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TBQ

TBQ
Name:	(3~{R})-1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol
Formula:	C16 H22 Cl N3 O
SMILES:	CC(C)(C)[C](O)(CCc1ccc(Cl)cc1)Cn2cncn2
InChi:	InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3/t16-/m0/s1
Synonyms:	(R)-tebuconazole
Definition date:	2015-10-20
Last modified:	2021-03-01
Release date:	2016-02-10
Identifier:	(3~{R})-1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol

IPY

IPY
Name:	IMIDAZOLE-PYRROLE POLYAMIDE
Formula:	C31 H42 N11 O5
SMILES:	O=C(Nc3cc(C(=O)Nc2cc(C(=O)Nc1cc(C(=O)NCCC(=O)NCCC[NH+](C)C)n(c1)C)n(c2)C)n(c3)C)c4nccn4C
InChi:	InChI=1S/C31H41N11O5/c1-38(2)12-7-9-32-26(43)8-10-34-28(44)23-14-20(17-40(23)4)35-29(45)24-15-21(18-41(24)5)36-30(46)25-16-22(19-42(25)6)37-31(47)27-33-11-13-39(27)3/h11,13-19H,7-10,12H2,1-6H3,(H,32,43)(H,34,44)(H,35,45)(H,36,46)(H,37,47)/p+1
Synonyms:	IMIDAZOLE-PYRROLE-PYRROLE-PYRROLE-BETA ALANINE-DIMETHYLAMINO PROPYLAMIDE
Definition date:	1999-07-08
Last modified:	2021-03-01
Identifier:	N,N-dimethyl-3-({N-[(1-methyl-4-{[(1-methyl-4-{[(1-methyl-4-{[(1-methyl-1H-imidazol-2-yl)carbonyl]amino}-1H-pyrrol-2-yl)carbonyl]amino}-1H-pyrrol-2-yl)carbonyl]amino}-1H-pyrrol-2-yl)carbonyl]-beta-alanyl}amino)propan-1-aminium

IQB

IQB
Name:	N-[2-(4-BROMOCINNAMYLAMINO)ETHYL]-5-ISOQUINOLINE SULFONAMIDE
Formula:	C20 H20 Br N3 O2 S
SMILES:	Brc1ccc(cc1)C=CCNCCNS(=O)(=O)c2cccc3c2ccnc3
InChi:	InChI=1S/C20H20BrN3O2S/c21-18-8-6-16(7-9-18)3-2-11-22-13-14-24-27(25,26)20-5-1-4-17-15-23-12-10-19(17)20/h1-10,12,15,22,24H,11,13-14H2/b3-2+
Synonyms:	H-89
Definition date:	1999-07-08
Last modified:	2021-03-01
Identifier:	N-(2-{[(2E)-3-(4-bromophenyl)prop-2-en-1-yl]amino}ethyl)isoquinoline-5-sulfonamide

VDM

VDM
Name:	(1S,2S,3R,6S)-4-(HYDROXYMETHYL)-6-{[(1S,2S,3S,4R,5R)-2,3,4-TRIHYDROXY-5-(HYDROXYMETHYL)CYCLOHEXYL]AMINO}CYCLOHEX-4-ENE-1,2,3-TRIOL
Formula:	C14 H25 N O8
SMILES:	OC2C(NC1C=C(CO)C(O)C(O)C1O)CC(C(O)C2O)CO
InChi:	InChI=1S/C14H25NO8/c16-3-5-1-7(11(20)13(22)9(5)18)15-8-2-6(4-17)10(19)14(23)12(8)21/h1,6-23H,2-4H2/t6-,7+,8+,9-,10-,11+,12+,13+,14+/m1/s1
Synonyms:	VALIDOXYLAMINE
Definition date:	2007-01-25
Last modified:	2021-03-01
Identifier:	(1S,2S,3R,6S)-4-(hydroxymethyl)-6-{[(1S,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]amino}cyclohex-4-ene-1,2,3-triol

