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56Y
56Y
Name:4-acetyl-N-(3-carbamoylbenzyl)-3-ethyl-N,5-dimethyl-1H-pyrrole-2-carboxamide
Formula:C19 H23 N3 O3
SMILES:CCc1c(C(C)=O)c(C)nc1C(=O)N(Cc2cccc(C(=O)N)c2)C
InChi:InChI=1S/C19H23N3O3/c1-5-15-16(12(3)23)11(2)21-17(15)19(25)22(4)10-13-7-6-8-14(9-13)18(20)24/h6-9,21H,5,10H2,1-4H3,(H2,20,24)
Definition date:2015-08-06
Last modified:2016-01-15
Release date:2016-01-20
Identifier:4-acetyl-N-(3-carbamoylbenzyl)-3-ethyl-N,5-dimethyl-1H-pyrrole-2-carboxamide
579
579
Name:4-acetyl-3-ethyl-N-[4-fluoro-3-(morpholin-4-ylsulfonyl)phenyl]-5-methyl-1H-pyrrole-2-carboxamide
Formula:C20 H24 F N3 O5 S
SMILES:CCc1c(C(C)=O)c(nc1C(Nc2ccc(c(c2)S(N3CCOCC3)(=O)=O)F)=O)C
InChi:InChI=1S/C20H24FN3O5S/c1-4-15-18(13(3)25)12(2)22-19(15)20(26)23-14-5-6-16(21)17(11-14)30(27,28)24-7-9-29-10-8-24/h5-6,11,22H,4,7-10H2,1-3H3,(H,23,26)
Definition date:2015-08-06
Last modified:2016-01-15
Release date:2016-01-20
Identifier:4-acetyl-3-ethyl-N-[4-fluoro-3-(morpholin-4-ylsulfonyl)phenyl]-5-methyl-1H-pyrrole-2-carboxamide
57C
57C
Name:4-acetyl-N-[3-(azepan-1-ylsulfonyl)phenyl]-5-methyl-3-propyl-1H-pyrrole-2-carboxamide
Formula:C23 H31 N3 O4 S
SMILES:c1cc(cc(c1)NC(c2c(c(C(C)=O)c(n2)C)CCC)=O)S(N3CCCCCC3)(=O)=O
InChi:InChI=1S/C23H31N3O4S/c1-4-10-20-21(17(3)27)16(2)24-22(20)23(28)25-18-11-9-12-19(15-18)31(29,30)26-13-7-5-6-8-14-26/h9,11-12,15,24H,4-8,10,13-14H2,1-3H3,(H,25,28)
Definition date:2015-08-06
Last modified:2016-01-15
Release date:2016-01-20
Identifier:4-acetyl-N-[3-(azepan-1-ylsulfonyl)phenyl]-5-methyl-3-propyl-1H-pyrrole-2-carboxamide
57E
57E
Name:1-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)carbonyl]-N-methyl-1H-indole-6-sulfonamide
Formula:C19 H21 N3 O4 S
SMILES:CCc1c(c(nc1C(=O)n3c2cc(S(NC)(=O)=O)ccc2cc3)C)C(=O)C
InChi:InChI=1S/C19H21N3O4S/c1-5-15-17(12(3)23)11(2)21-18(15)19(24)22-9-8-13-6-7-14(10-16(13)22)27(25,26)20-4/h6-10,20-21H,5H2,1-4H3
Definition date:2015-08-06
Last modified:2016-01-15
Release date:2016-01-20
Identifier:1-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)carbonyl]-N-methyl-1H-indole-6-sulfonamide
57F
57F
Name:4-acetyl-N-[5-(diethylsulfamoyl)-2-hydroxy-4-methylphenyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide
Formula:C21 H29 N3 O5 S
SMILES:CCc1c(C(C)=O)c(nc1C(Nc2c(cc(C)c(c2)S(N(CC)CC)(=O)=O)O)=O)C
InChi:InChI=1S/C21H29N3O5S/c1-7-15-19(14(6)25)13(5)22-20(15)21(27)23-16-11-18(12(4)10-17(16)26)30(28,29)24(8-2)9-3/h10-11,22,26H,7-9H2,1-6H3,(H,23,27)
Definition date:2015-08-06
Last modified:2016-01-15
Release date:2016-01-20
Identifier:4-acetyl-N-[5-(diethylsulfamoyl)-2-hydroxy-4-methylphenyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide
57G
57G
Name:N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-3-ethyl-4-(hydroxyacetyl)-5-methyl-1H-pyrrole-2-carboxamide
Formula:C20 H27 N3 O6 S
SMILES:c1(c(ccc(c1)S(N(CC)CC)(=O)=O)O)NC(c2c(CC)c(C(=O)CO)c(n2)C)=O
InChi:InChI=1S/C20H27N3O6S/c1-5-14-18(17(26)11-24)12(4)21-19(14)20(27)22-15-10-13(8-9-16(15)25)30(28,29)23(6-2)7-3/h8-10,21,24-25H,5-7,11H2,1-4H3,(H,22,27)
Definition date:2015-08-06
Last modified:2016-01-15
Release date:2016-01-20
Identifier:N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-3-ethyl-4-(hydroxyacetyl)-5-methyl-1H-pyrrole-2-carboxamide
5CX
5CX
Name:2'-(propan-2-yl)biphenyl-4-sulfonamide
Formula:C15 H17 N O2 S
SMILES:S(=O)(N)(=O)c1ccc(cc1)c2ccccc2C(C)C
