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7VM
7VM
Name:N-methyl-N-[(2-{1-[2-(methylamino)ethyl]piperidin-4-yl}pyridin-4-yl)methyl]-3-phenoxybenzamide
Formula:C28 H34 N4 O2
SMILES:C1CN(CCC1c2nccc(c2)CN(C)C(c4cc(Oc3ccccc3)ccc4)=O)CCNC
InChi:InChI=1S/C28H34N4O2/c1-29-15-18-32-16-12-23(13-17-32)27-19-22(11-14-30-27)21-31(2)28(33)24-7-6-10-26(20-24)34-25-8-4-3-5-9-25/h3-11,14,19-20,23,29H,12-13,15-18,21H2,1-2H3
Definition date:2016-12-08
Last modified:2016-12-16
Release date:2016-12-21
Identifier:N-methyl-N-[(2-{1-[2-(methylamino)ethyl]piperidin-4-yl}pyridin-4-yl)methyl]-3-phenoxybenzamide
VT5
VT5
Name:(2~{R})-1-(4-chloranyl-2-fluoranyl-phenyl)-2-cyclohexyl-3-ethanoyl-4-oxidanyl-2~{H}-pyrrol-5-one
Formula:C18 H19 Cl F N O3
SMILES:CC(=O)C1=C(O)C(=O)N([CH]1C2CCCCC2)c3ccc(Cl)cc3F
InChi:InChI=1S/C18H19ClFNO3/c1-10(22)15-16(11-5-3-2-4-6-11)21(18(24)17(15)23)14-8-7-12(19)9-13(14)20/h7-9,11,16,23H,2-6H2,1H3/t16-/m1/s1
Definition date:2016-08-19
Last modified:2016-12-09
Release date:2016-12-14
Identifier:(2~{R})-1-(4-chloranyl-2-fluoranyl-phenyl)-2-cyclohexyl-3-ethanoyl-4-oxidanyl-2~{H}-pyrrol-5-one
FIJ
FIJ
Name:4-chloranyl-6-[(2~{S})-6-chloranyl-2,4,4-trimethyl-7-oxidanyl-3~{H}-chromen-2-yl]benzene-1,3-diol
Formula:C18 H18 Cl2 O4
SMILES:CC1(C)C[C](C)(Oc2cc(O)c(Cl)cc12)c3cc(Cl)c(O)cc3O
InChi:InChI=1S/C18H18Cl2O4/c1-17(2)8-18(3,9-4-11(19)14(22)6-13(9)21)24-16-7-15(23)12(20)5-10(16)17/h4-7,21-23H,8H2,1-3H3/t18-/m0/s1
Definition date:2015-12-14
Last modified:2016-12-09
Release date:2016-12-14
Identifier:4-chloranyl-6-[(2~{S})-6-chloranyl-2,4,4-trimethyl-7-oxidanyl-3~{H}-chromen-2-yl]benzene-1,3-diol
4QQ
4QQ
Name:4-[(2S)-2-{[(4-methylphenyl)sulfonyl]amino}-3-oxo-3-(piperidin-1-yl)propyl]benzene-1-carboximidamide
Formula:C22 H28 N4 O3 S
SMILES:S(=O)(=O)(c1ccc(cc1)C)NC(C(N2CCCCC2)=O)Cc3ccc(cc3)C(=N)N
InChi:InChI=1S/C22H28N4O3S/c1-16-5-11-19(12-6-16)30(28,29)25-20(22(27)26-13-3-2-4-14-26)15-17-7-9-18(10-8-17)21(23)24/h5-12,20,25H,2-4,13-15H2,1H3,(H3,23,24)/t20-/m0/s1
Definition date:2016-12-06
Last modified:2016-12-09
Release date:2016-12-14
Identifier:4-[(2S)-2-{[(4-methylphenyl)sulfonyl]amino}-3-oxo-3-(piperidin-1-yl)propyl]benzene-1-carboximidamide
5U9
5U9
Name:~{N}-(4-ethanoyl-1,3-thiazol-2-yl)azetidin-1-ium-3-carboxamide
Formula:C9 H12 N3 O2 S
SMILES:CC(=O)c1csc(NC(=O)C2C[NH2+]C2)n1