WPC

WPC
Name:	[29H,31H-phthalocyaninato(2-)-kappa~4~N~29~,N~30~,N~31~,N~32~]iron
Formula:	C32 H16 Fe N8
SMILES:	N1=C5c%12c(C=4N=C8c%11ccccc%11C7=NC%10=[N+]6C(=Nc3n(c1c2ccccc23)[Fe]6([N+]=45)N78)c9ccccc9%10)cccc%12
InChi:	InChI=1S/C32H16N8.Fe/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25
Synonyms:	Phthalocyanine containing Fe
Definition date:	2013-03-27
Last modified:	2021-03-01
Release date:	2014-01-29
Identifier:	[29H,31H-phthalocyaninato(2-)-kappa~4~N~29~,N~30~,N~31~,N~32~]iron(2+)

TCE

TCE
Name:	3,3',3''-phosphanetriyltripropanoic acid
Formula:	C9 H15 O6 P
SMILES:	O=C(O)CCP(CCC(=O)O)CCC(=O)O
InChi:	InChI=1S/C9H15O6P/c10-7(11)1-4-16(5-2-8(12)13)6-3-9(14)15/h1-6H2,(H,10,11)(H,12,13)(H,14,15)
Synonyms:	3-[bis(2-carboxyethyl)phosphanyl]propanoic acid
Definition date:	2009-01-12
Last modified:	2021-03-01
Identifier:	3,3',3''-phosphanetriyltripropanoic acid

TCF

TCF
Name:	3-(4-BROMOPHENYL)PROPANAMIDE
Formula:	C9 H10 Br N O
SMILES:	Brc1ccc(cc1)CCC(=O)N
InChi:	InChI=1S/C9H10BrNO/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5H,3,6H2,(H2,11,12)
Synonyms:	PARA-BROMO-CIS-2-PHENYLCYCLOPROPYL-1-AMINE
Definition date:	2010-03-31
Last modified:	2021-03-01
Identifier:	3-(4-bromophenyl)propanamide

Z0M

Z0M
Name:	N-[(5R,6R,7R,8S)-6,7-DIHYDROXY-5-(HYDROXYMETHYL)-2-(2-PHENYLETHYL)-5,6,7,8-TETRAHYDROIMIDAZO[1,2-A]PYRIDIN-8-YL]-3-SULFANYLPROPANAMIDE
Formula:	C19 H25 N3 O4 S
SMILES:	O=C(NC2c1nc(cn1C(C(O)C2O)CO)CCc3ccccc3)CCS
InChi:	InChI=1S/C19H25N3O4S/c23-11-14-17(25)18(26)16(21-15(24)8-9-27)19-20-13(10-22(14)19)7-6-12-4-2-1-3-5-12/h1-5,10,14,16-18,23,25-27H,6-9,11H2,(H,21,24)/t14-,16-,17-,18-/m1/s1
Synonyms:	GLCNACSTATIN F
Definition date:	2010-08-26
Last modified:	2021-03-01
Identifier:	N-[(5R,6R,7R,8S)-6,7-dihydroxy-5-(hydroxymethyl)-2-(2-phenylethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-8-yl]-3-sulfanylpropanamide

TCI

TCI
Name:	(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydro-6H-benzo[c]chromen-1-ol
Formula:	C21 H30 O2
SMILES:	CCCCCc1cc(O)c2[CH]3C=C(C)CC[CH]3C(C)(C)Oc2c1
InChi:	InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3/t16-,17-/m1/s1
Synonyms:	Tetrahydrocannabinol
Definition date:	2010-02-23
Last modified:	2021-03-01
Identifier:	(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]isochromen-1-ol

