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8K9
8K9
Name:(1~{R},9~{S})-11-[(2~{R})-3-[2,4-bis(2-methylbutan-2-yl)phenoxy]-2-oxidanyl-propyl]-7,11-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4-dien-6-one
Formula:C30 H44 N2 O3
SMILES:CCC(C)(C)c1ccc(OC[CH](O)CN2C[CH]3C[CH](C2)C4=CC=CC(=O)N4C3)c(c1)C(C)(C)CC
InChi:InChI=1S/C30H44N2O3/c1-7-29(3,4)23-12-13-27(25(15-23)30(5,6)8-2)35-20-24(33)19-31-16-21-14-22(18-31)26-10-9-11-28(34)32(26)17-21/h9-13,15,21-22,24,33H,7-8,14,16-20H2,1-6H3/t21-,22+,24+/m0/s1
Definition date:2017-07-24
Last modified:2018-07-20
Release date:2018-07-25
Identifier:(1~{R},9~{S})-11-[(2~{R})-3-[2,4-bis(2-methylbutan-2-yl)phenoxy]-2-oxidanyl-propyl]-7,11-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4-dien-6-one
8LU
8LU
Name:(2R)-N-[4-[(3-chloranyl-4-fluoranyl-phenyl)amino]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]-1-(2-fluoranylethanoyl)pyrrolidine-2-carboxamide
Formula:C28 H31 Cl F2 N6 O4
SMILES:FCC(=O)N1CCC[CH]1C(=O)Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2OCCCN5CCOCC5
InChi:InChI=1S/C28H31ClF2N6O4/c29-20-13-18(4-5-21(20)31)34-27-19-14-23(35-28(39)24-3-1-7-37(24)26(38)16-30)25(15-22(19)32-17-33-27)41-10-2-6-36-8-11-40-12-9-36/h4-5,13-15,17,24H,1-3,6-12,16H2,(H,35,39)(H,32,33,34)/t24-/m1/s1
Definition date:2017-08-02
Last modified:2018-07-20
Release date:2018-07-25
Identifier:(2~{R})-~{N}-[4-[(3-chloranyl-4-fluoranyl-phenyl)amino]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]-1-(2-fluoranylethanoyl)pyrrolidine-2-carboxamide
DWG
DWG
Name:(6aS,7S,9S,10aS)-7-methyl-8-oxo-10a-phenyl-2-(phenylamino)-5,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinazoline-9-carbonitrile
Formula:C26 H24 N4 O
SMILES:C4(=O)C(C#N)CC5(c1ccccc1)c3c(cnc(Nc2ccccc2)n3)CCC5C4C
InChi:InChI=1S/C26H24N4O/c1-17-22-13-12-18-16-28-25(29-21-10-6-3-7-11-21)30-24(18)26(22,14-19(15-27)23(17)31)20-8-4-2-5-9-20/h2-11,16-17,19,22H,12-14H2,1H3,(H,28,29,30)/t17-,19?,22-,26+/m0/s1
Definition date:2017-11-10
Last modified:2018-07-20
Release date:2018-07-25
Identifier:(6aS,7S,9S,10aS)-7-methyl-8-oxo-10a-phenyl-2-(phenylamino)-5,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinazoline-9-carbonitrile
DWJ
DWJ
Name:(5aS,6S,8S,9aS)-2-(benzenecarbonyl)-6-methyl-7-oxo-9a-phenyl-4,5,5a,6,7,8,9,9a-octahydro-2H-benzo[g]indazole-8-carbonitrile
Formula:C26 H23 N3 O2
SMILES:C1(C(=O)C(C3C(C1)(c2ccccc2)c5c(CC3)cn(C(c4ccccc4)=O)n5)C)C#N
InChi:InChI=1S/C26H23N3O2/c1-17-22-13-12-19-16-29(25(31)18-8-4-2-5-9-18)28-24(19)26(22,14-20(15-27)23(17)30)21-10-6-3-7-11-21/h2-11,16-17,20,22H,12-14H2,1H3/t17-,20-,22-,26+/m0/s1
Definition date:2017-11-10
Last modified:2018-07-20
Release date:2018-07-25
