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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
OLW
OLW
Name:3-[({2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethyl}amino)methyl]benzonitrile
Formula:C17 H16 N6
SMILES:N#Cc1cccc(c1)CNCCc2nc(ncc2)n3ccnc3
InChi:InChI=1S/C17H16N6/c18-11-14-2-1-3-15(10-14)12-19-6-4-16-5-7-21-17(22-16)23-9-8-20-13-23/h1-3,5,7-10,13,19H,4,6,12H2
Synonyms:2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]-N-(3-cyanobenzyl)ethan-1-amine
Definition date:2014-10-21
Last modified:2021-03-01
Release date:2014-12-24
Identifier:3-[({2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethyl}amino)methyl]benzonitrile
2OY
2OY
Name:N-[(2S,3S)-7-amino-1-chloro-2-hydroxyheptan-3-yl]-4-methylbenzenesulfonamide (Bound Form)
Formula:C14 H23 Cl N2 O3 S
SMILES:O=S(=O)(NC(CCCCN)C(O)CCl)c1ccc(cc1)C
InChi:InChI=1S/C14H23ClN2O3S/c1-11-5-7-12(8-6-11)21(19,20)17-13(14(18)10-15)4-2-3-9-16/h5-8,13-14,17-18H,2-4,9-10,16H2,1H3/t13-,14+/m0/s1
Synonyms:Tosyllysine Chloromethyl Ketone (Bound Form)
Definition date:2013-12-19
Last modified:2021-03-01
Release date:2014-04-23
Identifier:N-[(2S,3S)-7-amino-1-chloro-2-hydroxyheptan-3-yl]-4-methylbenzenesulfonamide
2TA
2TA
Name:N-tert-butyl-3-{[5-methyl-2-({4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}amino)pyrimidin-4-yl]amino}benzenesulfonamide
Formula:C27 H36 N6 O3 S
SMILES:O=S(=O)(NC(C)(C)C)c1cccc(c1)Nc2nc(ncc2C)Nc4ccc(OCCN3CCCC3)cc4
InChi:InChI=1S/C27H36N6O3S/c1-20-19-28-26(30-21-10-12-23(13-11-21)36-17-16-33-14-5-6-15-33)31-25(20)29-22-8-7-9-24(18-22)37(34,35)32-27(2,3)4/h7-13,18-19,32H,5-6,14-17H2,1-4H3,(H2,28,29,30,31)
Synonyms:Fedratinib
Definition date:2014-01-28
Last modified:2021-03-01
Release date:2014-02-26
Identifier:N-tert-butyl-3-{[5-methyl-2-({4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}amino)pyrimidin-4-yl]amino}benzenesulfonamide
ORA
ORA
Name:7-hydroxy-8-[(E)-phenyldiazenyl]naphthalene-1,3-disulfonic acid
Formula:C16 H12 N2 O7 S2
SMILES:O=S(=O)(O)c3c2c(ccc(O)c2/N=N/c1ccccc1)cc(c3)S(=O)(=O)O
InChi:InChI=1S/C16H12N2O7S2/c19-13-7-6-10-8-12(26(20,21)22)9-14(27(23,24)25)15(10)16(13)18-17-11-4-2-1-3-5-11/h1-9,19H,(H,20,21,22)(H,23,24,25)/b18-17+
Synonyms:Orange G
Definition date:2010-10-27
Last modified:2021-03-01
Identifier:7-hydroxy-8-[(E)-phenyldiazenyl]naphthalene-1,3-disulfonic acid
ORI
ORI
Name:4-[(E)-(4-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonic acid
Formula:C16 H12 N2 O4 S
SMILES:O=S(=O)(O)c3ccc(/N=N/c2c1ccccc1c(O)cc2)cc3
InChi:InChI=1S/C16H12N2O4S/c19-16-10-9-15(13-3-1-2-4-14(13)16)18-17-11-5-7-12(8-6-11)23(20,21)22/h1-10,19H,(H,20,21,22)/b18-17+
Synonyms:Orange I
Definition date:2013-03-12
Last modified:2021-03-01
Release date:2014-02-12
Identifier:4-[(E)-(4-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonic acid
ALE
ALE
Name:L-EPINEPHRINE
Formula:C9 H13 N O3
