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3D1

3D1
Name:	(2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-tetrahydro-2-(hydroxymethyl)furan-3-ol
Formula:	C10 H13 N5 O3
SMILES:	n2c1c(ncnc1n(c2)C3OC(C(O)C3)CO)N
InChi:	InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7+/m0/s1
Synonyms:	2'-DEOXYADENOSINE
Definition date:	2004-02-16
Last modified:	2021-03-01
Identifier:	2'-deoxyadenosine

V47

V47
Name:	9-[7-(3-carboxyphenyl)-5,6-dideoxy-beta-D-ribo-heptodialdo-1,4-furanosyl]-9H-purin-6-amine
Formula:	C19 H19 N5 O6
SMILES:	OC2C(CCC(=O)c1cccc(C(=O)O)c1)OC(C2O)n4cnc3c4ncnc3N
InChi:	InChI=1S/C19H19N5O6/c20-16-13-17(22-7-21-16)24(8-23-13)18-15(27)14(26)12(30-18)5-4-11(25)9-2-1-3-10(6-9)19(28)29/h1-3,6-8,12,14-15,18,26-27H,4-5H2,(H,28,29)(H2,20,21,22)/t12-,14-,15-,18-/m1/s1
Synonyms:	Aminofutalosine
Definition date:	2020-06-23
Last modified:	2021-03-01
Release date:	2020-07-15
Identifier:	9-[7-(3-carboxyphenyl)-5,6-dideoxy-beta-D-ribo-heptodialdo-1,4-furanosyl]-9H-purin-6-amine

OPB

OPB
Name:	4-BUTYL-1-(4-HYDROXYPHENYL)-2-PHENYLPYRAZOLIDINE-3,5-DIONE
Formula:	C19 H20 N2 O3
SMILES:	O=C2N(c1ccc(O)cc1)N(C(=O)C2CCCC)c3ccccc3
InChi:	InChI=1S/C19H20N2O3/c1-2-3-9-17-18(23)20(14-7-5-4-6-8-14)21(19(17)24)15-10-12-16(22)13-11-15/h4-8,10-13,17,22H,2-3,9H2,1H3/t17-/m0/s1
Synonyms:	OXYPHENBUTAZONE
Definition date:	2003-08-19
Last modified:	2021-03-01
Identifier:	(4S)-4-butyl-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione

OPC

OPC
Name:	(7R,17E)-4-HYDROXY-N,N,N,7-TETRAMETHYL-7-[(8E)-OCTADEC-8-ENOYLOXY]-10-OXO-3,5,9-TRIOXA-4-PHOSPHAHEPTACOS-17-EN-1-AMINIUM 4-OXIDE
Formula:	C45 H87 N O8 P
SMILES:	O=C(OC(COP(=O)(OCC[N+](C)(C)C)O)(C)COC(=O)CCCCCCC=C/CCCCCCCCC)CCCCCC/C=C/CCCCCCCCC
InChi:	InChI=1S/C45H86NO8P/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-43(47)51-41-45(3,42-53-55(49,50)52-40-39-46(4,5)6)54-44(48)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h23-26H,7-22,27-42H2,1-6H3/p+1/b25-23-,26-24+/t45-/m1/s1
Synonyms:	DIOLEOYL-PHOSPHATIDYLCHOLINE
Definition date:	2003-10-02
Last modified:	2021-03-01
Identifier:	(4S,7R,17Z)-4-hydroxy-N,N,N,7-tetramethyl-7-[(8E)-octadec-8-enoyloxy]-10-oxo-3,5,9-trioxa-4-phosphaheptacos-17-en-1-aminium 4-oxide

SCK

SCK
Name:	2,2'-[(1,4-DIOXOBUTANE-1,4-DIYL)BIS(OXY)]BIS(N,N,N-TRIMETHYLETHANAMINIUM)
Formula:	C14 H30 N2 O4
SMILES:	O=C(OCC[N+](C)(C)C)CCC(=O)OCC[N+](C)(C)C
InChi:	InChI=1S/C14H30N2O4/c1-15(2,3)9-11-19-13(17)7-8-14(18)20-12-10-16(4,5)6/h7-12H2,1-6H3/q+2
Synonyms:	SUCCINYLDICHOLINE
Definition date:	2006-06-14
Last modified:	2021-03-01
Identifier:	2,2'-[(1,4-dioxobutane-1,4-diyl)bis(oxy)]bis(N,N,N-trimethylethanaminium)

