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940
940
Name:(2S)-2-[2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-4-(3,4-dimethylphenyl)-3,6-dimethyl-5-(methylsulfonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid
Formula:C31 H38 N2 O6 S
SMILES:Cc1ccc(cc1C)c2c(C)c(c3ccc4OCCNc4c3)c([CH](OC(C)(C)C)C(O)=O)c(C)c2N[S](C)(=O)=O
InChi:InChI=1S/C31H38N2O6S/c1-17-9-10-21(15-18(17)2)26-19(3)25(22-11-12-24-23(16-22)32-13-14-38-24)27(20(4)28(26)33-40(8,36)37)29(30(34)35)39-31(5,6)7/h9-12,15-16,29,32-33H,13-14H2,1-8H3,(H,34,35)/t29-/m0/s1
Definition date:2019-12-27
Last modified:2020-09-18
Release date:2020-09-23
Identifier:(2~{S})-2-[2-(3,4-dihydro-2~{H}-1,4-benzoxazin-6-yl)-4-(3,4-dimethylphenyl)-3,6-dimethyl-5-(methylsulfonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid
U0G
U0G
Name:4-(2-{[(2-hydroxyphenyl)methyl]amino}ethyl)-2,5-dimethoxybenzonitrile
Formula:C18 H20 N2 O3
SMILES:COc2c(cc(c(CCNCc1c(cccc1)O)c2)OC)C#N
InChi:InChI=1S/C18H20N2O3/c1-22-17-10-15(11-19)18(23-2)9-13(17)7-8-20-12-14-5-3-4-6-16(14)21/h3-6,9-10,20-21H,7-8,12H2,1-2H3
Definition date:2020-04-08
Last modified:2020-09-18
Release date:2020-09-23
Identifier:4-(2-{[(2-hydroxyphenyl)methyl]amino}ethyl)-2,5-dimethoxybenzonitrile
O4Z
O4Z
Name:1-[2-[(2-fluorophenyl)methylamino]ethyl]-3-(4-sulfamoylphenyl)urea
Formula:C16 H19 F N4 O3 S
SMILES:N[S](=O)(=O)c1ccc(NC(=O)NCCNCc2ccccc2F)cc1
InChi:InChI=1S/C16H19FN4O3S/c17-15-4-2-1-3-12(15)11-19-9-10-20-16(22)21-13-5-7-14(8-6-13)25(18,23)24/h1-8,19H,9-11H2,(H2,18,23,24)(H2,20,21,22)
Definition date:2020-02-04
Last modified:2020-09-18
Release date:2020-09-23
Identifier:1-[2-[(2-fluorophenyl)methylamino]ethyl]-3-(4-sulfamoylphenyl)urea
O55
O55
Name:1-[2-[(4-bromanyl-2-oxidanyl-phenyl)methylamino]ethyl]-3-(4-sulfamoylphenyl)urea
Formula:C16 H19 Br N4 O4 S
SMILES:N[S](=O)(=O)c1ccc(NC(=O)NCCNCc2ccc(Br)cc2O)cc1
InChi:InChI=1S/C16H19BrN4O4S/c17-12-2-1-11(15(22)9-12)10-19-7-8-20-16(23)21-13-3-5-14(6-4-13)26(18,24)25/h1-6,9,19,22H,7-8,10H2,(H2,18,24,25)(H2,20,21,23)
Definition date:2020-02-05
Last modified:2020-09-18
Release date:2020-09-23
Identifier:1-[2-[(4-bromanyl-2-oxidanyl-phenyl)methylamino]ethyl]-3-(4-sulfamoylphenyl)urea
O5H
O5H
Name:1-[2-[(phenylmethyl)amino]ethyl]-3-(3-sulfamoylphenyl)urea
Formula:C16 H20 N4 O3 S
SMILES:N[S](=O)(=O)c1cccc(NC(=O)NCCNCc2ccccc2)c1
InChi:InChI=1S/C16H20N4O3S/c17-24(22,23)15-8-4-7-14(11-15)20-16(21)19-10-9-18-12-13-5-2-1-3-6-13/h1-8,11,18H,9-10,12H2,(H2,17,22,23)(H2,19,20,21)
Definition date:2020-02-05
Last modified:2020-09-18
Release date:2020-09-23
Identifier:1-[2-[(phenylmethyl)amino]ethyl]-3-(3-sulfamoylphenyl)urea
O5K
O5K
Name:1-[2-[(4-fluorophenyl)methylamino]ethyl]-3-(4-sulfamoylphenyl)urea
Formula:C16 H19 F N4 O3 S
