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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
8RQ
8RQ
Name:~{N}4-[(4-chlorophenyl)methyl]-~{N}1-(cyclohexylmethyl)-~{N}4-cyclopentyl-~{N}1-[(~{Z})-4-[(~{E})-methyliminomethyl]-5-oxidanyl-hex-4-enyl]benzene-1,4-disulfonamide
Formula:C33 H46 Cl N3 O5 S2
SMILES:CN=CC(CCCN(CC1CCCCC1)[S](=O)(=O)c2ccc(cc2)[S](=O)(=O)N(Cc3ccc(Cl)cc3)C4CCCC4)=C(C)O
InChi:InChI=1S/C33H46ClN3O5S2/c1-26(38)29(23-35-2)11-8-22-36(24-27-9-4-3-5-10-27)43(39,40)32-18-20-33(21-19-32)44(41,42)37(31-12-6-7-13-31)25-28-14-16-30(34)17-15-28/h14-21,23,27,31,38H,3-13,22,24-25H2,1-2H3/b29-26-,35-23+
Definition date:2017-02-28
Last modified:2017-05-05
Release date:2017-05-10
Identifier:~{N}4-[(4-chlorophenyl)methyl]-~{N}1-(cyclohexylmethyl)-~{N}4-cyclopentyl-~{N}1-[(~{Z})-4-[(~{E})-methyliminomethyl]-5-oxidanyl-hex-4-enyl]benzene-1,4-disulfonamide
4I8
4I8
Name:methyl 2-oxidanylidene-3~{H}-1,3-benzoxazole-6-carboxylate
Formula:C9 H7 N O4
SMILES:COC(=O)c1ccc2NC(=O)Oc2c1
InChi:InChI=1S/C9H7NO4/c1-13-8(11)5-2-3-6-7(4-5)14-9(12)10-6/h2-4H,1H3,(H,10,12)
Definition date:2016-12-20
Last modified:2017-05-05
Release date:2017-05-10
Identifier:methyl 2-oxidanylidene-3~{H}-1,3-benzoxazole-6-carboxylate
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
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
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
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
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
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
7WV
7WV
Name:2-bromobenzoic acid
Formula:C7 H5 Br O2
SMILES:c1ccc(c(c1)C(O)=O)Br
InChi:InChI=1S/C7H5BrO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)
Definition date:2016-12-09
Last modified:2017-04-28
Release date:2017-05-03
Identifier:2-bromobenzoic acid
9EA
9EA
Name:7-(3-{[4-(4-acetylpiperazin-1-yl)phenoxy]methyl}-1,5-dimethyl-1H-pyrazol-4-yl)-3-{3-[(naphthalen-1-yl)oxy]propyl}-1-[(pyridin-3-yl)methyl]-1H-indole-2-carboxylic acid
Formula:C46 H46 N6 O5
SMILES:c2cc(c1ccccc1c2)OCCCc7c6cccc(c3c(n(C)nc3COc4ccc(cc4)N5CCN(C(C)=O)CC5)C)c6n(c7C(O)=O)Cc8cnccc8
InChi:InChI=1S/C46H46N6O5/c1-31-43(41(48-49(31)3)30-57-36-20-18-35(19-21-36)51-25-23-50(24-26-51)32(2)53)40-15-7-14-38-39(16-9-27-56-42-17-6-12-34-11-4-5-13-37(34)42)45(46(54)55)52(44(38)40)29-33-10-8-22-47-28-33/h4-8,10-15,17-22,28H,9,16,23-27,29-30H2,1-3H3,(H,54,55)
Definition date:2017-04-24
Last modified:2017-04-28
Release date:2017-05-03
Identifier:7-(3-{[4-(4-acetylpiperazin-1-yl)phenoxy]methyl}-1,5-dimethyl-1H-pyrazol-4-yl)-3-{3-[(naphthalen-1-yl)oxy]propyl}-1-[(pyridin-3-yl)methyl]-1H-indole-2-carboxylic acid
8TZ
8TZ
Name:(~{S})-(4-fluoranyl-2-propyl-phenyl)-(1~{H}-imidazol-2-yl)methanol
Formula:C13 H15 F N2 O
SMILES:CCCc1cc(F)ccc1[CH](O)c2[nH]ccn2
InChi:InChI=1S/C13H15FN2O/c1-2-3-9-8-10(14)4-5-11(9)12(17)13-15-6-7-16-13/h4-8,12,17H,2-3H2,1H3,(H,15,16)/t12-/m0/s1
