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E0P
E0P
Name:ethyl 2-amino-5-oxo-7-(propan-2-yl)-5H-[1]benzopyrano[2,3-b]pyridine-3-carboxylate
Formula:C18 H18 N2 O4
SMILES:CCOC(c3cc2C(=O)c1cc(C(C)C)ccc1Oc2nc3N)=O
InChi:InChI=1S/C18H18N2O4/c1-4-23-18(22)13-8-12-15(21)11-7-10(9(2)3)5-6-14(11)24-17(12)20-16(13)19/h5-9H,4H2,1-3H3,(H2,19,20)
Definition date:2017-11-20
Last modified:2018-09-21
Release date:2018-09-26
Identifier:ethyl 2-amino-5-oxo-7-(propan-2-yl)-5H-[1]benzopyrano[2,3-b]pyridine-3-carboxylate
E0S
E0S
Name:2-amino-5-oxo-7-(propan-2-yl)-N-(1H-tetrazol-5-yl)-5H-[1]benzopyrano[2,3-b]pyridine-3-carboxamide
Formula:C17 H15 N7 O3
SMILES:CC(C)c4ccc1c(C(c2c(O1)nc(c(c2)C(Nc3nnnn3)=O)N)=O)c4
InChi:InChI=1S/C17H15N7O3/c1-7(2)8-3-4-12-9(5-8)13(25)10-6-11(14(18)19-16(10)27-12)15(26)20-17-21-23-24-22-17/h3-7H,1-2H3,(H2,18,19)(H2,20,21,22,23,24,26)
Definition date:2017-11-20
Last modified:2018-09-21
Release date:2018-09-26
Identifier:2-amino-5-oxo-7-(propan-2-yl)-N-(1H-tetrazol-5-yl)-5H-[1]benzopyrano[2,3-b]pyridine-3-carboxamide
H4V
H4V
Name:methyl 2-{[(4-iodo-6-methoxypyrimidin-2-yl)carbamoyl]sulfamoyl}benzoate
Formula:C14 H13 I N4 O6 S
SMILES:Ic1cc(nc(n1)NC(=O)NS(=O)(c2ccccc2C(OC)=O)=O)OC
InChi:InChI=1S/C14H13IN4O6S/c1-24-11-7-10(15)16-13(17-11)18-14(21)19-26(22,23)9-6-4-3-5-8(9)12(20)25-2/h3-7H,1-2H3,(H2,16,17,18,19,21)
Definition date:2018-06-11
Last modified:2018-09-21
Release date:2018-09-26
Identifier:methyl 2-{[(4-iodo-6-methoxypyrimidin-2-yl)carbamoyl]sulfamoyl}benzoate
ELH
ELH
Name:2-naphthalen-1-yl-1,3-thiazole-4-carboxylic acid
Formula:C14 H9 N O2 S
SMILES:OC(=O)c1csc(n1)c2cccc3ccccc23
InChi:InChI=1S/C14H9NO2S/c16-14(17)12-8-18-13(15-12)11-7-3-5-9-4-1-2-6-10(9)11/h1-8H,(H,16,17)
Definition date:2018-03-26
Last modified:2018-09-21
Release date:2018-09-26
Identifier:2-naphthalen-1-yl-1,3-thiazole-4-carboxylic acid
9BL
9BL
Name:methyl (2E,6E)-8-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-2,6-dimethylocta-2,6-dienoate
Formula:C19 H23 Cl O5
SMILES:COC(=O)C(C)=[C@H]CCC(=[C@H]Cc1c(c(C=O)c(C)c(Cl)c1O)O)C
InChi:InChI=1S/C19H23ClO5/c1-11(6-5-7-12(2)19(24)25-4)8-9-14-17(22)15(10-21)13(3)16(20)18(14)23/h7-8,10,22-23H,5-6,9H2,1-4H3/b11-8+,12-7+
Definition date:2018-03-08
Last modified:2018-09-21
Release date:2018-09-26
Identifier:methyl (2E,6E)-8-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-2,6-dimethylocta-2,6-dienoate
9BO
9BO
Name:(2S,3E,7E)-9-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3,7-dimethylnona-3,7-dien-2-yl acetate
Formula:C21 H27 Cl O5
SMILES:CC(=O)OC(C)C(C)=[C@H]CCC(=[C@H]Cc1c(c(C=O)c(C)c(Cl)c1O)O)C
InChi:InChI=1S/C21H27ClO5/c1-12(7-6-8-13(2)15(4)27-16(5)24)9-10-17-20(25)18(11-23)14(3)19(22)21(17)26/h8-9,11,15,25-26H,6-7,10H2,1-5H3/b12-9+,13-8+/t15-/m0/s1
