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F5S

F5S
Name:	(1aR,2Z,4E,6E,14R,15aR)-9,11-dihydroxy-6-{[(4-methoxyphenyl)methoxy]imino}-14-methyl-1a,6,7,14,15,15a-hexahydro-12H-oxireno[e][2]benzoxacyclotetradecin-12-one
Formula:	C26 H27 N O7
SMILES:	C2/C(C=CC=CC1C(O1)CC(OC(c3c(O)cc(cc23)O)=O)C)=NOCc4ccc(OC)cc4
InChi:	InChI=1S/C26H27NO7/c1-16-11-24-23(34-24)6-4-3-5-19(27-32-15-17-7-9-21(31-2)10-8-17)12-18-13-20(28)14-22(29)25(18)26(30)33-16/h3-10,13-14,16,23-24,28-29H,11-12,15H2,1-2H3/b5-3+,6-4-,27-19-/t16-,23-,24-/m1/s1
Definition date:	2018-03-01
Last modified:	2019-01-25
Release date:	2019-01-30
Identifier:	(1aR,2Z,4E,6E,14R,15aR)-9,11-dihydroxy-6-{[(4-methoxyphenyl)methoxy]imino}-14-methyl-1a,6,7,14,15,15a-hexahydro-12H-oxireno[e][2]benzoxacyclotetradecin-12-one

F9E

F9E
Name:	[(2~{S})-2-[(2-azanyl-6-oxidanylidene-3~{H}-purin-9-yl)methoxy]-3-oxidanyl-propyl] (2~{S})-2-azanyl-3-methyl-butanoate
Formula:	C14 H22 N6 O5
SMILES:	CC(C)[CH](N)C(=O)OC[CH](CO)OCn1cnc2C(=O)N=C(N)Nc12
InChi:	InChI=1S/C14H22N6O5/c1-7(2)9(15)13(23)24-4-8(3-21)25-6-20-5-17-10-11(20)18-14(16)19-12(10)22/h5,7-9,21H,3-4,6,15H2,1-2H3,(H3,16,18,19,22)/t8-,9-/m0/s1
Definition date:	2018-06-13
Last modified:	2019-01-25
Release date:	2019-01-30
Identifier:	[(2~{S})-2-[(2-azanyl-6-oxidanylidene-3~{H}-purin-9-yl)methoxy]-3-oxidanyl-propyl] (2~{S})-2-azanyl-3-methyl-butanoate

EN4

EN4
Name:	[cyclopentyl(hydroxy)amino](oxo)acetic acid
Formula:	C7 H11 N O4
SMILES:	C(C(=O)N(C1CCCC1)O)(O)=O
InChi:	InChI=1S/C7H11NO4/c9-6(7(10)11)8(12)5-3-1-2-4-5/h5,12H,1-4H2,(H,10,11)
Definition date:	2018-01-22
Last modified:	2019-01-25
Release date:	2019-01-30
Identifier:	[cyclopentyl(hydroxy)amino](oxo)acetic acid

81B

81B
Name:	(cyclopentylamino)(oxo)acetic acid
Formula:	C7 H11 N O3
SMILES:	C(O)(C(NC1CCCC1)=O)=O
InChi:	InChI=1S/C7H11NO3/c9-6(7(10)11)8-5-3-1-2-4-5/h5H,1-4H2,(H,8,9)(H,10,11)
Definition date:	2018-02-23
Last modified:	2019-01-25
Release date:	2019-01-30
Identifier:	(cyclopentylamino)(oxo)acetic acid

KCA

KCA
Name:	methyl N-{1-[(4-fluorophenyl)methyl]-1H-indazole-3-carbonyl}-3-methyl-L-valinate
Formula:	C22 H24 F N3 O3
SMILES:	N(C(C(OC)=O)C(C)(C)C)C(c2nn(Cc1ccc(cc1)F)c3c2cccc3)=O
InChi:	InChI=1S/C22H24FN3O3/c1-22(2,3)19(21(28)29-4)24-20(27)18-16-7-5-6-8-17(16)26(25-18)13-14-9-11-15(23)12-10-14/h5-12,19H,13H2,1-4H3,(H,24,27)/t19-/m1/s1
Definition date:	2018-11-19
Last modified:	2019-01-25
Release date:	2019-01-30
Identifier:	methyl N-{1-[(4-fluorophenyl)methyl]-1H-indazole-3-carbonyl}-3-methyl-L-valinate