SMILES:N[S](=O)(=O)c1ccc(NC(=O)NCCNCc2ccc(F)cc2)cc1
InChi:InChI=1S/C16H19FN4O3S/c17-13-3-1-12(2-4-13)11-19-9-10-20-16(22)21-14-5-7-15(8-6-14)25(18,23)24/h1-8,19H,9-11H2,(H2,18,23,24)(H2,20,21,22)
Definition date:2020-02-05
Last modified:2020-09-18
Release date:2020-09-23
Identifier:1-[2-[(4-fluorophenyl)methylamino]ethyl]-3-(4-sulfamoylphenyl)urea
O5N
O5N
Name:1-[2-[(2-fluorophenyl)methylamino]ethyl]-3-(3-sulfamoylphenyl)urea
Formula:C16 H19 F N4 O3 S
SMILES:N[S](=O)(=O)c1cccc(NC(=O)NCCNCc2ccccc2F)c1
InChi:InChI=1S/C16H19FN4O3S/c17-15-7-2-1-4-12(15)11-19-8-9-20-16(22)21-13-5-3-6-14(10-13)25(18,23)24/h1-7,10,19H,8-9,11H2,(H2,18,23,24)(H2,20,21,22)
Definition date:2020-02-05
Last modified:2020-09-18
Release date:2020-09-23
Identifier:1-[2-[(2-fluorophenyl)methylamino]ethyl]-3-(3-sulfamoylphenyl)urea
O5T
O5T
Name:1-[2-[(4-bromanyl-2-oxidanyl-phenyl)methylamino]ethyl]-3-(3-sulfamoylphenyl)urea
Formula:C16 H19 Br N4 O4 S
SMILES:N[S](=O)(=O)c1cccc(NC(=O)NCCNCc2ccc(Br)cc2O)c1
InChi:InChI=1S/C16H19BrN4O4S/c17-12-5-4-11(15(22)8-12)10-19-6-7-20-16(23)21-13-2-1-3-14(9-13)26(18,24)25/h1-5,8-9,19,22H,6-7,10H2,(H2,18,24,25)(H2,20,21,23)
Definition date:2020-02-05
Last modified:2020-09-18
Release date:2020-09-23
Identifier:1-[2-[(4-bromanyl-2-oxidanyl-phenyl)methylamino]ethyl]-3-(3-sulfamoylphenyl)urea
UZP
UZP
Name:(3R)-3-(2,4-dichlorophenyl)-N~1~-hydroxy-N~5~-pentylpentanediamide
Formula:C16 H22 Cl2 N2 O3
SMILES:c1c(cc(c(C(CC(=O)NCCCCC)CC(=O)NO)c1)Cl)Cl
InChi:InChI=1S/C16H22Cl2N2O3/c1-2-3-4-7-19-15(21)8-11(9-16(22)20-23)13-6-5-12(17)10-14(13)18/h5-6,10-11,23H,2-4,7-9H2,1H3,(H,19,21)(H,20,22)/t11-/m1/s1
Definition date:2020-06-09
Last modified:2020-09-18
Release date:2020-09-23
Identifier:(3R)-3-(2,4-dichlorophenyl)-N~1~-hydroxy-N~5~-pentylpentanediamide
V0J
V0J
Name:(2R)-4-(butyl{[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}carbamoyl)-1-(2,2-diphenylpropanoyl)piperazine-2-carboxylic acid
Formula:C39 H41 N7 O4
SMILES:C(C(N1C(C(=O)O)CN(CC1)C(N(Cc2ccc(cc2)c4c(c3nnnn3)cccc4)CCCC)=O)=O)(c5ccccc5)(c6ccccc6)C
InChi:InChI=1S/C39H41N7O4/c1-3-4-23-44(26-28-19-21-29(22-20-28)32-17-11-12-18-33(32)35-40-42-43-41-35)38(50)45-24-25-46(34(27-45)36(47)48)37(49)39(2,30-13-7-5-8-14-30)31-15-9-6-10-16-31/h5-22,34H,3-4,23-27H2,1-2H3,(H,47,48)(H,40,41,42,43)/t34-/m1/s1
Definition date:2020-06-10
Last modified:2020-09-18
Release date:2020-09-23
Identifier:(2R)-4-(butyl{[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}carbamoyl)-1-(2,2-diphenylpropanoyl)piperazine-2-carboxylic acid
V0M
V0M
Name:2-[({2-[(2,6-dichlorophenyl)amino]phenyl}acetyl)amino]-2,3-dihydro-1H-indene-2-carboxylic acid
Formula:C24 H20 Cl2 N2 O3
SMILES:C4(NC(=O)Cc2c(Nc1c(cccc1Cl)Cl)cccc2)(Cc3ccccc3C4)C(=O)O