InChi:InChI=1S/C9H11N3O2S/c1-5(13)7-4-15-9(11-7)12-8(14)6-2-10-3-6/h4,6,10H,2-3H2,1H3,(H,11,12,14)/p+1
Definition date:2015-12-02
Last modified:2016-12-09
Release date:2016-12-14
Identifier:~{N}-(4-ethanoyl-1,3-thiazol-2-yl)azetidin-1-ium-3-carboxamide
5UE
5UE
Name:[(2~{R})-1-[(4-ethanoyl-1,3-thiazol-2-yl)amino]-1-oxidanylidene-propan-2-yl]azanium
Formula:C8 H12 N3 O2 S
SMILES:C[CH]([NH3+])C(=O)Nc1scc(n1)C(C)=O
InChi:InChI=1S/C8H11N3O2S/c1-4(9)7(13)11-8-10-6(3-14-8)5(2)12/h3-4H,9H2,1-2H3,(H,10,11,13)/p+1/t4-/m1/s1
Definition date:2015-12-02
Last modified:2016-12-09
Release date:2016-12-14
Identifier:[(2~{R})-1-[(4-ethanoyl-1,3-thiazol-2-yl)amino]-1-oxidanylidene-propan-2-yl]azanium
5ZI
5ZI
Name:4-[3-(4-oxo-3,4-dihydroquinazolin-2- yl)propanamido]-N-(quinolin-8-yl)benzamide
Formula:C27 H21 N5 O3
SMILES:O=C(CCC1=Nc2ccccc2C(=O)N1)Nc3ccc(cc3)C(=O)Nc4cccc5cccnc45
InChi:InChI=1S/C27H21N5O3/c33-24(15-14-23-30-21-8-2-1-7-20(21)27(35)32-23)29-19-12-10-18(11-13-19)26(34)31-22-9-3-5-17-6-4-16-28-25(17)22/h1-13,16H,14-15H2,(H,29,33)(H,31,34)(H,30,32,35)
Definition date:2015-12-01
Last modified:2016-12-09
Release date:2016-12-14
Identifier:4-[3-(4-oxidanylidene-3H-quinazolin-2-yl)propanoylamino]-N-quinolin-8-yl-benzamide
65P
65P
Name:(2S)-tert-butoxy[1-(3,4-difluorobenzyl)-6-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]acetic acid
Formula:C31 H32 F2 N2 O4
SMILES:c1cc(F)c(cc1Cn3c2nc(C)c(c(c2cc3)c5ccc4OCCCc4c5C)C(OC(C)(C)C)C(=O)O)F
InChi:InChI=1S/C31H32F2N2O4/c1-17-20-7-6-14-38-25(20)11-9-21(17)27-22-12-13-35(16-19-8-10-23(32)24(33)15-19)29(22)34-18(2)26(27)28(30(36)37)39-31(3,4)5/h8-13,15,28H,6-7,14,16H2,1-5H3,(H,36,37)/t28-/m0/s1
Definition date:2016-01-28
Last modified:2016-12-09
Release date:2016-12-14
Identifier:(2S)-tert-butoxy[1-(3,4-difluorobenzyl)-6-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]acetic acid
65Y
65Y
Name:6-Chloro-2-isopropyl-4-(3-isopropyl-phenyl)-quinoline-3-carboxylic acid
Formula:C22 H22 Cl N O2
SMILES:c2c3c(c1cccc(C(C)C)c1)c(c(C(C)C)nc3ccc2Cl)C(=O)O
InChi:InChI=1S/C22H22ClNO2/c1-12(2)14-6-5-7-15(10-14)19-17-11-16(23)8-9-18(17)24-21(13(3)4)20(19)22(25)26/h5-13H,1-4H3,(H,25,26)
Definition date:2016-02-02
Last modified:2016-12-09
Release date:2016-12-14
Identifier:6-chloro-2-(propan-2-yl)-4-[3-(propan-2-yl)phenyl]quinoline-3-carboxylic acid
65Z
65Z
