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E77

E77
Name:	(4S)-4-[(1R)-1,2-dihydroxyethyl]-N,N-dimethyl-2-oxo-11,16-dioxa-3-azatricyclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaene-19-carboxamide
Formula:	C24 H30 N2 O6
SMILES:	C(C1Cc3cc(OCCCCOc2cc(C(N1)=O)cc(c2)C(=O)N(C)C)ccc3)(O)CO
InChi:	InChI=1S/C24H30N2O6/c1-26(2)24(30)18-12-17-13-20(14-18)32-9-4-3-8-31-19-7-5-6-16(10-19)11-21(22(28)15-27)25-23(17)29/h5-7,10,12-14,21-22,27-28H,3-4,8-9,11,15H2,1-2H3,(H,25,29)/t21-,22-/m0/s1
Definition date:	2017-12-04
Last modified:	2020-05-29
Release date:	2020-06-03
Identifier:	(4S)-4-[(1R)-1,2-dihydroxyethyl]-N,N-dimethyl-2-oxo-11,16-dioxa-3-azatricyclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaene-19-carboxamide

E7A

E7A
Name:	(10R,12S)-12-[(1R)-1,2-dihydroxyethyl]-N,N,10-trimethyl-14-oxo-2-oxa-13-azabicyclo[13.3.1]nonadeca-1(19),15,17-triene-17-carboxamide
Formula:	C23 H36 N2 O5
SMILES:	C(C(C1CC(CCCCCCCOc2cc(C(N1)=O)cc(c2)C(=O)N(C)C)C)O)O
InChi:	InChI=1S/C23H36N2O5/c1-16-9-7-5-4-6-8-10-30-19-13-17(12-18(14-19)23(29)25(2)3)22(28)24-20(11-16)21(27)15-26/h12-14,16,20-21,26-27H,4-11,15H2,1-3H3,(H,24,28)/t16-,20+,21+/m1/s1
Definition date:	2017-12-04
Last modified:	2020-05-29
Release date:	2020-06-03
Identifier:	(10R,12S)-12-[(1R)-1,2-dihydroxyethyl]-N,N,10-trimethyl-14-oxo-2-oxa-13-azabicyclo[13.3.1]nonadeca-1(19),15,17-triene-17-carboxamide

E7R

E7R
Name:	1,3-dimethyl-7-propyl-purine-2,6-dione
Formula:	C10 H14 N4 O2
SMILES:	CCCn1cnc2N(C)C(=O)N(C)C(=O)c12
InChi:	InChI=1S/C10H14N4O2/c1-4-5-14-6-11-8-7(14)9(15)13(3)10(16)12(8)2/h6H,4-5H2,1-3H3
Definition date:	2019-11-13
Last modified:	2020-05-29
Release date:	2020-06-03
Identifier:	1,3-dimethyl-7-propyl-purine-2,6-dione

KPQ

KPQ
Name:	1,1,2,2,3,3,4,4,4-nonakis(fluoranyl)butane-1-sulfonamide
Formula:	C4 H2 F9 N O2 S
SMILES:	N[S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChi:	InChI=1S/C4H2F9NO2S/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h(H2,14,15,16)
Definition date:	2019-06-13
Last modified:	2020-05-29
Release date:	2020-06-03
Identifier:	1,1,2,2,3,3,4,4,4-nonakis(fluoranyl)butane-1-sulfonamide

KQT

KQT
Name:	Berberine
Formula:	C28 H27 N2 O4
SMILES:	COc1ccc2c(CCCc3ccncc3)c4c5cc6OCOc6cc5CC[n+]4cc2c1OC
InChi:	InChI=1S/C28H27N2O4/c1-31-24-7-6-20-21(5-3-4-18-8-11-29-12-9-18)27-22-15-26-25(33-17-34-26)14-19(22)10-13-30(27)16-23(20)28(24)32-2/h6-9,11-12,14-16H,3-5,10,13,17H2,1-2H3/q+1
Definition date:	2019-06-18
Last modified:	2020-05-29
Release date:	2020-06-03

N0Z

N0Z
Name:	2,4-bis(azanyl)-9~{H}-pyrimido[4,5-b]indol-6-ol
Formula:	C10 H9 N5 O
SMILES:	Nc1nc(N)c2c([nH]c3ccc(O)cc23)n1
InChi:	InChI=1S/C10H9N5O/c11-8-7-5-3-4(16)1-2-6(5)13-9(7)15-10(12)14-8/h1-3,16H,(H5,11,12,13,14,15)
Definition date:	2019-11-05
Last modified:	2020-05-29
Release date:	2020-06-03
Identifier:	2,4-bis(azanyl)-9~{H}-pyrimido[4,5-b]indol-6-ol