InChi:InChI=1S/C24H20Cl2N2O3/c25-18-9-5-10-19(26)22(18)27-20-11-4-3-6-15(20)12-21(29)28-24(23(30)31)13-16-7-1-2-8-17(16)14-24/h1-11,27H,12-14H2,(H,28,29)(H,30,31)
Definition date:2020-06-10
Last modified:2020-09-18
Release date:2020-09-23
Identifier:2-[({2-[(2,6-dichlorophenyl)amino]phenyl}acetyl)amino]-2,3-dihydro-1H-indene-2-carboxylic acid
H8Q
H8Q
Name:~{N}-[(3~{S},6~{R},12~{R},15~{S},16~{S},19~{S},22~{S},25~{S})-25-[[(3~{S})-1-azabicyclo[2.2.2]octan-3-yl]sulfanylmethyl]-3-[[4-(dimethylamino)phenyl]methyl]-12-ethyl-4,16-dimethyl-2,5,11,14,18,21,24-heptakis(oxidanylidene)-19-phenyl-17-oxa-1,4,10,13,20-pentazatricyclo[20.4.0.0^{6,10}]hexacosan-15-yl]-3-oxidanyl-pyridine-2-carboxamide
Formula:C53 H67 N9 O10 S
SMILES:CC[CH]1NC(=O)[CH](NC(=O)c2ncccc2O)[CH](C)OC(=O)[CH](NC(=O)[CH]3CC(=O)[CH](CS[CH]4CN5CCC4CC5)CN3C(=O)[CH](Cc6ccc(cc6)N(C)C)N(C)C(=O)[CH]7CCCN7C1=O)c8ccccc8
InChi:InChI=1S/C53H67N9O10S/c1-6-37-50(68)61-23-11-14-38(61)51(69)59(5)40(26-32-16-18-36(19-17-32)58(3)4)52(70)62-28-35(30-73-43-29-60-24-20-33(43)21-25-60)42(64)27-39(62)47(65)57-45(34-12-8-7-9-13-34)53(71)72-31(2)44(48(66)55-37)56-49(67)46-41(63)15-10-22-54-46/h7-10,12-13,15-19,22,31,33,35,37-40,43-45,63H,6,11,14,20-21,23-30H2,1-5H3,(H,55,66)(H,56,67)(H,57,65)/t31-,35+,37+,38+,39-,40-,43+,44-,45-/m0/s1
Synonyms:quinupristin
Definition date:2018-11-26
Last modified:2020-09-16
Release date:2020-07-08
Identifier:~{N}-[(3~{S},6~{R},12~{R},15~{S},16~{S},19~{S},22~{S},25~{S})-25-[[(3~{S})-1-azabicyclo[2.2.2]octan-3-yl]sulfanylmethyl]-3-[[4-(dimethylamino)phenyl]methyl]-12-ethyl-4,16-dimethyl-2,5,11,14,18,21,24-heptakis(oxidanylidene)-19-phenyl-17-oxa-1,4,10,13,20-pentazatricyclo[20.4.0.0^{6,10}]hexacosan-15-yl]-3-oxidanyl-pyridine-2-carboxamide
VK7
VK7
Name:trans-4-[(3aR,9bR)-8-cyano-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydro-3H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylic acid
Formula:C30 H26 F8 N2 O5 S
SMILES:c2(c(C(C(F)(F)F)(C(F)(F)F)F)cc1CCC4C(c1c2)(S(c3ccc(cc3)F)(=O)=O)CCN4C(=O)C5CCC(CC5)C(=O)O)C#N
InChi:InChI=1S/C30H26F8N2O5S/c31-20-6-8-21(9-7-20)46(44,45)27-11-12-40(25(41)16-1-3-17(4-2-16)26(42)43)24(27)10-5-18-13-23(19(15-39)14-22(18)27)28(32,29(33,34)35)30(36,37)38/h6-9,13-14,16-17,24H,1-5,10-12H2,(H,42,43)/t16-,17-,24-,27-/m1/s1
Definition date:2020-08-19
Last modified:2020-09-11
Release date:2020-09-16
Identifier:trans-4-[(3aR,9bR)-8-cyano-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydro-3H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylic acid
DY9
DY9
Name:Fluostatin C
Formula:C18 H12 O6
SMILES:C[C]12O[CH]1[CH](O)c3c(cc(O)c4c5c(O)cccc5C(=O)c34)C2=O
InChi:InChI=1S/C18H12O6/c1-18-16(23)7-5-9(20)12-10-6(3-2-4-8(10)19)14(21)13(12)11(7)15(22)17(18)24-18/h2-5,15,17,19-20,22H,1H3/t15-,17+,18-/m1/s1
