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C9F
C9F
Name:Diltiazem
Formula:C22 H26 N2 O4 S
SMILES:COc1ccc(cc1)[CH]2Sc3ccccc3N(CCN(C)C)C(=O)[CH]2OC(C)=O
InChi:InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/t20-,21+/m1/s1
Definition date:2019-04-18
Last modified:2023-04-10
Release date:2019-06-12
Identifier:[(2~{S},3~{S})-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxidanylidene-2,3-dihydro-1,5-benzothiazepin-3-yl] ethanoate
XUR
XUR
Name:(2S,4S)-5-carbamimidamido-4-hydroxy-2-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]pentanoic acid (non-preferred name)
Formula:C14 H22 N5 O8 P
SMILES:Oc1c(/C=N/C(CC(O)CNC(=N)N)C(=O)O)c(cnc1C)COP(=O)(O)O
InChi:InChI=1S/C14H22N5O8P/c1-7-12(21)10(8(3-17-7)6-27-28(24,25)26)5-18-11(13(22)23)2-9(20)4-19-14(15)16/h3,5,9,11,20-21H,2,4,6H2,1H3,(H,22,23)(H4,15,16,19)(H2,24,25,26)/b18-5+/t9-,11-/m0/s1
Definition date:2022-12-12
Last modified:2023-04-07
Release date:2023-04-12
Identifier:(2S,4S)-5-carbamimidamido-4-hydroxy-2-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]pentanoic acid (non-preferred name)
O7F
O7F
Name:4-[4-(3-aminobenzene-1-sulfonyl)piperazine-1-sulfonyl]benzene-1,2-diol
Formula:C16 H19 N3 O6 S2
SMILES:O=S(=O)(c1cc(O)c(O)cc1)N1CCN(CC1)S(=O)(=O)c1cc(N)ccc1
InChi:InChI=1S/C16H19N3O6S2/c17-12-2-1-3-13(10-12)26(22,23)18-6-8-19(9-7-18)27(24,25)14-4-5-15(20)16(21)11-14/h1-5,10-11,20-21H,6-9,17H2
Definition date:2022-04-27
Last modified:2023-04-07
Release date:2023-04-12
Identifier:4-[4-(3-aminobenzene-1-sulfonyl)piperazine-1-sulfonyl]benzene-1,2-diol
XEC
XEC
Name:1-(2-O-methyl-5-O-phosphono-beta-L-ribofuranosyl)pyrimidine-2,4(1H,3H)-dione
Formula:C10 H15 N2 O9 P
SMILES:O=P(O)(O)OCC1OC(N2C=CC(=O)NC2=O)C(OC)C1O
InChi:InChI=1S/C10H15N2O9P/c1-19-8-7(14)5(4-20-22(16,17)18)21-9(8)12-3-2-6(13)11-10(12)15/h2-3,5,7-9,14H,4H2,1H3,(H,11,13,15)(H2,16,17,18)/t5-,7-,8-,9-/m0/s1
Definition date:2022-11-14
Last modified:2023-04-07
Release date:2023-04-12
Identifier:1-(2-O-methyl-5-O-phosphono-beta-L-ribofuranosyl)pyrimidine-2,4(1H,3H)-dione
O7X
O7X
Name:(1P)-3',4,4',5-tetrahydroxy-N-{[4-(3-hydroxybenzene-1-sulfonyl)phenyl]methyl}[1,1'-biphenyl]-2-sulfonamide
Formula:C25 H21 N O9 S2
SMILES:O=S(=O)(NCc1ccc(cc1)S(=O)(=O)c1cc(O)ccc1)c1cc(O)c(O)cc1c1ccc(O)c(O)c1