Definition date:2018-03-08
Last modified:2018-09-21
Release date:2018-09-26
Identifier:(2S,3E,7E)-9-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3,7-dimethylnona-3,7-dien-2-yl acetate
9BR
9BR
Name:3-chloro-4,6-dihydroxy-2-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]benzaldehyde
Formula:C23 H31 Cl O3
SMILES:CC(C)=[C@H]CCC(C)=[C@H]CCC(=[C@H]Cc1c(c(C=O)c(C)c(Cl)c1O)O)C
InChi:InChI=1S/C23H31ClO3/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-19-22(26)20(14-25)18(5)21(24)23(19)27/h8,10,12,14,26-27H,6-7,9,11,13H2,1-5H3/b16-10+,17-12+
Definition date:2018-03-08
Last modified:2018-09-21
Release date:2018-09-26
Identifier:3-chloro-4,6-dihydroxy-2-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]benzaldehyde
9BU
9BU
Name:(2E,6E)-8-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3,6-dimethylocta-2,6-dien-1-yl 2-methylpropanoate
Formula:C22 H29 Cl O5
SMILES:CC(C)C(=O)OC[C@H]=C(C)CCC(=CCc1c(c(C=O)c(C)c(Cl)c1O)O)C
InChi:InChI=1S/C22H29ClO5/c1-13(2)22(27)28-11-10-15(4)7-6-14(3)8-9-17-20(25)18(12-24)16(5)19(23)21(17)26/h8,10,12-13,25-26H,6-7,9,11H2,1-5H3/b14-8+,15-10+
Definition date:2018-03-08
Last modified:2018-09-21
Release date:2018-09-26
Identifier:(2E,6E)-8-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3,6-dimethylocta-2,6-dien-1-yl 2-methylpropanoate
9BX
9BX
Name:3-chloro-4,6-dihydroxy-5-[(2Z,6Z,8E)-11-hydroxy-3,7,11-trimethyl-10-oxododeca-2,6,8-trien-1-yl]-2-methylbenzaldehyde
Formula:C23 H29 Cl O5
SMILES:CC(C)(C(C=CC(C)=[C@H]CCC(C)=[C@H]Cc1c(c(c(c(c1O)C=O)C)Cl)O)=O)O
InChi:InChI=1S/C23H29ClO5/c1-14(7-6-8-15(2)10-12-19(26)23(4,5)29)9-11-17-21(27)18(13-25)16(3)20(24)22(17)28/h8-10,12-13,27-29H,6-7,11H2,1-5H3/b12-10+,14-9-,15-8-
Definition date:2018-03-08
Last modified:2018-09-21
Release date:2018-09-26
Identifier:3-chloro-4,6-dihydroxy-5-[(2Z,6Z,8E)-11-hydroxy-3,7,11-trimethyl-10-oxododeca-2,6,8-trien-1-yl]-2-methylbenzaldehyde
9KO
9KO
Name:N-{3-[7-{[6-(4-acetylpiperazin-1-yl)pyridin-3-yl]amino}-1-methyl-2-oxo-1,4-dihydropyrimido[4,5-d]pyrimidin-3(2H)-yl]-4-methylphenyl}-3-(trifluoromethyl)benzamide
Formula:C33 H32 F3 N9 O3
SMILES:c6cc(C(F)(F)F)cc(C(=O)Nc1ccc(c(c1)N5C(N(C)c4nc(Nc2cnc(cc2)N3CCN(C(C)=O)CC3)ncc4C5)=O)C)c6
InChi:InChI=1S/C33H32F3N9O3/c1-20-7-8-25(39-30(47)22-5-4-6-24(15-22)33(34,35)36)16-27(20)45-19-23-17-38-31(41-29(23)42(3)32(45)48)40-26-9-10-28(37-18-26)44-13-11-43(12-14-44)21(2)46/h4-10,15-18H,11-14,19H2,1-3H3,(H,39,47)(H,38,40,41)
Definition date:2018-05-21
Last modified:2018-09-21
Release date:2018-09-26
Identifier:N-{3-[7-{[6-(4-acetylpiperazin-1-yl)pyridin-3-yl]amino}-1-methyl-2-oxo-1,4-dihydropyrimido[4,5-d]pyrimidin-3(2H)-yl]-4-methylphenyl}-3-(trifluoromethyl)benzamide