Name:6,8-dichloro-4-phenyl-2-(piperidin-1-yl)quinoline-3-carboxylic acid
Formula:C21 H18 Cl2 N2 O2
SMILES:N1(CCCCC1)c2nc4c(cc(cc4c(c2C(=O)O)c3ccccc3)Cl)Cl
InChi:InChI=1S/C21H18Cl2N2O2/c22-14-11-15-17(13-7-3-1-4-8-13)18(21(26)27)20(24-19(15)16(23)12-14)25-9-5-2-6-10-25/h1,3-4,7-8,11-12H,2,5-6,9-10H2,(H,26,27)
Definition date:2016-02-02
Last modified:2016-12-09
Release date:2016-12-14
Identifier:6,8-dichloro-4-phenyl-2-(piperidin-1-yl)quinoline-3-carboxylic acid
67U
67U
Name:6-bromo-2-[1-methyl-3-(propan-2-yl)-1H-pyrazol-4-yl]-1H-imidazo[4,5-b]pyridine
Formula:C13 H14 Br N5
SMILES:CC(C)c1c(cn(n1)C)c3nc2c(ncc(c2)Br)n3
InChi:InChI=1S/C13H14BrN5/c1-7(2)11-9(6-19(3)18-11)12-16-10-4-8(14)5-15-13(10)17-12/h4-7H,1-3H3,(H,15,16,17)
Definition date:2016-02-16
Last modified:2016-12-09
Release date:2016-12-14
Identifier:6-bromo-2-[1-methyl-3-(propan-2-yl)-1H-pyrazol-4-yl]-1H-imidazo[4,5-b]pyridine
6F7
6F7
Name:3'-deoxy-5-methyluridine 5'-(dihydrogen phosphate)
Formula:C10 H15 N2 O8 P
SMILES:N2(C1C(CC(O1)COP(O)(O)=O)O)C(=O)NC(C(=C2)C)=O
InChi:InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-8(5)14)9-7(13)2-6(20-9)4-19-21(16,17)18/h3,6-7,9,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/t6-,7+,9+/m0/s1
Definition date:2016-03-29
Last modified:2016-12-09
Release date:2016-12-14
Identifier:3'-deoxy-5-methyluridine 5'-(dihydrogen phosphate)
6MX
6MX
Name:2-[(3~{R})-1-[6-cyclohexylsulfanyl-5-[[(1~{R},3~{S})-5-oxidanyl-2-adamantyl]carbamoyl]pyridin-2-yl]pyrrolidin-3-yl]ethanoic acid
Formula:C28 H39 N3 O4 S
SMILES:OC(=O)C[CH]1CCN(C1)c2ccc(C(=O)N[CH]3[CH]4CC5C[CH]3CC(O)(C5)C4)c(SC6CCCCC6)n2
InChi:InChI=1S/C28H39N3O4S/c32-24(33)12-17-8-9-31(16-17)23-7-6-22(27(29-23)36-21-4-2-1-3-5-21)26(34)30-25-19-10-18-11-20(25)15-28(35,13-18)14-19/h6-7,17-21,25,35H,1-5,8-16H2,(H,30,34)(H,32,33)/t17-,18-,19-,20+,25-,28-/m1/s1
Definition date:2016-05-30
Last modified:2016-12-09
Release date:2016-12-14
Identifier:2-[(3~{R})-1-[6-cyclohexylsulfanyl-5-[[(1~{R},3~{S})-5-oxidanyl-2-adamantyl]carbamoyl]pyridin-2-yl]pyrrolidin-3-yl]ethanoic acid
6N3
6N3
Name:(1~{R},5~{S})-3-[6-(3-methylbutoxy)-5-[[(1~{R},3~{S})-5-oxidanyl-2-adamantyl]carbamoyl]pyridin-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
Formula:C27 H37 N3 O5
SMILES:CC(C)CCOc1nc(ccc1C(=O)N[CH]2[CH]3CC4C[CH]2CC(O)(C4)C3)N5C[CH]6[CH](C5)[CH]6C(O)=O