SMILES:Oc1ccc(cc1O)C(O)CNC
InChi:InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1
Synonyms:ADRENALINE
Definition date:1999-07-08
Last modified:2021-03-01
Identifier:4-[(1R)-2-(methylamino)-1-oxidanyl-ethyl]benzene-1,2-diol
PA0
PA0
Name:Phenylarsine oxide
Formula:C6 H5 As O
SMILES:O=[As]c1ccccc1
InChi:InChI=1S/C6H5AsO/c8-7-6-4-2-1-3-5-6/h1-5H
Synonyms:oxo(phenyl)arsane
Definition date:2008-08-13
Last modified:2021-03-01
Identifier:oxo(phenyl)arsane
7ZR
7ZR
Name:3,4-dimethoxy-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzenesulfonamide
Formula:C17 H15 N3 O6 S2
SMILES:COc1ccc(cc1OC)[S](=O)(=O)Nc2scc(n2)c3cccc(c3)[N+]([O-])=O
InChi:InChI=1S/C17H15N3O6S2/c1-25-15-7-6-13(9-16(15)26-2)28(23,24)19-17-18-14(10-27-17)11-4-3-5-12(8-11)20(21)22/h3-10H,1-2H3,(H,18,19)
Synonyms:Ro 61-8048
Definition date:2017-02-23
Last modified:2021-03-01
Release date:2017-12-27
Identifier:3,4-dimethoxy-~{N}-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzenesulfonamide
802
802
Name:2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-4-FLUOROBENZENOLATE
Formula:C14 H11 F N4 O
SMILES:Fc3cc(c2nc1cc(ccc1n2)C(=[NH2+])N)c([O-])cc3
InChi:InChI=1S/C14H11FN4O/c15-8-2-4-12(20)9(6-8)14-18-10-3-1-7(13(16)17)5-11(10)19-14/h1-6,20H,(H3,16,17)(H,18,19)
Synonyms:CRA_1802
Definition date:2003-03-14
Last modified:2021-03-01
Identifier:2-{5-[amino(iminio)methyl]-1H-benzimidazol-2-yl}-4-fluorophenolate
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)
881
881
Name:N',N''-{furan-2,5-diylbis[3-(piperidin-4-yloxy)benzene-4,1-diyl]}dipyridine-2-carboximidamide
Formula:C38 H40 N8 O3
SMILES:n1ccccc1/C(=N/c7ccc(c5oc(c4c(OC2CCNCC2)cc(N=C(c3ncccc3)N)cc4)cc5)c(OC6CCNCC6)c7)N
InChi:InChI=1S/C38H40N8O3/c39-37(31-5-1-3-17-43-31)45-25-7-9-29(35(23-25)47-27-13-19-41-20-14-27)33-11-12-34(49-33)30-10-8-26(46-38(40)32-6-2-4-18-44-32)24-36(30)48-28-15-21-42-22-16-28/h1-12,17-18,23-24,27-28,41-42H,13-16,19-22H2,(H2,39,45)(H2,40,46)
Synonyms:DB1880
Definition date:2010-08-24
Last modified:2021-03-01
Identifier:N',N''-{furan-2,5-diylbis[3-(piperidin-4-yloxy)benzene-4,1-diyl]}dipyridine-2-carboximidamide
PYG
PYG
Name:BENZENE-1,2,3-TRIOL
Formula:C6 H6 O3
SMILES:Oc1cccc(O)c1O
InChi:InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H
Synonyms:PYROGALLOL
Definition date:2004-07-27
Last modified:2021-03-01
Identifier:benzene-1,2,3-triol
QKM
QKM
Name:4-{2-[(2R,3R)-3-(2,5-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl}benzonitrile
Formula:C22 H17 F2 N5 O S
SMILES:CC(C(c1c(ccc(c1)F)F)(Cn2ncnc2)O)c4nc(c3ccc(cc3)C#N)cs4
InChi:InChI=1S/C22H17F2N5OS/c1-14(21-28-20(10-31-21)16-4-2-15(9-25)3-5-16)22(30,11-29-13-26-12-27-29)18-8-17(23)6-7-19(18)24/h2-8,10,12-14,30H,11H2,1H3/t14-,22+/m0/s1
Synonyms:Isavuconazole
Definition date:2019-11-07
Last modified:2021-03-01
Release date:2020-10-21