HVS

HVS
Name:	(1Z,3E)-5-carboxy-3-methyl-5-oxo-1-phenylpenta-1,3-dien-1-olate
Formula:	C13 H11 O4
SMILES:	C(/c1ccccc1)(=CC(C)=[C@H]C(=O)C(O)=O)[O-]
InChi:	InChI=1S/C13H12O4/c1-9(8-12(15)13(16)17)7-11(14)10-5-3-2-4-6-10/h2-8,14H,1H3,(H,16,17)/p-1/b9-8+,11-7-
Definition date:	2018-07-26
Last modified:	2019-01-25
Release date:	2019-01-30
Identifier:	(1Z,3E)-5-carboxy-3-methyl-5-oxo-1-phenylpenta-1,3-dien-1-olate

HX7

HX7
Name:	N-{4-[(2S)-3-{butyl[2-(3,4-dichlorophenyl)ethyl]amino}-2-hydroxypropoxy]phenyl}methanesulfonamide
Formula:	C22 H30 Cl2 N2 O4 S
SMILES:	CS(=O)(=O)Nc1ccc(cc1)OCC(O)CN(CCCC)CCc2cc(Cl)c(Cl)cc2
InChi:	InChI=1S/C22H30Cl2N2O4S/c1-3-4-12-26(13-11-17-5-10-21(23)22(24)14-17)15-19(27)16-30-20-8-6-18(7-9-20)25-31(2,28)29/h5-10,14,19,25,27H,3-4,11-13,15-16H2,1-2H3/t19-/m0/s1
Definition date:	2018-07-30
Last modified:	2019-01-25
Release date:	2019-01-30
Identifier:	N-{4-[(2S)-3-{butyl[2-(3,4-dichlorophenyl)ethyl]amino}-2-hydroxypropoxy]phenyl}methanesulfonamide

HXM

HXM
Name:	N-{4-[(2S)-3-{[2-(3,4-dichlorophenyl)ethyl](propan-2-yl)amino}-2-hydroxypropoxy]phenyl}methanesulfonamide
Formula:	C21 H28 Cl2 N2 O4 S
SMILES:	C(C)(N(CC(COc1ccc(cc1)NS(C)(=O)=O)O)CCc2cc(c(cc2)Cl)Cl)C
InChi:	InChI=1S/C21H28Cl2N2O4S/c1-15(2)25(11-10-16-4-9-20(22)21(23)12-16)13-18(26)14-29-19-7-5-17(6-8-19)24-30(3,27)28/h4-9,12,15,18,24,26H,10-11,13-14H2,1-3H3/t18-/m0/s1
Definition date:	2018-07-30
Last modified:	2019-01-25
Release date:	2019-01-30
Identifier:	N-{4-[(2S)-3-{[2-(3,4-dichlorophenyl)ethyl](propan-2-yl)amino}-2-hydroxypropoxy]phenyl}methanesulfonamide

HYS

HYS
Name:	N-{4-[(2S)-3-{[2-(3,4-dichlorophenyl)ethyl]amino}-2-hydroxypropoxy]phenyl}methanesulfonamide
Formula:	C18 H22 Cl2 N2 O4 S
SMILES:	c1(Cl)c(Cl)ccc(c1)CCNCC(COc2ccc(cc2)NS(=O)(=O)C)O
InChi:	InChI=1S/C18H22Cl2N2O4S/c1-27(24,25)22-14-3-5-16(6-4-14)26-12-15(23)11-21-9-8-13-2-7-17(19)18(20)10-13/h2-7,10,15,21-23H,8-9,11-12H2,1H3/t15-/m0/s1
Definition date:	2018-07-30
Last modified:	2019-01-25
Release date:	2019-01-30
Identifier:	N-{4-[(2S)-3-{[2-(3,4-dichlorophenyl)ethyl]amino}-2-hydroxypropoxy]phenyl}methanesulfonamide

HYY

HYY
Name:	N-{4-[(2S)-3-{[2-(3,4-dichlorophenyl)ethyl](propyl)amino}-2-hydroxypropoxy]phenyl}methanesulfonamide
Formula:	C21 H28 Cl2 N2 O4 S
SMILES:	c1cc(c(cc1CCN(CC(COc2ccc(cc2)NS(C)(=O)=O)O)CCC)Cl)Cl
InChi:	InChI=1S/C21H28Cl2N2O4S/c1-3-11-25(12-10-16-4-9-20(22)21(23)13-16)14-18(26)15-29-19-7-5-17(6-8-19)24-30(2,27)28/h4-9,13,18,24,26H,3,10-12,14-15H2,1-2H3/t18-/m0/s1
Definition date:	2018-07-30
Last modified:	2019-01-25
Release date:	2019-01-30
Identifier:	N-{4-[(2S)-3-{[2-(3,4-dichlorophenyl)ethyl](propyl)amino}-2-hydroxypropoxy]phenyl}methanesulfonamide

