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3Y2
3Y2
Name:2-amino-4-chloro-N-(1-{[(2E)-2-iminoethyl]carbamoyl}cyclohexyl)benzamide
Formula:C16 H21 Cl N4 O2
SMILES:O=C(NC1(C(=O)NCC=[N@H])CCCCC1)c2ccc(Cl)cc2N
InChi:InChI=1S/C16H21ClN4O2/c17-11-4-5-12(13(19)10-11)14(22)21-16(6-2-1-3-7-16)15(23)20-9-8-18/h4-5,8,10,18H,1-3,6-7,9,19H2,(H,20,23)(H,21,22)/b18-8+
Definition date:2014-12-09
Last modified:2015-09-04
Release date:2015-09-09
Identifier:2-amino-4-chloro-N-(1-{[(2E)-2-iminoethyl]carbamoyl}cyclohexyl)benzamide
407
407
Name:N~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-N-hydroxy-D-alaninamide
Formula:C10 H13 F N2 O4 S
SMILES:Fc1c(cc(cc1)S(=O)(=O)NC(C(=O)NO)C)C
InChi:InChI=1S/C10H13FN2O4S/c1-6-5-8(3-4-9(6)11)18(16,17)13-7(2)10(14)12-15/h3-5,7,13,15H,1-2H3,(H,12,14)/t7-/m1/s1
Definition date:2014-09-16
Last modified:2015-09-04
Release date:2015-09-09
Identifier:N~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-N-hydroxy-D-alaninamide
54T
54T
Name:6-chloro-1,3-benzothiazol-2-amine
Formula:C7 H5 Cl N2 S
SMILES:n2c1c(cc(cc1)Cl)sc2N
InChi:InChI=1S/C7H5ClN2S/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1-3H,(H2,9,10)
Definition date:2015-07-24
Last modified:2015-09-04
Release date:2015-09-09
Identifier:6-chloro-1,3-benzothiazol-2-amine
54U
54U
Name:1-[4-(4-hydroxyphenyl)piperazin-1-yl]ethanone
Formula:C12 H16 N2 O2
SMILES:c2c(N1CCN(C(C)=O)CC1)ccc(c2)O
InChi:InChI=1S/C12H16N2O2/c1-10(15)13-6-8-14(9-7-13)11-2-4-12(16)5-3-11/h2-5,16H,6-9H2,1H3
Definition date:2015-07-24
Last modified:2015-09-04
Release date:2015-09-09
Identifier:1-[4-(4-hydroxyphenyl)piperazin-1-yl]ethanone
54W
54W
Name:N-(2-phenylethyl)acetamide
Formula:C10 H13 N O
SMILES:c1(ccccc1)CCNC(=O)C
InChi:InChI=1S/C10H13NO/c1-9(12)11-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,11,12)
Definition date:2015-07-24
Last modified:2015-09-04
Release date:2015-09-09
Identifier:N-(2-phenylethyl)acetamide
54Y
54Y
Name:5-chloro-N,1-dimethyl-1H-pyrazole-4-carboxamide
Formula:C6 H8 Cl N3 O
SMILES:n1n(C)c(c(C(=O)NC)c1)Cl
InChi:InChI=1S/C6H8ClN3O/c1-8-6(11)4-3-9-10(2)5(4)7/h3H,1-2H3,(H,8,11)
Definition date:2015-07-25
Last modified:2015-09-04
Release date:2015-09-09
Identifier:5-chloro-N,1-dimethyl-1H-pyrazole-4-carboxamide
55J
55J
Name:1-methyl-5-({2-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyridin-4-yl}oxy)-N-[4-(trifluoromethyl)phenyl]-1H-benzimidazol-2-amine
Formula:C24 H16 F6 N6 O
SMILES:c25nc(Nc1ccc(cc1)C(F)(F)F)n(c2ccc(Oc4cc(c3ncc(n3)C(F)(F)F)ncc4)c5)C
InChi:InChI=1S/C24H16F6N6O/c1-36-19-7-6-15(10-17(19)34-22(36)33-14-4-2-13(3-5-14)23(25,26)27)37-16-8-9-31-18(11-16)21-32-12-20(35-21)24(28,29)30/h2-12H,1H3,(H,32,35)(H,33,34)
Definition date:2015-07-28
Last modified:2015-09-04
Release date:2015-09-09
Identifier:1-methyl-5-({2-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyridin-4-yl}oxy)-N-[4-(trifluoromethyl)phenyl]-1H-benzimidazol-2-amine
56G
56G
Name:N-[3-({4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}oxy)phenyl]prop-2-enamide
Formula:C22 H26 N8 O2