InChi:InChI=1S/C25H21NO9S2/c27-17-2-1-3-19(11-17)36(32,33)18-7-4-15(5-8-18)14-26-37(34,35)25-13-24(31)23(30)12-20(25)16-6-9-21(28)22(29)10-16/h1-13,26-31H,14H2
Definition date:2022-04-27
Last modified:2023-04-07
Release date:2023-04-12
Identifier:(1P)-3',4,4',5-tetrahydroxy-N-{[4-(3-hydroxybenzene-1-sulfonyl)phenyl]methyl}[1,1'-biphenyl]-2-sulfonamide
O88
O88
Name:N-{[4-(3,4-dihydroxybenzene-1-sulfonyl)phenyl]methyl}-3,4-dihydroxybenzene-1-sulfonamide
Formula:C19 H17 N O8 S2
SMILES:Oc1ccc(cc1O)S(=O)(=O)NCc1ccc(cc1)S(=O)(=O)c1cc(O)c(O)cc1
InChi:InChI=1S/C19H17NO8S2/c21-16-7-5-14(9-18(16)23)29(25,26)13-3-1-12(2-4-13)11-20-30(27,28)15-6-8-17(22)19(24)10-15/h1-10,20-24H,11H2
Definition date:2022-04-27
Last modified:2023-04-07
Release date:2023-04-12
Identifier:N-{[4-(3,4-dihydroxybenzene-1-sulfonyl)phenyl]methyl}-3,4-dihydroxybenzene-1-sulfonamide
O8F
O8F
Name:(1P)-N-{[4-(3,4-dihydroxybenzene-1-sulfonyl)phenyl]methyl}-3',4,4',5-tetrahydroxy[1,1'-biphenyl]-2-sulfonamide
Formula:C25 H21 N O10 S2
SMILES:O=S(=O)(NCc1ccc(cc1)S(=O)(=O)c1cc(O)c(O)cc1)c1cc(O)c(O)cc1c1ccc(O)c(O)c1
InChi:InChI=1S/C25H21NO10S2/c27-19-7-3-15(9-21(19)29)18-11-23(31)24(32)12-25(18)38(35,36)26-13-14-1-4-16(5-2-14)37(33,34)17-6-8-20(28)22(30)10-17/h1-12,26-32H,13H2
Definition date:2022-04-27
Last modified:2023-04-07
Release date:2023-04-12
Identifier:(1P)-N-{[4-(3,4-dihydroxybenzene-1-sulfonyl)phenyl]methyl}-3',4,4',5-tetrahydroxy[1,1'-biphenyl]-2-sulfonamide
ZIV
ZIV
Name:(2~{S})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[2-[2-azanyl-9-[(2~{R},3~{R},4~{R},5~{R})-5-[bis(oxidanyl)phosphanyloxymethyl]-3,4-bis(oxidanyl)oxolan-2-yl]-6-oxidanylidene-3~{H}-purin-7-yl]ethyl]amino]-2-azanyl-butanoic acid
Formula:C26 H39 N12 O12 P
SMILES:O=C(O)C(N)CCN(CC1OC(n2cnc3c(N)ncnc32)C(O)C1O)CCN1CN(C2OC(COP(O)O)C(O)C2O)C=2NC(N)=NC(=O)C1=2
InChi:InChI=1S/C26H39N12O12P/c27-10(25(44)45)1-2-35(5-11-15(39)17(41)23(49-11)37-8-32-13-19(28)30-7-31-20(13)37)3-4-36-9-38(21-14(36)22(43)34-26(29)33-21)24-18(42)16(40)12(50-24)6-48-51(46)47/h7-8,10-12,15-18,23-24,39-42,46,51H,1-6,9,27H2,(H,44,45)(H2,28,30,31)(H3,29,33,34,43)/q-1/t10-,11+,12+,15+,16-,17+,18+,23+,24+/m0/s1
Definition date:2023-03-13
Last modified:2023-04-07
Release date:2023-04-12
