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BX4
BX4
Name:3'-aminobiphenyl-4-sulfonamide
Formula:C12 H12 N2 O2 S
SMILES:S(=O)(N)(=O)c1ccc(cc1)c2cccc(c2)N
InChi:InChI=1S/C12H12N2O2S/c13-11-3-1-2-10(8-11)9-4-6-12(7-5-9)17(14,15)16/h1-8H,13H2,(H2,14,15,16)
Definition date:2015-10-01
Last modified:2016-01-15
Release date:2016-01-20
Identifier:3'-aminobiphenyl-4-sulfonamide
E6U
E6U
Name:N-[(1S)-1-benzyl-2-(3-guanidinopropylamino)-2-oxo-ethyl]-4-hydroxy-2-oxo-1H-quinoline-6-carboxamide
Formula:C23 H26 N6 O4
SMILES:O=C(NCCCNC(=[N@H])N)C(NC(=O)c2ccc1c(C(O)=CC(=O)N1)c2)Cc3ccccc3
InChi:InChI=1S/C23H26N6O4/c24-23(25)27-10-4-9-26-22(33)18(11-14-5-2-1-3-6-14)29-21(32)15-7-8-17-16(12-15)19(30)13-20(31)28-17/h1-3,5-8,12-13,18H,4,9-11H2,(H,26,33)(H,29,32)(H4,24,25,27)(H2,28,30,31)/t18-/m0/s1
Definition date:2014-11-24
Last modified:2016-01-15
Release date:2016-01-20
Identifier:N-{(2S)-1-[(3-carbamimidamidopropyl)amino]-1-oxo-3-phenylpropan-2-yl}-4-hydroxy-2-oxo-1,2-dihydroquinoline-6-carboxamide
G51
G51
Name:(5R,7S)-N-(1,3-benzodioxol-5-ylmethyl)-5-(4-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
Formula:C24 H23 F3 N4 O3
SMILES:O=C(c1c2n(nc1)C(CC(N2)c3ccc(cc3)CC)C(F)(F)F)NCc4cc5c(cc4)OCO5
InChi:InChI=1S/C24H23F3N4O3/c1-2-14-3-6-16(7-4-14)18-10-21(24(25,26)27)31-22(30-18)17(12-29-31)23(32)28-11-15-5-8-19-20(9-15)34-13-33-19/h3-9,12,18,21,30H,2,10-11,13H2,1H3,(H,28,32)/t18-,21+/m1/s1
Definition date:2015-09-20
Last modified:2016-01-15
Release date:2016-01-20
Identifier:(5R,7S)-N-(1,3-benzodioxol-5-ylmethyl)-5-(4-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
G59
G59
Name:(5R,7R)-5-(4-ethylphenyl)-N-(4-fluorobenzyl)-7-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
Formula:C23 H25 F N4 O
SMILES:O=C(c3c1n(C(CC(N1)c2ccc(cc2)CC)C)nc3)NCc4ccc(cc4)F
InChi:InChI=1S/C23H25FN4O/c1-3-16-4-8-18(9-5-16)21-12-15(2)28-22(27-21)20(14-26-28)23(29)25-13-17-6-10-19(24)11-7-17/h4-11,14-15,21,27H,3,12-13H2,1-2H3,(H,25,29)/t15-,21-/m1/s1
Definition date:2015-09-20
Last modified:2016-01-15
Release date:2016-01-20
Identifier:(5R,7R)-5-(4-ethylphenyl)-N-(4-fluorobenzyl)-7-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
G7A
G7A
Name:(5R,7S)-5-(4-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid
Formula:C16 H16 F3 N3 O2
SMILES:O=C(O)c1cnn3c1NC(c2ccc(CC)cc2)CC3C(F)(F)F
InChi:InChI=1S/C16H16F3N3O2/c1-2-9-3-5-10(6-4-9)12-7-13(16(17,18)19)22-14(21-12)11(8-20-22)15(23)24/h3-6,8,12-13,21H,2,7H2,1H3,(H,23,24)/t12-,13+/m1/s1
Definition date:2015-09-20
Last modified:2016-01-15
Release date:2016-01-20
Identifier:(5R,7S)-5-(4-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid
HHD
HHD
Name:(3S)-3-HYDROXYHEPTANEDIOIC ACID
Formula:C7 H12 O5
SMILES:O=C(O)CC(O)CCCC(=O)O
InChi:InChI=1S/C7H12O5/c8-5(4-7(11)12)2-1-3-6(9)10/h5,8H,1-4H2,(H,9,10)(H,11,12)/t5-/m0/s1
Definition date:2014-10-22
Last modified:2016-01-15
