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DZJ

DZJ
Name:	3-benzyl-8-chloro-2-hydroxy-4H-pyrimido[2,1-b][1,3]benzothiazol-4-one
Formula:	C17 H11 Cl N2 O2 S
SMILES:	c1(ccc2c(c1)SC=4N2C(=O)C(Cc3ccccc3)=C(O)N=4)Cl
InChi:	InChI=1S/C17H11ClN2O2S/c18-11-6-7-13-14(9-11)23-17-19-15(21)12(16(22)20(13)17)8-10-4-2-1-3-5-10/h1-7,9,21H,8H2
Definition date:	2017-11-17
Last modified:	2020-02-14
Release date:	2017-12-13
Identifier:	3-benzyl-8-chloro-2-hydroxy-4H-pyrimido[2,1-b][1,3]benzothiazol-4-one

E1C

E1C
Name:	2,5-diethyl-1-methyl-4-sulfamoyl-pyrrole-3-carboxylic acid
Formula:	C10 H16 N2 O4 S
SMILES:	CCc1n(C)c(CC)c(c1C(O)=O)[S](N)(=O)=O
InChi:	InChI=1S/C10H16N2O4S/c1-4-6-8(10(13)14)9(17(11,15)16)7(5-2)12(6)3/h4-5H2,1-3H3,(H,13,14)(H2,11,15,16)
Definition date:	2019-10-01
Last modified:	2020-02-14
Release date:	2020-02-19
Identifier:	2,5-diethyl-1-methyl-4-sulfamoyl-pyrrole-3-carboxylic acid

E7F

E7F
Name:	1-[3-[(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-2,4,6-tris(oxidanyl)phenyl]-3-(4-hydroxyphenyl)propan-1-one
Formula:	C21 H24 O10
SMILES:	OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2c(O)cc(O)c(C(=O)CCc3ccc(O)cc3)c2O
InChi:	InChI=1S/C21H24O10/c22-8-14-17(27)19(29)20(30)21(31-14)16-13(26)7-12(25)15(18(16)28)11(24)6-3-9-1-4-10(23)5-2-9/h1-2,4-5,7,14,17,19-23,25-30H,3,6,8H2/t14-,17-,19+,20-,21+/m1/s1
Definition date:	2019-11-10
Last modified:	2020-02-14
Release date:	2020-02-19
Identifier:	1-[3-[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-2,4,6-tris(oxidanyl)phenyl]-3-(4-hydroxyphenyl)propan-1-one

H92

H92
Name:	4-[5-[(1~{R},2~{R},4~{S})-7-azabicyclo[2.2.1]heptan-2-yl]-2-fluoranyl-pyridin-3-yl]benzamide
Formula:	C18 H18 F N3 O
SMILES:	NC(=O)c1ccc(cc1)c2cc(cnc2F)[CH]3C[CH]4CC[CH]3N4
InChi:	InChI=1S/C18H18FN3O/c19-17-15(10-1-3-11(4-2-10)18(20)23)7-12(9-21-17)14-8-13-5-6-16(14)22-13/h1-4,7,9,13-14,16,22H,5-6,8H2,(H2,20,23)/t13-,14+,16+/m0/s1
Definition date:	2019-01-30
Last modified:	2020-02-14
Release date:	2020-02-19
Identifier:	4-[5-[(1~{R},2~{R},4~{S})-7-azabicyclo[2.2.1]heptan-2-yl]-2-fluoranyl-pyridin-3-yl]benzamide

