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BKI
BKI
Name:5-(4-bromophenyl)-7-phenyl-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one
Formula:C18 H12 Br N3 O
SMILES:Brc4ccc(c1cn(c2N=CNC(=O)c12)c3ccccc3)cc4
InChi:InChI=1S/C18H12BrN3O/c19-13-8-6-12(7-9-13)15-10-22(14-4-2-1-3-5-14)17-16(15)18(23)21-11-20-17/h1-11H,(H,20,21,23)
Definition date:2014-10-30
Last modified:2016-01-15
Release date:2016-01-20
Identifier:5-(4-bromophenyl)-7-phenyl-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one
BKS
BKS
Name:5-(4-chlorophenyl)-7-phenyl-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one
Formula:C18 H12 Cl N3 O
SMILES:Clc4ccc(c1cn(c2N=CNC(=O)c12)c3ccccc3)cc4
InChi:InChI=1S/C18H12ClN3O/c19-13-8-6-12(7-9-13)15-10-22(14-4-2-1-3-5-14)17-16(15)18(23)21-11-20-17/h1-11H,(H,20,21,23)
Definition date:2014-10-30
Last modified:2016-01-15
Release date:2016-01-20
Identifier:5-(4-chlorophenyl)-7-phenyl-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one
BKV
BKV
Name:7-(4-bromophenyl)-5-phenyl-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one
Formula:C18 H12 Br N3 O
SMILES:Brc1ccc(cc1)n3cc(c2C(=O)NC=Nc23)c4ccccc4
InChi:InChI=1S/C18H12BrN3O/c19-13-6-8-14(9-7-13)22-10-15(12-4-2-1-3-5-12)16-17(22)20-11-21-18(16)23/h1-11H,(H,20,21,23)
Definition date:2014-10-30
Last modified:2016-01-15
Release date:2016-01-20
Identifier:7-(4-bromophenyl)-5-phenyl-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one
BQR
BQR
Name:N~2~-[7-(3,4-dimethoxyphenyl)quinoxalin-2-yl]-N-methylglycinamide
Formula:C19 H20 N4 O3
SMILES:N(c3nc2cc(c1cc(c(OC)cc1)OC)ccc2nc3)CC(=O)NC
InChi:InChI=1S/C19H20N4O3/c1-20-19(24)11-22-18-10-21-14-6-4-12(8-15(14)23-18)13-5-7-16(25-2)17(9-13)26-3/h4-10H,11H2,1-3H3,(H,20,24)(H,22,23)
Definition date:2015-06-19
Last modified:2016-01-15
Release date:2016-01-20
Identifier:N~2~-[7-(3,4-dimethoxyphenyl)quinoxalin-2-yl]-N-methylglycinamide
PZ5
PZ5
Name:5-hept-6-ynyl-6-phenyl-phenanthridin-5-ium-3,8-diamine
Formula:C26 H26 N3
SMILES:Nc1ccc2c3ccc(N)cc3[n+](CCCCCC#C)c(c4ccccc4)c2c1
InChi:InChI=1S/C26H25N3/c1-2-3-4-5-9-16-29-25-18-21(28)13-15-23(25)22-14-12-20(27)17-24(22)26(29)19-10-7-6-8-11-19/h1,6-8,10-15,17-18,28H,3-5,9,16,27H2/p+1
Definition date:2015-10-29
Last modified:2016-01-15
Release date:2016-01-20
Identifier:5-hept-6-ynyl-6-phenyl-phenanthridin-5-ium-3,8-diamine
B7I
B7I
Name:2,2'-[heptane-1,7-diylbis(oxybenzene-4,1-diyl)]bis(1H-imidazole)
Formula:C25 H28 N4 O2
SMILES:c1cc(ccc1c2nccn2)OCCCCCCCOc3ccc(cc3)c4nccn4
InChi:InChI=1S/C25H28N4O2/c1(2-4-18-30-22-10-6-20(7-11-22)24-26-14-15-27-24)3-5-19-31-23-12-8-21(9-13-23)25-28-16-17-29-25/h6-17H,1-5,18-19H2,(H,26,27)(H,28,29)
Definition date:2015-09-07
Last modified:2016-01-15
Release date:2016-01-20
Identifier:2,2'-[heptane-1,7-diylbis(oxybenzene-4,1-diyl)]bis(1H-imidazole)
BC5
BC5
Name:4'-aminobiphenyl-4-sulfonamide
Formula:C12 H12 N2 O2 S
SMILES:S(=O)(N)(=O)c1ccc(cc1)c2ccc(cc2)N