VPD

VPD
Name:	6-chloro-N-cyclopentyl-1-{5-O-[(2R)-1-hydroxy-3-methoxy-2-phosphonopropan-2-yl]-beta-D-ribofuranosyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
Formula:	C19 H29 Cl N5 O9 P
SMILES:	C(CO)(OCC1C(C(C(O1)n4c2c(c(nc(Cl)n2)NC3CCCC3)cn4)O)O)(COC)P(=O)(O)O
InChi:	InChI=1S/C19H29ClN5O9P/c1-32-9-19(8-26,35(29,30)31)33-7-12-13(27)14(28)17(34-12)25-16-11(6-21-25)15(23-18(20)24-16)22-10-4-2-3-5-10/h6,10,12-14,17,26-28H,2-5,7-9H2,1H3,(H,22,23,24)(H2,29,30,31)/t12-,13-,14-,17-,19-/m1/s1
Synonyms:	OP-0105244
Definition date:	2020-08-31
Last modified:	2021-03-01
Release date:	2020-09-23
Identifier:	6-chloro-N-cyclopentyl-1-{5-O-[(2R)-1-hydroxy-3-methoxy-2-phosphonopropan-2-yl]-beta-D-ribofuranosyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine

SCV

SCV
Name:	N6-[(1S)-2-{[(1R)-1-CARBOXY-2-METHYLPROPYL]OXY}-1-(MERCAPTOCARBONYL)-2-OXOETHYL]-6-OXO-L-LYSINE
Formula:	C14 H22 N2 O8 S
SMILES:	O=C(OC(C(=O)O)C(C)C)C(NC(=O)CCCC(C(=O)O)N)C(=O)S
InChi:	InChI=1S/C14H22N2O8S/c1-6(2)10(12(20)21)24-13(22)9(14(23)25)16-8(17)5-3-4-7(15)11(18)19/h6-7,9-10H,3-5,15H2,1-2H3,(H,16,17)(H,18,19)(H,20,21)(H,23,25)/t7-,9+,10+/m0/s1
Synonyms:	L-D-(A-AMINOADIPOYL)-L-(B-OXO)-CYSTEINE
Definition date:	2001-04-20
Last modified:	2021-03-01
Identifier:	N~6~-[(1R)-2-{[(1R)-1-carboxy-2-methylpropyl]oxy}-2-oxo-1-(sulfanylcarbonyl)ethyl]-6-oxo-L-lysine

VPP

VPP
Name:	(2S,4S)-2-[(R)-carboxy{[(2R)-2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino}-2-phenylacetyl]amino}methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
Formula:	C23 H29 N5 O8 S
SMILES:	O=C(NC(C(=O)O)C1SC(C(N1)C(=O)O)(C)C)C(c2ccccc2)NC(=O)N3C(=O)C(=O)N(CC)CC3
InChi:	InChI=1S/C23H29N5O8S/c1-4-27-10-11-28(19(31)18(27)30)22(36)25-13(12-8-6-5-7-9-12)16(29)24-14(20(32)33)17-26-15(21(34)35)23(2,3)37-17/h5-9,13-15,17,26H,4,10-11H2,1-3H3,(H,24,29)(H,25,36)(H,32,33)(H,34,35)/t13-,14+,15+,17+/m1/s1
Synonyms:	(5S)-Penicilloic Acid
Definition date:	2013-07-18
Last modified:	2021-03-01
Release date:	2013-11-06
Identifier:	(2S,4S)-2-[(R)-carboxy{[(2R)-2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino}-2-phenylacetyl]amino}methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

N2O

N2O
Name:	NITROUS OXIDE
Formula:	N2 O
SMILES:	[O-][N+]#N
InChi:	InChI=1S/N2O/c1-2-3
Synonyms:	NITROGEN OXIDE
Definition date:	2006-09-20
Last modified:	2021-03-01
Identifier:	nitrogen oxide

BPI

BPI
Name:	(1S)-1,2,3,4-TETRAHYDRO-BENZO[C]PHENANTHRENE-2,3,4-TRIOL
Formula:	C18 H16 O3
SMILES:	OC4c3c(c1c(ccc2c1cccc2)cc3)CC(O)C4O
InChi:	InChI=1S/C18H16O3/c19-15-9-14-13(17(20)18(15)21)8-7-11-6-5-10-3-1-2-4-12(10)16(11)14/h1-8,15,17-21H,9H2/t15-,17-,18-/m1/s1
Synonyms:	1S-TRANS-ANTI-BENZO[C]PHENANTHRENE
Definition date:	2001-01-25
Last modified:	2021-03-01
Identifier:	(2R,3R,4R)-1,2,3,4-tetrahydrobenzo[c]phenanthrene-2,3,4-triol