HDW

HDW
Name:	(2~{S})-6-[2-(2-hydroxyethylsulfanyl)ethanoylamino]-2-[2-[2-[2-[[(4~{R})-5-oxidanyl-5-oxidanylidene-4-[[(4~{S})-5-oxidanyl-5-oxidanylidene-4-[2-[2-[2-[4-[16-(2~{H}-1,2,3,4-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]ethanoylamino]pentanoyl]amino]pentanoyl]amino]ethoxy]ethoxy]ethanoylamino]hexanoic acid
Formula:	C53 H93 N11 O20 S2
SMILES:	OCCSCC(=O)NCCCC[CH](NC(=O)COCCOCCNC(=O)CC[CH](NC(=O)CC[CH](NC(=O)COCCOCCNC(=O)CCC[S](=O)(=O)NC(=O)CCCCCCCCCCCCCCCc1n[nH]nn1)C(O)=O)C(O)=O)C(O)=O
InChi:	InChI=1S/C53H93N11O20S2/c65-28-35-85-39-50(72)54-25-15-14-17-40(51(73)74)58-48(70)37-83-33-32-82-30-27-56-45(67)23-21-41(52(75)76)57-46(68)24-22-42(53(77)78)59-49(71)38-84-34-31-81-29-26-55-44(66)20-16-36-86(79,80)62-47(69)19-13-11-9-7-5-3-1-2-4-6-8-10-12-18-43-60-63-64-61-43/h40-42,65H,1-39H2,(H,54,72)(H,55,66)(H,56,67)(H,57,68)(H,58,70)(H,59,71)(H,62,69)(H,73,74)(H,75,76)(H,77,78)(H,60,61,63,64)/t40-,41+,42-/m0/s1
Definition date:	2019-01-31
Last modified:	2020-02-14
Release date:	2020-02-05
Identifier:	(2~{S})-6-[2-(2-hydroxyethylsulfanyl)ethanoylamino]-2-[2-[2-[2-[[(4~{R})-5-oxidanyl-5-oxidanylidene-4-[[(4~{S})-5-oxidanyl-5-oxidanylidene-4-[2-[2-[2-[4-[16-(2~{H}-1,2,3,4-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]ethanoylamino]pentanoyl]amino]pentanoyl]amino]ethoxy]ethoxy]ethanoylamino]hexanoic acid

1G3

1G3
Name:	(2S)-1-[4-(aminomethyl)phenyl]-4-(methylsulfonyl)butan-2-amine
Formula:	C12 H20 N2 O2 S
SMILES:	O=S(=O)(C)CCC(N)Cc1ccc(cc1)CN
InChi:	InChI=1S/C12H20N2O2S/c1-17(15,16)7-6-12(14)8-10-2-4-11(9-13)5-3-10/h2-5,12H,6-9,13-14H2,1H3/t12-/m1/s1
Definition date:	2013-01-22
Last modified:	2020-02-14
Release date:	2013-01-25
Identifier:	(2S)-1-[4-(aminomethyl)phenyl]-4-(methylsulfonyl)butan-2-amine

1HF

1HF
Name:	(3E)-3-{(2Z)-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene}-2-oxo-2,3-dihydro-1H-indole-5-sulfonic acid
Formula:	C16 H10 N4 O6 S2
SMILES:	O=S(=O)(O)c4ccc3c(C(=NN=C1/S/C(C(=O)N1)=Cc2occc2)/C(=O)N3)c4
InChi:	InChI=1S/C16H10N4O6S2/c21-14-12(6-8-2-1-5-26-8)27-16(18-14)20-19-13-10-7-9(28(23,24)25)3-4-11(10)17-15(13)22/h1-7H,(H,17,19,22)(H,18,20,21)(H,23,24,25)/b12-6-
Definition date:	2013-02-06
Last modified:	2020-02-14
Release date:	2013-02-22
Identifier:	(3E)-3-{(2Z)-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene}-2-oxo-2,3-dihydro-1H-indole-5-sulfonic acid

PXK

PXK
Name:	6-(4,4-dimethylpent-2-ynyl)-4~{H}-pyrrolo[2,3-d][1,3]thiazole
Formula:	C12 H14 N2 S
SMILES:	CC(C)(C)C#CCc1c[nH]c2ncsc12
InChi:	InChI=1S/C12H14N2S/c1-12(2,3)6-4-5-9-7-13-11-10(9)15-8-14-11/h7-8,13H,5H2,1-3H3
Definition date:	2010-12-16
Last modified:	2020-02-13
Identifier:	6-(4,4-dimethylpent-2-ynyl)-4~{H}-pyrrolo[2,3-d][1,3]thiazole

STT

STT
Name:	2-[(5~{E})-5-[[3-[4-(2-fluoranylphenoxy)phenyl]-1-phenyl-pyrazol-4-yl]methylidene]-4-oxidanylidene-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid
Formula:	C27 H20 F N3 O5 S3
SMILES:	O[S](=O)(=O)CCN1C(=S)SC(=Cc2cn(nc2c3ccc(Oc4ccccc4F)cc3)c5ccccc5)C1=O
InChi:	InChI=1S/C27H20FN3O5S3/c28-22-8-4-5-9-23(22)36-21-12-10-18(11-13-21)25-19(17-31(29-25)20-6-2-1-3-7-20)16-24-26(32)30(27(37)38-24)14-15-39(33,34)35/h1-13,16-17H,14-15H2,(H,33,34,35)/b24-16+
Definition date:	2008-11-17
Last modified:	2020-02-13
Identifier:	2-[(5~{E})-5-[[3-[4-(2-fluoranylphenoxy)phenyl]-1-phenyl-pyrazol-4-yl]methylidene]-4-oxidanylidene-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid

CZ6

CZ6
Name:	2-[(~{Z})-[1-(2-azanyl-1,3-thiazol-4-yl)-2-oxidanylidene-2-[[(6~{S})-4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl]methylamino]ethylidene]amino]oxy-2-methyl-propanoic acid
Formula:	C16 H25 B N4 O6 S
SMILES:	C[CH]1CC(C)(C)OB(CNC(=O)C(=NOC(C)(C)C(O)=O)c2csc(N)n2)O1
InChi:	InChI=1S/C16H25BN4O6S/c1-9-6-15(2,3)26-17(25-9)8-19-12(22)11(10-7-28-14(18)20-10)21-27-16(4,5)13(23)24/h7,9H,6,8H2,1-5H3,(H2,18,20)(H,19,22)(H,23,24)/b21-11-/t9-/m0/s1
Definition date:	2010-04-20
Last modified:	2020-02-13
Identifier:	2-[(~{Z})-[1-(2-azanyl-1,3-thiazol-4-yl)-2-oxidanylidene-2-[[(6~{S})-4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl]methylamino]ethylidene]amino]oxy-2-methyl-propanoic acid

2WE

2WE
Name:	2-[2-(cyclopropylcarbonylamino)pyridin-4-yl]-4-methoxy-1,3-thiazole-5-carboxamide
Formula:	C14 H14 N4 O3 S
SMILES:	COc1nc(sc1C(N)=O)c2ccnc(NC(=O)C3CC3)c2
InChi:	InChI=1S/C14H14N4O3S/c1-21-13-10(11(15)19)22-14(18-13)8-4-5-16-9(6-8)17-12(20)7-2-3-7/h4-7H,2-3H2,1H3,(H2,15,19)(H,16,17,20)
Definition date:	2014-03-11
Last modified:	2020-02-13
Release date:	2015-04-08
Identifier:	2-[2-(cyclopropylcarbonylamino)pyridin-4-yl]-4-methoxy-1,3-thiazole-5-carboxamide

2PK

2PK
Name:	(5~{E})-2-azanylidene-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
Formula:	C10 H8 N2 O2 S
SMILES:	Oc1ccc(cc1)C=C2SC(=N)NC2=O
InChi:	InChI=1S/C10H8N2O2S/c11-10-12-9(14)8(15-10)5-6-1-3-7(13)4-2-6/h1-5,13H,(H2,11,12,14)/b8-5+
Definition date:	2013-12-24
Last modified:	2020-02-12
Release date:	2014-01-08
Identifier:	(5~{E})-2-azanylidene-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one

2PV

2PV
Name:	(5~{E})-5-[(4-aminophenyl)methylidene]-2-azanylidene-1,3-thiazolidin-4-one
Formula:	C10 H9 N3 O S
SMILES:	Nc1ccc(cc1)C=C2SC(=N)NC2=O
InChi:	InChI=1S/C10H9N3OS/c11-7-3-1-6(2-4-7)5-8-9(14)13-10(12)15-8/h1-5H,11H2,(H2,12,13,14)/b8-5+
Definition date:	2013-12-24
Last modified:	2020-02-12
Release date:	2014-01-08
Identifier:	(5~{E})-5-[(4-aminophenyl)methylidene]-2-azanylidene-1,3-thiazolidin-4-one

2PW

2PW
Name:	(5~{E})-3-[(2~{R})-butan-2-yl]-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
Formula:	C14 H15 N O2 S2
SMILES:	CC[CH](C)N1C(=S)SC(=Cc2ccc(O)cc2)C1=O
InChi:	InChI=1S/C14H15NO2S2/c1-3-9(2)15-13(17)12(19-14(15)18)8-10-4-6-11(16)7-5-10/h4-9,16H,3H2,1-2H3/b12-8+/t9-/m1/s1
Definition date:	2013-12-24
Last modified:	2020-02-12
Release date:	2014-01-08
Identifier:	(5~{E})-3-[(2~{R})-butan-2-yl]-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

2Q0

2Q0
Name:	(5~{Z})-5-[(4-hydroxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
Formula:	C14 H15 N O2 S2
SMILES:	CC(C)CN1C(=S)SC(=Cc2ccc(O)cc2)C1=O
InChi:	InChI=1S/C14H15NO2S2/c1-9(2)8-15-13(17)12(19-14(15)18)7-10-3-5-11(16)6-4-10/h3-7,9,16H,8H2,1-2H3/b12-7-
Definition date:	2013-12-29
Last modified:	2020-02-12
Release date:	2014-01-15
Identifier:	(5~{Z})-5-[(4-hydroxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one