N4K

N4K
Name:	5-[4-cyclobutyl-1-[2-(4-piperidin-4-yloxyphenoxy)ethyl]imidazol-2-yl]-4-methyl-thieno[3,2-b]pyrrole
Formula:	C27 H32 N4 O2 S
SMILES:	Cn1c2ccsc2cc1c3nc(cn3CCOc4ccc(OC5CCNCC5)cc4)C6CCC6
InChi:	InChI=1S/C27H32N4O2S/c1-30-24-11-16-34-26(24)17-25(30)27-29-23(19-3-2-4-19)18-31(27)14-15-32-20-5-7-21(8-6-20)33-22-9-12-28-13-10-22/h5-8,11,16-19,22,28H,2-4,9-10,12-15H2,1H3
Definition date:	2019-11-11
Last modified:	2020-05-29
Release date:	2020-06-03
Identifier:	5-[4-cyclobutyl-1-[2-(4-piperidin-4-yloxyphenoxy)ethyl]imidazol-2-yl]-4-methyl-thieno[3,2-b]pyrrole

H66

H66
Name:	2-{[(7S)-4-amino-7-ethyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-2-yl]sulfanyl}-N-[2-(piperidin-1-yl)ethyl]acetamide
Formula:	C21 H31 N5 O S2
SMILES:	Nc2nc(SCC(NCCN1CCCCC1)=O)nc4c2c3CCC(Cc3s4)CC
InChi:	InChI=1S/C21H31N5OS2/c1-2-14-6-7-15-16(12-14)29-20-18(15)19(22)24-21(25-20)28-13-17(27)23-8-11-26-9-4-3-5-10-26/h14H,2-13H2,1H3,(H,23,27)(H2,22,24,25)/t14-/m0/s1
Definition date:	2020-02-17
Last modified:	2020-05-29
Release date:	2020-06-03
Identifier:	2-{[(7S)-4-amino-7-ethyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-2-yl]sulfanyl}-N-[2-(piperidin-1-yl)ethyl]acetamide

LQ8

LQ8
Name:	(1~{S},2~{R})-2-[[(1~{S})-1-[[1,3-bis(oxidanylidene)isoindol-2-yl]methyl]-5-(2-hydroxyethyloxy)-3,4-dihydro-1~{H}-isoquinolin-2-yl]carbonyl]cyclohexane-1-carboxylic acid
Formula:	C28 H30 N2 O7
SMILES:	OCCOc1cccc2[CH](CN3C(=O)c4ccccc4C3=O)N(CCc12)C(=O)[CH]5CCCC[CH]5C(O)=O
InChi:	InChI=1S/C28H30N2O7/c31-14-15-37-24-11-5-10-17-18(24)12-13-29(25(32)21-8-3-4-9-22(21)28(35)36)23(17)16-30-26(33)19-6-1-2-7-20(19)27(30)34/h1-2,5-7,10-11,21-23,31H,3-4,8-9,12-16H2,(H,35,36)/t21-,22+,23-/m1/s1
Definition date:	2019-08-30
Last modified:	2020-05-29
Release date:	2020-06-03
Identifier:	(1~{S},2~{R})-2-[[(1~{S})-1-[[1,3-bis(oxidanylidene)isoindol-2-yl]methyl]-5-(2-hydroxyethyloxy)-3,4-dihydro-1~{H}-isoquinolin-2-yl]carbonyl]cyclohexane-1-carboxylic acid