SMILES:c1(nc(nc(c1)Nc2cc(nn2)C)Oc3cccc(c3)NC(=O)[C@H]=C)N4CCN(C)CC4
InChi:InChI=1S/C22H26N8O2/c1-4-21(31)23-16-6-5-7-17(13-16)32-22-25-18(24-19-12-15(2)27-28-19)14-20(26-22)30-10-8-29(3)9-11-30/h4-7,12-14H,1,8-11H2,2-3H3,(H,23,31)(H2,24,25,26,27,28)
Definition date:2015-08-04
Last modified:2015-09-04
Release date:2015-09-09
Identifier:N-[3-({4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}oxy)phenyl]prop-2-enamide
59K
59K
Name:4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
Formula:C15 H15 F3 N6 S2
SMILES:c12ncnc(c1cc(CC(F)(F)F)s2)N3CCN(CC3)c4nnc(s4)C
InChi:InChI=1S/C15H15F3N6S2/c1-9-21-22-14(25-9)24-4-2-23(3-5-24)12-11-6-10(7-15(16,17)18)26-13(11)20-8-19-12/h6,8H,2-5,7H2,1H3
Definition date:2015-08-27
Last modified:2015-09-04
Release date:2015-09-09
Identifier:4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
4UX
4UX
Name:(3R,3aS,4R,6aR)-4-(methylamino)hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate
Formula:C28 H40 N4 O7 S
SMILES:Nc1ccc(cc1)S(=O)(N(CC(C(Cc2ccccc2)NC(=O)OC4C3C(COC3OC4)NC)O)CC(C)C)=O
InChi:InChI=1S/C28H40N4O7S/c1-18(2)14-32(40(35,36)21-11-9-20(29)10-12-21)15-24(33)22(13-19-7-5-4-6-8-19)31-28(34)39-25-17-38-27-26(25)23(30-3)16-37-27/h4-12,18,22-27,30,33H,13-17,29H2,1-3H3,(H,31,34)/t22-,23-,24+,25-,26-,27+/m0/s1
Definition date:2015-06-02
Last modified:2015-09-04
Release date:2015-09-09
Identifier:(3R,3aS,4R,6aR)-4-(methylamino)hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate
4UY
4UY
Name:(3R,3aS,4R,6aR)-4-(methylamino)hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate
Formula:C29 H41 N3 O8 S
SMILES:c1(ccc(cc1)S(=O)(N(CC(C)C)CC(O)C(NC(OC2COC3OCC(C23)NC)=O)Cc4ccccc4)=O)OC
InChi:InChI=1S/C29H41N3O8S/c1-19(2)15-32(41(35,36)22-12-10-21(37-4)11-13-22)16-25(33)23(14-20-8-6-5-7-9-20)31-29(34)40-26-18-39-28-27(26)24(30-3)17-38-28/h5-13,19,23-28,30,33H,14-18H2,1-4H3,(H,31,34)/t23-,24-,25+,26-,27-,28+/m0/s1
Definition date:2015-06-02
Last modified:2015-09-04
Release date:2015-09-09
Identifier:(3R,3aS,4R,6aR)-4-(methylamino)hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate
4VF
4VF
Name:2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-7-[2-(tetrahydro-2H-pyran-4-ylamino)pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1(2H)-one
Formula:C24 H26 Cl N5 O3
SMILES:c32n(CCN(C(CO)c1cc(ccc1)Cl)C2=O)cc(c3)c5nc(NC4CCOCC4)ncc5
InChi:InChI=1S/C24H26ClN5O3/c25-18-3-1-2-16(12-18)22(15-31)30-9-8-29-14-17(13-21(29)23(30)32)20-4-7-26-24(28-20)27-19-5-10-33-11-6-19/h1-4,7,12-14,19,22,31H,5-6,8-11,15H2,(H,26,27,28)/t22-/m1/s1
Definition date:2015-06-05
Last modified:2015-09-04
Release date:2015-09-09
Identifier:2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-7-[2-(tetrahydro-2H-pyran-4-ylamino)pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1(2H)-one
4VG
4VG
Name:2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-8-[2-(tetrahydro-2H-pyran-4-ylamino)pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepin-1-one
Formula:C25 H28 Cl N5 O3
SMILES:c15n(CCCN(C1=O)C(CO)c2cc(ccc2)Cl)cc(c4nc(NC3CCOCC3)ncc4)c5