VPU

VPU
Name:	[[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(pentanoylamino)oxan-2-ylidene]amino] N-phenylcarbamate
Formula:	C18 H25 N3 O7
SMILES:	O=C(ON=C1/OC(CO)C(O)C(O)C1NC(=O)CCCC)Nc2ccccc2
InChi:	InChI=1S/C18H25N3O7/c1-2-3-9-13(23)20-14-16(25)15(24)12(10-22)27-17(14)21-28-18(26)19-11-7-5-4-6-8-11/h4-8,12,14-16,22,24-25H,2-3,9-10H2,1H3,(H,19,26)(H,20,23)/b21-17-/t12-,14-,15-,16-/m1/s1
Synonyms:	N-Valeryl-PUGNAc
Definition date:	2009-04-15
Last modified:	2021-03-01
Identifier:	N-[(2Z,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-{[(phenylcarbamoyl)oxy]imino}tetrahydro-2H-pyran-3-yl]pentanamide (non-preferred name)

3E1

3E1
Name:	N,N'-(6,6'-dihydroxybiphenyl-3,3'-diyl)diacetamide
Formula:	C16 H16 N2 O4
SMILES:	O=C(Nc1cc(c(O)cc1)c2cc(ccc2O)NC(=O)C)C
InChi:	InChI=1S/C16H16N2O4/c1-9(19)17-11-3-5-15(21)13(7-11)14-8-12(18-10(2)20)4-6-16(14)22/h3-8,21-22H,1-2H3,(H,17,19)(H,18,20)
Synonyms:	acetaminophen dimer
Definition date:	2014-08-04
Last modified:	2021-03-01
Release date:	2014-08-13
Identifier:	N,N'-(6,6'-dihydroxybiphenyl-3,3'-diyl)diacetamide

TKT

TKT
Name:	(3-ENDO)-8-METHYL-8-AZABICYCLO[3.2.1]OCT-3-YL 1H-INDOLE-3-CARBOXYLATE
Formula:	C17 H20 N2 O2
SMILES:	O=C(OC2CC1N(C)C(CC1)C2)c4c3ccccc3nc4
InChi:	InChI=1S/C17H20N2O2/c1-19-11-6-7-12(19)9-13(8-11)21-17(20)15-10-18-16-5-3-2-4-14(15)16/h2-5,10-13,18H,6-9H2,1H3/t11-,12+,13+
Synonyms:	TROPISETRON
Definition date:	2009-07-08
Last modified:	2021-03-01
Identifier:	(3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl 1H-indole-3-carboxylate

BPM

BPM
Name:	4-PHOSPHONOOXY-PHENYL-METHYL-[4-PHOSPHONOOXY]BENZEN
Formula:	C13 H14 O8 P2
SMILES:	O=P(O)(O)Oc1ccc(cc1)Cc2ccc(OP(=O)(O)O)cc2
InChi:	InChI=1S/C13H14O8P2/c14-22(15,16)20-12-5-1-10(2-6-12)9-11-3-7-13(8-4-11)21-23(17,18)19/h1-8H,9H2,(H2,14,15,16)(H2,17,18,19)
Synonyms:	bis-(para-phosphophenyl)
Definition date:	1999-07-08
Last modified:	2021-03-01
Identifier:	methanediyldibenzene-4,1-diyl bis[dihydrogen (phosphate)]

R6D

R6D
Name:	6-(6-aminopyrazin-2-yl)-N-{4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl}imidazo[1,2-a]pyrazin-8-amine
Formula:	C23 H25 N9 O
SMILES:	c1(nc(c2nccn2c1)Nc5ccc(N3CCN(CC3)C4COC4)cc5)c6cncc(n6)N
InChi:	InChI=1S/C23H25N9O/c24-21-12-25-11-19(28-21)20-13-32-6-5-26-23(32)22(29-20)27-16-1-3-17(4-2-16)30-7-9-31(10-8-30)18-14-33-15-18/h1-6,11-13,18H,7-10,14-15H2,(H2,24,28)(H,27,29)
Synonyms:	GS-9876
Definition date:	2020-02-03
Last modified:	2021-03-01
Release date:	2020-03-11
Identifier:	6-(6-aminopyrazin-2-yl)-N-{4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl}imidazo[1,2-a]pyrazin-8-amine