InChi:InChI=1S/C27H37N3O5/c1-14(2)5-6-35-25-18(3-4-21(28-25)30-12-19-20(13-30)22(19)26(32)33)24(31)29-23-16-7-15-8-17(23)11-27(34,9-15)10-16/h3-4,14-17,19-20,22-23,34H,5-13H2,1-2H3,(H,29,31)(H,32,33)/t15-,16-,17+,19-,20+,22+,23-,27-
Definition date:2016-05-30
Last modified:2016-12-09
Release date:2016-12-14
Identifier:(1~{R},5~{S})-3-[6-(3-methylbutoxy)-5-[[(1~{R},3~{S})-5-oxidanyl-2-adamantyl]carbamoyl]pyridin-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
6X2
6X2
Name:1-[[4-fluoranyl-3-[(3R)-3-methyl-4-propyl-piperazin-1-yl]carbonyl-phenyl]methyl]quinazoline-2,4-dione
Formula:C24 H27 F N4 O3
SMILES:CCCN1CCN(C[CH]1C)C(=O)c2cc(CN3C(=O)NC(=O)c4ccccc34)ccc2F
InChi:InChI=1S/C24H27FN4O3/c1-3-10-27-11-12-28(14-16(27)2)23(31)19-13-17(8-9-20(19)25)15-29-21-7-5-4-6-18(21)22(30)26-24(29)32/h4-9,13,16H,3,10-12,14-15H2,1-2H3,(H,26,30,32)/t16-/m1/s1
Definition date:2016-07-12
Last modified:2016-12-09
Release date:2016-12-14
Identifier:1-[[4-fluoranyl-3-[(3~{R})-3-methyl-4-propyl-piperazin-1-yl]carbonyl-phenyl]methyl]quinazoline-2,4-dione
6YC
6YC
Name:~{N}-(2-methoxyethyl)-~{N}-[[(3~{S})-1-prop-2-ynylpiperidin-3-yl]methyl]naphthalene-2-carboxamide
Formula:C23 H28 N2 O2
SMILES:COCCN(C[CH]1CCCN(CC#C)C1)C(=O)c2ccc3ccccc3c2
InChi:InChI=1S/C23H28N2O2/c1-3-12-24-13-6-7-19(17-24)18-25(14-15-27-2)23(26)22-11-10-20-8-4-5-9-21(20)16-22/h1,4-5,8-11,16,19H,6-7,12-15,17-18H2,2H3/t19-/m0/s1
Definition date:2016-07-24
Last modified:2016-12-09
Release date:2016-12-14
Identifier:~{N}-(2-methoxyethyl)-~{N}-[[(3~{S})-1-prop-2-ynylpiperidin-3-yl]methyl]naphthalene-2-carboxamide
72J
72J
Name:7-(N-(10-hydroxydecanoyl)-aminopentenyl)-7-deaza-2'-dATP
Formula:C26 H44 N5 O14 P3
SMILES:Nc1ncnc2n(cc(C=CCCCNC(=O)CCCCCCCCCO)c12)[CH]3C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3
InChi:InChI=1S/C26H44N5O14P3/c27-25-24-19(11-7-6-9-13-28-22(34)12-8-4-2-1-3-5-10-14-32)16-31(26(24)30-18-29-25)23-15-20(33)21(43-23)17-42-47(38,39)45-48(40,41)44-46(35,36)37/h7,11,16,18,20-21,23,32-33H,1-6,8-10,12-15,17H2,(H,28,34)(H,38,39)(H,40,41)(H2,27,29,30)(H2,35,36,37)/b11-7+/t20-,21+,23+/m0/s1
Definition date:2016-08-16
Last modified:2016-12-09
Release date:2016-12-14
Identifier:[[(2~{R},3~{S},5~{R})-5-[4-azanyl-5-[(~{E})-5-(10-oxidanyldecanoylamino)pent-1-enyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
73R
73R
