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4MI

4MI
Name:	4-methylsulfanylbenzoic acid
Formula:	C8 H8 O2 S
SMILES:	CSc1ccc(cc1)C(O)=O
InChi:	InChI=1S/C8H8O2S/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)
Definition date:	2016-07-11
Last modified:	2018-01-12
Release date:	2018-01-17
Identifier:	4-methylsulfanylbenzoic acid

AQY

AQY
Name:	N-{4-[2-(4-fluoro-3-methylphenyl)imidazo[1,2-b]pyridazin-3-yl]pyridin-2-yl}-2-methyl-1-oxo-1lambda~5~-pyridine-4-carboxamide
Formula:	C25 H19 F N6 O2
SMILES:	c1(ccc(F)c(C)c1)c4c(c3cc(NC(c2cc([n+](cc2)[O-])C)=O)ncc3)n5c(n4)cccn5
InChi:	InChI=1S/C25H19FN6O2/c1-15-12-17(5-6-20(15)26)23-24(32-22(30-23)4-3-9-28-32)18-7-10-27-21(14-18)29-25(33)19-8-11-31(34)16(2)13-19/h3-14H,1-2H3,(H,27,29,33)
Definition date:	2017-07-25
Last modified:	2018-01-12
Release date:	2018-01-17
Identifier:	N-{4-[2-(4-fluoro-3-methylphenyl)imidazo[1,2-b]pyridazin-3-yl]pyridin-2-yl}-2-methyl-1-oxo-1lambda~5~-pyridine-4-carboxamide

R92

R92
Name:	4-chloranyl-~{N}-[(1~{S})-1-(2-hydroxyphenyl)ethyl]-3-sulfamoyl-benzamide
Formula:	C15 H15 Cl N2 O4 S
SMILES:	C[CH](NC(=O)c1ccc(Cl)c(c1)[S](N)(=O)=O)c2ccccc2O
InChi:	InChI=1S/C15H15ClN2O4S/c1-9(11-4-2-3-5-13(11)19)18-15(20)10-6-7-12(16)14(8-10)23(17,21)22/h2-9,19H,1H3,(H,18,20)(H2,17,21,22)/t9-/m0/s1
Definition date:	2017-05-11
Last modified:	2018-01-12
Release date:	2018-01-17
Identifier:	4-chloranyl-~{N}-[(1~{S})-1-(2-hydroxyphenyl)ethyl]-3-sulfamoyl-benzamide

RA1

RA1
Name:	2-chloranyl-4-nitro-~{N}-(4-sulfamoylphenyl)benzamide
Formula:	C13 H10 Cl N3 O5 S
SMILES:	N[S](=O)(=O)c1ccc(NC(=O)c2ccc(cc2Cl)[N+]([O-])=O)cc1
InChi:	InChI=1S/C13H10ClN3O5S/c14-12-7-9(17(19)20)3-6-11(12)13(18)16-8-1-4-10(5-2-8)23(15,21)22/h1-7H,(H,16,18)(H2,15,21,22)
Definition date:	2017-05-10
Last modified:	2018-01-12
Release date:	2018-01-17
Identifier:	2-chloranyl-4-nitro-~{N}-(4-sulfamoylphenyl)benzamide

RA9

RA9
Name:	2-[(5-azanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-~{N}-(4-sulfamoylphenyl)ethanamide
Formula:	C10 H11 N5 O3 S3
SMILES:	Nc1sc(SCC(=O)Nc2ccc(cc2)[S](N)(=O)=O)nn1
InChi:	InChI=1S/C10H11N5O3S3/c11-9-14-15-10(20-9)19-5-8(16)13-6-1-3-7(4-2-6)21(12,17)18/h1-4H,5H2,(H2,11,14)(H,13,16)(H2,12,17,18)
Definition date:	2017-05-11
Last modified:	2018-01-12
Release date:	2018-01-17
Identifier:	2-[(5-azanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-~{N}-(4-sulfamoylphenyl)ethanamide