Identifier:(2S)-2-amino-4-[(2-{2-amino-9-[(2R,3R,4R,5R)-5-{[(dihydroxyphosphanyl)oxy]methyl}-3,4-dihydroxyoxolan-2-yl]-6-oxo-3,6,8,9-tetrahydro-7H-purin-7-yl}ethyl){[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}amino]butanoic acid (non-preferred name)
O8O
O8O
Name:(10aP)-6-{[4-(3,4-dihydroxybenzene-1-sulfonyl)phenyl]methyl}-2,3,8,9-tetrahydroxy-5lambda~6~-dibenzo[c,e][1,2]thiazine-5,5(6H)-dione
Formula:C25 H19 N O10 S2
SMILES:Oc1cc(ccc1O)S(=O)(=O)c1ccc(cc1)CN1c2cc(O)c(O)cc2c2cc(O)c(O)cc2S1(=O)=O
InChi:InChI=1S/C25H19NO10S2/c27-19-6-5-15(7-20(19)28)37(33,34)14-3-1-13(2-4-14)12-26-18-10-23(31)21(29)8-16(18)17-9-22(30)24(32)11-25(17)38(26,35)36/h1-11,27-32H,12H2
Definition date:2022-04-27
Last modified:2023-04-07
Release date:2023-04-12
Identifier:(10aP)-6-{[4-(3,4-dihydroxybenzene-1-sulfonyl)phenyl]methyl}-2,3,8,9-tetrahydroxy-5lambda~6~-dibenzo[c,e][1,2]thiazine-5,5(6H)-dione
P2R
P2R
Name:N-[(2-aminoquinolin-7-yl)methyl]-9-(2-hydroxyethyl)-2,3,4,9-tetrahydro-1H-carbazole-6-carboxamide
Formula:C25 H26 N4 O2
SMILES:Nc1nc2cc(ccc2cc1)CNC(=O)c1cc2c(cc1)n(CCO)c1CCCCc21
InChi:InChI=1S/C25H26N4O2/c26-24-10-8-17-6-5-16(13-21(17)28-24)15-27-25(31)18-7-9-23-20(14-18)19-3-1-2-4-22(19)29(23)11-12-30/h5-10,13-14,30H,1-4,11-12,15H2,(H2,26,28)(H,27,31)
Definition date:2022-05-24
Last modified:2023-04-07
Release date:2023-04-12
Identifier:N-[(2-aminoquinolin-7-yl)methyl]-9-(2-hydroxyethyl)-2,3,4,9-tetrahydro-1H-carbazole-6-carboxamide
VM5
VM5
Name:2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]-N-(2-chloro-4-sulfamoylphenyl)acetamide
Formula:C21 H13 Br Cl2 F N3 O4 S
SMILES:Brc1ccc(CC(=O)Nc2ccc(cc2Cl)S(N)(=O)=O)c(F)c1Oc1cc(C#N)cc(Cl)c1
InChi:InChI=1S/C21H13BrCl2FN3O4S/c22-16-3-1-12(20(25)21(16)32-14-6-11(10-26)5-13(23)8-14)7-19(29)28-18-4-2-15(9-17(18)24)33(27,30)31/h1-6,8-9H,7H2,(H,28,29)(H2,27,30,31)
Definition date:2021-12-29
Last modified:2023-04-07
Release date:2023-04-12
Identifier:2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]-N-(2-chloro-4-sulfamoylphenyl)acetamide
O8X
O8X
Name:3,4-dihydroxy-N-{2-[4-(3-hydroxybenzene-1-sulfonyl)phenyl]ethyl}benzene-1-sulfonamide
Formula:C20 H19 N O7 S2
SMILES:Oc1ccc(cc1O)S(=O)(=O)NCCc1ccc(cc1)S(=O)(=O)c1cc(O)ccc1
InChi:InChI=1S/C20H19NO7S2/c22-15-2-1-3-17(12-15)29(25,26)16-6-4-14(5-7-16)10-11-21-30(27,28)18-8-9-19(23)20(24)13-18/h1-9,12-13,21-24H,10-11H2
Definition date:2022-04-27
Last modified:2023-04-07
