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OM7

OM7
Name:	(2R,6S,12Z,13aS,14aR,16aS)-6-[(N-acetyl-L-isoleucyl)amino]-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-N-[(1-methylcyclo propyl)sulfonyl]-5,16-dioxo-1,2,3,6,7,8,9,10,11,13a,14,15,16,16a-tetradecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacycl opentadecine-14a(5H)-carboxamide
Formula:	C40 H55 N7 O9 S
SMILES:	C6(N3C(CC(Oc2c(nc1c(cc(OC)cc1)n2)C)C3)C(NC5(C(NS(C4(C)CC4)(=O)=O)=O)C(C5)C=CCCCCCC6NC(C(NC(C)=O)C(CC)C)=O)=O)=O
InChi:	InChI=1S/C40H55N7O9S/c1-7-23(2)33(42-25(4)48)35(50)43-30-14-12-10-8-9-11-13-26-21-40(26,38(52)46-57(53,54)39(5)17-18-39)45-34(49)32-20-28(22-47(32)37(30)51)56-36-24(3)41-29-16-15-27(55-6)19-31(29)44-36/h11,13,15-16,19,23,26,28,30,32-33H,7-10,12,14,17-18,20-22H2,1-6H3,(H,42,48)(H,43,50)(H,45,49)(H,46,52)/b13-11-/t23-,26+,28+,30-,32-,33-,40+/m0/s1
Synonyms:	P4-P5-4 (AJ-65)
Definition date:	2019-06-28
Last modified:	2020-06-17
Release date:	2020-03-04
Identifier:	(2R,6S,12Z,13aS,14aR,16aS)-6-[(N-acetyl-L-isoleucyl)amino]-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-N-[(1-methylcyclopropyl)sulfonyl]-5,16-dioxo-1,2,3,6,7,8,9,10,11,13a,14,15,16,16a-tetradecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecine-14a(5H)-carboxamide

HKT

HKT
Name:	1-[5-(2-fluorophenyl)-1-pyridin-3-ylsulfonyl-pyrrol-3-yl]-~{N}-methyl-methanamine
Formula:	C17 H16 F N3 O2 S
SMILES:	CNCc1cn(c(c1)c2ccccc2F)[S](=O)(=O)c3cccnc3
InChi:	InChI=1S/C17H16FN3O2S/c1-19-10-13-9-17(15-6-2-3-7-16(15)18)21(12-13)24(22,23)14-5-4-8-20-11-14/h2-9,11-12,19H,10H2,1H3
Synonyms:	Vonoprazan
Definition date:	2017-10-20
Last modified:	2020-06-17
Release date:	2018-04-11
Identifier:	1-[5-(2-fluorophenyl)-1-pyridin-3-ylsulfonyl-pyrrol-3-yl]-~{N}-methyl-methanamine

M51

M51
Name:	{(2S,4S)-4-[4-(3-methyl-1-phenyl-1H-pyrazol-5-yl)piperazin-1-yl]pyrrolidin-2-yl}(1,3-thiazolidin-3-yl)methanone
Formula:	C22 H30 N6 O S
SMILES:	O=C(N1CCSC1)C5NCC(N4CCN(c3cc(nn3c2ccccc2)C)CC4)C5
InChi:	InChI=1S/C22H30N6OS/c1-17-13-21(28(24-17)18-5-3-2-4-6-18)26-9-7-25(8-10-26)19-14-20(23-15-19)22(29)27-11-12-30-16-27/h2-6,13,19-20,23H,7-12,14-16H2,1H3/t19-,20-/m0/s1
Synonyms:	Teneligliptin
Definition date:	2011-11-08
Last modified:	2020-06-17
Release date:	2012-10-19
Identifier:	{(2S,4S)-4-[4-(3-methyl-1-phenyl-1H-pyrazol-5-yl)piperazin-1-yl]pyrrolidin-2-yl}(1,3-thiazolidin-3-yl)methanone

HL4

HL4
Name:	N-[(3S)-2-oxotetrahydrofuran-3-yl]butanamide
Formula:	C8 H13 N O3
SMILES:	O=C1OCCC1NC(=O)CCC
InChi:	InChI=1S/C8H13NO3/c1-2-3-7(10)9-6-4-5-12-8(6)11/h6H,2-5H2,1H3,(H,9,10)/t6-/m0/s1
Synonyms:	N-butyryl-L-homoserine lactone
Definition date:	2010-09-06
Last modified:	2020-06-17
Identifier:	N-[(3S)-2-oxotetrahydrofuran-3-yl]butanamide

