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2V2
2V2
Name:1-{5-[3-(7-tert-butyl-4-oxoquinazolin-3(4H)-yl)-2-methylphenyl]-1-methyl-2-oxo-1,2-dihydropyridin-3-yl}-3-methylurea
Formula:C27 H29 N5 O3
SMILES:O=C1C(NC(=O)NC)=CC(=CN1C)c4cccc(N3C=Nc2cc(ccc2C3=O)C(C)(C)C)c4C
InChi:InChI=1S/C27H29N5O3/c1-16-19(17-12-22(30-26(35)28-5)25(34)31(6)14-17)8-7-9-23(16)32-15-29-21-13-18(27(2,3)4)10-11-20(21)24(32)33/h7-15H,1-6H3,(H2,28,30,35)
Definition date:2014-02-19
Last modified:2014-05-09
Release date:2014-05-14
Identifier:1-{5-[3-(7-tert-butyl-4-oxoquinazolin-3(4H)-yl)-2-methylphenyl]-1-methyl-2-oxo-1,2-dihydropyridin-3-yl}-3-methylurea
2V3
2V3
Name:6-cyclopropyl-2-[3-(5-{[5-(4-ethylpiperazin-1-yl)pyridin-2-yl]amino}-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-2-(hydroxymethyl)phenyl]-8-fluoroisoquinolin-1(2H)-one
Formula:C36 H37 F N6 O3
SMILES:Fc2cc(cc1C=CN(C(=O)c12)c3cccc(c3CO)C=4C=C(C(=O)N(C=4)C)Nc6ncc(N5CCN(CC)CC5)cc6)C7CC7
InChi:InChI=1S/C36H37FN6O3/c1-3-41-13-15-42(16-14-41)27-9-10-33(38-20-27)39-31-19-26(21-40(2)35(31)45)28-5-4-6-32(29(28)22-44)43-12-11-24-17-25(23-7-8-23)18-30(37)34(24)36(43)46/h4-6,9-12,17-21,23,44H,3,7-8,13-16,22H2,1-2H3,(H,38,39)
Definition date:2014-02-19
Last modified:2014-05-09
Release date:2014-05-14
Identifier:6-cyclopropyl-2-[3-(5-{[5-(4-ethylpiperazin-1-yl)pyridin-2-yl]amino}-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-2-(hydroxymethyl)phenyl]-8-fluoroisoquinolin-1(2H)-one
2WA
2WA
Name:(1S,8E)-1-{[(2S)-1-hydroxy-3-{[(1S)-1-hydroxypentadecyl]oxy}propan-2-yl]oxy}heptadec-8-en-1-ol
Formula:C35 H70 O5
SMILES:OC(OC(COC(O)CCCCCCCCCCCCCC)CO)CCCCCC/C=C/CCCCCCCC
InChi:InChI=1S/C35H70O5/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-35(38)40-33(31-36)32-39-34(37)29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,33-38H,3-16,19-32H2,1-2H3/b18-17+/t33-,34-,35-/m0/s1
Definition date:2014-01-29
Last modified:2014-05-09
Release date:2014-05-14
Identifier:(1S,8E)-1-{[(2S)-1-hydroxy-3-{[(1S)-1-hydroxypentadecyl]oxy}propan-2-yl]oxy}heptadec-8-en-1-ol
2WD
2WD
Name:(1R)-1-{[(2S)-3-hydroxy-2-{[(1R)-1-hydroxypentyl]oxy}propyl]oxy}hexan-1-ol
Formula:C14 H30 O5
SMILES:OC(OC(COC(O)CCCCC)CO)CCCC
InChi:InChI=1S/C14H30O5/c1-3-5-7-9-13(16)18-11-12(10-15)19-14(17)8-6-4-2/h12-17H,3-11H2,1-2H3/t12-,13+,14+/m0/s1
Definition date:2014-01-29
Last modified:2014-05-09
Release date:2014-05-14