HZ4

HZ4
Name:	N-{4-[(2S)-3-{[2-(3,4-dichlorophenyl)ethyl](ethyl)amino}-2-hydroxypropoxy]phenyl}methanesulfonamide
Formula:	C20 H26 Cl2 N2 O4 S
SMILES:	c1c(cc(c(c1)Cl)Cl)CCN(CC)CC(O)COc2ccc(cc2)NS(=O)(=O)C
InChi:	InChI=1S/C20H26Cl2N2O4S/c1-3-24(11-10-15-4-9-19(21)20(22)12-15)13-17(25)14-28-18-7-5-16(6-8-18)23-29(2,26)27/h4-9,12,17,23,25H,3,10-11,13-14H2,1-2H3/t17-/m0/s1
Definition date:	2018-07-30
Last modified:	2019-01-25
Release date:	2019-01-30
Identifier:	N-{4-[(2S)-3-{[2-(3,4-dichlorophenyl)ethyl](ethyl)amino}-2-hydroxypropoxy]phenyl}methanesulfonamide

9JU

9JU
Name:	N-(adamantan-1-yl)-1-(5-hydroxypentyl)-4-methyl-5-phenyl-1H-pyrazole-3-carboxamide
Formula:	C26 H35 N3 O2
SMILES:	Cc1c(nn(CCCCCO)c1c2ccccc2)C(=O)NC34CC5CC(CC(C5)C3)C4
InChi:	InChI=1S/C26H35N3O2/c1-18-23(25(31)27-26-15-19-12-20(16-26)14-21(13-19)17-26)28-29(10-6-3-7-11-30)24(18)22-8-4-2-5-9-22/h2,4-5,8-9,19-21,30H,3,6-7,10-17H2,1H3,(H,27,31)/t19-,20+,21-,26-
Definition date:	2018-05-16
Last modified:	2019-01-25
Release date:	2019-01-30
Identifier:	~{N}-(1-adamantyl)-4-methyl-1-(5-oxidanylpentyl)-5-phenyl-pyrazole-3-carboxamide

9K3

9K3
Name:	1-{4-amino-2-[(ethylamino)methyl]-1H-imidazo[4,5-c]quinolin-1-yl}-2-methylpropan-2-ol
Formula:	C17 H23 N5 O
SMILES:	n1c(N)c3c(c2c1cccc2)n(CC(O)(C)C)c(CNCC)n3
InChi:	InChI=1S/C17H23N5O/c1-4-19-9-13-21-14-15(22(13)10-17(2,3)23)11-7-5-6-8-12(11)20-16(14)18/h5-8,19,23H,4,9-10H2,1-3H3,(H2,18,20)
Definition date:	2018-05-19
Last modified:	2019-01-25
Release date:	2019-01-30
Identifier:	1-{4-amino-2-[(ethylamino)methyl]-1H-imidazo[4,5-c]quinolin-1-yl}-2-methylpropan-2-ol

9K9

9K9
Name:	2-amino-9-[(2S,3aR,4R,6R,6aR)-2-hydroxy-6-(hydroxymethyl)-2-oxotetrahydro-2H-2lambda~5~-furo[3,4-d][1,3,2]dioxaphosphol-4-yl]-3,9-dihydro-6H-purin-6-one
Formula:	C10 H12 N5 O7 P
SMILES:	O=C1c2c(NC(=N1)N)n(cn2)C4C3OP(OC3C(O4)CO)(=O)O
InChi:	InChI=1S/C10H12N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-6-5(3(1-16)20-9)21-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H,18,19)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1
Definition date:	2018-05-19
Last modified:	2019-01-25
Release date:	2019-01-30
Identifier:	2-amino-9-[(2S,3aR,4R,6R,6aR)-2-hydroxy-6-(hydroxymethyl)-2-oxotetrahydro-2H-2lambda~5~-furo[3,4-d][1,3,2]dioxaphosphol-4-yl]-3,9-dihydro-6H-purin-6-one

