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O48

O48
Name:	decyl sulfamate
Formula:	C10 H23 N O3 S
SMILES:	O=S(=O)(OCCCCCCCCCC)N
InChi:	InChI=1S/C10H23NO3S/c1-2-3-4-5-6-7-8-9-10-14-15(11,12)13/h2-10H2,1H3,(H2,11,12,13)
Synonyms:	n-decyl sulfamate
Definition date:	2009-07-20
Last modified:	2020-06-17
Identifier:	decyl sulfamate

3DG

3DG
Name:	9-(3-DEOXY-BETA-D-RIBOFURANOSYL)GUANINE
Formula:	C10 H13 N5 O4
SMILES:	O=C1c2ncn(c2N=C(N)N1)C3OC(CC3O)CO
InChi:	InChI=1S/C10H13N5O4/c11-10-13-7-6(8(18)14-10)12-3-15(7)9-5(17)1-4(2-16)19-9/h3-5,9,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,9+/m0/s1
Synonyms:	3-DEOXYGUANOSINE
Definition date:	2003-11-10
Last modified:	2020-06-17
Identifier:	3'-deoxyguanosine

3DH

3DH
Name:	5'-S-ethyl-5'-thioadenosine
Formula:	C12 H17 N5 O3 S
SMILES:	n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CSCC)N
InChi:	InChI=1S/C12H17N5O3S/c1-2-21-3-6-8(18)9(19)12(20-6)17-5-16-7-10(13)14-4-15-11(7)17/h4-6,8-9,12,18-19H,2-3H2,1H3,(H2,13,14,15)/t6-,8-,9-,12-/m1/s1
Synonyms:	S-adenosylethane
Definition date:	2008-06-20
Last modified:	2020-06-17
Identifier:	5'-S-ethyl-5'-thioadenosine

3DU

3DU
Name:	4-hydroxy-1-(5-O-phosphono-beta-D-ribofuranosyl)pyridin-2(1H)-one
Formula:	C10 H14 N O9 P
SMILES:	O=P(O)(O)OCC2OC(N1C(=O)C=C(O)C=C1)C(O)C2O
InChi:	InChI=1S/C10H14NO9P/c12-5-1-2-11(7(13)3-5)10-9(15)8(14)6(20-10)4-19-21(16,17)18/h1-3,6,8-10,12,14-15H,4H2,(H2,16,17,18)/t6-,8-,9-,10-/m1/s1
Synonyms:	3-deazauridine 5'-monophosphate
Definition date:	2013-12-05
Last modified:	2020-06-17
Release date:	2013-12-18
Identifier:	4-hydroxy-1-(5-O-phosphono-beta-D-ribofuranosyl)pyridin-2(1H)-one

O59

O59
Name:	octane-1,8-diyl disulfamate
Formula:	C8 H20 N2 O6 S2
SMILES:	O=S(=O)(OCCCCCCCCOS(=O)(=O)N)N
InChi:	InChI=1S/C8H20N2O6S2/c9-17(11,12)15-7-5-3-1-2-4-6-8-16-18(10,13)14/h1-8H2,(H2,9,11,12)(H2,10,13,14)
Synonyms:	1,8-Octanediol disulfamate
Definition date:	2009-07-20
Last modified:	2020-06-17
Identifier:	octane-1,8-diyl disulfamate

3EV

3EV
Name:	(1S,3S,5Z,7E,14beta,17alpha)-9,10-secocholesta-5,7,10-triene-1,3,25-triol
Formula:	C27 H44 O3
SMILES:	OC3C(=C)C(=C/C=C1CCCC2(C)C(C(C)CCCC(O)(C)C)CCC12)CC(O)C3
InChi:	InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22+,23-,24+,25+,27-/m1/s1
Synonyms:	1alpha,25-dihydroxy-3-epi-vitamin D3
Definition date:	2009-09-30
Last modified:	2020-06-17
Identifier:	(1S,3S,5Z,7E,14beta,17alpha)-9,10-secocholesta-5,7,10-triene-1,3,25-triol