Identifier:(1R)-1-{[(2S)-3-hydroxy-2-{[(1R)-1-hydroxypentyl]oxy}propyl]oxy}hexan-1-ol
2WH
2WH
Name:1-[6-(5-methoxypyridin-3-yl)-1,3-benzothiazol-2-yl]-3-[2-(1-propyl-1H-imidazol-4-yl)ethyl]urea
Formula:C22 H24 N6 O2 S
SMILES:O=C(NCCc1ncn(c1)CCC)Nc2nc3ccc(cc3s2)c4cc(OC)cnc4
InChi:InChI=1S/C22H24N6O2S/c1-3-8-28-13-17(25-14-28)6-7-24-21(29)27-22-26-19-5-4-15(10-20(19)31-22)16-9-18(30-2)12-23-11-16/h4-5,9-14H,3,6-8H2,1-2H3,(H2,24,26,27,29)
Definition date:2014-03-11
Last modified:2014-05-09
Release date:2014-05-14
Identifier:1-[6-(5-methoxypyridin-3-yl)-1,3-benzothiazol-2-yl]-3-[2-(1-propyl-1H-imidazol-4-yl)ethyl]urea
2WJ
2WJ
Name:N-[6-(pyridin-3-yl)-1,3-benzothiazol-2-yl]acetamide
Formula:C14 H11 N3 O S
SMILES:O=C(Nc1nc2ccc(cc2s1)c3cccnc3)C
InChi:InChI=1S/C14H11N3OS/c1-9(18)16-14-17-12-5-4-10(7-13(12)19-14)11-3-2-6-15-8-11/h2-8H,1H3,(H,16,17,18)
Definition date:2014-03-11
Last modified:2014-05-09
Release date:2014-05-14
Identifier:N-[6-(pyridin-3-yl)-1,3-benzothiazol-2-yl]acetamide
2WK
2WK
Name:N-[6-(5,6-dimethoxypyridin-3-yl)-1,3-benzothiazol-2-yl]acetamide
Formula:C16 H15 N3 O3 S
SMILES:O=C(Nc1nc2ccc(cc2s1)c3cc(OC)c(OC)nc3)C
InChi:InChI=1S/C16H15N3O3S/c1-9(20)18-16-19-12-5-4-10(7-14(12)23-16)11-6-13(21-2)15(22-3)17-8-11/h4-8H,1-3H3,(H,18,19,20)
Definition date:2014-03-11
Last modified:2014-05-09
Release date:2014-05-14
Identifier:N-[6-(5,6-dimethoxypyridin-3-yl)-1,3-benzothiazol-2-yl]acetamide
2WM
2WM
Name:(1S,8E)-1-{[(2S)-3-hydroxy-2-{[(1S)-1-hydroxyoctadecyl]oxy}propyl]oxy}octadec-8-en-1-ol
Formula:C39 H78 O5
SMILES:OC(OC(COC(O)CCCCCC/C=C/CCCCCCCCC)CO)CCCCCCCCCCCCCCCCC
InChi:InChI=1S/C39H78O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h19,21,37-42H,3-18,20,22-36H2,1-2H3/b21-19+/t37-,38-,39-/m0/s1
Definition date:2014-01-29
Last modified:2014-05-09
Release date:2014-05-14
Identifier:(1S,8E)-1-{[(2S)-3-hydroxy-2-{[(1S)-1-hydroxyoctadecyl]oxy}propyl]oxy}octadec-8-en-1-ol
2X4
2X4
Name:(4R,4a'S,10a'S)-7'-(5-chloropyridin-3-yl)-3',4',4a',10a'-tetrahydro-1'H-spiro[1,3-oxazole-4,5'-pyrano[3,4-b]chromen]-2-amine
Formula:C19 H18 Cl N3 O3
SMILES:Clc1cc(cnc1)c5cc3c(OC4COCCC4C32N=C(OC2)N)cc5
InChi:InChI=1S/C19H18ClN3O3/c20-13-5-12(7-22-8-13)11-1-2-16-15(6-11)19(10-25-18(21)23-19)14-3-4-24-9-17(14)26-16/h1-2,5-8,14,17H,3-4,9-10H2,(H2,21,23)/t14-,17-,19-/m1/s1
Definition date:2014-04-01
Last modified:2014-05-09
Release date:2014-05-14