0O8

0O8
Name:	(1,1-dimethylpiperidin-1-ium-4-yl) octadecyl hydrogen phosphate
Formula:	C25 H53 N O4 P
SMILES:	O=P(O)(OC1CC[N+](C)(C)CC1)OCCCCCCCCCCCCCCCCCC
InChi:	InChI=1S/C25H52NO4P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-29-31(27,28)30-25-20-22-26(2,3)23-21-25/h25H,4-24H2,1-3H3/p+1
Synonyms:	PERIFOSINE
Definition date:	2012-03-29
Last modified:	2020-06-17
Release date:	2012-10-26
Identifier:	4-{[(R)-hydroxy(octadecyloxy)phosphoryl]oxy}-1,1-dimethylpiperidinium

0OA

0OA
Name:	(1R,2S,3R,4S,6S)-6-(cyclohexylmethoxy)-2,3,4-trihydroxycyclohexyl (2R)-2-methoxy-3-(octadecyloxy)propyl hydrogen (S)-phosphate
Formula:	C35 H69 O10 P
SMILES:	O=P(O)(OC2C(OCC1CCCCC1)CC(O)C(O)C2O)OCC(OC)COCCCCCCCCCCCCCCCCCC
InChi:	InChI=1S/C35H69O10P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-42-27-30(41-2)28-44-46(39,40)45-35-32(25-31(36)33(37)34(35)38)43-26-29-22-19-18-20-23-29/h29-38H,3-28H2,1-2H3,(H,39,40)/t30-,31+,32+,33-,34+,35+/m1/s1
Synonyms:	phosphatidylinositol ether lipid analogue 24 (PIA24)
Definition date:	2012-03-30
Last modified:	2020-06-17
Release date:	2012-10-26
Identifier:	(1R,2S,3R,4S,6S)-6-(cyclohexylmethoxy)-2,3,4-trihydroxycyclohexyl (2R)-2-methoxy-3-(octadecyloxy)propyl hydrogen (S)-phosphate

HM3

HM3
Name:	(4-chloropyridin-2-yl)methanol
Formula:	C6 H6 Cl N O
SMILES:	Clc1ccnc(c1)CO
InChi:	InChI=1S/C6H6ClNO/c7-5-1-2-8-6(3-5)4-9/h1-3,9H,4H2
Synonyms:	4-chloro-2-hydroxymethylpyridine
Definition date:	2011-04-14
Last modified:	2020-06-17
Identifier:	(4-chloropyridin-2-yl)methanol

HMX

HMX
Name:	3-azanyl-5-(azepan-1-yl)-N-[bis(azanyl)methylidene]-6-chloranyl-pyrazine-2-carboxamide
Formula:	C12 H18 Cl N7 O
SMILES:	NC(N)=NC(=O)c1nc(Cl)c(nc1N)N2CCCCCC2
InChi:	InChI=1S/C12H18ClN7O/c13-8-10(20-5-3-1-2-4-6-20)18-9(14)7(17-8)11(21)19-12(15)16/h1-6H2,(H2,14,18)(H4,15,16,19,21)
Synonyms:	HMA
Definition date:	2018-02-15
Last modified:	2020-06-17
Release date:	2018-12-19
Identifier:	3-azanyl-5-(azepan-1-yl)-~{N}-[bis(azanyl)methylidene]-6-chloranyl-pyrazine-2-carboxamide

HN5

HN5
Name:	(1S,2R,5S,8R,8aR)-5-[2-(4-tert-butylphenyl)ethyl]octahydroindolizine-1,2,8-triol
Formula:	C20 H31 N O3
SMILES:	OC1CCC(N2C1C(O)C(O)C2)CCc3ccc(cc3)C(C)(C)C
InChi:	InChI=1S/C20H31NO3/c1-20(2,3)14-7-4-13(5-8-14)6-9-15-10-11-16(22)18-19(24)17(23)12-21(15)18/h4-5,7-8,15-19,22-24H,6,9-12H2,1-3H3/t15-,16+,17+,18+,19+/m0/s1
Synonyms:	(1S,2R,5S,8R,8aR)-5-[2'-(4-tert-butylphenyl)ethyl]-1,2,8-trihydroxy-indolizidine
Definition date:	2008-09-25
Last modified:	2020-06-17
Identifier:	(1S,2R,5S,8R,8aR)-5-[2-(4-tert-butylphenyl)ethyl]octahydroindolizine-1,2,8-triol

