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8F3
8F3
Name:4-[[(1~{S})-6,7-bis(oxidanyl)-1-phenyl-3,4-dihydro-1~{H}-isoquinolin-2-yl]carbonyl]benzenesulfonamide
Formula:C22 H20 N2 O5 S
SMILES:N[S](=O)(=O)c1ccc(cc1)C(=O)N2CCc3cc(O)c(O)cc3[CH]2c4ccccc4
InChi:InChI=1S/C22H20N2O5S/c23-30(28,29)17-8-6-15(7-9-17)22(27)24-11-10-16-12-19(25)20(26)13-18(16)21(24)14-4-2-1-3-5-14/h1-9,12-13,21,25-26H,10-11H2,(H2,23,28,29)/t21-/m0/s1
Definition date:2017-02-02
Last modified:2017-05-05
Release date:2017-05-10
Identifier:4-[[(1~{S})-6,7-bis(oxidanyl)-1-phenyl-3,4-dihydro-1~{H}-isoquinolin-2-yl]carbonyl]benzenesulfonamide
8FP
8FP
Name:N-[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide
Formula:C37 H44 N4 O6 S2
SMILES:c5(ccc(S(=O)(N(CC(C)C)CC(O)C(NC(=O)c1cccc(c1)C(=O)N2CCCC2c3scc(n3)C)Cc4ccccc4)=O)cc5)OC
InChi:InChI=1S/C37H44N4O6S2/c1-25(2)22-40(49(45,46)31-17-15-30(47-4)16-18-31)23-34(42)32(20-27-10-6-5-7-11-27)39-35(43)28-12-8-13-29(21-28)37(44)41-19-9-14-33(41)36-38-26(3)24-48-36/h5-8,10-13,15-18,21,24-25,32-34,42H,9,14,19-20,22-23H2,1-4H3,(H,39,43)/t32-,33+,34+/m0/s1
Definition date:2017-02-02
Last modified:2017-05-05
Release date:2017-05-10
Identifier:N-[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide
8HD
8HD
Name:N~3~-{(2S,3R)-3-hydroxy-4-[{[4-(hydroxymethyl)phenyl]sulfonyl}(2-methylpropyl)amino]-1-phenylbutan-2-yl}-N~1~-methyl-N~1~-[(4-methyl-1,3-oxazol-2-yl)methyl]benzene-1,3-dicarboxamide
Formula:C35 H42 N4 O7 S
SMILES:c4(ccc(S(=O)(N(CC(C)C)CC(O)C(NC(=O)c1cccc(c1)C(=O)N(C)Cc2nc(co2)C)Cc3ccccc3)=O)cc4)CO
InChi:InChI=1S/C35H42N4O7S/c1-24(2)19-39(47(44,45)30-15-13-27(22-40)14-16-30)20-32(41)31(17-26-9-6-5-7-10-26)37-34(42)28-11-8-12-29(18-28)35(43)38(4)21-33-36-25(3)23-46-33/h5-16,18,23-24,31-32,40-41H,17,19-22H2,1-4H3,(H,37,42)/t31-,32+/m0/s1
Definition date:2017-02-06
Last modified:2017-05-05
Release date:2017-05-10
Identifier:N~3~-{(2S,3R)-3-hydroxy-4-[{[4-(hydroxymethyl)phenyl]sulfonyl}(2-methylpropyl)amino]-1-phenylbutan-2-yl}-N~1~-methyl-N~1~-[(4-methyl-1,3-oxazol-2-yl)methyl]benzene-1,3-dicarboxamide
8XJ
8XJ
Name:4-fluoro-2-(4-fluorophenyl)-N-methyl-5-(2-methyl-5-{[1-(pyrimidin-2-yl)cyclopropyl]carbamoyl}phenyl)-1-benzofuran-3-carboxamide
Formula:C31 H24 F2 N4 O3
SMILES:c1cc(cc(c1C)c2c(F)c4c(cc2)oc(c3ccc(F)cc3)c4C(NC)=O)C(=O)NC6(c5ncccn5)CC6
InChi:InChI=1S/C31H24F2N4O3/c1-17-4-5-19(28(38)37-31(12-13-31)30-35-14-3-15-36-30)16-22(17)21-10-11-23-24(26(21)33)25(29(39)34-2)27(40-23)18-6-8-20(32)9-7-18/h3-11,14-16H,12-13H2,1-2H3,(H,34,39)(H,37,38)