Release date:2023-04-12
Identifier:3,4-dihydroxy-N-{2-[4-(3-hydroxybenzene-1-sulfonyl)phenyl]ethyl}benzene-1-sulfonamide
WK3
WK3
Name:N-benzyl-2-(2,6-dimethylanilino)-N,N-diethyl-2-oxoethan-1-aminium
Formula:C21 H29 N2 O
SMILES:O=C(Nc1c(C)cccc1C)C[N+](Cc1ccccc1)(CC)CC
InChi:InChI=1S/C21H28N2O/c1-5-23(6-2,15-19-13-8-7-9-14-19)16-20(24)22-21-17(3)11-10-12-18(21)4/h7-14H,5-6,15-16H2,1-4H3/p+1
Definition date:2022-09-16
Last modified:2023-04-07
Release date:2023-04-12
Identifier:N-benzyl-2-(2,6-dimethylanilino)-N,N-diethyl-2-oxoethan-1-aminium
O99
O99
Name:3,4-dihydroxy-N-{[4-(3-hydroxybenzene-1-sulfonyl)phenyl]methyl}benzene-1-sulfonamide
Formula:C19 H17 N O7 S2
SMILES:Oc1ccc(cc1O)S(=O)(=O)NCc1ccc(cc1)S(=O)(=O)c1cc(O)ccc1
InChi:InChI=1S/C19H17NO7S2/c21-14-2-1-3-16(10-14)28(24,25)15-6-4-13(5-7-15)12-20-29(26,27)17-8-9-18(22)19(23)11-17/h1-11,20-23H,12H2
Definition date:2022-04-27
Last modified:2023-04-07
Release date:2023-04-12
Identifier:3,4-dihydroxy-N-{[4-(3-hydroxybenzene-1-sulfonyl)phenyl]methyl}benzene-1-sulfonamide
O9I
O9I
Name:N-{[4-(3,4-dihydroxybenzene-1-sulfonyl)phenyl]methyl}-4,4',5-trihydroxy[1,1'-biphenyl]-2-sulfonamide
Formula:C25 H21 N O9 S2
SMILES:O=S(=O)(NCc1ccc(cc1)S(=O)(=O)c1cc(O)c(O)cc1)c1cc(O)c(O)cc1c1ccc(O)cc1
InChi:InChI=1S/C25H21NO9S2/c27-17-5-3-16(4-6-17)20-12-23(30)24(31)13-25(20)37(34,35)26-14-15-1-7-18(8-2-15)36(32,33)19-9-10-21(28)22(29)11-19/h1-13,26-31H,14H2
Definition date:2022-04-27
Last modified:2023-04-07
Release date:2023-04-12
Identifier:N-{[4-(3,4-dihydroxybenzene-1-sulfonyl)phenyl]methyl}-4,4',5-trihydroxy[1,1'-biphenyl]-2-sulfonamide
O9R
O9R
Name:4,4',5-trihydroxy-N-{[4-(3-hydroxybenzene-1-sulfonyl)phenyl]methyl}[1,1'-biphenyl]-2-sulfonamide
Formula:C25 H21 N O8 S2
SMILES:O=S(=O)(NCc1ccc(cc1)S(=O)(=O)c1cc(O)ccc1)c1cc(O)c(O)cc1c1ccc(O)cc1
InChi:InChI=1S/C25H21NO8S2/c27-18-8-6-17(7-9-18)22-13-23(29)24(30)14-25(22)36(33,34)26-15-16-4-10-20(11-5-16)35(31,32)21-3-1-2-19(28)12-21/h1-14,26-30H,15H2
Definition date:2022-04-27
Last modified:2023-04-07
Release date:2023-04-12
Identifier:4,4',5-trihydroxy-N-{[4-(3-hydroxybenzene-1-sulfonyl)phenyl]methyl}[1,1'-biphenyl]-2-sulfonamide
OA0
OA0
Name:(10aM)-3,8,9-trihydroxy-6H-6lambda~6~-dibenzo[c,e][1,2]oxathiine-6,6-dione
Formula:C12 H8 O6 S
SMILES:Oc1ccc2c3cc(O)c(O)cc3S(=O)(=O)Oc2c1