Identifier:(4R,4a'S,10a'S)-7'-(5-chloropyridin-3-yl)-3',4',4a',10a'-tetrahydro-1'H-spiro[1,3-oxazole-4,5'-pyrano[3,4-b]chromen]-2-amine
2X5
2X5
Name:(4R,4a'R,10a'R)-7'-(5-chloropyridin-3-yl)-3',4',4a',10a'-tetrahydro-1'H-spiro[1,3-oxazole-4,5'-pyrano[3,4-b]chromen]-2-amine
Formula:C19 H18 Cl N3 O3
SMILES:Clc1cc(cnc1)c5cc3c(OC4COCCC4C32N=C(OC2)N)cc5
InChi:InChI=1S/C19H18ClN3O3/c20-13-5-12(7-22-8-13)11-1-2-16-15(6-11)19(10-25-18(21)23-19)14-3-4-24-9-17(14)26-16/h1-2,5-8,14,17H,3-4,9-10H2,(H2,21,23)/t14-,17-,19+/m0/s1
Definition date:2014-04-01
Last modified:2014-05-09
Release date:2014-05-14
Identifier:(4R,4a'R,10a'R)-7'-(5-chloropyridin-3-yl)-3',4',4a',10a'-tetrahydro-1'H-spiro[1,3-oxazole-4,5'-pyrano[3,4-b]chromen]-2-amine
L2E
L2E
Name:(2S)-2-(3,4-dihydroxyphenyl)-6-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5,7-dihydroxy-2,3-dihydro-4H-chromen-4-one
Formula:C25 H28 O6
SMILES:O=C2c3c(O)c(c(O)cc3OC(c1ccc(O)c(O)c1)C2)CC=C(/C)CCC=C(/C)C
InChi:InChI=1S/C25H28O6/c1-14(2)5-4-6-15(3)7-9-17-19(27)12-23-24(25(17)30)21(29)13-22(31-23)16-8-10-18(26)20(28)11-16/h5,7-8,10-12,22,26-28,30H,4,6,9,13H2,1-3H3/b15-7+/t22-/m0/s1
Definition date:2013-06-13
Last modified:2014-05-09
Release date:2014-05-14
Identifier:(2S)-2-(3,4-dihydroxyphenyl)-6-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5,7-dihydroxy-2,3-dihydro-4H-chromen-4-one
2ZC
2ZC
Name:O-{[4-(2-aminoethyl)phenyl]sulfonyl}-L-serine
Formula:C11 H16 N2 O5 S
SMILES:O=C(O)C(N)COS(=O)(=O)c1ccc(cc1)CCN
InChi:InChI=1S/C11H16N2O5S/c12-6-5-8-1-3-9(4-2-8)19(16,17)18-7-10(13)11(14)15/h1-4,10H,5-7,12-13H2,(H,14,15)/t10-/m0/s1
Definition date:2014-05-01
Last modified:2014-05-09
Release date:2014-05-14
Identifier:O-{[4-(2-aminoethyl)phenyl]sulfonyl}-L-serine
2ZQ
2ZQ
Name:8-nitroquinoline
Formula:C9 H6 N2 O2
SMILES:[O-][N+](=O)c1cccc2cccnc12
InChi:InChI=1S/C9H6N2O2/c12-11(13)8-5-1-3-7-4-2-6-10-9(7)8/h1-6H
Definition date:2013-09-20
Last modified:2014-05-09
Release date:2014-05-14
Identifier:8-nitroquinoline
2ZT
2ZT
Name:2-[(quinolin-7-yloxy)methyl]quinoline
Formula:C19 H14 N2 O
SMILES:n4c3cc(OCc1nc2ccccc2cc1)ccc3ccc4
InChi:InChI=1S/C19H14N2O/c1-2-6-18-14(4-1)7-9-16(21-18)13-22-17-10-8-15-5-3-11-20-19(15)12-17/h1-12H,13H2
Definition date:2013-09-20
Last modified:2014-05-09
Release date:2014-05-14
Identifier:2-[(quinolin-7-yloxy)methyl]quinoline
2ZU
2ZU
Name:2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}quinoline
Formula:C18 H14 N2 O S