HN7

HN7
Name:	1-(4-tert-butylphenyl)-2-[(1S,2R,5S,8R,8aR)-1,2,8-trihydroxyoctahydroindolizin-5-yl]ethanone
Formula:	C20 H29 N O4
SMILES:	O=C(c1ccc(cc1)C(C)(C)C)CC2N3C(C(O)CC2)C(O)C(O)C3
InChi:	InChI=1S/C20H29NO4/c1-20(2,3)13-6-4-12(5-7-13)16(23)10-14-8-9-15(22)18-19(25)17(24)11-21(14)18/h4-7,14-15,17-19,22,24-25H,8-11H2,1-3H3/t14-,15+,17+,18+,19+/m0/s1
Synonyms:	(1S,2R,5S,8R,8aR)-5-[2'-oxo-2'-(4-tert-butylphenyl)ethyl]-1,2,8-trihydroxy-indolizidine
Definition date:	2008-09-25
Last modified:	2020-06-17
Identifier:	1-(4-tert-butylphenyl)-2-[(1S,2R,5S,8R,8aR)-1,2,8-trihydroxyoctahydroindolizin-5-yl]ethanone

HN8

HN8
Name:	Haemanthamine
Formula:	C17 H19 N O4
SMILES:	CO[CH]1C[CH]2[N]3C[CH](O)[C]2(C=C1)c4cc5OCOc5cc4C3
InChi:	InChI=1S/C17H19NO4/c1-20-11-2-3-17-12-6-14-13(21-9-22-14)4-10(12)7-18(8-16(17)19)15(17)5-11/h2-4,6,11,15-16,19H,5,7-9H2,1H3/t11-,15+,16+,17+/m1/s1
Synonyms:	Haemanthamin
Definition date:	2017-08-03
Last modified:	2020-06-17
Release date:	2018-02-28

0QF

0QF
Name:	N-[(1S)-2-{[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino}-1-(ethylsulfanyl)-2-oxoethyl]-Nalpha-(morp holin-4-ylsulfonyl)-L-phenylalaninamide
Formula:	C31 H52 N4 O7 S2
SMILES:	O=S(=O)(N1CCOCC1)NC(C(=O)NC(SCC)C(=O)NC(CC2CCCCC2)C(O)C(O)CC(C)C)Cc3ccccc3
InChi:	InChI=1S/C31H52N4O7S2/c1-4-43-31(30(39)32-25(20-23-11-7-5-8-12-23)28(37)27(36)19-22(2)3)33-29(38)26(21-24-13-9-6-10-14-24)34-44(40,41)35-15-17-42-18-16-35/h6,9-10,13-14,22-23,25-28,31,34,36-37H,4-5,7-8,11-12,15-21H2,1-3H3,(H,32,39)(H,33,38)/t25-,26-,27-,28+,31-/m0/s1
Synonyms:	PD-133,450
Definition date:	2010-02-05
Last modified:	2020-06-17
Identifier:	N-[(1S)-2-{[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino}-1-(ethylsulfanyl)-2-oxoethyl]-Nalpha-(morpholin-4-ylsulfonyl)-L-phenylalaninamide

HNG

HNG
Name:	2-amino-5-(aminomethyl)-1,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one
Formula:	C7 H9 N5 O
SMILES:	N2=C(Nc1ncc(c1C2=O)CN)N
InChi:	InChI=1S/C7H9N5O/c8-1-3-2-10-5-4(3)6(13)12-7(9)11-5/h2H,1,8H2,(H4,9,10,11,12,13)
Synonyms:	PreQ1
Definition date:	2018-07-12
Last modified:	2020-06-17
Release date:	2019-04-10
Identifier:	2-amino-5-(aminomethyl)-1,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one

0R0

0R0
Name:	2-hydroxybenzonitrile
Formula:	C7 H5 N O
SMILES:	N#Cc1ccccc1O
InChi:	InChI=1S/C7H5NO/c8-5-6-3-1-2-4-7(6)9/h1-4,9H
Synonyms:	2-Cyanophenol
Definition date:	2012-04-21
Last modified:	2020-06-17
Release date:	2012-08-31
Identifier:	2-hydroxybenzonitrile

