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57U
57U
Name:1-ethyl-3-[4-(hydroxymethyl)-5-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]urea
Formula:C11 H14 N4 O2 S
SMILES:c2(sc(c1cccn1)c(CO)n2)NC(=O)NCC
InChi:InChI=1S/C11H14N4O2S/c1-2-12-10(17)15-11-14-8(6-16)9(18-11)7-4-3-5-13-7/h3-5,13,16H,2,6H2,1H3,(H2,12,14,15,17)
Definition date:2015-08-13
Last modified:2015-11-20
Release date:2015-11-25
Identifier:1-ethyl-3-[4-(hydroxymethyl)-5-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]urea
4EH
4EH
Name:(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(pyrazin-2-ylsulfanyl)methyl]pyrrolidin-3-ol
Formula:C16 H19 N7 O S
SMILES:OC3CN(Cc1cnc2c1ncnc2N)CC3CSc4cnccn4
InChi:InChI=1S/C16H19N7OS/c17-16-15-14(21-9-22-16)10(3-20-15)5-23-6-11(12(24)7-23)8-25-13-4-18-1-2-19-13/h1-4,9,11-12,20,24H,5-8H2,(H2,17,21,22)/t11-,12+/m1/s1
Definition date:2015-03-09
Last modified:2015-11-20
Release date:2015-11-25
Identifier:(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(pyrazin-2-ylsulfanyl)methyl]pyrrolidin-3-ol
3RY
3RY
Name:2-{[5-(naphthalen-1-ylmethyl)-4-oxo-4H-1lambda~4~,3-thiazol-2-yl]amino}benzoic acid
Formula:C21 H16 N2 O3 S
SMILES:O=C(O)c1ccccc1NC2=NC(=O)C(=S2)Cc3cccc4c3cccc4
InChi:InChI=1S/C21H16N2O3S/c24-19-18(12-14-8-5-7-13-6-1-2-9-15(13)14)27-21(23-19)22-17-11-4-3-10-16(17)20(25)26/h1-11,27H,12H2,(H,25,26)(H,22,23,24)
Definition date:2014-10-15
Last modified:2015-11-06
Release date:2015-11-11
Identifier:2-{[5-(naphthalen-1-ylmethyl)-4-oxo-4H-1lambda~4~,3-thiazol-2-yl]amino}benzoic acid
O95
O95
Name:{(4S)-2-[7-(hydroxyamino)-6-methyl-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-oxazol-4-yl}(pyrrolidin-1-yl)methanone
Formula:C17 H17 F3 N4 O3 S
SMILES:FC(F)(F)c1cc2nc(sc2c(c1C)NO)C4=NC(C(=O)N3CCCC3)CO4
InChi:InChI=1S/C17H17F3N4O3S/c1-8-9(17(18,19)20)6-10-13(12(8)23-26)28-15(22-10)14-21-11(7-27-14)16(25)24-4-2-3-5-24/h6,11,23,26H,2-5,7H2,1H3/t11-/m0/s1
Definition date:2014-04-04
Last modified:2015-10-23
Release date:2015-10-28
Identifier:{(4S)-2-[7-(hydroxyamino)-6-methyl-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-oxazol-4-yl}(pyrrolidin-1-yl)methanone
P02
P02
Name:N'-{3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl}-N-ethyl-N-methylsulfuric diamide
Formula:C20 H25 F N6 O2 S2
SMILES:O=S(=O)(N(CC)C)Nc3c(F)c(c1nc(sc1c2nc(ncc2)N)C(C)(C)C)ccc3
InChi:InChI=1S/C20H25FN6O2S2/c1-6-27(5)31(28,29)26-13-9-7-8-12(15(13)21)16-17(14-10-11-23-19(22)24-14)30-18(25-16)20(2,3)4/h7-11,26H,6H2,1-5H3,(H2,22,23,24)