3F1

3F1
Name:	N-{[4-(benzyloxy)phenyl](methyl)-lambda~4~-sulfanylidene}-4-methylbenzenesulfonamide
Formula:	C21 H21 N O3 S2
SMILES:	Cc1ccc(cc1)[S](=O)(=O)N=[S](C)c2ccc(OCc3ccccc3)cc2
InChi:	InChI=1S/C21H21NO3S2/c1-17-8-14-21(15-9-17)27(23,24)22-26(2)20-12-10-19(11-13-20)25-16-18-6-4-3-5-7-18/h3-15H,16H2,1-2H3/t26-/m1/s1
Synonyms:	N-{[4-(benzyloxy)phenyl](methyl)-lambda}-4-methylbenzenesulfonamide
Definition date:	2010-01-18
Last modified:	2020-06-17
Identifier:	4-methyl-N-[(R)-methyl-(4-phenylmethoxyphenyl)-$l^{4}-sulfanylidene]benzenesulfonamide

O6P

O6P
Name:	Doripenem
Formula:	C15 H24 N4 O6 S2
SMILES:	C2(C(SC1CC(CNS(N)(=O)=O)NC1)=C(C(O)=O)N3C2C(C3=O)C(C)O)C
InChi:	InChI=1S/C15H24N4O6S2/c1-6-11-10(7(2)20)14(21)19(11)12(15(22)23)13(6)26-9-3-8(17-5-9)4-18-27(16,24)25/h6-11,17-18,20H,3-5H2,1-2H3,(H,22,23)(H2,16,24,25)/t6-,7-,8+,9+,10-,11-/m1/s1
Synonyms:	(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-({(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl}sulfanyl)-1-aza bicyclo[3.2.0]hept-2-ene-2-carboxylic acid
Definition date:	2019-06-12
Last modified:	2020-06-17
Release date:	2019-08-07
Identifier:	(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-({(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl}sulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

3FP

3FP
Name:	(2R)-1-(DIMETHYLAMINO)-3-{4-[(6-{[2-FLUORO-5-(TRIFLUOROMETHYL)PHENYL]AMINO}PYRIMIDIN-4-YL)AMINO]PHENOXY}PROPAN-2-OL
Formula:	C22 H23 F4 N5 O2
SMILES:	FC(F)(F)c1cc(c(F)cc1)Nc3ncnc(Nc2ccc(OCC(O)CN(C)C)cc2)c3
InChi:	InChI=1S/C22H23F4N5O2/c1-31(2)11-16(32)12-33-17-6-4-15(5-7-17)29-20-10-21(28-13-27-20)30-19-9-14(22(24,25)26)3-8-18(19)23/h3-10,13,16,32H,11-12H2,1-2H3,(H2,27,28,29,30)/t16-/m1/s1
Synonyms:	1-(DIMETHYLAMINO)-3-{4-[(6-{[2-FLUORO-5-(TRIFLUOROMETHYL)PHENYL]AMINO}PYRIMIDIN-4-YL)AMINO]PHENOXY}PROPAN-2-OL
Definition date:	2002-06-11
Last modified:	2020-06-17
Identifier:	(2R)-1-(dimethylamino)-3-{4-[(6-{[2-fluoro-5-(trifluoromethyl)phenyl]amino}pyrimidin-4-yl)amino]phenoxy}propan-2-ol

3FR

3FR
Name:	3'-chloro-5'-(3-methyl-6-{[(1S)-1-phenylethyl]amino}-1H-pyrazolo[4,3-c]pyridin-1-yl)biphenyl-2-carboxamide
Formula:	C28 H24 Cl N5 O
SMILES:	O=C(N)c1ccccc1c2cc(cc(Cl)c2)n5nc(c3c5cc(nc3)NC(c4ccccc4)C)C
InChi:	InChI=1S/C28H24ClN5O/c1-17(19-8-4-3-5-9-19)32-27-15-26-25(16-31-27)18(2)33-34(26)22-13-20(12-21(29)14-22)23-10-6-7-11-24(23)28(30)35/h3-17H,1-2H3,(H2,30,35)(H,31,32)/t17-/m0/s1
Synonyms:	3'-chloro-5'-[3-methyl-6-(1-phenyl-ethylamino)-pyrazolo[4,3-c]pyridin-1-yl]-biphenyl-2-carboxylic acid amide
Definition date:	2008-06-16
Last modified:	2020-06-17
Identifier:	3'-chloro-5'-(3-methyl-6-{[(1S)-1-phenylethyl]amino}-1H-pyrazolo[4,3-c]pyridin-1-yl)biphenyl-2-carboxamide