9M3
9M3
Name:N-[3-(4-amino-6-{[4-(morpholine-4-carbonyl)phenyl]amino}-1,3,5-triazin-2-yl)-2-methylphenyl]-4-tert-butylbenzamide
Formula:C32 H35 N7 O3
SMILES:c1cc(c(C)c(c1)NC(=O)c2ccc(C(C)(C)C)cc2)c3nc(nc(n3)Nc4ccc(cc4)C(=O)N5CCOCC5)N
InChi:InChI=1S/C32H35N7O3/c1-20-25(6-5-7-26(20)35-28(40)21-8-12-23(13-9-21)32(2,3)4)27-36-30(33)38-31(37-27)34-24-14-10-22(11-15-24)29(41)39-16-18-42-19-17-39/h5-15H,16-19H2,1-4H3,(H,35,40)(H3,33,34,36,37,38)
Definition date:2018-05-31
Last modified:2018-09-21
Release date:2018-09-26
Identifier:N-[3-(4-amino-6-{[4-(morpholine-4-carbonyl)phenyl]amino}-1,3,5-triazin-2-yl)-2-methylphenyl]-4-tert-butylbenzamide
8UL
8UL
Name:1-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-fluoranyl-phenyl]piperidine-4-carboxylic acid
Formula:C23 H26 F N5 O3
SMILES:CC(C)[C]1(c2cc(F)cc(c2)N3CCC(CC3)C(O)=O)C(=C(N)Oc4n[nH]c(C)c14)C#N
InChi:InChI=1S/C23H26FN5O3/c1-12(2)23(18(11-25)20(26)32-21-19(23)13(3)27-28-21)15-8-16(24)10-17(9-15)29-6-4-14(5-7-29)22(30)31/h8-10,12,14H,4-7,26H2,1-3H3,(H,27,28)(H,30,31)/t23-/m0/s1
Definition date:2017-09-26
Last modified:2018-09-21
Release date:2018-09-26
Identifier:1-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-fluoranyl-phenyl]piperidine-4-carboxylic acid
8UR
8UR
Name:2-[1-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-(trifluoromethyl)phenyl]piperidin-4-yl]ethanoic acid
Formula:C25 H28 F3 N5 O3
SMILES:CC(C)[C]1(c2cc(cc(c2)C(F)(F)F)N3CCC(CC3)CC(O)=O)C(=C(N)Oc4n[nH]c(C)c14)C#N
InChi:InChI=1S/C25H28F3N5O3/c1-13(2)24(19(12-29)22(30)36-23-21(24)14(3)31-32-23)16-9-17(25(26,27)28)11-18(10-16)33-6-4-15(5-7-33)8-20(34)35/h9-11,13,15H,4-8,30H2,1-3H3,(H,31,32)(H,34,35)/t24-/m0/s1
Definition date:2017-09-26
Last modified:2018-09-21
Release date:2018-09-26
Identifier:2-[1-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-(trifluoromethyl)phenyl]piperidin-4-yl]ethanoic acid
8UU
8UU
Name:3-[1-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-(trifluoromethyl)phenyl]piperidin-4-yl]propanoic acid
Formula:C26 H30 F3 N5 O3
SMILES:CC(C)[C]1(c2cc(cc(c2)C(F)(F)F)N3CCC(CC3)CCC(O)=O)C(=C(N)Oc4n[nH]c(C)c14)C#N
InChi:InChI=1S/C26H30F3N5O3/c1-14(2)25(20(13-30)23(31)37-24-22(25)15(3)32-33-24)17-10-18(26(27,28)29)12-19(11-17)34-8-6-16(7-9-34)4-5-21(35)36/h10-12,14,16H,4-9,31H2,1-3H3,(H,32,33)(H,35,36)/t25-/m0/s1
Definition date:2017-09-26
Last modified:2018-09-21
Release date:2018-09-26
Identifier:3-[1-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-(trifluoromethyl)phenyl]piperidin-4-yl]propanoic acid
T93
T93
Name:[[(4-hexoxypyridin-2-yl)amino]-phosphono-methyl]phosphonic acid
Formula:C12 H22 N2 O7 P2
SMILES:CCCCCCOc1ccnc(NC([P](O)(O)=O)[P](O)(O)=O)c1