Name:(3S)-1-{(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl}-3-{[6-(trifluoromethyl)quinazolin-4-yl]amino}pyrrolidin-2-one
Formula:C26 H36 F3 N5 O
SMILES:c43c(c(NC1C(=O)N(CC1)C2CCC(CC2CCC)N(C(C)C)C)ncn3)cc(cc4)C(F)(F)F
InChi:InChI=1S/C26H36F3N5O/c1-5-6-17-13-19(33(4)16(2)3)8-10-23(17)34-12-11-22(25(34)35)32-24-20-14-18(26(27,28)29)7-9-21(20)30-15-31-24/h7,9,14-17,19,22-23H,5-6,8,10-13H2,1-4H3,(H,30,31,32)/t17-,19-,22+,23+/m1/s1
Definition date:2016-08-19
Last modified:2016-12-09
Release date:2016-12-14
Identifier:(3S)-1-{(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl}-3-{[6-(trifluoromethyl)quinazolin-4-yl]amino}pyrrolidin-2-one
7HQ
7HQ
Name:benzimidazol-1-ylmethanol
Formula:C8 H8 N2 O
SMILES:OCn1cnc2ccccc12
InChi:InChI=1S/C8H8N2O/c11-6-10-5-9-7-3-1-2-4-8(7)10/h1-5,11H,6H2
Definition date:2016-11-01
Last modified:2016-12-09
Release date:2016-12-14
Identifier:benzimidazol-1-ylmethanol
Q28
Q28
Name:4-[3-(8-METHYL-4-OXO-3,4-DIHYDROQUINAZOLIN-2- YL)PROPANAMIDO]-N-(QUINOLIN-8-YL)BENZAMIDE
Formula:C28 H23 N5 O3
SMILES:Cc1cccc2C(=O)NC(=Nc12)CCC(=O)Nc3ccc(cc3)C(=O)Nc4cccc5cccnc45
InChi:InChI=1S/C28H23N5O3/c1-17-5-2-8-21-25(17)32-23(33-28(21)36)14-15-24(34)30-20-12-10-19(11-13-20)27(35)31-22-9-3-6-18-7-4-16-29-26(18)22/h2-13,16H,14-15H2,1H3,(H,30,34)(H,31,35)(H,32,33,36)
Definition date:2015-11-30
Last modified:2016-12-09
Release date:2016-12-14
Identifier:4-[3-(8-methyl-4-oxidanylidene-3H-quinazolin-2-yl)propanoylamino]-N-quinolin-8-yl-benzamide
Q6Y
Q6Y
Name:~{N}-[8-[[(3~{S})-4-cyclopentylcarbonyl-3-methyl-piperazin-1-yl]methyl]-7-methyl-imidazo[1,2-a]pyridin-6-yl]-2-methyl-pyrimidine-5-carboxamide
Formula:C26 H33 N7 O2
SMILES:C[CH]1CN(CCN1C(=O)C2CCCC2)Cc3c(C)c(NC(=O)c4cnc(C)nc4)cn5ccnc35
InChi:InChI=1S/C26H33N7O2/c1-17-14-31(10-11-33(17)26(35)20-6-4-5-7-20)15-22-18(2)23(16-32-9-8-27-24(22)32)30-25(34)21-12-28-19(3)29-13-21/h8-9,12-13,16-17,20H,4-7,10-11,14-15H2,1-3H3,(H,30,34)/t17-/m0/s1
Definition date:2016-10-31
Last modified:2016-12-09
Release date:2016-12-14
Identifier:~{N}-[8-[[(3~{S})-4-cyclopentylcarbonyl-3-methyl-piperazin-1-yl]methyl]-7-methyl-imidazo[1,2-a]pyridin-6-yl]-2-methyl-pyrimidine-5-carboxamide
YH5
YH5
Name:2-amino-8-{[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl}-1,9-dihydro-6H-purin-6-one
Formula:C14 H13 N5 O3 S
SMILES:C3(c2nc(SCC(=O)c1ccc(cc1)OC)nc2N=C(N3)N)=O
