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NW8
NW8
Name:8-(4-chlorophenyl)-2-phenyl-imidazo[1,2-a]pyridine
Formula:C19 H13 Cl N2
SMILES:Clc1ccc(cc1)c2cccn3cc(nc23)c4ccccc4
InChi:InChI=1S/C19H13ClN2/c20-16-10-8-14(9-11-16)17-7-4-12-22-13-18(21-19(17)22)15-5-2-1-3-6-15/h1-13H
Definition date:2019-12-20
Last modified:2021-01-08
Release date:2021-01-13
Identifier:8-(4-chlorophenyl)-2-phenyl-imidazo[1,2-a]pyridine
YK8
YK8
Name:20alpha-hydroxy-20-(5-methylhexyl)cholesterol
Formula:C28 H48 O2
SMILES:CC(C)CCCC[C](C)(O)[CH]1CC[CH]2[CH]3CC=C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C
InChi:InChI=1S/C28H48O2/c1-19(2)8-6-7-15-28(5,30)25-12-11-23-22-10-9-20-18-21(29)13-16-26(20,3)24(22)14-17-27(23,25)4/h9,19,21-25,29-30H,6-8,10-18H2,1-5H3/t21-,22-,23-,24-,25-,26-,27-,28-/m0/s1
Definition date:2020-11-17
Last modified:2021-01-08
Release date:2021-01-13
Identifier:(3~{S},8~{S},9~{S},10~{R},13~{S},14~{S},17~{S})-10,13-dimethyl-17-[(2~{S})-7-methyl-2-oxidanyl-octan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-ol
PIH
PIH
Name:iodobenzene
Formula:C6 H5 I
SMILES:Ic1ccccc1
InChi:InChI=1S/C6H5I/c7-6-4-2-1-3-5-6/h1-5H
Definition date:2000-07-13
Last modified:2021-01-05
Identifier:iodobenzene
BWF
BWF
Name:(2S)-2-[(Z)-1,3-bis(oxidanyl)-3-oxidanylidene-prop-1-enyl]pyrrolidine-1-carboxylic acid
Formula:C8 H11 N O5
SMILES:OC(=O)C=C(O)[CH]1CCCN1C(O)=O
InChi:InChI=1S/C8H11NO5/c10-6(4-7(11)12)5-2-1-3-9(5)8(13)14/h4-5,10H,1-3H2,(H,11,12)(H,13,14)/b6-4-/t5-/m0/s1
Definition date:2019-03-20
Last modified:2021-01-05
Release date:2020-12-30
Identifier:(2~{S})-2-[(~{Z})-1,3-bis(oxidanyl)-3-oxidanylidene-prop-1-enyl]pyrrolidine-1-carboxylic acid
BWL
BWL
Name:(2S)-2-[(Z)-3-[2-(diethylamino)ethyl-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]-1-oxidanyl-3-oxidanylidene-prop-1-enyl]pyrrolidine-1-carboxylic acid
Formula:C28 H34 F3 N3 O4
SMILES:CCN(CC)CCN(Cc1ccc(cc1)c2ccc(cc2)C(F)(F)F)C(=O)C=C(O)[CH]3CCCN3C(O)=O
InChi:InChI=1S/C28H34F3N3O4/c1-3-32(4-2)16-17-33(26(36)18-25(35)24-6-5-15-34(24)27(37)38)19-20-7-9-21(10-8-20)22-11-13-23(14-12-22)28(29,30)31/h7-14,18,24,35H,3-6,15-17,19H2,1-2H3,(H,37,38)/b25-18-/t24-/m0/s1
Definition date:2019-03-20
Last modified:2021-01-05
Release date:2020-12-30
Identifier:(2~{S})-2-[(~{Z})-3-[2-(diethylamino)ethyl-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]-1-oxidanyl-3-oxidanylidene-prop-1-enyl]pyrrolidine-1-carboxylic acid
BWO
BWO
Name:(2S)-2-[(E)-3-[2-(diethylamino)ethyl-[[4-[4-(trifluoromethyl)-2-[2,2,2-tris(fluoranyl)ethoxy]phenyl]phenyl]methyl]amino]-1-oxidanyl-3-oxidanylidene-prop-1-enyl]pyrrolidine-1-carboxylic acid
Formula:C30 H35 F6 N3 O5
