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CV5

CV5
Name:	(3~{S})-3-[[1-(2-hydroxyethyl)-5-[(4-methoxynaphthalen-1-yl)methyl]-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-3-yl]carbonylamino]-3-phenyl-propanoic acid
Formula:	C30 H32 N4 O5
SMILES:	COc1ccc(CN2CCc3n(CCO)nc(C(=O)N[CH](CC(O)=O)c4ccccc4)c3C2)c5ccccc15
InChi:	InChI=1S/C30H32N4O5/c1-39-27-12-11-21(22-9-5-6-10-23(22)27)18-33-14-13-26-24(19-33)29(32-34(26)15-16-35)30(38)31-25(17-28(36)37)20-7-3-2-4-8-20/h2-12,25,35H,13-19H2,1H3,(H,31,38)(H,36,37)/t25-/m0/s1
Definition date:	2017-12-06
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	(3~{S})-3-[[1-(2-hydroxyethyl)-5-[(4-methoxynaphthalen-1-yl)methyl]-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-3-yl]carbonylamino]-3-phenyl-propanoic acid

KW8

KW8
Name:	(1~{S})-1-ethyl-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indole
Formula:	C13 H16 N2
SMILES:	CC[CH]1NCCc2c1[nH]c3ccccc23
InChi:	InChI=1S/C13H16N2/c1-2-11-13-10(7-8-14-11)9-5-3-4-6-12(9)15-13/h3-6,11,14-15H,2,7-8H2,1H3/t11-/m0/s1
Definition date:	2019-07-02
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	(1~{S})-1-ethyl-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indole

KWH

KWH
Name:	(1~{S})-1-propyl-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indole
Formula:	C14 H18 N2
SMILES:	CCC[CH]1NCCc2c1[nH]c3ccccc23
InChi:	InChI=1S/C14H18N2/c1-2-5-13-14-11(8-9-15-13)10-6-3-4-7-12(10)16-14/h3-4,6-7,13,15-16H,2,5,8-9H2,1H3/t13-/m0/s1
Definition date:	2019-07-02
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	(1~{S})-1-propyl-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indole

KWK

KWK
Name:	~{N}-[2-(1~{H}-indol-3-yl)ethyl]-3-methyl-butan-1-amine
Formula:	C15 H22 N2
SMILES:	CC(C)CCNCCc1c[nH]c2ccccc12
InChi:	InChI=1S/C15H22N2/c1-12(2)7-9-16-10-8-13-11-17-15-6-4-3-5-14(13)15/h3-6,11-12,16-17H,7-10H2,1-2H3
Definition date:	2019-07-02
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	~{N}-[2-(1~{H}-indol-3-yl)ethyl]-3-methyl-butan-1-amine

KWQ

KWQ
Name:	(1~{S})-1-(2-methylpropyl)-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indole
Formula:	C15 H20 N2
SMILES:	CC(C)C[CH]1NCCc2c1[nH]c3ccccc23
InChi:	InChI=1S/C15H20N2/c1-10(2)9-14-15-12(7-8-16-14)11-5-3-4-6-13(11)17-15/h3-6,10,14,16-17H,7-9H2,1-2H3/t14-/m0/s1
Definition date:	2019-07-02
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	(1~{S})-1-(2-methylpropyl)-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indole

L4K

L4K
Name:	4-pentylbenzenesulfonamide
Formula:	C11 H17 N O2 S
SMILES:	CCCCCc1ccc(cc1)[S](N)(=O)=O
InChi:	InChI=1S/C11H17NO2S/c1-2-3-4-5-10-6-8-11(9-7-10)15(12,13)14/h6-9H,2-5H2,1H3,(H2,12,13,14)
Definition date:	2019-07-21
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	4-pentylbenzenesulfonamide

JQE

JQE
Name:	2-[2,5-bis(chloranyl)-1-benzothiophen-3-yl]ethanoic acid
Formula:	C10 H6 Cl2 O2 S
SMILES:	OC(=O)Cc1c(Cl)sc2ccc(Cl)cc12
InChi:	InChI=1S/C10H6Cl2O2S/c11-5-1-2-8-6(3-5)7(4-9(13)14)10(12)15-8/h1-3H,4H2,(H,13,14)
Definition date:	2019-03-20
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	2-[2,5-bis(chloranyl)-1-benzothiophen-3-yl]ethanoic acid