Definition date:2013-04-11
Last modified:2015-10-23
Release date:2015-10-28
Identifier:N'-{3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl}-N-ethyl-N-methylsulfuric diamide
N77
N77
Name:7-(hydroxyamino)-N-(pyridin-3-ylmethyl)-5-(trifluoromethyl)-1,3-benzothiazole-2-carboxamide 3-oxide
Formula:C15 H11 F3 N4 O3 S
SMILES:FC(F)(F)c3cc1c(sc([n+]1[O-])C(=O)NCc2cccnc2)c(c3)NO
InChi:InChI=1S/C15H11F3N4O3S/c16-15(17,18)9-4-10(21-24)12-11(5-9)22(25)14(26-12)13(23)20-7-8-2-1-3-19-6-8/h1-6,21,24H,7H2,(H,20,23)
Definition date:2014-06-03
Last modified:2015-10-16
Release date:2015-10-21
Identifier:7-(hydroxyamino)-N-(pyridin-3-ylmethyl)-5-(trifluoromethyl)-1,3-benzothiazole-2-carboxamide 3-oxide
2R2
2R2
Name:[4-(2-methoxyethyl)piperazin-1-yl][6-methyl-7-nitro-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanone
Formula:C17 H19 F3 N4 O4 S
SMILES:FC(F)(F)c1cc2nc(sc2c(c1C)[N+]([O-])=O)C(=O)N3CCN(CCOC)CC3
InChi:InChI=1S/C17H19F3N4O4S/c1-10-11(17(18,19)20)9-12-14(13(10)24(26)27)29-15(21-12)16(25)23-5-3-22(4-6-23)7-8-28-2/h9H,3-8H2,1-2H3
Definition date:2014-05-01
Last modified:2015-10-16
Release date:2015-10-21
Identifier:[4-(2-methoxyethyl)piperazin-1-yl][6-methyl-7-nitro-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanone
5GB
5GB
Name:4-(3-methylphenyl)-5-(1,5-naphthyridin-2-yl)-1,3-thiazol-2-amine
Formula:C18 H14 N4 S
SMILES:n1c4c(ccc1c3c(c2cc(ccc2)C)nc(N)s3)nccc4
InChi:InChI=1S/C18H14N4S/c1-11-4-2-5-12(10-11)16-17(23-18(19)22-16)15-8-7-13-14(21-15)6-3-9-20-13/h2-10H,1H3,(H2,19,22)
Definition date:2015-09-22
Last modified:2015-09-25
Release date:2015-09-30
Identifier:4-(3-methylphenyl)-5-(1,5-naphthyridin-2-yl)-1,3-thiazol-2-amine
HRW
HRW
Name:2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-N-[(2Z)-5-[3-(trifluoromethyl)benzyl]-1,3-thiazol-2(3H)-ylidene]acetamide
Formula:C19 H17 F3 N4 O S2
SMILES:O=C(N=C1/SC(=CN1)Cc2cccc(c2)C(F)(F)F)CSc3nc(cc(n3)C)C
InChi:InChI=1S/C19H17F3N4OS2/c1-11-6-12(2)25-18(24-11)28-10-16(27)26-17-23-9-15(29-17)8-13-4-3-5-14(7-13)19(20,21)22/h3-7,9H,8,10H2,1-2H3,(H,23,26,27)
Definition date:2014-08-05
Last modified:2015-09-25
Release date:2015-09-30
Identifier:2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-N-[(2Z)-5-[3-(trifluoromethyl)benzyl]-1,3-thiazol-2(3H)-ylidene]acetamide
3ZM
3ZM
Name:5-(4-chlorophenyl)-N-{(S)-[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl][(2R)-piperidin-2-yl]methyl}-1H-pyrrole-2-carboxamide