SMILES:CCN(CC)CCN(Cc1ccc(cc1)c2ccc(cc2OCC(F)(F)F)C(F)(F)F)C(=O)C=C(O)[CH]3CCCN3C(O)=O
InChi:InChI=1S/C30H35F6N3O5/c1-3-37(4-2)14-15-38(27(41)17-25(40)24-6-5-13-39(24)28(42)43)18-20-7-9-21(10-8-20)23-12-11-22(30(34,35)36)16-26(23)44-19-29(31,32)33/h7-12,16-17,24,40H,3-6,13-15,18-19H2,1-2H3,(H,42,43)/b25-17+/t24-/m0/s1
Definition date:2019-03-20
Last modified:2021-01-05
Release date:2020-12-30
Identifier:(2~{S})-2-[(~{E})-3-[2-(diethylamino)ethyl-[[4-[4-(trifluoromethyl)-2-[2,2,2-tris(fluoranyl)ethoxy]phenyl]phenyl]methyl]amino]-1-oxidanyl-3-oxidanylidene-prop-1-enyl]pyrrolidine-1-carboxylic acid
IF1
IF1
Name:(1S,3S,4S)-3-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]-4-(1,1,3,3,3-pentafluoroprop-1-en-2-yl)cyclopentane-1-carboxylic acid
Formula:C17 H18 F5 N2 O7 P
SMILES:C(C2CC(N=[C@H]c1c(c(ncc1COP(=O)(O)O)C)O)C(C2)C(/C(F)(F)F)=C(/F)F)(O)=O
InChi:InChI=1S/C17H18F5N2O7P/c1-7-14(25)11(9(4-23-7)6-31-32(28,29)30)5-24-12-3-8(16(26)27)2-10(12)13(15(18)19)17(20,21)22/h4-5,8,10,12,25H,2-3,6H2,1H3,(H,26,27)(H2,28,29,30)/b24-5+/t8-,10+,12-/m0/s1
Definition date:2020-08-27
Last modified:2021-01-01
Release date:2021-01-06
Identifier:(1S,3S,4S)-3-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]-4-(1,1,3,3,3-pentafluoroprop-1-en-2-yl)cyclopentane-1-carboxylic acid
VLS
VLS
Name:N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]glycine
Formula:C6 H13 N O5
SMILES:C(CNC(CO)(CO)CO)(O)=O
InChi:InChI=1S/C6H13NO5/c8-2-6(3-9,4-10)7-1-5(11)12/h7-10H,1-4H2,(H,11,12)
Definition date:2020-08-27
Last modified:2021-01-01
Release date:2021-01-06
Identifier:N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]glycine
VXY
VXY
Name:2,2-difluoroethyl (3S)-3-{[2'-amino-5-fluoro-2-(morpholin-4-yl)[4,5'-bipyrimidin]-6-yl]amino}-3-(hydroxymethyl)pyrrolidine-1-carboxylate
Formula:C20 H25 F3 N8 O4
SMILES:c1c(cnc(n1)N)c3c(c(nc(N2CCOCC2)n3)NC4(CCN(C(OCC(F)F)=O)C4)CO)F
InChi:InChI=1S/C20H25F3N8O4/c21-13(22)9-35-19(33)31-2-1-20(10-31,11-32)29-16-14(23)15(12-7-25-17(24)26-8-12)27-18(28-16)30-3-5-34-6-4-30/h7-8,13,32H,1-6,9-11H2,(H2,24,25,26)(H,27,28,29)/t20-/m0/s1
Definition date:2020-09-21
Last modified:2021-01-01
Release date:2021-01-06
Identifier:2,2-difluoroethyl (3S)-3-{[2'-amino-5-fluoro-2-(morpholin-4-yl)[4,5'-bipyrimidin]-6-yl]amino}-3-(hydroxymethyl)pyrrolidine-1-carboxylate
VY1
VY1
Name:(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-(morpholin-4-yl)-5,6-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl]-N-methylpyrrolidine-1-sulfonamide
Formula:C19 H27 N9 O3 S
SMILES:c1c(cnc(n1)N)c5c2c(N(CC2)C3CCN(C3)S(NC)(=O)=O)nc(N4CCOCC4)n5