JQW

JQW
Name:	4-[6,7-bis(chloranyl)-1~{H}-indol-3-yl]pyrimidin-2-amine
Formula:	C12 H8 Cl2 N4
SMILES:	Nc1nccc(n1)c2c[nH]c3c(Cl)c(Cl)ccc23
InChi:	InChI=1S/C12H8Cl2N4/c13-8-2-1-6-7(5-17-11(6)10(8)14)9-3-4-16-12(15)18-9/h1-5,17H,(H2,15,16,18)
Definition date:	2019-03-21
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	4-[6,7-bis(chloranyl)-1~{H}-indol-3-yl]pyrimidin-2-amine

JRE

JRE
Name:	6-[5-chloranyl-4-[(1~{S})-1-oxidanylethyl]pyridin-3-yl]-3,4-dihydro-2~{H}-1,8-naphthyridine-1-carboxamide
Formula:	C16 H17 Cl N4 O2
SMILES:	C[CH](O)c1c(Cl)cncc1c2cnc3N(CCCc3c2)C(N)=O
InChi:	InChI=1S/C16H17ClN4O2/c1-9(22)14-12(7-19-8-13(14)17)11-5-10-3-2-4-21(16(18)23)15(10)20-6-11/h5-9,22H,2-4H2,1H3,(H2,18,23)/t9-/m0/s1
Definition date:	2019-03-21
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	6-[5-chloranyl-4-[(1~{S})-1-oxidanylethyl]pyridin-3-yl]-3,4-dihydro-2~{H}-1,8-naphthyridine-1-carboxamide

JTW

JTW
Name:	4-chloranyl-~{N}-(2-hydroxyethyl)-2-(phenylsulfonyl)-5-sulfamoyl-benzamide
Formula:	C15 H15 Cl N2 O6 S2
SMILES:	N[S](=O)(=O)c1cc(C(=O)NCCO)c(cc1Cl)[S](=O)(=O)c2ccccc2
InChi:	InChI=1S/C15H15ClN2O6S2/c16-12-9-13(25(21,22)10-4-2-1-3-5-10)11(15(20)18-6-7-19)8-14(12)26(17,23)24/h1-5,8-9,19H,6-7H2,(H,18,20)(H2,17,23,24)
Definition date:	2019-03-27
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	4-chloranyl-~{N}-(2-hydroxyethyl)-2-(phenylsulfonyl)-5-sulfamoyl-benzamide

JWQ

JWQ
Name:	(~{E})-2-cyano-3-(3-methoxy-4-oxidanyl-phenyl)-~{N}-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
Formula:	C14 H9 F3 N4 O3 S
SMILES:	COc1cc(ccc1O)C=C(C#N)C(=O)Nc2sc(nn2)C(F)(F)F
InChi:	InChI=1S/C14H9F3N4O3S/c1-24-10-5-7(2-3-9(10)22)4-8(6-18)11(23)19-13-21-20-12(25-13)14(15,16)17/h2-5,22H,1H3,(H,19,21,23)/b8-4+
Definition date:	2019-04-09
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	(~{E})-2-cyano-3-(3-methoxy-4-oxidanyl-phenyl)-~{N}-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide

96H

96H
Name:	Triisopropanolamine
Formula:	C9 H21 N O3
SMILES:	C[CH](O)CN(C[CH](C)O)C[CH](C)O
InChi:	InChI=1S/C9H21NO3/c1-7(11)4-10(5-8(2)12)6-9(3)13/h7-9,11-13H,4-6H2,1-3H3/t7-,8-,9-/m0/s1
Definition date:	2017-04-25
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	(2~{S})-1-[bis[(2~{S})-2-oxidanylpropyl]amino]propan-2-ol

5U0

5U0
Name:	s-farnesyl-l-cysteine methyl ester
Formula:	C19 H33 N O2 S
SMILES:	COC(=O)[CH](N)CSCC=C(C)CCC=C(C)CCC=C(C)C
InChi:	InChI=1S/C19H33NO2S/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-23-14-18(20)19(21)22-5/h8,10,12,18H,6-7,9,11,13-14,20H2,1-5H3/b16-10+,17-12+/t18-/m0/s1
Definition date:	2015-12-02
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	methyl (2~{R})-2-azanyl-3-[(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanyl-propanoate