Formula:C22 H25 Cl N4 O2 S
SMILES:O=C(NC(c1nc(c(s1)CO)C)C2NCCCC2)c4ccc(c3ccc(Cl)cc3)n4
InChi:InChI=1S/C22H25ClN4O2S/c1-13-19(12-28)30-22(25-13)20(17-4-2-3-11-24-17)27-21(29)18-10-9-16(26-18)14-5-7-15(23)8-6-14/h5-10,17,20,24,26,28H,2-4,11-12H2,1H3,(H,27,29)/t17-,20+/m1/s1
Definition date:2014-12-22
Last modified:2015-09-04
Release date:2015-09-09
Identifier:5-(4-chlorophenyl)-N-{(S)-[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl][(2R)-piperidin-2-yl]methyl}-1H-pyrrole-2-carboxamide
54T
54T
Name:6-chloro-1,3-benzothiazol-2-amine
Formula:C7 H5 Cl N2 S
SMILES:n2c1c(cc(cc1)Cl)sc2N
InChi:InChI=1S/C7H5ClN2S/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1-3H,(H2,9,10)
Definition date:2015-07-24
Last modified:2015-09-04
Release date:2015-09-09
Identifier:6-chloro-1,3-benzothiazol-2-amine
4JM
4JM
Name:4-(methylsulfanyl)aniline
Formula:C7 H9 N S
SMILES:c1(SC)ccc(cc1)N
InChi:InChI=1S/C7H9NS/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3
Definition date:2015-03-23
Last modified:2015-08-07
Release date:2015-08-12
Identifier:4-(methylsulfanyl)aniline
V4E
V4E
Name:Thiamine Triphosphate
Formula:C12 H20 N4 O10 P3 S
SMILES:Cc1ncc(C[n+]2csc(CCO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)c2C)c(N)n1
InChi:InChI=1S/C12H19N4O10P3S/c1-8-11(30-7-16(8)6-10-5-14-9(2)15-12(10)13)3-4-24-28(20,21)26-29(22,23)25-27(17,18)19/h5,7H,3-4,6H2,1-2H3,(H5-,13,14,15,17,18,19,20,21,22,23)/p+1
Definition date:2015-06-24
Last modified:2015-07-31
Release date:2015-08-05
Identifier:[2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
52M
52M
Name:2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)-5-[(sulfanylcarbonyl)amino]benzoic acid
Formula:C21 H13 N O6 S
SMILES:SC(=O)Nc1cc(C(O)=O)c(cc1)C3=C2C=CC(C=C2Oc4c3ccc(c4)O)=O
InChi:InChI=1S/C21H13NO6S/c23-11-2-5-14-17(8-11)28-18-9-12(24)3-6-15(18)19(14)13-4-1-10(22-21(27)29)7-16(13)20(25)26/h1-9,23H,(H,25,26)(H2,22,27,29)
Definition date:2015-07-16
Last modified:2015-07-31
Release date:2015-08-05
Identifier:2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)-5-[(sulfanylcarbonyl)amino]benzoic acid
4RX
4RX
Name:N-[(4S,4aS,6S,8aR)-10-aminohexahydro-3H-4,8a-(epithiomethenoazeno)isochromen-6(1H)-yl]-3-chlorobenzamide
Formula:C17 H20 Cl N3 O2 S
SMILES:C4(NC(c1cccc(c1)Cl)=O)CC2C3COCC2(N=C(S3)N)CC4
