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MIU
MIU
Name:N-{(1S)-1-{[4-(3-AMINOPROPYL)PIPERAZIN-1-YL]CARBONYL}-4-[(DIAMINOMETHYLENE)AMINO]BUTYL}-3-(TRIFLUOROMETHYL)BENZENESULFONAMIDE
Formula:C20 H32 F3 N7 O3 S
SMILES:FC(F)(F)c1cc(ccc1)S(=O)(=O)NC(C(=O)N2CCN(CCCN)CC2)CCC/N=C(N)N
InChi:InChI=1S/C20H32F3N7O3S/c21-20(22,23)15-4-1-5-16(14-15)34(32,33)28-17(6-2-8-27-19(25)26)18(31)30-12-10-29(11-13-30)9-3-7-24/h1,4-5,14,17,28H,2-3,6-13,24H2,(H4,25,26,27)/t17-/m0/s1
Synonyms:L-ARGININE TEMPLATE INHIBITOR CS107
Definition date:2004-09-02
Last modified:2021-03-01
Identifier:N-{(2S)-1-[4-(3-aminopropyl)piperazin-1-yl]-5-[(diaminomethylidene)amino]-1-oxopentan-2-yl}-3-(trifluoromethyl)benzenesulfonamide
79A
79A
Name:3-{[(1S)-2,2-difluoro-1-hydroxy-7-(methylsulfonyl)-2,3-dihydro-1H-inden-4-yl]oxy}-5-fluorobenzonitrile
Formula:C17 H12 F3 N O4 S
SMILES:N#Cc1cc(cc(c1)F)Oc2ccc(c3c2CC(C3O)(F)F)S(C)(=O)=O
InChi:InChI=1S/C17H12F3NO4S/c1-26(23,24)14-3-2-13(12-7-17(19,20)16(22)15(12)14)25-11-5-9(8-21)4-10(18)6-11/h2-6,16,22H,7H2,1H3/t16-/m0/s1
Synonyms:PT2385
Definition date:2016-09-14
Last modified:2021-03-01
Release date:2016-09-21
Identifier:3-{[(1S)-2,2-difluoro-1-hydroxy-7-(methylsulfonyl)-2,3-dihydro-1H-inden-4-yl]oxy}-5-fluorobenzonitrile
MML
MML
Name:1-methyl-4-(1-methylethyl)benzene
Formula:C10 H14
SMILES:c1cc(ccc1C(C)C)C
InChi:InChI=1S/C10H14/c1-8(2)10-6-4-9(3)5-7-10/h4-8H,1-3H3
Synonyms:p-cymene
Definition date:2010-05-06
Last modified:2021-03-01
Identifier:1-methyl-4-(propan-2-yl)benzene
MWB
MWB
Name:N1-(4,5-dihydro-1H-imidazol-2-yl)-N4-(4-((4,5-dihydro-1H-imidazol-2-yl)amino)phenyl)benzene-1,4-diamine
Formula:C18 H21 N7
SMILES:N4=C(Nc3ccc(Nc2ccc(NC1=NCCN1)cc2)cc3)NCC4
InChi:InChI=1S/C18H21N7/c1-5-15(24-17-19-9-10-20-17)6-2-13(1)23-14-3-7-16(8-4-14)25-18-21-11-12-22-18/h1-8,23H,9-12H2,(H2,19,20,24)(H2,21,22,25)
Synonyms:CD27
Definition date:2014-02-04
Last modified:2021-03-01
Release date:2014-06-11
Identifier:N-(4,5-dihydro-1H-imidazol-2-yl)-N'-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]benzene-1,4-diamine
655
655
Name:2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-6-(CYCLOPENTYLOXY)BENZENOLATE
Formula:C19 H20 N4 O2
SMILES:[O-]c4c(OC1CCCC1)cccc4c3nc2cc(ccc2n3)C(=[NH2+])N
InChi:InChI=1S/C19H20N4O2/c20-18(21)11-8-9-14-15(10-11)23-19(22-14)13-6-3-7-16(17(13)24)25-12-4-1-2-5-12/h3,6-10,12,24H,1-2,4-5H2,(H3,20,21)(H,22,23)
Synonyms:CRA_10655
Definition date:2003-03-14