Identifier:4-{2-[(2R,3R)-3-(2,5-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl}benzonitrile
DB7
DB7
Name:dibutyl benzene-1,2-dicarboxylate
Formula:C16 H22 O4
SMILES:O=C(OCCCC)c1ccccc1C(=O)OCCCC
InChi:InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3
Synonyms:Dibutyl phthalate
Definition date:2012-08-02
Last modified:2021-03-01
Release date:2012-11-02
Identifier:dibutyl benzene-1,2-dicarboxylate
DGB
DGB
Name:(2E)-N-{4-[1-(benzenecarbonyl)piperidin-4-yl]butyl}-3-(pyridin-3-yl)prop-2-enamide
Formula:C24 H29 N3 O2
SMILES:O=C(/C=C/c1cccnc1)NCCCCC2CCN(CC2)C(=O)c3ccccc3
InChi:InChI=1S/C24H29N3O2/c28-23(12-11-21-8-6-15-25-19-21)26-16-5-4-7-20-13-17-27(18-14-20)24(29)22-9-2-1-3-10-22/h1-3,6,8-12,15,19-20H,4-5,7,13-14,16-18H2,(H,26,28)/b12-11+
Synonyms:FK-866
Definition date:2006-03-09
Last modified:2021-03-01
Identifier:(2E)-N-{4-[1-(benzenecarbonyl)piperidin-4-yl]butyl}-3-(pyridin-3-yl)prop-2-enamide
DL5
DL5
Name:Spiro(2,4,6-trinitrobenzene[1,2a]-O2',O3'-methylene-adenosine (beta,gamma-methylene)triphosphate
Formula:C17 H19 N8 O18 P3
SMILES:Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)C[P](O)(O)=O)[CH]4O[C]5(O[CH]34)C(=C[C](C=C5[N+]([O-])=O)=[N+](O)[O-])[N+]([O-])=O
InChi:InChI=1S/C17H19N8O18P3/c18-14-11-15(20-4-19-14)22(5-21-11)16-13-12(8(40-16)3-39-46(37,38)43-45(35,36)6-44(32,33)34)41-17(42-13)9(24(28)29)1-7(23(26)27)2-10(17)25(30)31/h1-2,4-5,8,12-13,16H,3,6H2,(H,26,27)(H,35,36)(H,37,38)(H2,18,19,20)(H2,32,33,34)/t8-,12-,13-,16-/m1/s1
Synonyms:TNP-AMPPCP
Definition date:2015-06-03
Last modified:2021-03-01
Release date:2016-04-13
Identifier:(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-3',5'-dinitro-N-oxidanyl-6-[[oxidanyl-[oxidanyl(phosphonomethyl)phosphoryl]oxy-phosphoryl]oxymethyl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,4'-cyclohexa-2,5-diene]-1'-imine oxide
DMZ
DMZ
Name:4-METHYL-N-METHYL-N-(2-PHENYL-2H-PYRAZOL-3-YL)BENZENESULFONAMIDE
Formula:C17 H17 N3 O2 S
SMILES:O=S(=O)(c1ccc(cc1)C)N(c3ccnn3c2ccccc2)C
InChi:InChI=1S/C17H17N3O2S/c1-14-8-10-16(11-9-14)23(21,22)19(2)17-12-13-18-20(17)15-6-4-3-5-7-15/h3-13H,1-2H3
Synonyms:DIMETHYLSULFAPHENAZOLE
Definition date:2002-11-22
Last modified:2021-03-01
Identifier:N,4-dimethyl-N-(1-phenyl-1H-pyrazol-5-yl)benzenesulfonamide
R14
R14
Name:N,N'-[acridine-3,6-diylbis(1H-1,2,3-triazole-1,4-diylbenzene-3,1-diyl)]bis[3-(diethylamino)propanamide]
Formula:C43 H47 N11 O2
SMILES:O=C(Nc1cccc(c1)c2nnn(c2)c7cc6nc3c(ccc(c3)n4nnc(c4)c5cccc(NC(=O)CCN(CC)CC)c5)cc6cc7)CCN(CC)CC
InChi:InChI=1S/C43H47N11O2/c1-5-51(6-2)21-19-42(55)44-34-13-9-11-30(24-34)40-28-53(49-47-40)36-17-15-32-23-33-16-18-37(27-39(33)46-38(32)26-36)54-29-41(48-50-54)31-12-10-14-35(25-31)45-43(56)20-22-52(7-3)8-4/h9-18,23-29H,5-8,19-22H2,1-4H3,(H,44,55)(H,45,56)
Synonyms:triazole-acridine conjugate
Definition date:2010-04-19
Last modified:2021-03-01