D7D

D7D
Name:	N-{cis-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl}propane-1-sulfonamide
Formula:	C14 H21 N5 O2 S
SMILES:	c31nccc1c(N(C2CC(NS(CCC)(=O)=O)C2)C)ncn3
InChi:	InChI=1S/C14H21N5O2S/c1-3-6-22(20,21)18-10-7-11(8-10)19(2)14-12-4-5-15-13(12)16-9-17-14/h4-5,9-11,18H,3,6-8H2,1-2H3,(H,15,16,17)/t10-,11+
Definition date:	2017-10-20
Last modified:	2018-01-12
Release date:	2018-01-17
Identifier:	N-{cis-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl}propane-1-sulfonamide

6TV

6TV
Name:	~{N}-[2-(propylamino)ethyl]isoquinoline-5-sulfonamide
Formula:	C14 H19 N3 O2 S
SMILES:	CCCNCCN[S](=O)(=O)c1cccc2cnccc12
InChi:	InChI=1S/C14H19N3O2S/c1-2-7-15-9-10-17-20(18,19)14-5-3-4-12-11-16-8-6-13(12)14/h3-6,8,11,15,17H,2,7,9-10H2,1H3
Definition date:	2016-06-22
Last modified:	2018-01-12
Release date:	2018-01-17
Identifier:	~{N}-[2-(propylamino)ethyl]isoquinoline-5-sulfonamide

6TX

6TX
Name:	2-[isoquinolin-5-ylsulfonyl(propyl)amino]ethylazanium
Formula:	C14 H20 N3 O2 S
SMILES:	CCCN(CC[NH3+])[S](=O)(=O)c1cccc2cnccc12
InChi:	InChI=1S/C14H19N3O2S/c1-2-9-17(10-7-15)20(18,19)14-5-3-4-12-11-16-8-6-13(12)14/h3-6,8,11H,2,7,9-10,15H2,1H3/p+1
Definition date:	2016-06-22
Last modified:	2018-01-12
Release date:	2018-01-17
Identifier:	2-[isoquinolin-5-ylsulfonyl(propyl)amino]ethylazanium

6TY

6TY
Name:	5-[(2~{R})-2-methylpiperazin-1-yl]sulfonylisoquinoline
Formula:	C14 H17 N3 O2 S
SMILES:	C[CH]1CNCCN1[S](=O)(=O)c2cccc3cnccc23
InChi:	InChI=1S/C14H17N3O2S/c1-11-9-16-7-8-17(11)20(18,19)14-4-2-3-12-10-15-6-5-13(12)14/h2-6,10-11,16H,7-9H2,1H3/t11-/m1/s1
Definition date:	2016-06-22
Last modified:	2018-01-12
Release date:	2018-01-17
Identifier:	5-[(2~{R})-2-methylpiperazin-1-yl]sulfonylisoquinoline

6W4

6W4
Name:	(2~{S},4~{S})-1-[4-(aminomethyl)phenyl]carbonyl-4-(4-cyclopropyl-1,2,3-triazol-1-yl)-~{N}-(2,2-diphenylethyl)pyrrolidine-2-carboxamide
Formula:	C32 H34 N6 O2
SMILES:	NCc1ccc(cc1)C(=O)N2C[CH](C[CH]2C(=O)NCC(c3ccccc3)c4ccccc4)n5cc(nn5)C6CC6
InChi:	InChI=1S/C32H34N6O2/c33-18-22-11-13-26(14-12-22)32(40)37-20-27(38-21-29(35-36-38)25-15-16-25)17-30(37)31(39)34-19-28(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-14,21,25,27-28,30H,15-20,33H2,(H,34,39)/t27-,30-/m0/s1
Definition date:	2016-07-08
Last modified:	2018-01-12
Release date:	2018-01-17
Identifier:	(2~{S},4~{S})-1-[4-(aminomethyl)phenyl]carbonyl-4-(4-cyclopropyl-1,2,3-triazol-1-yl)-~{N}-(2,2-diphenylethyl)pyrrolidine-2-carboxamide