UQA

UQA
Name:	5-ethyl-5-phenylpyrimidine-2,4,6(1H,3H,5H)-trione
Formula:	C12 H12 N2 O3
SMILES:	CCC1(C(NC(=O)NC1=O)=O)c2ccccc2
InChi:	InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)
Synonyms:	Phenobarbital
Definition date:	2020-05-27
Last modified:	2021-03-01
Release date:	2020-09-09
Identifier:	5-ethyl-5-phenylpyrimidine-2,4,6(1H,3H,5H)-trione

N32

N32
Name:	2,4-dihydroxy-3-({3-[(2S,4aS,8S,8aR)-8-methyl-3-methylidene-7-oxo-1,3,4,7,8,8a-hexahydro-2H-2,4a-ethanonaphthalen-8-yl]propanoyl}amino)benzoic acid
Formula:	C24 H27 N O6
SMILES:	O=C(O)c1c(O)c(c(O)cc1)NC(=O)CCC3(C(=O)C=CC42CCC(/C(=C)C2)CC34)C
InChi:	InChI=1S/C24H27NO6/c1-13-12-24-9-5-14(13)11-17(24)23(2,18(27)6-10-24)8-7-19(28)25-20-16(26)4-3-15(21(20)29)22(30)31/h3-4,6,10,14,17,26,29H,1,5,7-9,11-12H2,2H3,(H,25,28)(H,30,31)/t14-,17-,23-,24+/m0/s1
Synonyms:	Platencin
Definition date:	2009-06-02
Last modified:	2021-03-01
Identifier:	2,4-dihydroxy-3-({3-[(2S,4aS,8S,8aR)-8-methyl-3-methylidene-7-oxo-1,3,4,7,8,8a-hexahydro-2H-2,4a-ethanonaphthalen-8-yl]propanoyl}amino)benzoic acid

SDL

SDL
Name:	2-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-7-prop-2-enyl-1~{H}-purine-6,8-dione
Formula:	C13 H17 N5 O6
SMILES:	NC1=NC2=C(N(CC=C)C(=O)N2[CH]3O[CH](CO)[CH](O)[CH]3O)C(=O)N1
InChi:	InChI=1S/C13H17N5O6/c1-2-3-17-6-9(15-12(14)16-10(6)22)18(13(17)23)11-8(21)7(20)5(4-19)24-11/h2,5,7-8,11,19-21H,1,3-4H2,(H3,14,15,16,22)/t5-,7-,8-,11-/m1/s1
Synonyms:	Loxoribine
Definition date:	2016-07-26
Last modified:	2021-03-01
Release date:	2016-11-02
Identifier:	2-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-7-prop-2-enyl-1~{H}-purine-6,8-dione

BQ4

BQ4
Name:	(2Z)-2-hydroxy-4-(3-hydroxyphenyl)-4-oxobut-2-enoic acid
Formula:	C10 H8 O5
SMILES:	c1ccc(O)cc1C([C@H]=C(C(O)=O)O)=O
InChi:	InChI=1S/C10H8O5/c11-7-3-1-2-6(4-7)8(12)5-9(13)10(14)15/h1-5,11,13H,(H,14,15)/b9-5-
Synonyms:	3-hydroxy-phenyldiketoacid
Definition date:	2017-08-21
Last modified:	2021-03-01
Release date:	2018-08-22
Identifier:	(2Z)-2-hydroxy-4-(3-hydroxyphenyl)-4-oxobut-2-enoic acid

N3C

N3C
Name:	4-{4-[(4'-CHLOROBIPHENYL-2-YL)METHYL]PIPERAZIN-1-YL}-N-{[4-({(1R)-3-(DIMETHYLAMINO)-1-[(PHENYLTHIO)METHYL]PROPYL}AMINO)-3-NITROPHENYL]SULFONYL}BENZAMIDE
Formula:	C42 H45 Cl N6 O5 S2
SMILES:	[O-][N+](=O)c2cc(ccc2NC(CCN(C)C)CSc1ccccc1)S(=O)(=O)NC(=O)c6ccc(N5CCN(Cc4c(c3ccc(Cl)cc3)cccc4)CC5)cc6
InChi:	InChI=1S/C42H45ClN6O5S2/c1-46(2)23-22-35(30-55-37-9-4-3-5-10-37)44-40-21-20-38(28-41(40)49(51)52)56(53,54)45-42(50)32-14-18-36(19-15-32)48-26-24-47(25-27-48)29-33-8-6-7-11-39(33)31-12-16-34(43)17-13-31/h3-21,28,35,44H,22-27,29-30H2,1-2H3,(H,45,50)/t35-/m1/s1
Synonyms:	ABT-737
Definition date:	2007-05-01
Last modified:	2021-03-01
Identifier:	4-{4-[(4'-chlorobiphenyl-2-yl)methyl]piperazin-1-yl}-N-{[4-({(1R)-3-(dimethylamino)-1-[(phenylsulfanyl)methyl]propyl}amino)-3-nitrophenyl]sulfonyl}benzamide