Identifier:(5aS,6S,8S,9aS)-2-(benzenecarbonyl)-6-methyl-7-oxo-9a-phenyl-4,5,5a,6,7,8,9,9a-octahydro-2H-benzo[g]indazole-8-carbonitrile
DWM
DWM
Name:(7R)-1-[(4-fluorophenyl)methyl]-N-{3-[(1R)-1-hydroxyethyl]phenyl}-7-methyl-5-(1H-pyrrole-2-carbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide
Formula:C28 H28 F N5 O3
SMILES:n4c(C(Nc1cccc(c1)C(C)O)=O)c3CN(C(c2cccn2)=O)CC(c3n4Cc5ccc(F)cc5)C
InChi:InChI=1S/C28H28FN5O3/c1-17-14-33(28(37)24-7-4-12-30-24)16-23-25(27(36)31-22-6-3-5-20(13-22)18(2)35)32-34(26(17)23)15-19-8-10-21(29)11-9-19/h3-13,17-18,30,35H,14-16H2,1-2H3,(H,31,36)/t17-,18-/m1/s1
Definition date:2017-11-10
Last modified:2018-07-20
Release date:2018-07-25
Identifier:(7R)-1-[(4-fluorophenyl)methyl]-N-{3-[(1R)-1-hydroxyethyl]phenyl}-7-methyl-5-(1H-pyrrole-2-carbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide
DWP
DWP
Name:(6aS,7S,9R,10aS)-7,10a-dimethyl-8-oxo-2-(phenylamino)-5,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinazoline-9-carbonitrile
Formula:C21 H22 N4 O
SMILES:C2Cc1cnc(nc1C3(CC(C(C(C23)C)=O)C#N)C)Nc4ccccc4
InChi:InChI=1S/C21H22N4O/c1-13-17-9-8-14-12-23-20(24-16-6-4-3-5-7-16)25-19(14)21(17,2)10-15(11-22)18(13)26/h3-7,12-13,15,17H,8-10H2,1-2H3,(H,23,24,25)/t13-,15+,17-,21-/m0/s1
Definition date:2017-11-10
Last modified:2018-07-20
Release date:2018-07-25
Identifier:(6aS,7S,9R,10aS)-7,10a-dimethyl-8-oxo-2-(phenylamino)-5,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinazoline-9-carbonitrile
DWS
DWS
Name:3-[(6aS,7S,9S,10aS)-9-cyano-7-methyl-8-oxo-2-(phenylamino)-6,6a,7,8,9,10-hexahydrobenzo[h]quinazolin-10a(5H)-yl]benzoic acid
Formula:C27 H24 N4 O3
SMILES:c1c(cc(cc1)C45c2c(cnc(n2)Nc3ccccc3)CCC4C(C(C(C5)C#N)=O)C)C(=O)O
InChi:InChI=1S/C27H24N4O3/c1-16-22-11-10-18-15-29-26(30-21-8-3-2-4-9-21)31-24(18)27(22,13-19(14-28)23(16)32)20-7-5-6-17(12-20)25(33)34/h2-9,12,15-16,19,22H,10-11,13H2,1H3,(H,33,34)(H,29,30,31)/t16-,19-,22-,27+/m0/s1
Definition date:2017-11-10
Last modified:2018-07-20
Release date:2018-07-25
Identifier:3-[(6aS,7S,9S,10aS)-9-cyano-7-methyl-8-oxo-2-(phenylamino)-6,6a,7,8,9,10-hexahydrobenzo[h]quinazolin-10a(5H)-yl]benzoic acid
E0V
E0V
Name:4-(4-beta-D-glucopyranuronosylpiperazin-1-yl)-2,7-bis(methylamino)pyrido[3',2':4,5]thieno[3,2-d]pyrimidine
Formula:C21 H27 N7 O6 S
SMILES:C5(O)C(C(C(N1CCN(CC1)c4c3c(c2ccc(nc2s3)NC)nc(NC)n4)OC5C(=O)O)O)O
InChi:InChI=1S/C21H27N7O6S/c1-22-10-4-3-9-11-16(35-18(9)24-10)17(26-21(23-2)25-11)27-5-7-28(8-6-27)19-14(31)12(29)13(30)15(34-19)20(32)33/h3-4,12-15,19,29-31H,5-8H2,1-2H3,(H,22,24)(H,32,33)(H,23,25,26)/t12-,13-,14+,15-,19+/m0/s1
Definition date:2017-11-21
Last modified:2018-07-20
Release date:2018-07-25
Identifier:4-(4-beta-D-glucopyranuronosylpiperazin-1-yl)-2,7-bis(methylamino)pyrido[3',2':4,5]thieno[3,2-d]pyrimidine
B0K
B0K