Definition date:2017-03-17
Last modified:2017-05-05
Release date:2017-05-10
Identifier:4-fluoro-2-(4-fluorophenyl)-N-methyl-5-(2-methyl-5-{[1-(pyrimidin-2-yl)cyclopropyl]carbamoyl}phenyl)-1-benzofuran-3-carboxamide
8XM
8XM
Name:2-(4-fluorophenyl)-N-methyl-5-[3-({2-methyl-1-oxo-1-[(1,3,4-thiadiazol-2-yl)amino]propan-2-yl}carbamoyl)phenyl]-1-benzofuran-3-carboxamide
Formula:C29 H24 F N5 O4 S
SMILES:c1(cccc(c1)C(NC(C)(C(Nc2nncs2)=O)C)=O)c3cc5c(cc3)oc(c4ccc(cc4)F)c5C(NC)=O
InChi:InChI=1S/C29H24FN5O4S/c1-29(2,27(38)33-28-35-32-15-40-28)34-25(36)19-6-4-5-17(13-19)18-9-12-22-21(14-18)23(26(37)31-3)24(39-22)16-7-10-20(30)11-8-16/h4-15H,1-3H3,(H,31,37)(H,34,36)(H,33,35,38)
Definition date:2017-03-17
Last modified:2017-05-05
Release date:2017-05-10
Identifier:2-(4-fluorophenyl)-N-methyl-5-[3-({2-methyl-1-oxo-1-[(1,3,4-thiadiazol-2-yl)amino]propan-2-yl}carbamoyl)phenyl]-1-benzofuran-3-carboxamide
8XP
8XP
Name:5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
Formula:C27 H25 F N2 O3
SMILES:c1(cccc(C(NC(C)(C)C)=O)c1)c2cc4c(cc2)oc(c3ccc(cc3)F)c4C(NC)=O
InChi:InChI=1S/C27H25FN2O3/c1-27(2,3)30-25(31)19-7-5-6-17(14-19)18-10-13-22-21(15-18)23(26(32)29-4)24(33-22)16-8-11-20(28)12-9-16/h5-15H,1-4H3,(H,29,32)(H,30,31)
Definition date:2017-03-17
Last modified:2017-05-05
Release date:2017-05-10
Identifier:5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
8XS
8XS
Name:3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid
Formula:C23 H16 F N O4
SMILES:c1c(C(O)=O)cccc1c4ccc2c(c(c(o2)c3ccc(cc3)F)C(=O)NC)c4
InChi:InChI=1S/C23H16FNO4/c1-25-22(26)20-18-12-15(14-3-2-4-16(11-14)23(27)28)7-10-19(18)29-21(20)13-5-8-17(24)9-6-13/h2-12H,1H3,(H,25,26)(H,27,28)
Definition date:2017-03-17
Last modified:2017-05-05
Release date:2017-05-10
Identifier:3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid
90S
90S
Name:[(3S)-3-(4-bromo-1H-pyrazol-1-yl)pyrrolidin-1-yl][3-(propan-2-yl)-1H-pyrazol-5-yl]methanone
Formula:C14 H18 Br N5 O
SMILES:c3(cc(C(=O)N2CCC(n1cc(cn1)Br)C2)nn3)C(C)C
InChi:InChI=1S/C14H18BrN5O/c1-9(2)12-5-13(18-17-12)14(21)19-4-3-11(8-19)20-7-10(15)6-16-20/h5-7,9,11H,3-4,8H2,1-2H3,(H,17,18)/t11-/m0/s1
Definition date:2017-03-24
Last modified:2017-05-05
Release date:2017-05-10
Identifier:[(3S)-3-(4-bromo-1H-pyrazol-1-yl)pyrrolidin-1-yl][3-(propan-2-yl)-1H-pyrazol-5-yl]methanone
90V
90V
Name:N-{(3R)-1-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl}cyclopropanecarboxamide
Formula:C15 H22 N4 O2
SMILES:c1(C(C)C)nnc(c1)C(N2CCC(C2)NC(C3CC3)=O)=O