AQ0

AQ0
Name:	2-(cis-4-azidocyclohexyl)-4H-naphtho[1,2-b]pyran-4-one
Formula:	C19 H17 N3 O2
SMILES:	c4c3c(c2OC(C1CCC(CC1)N=[N+]=[N-])=CC(=O)c2cc3)ccc4
InChi:	InChI=1S/C19H17N3O2/c20-22-21-14-8-5-13(6-9-14)18-11-17(23)16-10-7-12-3-1-2-4-15(12)19(16)24-18/h1-4,7,10-11,13-14H,5-6,8-9H2/t13-,14+
Definition date:	2018-11-15
Last modified:	2019-01-25
Release date:	2019-01-30
Identifier:	2-(cis-4-azidocyclohexyl)-4H-naphtho[1,2-b]pyran-4-one

SGJ

SGJ
Name:	1,4-dideoxy-4-thio-nojirimycin
Formula:	C6 H13 N O3 S
SMILES:	OC[CH]1NC[CH](O)[CH](O)[CH]1S
InChi:	InChI=1S/C6H13NO3S/c8-2-3-6(11)5(10)4(9)1-7-3/h3-11H,1-2H2/t3-,4+,5-,6-/m1/s1
Definition date:	2017-12-15
Last modified:	2019-01-25
Release date:	2019-01-30
Identifier:	(3~{S},4~{R},5~{R},6~{R})-6-(hydroxymethyl)-5-sulfanyl-piperidine-3,4-diol

96F

96F
Name:	1,8-dihydroxy-2-[(4R)-4-hydroxy-4-methyl-3-oxohexanoyl]-3-methylanthracene-9,10-dione
Formula:	C22 H20 O7
SMILES:	CCC(O)(C(CC(c3c(cc2C(=O)c1cccc(c1C(c2c3O)=O)O)C)=O)=O)C
InChi:	InChI=1S/C22H20O7/c1-4-22(3,29)15(25)9-14(24)16-10(2)8-12-18(20(16)27)21(28)17-11(19(12)26)6-5-7-13(17)23/h5-8,23,27,29H,4,9H2,1-3H3/t22-/m1/s1
Definition date:	2018-01-24
Last modified:	2019-01-25
Release date:	2019-01-30
Identifier:	1,8-dihydroxy-2-[(4R)-4-hydroxy-4-methyl-3-oxohexanoyl]-3-methylanthracene-9,10-dione

A5U

A5U
Name:	methyl (2S)-2-azanyl-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
Formula:	C11 H22 N2 O4
SMILES:	COC(=O)[CH](N)C(C)(C)NC(=O)OC(C)(C)C
InChi:	InChI=1S/C11H22N2O4/c1-10(2,3)17-9(15)13-11(4,5)7(12)8(14)16-6/h7H,12H2,1-6H3,(H,13,15)/t7-/m1/s1
Definition date:	2018-10-02
Last modified:	2019-01-25
Release date:	2019-01-30
Identifier:	methyl (2~{S})-2-azanyl-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

2KX

2KX
Name:	(1R,2R)-2-[5-(3-hydroxyquinolin-2-yl)pentyl]cyclopentyl hydrogen carbonate
Formula:	C20 H25 N O4
SMILES:	O=C(O)OC1CCCC1CCCCCc2nc3ccccc3cc2O
InChi:	InChI=1S/C20H25NO4/c22-18-13-15-8-4-5-10-16(15)21-17(18)11-3-1-2-7-14-9-6-12-19(14)25-20(23)24/h4-5,8,10,13-14,19,22H,1-3,6-7,9,11-12H2,(H,23,24)/t14-,19-/m1/s1
Definition date:	2013-11-22
Last modified:	2019-01-25
Release date:	2019-01-30
Identifier:	(1R,2R)-2-[5-(3-hydroxyquinolin-2-yl)pentyl]cyclopentyl hydrogen carbonate

D0K

D0K
Name:	6-(ethylcarbamoylamino)-4-[(4-methoxyphenyl)amino]-~{N}-pyridin-3-yl-pyridine-3-carboxamide
Formula:	C21 H22 N6 O3
SMILES:	CCNC(=O)Nc1cc(Nc2ccc(OC)cc2)c(cn1)C(=O)Nc3cccnc3
InChi:	InChI=1S/C21H22N6O3/c1-3-23-21(29)27-19-11-18(25-14-6-8-16(30-2)9-7-14)17(13-24-19)20(28)26-15-5-4-10-22-12-15/h4-13H,3H2,1-2H3,(H,26,28)(H3,23,24,25,27,29)
Definition date:	2017-12-14
Last modified:	2019-01-25
Release date:	2019-01-30
Identifier:	6-(ethylcarbamoylamino)-4-[(4-methoxyphenyl)amino]-~{N}-pyridin-3-yl-pyridine-3-carboxamide