HNQ

HNQ
Name:	5-nitroquinolin-8-ol
Formula:	C9 H6 N2 O3
SMILES:	[O-][N+](=O)c1ccc(O)c2ncccc12
InChi:	InChI=1S/C9H6N2O3/c12-8-4-3-7(11(13)14)6-2-1-5-10-9(6)8/h1-5,12H
Synonyms:	NITROXOLINE
Definition date:	2010-05-26
Last modified:	2020-06-17
Identifier:	5-nitroquinolin-8-ol

0RN

0RN
Name:	SULBACTAM
Formula:	C8 H11 N O5 S
SMILES:	O=S2(=O)C(C(N1C(=O)CC12)C(=O)O)(C)C
InChi:	InChI=1S/C8H11NO5S/c1-8(2)6(7(11)12)9-4(10)3-5(9)15(8,13)14/h5-6H,3H2,1-2H3,(H,11,12)/t5-,6+/m1/s1
Synonyms:	(2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid 4,4-dioxide
Definition date:	2012-06-11
Last modified:	2020-06-17
Release date:	2012-09-21
Identifier:	(2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid 4,4-dioxide

0RP

0RP
Name:	ethyl (2R,4S)-4-{[3,5-bis(trifluoromethyl)benzyl](methoxycarbonyl)amino}-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1(2H )-carboxylate
Formula:	C26 H25 F9 N2 O4
SMILES:	FC(F)(F)c1cc(cc(c1)C(F)(F)F)CN(C(=O)OC)C3c2c(ccc(c2)C(F)(F)F)N(C(=O)OCC)C(C3)CC
InChi:	InChI=1S/C26H25F9N2O4/c1-4-18-12-21(19-11-15(24(27,28)29)6-7-20(19)37(18)23(39)41-5-2)36(22(38)40-3)13-14-8-16(25(30,31)32)10-17(9-14)26(33,34)35/h6-11,18,21H,4-5,12-13H2,1-3H3/t18-,21+/m1/s1
Synonyms:	Torcetrapib
Definition date:	2012-05-03
Last modified:	2020-06-17
Release date:	2012-08-31
Identifier:	ethyl (2R,4S)-4-{[3,5-bis(trifluoromethyl)benzyl](methoxycarbonyl)amino}-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1(2H)-carboxylate

0RV

0RV
Name:	(2S)-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-4-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-3-methyl-2H-pyrro le-5-carboxylic acid
Formula:	C17 H25 N3 O6 S
SMILES:	O=C(O)C(C(O)C)C2N=C(C(SC1CC(C(=O)N(C)C)NC1)=C2C)C(=O)O
InChi:	InChI=1S/C17H25N3O6S/c1-7-12(11(8(2)21)16(23)24)19-13(17(25)26)14(7)27-9-5-10(18-6-9)15(22)20(3)4/h8-12,18,21H,5-6H2,1-4H3,(H,23,24)(H,25,26)/t8-,9+,10+,11-,12-/m1/s1
Synonyms:	Meropenem, hydroxylated form
Definition date:	2012-05-10
Last modified:	2020-06-17
Identifier:	(2S)-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-4-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-3-methyl-2H-pyrrole-5-carboxylic acid

HP4

HP4
Name:	phosphinate
Formula:	H2 O2 P
SMILES:	[O-][PH2]=O
InChi:	InChI=1S/H3O2P/c1-3-2/h3H2,(H,1,2)/p-1
Synonyms:	Hypophosphite
Definition date:	2016-11-14
Last modified:	2020-06-17
Release date:	2017-11-29
Identifier:	phosphinate

HP8

HP8
Name:	5'-O-{[(2,3-dihydroxyphenyl)carbonyl]sulfamoyl}adenosine
Formula:	C17 H18 N6 O9 S
SMILES:	O=C(c1cccc(O)c1O)NS(=O)(=O)OCC4OC(n3cnc2c(ncnc23)N)C(O)C4O
InChi:	InChI=1S/C17H18N6O9S/c18-14-10-15(20-5-19-14)23(6-21-10)17-13(27)12(26)9(32-17)4-31-33(29,30)22-16(28)7-2-1-3-8(24)11(7)25/h1-3,5-6,9,12-13,17,24-27H,4H2,(H,22,28)(H2,18,19,20)/t9-,12-,13-,17-/m1/s1
Synonyms:	5'-O-[N-(2,3-dihydroxybenzoyl)sulfamoyl] adenosine
Definition date:	2010-08-03
Last modified:	2020-06-17
Identifier:	5'-O-[(2,3-dihydroxybenzoyl)sulfamoyl]adenosine