N3E

N3E
Name:	1-[3-(4-CARBOXYPIPERIDIN-1-YL)-3-DEOXY-BETA-D-ARABINOFURANOSYL]PYRIMIDINE-2,4(1H,3H)-DIONE
Formula:	C15 H21 N3 O7
SMILES:	O=C(O)C3CCN(C2C(OC(N1C(=O)NC(=O)C=C1)C2O)CO)CC3
InChi:	InChI=1S/C15H21N3O7/c19-7-9-11(17-4-1-8(2-5-17)14(22)23)12(21)13(25-9)18-6-3-10(20)16-15(18)24/h3,6,8-9,11-13,19,21H,1-2,4-5,7H2,(H,22,23)(H,16,20,24)/t9-,11-,12+,13-/m1/s1
Synonyms:	3-N-PIPERIDINE-4-CARBOXYL-3-DEOXY-ARA-URIDINE
Definition date:	2006-03-17
Last modified:	2021-03-01
Identifier:	1-[3-(4-carboxypiperidin-1-yl)-3-deoxy-beta-D-arabinofuranosyl]pyrimidine-2,4(1H,3H)-dione

TLF

TLF
Name:	2-[(3-chloro-2-methylphenyl)amino]benzoic acid
Formula:	C14 H12 Cl N O2
SMILES:	Clc2cccc(Nc1ccccc1C(=O)O)c2C
InChi:	InChI=1S/C14H12ClNO2/c1-9-11(15)6-4-8-12(9)16-13-7-3-2-5-10(13)14(17)18/h2-8,16H,1H3,(H,17,18)
Synonyms:	Tolfenamic acid
Definition date:	2012-08-16
Last modified:	2021-03-01
Release date:	2012-08-24
Identifier:	2-[(3-chloro-2-methylphenyl)amino]benzoic acid

R71

R71
Name:	[4-({6-[ALLYL(METHYL)AMINO]HEXYL}OXY)-2-FLUOROPHENYL](4-BROMOPHENYL)METHANONE
Formula:	C23 H27 Br F N O2
SMILES:	O=C(c1ccc(Br)cc1)c2ccc(OCCCCCCN(CC=C)C)cc2F
InChi:	InChI=1S/C23H27BrFNO2/c1-3-14-26(2)15-6-4-5-7-16-28-20-12-13-21(22(25)17-20)23(27)18-8-10-19(24)11-9-18/h3,8-13,17H,1,4-7,14-16H2,2H3
Synonyms:	Ro 48-8071
Definition date:	2002-01-09
Last modified:	2021-03-01
Identifier:	(4-bromophenyl)[2-fluoro-4-({6-[methyl(prop-2-en-1-yl)amino]hexyl}oxy)phenyl]methanone

TLP

TLP
Name:	3-HYDROXY-2-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YLMETHYL)-AMINO]-BUTYRIC ACID
Formula:	C12 H19 N2 O8 P
SMILES:	O=C(O)C(NCc1c(cnc(c1O)C)COP(=O)(O)O)C(O)C
InChi:	InChI=1S/C12H19N2O8P/c1-6-11(16)9(4-14-10(7(2)15)12(17)18)8(3-13-6)5-22-23(19,20)21/h3,7,10,14-16H,4-5H2,1-2H3,(H,17,18)(H2,19,20,21)
Synonyms:	N-PYRIDOXYL-THREONINE-5-MONOPHOSPHATE
Definition date:	2002-07-17
Last modified:	2021-03-01
Identifier:	N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)threonine

3F0

3F0
Name:	2-azanyl-3-fluoranyl-benzoic acid
Formula:	C7 H6 F N O2
SMILES:	Fc1cccc(C(=O)O)c1N
InChi:	InChI=1S/C7H6FNO2/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3H,9H2,(H,10,11)
Synonyms:	3-fluoroanthranilate
Definition date:	2014-02-05
Last modified:	2021-03-01
Release date:	2014-04-23
Identifier:	2-amino-3-fluorobenzoic acid

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