InChi:InChI=1S/C12H22N2O7P2/c1-2-3-4-5-8-21-10-6-7-13-11(9-10)14-12(22(15,16)17)23(18,19)20/h6-7,9,12H,2-5,8H2,1H3,(H,13,14)(H2,15,16,17)(H2,18,19,20)
Definition date:2017-10-03
Last modified:2018-09-21
Release date:2018-09-26
Identifier:[[(4-hexoxypyridin-2-yl)amino]-phosphono-methyl]phosphonic acid
CGD
CGD
Name:1,3-benzothiazol-2-ol
Formula:C7 H5 N O S
SMILES:c1ccc2c(c1)sc(O)n2
InChi:InChI=1S/C7H5NOS/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)
Definition date:2017-09-22
Last modified:2018-09-21
Release date:2018-09-26
Identifier:1,3-benzothiazol-2-ol
CGY
CGY
Name:(1R)-1,4-anhydro-2-deoxy-1-[2,6-diamino-5-(dihydroxyamino)pyridin-3-yl]-5-O-phosphono-D-erythro-pentitol
Formula:C10 H17 N4 O8 P
SMILES:c1(cc(c(N)nc1N)N(O)O)C2OC(C(C2)O)COP(=O)(O)O
InChi:InChI=1S/C10H17N4O8P/c11-9-4(1-5(14(16)17)10(12)13-9)7-2-6(15)8(22-7)3-21-23(18,19)20/h1,6-8,15-17H,2-3H2,(H4,11,12,13)(H2,18,19,20)/t6-,7+,8+/m0/s1
Definition date:2017-09-22
Last modified:2018-09-14
Release date:2018-09-19
Identifier:(1R)-1,4-anhydro-2-deoxy-1-[2,6-diamino-5-(dihydroxyamino)pyridin-3-yl]-5-O-phosphono-D-erythro-pentitol
CJ1
CJ1
Name:7-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diol
Formula:C11 H14 N3 O8 P
SMILES:c3(nc2n(C1CC(C(COP(O)(=O)O)O1)O)ccc2c(n3)O)O
InChi:InChI=1S/C11H14N3O8P/c15-6-3-8(22-7(6)4-21-23(18,19)20)14-2-1-5-9(14)12-11(17)13-10(5)16/h1-2,6-8,15H,3-4H2,(H2,18,19,20)(H2,12,13,16,17)/t6-,7+,8+/m0/s1
Definition date:2017-09-22
Last modified:2018-09-14
Release date:2018-09-19
Identifier:7-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diol
CJ8
CJ8
Name:(2~{R},3~{R})-2,3-bis(oxidanyl)-~{N},~{N}'-dipropyl-butanediamide
Formula:C10 H20 N2 O4
SMILES:CCCNC(=O)[CH](O)[CH](O)C(=O)NCCC
InChi:InChI=1S/C10H20N2O4/c1-3-5-11-9(15)7(13)8(14)10(16)12-6-4-2/h7-8,13-14H,3-6H2,1-2H3,(H,11,15)(H,12,16)/t7-,8-/m1/s1
Definition date:2017-11-28
Last modified:2018-09-14
Release date:2018-09-19
Identifier:(2~{R},3~{R})-2,3-bis(oxidanyl)-~{N},~{N}'-dipropyl-butanediamide
CJE
CJE
Name:ethyl (2~{R})-2-methyl-3-oxidanylidene-butanoate
Formula:C7 H12 O3
SMILES:CCOC(=O)[CH](C)C(C)=O
InChi:InChI=1S/C7H12O3/c1-4-10-7(9)5(2)6(3)8/h5H,4H2,1-3H3/t5-/m1/s1
Definition date:2017-11-28
Last modified:2018-09-14
Release date:2018-09-19
Identifier:ethyl (2~{R})-2-methyl-3-oxidanylidene-butanoate
FJ7
FJ7
Name:(1S,3R)-1-(3-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylic acid
Formula:C30 H31 F N4 O3
SMILES:c1cccc(c1N2CCN(CC2)Cc3c(OC)ccc(c3)C6c5c(c4ccccc4n5)CC(N6)C(=O)O)F
InChi:InChI=1S/C30H31FN4O3/c1-38-27-11-10-19(16-20(27)18-34-12-14-35(15-13-34)26-9-5-3-7-23(26)31)28-29-22(17-25(33-28)30(36)37)21-6-2-4-8-24(21)32-29/h2-11,16,25,28,32-33H,12-15,17-18H2,1H3,(H,36,37)/t25-,28+/m1/s1