InChi:InChI=1S/C15H17NO2S/c1-11(2)14-5-3-4-6-15(14)12-7-9-13(10-8-12)19(16,17)18/h3-11H,1-2H3,(H2,16,17,18)
Definition date:2015-09-07
Last modified:2016-01-15
Release date:2016-01-20
Identifier:2'-(propan-2-yl)biphenyl-4-sulfonamide
5CZ
5CZ
Name:2-[4-(4-carbamimidoylphenoxy)phenyl]-1H-indole-6-carboximidamide
Formula:C22 H19 N5 O
SMILES:c1(ccc(cc1)Oc2ccc(cc2)C(=[N@H])N)c3cc4c(n3)cc(cc4)/C(N)=N
InChi:InChI=1S/C22H19N5O/c23-21(24)14-5-9-18(10-6-14)28-17-7-3-13(4-8-17)19-11-15-1-2-16(22(25)26)12-20(15)27-19/h1-12,27H,(H3,23,24)(H3,25,26)
Definition date:2015-09-07
Last modified:2016-01-15
Release date:2016-01-20
Identifier:2-[4-(4-carbamimidoylphenoxy)phenyl]-1H-indole-6-carboximidamide
5D0
5D0
Name:2,2'-[pentane-1,5-diylbis(oxybenzene-4,1-diyl)]di-1,4,5,6-tetrahydropyrimidine
Formula:C25 H32 N4 O2
SMILES:C(Oc2ccc(C=1NCCCN=1)cc2)CCCCOc3ccc(cc3)C4=NCCCN4
InChi:InChI=1S/C25H32N4O2/c1(2-18-30-22-10-6-20(7-11-22)24-26-14-4-15-27-24)3-19-31-23-12-8-21(9-13-23)25-28-16-5-17-29-25/h6-13H,1-5,14-19H2,(H,26,27)(H,28,29)
Definition date:2015-09-07
Last modified:2016-01-15
Release date:2016-01-20
Identifier:2,2'-[pentane-1,5-diylbis(oxybenzene-4,1-diyl)]di-1,4,5,6-tetrahydropyrimidine
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
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
531
531
Name:1-[(3S)-1-benzylpiperidin-3-yl]ethanone
Formula:C14 H19 N O
SMILES:C(c1ccccc1)N2CC(C(=O)C)CCC2
InChi:InChI=1S/C14H19NO/c1-12(16)14-8-5-9-15(11-14)10-13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-11H2,1H3/t14-/m0/s1
Definition date:2015-07-21
Last modified:2016-01-15
Release date:2016-01-20
Identifier:1-[(3S)-1-benzylpiperidin-3-yl]ethanone
536
536
Name:1-benzyl-1,4,5,6-tetrahydropyridine-3-carboxamide
Formula:C13 H16 N2 O
SMILES:C(N1C=C(CCC1)C(=O)N)c2ccccc2
InChi:InChI=1S/C13H16N2O/c14-13(16)12-7-4-8-15(10-12)9-11-5-2-1-3-6-11/h1-3,5-6,10H,4,7-9H2,(H2,14,16)
Definition date:2015-07-21
Last modified:2016-01-15
Release date:2016-01-20
Identifier:1-benzyl-1,4,5,6-tetrahydropyridine-3-carboxamide
602
602
Name:[[(3~{R},6~{S})-6-[(azetidin-3-ylcarbonylamino)carbamoyl]-1-methanoyl-piperidin-3-yl]amino] hydrogen sulfate
Formula:C11 H19 N5 O7 S
SMILES:O[S](=O)(=O)ON[CH]1CC[CH](N(C1)C=O)C(=O)NNC(=O)C2CNC2
InChi:InChI=1S/C11H19N5O7S/c17-6-16-5-8(15-23-24(20,21)22)1-2-9(16)11(19)14-13-10(18)7-3-12-4-7/h6-9,12,15H,1-5H2,(H,13,18)(H,14,19)(H,20,21,22)/t8-,9+/m1/s1
Definition date:2015-12-14
Last modified:2016-01-15
Release date:2016-01-20
Identifier:[[(3~{R},6~{S})-6-[(azetidin-3-ylcarbonylamino)carbamoyl]-1-methanoyl-piperidin-3-yl]amino] hydrogen sulfate
PN7
PN7
Name:N~3~-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-(2-sulfanylethyl)-beta-alaninamide
Formula:C11 H23 N2 O7 P S
SMILES:OC(C(C)(COP(O)(O)=O)C)C(=O)NCCC(NCCS)=O
InChi:InChI=1S/C11H23N2O7PS/c1-11(2,7-20-21(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-22/h9,15,22H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)/t9-/m1/s1
Definition date:2015-07-16
Last modified:2016-01-15
Release date:2016-01-20
Identifier:N~3~-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-(2-sulfanylethyl)-beta-alaninamide
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
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
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
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

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