Name:3-[4,5,6,7-tetrakis(bromanyl)benzimidazol-1-yl]propan-1-amine
Formula:C10 H9 Br4 N3
SMILES:NCCCn1cnc2c(Br)c(Br)c(Br)c(Br)c12
InChi:InChI=1S/C10H9Br4N3/c11-5-6(12)8(14)10-9(7(5)13)16-4-17(10)3-1-2-15/h4H,1-3,15H2
Definition date:2017-09-01
Last modified:2018-07-20
Release date:2018-07-25
Identifier:3-[4,5,6,7-tetrakis(bromanyl)benzimidazol-1-yl]propan-1-amine
EUS
EUS
Name:N-[(1R,2S,3S,4R,5S)-5-amino-4-{[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-2-{[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl]oxy}-3-hydroxycyclohexyl]methanesulfonamide
Formula:C20 H39 N5 O9 S
SMILES:CS(=O)(NC2CC(N)C(OC1OC(=CCC1N)CN)C(C2OC3C(C(C(C)(CO3)O)NC)O)O)=O
InChi:InChI=1S/C20H39N5O9S/c1-20(28)8-31-19(14(27)17(20)24-2)34-16-12(25-35(3,29)30)6-11(23)15(13(16)26)33-18-10(22)5-4-9(7-21)32-18/h4,10-19,24-28H,5-8,21-23H2,1-3H3/t10-,11+,12-,13+,14-,15-,16+,17-,18-,19-,20+/m1/s1
Definition date:2018-02-01
Last modified:2018-07-20
Release date:2018-07-25
Identifier:N-[(1R,2S,3S,4R,5S)-5-amino-4-{[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-2-{[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl]oxy}-3-hydroxycyclohexyl]methanesulfonamide
F6Q
F6Q
Name:N,N-pyridylbenzimidazole derivative-Pd complex
Formula:C15 H15 Cl2 N3 O3 Pd S
SMILES:O[S](=O)(=O)CCCn1c2ccccc2[n+]3c1c4cccc[n+]4[Pd]3(Cl)Cl
InChi:InChI=1S/C15H15N3O3S.2ClH.Pd/c19-22(20,21)11-5-10-18-14-8-2-1-6-12(14)17-15(18)13-7-3-4-9-16-13
Definition date:2018-06-04
Last modified:2018-07-20
Release date:2018-07-25
F7T
F7T
Name:alkylated sulphonate-N,N-pyridylbenzimidazole-Pt complex
Formula:C15 H15 Cl2 N3 O3 Pt S
SMILES:O[S](=O)(=O)CCCn1c2ccccc2[n+]3c1c4cccc[n+]4[Pt]3(Cl)Cl
InChi:InChI=1S/C15H15N3O3S.2ClH.Pt/c19-22(20,21)11-5-10-18-14-8-2-1-6-12(14)17-15(18)13-7-3-4-9-16-13
Definition date:2018-06-07
Last modified:2018-07-20
Release date:2018-07-25
FUV
FUV
Name:(5aR,9aR)-2-chloro-11-(4-beta-D-glucopyranuronosylpiperazin-1-yl)-5a,6,9,9a-tetrahydrodibenzo[b,f][1,4]oxazepine
Formula:C23 H28 Cl N3 O7
SMILES:C(C5C(C(C(C(N1CCN(CC1)C=4c2c(ccc(c2)Cl)OC3C(CC=CC3)N=4)O5)O)O)O)(=O)O
InChi:InChI=1S/C23H28ClN3O7/c24-12-5-6-15-13(11-12)21(25-14-3-1-2-4-16(14)33-15)26-7-9-27(10-8-26)22-19(30)17(28)18(29)20(34-22)23(31)32/h1-2,5-6,11,14,16-20,22,28-30H,3-4,7-10H2,(H,31,32)/t14-,16-,17+,18+,19-,20+,22-/m1/s1
Definition date:2018-04-19
Last modified:2018-07-20
Release date:2018-07-25
Identifier:(5aR,9aR)-2-chloro-11-(4-beta-D-glucopyranuronosylpiperazin-1-yl)-5a,6,9,9a-tetrahydrodibenzo[b,f][1,4]oxazepine
GBG
GBG
Name:N~6~-[(1E)-2-chloroethanimidoyl]-L-lysine
Formula:C8 H16 Cl N3 O2
SMILES:C(CC(N)C(O)=O)CCN/C(CCl)=N
InChi:InChI=1S/C8H16ClN3O2/c9-5-7(11)12-4-2-1-3-6(10)8(13)14/h6H,1-5,10H2,(H2,11,12)(H,13,14)/t6-/m0/s1
Definition date:2018-05-18