InChi:InChI=1S/C12H12N2O2S/c13-11-5-1-9(2-6-11)10-3-7-12(8-4-10)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:4'-aminobiphenyl-4-sulfonamide
3RT
3RT
Name:N~3~-(tetrahydro-2H-pyran-4-yl)-N~6~-[5-(tetrahydro-2H-pyran-4-ylmethyl)[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-indazole-3,6-diamine
Formula:C24 H29 N7 O2
SMILES:n6c(NC1CCOCC1)c5ccc(Nc2nc3cccc(n3n2)CC4CCOCC4)cc5n6
InChi:InChI=1S/C24H29N7O2/c1-2-19(14-16-6-10-32-11-7-16)31-22(3-1)27-24(30-31)26-18-4-5-20-21(15-18)28-29-23(20)25-17-8-12-33-13-9-17/h1-5,15-17H,6-14H2,(H,26,30)(H2,25,28,29)
Definition date:2014-10-15
Last modified:2016-01-15
Release date:2016-01-20
Identifier:N~3~-(tetrahydro-2H-pyran-4-yl)-N~6~-[5-(tetrahydro-2H-pyran-4-ylmethyl)[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-indazole-3,6-diamine
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
5TZ
5TZ
Name:2-(2-azanyl-1,3-thiazol-4-yl)pyridine-4-carboxylic acid
Formula:C9 H7 N3 O2 S
SMILES:Nc1scc(n1)c2cc(ccn2)C(O)=O
InChi:InChI=1S/C9H7N3O2S/c10-9-12-7(4-15-9)6-3-5(8(13)14)1-2-11-6/h1-4H,(H2,10,12)(H,13,14)
Definition date:2015-12-02
Last modified:2016-01-15
Release date:2016-01-20
Identifier:2-(2-azanyl-1,3-thiazol-4-yl)pyridine-4-carboxylic acid
5U8
5U8
Name:8-[4-[2-[(4-fluorophenyl)methyl-methyl-amino]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one
Formula:C20 H19 F N6 O
SMILES:CN(CCc1cnn(c1)c2nccc3C(=O)NC=Nc23)Cc4ccc(F)cc4
InChi:InChI=1S/C20H19FN6O/c1-26(11-14-2-4-16(21)5-3-14)9-7-15-10-25-27(12-15)19-18-17(6-8-22-19)20(28)24-13-23-18/h2-6,8,10,12-13H,7,9,11H2,1H3,(H,23,24,28)
Definition date:2015-12-02
Last modified:2016-01-15
Release date:2016-01-20
Identifier:8-[4-[2-[(4-fluorophenyl)methyl-methyl-amino]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one
5UB
5UB
Name:8-(1,3-thiazol-4-yl)-3~{H}-pyrido[3,4-d]pyrimidin-4-one
Formula:C10 H6 N4 O S
SMILES:O=C1NC=Nc2c1ccnc2c3cscn3
InChi:InChI=1S/C10H6N4OS/c15-10-6-1-2-11-9(7-3-16-5-14-7)8(6)12-4-13-10/h1-5H,(H,12,13,15)
Definition date:2015-12-02
Last modified:2016-01-15
Release date:2016-01-20
Identifier:8-(1,3-thiazol-4-yl)-3~{H}-pyrido[3,4-d]pyrimidin-4-one
5UJ
5UJ
Name:8-[4-[2-[4-[3,5-bis(chloranyl)phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one
Formula:C23 H22 Cl2 N6 O
SMILES:Clc1cc(Cl)cc(c1)C2CCN(CC2)CCc3cnn(c3)c4nccc5C(=O)NC=Nc45
InChi:InChI=1S/C23H22Cl2N6O/c24-18-9-17(10-19(25)11-18)16-3-7-30(8-4-16)6-2-15-12-29-31(13-15)22-21-20(1-5-26-22)23(32)28-14-27-21/h1,5,9-14,16H,2-4,6-8H2,(H,27,28,32)
Definition date:2015-12-03
Last modified:2016-01-15
Release date:2016-01-20
Identifier:8-[4-[2-[4-[3,5-bis(chloranyl)phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one
5UL
5UL
Name:8-[4-[2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one
Formula:C24 H25 Cl N6 O
SMILES:Clc1ccc(CC2CCN(CC2)CCc3cnn(c3)c4nccc5C(=O)NC=Nc45)cc1
InChi:InChI=1S/C24H25ClN6O/c25-20-3-1-17(2-4-20)13-18-6-10-30(11-7-18)12-8-19-14-29-31(15-19)23-22-21(5-9-26-23)24(32)28-16-27-22/h1-5,9,14-16,18H,6-8,10-13H2,(H,27,28,32)