Definition date:2018-04-02
Last modified:2018-09-14
Release date:2018-09-19
Identifier:(1S,3R)-1-(3-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylic acid
FKG
FKG
Name:3-(hydroxymethyl)-6-methyl-1-{(1S)-1-[4-(trifluoromethyl)phenyl]ethyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
Formula:C16 H15 F3 N4 O2
SMILES:c2(nn(C(c1ccc(C(F)(F)F)cc1)C)c3c2C(=O)NC(C)=N3)CO
InChi:InChI=1S/C16H15F3N4O2/c1-8(10-3-5-11(6-4-10)16(17,18)19)23-14-13(12(7-24)22-23)15(25)21-9(2)20-14/h3-6,8,24H,7H2,1-2H3,(H,20,21,25)/t8-/m0/s1
Definition date:2018-04-06
Last modified:2018-09-14
Release date:2018-09-19
Identifier:3-(hydroxymethyl)-6-methyl-1-{(1S)-1-[4-(trifluoromethyl)phenyl]ethyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
FKJ
FKJ
Name:3-(hydroxymethyl)-1-{(1S)-1-[4-(trifluoromethyl)phenyl]ethyl}-1H-pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione
Formula:C15 H13 F3 N4 O3
SMILES:c2(nn(C(c1ccc(C(F)(F)F)cc1)C)c3c2C(=O)NC(N3)=O)CO
InChi:InChI=1S/C15H13F3N4O3/c1-7(8-2-4-9(5-3-8)15(16,17)18)22-12-11(10(6-23)21-22)13(24)20-14(25)19-12/h2-5,7,23H,6H2,1H3,(H2,19,20,24,25)/t7-/m0/s1
Definition date:2018-04-06
Last modified:2018-09-14
Release date:2018-09-19
Identifier:3-(hydroxymethyl)-1-{(1S)-1-[4-(trifluoromethyl)phenyl]ethyl}-1H-pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione
FKV
FKV
Name:3-(2,2,2-trifluoroethyl)-1-{(1S)-1-[4-(trifluoromethyl)phenyl]ethyl}-1H-pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione
Formula:C16 H12 F6 N4 O2
SMILES:c2(nn(C(c1ccc(C(F)(F)F)cc1)C)c3c2C(=O)NC(N3)=O)CC(F)(F)F
InChi:InChI=1S/C16H12F6N4O2/c1-7(8-2-4-9(5-3-8)16(20,21)22)26-12-11(13(27)24-14(28)23-12)10(25-26)6-15(17,18)19/h2-5,7H,6H2,1H3,(H2,23,24,27,28)/t7-/m0/s1
Definition date:2018-04-06
Last modified:2018-09-14
Release date:2018-09-19
Identifier:3-(2,2,2-trifluoroethyl)-1-{(1S)-1-[4-(trifluoromethyl)phenyl]ethyl}-1H-pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione
FMW
FMW
Name:~{N}8-(2,2-dimethylpropyl)-~{N}2-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-methyl-pyrido[3,4-d]pyrimidine-2,8-diamine
Formula:C24 H30 N8 O
SMILES:CCOc1cc(ccc1Nc2ncc3cc(C)nc(NCC(C)(C)C)c3n2)c4nncn4C
InChi:InChI=1S/C24H30N8O/c1-7-33-19-11-16(22-31-27-14-32(22)6)8-9-18(19)29-23-25-12-17-10-15(2)28-21(20(17)30-23)26-13-24(3,4)5/h8-12,14H,7,13H2,1-6H3,(H,26,28)(H,25,29,30)
Definition date:2018-07-20
Last modified:2018-09-14
Release date:2018-09-19
Identifier:~{N}8-(2,2-dimethylpropyl)-~{N}2-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-methyl-pyrido[3,4-d]pyrimidine-2,8-diamine

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数据于2025-04-16公开中

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