D4O

D4O
Name:	(3~{S})-3-[[(1~{S},3~{S})-3-methylcyclohexyl]methyl]-6,8-bis(oxidanyl)-3,4-dihydroisochromen-1-one
Formula:	C17 H22 O4
SMILES:	C[CH]1CCC[CH](C1)C[CH]2Cc3cc(O)cc(O)c3C(=O)O2
InChi:	InChI=1S/C17H22O4/c1-10-3-2-4-11(5-10)6-14-8-12-7-13(18)9-15(19)16(12)17(20)21-14/h7,9-11,14,18-19H,2-6,8H2,1H3/t10-,11-,14-/m0/s1
Definition date:	2019-06-27
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	(3~{S})-3-[[(1~{S},3~{S})-3-methylcyclohexyl]methyl]-6,8-bis(oxidanyl)-3,4-dihydroisochromen-1-one

D4U

D4U
Name:	(3~{S})-3-(cyclohexylmethyl)-6,8-bis(oxidanyl)-3,4-dihydroisochromen-1-one
Formula:	C16 H20 O4
SMILES:	Oc1cc(O)c2C(=O)O[CH](CC3CCCCC3)Cc2c1
InChi:	InChI=1S/C16H20O4/c17-12-7-11-8-13(6-10-4-2-1-3-5-10)20-16(19)15(11)14(18)9-12/h7,9-10,13,17-18H,1-6,8H2/t13-/m0/s1
Definition date:	2019-06-28
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	(3~{S})-3-(cyclohexylmethyl)-6,8-bis(oxidanyl)-3,4-dihydroisochromen-1-one

D4X

D4X
Name:	(3~{S})-3-[[(1~{S},3~{S})-3-methylcyclohexyl]methyl]-6,8-bis(oxidanyl)-3,4-dihydro-2~{H}-isoquinolin-1-one
Formula:	C17 H23 N O3
SMILES:	C[CH]1CCC[CH](C1)C[CH]2Cc3cc(O)cc(O)c3C(=O)N2
InChi:	InChI=1S/C17H23NO3/c1-10-3-2-4-11(5-10)6-13-7-12-8-14(19)9-15(20)16(12)17(21)18-13/h8-11,13,19-20H,2-7H2,1H3,(H,18,21)/t10-,11-,13-/m0/s1
Definition date:	2019-07-03
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	(3~{S})-3-[[(1~{S},3~{S})-3-methylcyclohexyl]methyl]-6,8-bis(oxidanyl)-3,4-dihydro-2~{H}-isoquinolin-1-one

D5F

D5F
Name:	3-[[(1~{S},3~{S})-3-methylcyclohexyl]methyl]-6,8-bis(oxidanyl)isochromen-1-one
Formula:	C17 H20 O4
SMILES:	C[CH]1CCC[CH](C1)CC2=Cc3cc(O)cc(O)c3C(=O)O2
InChi:	InChI=1S/C17H20O4/c1-10-3-2-4-11(5-10)6-14-8-12-7-13(18)9-15(19)16(12)17(20)21-14/h7-11,18-19H,2-6H2,1H3/t10-,11-/m0/s1
Definition date:	2019-07-03
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	3-[[(1~{S},3~{S})-3-methylcyclohexyl]methyl]-6,8-bis(oxidanyl)isochromen-1-one

D5O

D5O
Name:	3-(cyclohexylmethyl)-6,8-bis(oxidanyl)isochromen-1-one
Formula:	C16 H18 O4
SMILES:	Oc1cc(O)c2C(=O)OC(=Cc2c1)CC3CCCCC3
InChi:	InChI=1S/C16H18O4/c17-12-7-11-8-13(6-10-4-2-1-3-5-10)20-16(19)15(11)14(18)9-12/h7-10,17-18H,1-6H2
Definition date:	2019-07-03
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	3-(cyclohexylmethyl)-6,8-bis(oxidanyl)isochromen-1-one

LOY

LOY
Name:	5'-deoxy-5'-[({(2R)-2-({2-[(N-{(2R)-4-[(dioxo-lambda~5~-phosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-beta-alanyl)amino]ethyl}sulfanyl)-2-[(2R)-pyrrolidin-2-yl]ethyl}sulfonyl)amino]adenosine
Formula:	C27 H44 N9 O11 P S2
SMILES:	N1C(CCC1)C(CS(=O)(=O)NCC4OC(n2cnc3c2ncnc3N)C(O)C4O)SCCNC(CCNC(C(C(COP(=O)=O)(C)C)O)=O)=O
InChi:	InChI=1S/C27H44N9O11PS2/c1-27(2,12-46-48(42)43)22(40)25(41)31-7-5-18(37)30-8-9-49-17(15-4-3-6-29-15)11-50(44,45)35-10-16-20(38)21(39)26(47-16)36-14-34-19-23(28)32-13-33-24(19)36/h13-17,20-22,26,29,35,38-40H,3-12H2,1-2H3,(H,30,37)(H,31,41)(H2,28,32,33)/t15-,16-,17+,20-,21-,22+,26-/m1/s1
Definition date:	2019-03-07
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	5'-deoxy-5'-[({(2R)-2-({2-[(N-{(2R)-4-[(dioxo-lambda~5~-phosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-beta-alanyl)amino]ethyl}sulfanyl)-2-[(2R)-pyrrolidin-2-yl]ethyl}sulfonyl)amino]adenosine