Definition date:2017-03-08
Last modified:2017-04-28
Release date:2017-05-03
Identifier:(~{S})-(4-fluoranyl-2-propyl-phenyl)-(1~{H}-imidazol-2-yl)methanol
8UN
8UN
Name:2-(6-bromanyl-1,3-benzodioxol-5-yl)-~{N}-(4-cyanophenyl)-1-[(1~{S})-1-cyclohexylethyl]benzimidazole-5-carboxamide
Formula:C30 H27 Br N4 O3
SMILES:C[CH](C1CCCCC1)n2c3ccc(cc3nc2c4cc5OCOc5cc4Br)C(=O)Nc6ccc(cc6)C#N
InChi:InChI=1S/C30H27BrN4O3/c1-18(20-5-3-2-4-6-20)35-26-12-9-21(30(36)33-22-10-7-19(16-32)8-11-22)13-25(26)34-29(35)23-14-27-28(15-24(23)31)38-17-37-27/h7-15,18,20H,2-6,17H2,1H3,(H,33,36)/t18-/m0/s1
Definition date:2017-03-09
Last modified:2017-04-28
Release date:2017-05-03
Identifier:2-(6-bromanyl-1,3-benzodioxol-5-yl)-~{N}-(4-cyanophenyl)-1-[(1~{S})-1-cyclohexylethyl]benzimidazole-5-carboxamide
8W4
8W4
Name:N-{(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-1-hydroxy-3-phenylpropan-2-yl}-7-ethyl-1,3,3-trimethyl-2,2-dioxo-1,2,3,4-tetrahydro-2lambda~6~-[1,2,5]thiadiazepino[3,4,5-hi]indole-9-carboxamide
Formula:C36 H43 N5 O5 S
SMILES:c1c(cccc1)CC(NC(=O)c2cc4c3c(c2)c(CC)cn3CC(S(=O)(N4C)=O)(C)C)C(C6NCCN(Cc5ccccc5)C6=O)O
InChi:InChI=1S/C36H43N5O5S/c1-5-26-22-41-23-36(2,3)47(45,46)39(4)30-20-27(19-28(26)32(30)41)34(43)38-29(18-24-12-8-6-9-13-24)33(42)31-35(44)40(17-16-37-31)21-25-14-10-7-11-15-25/h6-15,19-20,22,29,31,33,37,42H,5,16-18,21,23H2,1-4H3,(H,38,43)/t29-,31-,33-/m0/s1
Definition date:2017-03-08
Last modified:2017-04-28
Release date:2017-05-03
Identifier:N-{(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-1-hydroxy-3-phenylpropan-2-yl}-7-ethyl-1,3,3-trimethyl-2,2-dioxo-1,2,3,4-tetrahydro-2lambda~6~-[1,2,5]thiadiazepino[3,4,5-hi]indole-9-carboxamide
8W7
8W7
Name:(3S)-3-[4-({4-[(morpholin-4-yl)methyl]phenyl}methoxy)-1-oxo-1,3-dihydro-2H-isoindol-2-yl]piperidine-2,6-dione
Formula:C25 H27 N3 O5
SMILES:c1cc(c2c(c1)C(N(C2)C3C(NC(CC3)=O)=O)=O)OCc5ccc(CN4CCOCC4)cc5
InChi:InChI=1S/C25H27N3O5/c29-23-9-8-21(24(30)26-23)28-15-20-19(25(28)31)2-1-3-22(20)33-16-18-6-4-17(5-7-18)14-27-10-12-32-13-11-27/h1-7,21H,8-16H2,(H,26,29,30)/t21-/m0/s1
Definition date:2017-03-08
Last modified:2017-04-28
Release date:2017-05-03
Identifier:(3S)-3-[4-({4-[(morpholin-4-yl)methyl]phenyl}methoxy)-1-oxo-1,3-dihydro-2H-isoindol-2-yl]piperidine-2,6-dione
91V
91V
Name:N-{4-[4-(diphenylmethoxy)piperidin-1-yl]butyl}[1,2,4]triazolo[4,3-b]pyridazin-6-amine
Formula:C27 H32 N6 O
SMILES:C3N(CCCCNc1nn2c(cc1)nnc2)CCC(C3)OC(c4ccccc4)c5ccccc5
InChi:InChI=1S/C27H32N6O/c1-3-9-22(10-4-1)27(23-11-5-2-6-12-23)34-24-15-19-32(20-16-24)18-8-7-17-28-25-13-14-26-30-29-21-33(26)31-25/h1-6,9-14,21,24,27H,7-8,15-20H2,(H,28,31)
Definition date:2017-03-27
Last modified:2017-04-28
Release date:2017-05-03
Identifier:N-{4-[4-(diphenylmethoxy)piperidin-1-yl]butyl}[1,2,4]triazolo[4,3-b]pyridazin-6-amine
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

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