InChi:InChI=1S/C17H20ClN3O2S/c18-11-3-1-2-10(6-11)15(22)20-12-4-5-17-9-23-8-14(13(17)7-12)24-16(19)21-17/h1-3,6,12-14H,4-5,7-9H2,(H2,19,21)(H,20,22)/t12-,13+,14+,17-/m0/s1
Definition date:2015-05-15
Last modified:2015-06-05
Release date:2015-06-10
Identifier:N-[(4S,4aS,6S,8aR)-10-aminohexahydro-3H-4,8a-(epithiomethenoazeno)isochromen-6(1H)-yl]-3-chlorobenzamide
4ED
4ED
Name:5,6-dimethyl-2-[(E)-2-(pyridin-3-yl)ethenyl]-1,3-benzothiazole
Formula:C16 H14 N2 S
SMILES:c1ccncc1C=Cc3nc2cc(C)c(cc2s3)C
InChi:InChI=1S/C16H14N2S/c1-11-8-14-15(9-12(11)2)19-16(18-14)6-5-13-4-3-7-17-10-13/h3-10H,1-2H3/b6-5+
Definition date:2015-03-06
Last modified:2015-05-22
Release date:2015-05-27
Identifier:5,6-dimethyl-2-[(E)-2-(pyridin-3-yl)ethenyl]-1,3-benzothiazole
K2T
K2T
Name:6-methyl-1,3-benzothiazol-2-amine
Formula:C8 H8 N2 S
SMILES:n1c2ccc(cc2sc1N)C
InChi:InChI=1S/C8H8N2S/c1-5-2-3-6-7(4-5)11-8(9)10-6/h2-4H,1H3,(H2,9,10)
Definition date:2015-02-12
Last modified:2015-05-08
Release date:2015-05-13
Identifier:6-methyl-1,3-benzothiazol-2-amine
37W
37W
Name:5-{[3-carbamoyl-4-(3,4-dimethylphenyl)-5-methylthiophen-2-yl]amino}-5-oxopentanoic acid
Formula:C19 H22 N2 O4 S
SMILES:O=C(Nc1sc(c(c1C(=O)N)c2ccc(c(c2)C)C)C)CCCC(=O)O
InChi:InChI=1S/C19H22N2O4S/c1-10-7-8-13(9-11(10)2)16-12(3)26-19(17(16)18(20)25)21-14(22)5-4-6-15(23)24/h7-9H,4-6H2,1-3H3,(H2,20,25)(H,21,22)(H,23,24)
Definition date:2014-07-02
Last modified:2015-05-08
Release date:2015-05-13
Identifier:5-{[3-carbamoyl-4-(3,4-dimethylphenyl)-5-methylthiophen-2-yl]amino}-5-oxopentanoic acid
7GM
7GM
Name:(3R)-1-(cyclopropylmethyl)-3-methyl-3-(4-methylsulfanylphenoxy)pyrrolidine
Formula:C16 H23 N O S
SMILES:CSc1ccc(O[C]2(C)CCN(CC3CC3)C2)cc1
InChi:InChI=1S/C16H23NOS/c1-16(9-10-17(12-16)11-13-3-4-13)18-14-5-7-15(19-2)8-6-14/h5-8,13H,3-4,9-12H2,1-2H3/t16-/m1/s1
Definition date:2015-03-08
Last modified:2015-05-08
Release date:2015-05-13
Identifier:(3R)-1-(cyclopropylmethyl)-3-methyl-3-(4-methylsulfanylphenoxy)pyrrolidine
8TM
8TM
Name:N-[4-(TRIFLUOROMETHYLSULFANYL)PHENYL]QUINAZOLIN-4-AMINE
Formula:C15 H10 F3 N3 S
SMILES:FC(F)(F)Sc1ccc(Nc2ncnc3ccccc23)cc1
InChi:InChI=1S/C15H10F3N3S/c16-15(17,18)22-11-7-5-10(6-8-11)21-14-12-3-1-2-4-13(12)19-9-20-14/h1-9H,(H,19,20,21)
Definition date:2015-03-08
Last modified:2015-05-08
Release date:2015-05-13
Identifier:N-[4-(trifluoromethylsulfanyl)phenyl]quinazolin-4-amine
3R4
3R4
Name:3-chloro-6-fluoro-1-benzothiophene-2-carboxylic acid
Formula:C9 H4 Cl F O2 S
SMILES:O=C(O)c2sc1cc(F)ccc1c2Cl