OKZ

OKZ
Name:	4-[2,5-bis(oxidanylidene)pyrrol-1-yl]-~{N}-propyl-benzenesulfonamide
Formula:	C13 H14 N2 O4 S
SMILES:	CCCN[S](=O)(=O)c1ccc(cc1)N2C(=O)C=CC2=O
InChi:	InChI=1S/C13H14N2O4S/c1-2-9-14-20(18,19)11-5-3-10(4-6-11)15-12(16)7-8-13(15)17/h3-8,14H,2,9H2,1H3
Definition date:	2020-03-19
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	4-[2,5-bis(oxidanylidene)pyrrol-1-yl]-~{N}-propyl-benzenesulfonamide

OL8

OL8
Name:	~{N}-[3-[2,5-bis(oxidanylidene)pyrrol-1-yl]phenyl]furan-2-carboxamide
Formula:	C15 H10 N2 O4
SMILES:	O=C(Nc1cccc(c1)N2C(=O)C=CC2=O)c3occc3
InChi:	InChI=1S/C15H10N2O4/c18-13-6-7-14(19)17(13)11-4-1-3-10(9-11)16-15(20)12-5-2-8-21-12/h1-9H,(H,16,20)
Definition date:	2020-03-19
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	~{N}-[3-[2,5-bis(oxidanylidene)pyrrol-1-yl]phenyl]furan-2-carboxamide

22D

22D
Name:	4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoic acid
Formula:	C14 H12 N6 O3
SMILES:	O=C(O)c1ccc(cc1)NCc3nc2c(N=C(N)NC2=O)nc3
InChi:	InChI=1S/C14H12N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,6,16H,5H2,(H,22,23)(H3,15,17,19,20,21)
Definition date:	2013-08-22
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoic acid

OQH

OQH
Name:	~{N}-ethyl-4-oxidanylidene-4-phenyl-butanamide
Formula:	C12 H15 N O2
SMILES:	CCNC(=O)CCC(=O)c1ccccc1
InChi:	InChI=1S/C12H15NO2/c1-2-13-12(15)9-8-11(14)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,13,15)
Definition date:	2020-03-30
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	~{N}-ethyl-4-oxidanylidene-4-phenyl-butanamide

JYZ

JYZ
Name:	(~{E})-2-cyano-~{N}-(2-hydroxyphenyl)-3-(3-methoxy-4-oxidanyl-phenyl)prop-2-enamide
Formula:	C17 H14 N2 O4
SMILES:	COc1cc(ccc1O)C=C(C#N)C(=O)Nc2ccccc2O
InChi:	InChI=1S/C17H14N2O4/c1-23-16-9-11(6-7-15(16)21)8-12(10-18)17(22)19-13-4-2-3-5-14(13)20/h2-9,20-21H,1H3,(H,19,22)/b12-8+
Definition date:	2019-04-11
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	(~{E})-2-cyano-~{N}-(2-hydroxyphenyl)-3-(3-methoxy-4-oxidanyl-phenyl)prop-2-enamide

K0N

K0N
Name:	(~{E})-~{N}-(5-~{tert}-butyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-(3-methoxy-4-oxidanyl-phenyl)prop-2-enamide
Formula:	C17 H18 N4 O3 S
SMILES:	COc1cc(ccc1O)C=C(C#N)C(=O)Nc2sc(nn2)C(C)(C)C
InChi:	InChI=1S/C17H18N4O3S/c1-17(2,3)15-20-21-16(25-15)19-14(23)11(9-18)7-10-5-6-12(22)13(8-10)24-4/h5-8,22H,1-4H3,(H,19,21,23)/b11-7+
Definition date:	2019-04-11
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	(~{E})-~{N}-(5-~{tert}-butyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-(3-methoxy-4-oxidanyl-phenyl)prop-2-enamide

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