Definition date:2015-12-03
Last modified:2016-01-15
Release date:2016-01-20
Identifier:8-[4-[2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one
5UO
5UO
Name:8-[4-[2-[4-(4-chlorophenyl)piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one
Formula:C23 H23 Cl N6 O
SMILES:Clc1ccc(cc1)C2CCN(CC2)CCc3cnn(c3)c4nccc5C(=O)NC=Nc45
InChi:InChI=1S/C23H23ClN6O/c24-19-3-1-17(2-4-19)18-7-11-29(12-8-18)10-6-16-13-28-30(14-16)22-21-20(5-9-25-22)23(31)27-15-26-21/h1-5,9,13-15,18H,6-8,10-12H2,(H,26,27,31)
Definition date:2015-12-03
Last modified:2016-01-15
Release date:2016-01-20
Identifier:8-[4-[2-[4-(4-chlorophenyl)piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one
5UP
5UP
Name:2-(2-azanyl-1,3-thiazol-4-yl)pyridine-4-carboxamide
Formula:C9 H8 N4 O S
SMILES:NC(=O)c1ccnc(c1)c2csc(N)n2
InChi:InChI=1S/C9H8N4OS/c10-8(14)5-1-2-12-6(3-5)7-4-15-9(11)13-7/h1-4H,(H2,10,14)(H2,11,13)
Definition date:2015-12-03
Last modified:2016-01-15
Release date:2016-01-20
Identifier:2-(2-azanyl-1,3-thiazol-4-yl)pyridine-4-carboxamide
5V7
5V7
Name:8-(2-azanyl-1,3-thiazol-4-yl)-3~{H}-pyrido[3,4-d]pyrimidin-4-one
Formula:C10 H7 N5 O S
SMILES:Nc1scc(n1)c2nccc3C(=O)NC=Nc23
InChi:InChI=1S/C10H7N5OS/c11-10-15-6(3-17-10)8-7-5(1-2-12-8)9(16)14-4-13-7/h1-4H,(H2,11,15)(H,13,14,16)
Definition date:2015-12-07
Last modified:2016-01-15
Release date:2016-01-20
Identifier:8-(2-azanyl-1,3-thiazol-4-yl)-3~{H}-pyrido[3,4-d]pyrimidin-4-one
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
5F9
5F9
Name:Arachinoyl-CoA
Formula:C41 H74 N7 O17 P3 S
SMILES:OP(O)(OC1C(OC(C1O)n2c3c(nc2)c(N)ncn3)COP(OP(OCC(C)(C)C(C(NCCC(NCCSC(CCCCCCCCCCCCCCCCCCC)=O)=O)=O)O)(=O)O)(O)=O)=O
InChi:InChI=1S/C41H74N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h28-30,34-36,40,51-52H,4-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/t30-,34-,35-,36-,40-/m1/s1
Definition date:2015-09-18
Last modified:2016-01-15
Release date:2016-01-20
Identifier:S-{(3R,5S,9S)-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} icosanethioate (non-preferred name)
5FF
5FF
Name:(5R,7S)-5-(4-ethylphenyl)-N-(4-methoxybenzyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
Formula:C24 H25 F3 N4 O2
SMILES:C2(c1ccc(CC)cc1)Nc3c(cnn3C(C2)C(F)(F)F)C(=O)NCc4ccc(OC)cc4
InChi:InChI=1S/C24H25F3N4O2/c1-3-15-4-8-17(9-5-15)20-12-21(24(25,26)27)31-22(30-20)19(14-29-31)23(32)28-13-16-6-10-18(33-2)11-7-16/h4-11,14,20-21,30H,3,12-13H2,1-2H3,(H,28,32)/t20-,21+/m1/s1
Definition date:2015-09-18
Last modified:2016-01-15
Release date:2016-01-20
Identifier:(5R,7S)-5-(4-ethylphenyl)-N-(4-methoxybenzyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
5FK
5FK
Name:(5R,7S)-5-(4-ethylphenyl)-N-[(5-fluoropyridin-2-yl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
Formula:C22 H21 F4 N5 O
SMILES:C1(CC(C(F)(F)F)n2c(N1)c(cn2)C(=O)NCc3ncc(cc3)F)c4ccc(cc4)CC