0T1

0T1
Name:	[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3R)-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanylidene-3-(propylamino)propyl]amino]butyl] hydrogen phosphate
Formula:	C22 H38 N7 O16 P3
SMILES:	O=C(NCCC)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
InChi:	InChI=1S/C22H38N7O16P3/c1-4-6-24-13(30)5-7-25-20(33)17(32)22(2,3)9-42-48(39,40)45-47(37,38)41-8-12-16(44-46(34,35)36)15(31)21(43-12)29-11-28-14-18(23)26-10-27-19(14)29/h10-12,15-17,21,31-32H,4-9H2,1-3H3,(H,24,30)(H,25,33)(H,37,38)(H,39,40)(H2,23,26,27)(H2,34,35,36)/t12-,15-,16-,17+,21-/m1/s1
Synonyms:	DETHIACOENZYME A
Definition date:	2012-05-29
Last modified:	2020-06-17
Release date:	2013-05-22
Identifier:	[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-(propylamino)propyl]amino}butyl dihydrogen diphosphate (non-preferred name)

0TR

0TR
Name:	2-HYDROXYCYCLOHEPTA-2,4,6-TRIEN-1-ONE
Formula:	C7 H6 O2
SMILES:	OC1=CC=CC=CC1=O
InChi:	InChI=1S/C7H6O2/c8-6-4-2-1-3-5-7(6)9/h1-5H,(H,8,9)
Synonyms:	TROPOLONE
Definition date:	2011-02-17
Last modified:	2020-06-17
Identifier:	2-hydroxycyclohepta-2,4,6-trien-1-one

HQL

HQL
Name:	4-(BENZHYDRYLOXY)-1-[3-(1H-TETRAAZOL-5-YL)PROPYL]PIPERIDINE
Formula:	C22 H27 N5 O
SMILES:	O(C2CCN(CCCc1nnnn1)CC2)C(c3ccccc3)c4ccccc4
InChi:	InChI=1S/C22H27N5O/c1-3-8-18(9-4-1)22(19-10-5-2-6-11-19)28-20-13-16-27(17-14-20)15-7-12-21-23-25-26-24-21/h1-6,8-11,20,22H,7,12-17H2,(H,23,24,25,26)
Synonyms:	HQL-79
Definition date:	2005-06-15
Last modified:	2020-06-17
Identifier:	4-(diphenylmethoxy)-1-[3-(1H-tetrazol-5-yl)propyl]piperidine

7ZU

7ZU
Name:	(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-5,6-dimethyl-6-oxidanyl-hept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydr o-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol
Formula:	C28 H44 O3
SMILES:	C[CH](C=C[CH](C)C(C)(C)O)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C3=C
InChi:	InChI=1S/C28H44O3/c1-18(9-10-19(2)27(4,5)31)24-13-14-25-21(8-7-15-28(24,25)6)11-12-22-16-23(29)17-26(30)20(22)3/h9-12,18-19,23-26,29-31H,3,7-8,13-17H2,1-2,4-6H3/b10-9+,21-11+,22-12-/t18-,19+,23-,24-,25+,26+,28-/m1/s1
Synonyms:	1,25-dihydroxyvitamin D2
Definition date:	2017-02-28
Last modified:	2020-06-17
Release date:	2017-05-10
Identifier:	(1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(~{E},2~{R},5~{S})-5,6-dimethyl-6-oxidanyl-hept-3-en-2-yl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol

7ZV

7ZV
Name:	5-hydroxydiclofenac
Formula:	C14 H11 Cl2 N O3
SMILES:	OC(=O)Cc1cc(O)ccc1Nc2c(Cl)cccc2Cl
InChi:	InChI=1S/C14H11Cl2NO3/c15-10-2-1-3-11(16)14(10)17-12-5-4-9(18)6-8(12)7-13(19)20/h1-6,17-18H,7H2,(H,19,20)
Synonyms:	2-[2-[[2,6-bis(chloranyl)phenyl]amino]-5-oxidanyl-phenyl]ethanoic acid
Definition date:	2016-12-13
Last modified:	2020-06-17
Release date:	2017-02-08
Identifier:	2-[2-[[2,6-bis(chloranyl)phenyl]amino]-5-oxidanyl-phenyl]ethanoic acid

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