SMILES:n3c4cc(OCc1nc2c(cc1)cccc2)ccc4sc3C
InChi:InChI=1S/C18H14N2OS/c1-12-19-17-10-15(8-9-18(17)22-12)21-11-14-7-6-13-4-2-3-5-16(13)20-14/h2-10H,11H2,1H3
Definition date:2013-09-23
Last modified:2014-05-09
Release date:2014-05-14
Identifier:2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}quinoline
2ZV
2ZV
Name:4-methyl-3-nitropyridin-2-amine
Formula:C6 H7 N3 O2
SMILES:O=[N+]([O-])c1c(ccnc1N)C
InChi:InChI=1S/C6H7N3O2/c1-4-2-3-8-6(7)5(4)9(10)11/h2-3H,1H3,(H2,7,8)
Definition date:2013-09-20
Last modified:2014-05-09
Release date:2014-05-14
Identifier:4-methyl-3-nitropyridin-2-amine
2ZX
2ZX
Name:6-chloropyrimidine-2,4-diamine
Formula:C4 H5 Cl N4
SMILES:Clc1nc(nc(N)c1)N
InChi:InChI=1S/C4H5ClN4/c5-2-1-3(6)9-4(7)8-2/h1H,(H4,6,7,8,9)
Definition date:2013-09-20
Last modified:2014-05-09
Release date:2014-05-14
Identifier:6-chloropyrimidine-2,4-diamine
1R2
1R2
Name:3-hydroxy-5-(3-nitrophenoxy)benzoic acid
Formula:C13 H9 N O6
SMILES:O=C(O)c2cc(Oc1cccc(c1)[N+]([O-])=O)cc(O)c2
InChi:InChI=1S/C13H9NO6/c15-10-4-8(13(16)17)5-12(7-10)20-11-3-1-2-9(6-11)14(18)19/h1-7,15H,(H,16,17)
Definition date:2013-05-02
Last modified:2014-05-09
Release date:2014-05-14
Identifier:3-hydroxy-5-(3-nitrophenoxy)benzoic acid
MRW
MRW
Name:7-chloroquinolin-4-ol
Formula:C9 H6 Cl N O
SMILES:Clc1cc2nccc(O)c2cc1
InChi:InChI=1S/C9H6ClNO/c10-6-1-2-7-8(5-6)11-4-3-9(7)12/h1-5H,(H,11,12)
Definition date:2013-09-20
Last modified:2014-05-09
Release date:2014-05-14
Identifier:7-chloroquinolin-4-ol
6DH
6DH
Name:3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]propan-1-ol
Formula:C11 H11 F3 N2 O
SMILES:FC(F)(F)c1ccc2nc(nc2c1)CCCO
InChi:InChI=1S/C11H11F3N2O/c12-11(13,14)7-3-4-8-9(6-7)16-10(15-8)2-1-5-17/h3-4,6,17H,1-2,5H2,(H,15,16)
Definition date:2013-12-13
Last modified:2014-05-09
Release date:2014-05-14
Identifier:3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]propan-1-ol
3WM
3WM
Name:(1S,8E,1'R,8'Z)-1,1'-{[(2S)-3-hydroxypropane-1,2-diyl]bis(oxy)}bisoctadec-8-en-1-ol
Formula:C39 H76 O5
SMILES:OC(OC(COC(O)CCCCCCC=C/CCCCCCCCC)CO)CCCCCC/C=C/CCCCCCCCC
InChi:InChI=1S/C39H76O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h19-22,37-42H,3-18,23-36H2,1-2H3/b21-19-,22-20+/t37-,38+,39-/m0/s1
Definition date:2014-01-29
Last modified:2014-05-09
Release date:2014-05-14
Identifier:(1S,8E,1'R,8'Z)-1,1'-{[(2S)-3-hydroxypropane-1,2-diyl]bis(oxy)}bisoctadec-8-en-1-ol
436
436