Last modified:2018-07-20
Release date:2018-07-25
Identifier:N~6~-[(1E)-2-chloroethanimidoyl]-L-lysine
GHJ
GHJ
Name:(3R,3aR,6aS)-N-[(4R,7S,8S,10R,13S)-8-hydroxy-10,17-dimethyl-7-(2-methylpropyl)-5,11,14-trioxo-13-(propan-2-yl)-2-thia-6,12,15-triazaoctadecan-4-yl]hexahydrofuro[3,2-d][1,2]oxazole-3-carboxamide
Formula:C29 H53 N5 O7 S
SMILES:N1C(C2C(O1)OCC2)C(=O)NC(CSC)C(=O)NC(CC(C)C)C(CC(C(=O)NC(C(=O)NCC(C)C)C(C)C)C)O
InChi:InChI=1S/C29H53N5O7S/c1-15(2)11-20(22(35)12-18(7)25(36)33-23(17(5)6)27(38)30-13-16(3)4)31-26(37)21(14-42-8)32-28(39)24-19-9-10-40-29(19)41-34-24/h15-24,29,34-35H,9-14H2,1-8H3,(H,30,38)(H,31,37)(H,32,39)(H,33,36)/t18-,19-,20+,21+,22+,23+,24-,29+/m1/s1
Definition date:2018-05-22
Last modified:2018-07-20
Release date:2018-07-25
Identifier:(3R,3aR,6aS)-N-[(4R,7S,8S,10R,13S)-8-hydroxy-10,17-dimethyl-7-(2-methylpropyl)-5,11,14-trioxo-13-(propan-2-yl)-2-thia-6,12,15-triazaoctadecan-4-yl]hexahydrofuro[3,2-d][1,2]oxazole-3-carboxamide
GWG
GWG
Name:1-methylindazole-3-carboxamide
Formula:C9 H9 N3 O
SMILES:Cn1nc(C(N)=O)c2ccccc12
InChi:InChI=1S/C9H9N3O/c1-12-7-5-3-2-4-6(7)8(11-12)9(10)13/h2-5H,1H3,(H2,10,13)
Definition date:2018-06-01
Last modified:2018-07-13
Release date:2018-07-18
Identifier:1-methylindazole-3-carboxamide
GWP
GWP
Name:2-cyclopropyl-1~{H}-imidazole-4-carboxamide
Formula:C7 H9 N3 O
SMILES:NC(=O)c1c[nH]c(n1)C2CC2
InChi:InChI=1S/C7H9N3O/c8-6(11)5-3-9-7(10-5)4-1-2-4/h3-4H,1-2H2,(H2,8,11)(H,9,10)
Definition date:2018-06-01
Last modified:2018-07-13
Release date:2018-07-18
Identifier:2-cyclopropyl-1~{H}-imidazole-4-carboxamide
GWS
GWS
Name:2-cyclohexyl-~{N}-pyridin-3-yl-ethanamide
Formula:C13 H18 N2 O
SMILES:O=C(CC1CCCCC1)Nc2cccnc2
InChi:InChI=1S/C13H18N2O/c16-13(9-11-5-2-1-3-6-11)15-12-7-4-8-14-10-12/h4,7-8,10-11H,1-3,5-6,9H2,(H,15,16)
Definition date:2018-06-01
Last modified:2018-07-13
Release date:2018-07-18
Identifier:2-cyclohexyl-~{N}-pyridin-3-yl-ethanamide
GWV
GWV
Name:~{N},~{N}-dimethyl-4-[(propan-2-ylamino)methyl]aniline
Formula:C12 H20 N2
SMILES:CC(C)NCc1ccc(cc1)N(C)C
InChi:InChI=1S/C12H20N2/c1-10(2)13-9-11-5-7-12(8-6-11)14(3)4/h5-8,10,13H,9H2,1-4H3
Definition date:2018-06-01
Last modified:2018-07-13
Release date:2018-07-18
Identifier:~{N},~{N}-dimethyl-4-[(propan-2-ylamino)methyl]aniline
GWY
GWY
Name:5-chloranyl-~{N}-methyl-~{N}-[[(3~{S})-oxolan-3-yl]methyl]pyrimidin-4-amine
Formula:C10 H14 Cl N3 O
SMILES:CN(C[CH]1CCOC1)c2ncncc2Cl
InChi:InChI=1S/C10H14ClN3O/c1-14(5-8-2-3-15-6-8)10-9(11)4-12-7-13-10/h4,7-8H,2-3,5-6H2,1H3/t8-/m0/s1
Definition date:2018-06-01
Last modified:2018-07-13
Release date:2018-07-18
Identifier:5-chloranyl-~{N}-methyl-~{N}-[[(3~{S})-oxolan-3-yl]methyl]pyrimidin-4-amine
GX4
GX4
Name:cyclopropyl-[4-(4-fluorophenyl)piperazin-1-yl]methanone