LQK

LQK
Name:	(1~{S},2~{R})-2-[[(1~{S})-1-[[1,3-bis(oxidanylidene)isoindol-2-yl]methyl]-5-(2-hydroxyethyloxy)-3,4-dihydro-1~{H}-isoquinolin-2-yl]carbonyl]cyclobutane-1-carboxamide
Formula:	C26 H27 N3 O6
SMILES:	NC(=O)[CH]1CC[CH]1C(=O)N2CCc3c(OCCO)cccc3[CH]2CN4C(=O)c5ccccc5C4=O
InChi:	InChI=1S/C26H27N3O6/c27-23(31)17-8-9-20(17)24(32)28-11-10-16-15(6-3-7-22(16)35-13-12-30)21(28)14-29-25(33)18-4-1-2-5-19(18)26(29)34/h1-7,17,20-21,30H,8-14H2,(H2,27,31)/t17-,20+,21+/m0/s1
Definition date:	2019-08-30
Last modified:	2020-05-29
Release date:	2020-06-03
Identifier:	(1~{S},2~{R})-2-[[(1~{S})-1-[[1,3-bis(oxidanylidene)isoindol-2-yl]methyl]-5-(2-hydroxyethyloxy)-3,4-dihydro-1~{H}-isoquinolin-2-yl]carbonyl]cyclobutane-1-carboxamide

K75

K75
Name:	(8~{R})-~{N}2-methyl-8-prop-1-ynyl-7,8-dihydro-3~{H}-imidazo[4,5-g]quinazoline-2,6-diamine
Formula:	C13 H14 N6
SMILES:	CNc1[nH]c2cc3N=C(N)N[CH](C#CC)c3cc2n1
InChi:	InChI=1S/C13H14N6/c1-3-4-8-7-5-10-11(19-13(15-2)18-10)6-9(7)17-12(14)16-8/h5-6,8H,1-2H3,(H3,14,16,17)(H2,15,18,19)/t8-/m1/s1
Definition date:	2019-05-01
Last modified:	2020-05-29
Release date:	2020-06-03
Identifier:	(8~{R})-~{N}2-methyl-8-prop-1-ynyl-7,8-dihydro-3~{H}-imidazo[4,5-g]quinazoline-2,6-diamine

K8H

K8H
Name:	(2~{R},3~{R},4~{S},5~{R})-2-(4-azanylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(1,8-diazaspiro[4.5]decan-1-ylmethyl)oxolane-3,4-diol
Formula:	C19 H28 N6 O3
SMILES:	Nc1ncnc2n(ccc12)[CH]3O[CH](CN4CCCC45CCNCC5)[CH](O)[CH]3O
InChi:	InChI=1S/C19H28N6O3/c20-16-12-2-9-25(17(12)23-11-22-16)18-15(27)14(26)13(28-18)10-24-8-1-3-19(24)4-6-21-7-5-19/h2,9,11,13-15,18,21,26-27H,1,3-8,10H2,(H2,20,22,23)/t13-,14-,15-,18-/m1/s1
Definition date:	2019-05-02
Last modified:	2020-05-29
Release date:	2020-06-03
Identifier:	(2~{R},3~{R},4~{S},5~{R})-2-(4-azanylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(1,8-diazaspiro[4.5]decan-1-ylmethyl)oxolane-3,4-diol

O3H

O3H
Name:	2-[2-(4-pyridin-2-ylpiperazin-1-yl)ethylsulfanyl]-3~{H}-quinazolin-4-one
Formula:	C19 H21 N5 O S
SMILES:	O=C1NC(=Nc2ccccc12)SCCN3CCN(CC3)c4ccccn4
InChi:	InChI=1S/C19H21N5OS/c25-18-15-5-1-2-6-16(15)21-19(22-18)26-14-13-23-9-11-24(12-10-23)17-7-3-4-8-20-17/h1-8H,9-14H2,(H,21,22,25)
Definition date:	2020-01-22
Last modified:	2020-05-29
Release date:	2020-06-03
Identifier:	2-[2-(4-pyridin-2-ylpiperazin-1-yl)ethylsulfanyl]-3~{H}-quinazolin-4-one

O42

O42
Name:	4-[4-(phenylcarbonyl)piperazin-1-yl]carbonylbenzenesulfonamide
Formula:	C18 H19 N3 O4 S
SMILES:	N[S](=O)(=O)c1ccc(cc1)C(=O)N2CCN(CC2)C(=O)c3ccccc3
InChi:	InChI=1S/C18H19N3O4S/c19-26(24,25)16-8-6-15(7-9-16)18(23)21-12-10-20(11-13-21)17(22)14-4-2-1-3-5-14/h1-9H,10-13H2,(H2,19,24,25)
Definition date:	2020-01-28
Last modified:	2020-05-29
Release date:	2020-06-03
Identifier:	4-[4-(phenylcarbonyl)piperazin-1-yl]carbonylbenzenesulfonamide