InChi:InChI=1S/C9H4ClFO2S/c10-7-5-2-1-4(11)3-6(5)14-8(7)9(12)13/h1-3H,(H,12,13)
Definition date:2014-10-13
Last modified:2015-05-01
Release date:2015-05-06
Identifier:3-chloro-6-fluoro-1-benzothiophene-2-carboxylic acid
3R6
3R6
Name:2-hydroxy-5-(methylsulfanyl)benzoic acid
Formula:C8 H8 O3 S
SMILES:O=C(O)c1cc(SC)ccc1O
InChi:InChI=1S/C8H8O3S/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3,(H,10,11)
Definition date:2014-10-13
Last modified:2015-05-01
Release date:2015-05-06
Identifier:2-hydroxy-5-(methylsulfanyl)benzoic acid
X00
X00
Name:{(1,1,3,3-tetramethyldisiloxane-1,3-diyl)bis[5-(methylsulfanyl)benzene-3,1-diyl]}bis({4-[3-(aminomethyl)phenyl]piperidin-1-yl}methanone)
Formula:C44 H58 N4 O3 S2 Si2
SMILES:O=C(c1cc(cc(SC)c1)[Si](O[Si](c4cc(C(=O)N3CCC(c2cccc(c2)CN)CC3)cc(SC)c4)(C)C)(C)C)N6CCC(c5cccc(c5)CN)CC6
InChi:InChI=1S/C44H58N4O3S2Si2/c1-52-39-23-37(43(49)47-17-13-33(14-18-47)35-11-7-9-31(21-35)29-45)25-41(27-39)54(3,4)51-55(5,6)42-26-38(24-40(28-42)53-2)44(50)48-19-15-34(16-20-48)36-12-8-10-32(22-36)30-46/h7-12,21-28,33-34H,13-20,29-30,45-46H2,1-6H3
Definition date:2013-09-17
Last modified:2015-03-13
Release date:2015-03-18
Identifier:{(1,1,3,3-tetramethyldisiloxane-1,3-diyl)bis[5-(methylsulfanyl)benzene-3,1-diyl]}bis({4-[3-(aminomethyl)phenyl]piperidin-1-yl}methanone)
DXO
DXO
Name:2-(2,6-DIMETHYLPHENYL)-4-(METHYLSULFANYL)-6-(PIPERAZIN-1-YL)-1,3,5-TRIAZINE
Formula:C16 H21 N5 S
SMILES:n1c(SC)nc(nc1N2CCNCC2)c3c(cccc3C)C
InChi:InChI=1S/C16H21N5S/c1-11-5-4-6-12(2)13(11)14-18-15(20-16(19-14)22-3)21-9-7-17-8-10-21/h4-6,17H,7-10H2,1-3H3
Definition date:2014-07-02
Last modified:2015-02-27
Release date:2015-03-04
Identifier:2-(2,6-dimethylphenyl)-4-(methylsulfanyl)-6-(piperazin-1-yl)-1,3,5-triazine
3Z4
3Z4
Name:4-{2-amino-4-methyl-3-[2-(methylamino)-1,3-benzothiazol-6-yl]benzoyl}-1-methyl-2,5-diphenyl-1,2-dihydro-3H-pyrazol-3-one
Formula:C32 H27 N5 O2 S
SMILES:O=C3N(c1ccccc1)N(C(c2ccccc2)=C3C(=O)c6ccc(c(c4ccc5nc(sc5c4)NC)c6N)C)C
InChi:InChI=1S/C32H27N5O2S/c1-19-14-16-23(28(33)26(19)21-15-17-24-25(18-21)40-32(34-2)35-24)30(38)27-29(20-10-6-4-7-11-20)36(3)37(31(27)39)22-12-8-5-9-13-22/h4-18H,33H2,1-3H3,(H,34,35)
Definition date:2014-12-11
Last modified:2015-01-23
Release date:2015-01-28
Identifier:4-{2-amino-4-methyl-3-[2-(methylamino)-1,3-benzothiazol-6-yl]benzoyl}-1-methyl-2,5-diphenyl-1,2-dihydro-3H-pyrazol-3-one

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