Last modified:2021-03-01
Identifier:2-{5-[amino(iminio)methyl]-1H-benzimidazol-2-yl}-6-(cyclopentyloxy)phenolate
656
656
Name:2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-6-ISOBUTOXYBENZENOLATE
Formula:C18 H20 N4 O2
SMILES:[O-]c3c(OCC(C)C)cccc3c2nc1cc(ccc1n2)C(=[NH2+])N
InChi:InChI=1S/C18H20N4O2/c1-10(2)9-24-15-5-3-4-12(16(15)23)18-21-13-7-6-11(17(19)20)8-14(13)22-18/h3-8,10,23H,9H2,1-2H3,(H3,19,20)(H,21,22)
Synonyms:CRA_10656
Definition date:2003-03-14
Last modified:2021-03-01
Identifier:2-{5-[amino(iminio)methyl]-1H-benzimidazol-2-yl}-6-(2-methylpropoxy)phenolate
CGO
CGO
Name:sodium 3,3'-(1E,1'E)-biphenyl-4,4'-diylbis(diazene-2,1-diyl)bis(4-aminonaphthalene-1-sulfonate)
Formula:C32 H22 N6 Na2 O6 S2
SMILES:[Na+][O-]S(=O)(=O)c5cc(/N=N/c1ccc(cc1)c4ccc(/N=N/c3c(c2ccccc2c(c3)S(=O)(=O)[O-][Na+])N)cc4)c(N)c6c5cccc6
InChi:InChI=1S/C32H24N6O6S2.2Na/c33-31-25-7-3-1-5-23(25)29(45(39,40)41)17-27(31)37-35-21-13-9-19(10-14-21)20-11-15-22(16-12-20)36-38-28-18-30(46(42,43)44)24-6-2-4-8-26(24)32(28)34
Synonyms:congo red
Definition date:2011-04-21
Last modified:2021-03-01
Identifier:mu-{3,3'-[biphenyl-4,4'-diyldi(E)diazene-2,1-diyl]bis(4-aminonaphthalene-1-sulfonato-kappaO)(2-)}disodium
3O5
3O5
Name:4-(4-sulfamoyl-phenoxy)-butylammonium
Formula:C10 H16 N2 O3 S
SMILES:O=S(=O)(N)c1ccc(OCCCCN)cc1
InChi:InChI=1S/C10H16N2O3S/c11-7-1-2-8-15-9-3-5-10(6-4-9)16(12,13)14/h3-6H,1-2,7-8,11H2,(H2,12,13,14)
Synonyms:4-(4-aminobutoxy)benzenesulfonamide
Definition date:2014-09-26
Last modified:2021-03-01
Release date:2015-04-15
Identifier:4-(4-aminobutoxy)benzenesulfonamide
3QM
3QM
Name:[(2R)-2-nitrosopropyl]benzene
Formula:C9 H11 N O
SMILES:O=NC(Cc1ccccc1)C
InChi:InChI=1S/C9H11NO/c1-8(10-11)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3/t8-/m1/s1
Synonyms:2-nitroso-1-phenylpropane
Definition date:2014-10-08
Last modified:2021-03-01
Release date:2017-05-10
Identifier:[(2R)-2-nitrosopropyl]benzene
3W3
3W3
Name:4-(allyloxy)benzenesulfonamide
Formula:C9 H11 N O3 S
SMILES:O=S(=O)(N)c1ccc(OCC=C)cc1
InChi:InChI=1S/C9H11NO3S/c1-2-7-13-8-3-5-9(6-4-8)14(10,11)12/h2-6H,1,7H2,(H2,10,11,12)
Synonyms:4-(prop-2-en-1-yloxy)benzenesulfonamide
Definition date:2014-11-24
Last modified:2021-03-01
Release date:2015-04-22
Identifier:4-(prop-2-en-1-yloxy)benzenesulfonamide
6VP
6VP
Name:5-nitro-2-oxidanyl-benzenecarbonitrile
Formula:C7 H4 N2 O3
SMILES:Oc1ccc(cc1C#N)[N+]([O-])=O