InChi:InChI=1S/C15H22N4O2/c1-9(2)12-7-13(18-17-12)15(21)19-6-5-11(8-19)16-14(20)10-3-4-10/h7,9-11H,3-6,8H2,1-2H3,(H,16,20)(H,17,18)/t11-/m1/s1
Definition date:2017-03-24
Last modified:2017-05-05
Release date:2017-05-10
Identifier:N-{(3R)-1-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl}cyclopropanecarboxamide
91J
91J
Name:2-{[(1-methylpiperidin-4-yl)methyl]amino}-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
Formula:C17 H24 N4 O S
SMILES:C1CN(CCC1CNC3=Nc2sc4CCCCc4c2C(N3)=O)C
InChi:InChI=1S/C17H24N4OS/c1-21-8-6-11(7-9-21)10-18-17-19-15(22)14-12-4-2-3-5-13(12)23-16(14)20-17/h11H,2-10H2,1H3,(H2,18,19,20,22)
Definition date:2017-03-27
Last modified:2017-05-05
Release date:2017-05-10
Identifier:2-{[(1-methylpiperidin-4-yl)methyl]amino}-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
96Y
96Y
Name:1-{6-[(3R)-4,4-difluoropiperidin-3-yl]pyridin-2-yl}-6-(6-methylpyrazin-2-yl)-1H-pyrazolo[4,3-c]pyridine
Formula:C21 H19 F2 N7
SMILES:c2c1n(ncc1cnc2c3nc(C)cnc3)c5cccc(C4C(CCNC4)(F)F)n5
InChi:InChI=1S/C21H19F2N7/c1-13-8-25-12-18(28-13)17-7-19-14(9-26-17)10-27-30(19)20-4-2-3-16(29-20)15-11-24-6-5-21(15,22)23/h2-4,7-10,12,15,24H,5-6,11H2,1H3/t15-/m1/s1
Definition date:2017-04-04
Last modified:2017-05-05
Release date:2017-05-10
Identifier:1-{6-[(3R)-4,4-difluoropiperidin-3-yl]pyridin-2-yl}-6-(6-methylpyrazin-2-yl)-1H-pyrazolo[4,3-c]pyridine
YVR
YVR
Name:gamma-Valerolactone
Formula:C5 H8 O2
SMILES:C[CH]1CCC(=O)O1
InChi:InChI=1S/C5H8O2/c1-4-2-3-5(6)7-4/h4H,2-3H2,1H3/t4-/m0/s1
Definition date:2016-12-03
Last modified:2017-04-28
Release date:2017-05-03
Identifier:(5~{S})-5-methyloxolan-2-one
IUU
IUU
Name:4-Amino-N-(3-chloro-4-fluorophenyl)-N'-hydroxy-1,2,5-oxadiazole-3-carboxamidine
Formula:C9 H7 Cl F N5 O2
SMILES:Nc1nonc1C(Nc2ccc(F)c(Cl)c2)=NO
InChi:InChI=1S/C9H7ClFN5O2/c10-5-3-4(1-2-6(5)11)13-9(14-17)7-8(12)16-18-15-7/h1-3,17H,(H2,12,16)(H,13,14)
Definition date:2017-04-13
Last modified:2017-04-28
Release date:2017-05-03
Identifier:4-azanyl-~{N}-(3-chloranyl-4-fluoranyl-phenyl)-~{N}'-oxidanyl-1,2,5-oxadiazole-3-carboximidamide
M4R
M4R
Name:3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
Formula:C22 H24 N4 O
SMILES:N#Cc1cc(CC(NC)C)cc(c1)OCc2cc3c(cc2)c(cc(N)n3)C
InChi:InChI=1S/C22H24N4O/c1-14-6-22(24)26-21-11-16(4-5-20(14)21)13-27-19-9-17(7-15(2)25-3)8-18(10-19)12-23/h4-6,8-11,15,25H,7,13H2,1-3H3,(H2,24,26)/t15-/m1/s1
Definition date:2017-02-02
Last modified:2017-04-28
Release date:2017-05-03