O7B

O7B
Name:	(3~{a}~{S})-2-[(3~{S})-1-azabicyclo[2.2.2]octan-3-yl]-3~{a},4,5,6-tetrahydro-3~{H}-benzo[de]isoquinolin-1-one
Formula:	C19 H24 N2 O
SMILES:	O=C1N(C[CH]2CCCc3cccc1c23)[CH]4CN5CCC4CC5
InChi:	InChI=1S/C19H24N2O/c22-19-16-6-2-4-14-3-1-5-15(18(14)16)11-21(19)17-12-20-9-7-13(17)8-10-20/h2,4,6,13,15,17H,1,3,5,7-12H2/t15-,17-/m1/s1
Synonyms:	Palonosetron
Definition date:	2020-02-17
Last modified:	2020-06-17
Release date:	2020-03-04
Identifier:	(3~{a}~{S})-2-[(3~{S})-1-azabicyclo[2.2.2]octan-3-yl]-3~{a},4,5,6-tetrahydro-3~{H}-benzo[de]isoquinolin-1-one

3G0

3G0
Name:	tetracyanoplatinate(II)
Formula:	C4 N4 Pt
SMILES:	N#C[Pt-2](C#N)(C#N)C#N
InChi:	InChI=1S/4CN.Pt/c4*1-2
Synonyms:	[Pt(CN)4]2-
Definition date:	2014-08-12
Last modified:	2020-06-17
Release date:	2019-07-10
Identifier:	tetrakis(cyano-kappaC)platinate(2-)

O7Z

O7Z
Name:	2-[[6,7-bis(chloranyl)-2-cyclopentyl-2-methyl-1-oxidanylidene-3~{H}-inden-5-yl]oxy]ethanoic acid
Formula:	C17 H18 Cl2 O4
SMILES:	CC1(Cc2cc(OCC(O)=O)c(Cl)c(Cl)c2C1=O)C3CCCC3
InChi:	InChI=1S/C17H18Cl2O4/c1-17(10-4-2-3-5-10)7-9-6-11(23-8-12(20)21)14(18)15(19)13(9)16(17)22/h6,10H,2-5,7-8H2,1H3,(H,20,21)
Synonyms:	indanyloxyacetic acid-94
Definition date:	2020-02-19
Last modified:	2020-06-17
Release date:	2020-03-11
Identifier:	2-[[6,7-bis(chloranyl)-2-cyclopentyl-2-methyl-1-oxidanylidene-3~{H}-inden-5-yl]oxy]ethanoic acid

3GO

3GO
Name:	4-[[(2R,3S,4R,5R)-5-[6-amino-8-(quinolin-6-ylmethylamino)purin-9-yl]-3,4-dihydroxy-oxolan-2-yl]methoxymethyl]benzonitri le
Formula:	C28 H26 N8 O4
SMILES:	N#Cc1ccc(cc1)COCC6OC(n3c(nc2c(ncnc23)N)NCc5cc4cccnc4cc5)C(O)C6O
InChi:	InChI=1S/C28H26N8O4/c29-11-16-3-5-17(6-4-16)13-39-14-21-23(37)24(38)27(40-21)36-26-22(25(30)33-15-34-26)35-28(36)32-12-18-7-8-20-19(10-18)2-1-9-31-20/h1-10,15,21,23-24,27,37-38H,12-14H2,(H,32,35)(H2,30,33,34)/t21-,23-,24-,27-/m1/s1
Synonyms:	5'-O-(4-cyanobenzyl)-8-[(quinolin-6-ylmethyl)amino]adenosine
Definition date:	2009-01-28
Last modified:	2020-06-17
Identifier:	5'-O-(4-cyanobenzyl)-8-[(quinolin-6-ylmethyl)amino]adenosine