Formula:C14 H17 F N2 O
SMILES:Fc1ccc(cc1)N2CCN(CC2)C(=O)C3CC3
InChi:InChI=1S/C14H17FN2O/c15-12-3-5-13(6-4-12)16-7-9-17(10-8-16)14(18)11-1-2-11/h3-6,11H,1-2,7-10H2
Definition date:2018-06-01
Last modified:2018-07-13
Release date:2018-07-18
Identifier:cyclopropyl-[4-(4-fluorophenyl)piperazin-1-yl]methanone
GX7
GX7
Name:5-(cyclohexylamino)pyrimidine-2,4(1H,3H)-dione
Formula:C10 H15 N3 O2
SMILES:N1C=C(C(NC1=O)=O)NC2CCCCC2
InChi:InChI=1S/C10H15N3O2/c14-9-8(6-11-10(15)13-9)12-7-4-2-1-3-5-7/h6-7,12H,1-5H2,(H2,11,13,14,15)
Definition date:2018-06-01
Last modified:2018-07-13
Release date:2018-07-18
Identifier:5-(cyclohexylamino)pyrimidine-2,4(1H,3H)-dione
H1V
H1V
Name:N,N'-[ethane-1,2-diylbis(oxyethane-2,1-diyl)]bis{2-[(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetamide}
Formula:C44 H46 Cl2 N10 O4 S2
SMILES:c7(c(c6C(c1ccc(cc1)Cl)=NC(CC(=O)NCCOCCOCCNC(CC2c5nnc(C)n5c4c(C(=N2)c3ccc(cc3)Cl)c(c(s4)C)C)=O)c8n(c6s7)c(nn8)C)C)C
InChi:InChI=1S/C44H46Cl2N10O4S2/c1-23-25(3)61-43-37(23)39(29-7-11-31(45)12-8-29)49-33(41-53-51-27(5)55(41)43)21-35(57)47-15-17-59-19-20-60-18-16-48-36(58)22-34-42-54-52-28(6)56(42)44-38(24(2)26(4)62-44)40(50-34)30-9-13-32(46)14-10-30/h7-14,33-34H,15-22H2,1-6H3,(H,47,57)(H,48,58)/t33-,34-/m0/s1
Definition date:2018-06-10
Last modified:2018-07-13
Release date:2018-07-18
Identifier:N,N'-[ethane-1,2-diylbis(oxyethane-2,1-diyl)]bis{2-[(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetamide}
LB1
LB1
Name:(1S,2R,3S,4R)-3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
Formula:C13 H20 N2 O4
SMILES:C2(C(C(N1CCN(CC1)C)=O)C3CCC2O3)C(O)=O
InChi:InChI=1S/C13H20N2O4/c1-14-4-6-15(7-5-14)12(16)10-8-2-3-9(19-8)11(10)13(17)18/h8-11H,2-7H2,1H3,(H,17,18)/t8-,9+,10-,11+/m1/s1
Definition date:2017-07-17
Last modified:2018-07-13
Release date:2018-07-18
Identifier:(1S,2R,3S,4R)-3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
VA6
VA6
Name:9-{2-deoxy-5-O-[(S)-{[(S)-[difluoro(phosphono)methyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-alpha-D-erythro-pentofuranosyl}-9H-purin-6-amine
Formula:C11 H16 F2 N5 O11 P3
SMILES:n1c(c2c(nc1)n(cn2)C3CC(O)C(COP(O)(=O)OP(C(P(O)(O)=O)(F)F)(O)=O)O3)N
InChi:InChI=1S/C11H16F2N5O11P3/c12-11(13,30(20,21)22)31(23,24)29-32(25,26)27-2-6-5(19)1-7(28-6)18-4-17-8-9(14)15-3-16-10(8)18/h3-7,19H,1-2H2,(H,23,24)(H,25,26)(H2,14,15,16)(H2,20,21,22)/t5-,6+,7-/m0/s1
Definition date:2018-03-22
Last modified:2018-07-13
Release date:2018-07-18
Identifier:9-{2-deoxy-5-O-[(S)-{[(S)-[difluoro(phosphono)methyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-alpha-D-erythro-pentofuranosyl}-9H-purin-6-amine

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数据于2024-07-31公开中

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