F0C

F0C
Name:	1-[(4-methoxyphenyl)methyl]-3,4,5,6,7,8-hexahydroisoquinoline
Formula:	C17 H21 N O
SMILES:	COc1ccc(CC2=NCCC3=C2CCCC3)cc1
InChi:	InChI=1S/C17H21NO/c1-19-15-8-6-13(7-9-15)12-17-16-5-3-2-4-14(16)10-11-18-17/h6-9H,2-5,10-12H2,1H3
Definition date:	2020-03-02
Last modified:	2020-05-29
Release date:	2020-06-03
Identifier:	1-[(4-methoxyphenyl)methyl]-3,4,5,6,7,8-hexahydroisoquinoline

OUB

OUB
Name:	(S)-1-(2'-Amino-2'-carboxyethyl)furo[3,4-d]pyrimidin-2,4-dione
Formula:	C9 H9 N3 O5
SMILES:	N[CH](CN1C(=O)NC(=O)c2cocc12)C(O)=O
InChi:	InChI=1S/C9H9N3O5/c10-5(8(14)15)1-12-6-3-17-2-4(6)7(13)11-9(12)16/h2-3,5H,1,10H2,(H,14,15)(H,11,13,16)/t5-/m0/s1
Definition date:	2020-04-06
Last modified:	2020-05-29
Release date:	2020-06-03
Identifier:	(2~{S})-2-azanyl-3-[2,4-bis(oxidanylidene)furo[3,4-d]pyrimidin-1-yl]propanoic acid

CMP

CMP
Name:	ADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE
Formula:	C10 H12 N5 O6 P
SMILES:	O=P3(OCC4OC(n1c2ncnc(N)c2nc1)C(O)C4O3)O
InChi:	InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
Synonyms:	CYCLIC AMP
Definition date:	1999-07-08
Last modified:	2020-05-28
Identifier:	(2R,4aR,6R,7R,7aS)-6-(6-amino-9H-purin-9-yl)tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine-2,7-diol 2-oxide

S6P

S6P
Name:	D-SORBITOL-6-PHOSPHATE
Formula:	C6 H15 O9 P
SMILES:	O=P(O)(O)OCC(O)C(O)C(O)C(O)CO
InChi:	InChI=1S/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1
Synonyms:	1-O-PHOSPHONO-D-GLUCITOL
Definition date:	2004-10-28
Last modified:	2020-05-27
Identifier:	6-O-phosphono-D-glucitol

PSC

PSC
Name:	(7R,17E,20E)-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSA-17,20-DIEN-1-AMINIUM 4-OXIDE
Formula:	C42 H81 N O8 P
SMILES:	O=C(OCC(OC(=O)CCCCCCCC=C/C/C=C/CCCCC)COP(=O)(OCC[N+](C)(C)C)O)CCCCCCCCCCCCCCC
InChi:	InChI=1S/C42H80NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h14,16,20-21,40H,6-13,15,17-19,22-39H2,1-5H3/p+1/b16-14+,21-20-/t40-/m1/s1
Synonyms:	PHOSPHATIDYLCHOLINE
Definition date:	2003-12-02
Last modified:	2020-05-27
Identifier:	(4S,7R,17Z,20E)-7-[(hexadecanoyloxy)methyl]-4-hydroxy-N,N,N-trimethyl-9-oxo-3,5,8-trioxa-4-phosphahexacosa-17,20-dien-1-aminium 4-oxide

SNL

SNL
Name:	SPIRONOLACTONE
Formula:	C24 H32 O4 S
SMILES:	O=C5OC4(C3(C(C2C(SC(=O)C)CC1=CC(=O)CCC1(C)C2CC3)CC4)C)CC5
InChi:	InChI=1S/C24H32O4S/c1-14(25)29-19-13-15-12-16(26)4-8-22(15,2)17-5-9-23(3)18(21(17)19)6-10-24(23)11-7-20(27)28-24/h12,17-19,21H,4-11,13H2,1-3H3/t17-,18-,19+,21+,22-,23-,24+/m0/s1
Synonyms:	17-HYDROXY-7ALPHA-MERCAPTO-3-OXO-17ALPHA-PREGN-4-ENE-21- CARBOXYLIC ACID
Definition date:	2005-07-18
Last modified:	2020-05-27
Identifier:	S-[(7R,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3,5'-dioxo-1,2,3,4',5',6,7,8,9,10,11,12,13,14,15,16-hexadecahydro-3'H-spiro[cyclopenta[a]phenanthrene-17,2'-furan]-7-yl] ethanethioate