InChi:InChI=1S/C12H8O6S/c13-6-1-2-7-8-4-9(14)10(15)5-12(8)19(16,17)18-11(7)3-6/h1-5,13-15H
Definition date:2022-04-27
Last modified:2023-04-07
Release date:2023-04-12
Identifier:(10aM)-3,8,9-trihydroxy-6H-6lambda~6~-dibenzo[c,e][1,2]oxathiine-6,6-dione
XHO
XHO
Name:(R)-ranolazine
Formula:C24 H33 N3 O4
SMILES:OC(CN1CCN(CC1)CC(=O)Nc1c(C)cccc1C)COc1ccccc1OC
InChi:InChI=1S/C24H33N3O4/c1-18-7-6-8-19(2)24(18)25-23(29)16-27-13-11-26(12-14-27)15-20(28)17-31-22-10-5-4-9-21(22)30-3/h4-10,20,28H,11-17H2,1-3H3,(H,25,29)/t20-/m1/s1
Synonyms:N-(2,6-dimethylphenyl)-2-{4-[(2R)-2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl}acetamide
Definition date:2022-11-18
Last modified:2023-04-07
Release date:2023-04-12
Identifier:N-(2,6-dimethylphenyl)-2-{4-[(2R)-2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl}acetamide
OAT
OAT
Name:N-{[4-(3,4-dihydroxybenzene-1-sulfonyl)phenyl]methyl}-N-(3,4-dihydroxyphenyl)-3,4-dihydroxybenzene-1-sulfonamide
Formula:C25 H21 N O10 S2
SMILES:Oc1ccc(cc1O)S(=O)(=O)N(Cc1ccc(cc1)S(=O)(=O)c1cc(O)c(O)cc1)c1ccc(O)c(O)c1
InChi:InChI=1S/C25H21NO10S2/c27-20-8-3-16(11-23(20)30)26(38(35,36)19-7-10-22(29)25(32)13-19)14-15-1-4-17(5-2-15)37(33,34)18-6-9-21(28)24(31)12-18/h1-13,27-32H,14H2
Definition date:2022-04-27
Last modified:2023-04-07
Release date:2023-04-12
Identifier:N-{[4-(3,4-dihydroxybenzene-1-sulfonyl)phenyl]methyl}-N-(3,4-dihydroxyphenyl)-3,4-dihydroxybenzene-1-sulfonamide
OB0
OB0
Name:4-[4-(4-aminobenzene-1-sulfonyl)piperazine-1-sulfonyl]benzene-1,2-diol
Formula:C16 H19 N3 O6 S2
SMILES:O=S(=O)(c1cc(O)c(O)cc1)N1CCN(CC1)S(=O)(=O)c1ccc(N)cc1
InChi:InChI=1S/C16H19N3O6S2/c17-12-1-3-13(4-2-12)26(22,23)18-7-9-19(10-8-18)27(24,25)14-5-6-15(20)16(21)11-14/h1-6,11,20-21H,7-10,17H2
Definition date:2022-04-27
Last modified:2023-04-07
Release date:2023-04-12
Identifier:4-[4-(4-aminobenzene-1-sulfonyl)piperazine-1-sulfonyl]benzene-1,2-diol
ZMH
ZMH
Name:(6S,8R)-N-(3-bromo-4-fluorophenyl)-8-fluoro-10-methyl-11-oxo-1,3,4,7,8,9,10,11-octahydro-2H-pyrido[4',3':3,4]pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
Formula:C18 H18 Br F2 N5 O2
SMILES:Fc1ccc(cc1Br)NC(=O)N1Cc2c3C(=O)N(C)CC(F)Cn3nc2CC1
InChi:InChI=1S/C18H18BrF2N5O2/c1-24-7-10(20)8-26-16(17(24)27)12-9-25(5-4-15(12)23-26)18(28)22-11-2-3-14(21)13(19)6-11/h2-3,6,10H,4-5,7-9H2,1H3,(H,22,28)/t10-/m1/s1