InChi:InChI=1S/C25H28ClN5O3/c26-19-4-1-3-17(13-19)23(16-32)31-10-2-9-30-15-18(14-22(30)24(31)33)21-5-8-27-25(29-21)28-20-6-11-34-12-7-20/h1,3-5,8,13-15,20,23,32H,2,6-7,9-12,16H2,(H,27,28,29)/t23-/m1/s1
Definition date:2015-06-05
Last modified:2015-09-04
Release date:2015-09-09
Identifier:2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-8-[2-(tetrahydro-2H-pyran-4-ylamino)pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepin-1-one
4VJ
4VJ
Name:2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-8-(2-{[(1S,3R)-3-hydroxycyclopentyl]amino}pyrimidin-4-yl)-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepin-1-one
Formula:C25 H28 Cl N5 O3
SMILES:O=C4N(CCCn3cc(c2nc(NC1CCC(C1)O)ncc2)cc34)C(CO)c5cc(ccc5)Cl
InChi:InChI=1S/C25H28ClN5O3/c26-18-4-1-3-16(11-18)23(15-32)31-10-2-9-30-14-17(12-22(30)24(31)34)21-7-8-27-25(29-21)28-19-5-6-20(33)13-19/h1,3-4,7-8,11-12,14,19-20,23,32-33H,2,5-6,9-10,13,15H2,(H,27,28,29)/t19-,20+,23+/m0/s1
Definition date:2015-06-05
Last modified:2015-09-04
Release date:2015-09-09
Identifier:2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-8-(2-{[(1S,3R)-3-hydroxycyclopentyl]amino}pyrimidin-4-yl)-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepin-1-one
4VV
4VV
Name:(Z,Z)-[heptane-1,7-diylbis(1H-imidazol-1-yl-2-ylidene)]bis(N-hydroxymethanamine)
Formula:C15 H26 N6 O2
SMILES:C(CCCCCCN1CC=NC1=[C@H]NO)N2CC=NC2=C/NO
InChi:InChI=1S/C15H26N6O2/c22-18-12-14-16-6-10-20(14)8-4-2-1-3-5-9-21-11-7-17-15(21)13-19-23/h6-7,12-13,18-19,22-23H,1-5,8-11H2/b14-12+,15-13+
Definition date:2015-06-08
Last modified:2015-09-04
Release date:2015-09-09
Identifier:(Z,Z)-[heptane-1,7-diylbis(1H-imidazol-1-yl-2-ylidene)]bis(N-hydroxymethanamine)
4ZW
4ZW
Name:2-oxidanylidene-N-piperidin-4-yl-1,3-dihydroindole-5-carboxamide
Formula:C14 H17 N3 O2
SMILES:O=C1Cc2cc(ccc2N1)C(=O)NC3CCNCC3
InChi:InChI=1S/C14H17N3O2/c18-13-8-10-7-9(1-2-12(10)17-13)14(19)16-11-3-5-15-6-4-11/h1-2,7,11,15H,3-6,8H2,(H,16,19)(H,17,18)
Definition date:2015-07-02
Last modified:2015-09-04
Release date:2015-09-09
Identifier:2-oxidanylidene-N-piperidin-4-yl-1,3-dihydroindole-5-carboxamide
4ZX
4ZX
Name:6-chloranyl-2-oxidanylidene-N-[(1S,5R)-8-[4-[(phenylmethyl)amino]piperidin-1-yl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-1,3-dihydroindole-5-carboxamide
Formula:C28 H34 Cl N5 O4 S
SMILES:Clc1cc2NC(=O)Cc2cc1C(=O)N[CH]3C[CH]4CC[CH](C3)N4[S](=O)(=O)N5CC[CH](CC5)NCc6ccccc6
InChi:InChI=1S/C28H34ClN5O4S/c29-25-16-26-19(13-27(35)32-26)12-24(25)28(36)31-21-14-22-6-7-23(15-21)34(22)39(37,38)33-10-8-20(9-11-33)30-17-18-4-2-1-3-5-18/h1-5,12,16,20-23,30H,6-11,13-15,17H2,(H,31,36)(H,32,35)/t21-,22+,23-
Definition date:2015-07-02
Last modified:2015-09-04
Release date:2015-09-09
Identifier:6-chloranyl-2-oxidanylidene-N-[(1S,5R)-8-[4-[(phenylmethyl)amino]piperidin-1-yl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-1,3-dihydroindole-5-carboxamide
52O
52O
Name:pivalyl-coenzyme A
Formula:C26 H44 N7 O17 P3 S