2RY

2RY
Name:	1-[4-(7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone
Formula:	C22 H21 F3 N4 O S
SMILES:	FC(F)(F)c1ccccc1CC(=O)N2CCN(CC2)c3ncnc4sc5CCCc5c34
InChi:	InChI=1S/C22H21F3N4OS/c23-22(24,25)16-6-2-1-4-14(16)12-18(30)28-8-10-29(11-9-28)20-19-15-5-3-7-17(15)31-21(19)27-13-26-20/h1-2,4,6,13H,3,5,7-12H2
Definition date:	2014-01-15
Last modified:	2020-02-12
Release date:	2014-07-02
Identifier:	1-[4-(7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone

0F2

0F2
Name:	3-[4-(2-morpholin-4-ylethoxy)-2-(1~{H}-thieno[3,2-c]pyrazol-3-yl)-1~{H}-indol-6-yl]pentan-3-ol
Formula:	C24 H30 N4 O3 S
SMILES:	CCC(O)(CC)c1cc2[nH]c(cc2c(OCCN3CCOCC3)c1)c4n[nH]c5ccsc45
InChi:	InChI=1S/C24H30N4O3S/c1-3-24(29,4-2)16-13-19-17(21(14-16)31-11-8-28-6-9-30-10-7-28)15-20(25-19)22-23-18(26-27-22)5-12-32-23/h5,12-15,25,29H,3-4,6-11H2,1-2H3,(H,26,27)
Definition date:	2011-12-30
Last modified:	2020-02-12
Identifier:	3-[4-(2-morpholin-4-ylethoxy)-2-(1~{H}-thieno[3,2-c]pyrazol-3-yl)-1~{H}-indol-6-yl]pentan-3-ol

0F5

0F5
Name:	(5~{Z})-5-[[3-[6-[(4-azanylcyclohexyl)amino]pyrazin-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
Formula:	C20 H21 N5 O2 S
SMILES:	N[CH]1CC[CH](CC1)Nc2cncc(n2)c3cccc(C=C4SC(=O)NC4=O)c3
InChi:	InChI=1S/C20H21N5O2S/c21-14-4-6-15(7-5-14)23-18-11-22-10-16(24-18)13-3-1-2-12(8-13)9-17-19(26)25-20(27)28-17/h1-3,8-11,14-15H,4-7,21H2,(H,23,24)(H,25,26,27)/b17-9-/t14-,15-
Definition date:	2012-01-04
Last modified:	2020-02-12
Identifier:	(5~{Z})-5-[[3-[6-[(4-azanylcyclohexyl)amino]pyrazin-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

1FJ

1FJ
Name:	~{N}-(2,3-dimethylphenyl)-7-oxidanylidene-12-sulfanylidene-5,11-dithia-1,8-diazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),3,9-triene-10-carboxamide
Formula:	C17 H13 N3 O2 S3
SMILES:	Cc1cccc(NC(=O)C2=C3NC(=O)c4sccc4N3C(=S)S2)c1C
InChi:	InChI=1S/C17H13N3O2S3/c1-8-4-3-5-10(9(8)2)18-16(22)13-14-19-15(21)12-11(6-7-24-12)20(14)17(23)25-13/h3-7H,1-2H3,(H,18,22)(H,19,21)
Definition date:	2013-01-16
Last modified:	2020-02-12
Release date:	2013-09-11
Identifier:	~{N}-(2,3-dimethylphenyl)-7-oxidanylidene-12-sulfanylidene-5,11-dithia-1,8-diazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),3,9-triene-10-carboxamide

WI5

WI5
Name:	{(3R)-5-methyl-3-[(morpholin-4-yl)methyl]-2,3-dihydro[1,4]oxazino[2,3,4-hi]indol-6-yl}(naphthalen-1-yl)methanone
Formula:	C27 H26 N2 O3
SMILES:	c2ccc1cccc(c1c2)C(=O)c3c(C)n5C(COc4cccc3c45)CN6CCOCC6
InChi:	InChI=1S/C27H26N2O3/c1-18-25(27(30)22-9-4-7-19-6-2-3-8-21(19)22)23-10-5-11-24-26(23)29(18)20(17-32-24)16-28-12-14-31-15-13-28/h2-11,20H,12-17H2,1H3/t20-/m1/s1
Definition date:	2019-07-15
Last modified:	2020-02-07
Release date:	2020-02-12
Identifier:	{(3R)-5-methyl-3-[(morpholin-4-yl)methyl]-2,3-dihydro[1,4]oxazino[2,3,4-hi]indol-6-yl}(naphthalen-1-yl)methanone

