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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

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

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

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

SEZ

SEZ
Name:	1,3,5-trimethylbenzene
Formula:	C9 H12
SMILES:	Cc1cc(C)cc(C)c1
InChi:	InChI=1S/C9H12/c1-7-4-8(2)6-9(3)5-7/h4-6H,1-3H3
Synonyms:	mesitylene
Definition date:	2020-11-13
Last modified:	2021-03-01
Release date:	2020-12-02
Identifier:	1,3,5-trimethylbenzene

KN9

KN9
Name:	N-[2-[[[3-(4'-Chlorophenyl)-2-propenyl]methylamino]methyl]phenyl]-N-(2-hydroxyethyl)-4'-methoxybenzenesulfonamide
Formula:	C26 H29 Cl N2 O4 S
SMILES:	CN(Cc1ccccc1N(CCO)S(c2ccc(OC)cc2)(=O)=O)CC=Cc3ccc(cc3)Cl
InChi:	InChI=1S/C26H29ClN2O4S/c1-28(17-5-6-21-9-11-23(27)12-10-21)20-22-7-3-4-8-26(22)29(18-19-30)34(31,32)25-15-13-24(33-2)14-16-25/h3-16,30H,17-20H2,1-2H3/b6-5+
Synonyms:	N-[2-({[(2E)-3-(4-chlorophenyl)prop-2-en-1-yl](methyl)amino}methyl)phenyl]-N-(2-hydroxyethyl)-4-methoxybenzene-1-sulfonamide
Definition date:	2018-08-21
Last modified:	2021-03-01
Release date:	2019-08-28
Identifier:	N-[2-({[(2E)-3-(4-chlorophenyl)prop-2-en-1-yl](methyl)amino}methyl)phenyl]-N-(2-hydroxyethyl)-4-methoxybenzene-1-sulfonamide

SFY

SFY
Name:	4-amino-N-(pyridin-2-yl)benzenesulfonamide
Formula:	C11 H11 N3 O2 S
SMILES:	O=S(=O)(Nc1ncccc1)c2ccc(N)cc2
InChi:	InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14)
Synonyms:	Sulfapyridine
Definition date:	2012-11-09
Last modified:	2021-03-01
Release date:	2013-06-05
Identifier:	4-amino-N-(pyridin-2-yl)benzenesulfonamide

KPW

KPW
Name:	4-[[4-[5,5-dimethyl-2-(6-methylpyridin-2-yl)-4,6-dihydropyrrolo[1,2-b]pyrazol-3-yl]pyridin-2-yl]amino]benzenesulfonamide
Formula:	C25 H26 N6 O2 S
SMILES:	Cc1cccc(n1)c2nn3CC(C)(C)Cc3c2c4ccnc(Nc5ccc(cc5)[S](N)(=O)=O)c4
InChi:	InChI=1S/C25H26N6O2S/c1-16-5-4-6-20(28-16)24-23(21-14-25(2,3)15-31(21)30-24)17-11-12-27-22(13-17)29-18-7-9-19(10-8-18)34(26,32)33/h4-13H,14-15H2,1-3H3,(H,27,29)(H2,26,32,33)
Synonyms:	I39LT379
Definition date:	2019-06-13
Last modified:	2021-03-01
Release date:	2020-06-03
Identifier:	4-[[4-[5,5-dimethyl-2-(6-methylpyridin-2-yl)-4,6-dihydropyrrolo[1,2-b]pyrazol-3-yl]pyridin-2-yl]amino]benzenesulfonamide

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

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

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}

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

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]

0T3

0T3
Name:	4-[(5R)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl]benzonitrile
Formula:	C14 H13 N3
SMILES:	N#Cc1ccc(cc1)C3n2cncc2CCC3
InChi:	InChI=1S/C14H13N3/c15-8-11-4-6-12(7-5-11)14-3-1-2-13-9-16-10-17(13)14/h4-7,9-10,14H,1-3H2/t14-/m1/s1
Synonyms:	fadrozole
Definition date:	2012-05-30
Last modified:	2021-03-01
Release date:	2013-01-25
Identifier:	4-[(5R)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl]benzonitrile

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

16R

16R
Name:	(methylsulfanyl)benzene
Formula:	C7 H8 S
SMILES:	CSc1ccccc1
InChi:	InChI=1S/C7H8S/c1-8-7-5-3-2-4-6-7/h2-6H,1H3
Synonyms:	methyl phenyl sulfide
Definition date:	2012-10-22
Last modified:	2021-03-01
Release date:	2013-10-30
Identifier:	(methylsulfanyl)benzene

BBA

BBA
Name:	2,7-BIS-(4-AMIDINOBENZYLIDENE)-CYCLOHEPTAN-1-ONE
Formula:	C23 H28 N4 O
SMILES:	O=C1C(CCCCC1Cc2ccc(C(=[N@H])N)cc2)Cc3ccc(C(=[N@H])N)cc3
InChi:	InChI=1S/C23H28N4O/c24-22(25)17-9-5-15(6-10-17)13-19-3-1-2-4-20(21(19)28)14-16-7-11-18(12-8-16)23(26)27/h5-12,19-20H,1-4,13-14H2,(H3,24,25)(H3,26,27)/t19-,20-/m0/s1
Synonyms:	BIS-BENZAMIDINE
Definition date:	1999-07-08
Last modified:	2021-03-01
Identifier:	4,4'-{[(1S,3S)-2-oxocycloheptane-1,3-diyl]dimethanediyl}dibenzenecarboximidamide