InChi:InChI=1S/C19H27N9O3S/c1-21-32(29,30)27-4-2-14(12-27)28-5-3-15-16(13-10-22-18(20)23-11-13)24-19(25-17(15)28)26-6-8-31-9-7-26/h10-11,14,21H,2-9,12H2,1H3,(H2,20,22,23)/t14-/m0/s1
Definition date:2020-09-21
Last modified:2021-01-01
Release date:2021-01-06
Identifier:(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-(morpholin-4-yl)-5,6-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl]-N-methylpyrrolidine-1-sulfonamide
VY4
VY4
Name:tert-butyl (3S)-3-[4-(2-aminopyrimidin-5-yl)-2-(morpholin-4-yl)-5,6-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidine-1-carboxylate
Formula:C24 H34 N8 O3
SMILES:c1c(cnc(n1)N)c5c2c(N(CC2)C3(CCN(C(OC(C)(C)C)=O)C3)C)nc(N4CCOCC4)n5
InChi:InChI=1S/C24H34N8O3/c1-23(2,3)35-22(33)31-8-6-24(4,15-31)32-7-5-17-18(16-13-26-20(25)27-14-16)28-21(29-19(17)32)30-9-11-34-12-10-30/h13-14H,5-12,15H2,1-4H3,(H2,25,26,27)/t24-/m0/s1
Definition date:2020-09-21
Last modified:2021-01-01
Release date:2021-01-06
Identifier:tert-butyl (3S)-3-[4-(2-aminopyrimidin-5-yl)-2-(morpholin-4-yl)-5,6-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidine-1-carboxylate
VYP
VYP
Name:2-(morpholin-4-yl)[4,5'-bipyrimidin]-2'-amine
Formula:C12 H14 N6 O
SMILES:c2cnc(N1CCOCC1)nc2c3cnc(nc3)N
InChi:InChI=1S/C12H14N6O/c13-11-15-7-9(8-16-11)10-1-2-14-12(17-10)18-3-5-19-6-4-18/h1-2,7-8H,3-6H2,(H2,13,15,16)
Definition date:2020-09-22
Last modified:2021-01-01
Release date:2021-01-06
Identifier:2-(morpholin-4-yl)[4,5'-bipyrimidin]-2'-amine
EKL
EKL
Name:6-cyclobutyloxy-9-ethyl-~{N}-[(4-ethylsulfonylphenyl)methyl]carbazole-3-carboxamide
Formula:C28 H30 N2 O4 S
SMILES:CCn1c2ccc(OC3CCC3)cc2c4cc(ccc14)C(=O)NCc5ccc(cc5)[S](=O)(=O)CC
InChi:InChI=1S/C28H30N2O4S/c1-3-30-26-14-10-20(28(31)29-18-19-8-12-23(13-9-19)35(32,33)4-2)16-24(26)25-17-22(11-15-27(25)30)34-21-6-5-7-21/h8-17,21H,3-7,18H2,1-2H3,(H,29,31)
Definition date:2020-01-08
Last modified:2021-01-01
Release date:2021-01-06
Identifier:6-cyclobutyloxy-9-ethyl-~{N}-[(4-ethylsulfonylphenyl)methyl]carbazole-3-carboxamide
ENR
ENR
Name:9-ethyl-~{N}-[(4-ethylsulfonylphenyl)methyl]-6-propan-2-yloxy-carbazole-3-carboxamide
Formula:C27 H30 N2 O4 S
SMILES:CCn1c2ccc(OC(C)C)cc2c3cc(ccc13)C(=O)NCc4ccc(cc4)[S](=O)(=O)CC
InChi:InChI=1S/C27H30N2O4S/c1-5-29-25-13-9-20(15-23(25)24-16-21(33-18(3)4)10-14-26(24)29)27(30)28-17-19-7-11-22(12-8-19)34(31,32)6-2/h7-16,18H,5-6,17H2,1-4H3,(H,28,30)
Definition date:2020-01-17
Last modified:2021-01-01
Release date:2021-01-06
Identifier:9-ethyl-~{N}-[(4-ethylsulfonylphenyl)methyl]-6-propan-2-yloxy-carbazole-3-carboxamide
ENU
ENU
Name:6-cyclohexyloxy-9-ethyl-~{N}-[(4-ethylsulfonylphenyl)methyl]carbazole-3-carboxamide
Formula:C30 H34 N2 O4 S