Name:(2S)-N-{(2R)-1-[(2R,4S)-2-{[6,6'-difluoro-3'-({(2R,4S)-4-hydroxy-1-[(2S)-2-{[(2S)-2-(methylamino)propanoyl]amino}butanoyl]pyrrolidin-2-yl}methyl)-1H,1'H-2,2'-biindol-3-yl]methyl}-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl}-2-(methylamino)propanamide
Formula:C42 H56 F2 N8 O6
SMILES:O=C(N6C(Cc5c1ccc(F)cc1nc5c3c(c2ccc(F)cc2n3)CC4N(C(=O)C(NC(=O)C(NC)C)CC)CC(O)C4)CC(O)C6)C(NC(=O)C(NC)C)CC
InChi:InChI=1S/C42H56F2N8O6/c1-7-33(49-39(55)21(3)45-5)41(57)51-19-27(53)15-25(51)17-31-29-11-9-23(43)13-35(29)47-37(31)38-32(30-12-10-24(44)14-36(30)48-38)18-26-16-28(54)20-52(26)42(58)34(8-2)50-40(56)22(4)46-6/h9-14,21-22,25-28,33-34,45-48,53-54H,7-8,15-20H2,1-6H3,(H,49,55)(H,50,56)/t21-,22-,25-,26-,27-,28-,33-,34+/m0/s1
Definition date:2013-05-22
Last modified:2014-05-09
Release date:2014-05-14
Identifier:(2S)-N-{(2R)-1-[(2R,4S)-2-{[6,6'-difluoro-3'-({(2R,4S)-4-hydroxy-1-[(2S)-2-{[(2S)-2-(methylamino)propanoyl]amino}butanoyl]pyrrolidin-2-yl}methyl)-1H,1'H-2,2'-biindol-3-yl]methyl}-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl}-2-(methylamino)propanamide (non-preferred name)
481
481
Name:4-tert-butyl-N-{3-[8-({4-[(4-methylpiperazin-1-yl)carbonyl]phenyl}amino)imidazo[1,2-a]pyrazin-6-yl]phenyl}benzamide
Formula:C35 H37 N7 O2
SMILES:O=C(N1CCN(C)CC1)c6ccc(Nc5nc(c3cccc(NC(=O)c2ccc(cc2)C(C)(C)C)c3)cn4ccnc45)cc6
InChi:InChI=1S/C35H37N7O2/c1-35(2,3)27-12-8-24(9-13-27)33(43)38-29-7-5-6-26(22-29)30-23-42-17-16-36-32(42)31(39-30)37-28-14-10-25(11-15-28)34(44)41-20-18-40(4)19-21-41/h5-17,22-23H,18-21H2,1-4H3,(H,37,39)(H,38,43)
Definition date:2014-02-19
Last modified:2014-05-09
Release date:2014-05-14
Identifier:4-tert-butyl-N-{3-[8-({4-[(4-methylpiperazin-1-yl)carbonyl]phenyl}amino)imidazo[1,2-a]pyrazin-6-yl]phenyl}benzamide
6NT
6NT
Name:6-NITROBENZOTRIAZOLE
Formula:C6 H4 N4 O2
SMILES:[O-][N+](=O)c1ccc2nnnc2c1
InChi:InChI=1S/C6H4N4O2/c11-10(12)4-1-2-5-6(3-4)8-9-7-5/h1-3H,(H,7,8,9)
Definition date:2013-06-06
Last modified:2014-05-09
Release date:2013-10-16
Identifier:6-nitro-1H-benzotriazole
2D0
2D0
Name:4-chloro-1,3-benzothiazol-2-amine
Formula:C7 H5 Cl N2 S
SMILES:Clc2cccc1sc(nc12)N
InChi:InChI=1S/C7H5ClN2S/c8-4-2-1-3-5-6(4)10-7(9)11-5/h1-3H,(H2,9,10)
Definition date:2013-09-23
Last modified:2014-05-09
Release date:2014-05-14
Identifier:4-chloro-1,3-benzothiazol-2-amine

223532

数据于2024-08-07公开中

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