InChi:InChI=1S/C7H4N2O3/c8-4-5-3-6(9(11)12)1-2-7(5)10/h1-3,10H
Synonyms:2-hydroxy-5-nitrobenzonitrile
Definition date:2016-07-05
Last modified:2021-03-01
Release date:2016-09-07
Identifier:5-nitro-2-oxidanyl-benzenecarbonitrile
C4M
C4M
Name:N-[(2R,3S)-3-AMINO-2-HYDROXY-4-PHENYLBUTYL]-4-METHOXY-2,3,6-TRIMETHYLBENZENESULFONAMIDE
Formula:C20 H28 N2 O4 S
SMILES:O=S(=O)(c1c(cc(OC)c(c1C)C)C)NCC(O)C(N)Cc2ccccc2
InChi:InChI=1S/C20H28N2O4S/c1-13-10-19(26-4)14(2)15(3)20(13)27(24,25)22-12-18(23)17(21)11-16-8-6-5-7-9-16/h5-10,17-18,22-23H,11-12,21H2,1-4H3/t17-,18+/m0/s1
Synonyms:INHIBITOR OF THROMBIN
Definition date:2005-12-09
Last modified:2021-03-01
Identifier:N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-4-methoxy-2,3,6-trimethylbenzenesulfonamide
C93
C93
Name:3-(4-hydroxypiperidin-1-yl)benzene-1,2-dicarboxylic acid
Formula:C13 H15 N O5
SMILES:O=C(O)c1c(c(ccc1)N2CCC(O)CC2)C(=O)O
InChi:InChI=1S/C13H15NO5/c15-8-4-6-14(7-5-8)10-3-1-2-9(12(16)17)11(10)13(18)19/h1-3,8,15H,4-7H2,(H,16,17)(H,18,19)
Synonyms:3-(4-hydroxypiperidine-1-yl) phthalic acid
Definition date:2014-08-19
Last modified:2021-03-01
Release date:2014-10-15
Identifier:3-(4-hydroxypiperidin-1-yl)benzene-1,2-dicarboxylic acid
C9P
C9P
Name:4-(dihydroxyboranyl)-2-({[4-(phenylsulfonyl)thiophen-2-yl]sulfonyl}amino)benzoic acid
Formula:C17 H14 B N O8 S3
SMILES:O=S(=O)(c1csc(c1)S(=O)(=O)Nc2cc(B(O)O)ccc2C(=O)O)c3ccccc3
InChi:InChI=1S/C17H14BNO8S3/c20-17(21)14-7-6-11(18(22)23)8-15(14)19-30(26,27)16-9-13(10-28-16)29(24,25)12-4-2-1-3-5-12/h1-10,19,22-23H,(H,20,21)
Synonyms:3-(4-BENZENESULFONYL-THIOPHENE-2-SULFONYLAMINO)-4-CARBOXY-PHENYLBORONIC ACID
Definition date:2007-12-20
Last modified:2021-03-01
Identifier:4-(dihydroxyboranyl)-2-({[4-(phenylsulfonyl)thiophen-2-yl]sulfonyl}amino)benzoic acid
3FA
3FA
Name:3-FLUOROBENZENE-1,2-DIOL
Formula:C6 H5 F O2
SMILES:Fc1cccc(O)c1O
InChi:InChI=1S/C6H5FO2/c7-4-2-1-3-5(8)6(4)9/h1-3,8-9H
Synonyms:3-FLUOROCATECHOL
Definition date:2005-09-06
Last modified:2021-03-01
Identifier:3-fluorobenzene-1,2-diol
3JN
3JN
Name:3-[(1E)-3-carboxyprop-1-en-1-yl]benzene-1,2-dicarboxylic acid
Formula:C12 H10 O6
SMILES:O=C(O)C/C=C/c1cccc(C(=O)O)c1C(=O)O
InChi:InChI=1S/C12H10O6/c13-9(14)6-2-4-7-3-1-5-8(11(15)16)10(7)12(17)18/h1-5H,6H2,(H,13,14)(H,15,16)(H,17,18)/b4-2+
Synonyms:3-carboxy-propenyl-phthalic acid
Definition date:2014-08-27
Last modified:2021-03-01
Release date:2014-12-10
Identifier:3-[(1E)-3-carboxyprop-1-en-1-yl]benzene-1,2-dicarboxylic acid