SCM

SCM
Name:	SPECTINOMYCIN
Formula:	C14 H24 N2 O7
SMILES:	O=C1C2(OC3C(NC)C(O)C(NC)C(O)C3OC2OC(C1)C)O
InChi:	InChI=1S/C14H24N2O7/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14/h5,7-13,15-16,18-20H,4H2,1-3H3/t5-,7-,8+,9+,10+,11-,12-,13+,14+/m1/s1
Synonyms:	ACTINOSPECTACIN
Definition date:	2000-08-25
Last modified:	2020-05-27
Identifier:	(2R,4aR,5aR,6S,7S,8R,9S,9aR,10aS)-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)decahydro-4H-pyrano[2,3-b][1,4]benzodioxin-4-one

QRP

QRP
Name:	(3S,8aS)-3-(1H-indol-3-ylmethyl)hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
Formula:	C16 H17 N3 O2
SMILES:	O=C1N4C(C(=O)NC1Cc3c2ccccc2nc3)CCC4
InChi:	InChI=1S/C16H17N3O2/c20-15-14-6-3-7-19(14)16(21)13(18-15)8-10-9-17-12-5-2-1-4-11(10)12/h1-2,4-5,9,13-14,17H,3,6-8H2,(H,18,20)/t13-,14-/m0/s1
Synonyms:	Brevianamide F
Definition date:	2010-07-27
Last modified:	2020-05-27
Identifier:	(3S,8aS)-3-(1H-indol-3-ylmethyl)hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

R6C

R6C
Name:	(2R)-2-{[6-(BENZYLOXY)-9-ISOPROPYL-9H-PURIN-2-YL]AMINO}BUTAN-1-OL
Formula:	C19 H25 N5 O2
SMILES:	n2c1c(ncn1C(C)C)c(nc2NC(CC)CO)OCc3ccccc3
InChi:	InChI=1S/C19H25N5O2/c1-4-15(10-25)21-19-22-17-16(20-12-24(17)13(2)3)18(23-19)26-11-14-8-6-5-7-9-14/h5-9,12-13,15,25H,4,10-11H2,1-3H3,(H,21,22,23)/t15-/m1/s1
Synonyms:	O6-(R)-ROSCOVITINE
Definition date:	2005-01-07
Last modified:	2020-05-27
Identifier:	(2R)-2-{[6-(benzyloxy)-9-(1-methylethyl)-9H-purin-2-yl]amino}butan-1-ol

SSE

SSE
Name:	1,4-DIDEOXY-1,4-[[2S,3S)-2,4-DIHYDROXY-3-(SULFOXY)BUTYL]EPISELENONIUMYLIDENE]-D-ARABINITOL INNER SALT
Formula:	C9 H18 O9 S Se
SMILES:	[O-]S([O-])([O-])OC(CO)C(O)C[Se+]1C(CO)C(O)C(O)C1
InChi:	InChI=1S/C9H20O9SSe/c10-1-7(18-19(15,16)17)5(12)3-20-4-6(13)9(14)8(20)2-11/h5-14H,1-4H2,(H2-,15,16,17)/p-2/t5-,6-,7-,8-,9+,20-/m1/s1
Synonyms:	SELENO-SALACINOL
Definition date:	2004-06-22
Last modified:	2020-05-27
Identifier:	({[(1R,2S)-3-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)tetrahydroselenophenium-1-yl]-2-hydroxy-1-(hydroxymethyl)propyl]oxy}-lambda~4~-sulfanetriyl)trioxidanide (non-preferred name)

AZU

AZU
Name:	2,2-dimethylpropyl 2-[[3,5-bis(oxidanylidene)-2~{H}-1,2,4-triazin-6-yl]sulfanyl]ethanoate
Formula:	C10 H15 N3 O4 S
SMILES:	CC(C)(C)COC(=O)CSC1=NNC(=O)NC1=O
InChi:	InChI=1S/C10H15N3O4S/c1-10(2,3)5-17-6(14)4-18-8-7(15)11-9(16)13-12-8/h4-5H2,1-3H3,(H2,11,13,15,16)
Definition date:	2015-11-11
Last modified:	2020-05-27
Release date:	2016-04-20
Identifier:	2,2-dimethylpropyl 2-[[3,5-bis(oxidanylidene)-2~{H}-1,2,4-triazin-6-yl]sulfanyl]ethanoate

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245663

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