SMILES:CCn1c2ccc(OC3CCCCC3)cc2c4cc(ccc14)C(=O)NCc5ccc(cc5)[S](=O)(=O)CC
InChi:InChI=1S/C30H34N2O4S/c1-3-32-28-16-12-22(30(33)31-20-21-10-14-25(15-11-21)37(34,35)4-2)18-26(28)27-19-24(13-17-29(27)32)36-23-8-6-5-7-9-23/h10-19,23H,3-9,20H2,1-2H3,(H,31,33)
Definition date:2020-01-17
Last modified:2021-01-01
Release date:2021-01-06
Identifier:6-cyclohexyloxy-9-ethyl-~{N}-[(4-ethylsulfonylphenyl)methyl]carbazole-3-carboxamide
EO0
EO0
Name:9-ethyl-~{N}-[(4-ethylsulfonylphenyl)methyl]carbazole-3-carboxamide
Formula:C24 H24 N2 O3 S
SMILES:CCn1c2ccccc2c3cc(ccc13)C(=O)NCc4ccc(cc4)[S](=O)(=O)CC
InChi:InChI=1S/C24H24N2O3S/c1-3-26-22-8-6-5-7-20(22)21-15-18(11-14-23(21)26)24(27)25-16-17-9-12-19(13-10-17)30(28,29)4-2/h5-15H,3-4,16H2,1-2H3,(H,25,27)
Definition date:2020-01-17
Last modified:2021-01-01
Release date:2021-01-06
Identifier:9-ethyl-~{N}-[(4-ethylsulfonylphenyl)methyl]carbazole-3-carboxamide
WZ6
WZ6
Name:1-[3-(2-ethoxyethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylic acid
Formula:C27 H31 F3 N2 O4
SMILES:CCOCCOc1cc2c(cc1n3c4ccc(cc4nc3C(F)(F)F)C(O)=O)C(C)(C)CCC2(C)C
InChi:InChI=1S/C27H31F3N2O4/c1-6-35-11-12-36-22-15-18-17(25(2,3)9-10-26(18,4)5)14-21(22)32-20-8-7-16(23(33)34)13-19(20)31-24(32)27(28,29)30/h7-8,13-15H,6,9-12H2,1-5H3,(H,33,34)
Definition date:2020-06-30
Last modified:2021-01-01
Release date:2021-01-06
Identifier:1-[3-(2-ethoxyethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylic acid
2JP
2JP
Name:4-(isoquinolin-3-ylamino)-4-oxobutanoic acid
Formula:C13 H12 N2 O3
SMILES:O=C(O)CCC(=O)Nc2ncc1ccccc1c2
InChi:InChI=1S/C13H12N2O3/c16-12(5-6-13(17)18)15-11-7-9-3-1-2-4-10(9)8-14-11/h1-4,7-8H,5-6H2,(H,17,18)(H,14,15,16)
Definition date:2013-11-06
Last modified:2020-12-25
Release date:2020-12-30
Identifier:4-(isoquinolin-3-ylamino)-4-oxobutanoic acid
QLH
QLH
Name:5-[(3~{R},5~{S})-3-azanyl-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile
Formula:C16 H15 F3 N4
SMILES:N[CH]1C[CH](CN(C1)c2ccc(C#N)c3ncccc23)C(F)(F)F
InChi:InChI=1S/C16H15F3N4/c17-16(18,19)11-6-12(21)9-23(8-11)14-4-3-10(7-20)15-13(14)2-1-5-22-15/h1-5,11-12H,6,8-9,21H2/t11-,12+/m0/s1
Definition date:2020-06-29
Last modified:2020-12-25
Release date:2020-12-30
Identifier:5-[(3~{R},5~{S})-3-azanyl-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile
QT7
QT7
Name:2-chloro-N-(2,2-dimethylpropyl)-N-[(3R)-1,1-dioxo-1lambda~6~-thiolan-3-yl]acetamide
Formula:C11 H20 Cl N O3 S
SMILES:N(CC(C)(C)C)(C1CCS(C1)(=O)=O)C(CCl)=O
InChi:InChI=1S/C11H20ClNO3S/c1-11(2,3)8-13(10(14)6-12)9-4-5-17(15,16)7-9/h9H,4-8H2,1-3H3/t9-/m1/s1
Definition date:2019-12-18
Last modified:2020-12-25
Release date:2020-12-30