Definition date:2019-09-18
Last modified:2020-09-11
Release date:2020-09-16
FJO
FJO
Name:propane-1,1,1,3-tetrol
Formula:C3 H8 O4
SMILES:OCCC(O)(O)O
InChi:InChI=1S/C3H8O4/c4-2-1-3(5,6)7/h4-7H,1-2H2
Definition date:2020-05-22
Last modified:2020-09-11
Release date:2020-09-16
Identifier:propane-1,1,1,3-tetrol
N1Q
N1Q
Name:5-[2,3-bis(fluoranyl)phenyl]-~{N}-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-1~{H}-indazole-3-carboxamide
Formula:C23 H26 F2 N4 O2
SMILES:COCCN1CCC(CC1)CNC(=O)c2n[nH]c3ccc(cc23)c4cccc(F)c4F
InChi:InChI=1S/C23H26F2N4O2/c1-31-12-11-29-9-7-15(8-10-29)14-26-23(30)22-18-13-16(5-6-20(18)27-28-22)17-3-2-4-19(24)21(17)25/h2-6,13,15H,7-12,14H2,1H3,(H,26,30)(H,27,28)
Definition date:2019-11-06
Last modified:2020-09-11
Release date:2020-09-16
Identifier:5-[2,3-bis(fluoranyl)phenyl]-~{N}-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-1~{H}-indazole-3-carboxamide
OQE
OQE
Name:[2-[2-oxidanylidene-2-(2-phenylethylamino)ethoxy]phenyl]phosphonic acid
Formula:C16 H18 N O5 P
SMILES:O[P](O)(=O)c1ccccc1OCC(=O)NCCc2ccccc2
InChi:InChI=1S/C16H18NO5P/c18-16(17-11-10-13-6-2-1-3-7-13)12-22-14-8-4-5-9-15(14)23(19,20)21/h1-9H,10-12H2,(H,17,18)(H2,19,20,21)
Definition date:2020-03-27
Last modified:2020-09-11
Release date:2020-09-16
Identifier:[2-[2-oxidanylidene-2-(2-phenylethylamino)ethoxy]phenyl]phosphonic acid
QAE
QAE
Name:6-chloranyl-3-[(2-pentyl-2,3-dihydro-1,3-thiazol-4-yl)methyl]quinazolin-4-one
Formula:C17 H18 Cl N3 O S
SMILES:CCCCCc1scc(CN2C=Nc3ccc(Cl)cc3C2=O)n1
InChi:InChI=1S/C17H18ClN3OS/c1-2-3-4-5-16-20-13(10-23-16)9-21-11-19-15-7-6-12(18)8-14(15)17(21)22/h6-8,10-11H,2-5,9H2,1H3
Definition date:2020-05-29
Last modified:2020-09-11
Release date:2020-09-16
Identifier:6-chloranyl-3-[(2-pentyl-1,3-thiazol-4-yl)methyl]quinazolin-4-one
QDH
QDH
Name:[[(2~{R},3~{S},4~{R},5~{R})-5-[6-chloranyl-4-[[(1~{S})-1-(2-fluorophenyl)ethyl]amino]pyrazolo[3,4-b]pyridin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid
Formula:C20 H24 Cl F N4 O9 P2
SMILES:C[CH](Nc1cc(Cl)nc2n(ncc12)[CH]3O[CH](CO[P](O)(=O)C[P](O)(O)=O)[CH](O)[CH]3O)c4ccccc4F
InChi:InChI=1S/C20H24ClFN4O9P2/c1-10(11-4-2-3-5-13(11)22)24-14-6-16(21)25-19-12(14)7-23-26(19)20-18(28)17(27)15(35-20)8-34-37(32,33)9-36(29,30)31/h2-7,10,15,17-18,20,27-28H,8-9H2,1H3,(H,24,25)(H,32,33)(H2,29,30,31)/t10-,15+,17+,18+,20+/m0/s1
Definition date:2020-06-08
Last modified:2020-09-11
Release date:2020-09-16
Identifier:[[(2~{R},3~{S},4~{R},5~{R})-5-[6-chloranyl-4-[[(1~{S})-1-(2-fluorophenyl)ethyl]amino]pyrazolo[3,4-b]pyridin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid
QGE
QGE
Name:[3-(4-methyl-1,3-thiazol-2-yl)-4-oxidanylidene-6-propyl-chromen-7-yl] ethanoate
Formula:C18 H17 N O4 S