Definition date:2023-03-15
Last modified:2023-04-07
Release date:2023-04-12
Identifier:(6S,8R)-N-(3-bromo-4-fluorophenyl)-8-fluoro-10-methyl-11-oxo-1,3,4,7,8,9,10,11-octahydro-2H-pyrido[4',3':3,4]pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
Y0T
Y0T
Name:N-{2-[4-(3,4-dihydroxybenzene-1-sulfonyl)phenyl]ethyl}-3,4-dihydroxybenzene-1-sulfonamide
Formula:C20 H19 N O8 S2
SMILES:Oc1ccc(cc1O)S(=O)(=O)NCCc1ccc(cc1)S(=O)(=O)c1cc(O)c(O)cc1
InChi:InChI=1S/C20H19NO8S2/c22-17-7-5-15(11-19(17)24)30(26,27)14-3-1-13(2-4-14)9-10-21-31(28,29)16-6-8-18(23)20(25)12-16/h1-8,11-12,21-25H,9-10H2
Definition date:2022-12-20
Last modified:2023-04-07
Release date:2023-04-12
Identifier:N-{2-[4-(3,4-dihydroxybenzene-1-sulfonyl)phenyl]ethyl}-3,4-dihydroxybenzene-1-sulfonamide
OCU
OCU
Name:(1M)-6-[4-(3-aminobenzene-1-sulfonyl)piperazine-1-sulfonyl][1,1'-biphenyl]-3,3',4,4'-tetrol
Formula:C22 H23 N3 O8 S2
SMILES:O=S(=O)(c1cc(O)c(O)cc1c1ccc(O)c(O)c1)N1CCN(CC1)S(=O)(=O)c1cc(N)ccc1
InChi:InChI=1S/C22H23N3O8S2/c23-15-2-1-3-16(11-15)34(30,31)24-6-8-25(9-7-24)35(32,33)22-13-21(29)20(28)12-17(22)14-4-5-18(26)19(27)10-14/h1-5,10-13,26-29H,6-9,23H2
Definition date:2022-04-27
Last modified:2023-04-07
Release date:2023-04-12
Identifier:(1M)-6-[4-(3-aminobenzene-1-sulfonyl)piperazine-1-sulfonyl][1,1'-biphenyl]-3,3',4,4'-tetrol
OD5
OD5
Name:4,4'-sulfonyldi(benzene-1,2-diol)
Formula:C12 H10 O6 S
SMILES:Oc1ccc(cc1O)S(=O)(=O)c1cc(O)c(O)cc1
InChi:InChI=1S/C12H10O6S/c13-9-3-1-7(5-11(9)15)19(17,18)8-2-4-10(14)12(16)6-8/h1-6,13-16H
Definition date:2022-04-27
Last modified:2023-04-07
Release date:2023-04-12
Identifier:4,4'-sulfonyldi(benzene-1,2-diol)
OD9
OD9
Name:(1M)-N-({4-[(3,4-dihydroxyphenyl)methyl]phenyl}methyl)-3',4,4',5-tetrahydroxy[1,1'-biphenyl]-2-sulfonamide
Formula:C26 H23 N O8 S
SMILES:O=S(=O)(NCc1ccc(Cc2ccc(O)c(O)c2)cc1)c1cc(O)c(O)cc1c1ccc(O)c(O)c1
InChi:InChI=1S/C26H23NO8S/c28-20-7-5-17(10-22(20)30)9-15-1-3-16(4-2-15)14-27-36(34,35)26-13-25(33)24(32)12-19(26)18-6-8-21(29)23(31)11-18/h1-8,10-13,27-33H,9,14H2
Definition date:2022-04-27
Last modified:2023-04-07
Release date:2023-04-12
Identifier:(1M)-N-({4-[(3,4-dihydroxyphenyl)methyl]phenyl}methyl)-3',4,4',5-tetrahydroxy[1,1'-biphenyl]-2-sulfonamide

223532

数据于2024-08-07公开中

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