SMILES:OC3C(n1c2c(nc1)c(N)ncn2)OC(COP(OP(OCC(C)(C(O)C(NCCC(NCCSC(C(C)(C)C)=O)=O)=O)C)(=O)O)(O)=O)C3OP(O)(=O)O
InChi:InChI=1S/C26H44N7O17P3S/c1-25(2,3)24(38)54-9-8-28-15(34)6-7-29-22(37)19(36)26(4,5)11-47-53(44,45)50-52(42,43)46-10-14-18(49-51(39,40)41)17(35)23(48-14)33-13-32-16-20(27)30-12-31-21(16)33/h12-14,17-19,23,35-36H,6-11H2,1-5H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t14-,17-,18-,19+,23-/m1/s1
Definition date:2015-07-16
Last modified:2015-09-04
Release date:2015-09-09
Identifier:S-{(3S,5S,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} 2,2-dimethylpropanethioate (non-preferred name)
52Q
52Q
Name:(1R,2S,4R,5R,6R)-2-amino-4-(1H-1,2,4-triazol-3-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid
Formula:C10 H12 N4 O4 S
SMILES:C12C(C1C(CC2Sc3nncn3)(C(O)=O)N)C(O)=O
InChi:InChI=1S/C10H12N4O4S/c11-10(8(17)18)1-3(19-9-12-2-13-14-9)4-5(6(4)10)7(15)16/h2-6H,1,11H2,(H,15,16)(H,17,18)(H,12,13,14)/t3-,4+,5+,6+,10+/m1/s1
Definition date:2015-07-17
Last modified:2015-09-04
Release date:2015-09-09
Identifier:(1R,2S,4R,5R,6R)-2-amino-4-(1H-1,2,4-triazol-3-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid
53B
53B
Name:6-hydroxypyridine-2-carboxylic acid
Formula:C6 H5 N O3
SMILES:c1cc(nc(c1)C(=O)O)O
InChi:InChI=1S/C6H5NO3/c8-5-3-1-2-4(7-5)6(9)10/h1-3H,(H,7,8)(H,9,10)
Definition date:2015-07-21
Last modified:2015-09-04
Release date:2015-09-09
Identifier:6-hydroxypyridine-2-carboxylic acid
53C
53C
Name:1-(3-hydroxyphenyl)ethanone
Formula:C8 H8 O2
SMILES:CC(=O)c1cc(ccc1)O
InChi:InChI=1S/C8H8O2/c1-6(9)7-3-2-4-8(10)5-7/h2-5,10H,1H3
Definition date:2015-07-21
Last modified:2015-09-04
Release date:2015-09-09
Identifier:1-(3-hydroxyphenyl)ethanone
53E
53E
Name:2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
Formula:C9 H8 O4
SMILES:C1Oc2c(OC1)c(C(O)=O)ccc2
InChi:InChI=1S/C9H8O4/c10-9(11)6-2-1-3-7-8(6)13-5-4-12-7/h1-3H,4-5H2,(H,10,11)
Definition date:2015-07-21
Last modified:2015-09-04
Release date:2015-09-09
Identifier:2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
53G
53G
Name:N,N-dimethylquinoxaline-6-carboxamide
Formula:C11 H11 N3 O
SMILES:n1ccnc2ccc(cc12)C(=O)N(C)C
InChi:InChI=1S/C11H11N3O/c1-14(2)11(15)8-3-4-9-10(7-8)13-6-5-12-9/h3-7H,1-2H3
Definition date:2015-07-21
Last modified:2015-09-04
Release date:2015-09-09
Identifier:N,N-dimethylquinoxaline-6-carboxamide
BYD
BYD
Name:N,N'-dihydroxybenzene-1,4-dicarboxamide
Formula:C8 H8 N2 O4
SMILES:c1cc(ccc1C(NO)=O)C(NO)=O
InChi:InChI=1S/C8H8N2O4/c11-7(9-13)5-1-2-6(4-3-5)8(12)10-14/h1-4,13-14H,(H,9,11)(H,10,12)
Definition date:2015-07-17
Last modified:2015-09-04
Release date:2015-09-09
Identifier:N,N'-dihydroxybenzene-1,4-dicarboxamide
3MJ
3MJ
Name:1-(3,4,5-trihydroxyphenyl)dodecan-1-one
Formula:C18 H28 O4
SMILES:O=C(c1cc(O)c(O)c(O)c1)CCCCCCCCCCC
InChi:InChI=1S/C18H28O4/c1-2-3-4-5-6-7-8-9-10-11-15(19)14-12-16(20)18(22)17(21)13-14/h12-13,20-22H,2-11H2,1H3
Definition date:2014-09-24
Last modified:2015-09-04
Release date:2015-09-09
Identifier:1-(3,4,5-trihydroxyphenyl)dodecan-1-one

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