Identifier:3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
0BP
0BP
Name:2,2'-bipyridine
Formula:C10 H8 N2
SMILES:n2c(c1ccccn1)cccc2
InChi:InChI=1S/C10H8N2/c1-3-7-11-9(5-1)10-6-2-4-8-12-10/h1-8H
Definition date:2017-04-25
Last modified:2017-04-28
Release date:2017-05-03
Identifier:2,2'-bipyridine
6J6
6J6
Name:(2~{R})-2-[3,4-bis(oxidanyl)phenyl]-6-oxidanyl-2,3-dihydrochromen-4-one
Formula:C15 H12 O5
SMILES:Oc1ccc2O[CH](CC(=O)c2c1)c3ccc(O)c(O)c3
InChi:InChI=1S/C15H12O5/c16-9-2-4-14-10(6-9)12(18)7-15(20-14)8-1-3-11(17)13(19)5-8/h1-6,15-17,19H,7H2/t15-/m1/s1
Definition date:2016-05-25
Last modified:2017-04-28
Release date:2017-05-03
Identifier:(2~{R})-2-[3,4-bis(oxidanyl)phenyl]-6-oxidanyl-2,3-dihydrochromen-4-one
6LG
6LG
Name:(1R)-1-{3-[3-(dimethylcarbamoyl)phenoxy]-4-nitrophenyl}ethyl bis[(aziridin-1-yl)]phosphinate
Formula:C21 H25 N4 O6 P
SMILES:c3(c([N+]([O-])=O)ccc(C(OP(N1CC1)(N2CC2)=O)C)c3)Oc4cc(C(=O)N(C)C)ccc4
InChi:InChI=1S/C21H25N4O6P/c1-15(31-32(29,23-9-10-23)24-11-12-24)16-7-8-19(25(27)28)20(14-16)30-18-6-4-5-17(13-18)21(26)22(2)3/h4-8,13-15H,9-12H2,1-3H3/t15-/m1/s1
Definition date:2016-05-12
Last modified:2017-04-28
Release date:2017-05-03
Identifier:(1R)-1-{3-[3-(dimethylcarbamoyl)phenoxy]-4-nitrophenyl}ethyl bis[(aziridin-1-yl)]phosphinate
6LH
6LH
Name:4-(aminomethyl)benzene-1-sulfonamide
Formula:C7 H10 N2 O2 S
SMILES:S(c1ccc(CN)cc1)(=O)(N)=O
InChi:InChI=1S/C7H10N2O2S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4H,5,8H2,(H2,9,10,11)
Definition date:2016-05-02
Last modified:2017-04-28
Release date:2017-05-03
Identifier:4-(aminomethyl)benzene-1-sulfonamide
6LK
6LK
Name:1-(5-chloro-6-methoxypyridin-3-yl)-3-methyl-N-(methylsulfonyl)-1H-indazole-5-carboxamide
Formula:C16 H15 Cl N4 O4 S
SMILES:c1c(cc(Cl)c(OC)n1)n2nc(C)c3cc(ccc23)C(NS(C)(=O)=O)=O
InChi:InChI=1S/C16H15ClN4O4S/c1-9-12-6-10(15(22)20-26(3,23)24)4-5-14(12)21(19-9)11-7-13(17)16(25-2)18-8-11/h4-8H,1-3H3,(H,20,22)
Definition date:2016-05-02
Last modified:2017-04-28
Release date:2017-05-03
Identifier:1-(5-chloro-6-methoxypyridin-3-yl)-3-methyl-N-(methylsulfonyl)-1H-indazole-5-carboxamide
6LU
6LU
Name:4-{[(3,5-dimethylphenyl)carbamoyl]amino}benzene-1-sulfonamide
Formula:C15 H17 N3 O3 S
SMILES:Cc1cc(cc(c1)C)NC(=O)Nc2ccc(S(=O)(=O)N)cc2
InChi:InChI=1S/C15H17N3O3S/c1-10-7-11(2)9-13(8-10)18-15(19)17-12-3-5-14(6-4-12)22(16,20)21/h3-9H,1-2H3,(H2,16,20,21)(H2,17,18,19)
Definition date:2016-05-03
Last modified:2017-04-28
Release date:2017-05-03
Identifier:4-{[(3,5-dimethylphenyl)carbamoyl]amino}benzene-1-sulfonamide