BDA

BDA
Name:	4-METHYLBENZYL-N-BIS[DAUNOMYCIN]
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(O)C(C4)[NH2+]Cc5ccc(cc5)C[NH2+]C%10C(O)C(OC(OC9c8c(O)c7C(=O)c6c(OC)cccc6C(=O)c7c(O)c8CC(O)(C(=O)C)C9)C%10)C
InChi:	InChI=1S/C62H64N2O20/c1-25-51(67)35(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)24-64-36-18-42(82-26(2)52(36)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:	WP631
Definition date:	1999-07-08
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}-3-hydroxy-2-methyltetrahydro-2H-pyran-4-aminium) (non-preferred name)

BHT

BHT
Name:	N-[4-(BIS{4-[(3-SULFOPHENYL)AMINO]PHENYL}METHYLENE)CYCLOHEXA-2,5-DIEN-1-YLIDENE]-4-SULFOBENZENAMINIUM
Formula:	C37 H30 N3 O9 S3
SMILES:	O=S(=O)(O)c1cccc(c1)Nc2ccc(cc2)C(=C4/C=C/C(=[NH+]c3ccc(cc3)S(=O)(=O)O)C=C4)c6ccc(Nc5cccc(c5)S(=O)(=O)O)cc6
InChi:	InChI=1S/C37H29N3O9S3/c41-50(42,43)34-21-19-31(20-22-34)38-28-13-7-25(8-14-28)37(26-9-15-29(16-10-26)39-32-3-1-5-35(23-32)51(44,45)46)27-11-17-30(18-12-27)40-33-4-2-6-36(24-33)52(47,48)49/h1-24,39-40H,(H,41,42,43)(H,44,45,46)(H,47,48,49)/p+1
Synonyms:	BLUE HT
Definition date:	2005-06-03
Last modified:	2021-03-01
Identifier:	N-[4-(bis{4-[(3-sulfophenyl)amino]phenyl}methylidene)cyclohexa-2,5-dien-1-ylidene]-4-sulfoanilinium

LNR

LNR
Name:	L-NOREPINEPHRINE
Formula:	C8 H11 N O3
SMILES:	Oc1ccc(cc1O)C(O)CN
InChi:	InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/t8-/m0/s1
Synonyms:	NORADRENALINE
Definition date:	2001-03-28
Last modified:	2021-03-01
Identifier:	4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol

LRD

LRD
Name:	2-[(E)-(3-chloro-4-hydroxyphenyl)(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid
Formula:	C19 H12 Cl2 O5 S
SMILES:	ClC3=CC(=C(/c1ccc(O)c(Cl)c1)c2ccccc2S(=O)(=O)O)C=CC3=O
InChi:	InChI=1S/C19H12Cl2O5S/c20-14-9-11(5-7-16(14)22)19(12-6-8-17(23)15(21)10-12)13-3-1-2-4-18(13)27(24,25)26/h1-10,22H,(H,24,25,26)/b19-12+
Synonyms:	Chlorophenol Red
Definition date:	2013-10-23
Last modified:	2021-03-01
Release date:	2013-10-30
Identifier:	2-[(E)-(3-chloro-4-hydroxyphenyl)(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid

M29

M29
Name:	ETHYL 3-[4-(AMINOSULFONYL)PHENYL]PROPANOATE
Formula:	C11 H15 N O4 S
SMILES:	O=S(=O)(c1ccc(cc1)CCC(=O)OCC)N
InChi:	InChI=1S/C11H15NO4S/c1-2-16-11(13)8-5-9-3-6-10(7-4-9)17(12,14)15/h3-4,6-7H,2,5,8H2,1H3,(H2,12,14,15)
Synonyms:	4-PROPYL BENZENESULFONAMIDE ETHYL ESTER
Definition date:	2006-10-30
Last modified:	2021-03-01
Identifier:	ethyl 3-(4-sulfamoylphenyl)propanoate

785

785
Name:	2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-4-(TRIFLUOROMETHOXY)BENZENOLATE
Formula:	C15 H11 F3 N4 O2
SMILES:	FC(F)(F)Oc3cc(c2nc1cc(ccc1n2)C(=[NH2+])N)c([O-])cc3
InChi:	InChI=1S/C15H11F3N4O2/c16-15(17,18)24-8-2-4-12(23)9(6-8)14-21-10-3-1-7(13(19)20)5-11(10)22-14/h1-6,23H,(H3,19,20)(H,21,22)
Synonyms:	CRA_9785
Definition date:	2003-03-14
Last modified:	2021-03-01
Identifier:	2-{5-[amino(iminio)methyl]-1H-benzimidazol-2-yl}-4-(trifluoromethoxy)phenolate

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