991
991
Name:2-{5-[AMINO(IMINIO)METHYL]-6-CHLORO-1H-INDOL-2-YL}-6-(CYCLOPENTYLOXY)BENZENOLATE
Formula:C20 H20 Cl N3 O2
SMILES:[O-]c4c(OC1CCCC1)cccc4c3cc2cc(c(Cl)cc2n3)C(=[NH2+])N
InChi:InChI=1S/C20H20ClN3O2/c21-15-10-16-11(8-14(15)20(22)23)9-17(24-16)13-6-3-7-18(19(13)25)26-12-4-1-2-5-12/h3,6-10,12,24-25H,1-2,4-5H2,(H3,22,23)
Synonyms:CRA_10991
Definition date:2003-03-14
Last modified:2021-03-01
Identifier:2-{5-[amino(iminio)methyl]-6-chloro-1H-indol-2-yl}-6-(cyclopentyloxy)phenolate
EDH
EDH
Name:N~1~-(1-propyl-1,3-dihydro-2H-benzimidazol-2-ylidene)benzene-1,3-dicarboxamide
Formula:C18 H18 N4 O2
SMILES:C(c3cccc(C(=O)/N=C1Nc2c(N1CCC)cccc2)c3)(=O)N
InChi:InChI=1S/C18H18N4O2/c1-2-10-22-15-9-4-3-8-14(15)20-18(22)21-17(24)13-7-5-6-12(11-13)16(19)23/h3-9,11H,2,10H2,1H3,(H2,19,23)(H,20,21,24)
Synonyms:EDHS-206
Definition date:2017-05-17
Last modified:2021-03-01
Release date:2017-08-30
Identifier:N~1~-(1-propyl-1,3-dihydro-2H-benzimidazol-2-ylidene)benzene-1,3-dicarboxamide
EKZ
EKZ
Name:4-tert-butylbenzene-1,2-diol
Formula:C10 H14 O2
SMILES:Oc1ccc(cc1O)C(C)(C)C
InChi:InChI=1S/C10H14O2/c1-10(2,3)7-4-5-8(11)9(12)6-7/h4-6,11-12H,1-3H3
Synonyms:4-tert-Butylcatechol (CAS 98-29-3)
Definition date:2013-05-21
Last modified:2021-03-01
Release date:2014-04-23
Identifier:4-tert-butylbenzene-1,2-diol
BNR
BNR
Name:BIS-DAUNORUBICIN
Formula:C62 H66 N2 O20
SMILES:O=C2c1c(O)c%11c(c(O)c1C(=O)c3cccc(OC)c23)CC(O)(C(=O)C)CC%11OC4OC(C)C(C(O)C4)[NH2+]Cc5ccc(cc5)C[NH2+]C%10C(OC(OC9c8c(O)c7C(=O)c6c(OC)cccc6C(=O)c7c(O)c8CC(O)(C(=O)C)C9)CC%10O)C
InChi:InChI=1S/C62H64N2O20/c1-25-51(35(67)17-41(81-25)83-39-21-61(77,27(3)65)19-33-45(39)59(75)49-47(55(33)71)53(69)31-9-7-11-37(79-5)43(31)57(49)73)63-23-29-13-15-30(16-14-29)24-64-52-26(2)82-42(18-36(52)68)84-40-22-62(78,28(4)66)20-34-46(40)60(76)50-48(56(34)72)54(70)32-10-8-12-38(80-6)44(32)58(50)74/h7-16,25-26,35-36,39-42,51-52,63-64,67-68,71-72,75-78H,17-24H2,1-6H3/p+2/t25-,26-,35-,36-,39-,40-,41-,42-,51+,52+,61-,62-/m0/s1
Synonyms:WP652
Definition date:2001-11-30
Last modified:2021-03-01
Identifier:(2S,3S,4S,6R,2'S,3'S,4'S,6'R)-N,N'-(benzene-1,4-diyldimethanediyl)bis(6-{[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl]oxy}-4-hydroxy-2-methyltetrahydro-2H-pyran-3-aminium) (non-preferred name)
BPM
BPM
Name:4-PHOSPHONOOXY-PHENYL-METHYL-[4-PHOSPHONOOXY]BENZEN
Formula:C13 H14 O8 P2
SMILES:O=P(O)(O)Oc1ccc(cc1)Cc2ccc(OP(=O)(O)O)cc2