Release date:2016-01-20
Identifier:(3S)-3-hydroxyheptanedioic acid
4EG
4EG
Name:methyl (2Z)-3-cyano-3-phenylprop-2-enoate
Formula:C11 H9 N O2
SMILES:COC(=O)[C@H]=C(C#N)c1ccccc1
InChi:InChI=1S/C11H9NO2/c1-14-11(13)7-10(8-12)9-5-3-2-4-6-9/h2-7H,1H3/b10-7+
Definition date:2015-03-09
Last modified:2016-01-15
Release date:2016-01-20
Identifier:methyl (2Z)-3-cyano-3-phenylprop-2-enoate
IXA
IXA
Name:N-[(2S)-1-({4-[(diaminomethylidene)amino]butyl}amino)-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-2-oxo-1,2-dihydroquinoline-6-carboxamide
Formula:C24 H28 N6 O4
SMILES:O=C(NCCCC/N=C(N)N)C(NC(=O)c2ccc1c(C(O)=CC(=O)N1)c2)Cc3ccccc3
InChi:InChI=1S/C24H28N6O4/c25-24(26)28-11-5-4-10-27-23(34)19(12-15-6-2-1-3-7-15)30-22(33)16-8-9-18-17(13-16)20(31)14-21(32)29-18/h1-3,6-9,13-14,19H,4-5,10-12H2,(H,27,34)(H,30,33)(H4,25,26,28)(H2,29,31,32)/t19-/m0/s1
Definition date:2014-11-24
Last modified:2016-01-15
Release date:2016-01-20
Identifier:N-[(2S)-1-({4-[(diaminomethylidene)amino]butyl}amino)-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-2-oxo-1,2-dihydroquinoline-6-carboxamide
J1J
J1J
Name:N-[(2S)-1-({5-[(diaminomethylidene)amino]pentyl}amino)-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-2-oxo-1,2-dihydroquinoline-6-carboxamide
Formula:C25 H30 N6 O4
SMILES:O=C(NCCCCC/N=C(N)N)C(NC(=O)c2ccc1c(C(O)=CC(=O)N1)c2)Cc3ccccc3
InChi:InChI=1S/C25H30N6O4/c26-25(27)29-12-6-2-5-11-28-24(35)20(13-16-7-3-1-4-8-16)31-23(34)17-9-10-19-18(14-17)21(32)15-22(33)30-19/h1,3-4,7-10,14-15,20H,2,5-6,11-13H2,(H,28,35)(H,31,34)(H4,26,27,29)(H2,30,32,33)/t20-/m0/s1
Definition date:2014-11-20
Last modified:2016-01-15
Release date:2016-01-20
Identifier:N-[(2S)-1-({5-[(diaminomethylidene)amino]pentyl}amino)-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-2-oxo-1,2-dihydroquinoline-6-carboxamide
URY
URY
Name:3-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propanoic acid
Formula:C22 H23 N5 O2
SMILES:C(O)(=O)CCNc3nc(nc(N2CCc1ccccc1CC2)c3)c4ncccc4
InChi:InChI=1S/C22H23N5O2/c28-21(29)8-12-24-19-15-20(26-22(25-19)18-7-3-4-11-23-18)27-13-9-16-5-1-2-6-17(16)10-14-27/h1-7,11,15H,8-10,12-14H2,(H,28,29)(H,24,25,26)
Definition date:2015-12-04
Last modified:2016-01-12
Release date:2016-01-13
Identifier:N-[2-(pyridin-2-yl)-6-(1,2,4,5-tetrahydro-3H-3-benzazepin-3-yl)pyrimidin-4-yl]-beta-alanine
VAO
VAO
Name:2-(5-cyano-2-oxidanyl-phenyl)pyridine-4-carboxylic acid
Formula:C13 H8 N2 O3
SMILES:OC(=O)c1ccnc(c1)c2cc(ccc2O)C#N
InChi:InChI=1S/C13H8N2O3/c14-7-8-1-2-12(16)10(5-8)11-6-9(13(17)18)3-4-15-11/h1-6,16H,(H,17,18)
Definition date:2015-07-09
Last modified:2016-01-08
Release date:2016-01-13
Identifier:2-(5-cyano-2-oxidanyl-phenyl)pyridine-4-carboxylic acid
KCH
KCH
Name:2-(5-azanyl-2-oxidanyl-phenyl)pyridine-4-carboxylic acid
Formula:C12 H10 N2 O3
SMILES:Nc1ccc(O)c(c1)c2cc(ccn2)C(O)=O