SMILES:CCCc1cc2C(=O)C(=COc2cc1OC(C)=O)c3scc(C)n3
InChi:InChI=1S/C18H17NO4S/c1-4-5-12-6-13-16(7-15(12)23-11(3)20)22-8-14(17(13)21)18-19-10(2)9-24-18/h6-9H,4-5H2,1-3H3
Definition date:2020-06-16
Last modified:2020-09-11
Release date:2020-09-16
Identifier:[3-(4-methyl-1,3-thiazol-2-yl)-4-oxidanylidene-6-propyl-chromen-7-yl] ethanoate
QGW
QGW
Name:[2-methyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxidanylidene-6-propyl-chromen-7-yl] ethanoate
Formula:C19 H19 N O4 S
SMILES:CCCc1cc2C(=O)C(=C(C)Oc2cc1OC(C)=O)c3scc(C)n3
InChi:InChI=1S/C19H19NO4S/c1-5-6-13-7-14-16(8-15(13)24-12(4)21)23-11(3)17(18(14)22)19-20-10(2)9-25-19/h7-9H,5-6H2,1-4H3
Definition date:2020-06-16
Last modified:2020-09-11
Release date:2020-09-16
Identifier:[2-methyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxidanylidene-6-propyl-chromen-7-yl] ethanoate
QSH
QSH
Name:3,5-bis(bromanyl)-4-oxidanyl-benzoic acid
Formula:C7 H4 Br2 O3
SMILES:OC(=O)c1cc(Br)c(O)c(Br)c1
InChi:InChI=1S/C7H4Br2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12)
Definition date:2020-07-31
Last modified:2020-09-11
Release date:2020-09-16
Identifier:3,5-bis(bromanyl)-4-oxidanyl-benzoic acid
QWQ
QWQ
Name:4-methyl-3-[4-(pyrrolidin-1-ylmethyl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine
Formula:C26 H30 N2 O3
SMILES:COc1cc(cc(OC)c1OC)c2cncc(c2C)c3ccc(CN4CCCC4)cc3
InChi:InChI=1S/C26H30N2O3/c1-18-22(20-9-7-19(8-10-20)17-28-11-5-6-12-28)15-27-16-23(18)21-13-24(29-2)26(31-4)25(14-21)30-3/h7-10,13-16H,5-6,11-12,17H2,1-4H3
Definition date:2020-08-14
Last modified:2020-09-11
Release date:2020-09-16
Identifier:4-methyl-3-[4-(pyrrolidin-1-ylmethyl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine
P7K
P7K
Name:(3~{R})-8-methoxy-3-methyl-3-oxidanyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
Formula:C20 H16 O5
SMILES:COc1cccc2C(=O)c3c(ccc4C[C](C)(O)CC(=O)c34)C(=O)c12
InChi:InChI=1S/C20H16O5/c1-20(24)8-10-6-7-12-17(15(10)13(21)9-20)19(23)11-4-3-5-14(25-2)16(11)18(12)22/h3-7,24H,8-9H2,1-2H3/t20-/m1/s1
Definition date:2020-04-16
Last modified:2020-09-11
Release date:2020-09-16
Identifier:(3~{R})-8-methoxy-3-methyl-3-oxidanyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
P7Q
P7Q
Name:(3~{R})-8-methoxy-3-methyl-3,6-bis(oxidanyl)-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
Formula:C20 H16 O6
SMILES:COc1cccc2C(=O)c3c4C(=O)C[C](C)(O)Cc4cc(O)c3C(=O)c12
InChi:InChI=1S/C20H16O6/c1-20(25)7-9-6-11(21)16-17(14(9)12(22)8-20)18(23)10-4-3-5-13(26-2)15(10)19(16)24/h3-6,21,25H,7-8H2,1-2H3/t20-/m1/s1
Definition date:2020-04-16
Last modified:2020-09-11
Release date:2020-09-16
Identifier:(3~{R})-8-methoxy-3-methyl-3,6-bis(oxidanyl)-2,4-dihydrobenzo[a]anthracene-1,7,12-trione

245011

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