83S

83S
Name:	5-Hydroxy-4-(isoindoline-2-carbonyl)-2-isopropylbenzaldehyde
Formula:	C19 H19 N O3
SMILES:	C2c1c(cccc1)CN2C(c3cc(C(C)C)c(C=O)cc3O)=O
InChi:	InChI=1S/C19H19NO3/c1-12(2)16-8-17(18(22)7-15(16)11-21)19(23)20-9-13-5-3-4-6-14(13)10-20/h3-8,11-12,22H,9-10H2,1-2H3
Definition date:	2016-12-22
Last modified:	2018-01-12
Release date:	2018-01-17
Identifier:	4-(1,3-dihydro-2H-isoindole-2-carbonyl)-5-hydroxy-2-(propan-2-yl)benzaldehyde

71R

71R
Name:	dihydrostreptomycin
Formula:	C21 H41 N7 O12
SMILES:	CN[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1O[CH]2[CH](O[CH](C)[C]2(O)CO)O[CH]3[CH](O)[CH](O)[CH](NC(N)=N)[CH](O)[CH]3NC(N)=N
InChi:	InChI=1S/C21H41N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h5-18,26,29-36H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1
Definition date:	2016-08-12
Last modified:	2018-01-12
Release date:	2018-01-17
Identifier:	1-[(1~{R},2~{R},3~{S},4~{R},5~{R},6~{S})-3-carbamimidamido-4-[(2~{R},3~{R},4~{R},5~{S})-4-(hydroxymethyl)-3-[(2~{S},3~{S},4~{S},5~{R},6~{S})-6-(hydroxymethyl)-3-(methylamino)-4,5-bis(oxidanyl)oxan-2-yl]oxy-5-methyl-4-oxidanyl-oxolan-2-yl]oxy-2,5,6-tris(oxidanyl)cyclohexyl]guanidine

8D4

8D4
Name:	5-phenyl-1H-1,2,3-triazole-4-carboxylic acid
Formula:	C9 H7 N3 O2
SMILES:	OC(=O)c2c(c1ccccc1)nnn2
InChi:	InChI=1S/C9H7N3O2/c13-9(14)8-7(10-12-11-8)6-4-2-1-3-5-6/h1-5H,(H,13,14)(H,10,11,12)
Definition date:	2017-01-19
Last modified:	2018-01-12
Release date:	2018-01-17
Identifier:	5-phenyl-1H-1,2,3-triazole-4-carboxylic acid

C8K

C8K
Name:	~{N}-(1,3-benzodioxol-5-ylmethyl)-5-bromanyl-3-fluoranyl-pyridine-2-carboxamide
Formula:	C14 H10 Br F N2 O3
SMILES:	Fc1cc(Br)cnc1C(=O)NCc2ccc3OCOc3c2
InChi:	InChI=1S/C14H10BrFN2O3/c15-9-4-10(16)13(17-6-9)14(19)18-5-8-1-2-11-12(3-8)21-7-20-11/h1-4,6H,5,7H2,(H,18,19)
Definition date:	2017-11-20
Last modified:	2018-01-12
Release date:	2018-01-17
Identifier:	~{N}-(1,3-benzodioxol-5-ylmethyl)-5-bromanyl-3-fluoranyl-pyridine-2-carboxamide

9XT

9XT
Name:	3-[(4-azanyl-3-methyl-phenyl)methyl]-7-(furan-2-yl)-[1,2,3]triazolo[4,5-d]pyrimidin-5-amine
Formula:	C16 H15 N7 O
SMILES:	Cc1cc(Cn2nnc3c2nc(N)nc3c4occc4)ccc1N
InChi:	InChI=1S/C16H15N7O/c1-9-7-10(4-5-11(9)17)8-23-15-14(21-22-23)13(19-16(18)20-15)12-3-2-6-24-12/h2-7H,8,17H2,1H3,(H2,18,19,20)
Definition date:	2017-07-28
Last modified:	2018-01-12
Release date:	2018-01-17
Identifier:	3-[(4-azanyl-3-methyl-phenyl)methyl]-7-(furan-2-yl)-[1,2,3]triazolo[4,5-d]pyrimidin-5-amine