InChi:InChI=1S/C22H21F4N5O/c1-2-13-3-5-14(6-4-13)18-9-19(22(24,25)26)31-20(30-18)17(12-29-31)21(32)28-11-16-8-7-15(23)10-27-16/h3-8,10,12,18-19,30H,2,9,11H2,1H3,(H,28,32)/t18-,19+/m1/s1
Definition date:2015-09-20
Last modified:2016-01-15
Release date:2016-01-20
Identifier:(5R,7S)-5-(4-ethylphenyl)-N-[(5-fluoropyridin-2-yl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
5GR
5GR
Name:N-(5-{3-[(1-benzyl-1H-1,2,3-triazol-4-yl)methoxy]benzyl}-1,3-thiazol-2-yl)-2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetamide
Formula:C28 H27 N7 O2 S2
SMILES:C(C(=O)Nc1ncc(s1)Cc2cc(ccc2)OCc3nnn(c3)Cc4ccccc4)Sc5nc(C)cc(C)n5
InChi:InChI=1S/C28H27N7O2S2/c1-19-11-20(2)31-28(30-19)38-18-26(36)32-27-29-14-25(39-27)13-22-9-6-10-24(12-22)37-17-23-16-35(34-33-23)15-21-7-4-3-5-8-21/h3-12,14,16H,13,15,17-18H2,1-2H3,(H,29,32,36)
Definition date:2015-09-24
Last modified:2016-01-15
Release date:2016-01-20
Identifier:N-(5-{3-[(1-benzyl-1H-1,2,3-triazol-4-yl)methoxy]benzyl}-1,3-thiazol-2-yl)-2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetamide
5NQ
5NQ
Name:3-butyl-8-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-7-ethyl-purine-2,6-dione
Formula:C23 H32 N8 O2 S
SMILES:CCCCN1C(=O)NC(=O)c2n(CC)c(CSc3nn4c(C)c(CCCC)c(C)nc4n3)nc12
InChi:InChI=1S/C23H32N8O2S/c1-6-9-11-16-14(4)24-21-27-22(28-31(21)15(16)5)34-13-17-25-19-18(29(17)8-3)20(32)26-23(33)30(19)12-10-7-2/h6-13H2,1-5H3,(H,26,32,33)
Definition date:2015-10-28
Last modified:2016-01-15
Release date:2016-01-20
Identifier:3-butyl-8-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-7-ethyl-purine-2,6-dione
5NV
5NV
Name:8-[(3-azanyl-1~{H}-1,2,4-triazol-5-yl)sulfanylmethyl]-3-[(4-chlorophenyl)methyl]-7-ethyl-purine-2,6-dione
Formula:C17 H17 Cl N8 O2 S
SMILES:CCn1c(CSc2[nH]nc(N)n2)nc3N(Cc4ccc(Cl)cc4)C(=O)NC(=O)c13
InChi:InChI=1S/C17H17ClN8O2S/c1-2-25-11(8-29-16-22-15(19)23-24-16)20-13-12(25)14(27)21-17(28)26(13)7-9-3-5-10(18)6-4-9/h3-6H,2,7-8H2,1H3,(H,21,27,28)(H3,19,22,23,24)
Definition date:2015-10-28
Last modified:2016-01-15
Release date:2016-01-20
Identifier:8-[(3-azanyl-1~{H}-1,2,4-triazol-5-yl)sulfanylmethyl]-3-[(4-chlorophenyl)methyl]-7-ethyl-purine-2,6-dione
5NZ
5NZ
Name:6-phenyl-5-[5-[3-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]-1,2,3-triazol-4-yl]pentyl]phenanthridin-5-ium-3,8-diamine
Formula:C41 H43 N8
SMILES:Nc1ccc2c3ccc(N)cc3[n+](CCCCCc4cnnn4CCNc5c6CCCCc6nc7ccccc57)c(c8ccccc8)c2c1
InChi:InChI=1S/C41H42N8/c42-29-18-20-32-33-21-19-30(43)26-39(33)48(41(36(32)25-29)28-11-3-1-4-12-28)23-10-2-5-13-31-27-45-47-49(31)24-22-44-40-34-14-6-8-16-37(34)46-38-17-9-7-15-35(38)40/h1,3-4,6,8,11-12,14,16,18-21,25-27,43H,2,5,7,9-10,13,15,17,22-24,42H2,(H,44,46)/p+1
Definition date:2015-10-29
Last modified:2016-01-15
Release date:2016-01-20
Identifier:6-phenyl-5-[5-[3-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]-1,2,3-triazol-4-yl]pentyl]phenanthridin-5-ium-3,8-diamine

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