1-3-9/h1-3H,8H2,(H,10,11)(H,12,13)/b2-1+,5-4+
Definition date:2013-06-05
Last modified:2016-02-05
Release date:2016-02-10
Identifier:(2E)-2-amino-3-[(1E)-3-oxoprop-1-en-1-yl]but-2-enedioic acid
GQD
GQD
Name:(E)-3-[4-[(1R,3R)-6-hydroxy-2-isobutyl-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid
Formula:C23 H27 N O3
SMILES:CC(C)CN1[CH](C)Cc2cc(O)ccc2[CH]1c3ccc(C=CC(O)=O)cc3
InChi:InChI=1S/C23H27NO3/c1-15(2)14-24-16(3)12-19-13-20(25)9-10-21(19)23(24)18-7-4-17(5-8-18)6-11-22(26)27/h4-11,13,15-16,23,25H,12,14H2,1-3H3,(H,26,27)/b11-6+/t16-,23-/m1/s1
Definition date:2015-12-14
Last modified:2016-02-05
Release date:2016-02-10
Identifier:(E)-3-[4-[(1R,3R)-3-methyl-2-(2-methylpropyl)-6-oxidanyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid
43Z
43Z
Name:Optactamide
Formula:C13 H15 Cl F N O3
SMILES:O=C(NCc1cccc(F)c1Cl)C2CC(O)C(O)C2
InChi:InChI=1S/C13H15ClFNO3/c14-12-7(2-1-3-9(12)15)6-16-13(19)8-4-10(17)11(18)5-8/h1-3,8,10-11,17-18H,4-6H2,(H,16,19)/t8-,10+,11-
Definition date:2015-02-03
Last modified:2016-02-05
Release date:2016-02-10
Identifier:(1r,3R,4S)-N-(2-chloro-3-fluorobenzyl)-3,4-dihydroxycyclopentanecarboxamide
5A6
5A6
Name:(2S)-2-amino-4-[5-(5-aminopentyl)-1,3,4-oxadiazol-2-yl]butanoic acid
Formula:C11 H20 N4 O3
SMILES:O=C(C(N)CCc1nnc(CCCCCN)o1)O
InChi:InChI=1S/C11H20N4O3/c12-7-3-1-2-4-9-14-15-10(18-9)6-5-8(13)11(16)17/h8H,1-7,12-13H2,(H,16,17)/t8-/m0/s1
Definition date:2015-08-28
Last modified:2016-02-05
Release date:2016-02-10
Identifier:(2S)-2-amino-4-[5-(5-aminopentyl)-1,3,4-oxadiazol-2-yl]butanoic acid

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