9XW

9XW
Name:	~{N}-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-4-methyl-4-oxidanyl-piperidine-1-carboxamide
Formula:	C19 H26 N4 O4 S
SMILES:	COc1ccc(N2CCOCC2)c3sc(NC(=O)N4CCC(C)(O)CC4)nc13
InChi:	InChI=1S/C19H26N4O4S/c1-19(25)5-7-23(8-6-19)18(24)21-17-20-15-14(26-2)4-3-13(16(15)28-17)22-9-11-27-12-10-22/h3-4,25H,5-12H2,1-2H3,(H,20,21,24)
Definition date:	2017-07-28
Last modified:	2018-01-12
Release date:	2018-01-17
Identifier:	~{N}-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-4-methyl-4-oxidanyl-piperidine-1-carboxamide

9Y1

9Y1
Name:	2-[3-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
Formula:	C14 H7 F4 N3 O2 S
SMILES:	c3(F)ccc(c2nn(c1nc(cs1)C(O)=O)c(C(F)(F)F)c2)cc3
InChi:	InChI=1S/C14H7F4N3O2S/c15-8-3-1-7(2-4-8)9-5-11(14(16,17)18)21(20-9)13-19-10(6-24-13)12(22)23/h1-6H,(H,22,23)
Definition date:	2017-06-26
Last modified:	2018-01-12
Release date:	2018-01-17
Identifier:	2-[3-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid

9Y2

9Y2
Name:	4-(3,3-dimethylbutanoylamino)-3,5-bis(fluoranyl)-~{N}-(1,3-thiazol-2-yl)benzamide
Formula:	C16 H17 F2 N3 O2 S
SMILES:	CC(C)(C)CC(=O)Nc1c(F)cc(cc1F)C(=O)Nc2sccn2
InChi:	InChI=1S/C16H17F2N3O2S/c1-16(2,3)8-12(22)20-13-10(17)6-9(7-11(13)18)14(23)21-15-19-4-5-24-15/h4-7H,8H2,1-3H3,(H,20,22)(H,19,21,23)
Definition date:	2017-07-28
Last modified:	2018-01-12
Release date:	2018-01-17
Identifier:	4-(3,3-dimethylbutanoylamino)-3,5-bis(fluoranyl)-~{N}-(1,3-thiazol-2-yl)benzamide

9Y7

9Y7
Name:	2-{3-(3,4-difluorophenyl)-5-hydroxy-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-1-yl}-1,3-thiazole-4-carboxylic acid
Formula:	C20 H14 F2 N4 O5 S2
SMILES:	c2(Cc1ccc(S(N)(=O)=O)cc1)c(O)n(nc2c3cc(c(cc3)F)F)c4scc(n4)C(=O)O
InChi:	InChI=1S/C20H14F2N4O5S2/c21-14-6-3-11(8-15(14)22)17-13(7-10-1-4-12(5-2-10)33(23,30)31)18(27)26(25-17)20-24-16(9-32-20)19(28)29/h1-6,8-9,27H,7H2,(H,28,29)(H2,23,30,31)
Definition date:	2017-06-26
Last modified:	2018-01-12
Release date:	2018-01-17
Identifier:	2-{3-(3,4-difluorophenyl)-5-hydroxy-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-1-yl}-1,3-thiazole-4-carboxylic acid

9YA

9YA
Name:	2-{3-([1,1'-biphenyl]-3-yl)-5-(cyclopropylmethyl)-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-1-yl}-1,3-thiazole-4-carboxylic acid
Formula:	C30 H26 N4 O4 S2
SMILES:	c1(cccc(c1)c5c(Cc2ccc(S(N)(=O)=O)cc2)c(CC3CC3)n(c4nc(cs4)C(O)=O)n5)c6ccccc6
InChi:	InChI=1S/C30H26N4O4S2/c31-40(37,38)24-13-11-19(12-14-24)15-25-27(16-20-9-10-20)34(30-32-26(18-39-30)29(35)36)33-28(25)23-8-4-7-22(17-23)21-5-2-1-3-6-21/h1-8,11-14,17-18,20H,9-10,15-16H2,(H,35,36)(H2,31,37,38)
Definition date:	2017-06-26
Last modified:	2018-01-12
Release date:	2018-01-17
Identifier:	2-{3-([1,1'-biphenyl]-3-yl)-5-(cyclopropylmethyl)-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-1-yl}-1,3-thiazole-4-carboxylic acid