InChi:InChI=1S/C14H13N5O3S/c1-22-8-4-2-7(3-5-8)9(20)6-23-14-16-10-11(18-14)17-13(15)19-12(10)21/h2-5H,6H2,1H3,(H4,15,16,17,18,19,21)
Definition date:2013-09-04
Last modified:2016-12-08
Release date:2014-04-02
Identifier:2-amino-8-{[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl}-1,9-dihydro-6H-purin-6-one
VDP
VDP
Name:(3R,5S)-5-[(2R)-2-[(1R,3aS,4E,7aR)-7a-methyl-4-[(2Z)-2-[(3S,5R)-2-methylidene-3,5-bis(oxidanyl)cyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methyl-3-oxidanyl-1-(4-phenylbutyl)pyrrolidin-2-one
Formula:C37 H53 N O4
SMILES:O=C2N(CCCCc1ccccc1)C(CC2(O)C)CC(C)C5CCC4C(=CC=C3/C(=C)C(O)CC(O)C3)CCCC45C
InChi:InChI=1S/C37H53NO4/c1-25(21-30-24-37(4,42)35(41)38(30)20-9-8-13-27-11-6-5-7-12-27)32-17-18-33-28(14-10-19-36(32,33)3)15-16-29-22-31(39)23-34(40)26(29)2/h5-7,11-12,15-16,25,30-34,39-40,42H,2,8-10,13-14,17-24H2,1,3-4H3/b28-15+,29-16-/t25-,30+,31-,32-,33+,34+,36-,37-/m1/s1
Definition date:2015-02-11
Last modified:2016-12-02
Release date:2016-12-07
Identifier:(3R,5S)-5-{(2R)-2-[(1R,3aS,4E,7aR)-4-{(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene}-7a-methyloctahydro-1H-inden-1-yl]propyl}-3-hydroxy-3-methyl-1-(4-phenylbutyl)pyrrolidin-2-one (non-preferred name)
5US
5US
Name:3-[4-[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3-methyl-phenyl]-~{N}-methyl-benzamide
Formula:C21 H25 N O7
SMILES:CNC(=O)c1cccc(c1)c2ccc(O[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)c(C)c2
InChi:InChI=1S/C21H25NO7/c1-11-8-13(12-4-3-5-14(9-12)20(27)22-2)6-7-15(11)28-21-19(26)18(25)17(24)16(10-23)29-21/h3-9,16-19,21,23-26H,10H2,1-2H3,(H,22,27)/t16-,17-,18+,19+,21+/m1/s1
Definition date:2015-12-03
Last modified:2016-12-02
Release date:2016-12-07
Identifier:3-[4-[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3-methyl-phenyl]-~{N}-methyl-benzamide
6Q0
6Q0
Name:~{N}-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]benzenesulfonamide
Formula:C18 H18 N2 O3 S
SMILES:Cc1onc(C)c1c2ccc(CN[S](=O)(=O)c3ccccc3)cc2
InChi:InChI=1S/C18H18N2O3S/c1-13-18(14(2)23-20-13)16-10-8-15(9-11-16)12-19-24(21,22)17-6-4-3-5-7-17/h3-11,19H,12H2,1-2H3
Definition date:2016-06-03
Last modified:2016-12-02
Release date:2016-12-07
Identifier:~{N}-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]benzenesulfonamide

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