L4M

L4M
Name:	4-{[(1S,2S)-2-(carboxymethyl)cyclopentyl]methyl}benzoic acid
Formula:	C15 H18 O4
SMILES:	C1(CCCC1CC(O)=O)Cc2ccc(cc2)C(O)=O
InChi:	InChI=1S/C15H18O4/c16-14(17)9-13-3-1-2-12(13)8-10-4-6-11(7-5-10)15(18)19/h4-7,12-13H,1-3,8-9H2,(H,16,17)(H,18,19)/t12-,13-/m0/s1
Definition date:	2019-02-06
Last modified:	2020-02-07
Release date:	2020-02-12
Identifier:	4-{[(1S,2S)-2-(carboxymethyl)cyclopentyl]methyl}benzoic acid

L4S

L4S
Name:	2',5'-dideoxy-5'-[4-({[(1S,2R)-2-(2-hydroxybenzene-1-carbonyl)cyclopentyl]acetyl}amino)-1H-1,2,3-triazol-1-yl]cytidine
Formula:	C25 H29 N7 O6
SMILES:	C(=O)(Nc3nnn(CC2C(CC(N1C=CC(N)=NC1=O)O2)O)c3)CC5CCCC5C(c4ccccc4O)=O
InChi:	InChI=1S/C25H29N7O6/c26-20-8-9-32(25(37)27-20)23-11-18(34)19(38-23)12-31-13-21(29-30-31)28-22(35)10-14-4-3-6-15(14)24(36)16-5-1-2-7-17(16)33/h1-2,5,7-9,13-15,18-19,23,33-34H,3-4,6,10-12H2,(H,28,35)(H2,26,27,37)/t14-,15+,18-,19+,23+/m0/s1
Definition date:	2019-02-06
Last modified:	2020-02-07
Release date:	2020-02-12
Identifier:	2',5'-dideoxy-5'-[4-({[(1S,2R)-2-(2-hydroxybenzene-1-carbonyl)cyclopentyl]acetyl}amino)-1H-1,2,3-triazol-1-yl]cytidine

L5A

L5A
Name:	(4-{[(1S,2S)-2-(carboxymethyl)cyclopentyl]methyl}phenyl)acetic acid
Formula:	C16 H20 O4
SMILES:	C1(C(CC(O)=O)CCC1)Cc2ccc(cc2)CC(O)=O
InChi:	InChI=1S/C16H20O4/c17-15(18)9-12-6-4-11(5-7-12)8-13-2-1-3-14(13)10-16(19)20/h4-7,13-14H,1-3,8-10H2,(H,17,18)(H,19,20)/t13-,14-/m0/s1
Definition date:	2019-02-06
Last modified:	2020-02-07
Release date:	2020-02-12
Identifier:	(4-{[(1S,2S)-2-(carboxymethyl)cyclopentyl]methyl}phenyl)acetic acid

L5J

L5J
Name:	(4-{[(1R,2R)-2-(carboxymethyl)cyclopentyl]methyl}phenyl)acetic acid
Formula:	C16 H20 O4
SMILES:	C1(C(CC(O)=O)CCC1)Cc2ccc(cc2)CC(O)=O
InChi:	InChI=1S/C16H20O4/c17-15(18)9-12-6-4-11(5-7-12)8-13-2-1-3-14(13)10-16(19)20/h4-7,13-14H,1-3,8-10H2,(H,17,18)(H,19,20)/t13-,14-/m1/s1
Definition date:	2019-02-06
Last modified:	2020-02-07
Release date:	2020-02-12
Identifier:	(4-{[(1R,2R)-2-(carboxymethyl)cyclopentyl]methyl}phenyl)acetic acid

J4B

J4B
Name:	~{N}'-[(2~{S})-2-[3,5-bis(fluoranyl)phenyl]-2-oxidanyl-ethanoyl]-2-ethyl-3-methyl-4-oxidanyl-benzohydrazide
Formula:	C18 H18 F2 N2 O4
SMILES:	CCc1c(C)c(O)ccc1C(=O)NNC(=O)[CH](O)c2cc(F)cc(F)c2
InChi:	InChI=1S/C18H18F2N2O4/c1-3-13-9(2)15(23)5-4-14(13)17(25)21-22-18(26)16(24)10-6-11(19)8-12(20)7-10/h4-8,16,23-24H,3H2,1-2H3,(H,21,25)(H,22,26)/t16-/m0/s1
Definition date:	2019-01-23
Last modified:	2020-02-07
Release date:	2020-02-12
Identifier:	~{N}'-[(2~{S})-2-[3,5-bis(fluoranyl)phenyl]-2-oxidanyl-ethanoyl]-2-ethyl-3-methyl-4-oxidanyl-benzohydrazide

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