9YD

9YD
Name:	2-[3-(3,4-difluorophenyl)-5-hydroxy-1H-pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
Formula:	C13 H7 F2 N3 O3 S
SMILES:	c1(F)c(F)cc(cc1)c3cc(n(c2scc(n2)C(O)=O)n3)O
InChi:	InChI=1S/C13H7F2N3O3S/c14-7-2-1-6(3-8(7)15)9-4-11(19)18(17-9)13-16-10(5-22-13)12(20)21/h1-5,19H,(H,20,21)
Definition date:	2017-06-26
Last modified:	2018-01-12
Release date:	2018-01-17
Identifier:	2-[3-(3,4-difluorophenyl)-5-hydroxy-1H-pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid

9DE

9DE
Name:	4-[(4-bromophenyl)sulfonylamino]benzenesulfonamide
Formula:	C12 H11 Br N2 O4 S2
SMILES:	N[S](=O)(=O)c1ccc(N[S](=O)(=O)c2ccc(Br)cc2)cc1
InChi:	InChI=1S/C12H11BrN2O4S2/c13-9-1-5-12(6-2-9)21(18,19)15-10-3-7-11(8-4-10)20(14,16)17/h1-8,15H,(H2,14,16,17)
Definition date:	2017-05-10
Last modified:	2018-01-12
Release date:	2018-01-17
Identifier:	4-[(4-bromophenyl)sulfonylamino]benzenesulfonamide

9DH

9DH
Name:	2-[methyl(phenyl)amino]-~{N}-(4-sulfamoylphenyl)ethanamide
Formula:	C15 H17 N3 O3 S
SMILES:	CN(CC(=O)Nc1ccc(cc1)[S](N)(=O)=O)c2ccccc2
InChi:	InChI=1S/C15H17N3O3S/c1-18(13-5-3-2-4-6-13)11-15(19)17-12-7-9-14(10-8-12)22(16,20)21/h2-10H,11H2,1H3,(H,17,19)(H2,16,20,21)
Definition date:	2017-05-10
Last modified:	2018-01-12
Release date:	2018-01-17
Identifier:	2-[methyl(phenyl)amino]-~{N}-(4-sulfamoylphenyl)ethanamide

9E1

9E1
Name:	2-methoxy-N-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}-5-sulfamoylbenzamide
Formula:	C18 H20 N6 O4 S
SMILES:	n1ncn(C(C)C)c1c3cccc(NC(=O)c2cc(ccc2OC)S(=O)(=O)N)n3
InChi:	InChI=1S/C18H20N6O4S/c1-11(2)24-10-20-23-17(24)14-5-4-6-16(21-14)22-18(25)13-9-12(29(19,26)27)7-8-15(13)28-3/h4-11H,1-3H3,(H2,19,26,27)(H,21,22,25)
Definition date:	2017-04-21
Last modified:	2018-01-12
Release date:	2018-01-17
Identifier:	2-methoxy-N-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}-5-sulfamoylbenzamide

9E2

9E2
Name:	2-(4-chloranyl-5-methyl-3-nitro-pyrazol-1-yl)-~{N}-(4-sulfamoylphenyl)ethanamide
Formula:	C12 H12 Cl N5 O5 S
SMILES:	Cc1n(CC(=O)Nc2ccc(cc2)[S](N)(=O)=O)nc(c1Cl)[N+]([O-])=O
InChi:	InChI=1S/C12H12ClN5O5S/c1-7-11(13)12(18(20)21)16-17(7)6-10(19)15-8-2-4-9(5-3-8)24(14,22)23/h2-5H,6H2,1H3,(H,15,19)(H2,14,22,23)
Definition date:	2017-05-11
Last modified:	2018-01-12
Release date:	2018-01-17
Identifier:	2-(4-chloranyl-5-methyl-3-nitro-pyrazol-1-yl)-~{N}-(4-sulfamoylphenyl)ethanamide

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