Identifier:N,N'-[acridine-3,6-diylbis(1H-1,2,3-triazole-1,4-diylbenzene-3,1-diyl)]bis[3-(diethylamino)propanamide]
RCB
RCB
Name:4-nitrophenyl beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranoside
Formula:C24 H35 N O18
SMILES:[O-][N+](=O)c4ccc(OC3OC(C(OC2OC(C(OC1OC(CO)C(O)C(O)C1O)C(O)C2O)CO)C(O)C3O)CO)cc4
InChi:InChI=1S/C24H35NO18/c26-5-10-13(29)14(30)17(33)23(39-10)42-21-12(7-28)41-24(19(35)16(21)32)43-20-11(6-27)40-22(18(34)15(20)31)38-9-3-1-8(2-4-9)25(36)37/h1-4,10-24,26-35H,5-7H2/t10-,11-,12-,13-,14+,15-,16-,17-,18-,19-,20-,21-,22-,23+,24+/m1/s1
Synonyms:p-nitrophenyl beta-D-cellotrioside
Definition date:2009-10-23
Last modified:2021-03-01
Identifier:4-nitrophenyl beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranoside
RJ1
RJ1
Name:N-[2-chloro-5-(trifluoromethyl)phenyl]imidodicarbonimidic diamide
Formula:C9 H9 Cl F3 N5
SMILES:Clc1ccc(cc1NC(=[N@H])NC(=[N@H])N)C(F)(F)F
InChi:InChI=1S/C9H9ClF3N5/c10-5-2-1-4(9(11,12)13)3-6(5)17-8(16)18-7(14)15/h1-3H,(H6,14,15,16,17,18)
Synonyms:2-{[{[amino(imino)methyl]amino}(imino)methyl]amino}-1-chloro-4-(trifluoromethyl)benzene
Definition date:2008-06-17
Last modified:2021-03-01
Identifier:N-[2-chloro-5-(trifluoromethyl)phenyl]imidodicarbonimidic diamide
RR1
RR1
Name:5-(4,6-DIAMINO-[1,3,5]TRIAZIN-2-YLAMINO)-4-HYDROXY-3-(2-SULFO-PHENYLAZO)-NAPHTHALENE-2,7-DISULFONIC ACID
Formula:C19 H16 N8 O10 S3
SMILES:O=S(=O)(O)c4ccccc4/N=N/c2c(O)c1c(cc(cc1cc2S(=O)(=O)O)S(=O)(=O)O)Nc3nc(nc(n3)N)N
InChi:InChI=1S/C19H16N8O10S3/c20-17-23-18(21)25-19(24-17)22-11-7-9(38(29,30)31)5-8-6-13(40(35,36)37)15(16(28)14(8)11)27-26-10-3-1-2-4-12(10)39(32,33)34/h1-7,28H,(H,29,30,31)(H,32,33,34)(H,35,36,37)(H5,20,21,22,23,24,25)/b27-26+
Synonyms:REACTIVE RED 1 DYE
Definition date:2001-03-07
Last modified:2021-03-01
Identifier:5-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(E)-(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
RR6
RR6
Name:3-HYDROXY-7-(4-{1-[2-HYDROXY-3-(2-HYDROXY-5-SULFO-PHENYLAZO)-BENZYL]-2-SULFO-ETHYLAMINO}-[1,2,5]TRIAZIN-2-YLAMINO)-2-(2-HYDROXY-5-SULFO-PHENYLAZO)-NAPTHALENE-1,8-DISULFONIC ACID
Formula:C35 H25 N9 O22 S6
SMILES:O=S(=O)(O)c7cc(/N=N/c2c(O)c1ccc(c(c1cc2S(=O)(=O)O)S(=O)(=O)O)Nc3ncnc(n3)Nc4c(c6c(cc4)c(O)c(/N=N/c5cc(ccc5O)S(=O)(=O)O)c(c6)S(=O)(=O)O)S(=O)(=O)O)c(O)cc7
InChi:InChI=1S/C35H25N9O22S6/c45-24-7-1-14(67(49,50)51)9-22(24)41-43-28-26(69(55,56)57)11-18-16(30(28)47)3-5-20(32(18)71(61,62)63)38-34-36-13-37-35(40-34)39-21-6-4-17-19(33(21)72(64,65)66)12-27(70(58,59)60)29(31(17)48)44-42-23-10-15(68(52,53)54)2-8-25(23)46/h1-13,45-48H,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H2,36,37,38,39,40)/b43-41+,44-42+
Synonyms:AZO-DYE RR6 HAPTEN
Definition date:2000-07-14
Last modified:2021-03-01
Identifier:2,2'-(1,3,5-triazine-2,4-diyldiimino)bis{5-hydroxy-6-[(E)-(2-hydroxy-5-sulfophenyl)diazenyl]naphthalene-1,7-disulfonic acid}

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