D4W

D4W
Name:	4-[2-(2-chlorophenyl)pyrazol-3-yl]benzene-1,3-diol
Formula:	C15 H11 Cl N2 O2
SMILES:	Oc1ccc(c(O)c1)c2ccnn2c3ccccc3Cl
InChi:	InChI=1S/C15H11ClN2O2/c16-12-3-1-2-4-14(12)18-13(7-8-17-18)11-6-5-10(19)9-15(11)20/h1-9,19-20H
Definition date:	2017-12-21
Last modified:	2019-01-25
Release date:	2019-01-30
Identifier:	4-[2-(2-chlorophenyl)pyrazol-3-yl]benzene-1,3-diol

D6E

D6E
Name:	(2~{S})-2-[[(2~{S})-4-methyl-1-oxidanyl-1-oxidanylidene-pentan-2-yl]carbamoylamino]pentanedioic acid
Formula:	C12 H20 N2 O7
SMILES:	CC(C)C[CH](NC(=O)N[CH](CCC(O)=O)C(O)=O)C(O)=O
InChi:	InChI=1S/C12H20N2O7/c1-6(2)5-8(11(19)20)14-12(21)13-7(10(17)18)3-4-9(15)16/h6-8H,3-5H2,1-2H3,(H,15,16)(H,17,18)(H,19,20)(H2,13,14,21)/t7-,8-/m0/s1
Definition date:	2017-12-30
Last modified:	2019-01-25
Release date:	2019-01-30
Identifier:	(2~{S})-2-[[(2~{S})-4-methyl-1-oxidanyl-1-oxidanylidene-pentan-2-yl]carbamoylamino]pentanedioic acid

D6K

D6K
Name:	(4~{S},6~{R})-2,2,6-trimethyl-1,3-dioxan-4-ol
Formula:	C7 H14 O3
SMILES:	C[CH]1C[CH](O)OC(C)(C)O1
InChi:	InChI=1S/C7H14O3/c1-5-4-6(8)10-7(2,3)9-5/h5-6,8H,4H2,1-3H3/t5-,6+/m1/s1
Definition date:	2018-01-02
Last modified:	2019-01-25
Release date:	2019-01-30
Identifier:	(4~{S},6~{R})-2,2,6-trimethyl-1,3-dioxan-4-ol

D7B

D7B
Name:	(S)-1-(2-cyclopropyl-4-(2-(hydroxymethyl)benzyl)-6-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydroquinoxalin-1(2H)-yl)ethanone
Formula:	C26 H31 N3 O2
SMILES:	CC(=O)N1[CH](CN(Cc2ccccc2CO)c3cc(ccc13)C4=CCNCC4)C5CC5
InChi:	InChI=1S/C26H31N3O2/c1-18(31)29-24-9-8-21(19-10-12-27-13-11-19)14-25(24)28(16-26(29)20-6-7-20)15-22-4-2-3-5-23(22)17-30/h2-5,8-10,14,20,26-27,30H,6-7,11-13,15-17H2,1H3/t26-/m1/s1
Definition date:	2018-01-08
Last modified:	2019-01-25
Release date:	2019-01-30
Identifier:	1-[(2~{S})-2-cyclopropyl-4-[[2-(hydroxymethyl)phenyl]methyl]-6-(1,2,3,6-tetrahydropyridin-4-yl)-2,3-dihydroquinoxalin-1-yl]ethanone

D7H

D7H
Name:	(S)-5-(1-acetyl-2-cyclopropyl-4-(2-(hydroxymethyl)benzyl)-1,2,3,4-tetrahydroquinoxalin-6-yl)pyrimidine-2-carboxamide
Formula:	C26 H27 N5 O3
SMILES:	CC(=O)N1[CH](CN(Cc2ccccc2CO)c3cc(ccc13)c4cnc(nc4)C(N)=O)C5CC5
InChi:	InChI=1S/C26H27N5O3/c1-16(33)31-22-9-8-18(21-11-28-26(25(27)34)29-12-21)10-23(22)30(14-24(31)17-6-7-17)13-19-4-2-3-5-20(19)15-32/h2-5,8-12,17,24,32H,6-7,13-15H2,1H3,(H2,27,34)/t24-/m1/s1
Definition date:	2018-01-08
Last modified:	2019-01-25
Release date:	2019-01-30
Identifier:	5-[(2~{S})-2-cyclopropyl-1-ethanoyl-4-[[2-(hydroxymethyl)phenyl]methyl]-2,3-dihydroquinoxalin-6-yl]pyrimidine-2-carboxamide

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