3GY

3GY
Name:	(2R)-butan-2-ylbenzene
Formula:	C10 H14
SMILES:	c1ccccc1C(CC)C
InChi:	InChI=1S/C10H14/c1-3-9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3/t9-/m1/s1
Synonyms:	sec-Butylbenzene
Definition date:	2014-08-18
Last modified:	2020-06-17
Release date:	2015-04-01
Identifier:	(2R)-butan-2-ylbenzene

3H4

3H4
Name:	(1Z,4S,6Z)-1-[(N-{(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-3,6-dihydro-2H-pyran-2-yl]-6-methylnona-2,4,6-trienoyl}-3-methy l-L-valyl)amino]octa-1,6-dien-4-yl carbamate
Formula:	C31 H45 N3 O7
SMILES:	O=C(OC(CC=C/C)C/C=CNC(=O)C(NC(=O)C=C/C=CC(=CC(C)C1OC(=O)C(OC)=CC1)C)C(C)(C)C)N
InChi:	InChI=1S/C31H45N3O7/c1-8-9-14-23(40-30(32)38)15-12-19-33-28(36)27(31(4,5)6)34-26(35)16-11-10-13-21(2)20-22(3)24-17-18-25(39-7)29(37)41-24/h8-13,16,18-20,22-24,27H,14-15,17H2,1-7H3,(H2,32,38)(H,33,36)(H,34,35)/b9-8-,13-10-,16-11-,19-12-,21-20+/t22-,23-,24-,27+/m0/s1
Synonyms:	PM060184
Definition date:	2014-08-19
Last modified:	2020-06-17
Release date:	2014-09-03
Identifier:	(1Z,4S,6Z)-1-[(N-{(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-3,6-dihydro-2H-pyran-2-yl]-6-methylnona-2,4,6-trienoyl}-3-methyl-L-valyl)amino]octa-1,6-dien-4-yl carbamate

O8M

O8M
Name:	2-[{[(2R,3S,4R,5R)-5-(6-amino-8-methyl-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}(methyl)amino]acetamide
Formula:	C14 H21 N7 O4
SMILES:	O=C(N)CN(C)CC3OC(n2c(nc1c(ncnc12)N)C)C(O)C3O
InChi:	InChI=1S/C14H21N7O4/c1-6-19-9-12(16)17-5-18-13(9)21(6)14-11(24)10(23)7(25-14)3-20(2)4-8(15)22/h5,7,10-11,14,23-24H,3-4H2,1-2H3,(H2,15,22)(H2,16,17,18)/t7-,10-,11-,14-/m1/s1
Synonyms:	5'-[(carboxamidomethyl)methylamino]-5'-deoxy-8-methyladenosine
Definition date:	2008-07-31
Last modified:	2020-06-17
Identifier:	2-[{[(2R,3S,4R,5R)-5-(6-amino-8-methyl-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}(methyl)amino]acetamide

3HA

3HA
Name:	3-HYDROXYANTHRANILIC ACID
Formula:	C7 H7 N O3
SMILES:	O=C(O)c1cccc(O)c1N
InChi:	InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)
Synonyms:	2-AMINO-3-HYDROXYBENZOIC ACID
Definition date:	2004-08-16
Last modified:	2020-06-17
Identifier:	2-amino-3-hydroxybenzoic acid

3HC

3HC
Name:	3-HYDROXYBUTANOYL-COENZYME A
Formula:	C25 H42 N7 O18 P3 S
SMILES:	O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)CC(O)C
InChi:	InChI=1S/C25H42N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-14,18-20,24,33,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13-,14+,18+,19+,20-,24+/m0/s1
Synonyms:	3-HYDROXYBUTYRYL-COENZYME A
Definition date:	2000-05-31
Last modified:	2020-06-17
Identifier:	S-{(9R,13S,15R)-17-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-9,13,15-trihydroxy-10,10-dimethyl-13,15-dioxido-4,8-dioxo-12,14,16-trioxa-3,7-diaza-13,15-diphosphaheptadec-1-yl} (3S)-3-hydroxybutanethioate (non-preferred name)