InChi:InChI=1S/C13H14O8P2/c14-22(15,16)20-12-5-1-10(2-6-12)9-11-3-7-13(8-4-11)21-23(17,18)19/h1-8H,9H2,(H2,14,15,16)(H2,17,18,19)
Synonyms:bis-(para-phosphophenyl)
Definition date:1999-07-08
Last modified:2021-03-01
Identifier:methanediyldibenzene-4,1-diyl bis[dihydrogen (phosphate)]
BSP
BSP
Name:3,3'-(4,5,6,7-TETRABROMO-3-OXO-1(3H)-ISOBENZOFURANYLIDENE)BIS [6-HYDROXYBENZENESULFONIC ACID]ANION
Formula:C20 H8 Br4 O10 S2
SMILES:[O-]S(=O)(=O)c1c(O)ccc(c1)C3(OC(=O)c2c(Br)c(Br)c(Br)c(Br)c23)c4ccc(O)c(c4)S([O-])(=O)=O
InChi:InChI=1S/C20H10Br4O10S2/c21-15-13-14(16(22)18(24)17(15)23)20(34-19(13)27,7-1-3-9(25)11(5-7)35(28,29)30)8-2-4-10(26)12(6-8)36(31,32)33/h1-6,25-26H,(H,28,29,30)(H,31,32,33)/p-2
Synonyms:BROMOSULFALEIN
Definition date:1999-07-08
Last modified:2021-03-01
Identifier:3,3'-(4,5,6,7-tetrabromo-3-oxo-1,3-dihydro-2-benzofuran-1,1-diyl)bis(6-hydroxybenzenesulfonate)
F77
F77
Name:3-ETHYL-6-{[(4-FLUOROPHENYL)SULFONYL]AMINO}-2-METHYLBENZOIC ACID
Formula:C16 H16 F N O4 S
SMILES:O=S(=O)(Nc1ccc(c(c1C(=O)O)C)CC)c2ccc(F)cc2
InChi:InChI=1S/C16H16FNO4S/c1-3-11-4-9-14(15(10(11)2)16(19)20)18-23(21,22)13-7-5-12(17)6-8-13/h4-9,18H,3H2,1-2H3,(H,19,20)
Synonyms:3-ETHYL-6-(4-FLUORO-BENZENESULFONYLAMINO)-2-METHYL-BENZOIC ACID
Definition date:2007-02-06
Last modified:2021-03-01
Identifier:3-ethyl-6-{[(4-fluorophenyl)sulfonyl]amino}-2-methylbenzoic acid
907
907
Name:2-{5-[AMINO(IMINIO)METHYL]-1H-INDOL-2-YL}-6-BROMO-4-METHYLBENZENOLATE
Formula:C16 H14 Br N3 O
SMILES:Brc3cc(cc(c2cc1cc(ccc1n2)C(=[NH2+])N)c3[O-])C
InChi:InChI=1S/C16H14BrN3O/c1-8-4-11(15(21)12(17)5-8)14-7-10-6-9(16(18)19)2-3-13(10)20-14/h2-7,20-21H,1H3,(H3,18,19)
Synonyms:CRA_9076
Definition date:2003-03-14
Last modified:2021-03-01
Identifier:2-{5-[amino(iminio)methyl]-1H-indol-2-yl}-6-bromo-4-methylphenolate
949
949
Name:4-[3-(3-fluorophenyl)-5,5-dimethyl-4-oxidanylidene-furan-2-yl]benzenesulfonamide
Formula:C18 H16 F N O4 S
SMILES:CC1(C)OC(=C(C1=O)c2cccc(F)c2)c3ccc(cc3)[S](N)(=O)=O
InChi:InChI=1S/C18H16FNO4S/c1-18(2)17(21)15(12-4-3-5-13(19)10-12)16(24-18)11-6-8-14(9-7-11)25(20,22)23/h3-10H,1-2H3,(H2,20,22,23)
Synonyms:Polmacoxib
Definition date:2016-07-22
Last modified:2021-03-01
Release date:2017-05-24
Identifier:4-[3-(3-fluorophenyl)-5,5-dimethyl-4-oxidanylidene-furan-2-yl]benzenesulfonamide

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數據於2024-08-07公開中

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