6NY
6NY
Name:3-{2-(hydroxyamino)-5-[(1S)-1-hydroxyethyl]phenoxy}-N,N-dimethylbenzamide
Formula:C17 H20 N2 O4
SMILES:O=C(N(C)C)c2cc(Oc1cc(C(C)O)ccc1NO)ccc2
InChi:InChI=1S/C17H20N2O4/c1-11(20)12-7-8-15(18-22)16(10-12)23-14-6-4-5-13(9-14)17(21)19(2)3/h4-11,18,20,22H,1-3H3/t11-/m0/s1
Definition date:2016-05-12
Last modified:2017-04-28
Release date:2017-05-03
Identifier:3-{2-(hydroxyamino)-5-[(1S)-1-hydroxyethyl]phenoxy}-N,N-dimethylbenzamide
76P
76P
Name:~{N},~{N}-dimethyl-4-(6-nitroquinazolin-4-yl)oxy-cyclohexan-1-amine
Formula:C16 H20 N4 O3
SMILES:CN(C)[CH]1CC[CH](CC1)Oc2ncnc3ccc(cc23)[N+]([O-])=O
InChi:InChI=1S/C16H20N4O3/c1-19(2)11-3-6-13(7-4-11)23-16-14-9-12(20(21)22)5-8-15(14)17-10-18-16/h5,8-11,13H,3-4,6-7H2,1-2H3/t11-,13-
Definition date:2016-09-07
Last modified:2017-04-28
Release date:2017-05-03
Identifier:~{N},~{N}-dimethyl-4-(6-nitroquinazolin-4-yl)oxy-cyclohexan-1-amine
76Q
76Q
Name:5-[3-(3,5-dimethylphenyl)-4-[4-(methylamino)butyl]quinolin-6-yl]pyridin-3-ol
Formula:C27 H29 N3 O
SMILES:CNCCCCc1c(cnc2ccc(cc12)c3cncc(O)c3)c4cc(C)cc(C)c4
InChi:InChI=1S/C27H29N3O/c1-18-10-19(2)12-21(11-18)26-17-30-27-8-7-20(22-13-23(31)16-29-15-22)14-25(27)24(26)6-4-5-9-28-3/h7-8,10-17,28,31H,4-6,9H2,1-3H3
Definition date:2016-09-07
Last modified:2017-04-28
Release date:2017-05-03
Identifier:5-[3-(3,5-dimethylphenyl)-4-[4-(methylamino)butyl]quinolin-6-yl]pyridin-3-ol
7GW
7GW
Name:(2~{R},3~{R},4~{S},5~{S})-2-[bis(oxidanyl)methyl]-5-(hydroxymethyl)oxolane-3,4-diol
Formula:C6 H12 O6
SMILES:OC[CH]1O[CH](C(O)O)[CH](O)[CH]1O
InChi:InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(12-2)6(10)11/h2-11H,1H2/t2-,3+,4+,5+/m0/s1
Definition date:2016-10-24
Last modified:2017-04-28
Release date:2017-05-03
Identifier:(2~{R},3~{R},4~{S},5~{S})-2-[bis(oxidanyl)methyl]-5-(hydroxymethyl)oxolane-3,4-diol
7M8
7M8
Name:6-(3-oxidanylpropyl)-2-(1,3,6-trimethyl-2-oxidanylidene-benzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione
Formula:C25 H23 N3 O4
SMILES:CN1C(=O)N(C)c2cc(N3C(=O)c4cccc5c(CCCO)ccc(C3=O)c45)c(C)cc12
InChi:InChI=1S/C25H23N3O4/c1-14-12-20-21(27(3)25(32)26(20)2)13-19(14)28-23(30)17-8-4-7-16-15(6-5-11-29)9-10-18(22(16)17)24(28)31/h4,7-10,12-13,29H,5-6,11H2,1-3H3
Definition date:2016-11-20
Last modified:2017-04-28
Release date:2017-05-03
Identifier:6-(3-oxidanylpropyl)-2-(1,3,6-trimethyl-2-oxidanylidene-benzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione

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