InChi:InChI=1S/C12H10N2O3/c13-8-1-2-11(15)9(6-8)10-5-7(12(16)17)3-4-14-10/h1-6,15H,13H2,(H,16,17)
Definition date:2015-07-09
Last modified:2016-01-08
Release date:2016-01-13
Identifier:2-(5-azanyl-2-oxidanyl-phenyl)pyridine-4-carboxylic acid
5U3
5U3
Name:3-azanyl-5-[(2~{S})-3-methylbutan-2-yl]-7-[1-methyl-5-(2-oxidanylpropan-2-yl)pyrazol-3-yl]-1~{H}-pyrazolo[4,3-c]pyridin-4-one
Formula:C18 H26 N6 O2
SMILES:CC(C)[CH](C)N1C=C(c2cc(n(C)n2)C(C)(C)O)c3[nH]nc(N)c3C1=O
InChi:InChI=1S/C18H26N6O2/c1-9(2)10(3)24-8-11(15-14(17(24)25)16(19)21-20-15)12-7-13(18(4,5)26)23(6)22-12/h7-10,26H,1-6H3,(H3,19,20,21)/t10-/m0/s1
Definition date:2015-12-02
Last modified:2016-01-08
Release date:2016-01-13
Identifier:3-azanyl-5-[(2~{S})-3-methylbutan-2-yl]-7-[1-methyl-5-(2-oxidanylpropan-2-yl)pyrazol-3-yl]-1~{H}-pyrazolo[4,3-c]pyridin-4-one
5U4
5U4
Name:3-azanyl-5-(2-methylphenyl)-7-(1-methylpyrazol-3-yl)-1~{H}-pyrazolo[4,3-c]pyridin-4-one
Formula:C17 H16 N6 O
SMILES:Cn1ccc(n1)C2=CN(C(=O)c3c(N)n[nH]c23)c4ccccc4C
InChi:InChI=1S/C17H16N6O/c1-10-5-3-4-6-13(10)23-9-11(12-7-8-22(2)21-12)15-14(17(23)24)16(18)20-19-15/h3-9H,1-2H3,(H3,18,19,20)
Definition date:2015-12-02
Last modified:2016-01-08
Release date:2016-01-13
Identifier:3-azanyl-5-(2-methylphenyl)-7-(1-methylpyrazol-3-yl)-1~{H}-pyrazolo[4,3-c]pyridin-4-one
5UT
5UT
Name:1-[3-[4-[2-[[4-chloranyl-5-(1-methylcyclopropyl)-2-oxidanyl-phenyl]amino]ethanoyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one
Formula:C22 H29 Cl N4 O3
SMILES:CC1(CC1)c2cc(NCC(=O)N3CCN(CC3)C4CN(C4)C(=O)C=C)c(O)cc2Cl
InChi:InChI=1S/C22H29ClN4O3/c1-3-20(29)27-13-15(14-27)25-6-8-26(9-7-25)21(30)12-24-18-10-16(22(2)4-5-22)17(23)11-19(18)28/h3,10-11,15,24,28H,1,4-9,12-14H2,2H3
Definition date:2015-12-03
Last modified:2016-01-08
Release date:2016-01-13
Identifier:1-[3-[4-[2-[[4-chloranyl-5-(1-methylcyclopropyl)-2-oxidanyl-phenyl]amino]ethanoyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one
Y80
Y80
Name:4-[(2E)-3-(4-methoxyphenyl)-2-phenylprop-2-enoyl]-3,4-dihydroquinoxalin-2(1H)-one
Formula:C24 H20 N2 O3
SMILES:O=C1CN(c2c(N1)cccc2)C(=O)C(c3ccccc3)=[C@H]c4ccc(cc4)OC
InChi:InChI=1S/C24H20N2O3/c1-29-19-13-11-17(12-14-19)15-20(18-7-3-2-4-8-18)24(28)26-16-23(27)25-21-9-5-6-10-22(21)26/h2-15H,16H2,1H3,(H,25,27)/b20-15+
Definition date:2015-03-10
Last modified:2016-01-08
Release date:2016-01-13
Identifier:4-[(2E)-3-(4-methoxyphenyl)-2-phenylprop-2-enoyl]-3,4-dihydroquinoxalin-2(1H)-one
Y81
Y81
Name:4-[(5-phenylpyridin-3-yl)carbonyl]-3,4-dihydroquinoxalin-2(1H)-one
Formula:C20 H15 N3 O2
SMILES:O=C(N1CC(Nc2c1cccc2)=O)c3cncc(c3)c4ccccc4
InChi:InChI=1S/C20H15N3O2/c24-19-13-23(18-9-5-4-8-17(18)22-19)20(25)16-10-15(11-21-12-16)14-6-2-1-3-7-14/h1-12H,13H2,(H,22,24)
Definition date:2015-03-10
Last modified:2016-01-08
Release date:2016-01-13
Identifier:4-[(5-phenylpyridin-3-yl)carbonyl]-3,4-dihydroquinoxalin-2(1H)-one
5WS
5WS