Identifier:2-chloro-N-(2,2-dimethylpropyl)-N-[(3R)-1,1-dioxo-1lambda~6~-thiolan-3-yl]acetamide
QVA
QVA
Name:(2S,3R)-2-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-3-hydroxybutanedioic acid
Formula:C7 H11 N O7 S
SMILES:NC(CSC(C(O)=O)C(O)C(O)=O)C(O)=O
InChi:InChI=1S/C7H11NO7S/c8-2(5(10)11)1-16-4(7(14)15)3(9)6(12)13/h2-4,9H,1,8H2,(H,10,11)(H,12,13)(H,14,15)/t2-,3-,4-/m0/s1
Definition date:2019-12-20
Last modified:2020-12-25
Release date:2020-12-30
Identifier:(2S,3R)-2-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-3-hydroxybutanedioic acid
QX7
QX7
Name:N-acetyl-3-{[5-(fluorosulfonyl)-2-methylbenzene-1-carbonyl]amino}-L-alanine
Formula:C13 H15 F N2 O6 S
SMILES:c1c(c(ccc1S(=O)(=O)F)C)C(NCC(C(=O)O)NC(=O)C)=O
InChi:InChI=1S/C13H15FN2O6S/c1-7-3-4-9(23(14,21)22)5-10(7)12(18)15-6-11(13(19)20)16-8(2)17/h3-5,11H,6H2,1-2H3,(H,15,18)(H,16,17)(H,19,20)/t11-/m0/s1
Definition date:2020-01-10
Last modified:2020-12-25
Release date:2020-12-30
Identifier:N-acetyl-3-{[5-(fluorosulfonyl)-2-methylbenzene-1-carbonyl]amino}-L-alanine
R4Q
R4Q
Name:(3~{R})-1-[(2~{R})-2-[4-(2-chloranyl-4-fluoranyl-phenyl)-2-oxidanylidene-chromen-7-yl]oxypropanoyl]piperidine-3-carboxylic acid
Formula:C24 H21 Cl F N O6
SMILES:C[CH](Oc1ccc2c(OC(=O)C=C2c3ccc(F)cc3Cl)c1)C(=O)N4CCC[CH](C4)C(O)=O
InChi:InChI=1S/C24H21ClFNO6/c1-13(23(29)27-8-2-3-14(12-27)24(30)31)32-16-5-7-18-19(11-22(28)33-21(18)10-16)17-6-4-15(26)9-20(17)25/h4-7,9-11,13-14H,2-3,8,12H2,1H3,(H,30,31)/t13-,14-/m1/s1
Definition date:2020-09-01
Last modified:2020-12-25
Release date:2020-12-30
Identifier:(3~{R})-1-[(2~{R})-2-[4-(2-chloranyl-4-fluoranyl-phenyl)-2-oxidanylidene-chromen-7-yl]oxypropanoyl]piperidine-3-carboxylic acid
QAH
QAH
Name:[(2~{R},3~{R},4~{S},5~{S},6~{R})-2-[(3~{S})-2-azanylidene-3-oxidanyl-pent-4-enoxy]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-4-yl] hydrogen sulfate
Formula:C11 H19 N O10 S
SMILES:OC[CH]1O[CH](OCC(=N)[CH](O)C=C)[CH](O)[CH](O[S](O)(=O)=O)[CH]1O
InChi:InChI=1S/C11H19NO10S/c1-2-6(14)5(12)4-20-11-9(16)10(22-23(17,18)19)8(15)7(3-13)21-11/h2,6-16H,1,3-4H2,(H,17,18,19)/b12-5+/t6-,7+,8-,9+,10-,11+/m0/s1
Definition date:2020-05-30
Last modified:2020-12-25
Release date:2020-12-30
Identifier:[(2~{R},3~{R},4~{S},5~{S},6~{R})-2-[(3~{S})-2-azanylidene-3-oxidanyl-pent-4-enoxy]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-4-yl] hydrogen sulfate
FL0
FL0
Name:2-bromanyl-1-phenyl-ethanone
Formula:C8 H7 Br O
SMILES:BrCC(=O)c1ccccc1
InChi:InChI=1S/C8H7BrO/c9-6-8(10)7-4-2-1-3-5-7/h1-5H,6H2
Definition date:2020-06-01
Last modified:2020-12-25
Release date:2020-12-30
Identifier:2-bromanyl-1-phenyl-ethanone

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