3HM

3HM
Name:	5-hydroxy-6-methylpyridine-3-carboxylic acid
Formula:	C7 H7 N O3
SMILES:	O=C(O)c1cnc(c(O)c1)C
InChi:	InChI=1S/C7H7NO3/c1-4-6(9)2-5(3-8-4)7(10)11/h2-3,9H,1H3,(H,10,11)
Synonyms:	2-methyl-3-hydroxypyridine-5-carboxylic acid
Definition date:	2009-03-25
Last modified:	2020-06-17
Identifier:	5-hydroxy-6-methylpyridine-3-carboxylic acid

OA7

OA7
Name:	6-hydroxypyridine-3-carboxylic acid
Formula:	C6 H5 N O3
SMILES:	c1cc(O)ncc1C(O)=O
InChi:	InChI=1S/C6H5NO3/c8-5-2-1-4(3-7-5)6(9)10/h1-3H,(H,7,8)(H,9,10)
Synonyms:	6-hydroxynicotinic acid
Definition date:	2019-06-19
Last modified:	2020-06-17
Release date:	2019-11-06
Identifier:	6-hydroxypyridine-3-carboxylic acid

3J8

3J8
Name:	5-methylphenazin-1(5H)-one
Formula:	C13 H10 N2 O
SMILES:	O=C3C2=Nc1c(cccc1)N(C2=CC=C3)C
InChi:	InChI=1S/C13H10N2O/c1-15-10-6-3-2-5-9(10)14-13-11(15)7-4-8-12(13)16/h2-8H,1H3
Synonyms:	Pyocyanin
Definition date:	2009-09-25
Last modified:	2020-06-17
Identifier:	5-methylphenazin-1(5H)-one

OAQ

OAQ
Name:	{(2S)-7-nitro-2-[(propan-2-ylamino)methyl]-1,2,3,4-tetrahydroquinolin-6-yl}methanol
Formula:	C14 H21 N3 O3
SMILES:	[O-][N+](=O)c1c(cc2c(c1)NC(CC2)CNC(C)C)CO
InChi:	InChI=1S/C14H21N3O3/c1-9(2)15-7-12-4-3-10-5-11(8-18)14(17(19)20)6-13(10)16-12/h5-6,9,12,15-16,18H,3-4,7-8H2,1-2H3/t12-/m0/s1
Synonyms:	Oxamniquine
Definition date:	2013-09-24
Last modified:	2020-06-17
Release date:	2013-12-18
Identifier:	{(2S)-7-nitro-2-[(propan-2-ylamino)methyl]-1,2,3,4-tetrahydroquinolin-6-yl}methanol

3JD

3JD
Name:	2-{4-[(3S)-piperidin-3-yl]phenyl}-2H-indazole-7-carboxamide
Formula:	C19 H20 N4 O
SMILES:	O=C(c1cccc2cn(nc12)c3ccc(cc3)C4CCCNC4)N
InChi:	InChI=1S/C19H20N4O/c20-19(24)17-5-1-3-15-12-23(22-18(15)17)16-8-6-13(7-9-16)14-4-2-10-21-11-14/h1,3,5-9,12,14,21H,2,4,10-11H2,(H2,20,24)/t14-/m1/s1
Synonyms:	Niraparib
Definition date:	2014-08-26
Last modified:	2020-06-17
Release date:	2015-09-09
Identifier:	2-{4-[(3S)-piperidin-3-yl]phenyl}-2H-indazole-7-carboxamide

3JL

3JL
Name:	3-(3-carboxypropyl)benzene-1,2-dicarboxylic acid
Formula:	C12 H12 O6
SMILES:	O=C(O)c1cccc(c1C(=O)O)CCCC(=O)O
InChi:	InChI=1S/C12H12O6/c13-9(14)6-2-4-7-3-1-5-8(11(15)16)10(7)12(17)18/h1,3,5H,2,4,6H2,(H,13,14)(H,15,16)(H,17,18)
Synonyms:	3-carboxypropyl-phthalic acid
Definition date:	2014-08-27
Last modified:	2020-06-17
Release date:	2014-12-10
Identifier:	3-(3-carboxypropyl)benzene-1,2-dicarboxylic acid

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