Name:~{N}-(1,4-dimethyl-2-oxidanylidene-quinolin-7-yl)methanesulfonamide
Formula:C12 H14 N2 O3 S
SMILES:CN1C(=O)C=C(C)c2ccc(N[S](C)(=O)=O)cc12
InChi:InChI=1S/C12H14N2O3S/c1-8-6-12(15)14(2)11-7-9(4-5-10(8)11)13-18(3,16)17/h4-7,13H,1-3H3
Definition date:2015-12-17
Last modified:2016-01-08
Release date:2016-01-13
Identifier:~{N}-(1,4-dimethyl-2-oxidanylidene-quinolin-7-yl)methanesulfonamide
5WT
5WT
Name:~{N}-(1,4-dimethyl-2-oxidanylidene-quinolin-7-yl)ethanamide
Formula:C13 H14 N2 O2
SMILES:CN1C(=O)C=C(C)c2ccc(NC(C)=O)cc12
InChi:InChI=1S/C13H14N2O2/c1-8-6-13(17)15(3)12-7-10(14-9(2)16)4-5-11(8)12/h4-7H,1-3H3,(H,14,16)
Definition date:2015-12-17
Last modified:2016-01-08
Release date:2016-01-13
Identifier:~{N}-(1,4-dimethyl-2-oxidanylidene-quinolin-7-yl)ethanamide
5WU
5WU
Name:1-(2-hydroxyethyl)-3-methyl-6,7-dihydro-5~{H}-indazol-4-one
Formula:C10 H14 N2 O2
SMILES:Cc1nn(CCO)c2CCCC(=O)c12
InChi:InChI=1S/C10H14N2O2/c1-7-10-8(3-2-4-9(10)14)12(11-7)5-6-13/h13H,2-6H2,1H3
Definition date:2015-12-17
Last modified:2016-01-08
Release date:2016-01-13
Identifier:1-(2-hydroxyethyl)-3-methyl-6,7-dihydro-5~{H}-indazol-4-one
5WV
5WV
Name:2-methyl-3~{H}-isoindol-1-one
Formula:C9 H9 N O
SMILES:CN1Cc2ccccc2C1=O
InChi:InChI=1S/C9H9NO/c1-10-6-7-4-2-3-5-8(7)9(10)11/h2-5H,6H2,1H3
Definition date:2015-12-17
Last modified:2016-01-08
Release date:2016-01-13
Identifier:2-methyl-3~{H}-isoindol-1-one
5WX
5WX
Name:4-methoxy-1,2-benzoxazol-3-amine
Formula:C8 H8 N2 O2
SMILES:COc1cccc2onc(N)c12
InChi:InChI=1S/C8H8N2O2/c1-11-5-3-2-4-6-7(5)8(9)10-12-6/h2-4H,1H3,(H2,9,10)
Definition date:2015-12-17
Last modified:2016-01-08
Release date:2016-01-13
Identifier:4-methoxy-1,2-benzoxazol-3-amine
5WY
5WY
Name:2,3-dihydro-1,4-benzodioxine-5-carboxamide
Formula:C9 H9 N O3
SMILES:NC(=O)c1cccc2OCCOc12
InChi:InChI=1S/C9H9NO3/c10-9(11)6-2-1-3-7-8(6)13-5-4-12-7/h1-3H,4-5H2,(H2,10,11)
Definition date:2015-12-17
Last modified:2016-01-08
Release date:2016-01-13
Identifier:2,3-dihydro-1,4-benzodioxine-5-carboxamide
5WZ
5WZ
Name:(4-azanylpiperidin-1-yl)-cyclopropyl-methanone
Formula:C9 H16 N2 O
SMILES:NC1CCN(CC1)C(=O)C2CC2
InChi:InChI=1S/C9H16N2O/c10-8-3-5-11(6-4-8)9(12)7-1-2-7/h7-8H,1-6,10H2
Definition date:2015-12-17
Last modified:2016-01-08
Release date:2016-01-13
Identifier:(4-azanylpiperidin-1-yl)-cyclopropyl-methanone
5X0
5X0
Name:~{N}-methyl-2-(oxan-4-yloxy)-5-(2-oxidanylidene-2-phenylazanyl-ethoxy)benzamide
Formula:C21 H24 N2 O5
SMILES:CNC(=O)c1cc(OCC(=O)Nc2ccccc2)ccc1OC3CCOCC3
InChi:InChI=1S/C21H24N2O5/c1-22-21(25)18-13-17(7-8-19(18)28-16-9-11-26-12-10-16)27-14-20(24)23-15-5-3-2-4-6-15/h2-8,13,16H,9-12,14H2,1H3,(H,22,25)(H,23,24)
Definition date:2015-12-17
Last modified:2016-01-08
Release date:2016-01-13
Identifier:~{N}-methyl-2-(oxan-4-yloxy)-5-(2-oxidanylidene-2-phenylazanyl-ethoxy)benzamide

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