S4E

S4E
Name:	N-(2-(2-cyclopropylethoxy)pyrimidin-5-yl)-7-methoxy-6-(piperidin-4-ylmethoxy)quinazolin-4-amine
Formula:	C24 H30 N6 O3
SMILES:	COc1cc2ncnc(Nc3cnc(OCCC4CC4)nc3)c2cc1OCC5CCNCC5
InChi:	InChI=1S/C24H30N6O3/c1-31-21-11-20-19(10-22(21)33-14-17-4-7-25-8-5-17)23(29-15-28-20)30-18-12-26-24(27-13-18)32-9-6-16-2-3-16/h10-13,15-17,25H,2-9,14H2,1H3,(H,28,29,30)
Synonyms:	~{N}-[2-(2-cyclopropylethoxy)pyrimidin-5-yl]-7-methoxy-6-(piperidin-4-ylmethoxy)quinazolin-4-amine
Definition date:	2020-11-06
Last modified:	2021-03-01
Release date:	2021-03-03
Identifier:	~{N}-[2-(2-cyclopropylethoxy)pyrimidin-5-yl]-7-methoxy-6-(piperidin-4-ylmethoxy)quinazolin-4-amine

JZ5

JZ5
Name:	(NZ)-N-(thiophen-2-ylmethylidene)hydroxylamine
Formula:	C5 H5 N O S
SMILES:	ON=Cc1sccc1
InChi:	InChI=1S/C5H5NOS/c7-6-4-5-2-1-3-8-5/h1-4,7H/b6-4-
Synonyms:	(Z)-thiophene-2-carboxaldoxime
Definition date:	2009-06-16
Last modified:	2021-03-01
Identifier:	(NZ)-N-(thiophen-2-ylmethylidene)hydroxylamine

X6K

X6K
Name:	3-(4-MORPHOLIN-4-YLPYRIDO[3',2':4,5]FURO[3,2-D]PYRIMIDIN-2-YL)PHENOL
Formula:	C19 H16 N4 O3
SMILES:	n1c(nc3c4cccnc4oc3c1N2CCOCC2)c5cccc(O)c5
InChi:	InChI=1S/C19H16N4O3/c24-13-4-1-3-12(11-13)17-21-15-14-5-2-6-20-19(14)26-16(15)18(22-17)23-7-9-25-10-8-23/h1-6,11,24H,7-10H2
Synonyms:	PI-103
Definition date:	2010-02-17
Last modified:	2021-03-01
Identifier:	3-(4-morpholin-4-ylpyrido[3',2':4,5]furo[3,2-d]pyrimidin-2-yl)phenol

TCU

TCU
Name:	5-HEXYL-2-(2-METHYLPHENOXY)PHENOL
Formula:	C19 H24 O2
SMILES:	O(c1c(cccc1)C)c2ccc(cc2O)CCCCCC
InChi:	InChI=1S/C19H24O2/c1-3-4-5-6-10-16-12-13-19(17(20)14-16)21-18-11-8-7-9-15(18)2/h7-9,11-14,20H,3-6,10H2,1-2H3
Synonyms:	2-(O-TOLYLOXY)-5-HEXYLPHENOL
Definition date:	2010-01-10
Last modified:	2021-03-01
Identifier:	5-hexyl-2-(2-methylphenoxy)phenol

3XW

3XW
Name:	4-methyl-1-(1H-pyrazol-4-ylmethyl)-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indole-2-carbonitrile
Formula:	C28 H27 F3 N8 S
SMILES:	N#Cc2n(c1ccc(c(c1c2)C)CN5CCC(Nc3ncnc4sc(cc34)CC(F)(F)F)CC5)Cc6cnnc6
InChi:	InChI=1S/C28H27F3N8S/c1-17-19(2-3-25-23(17)8-21(11-32)39(25)14-18-12-35-36-13-18)15-38-6-4-20(5-7-38)37-26-24-9-22(10-28(29,30)31)40-27(24)34-16-33-26/h2-3,8-9,12-13,16,20H,4-7,10,14-15H2,1H3,(H,35,36)(H,33,34,37)
Synonyms:	MI-503
Definition date:	2014-12-08
Last modified:	2021-03-01
Release date:	2015-04-15
Identifier:	4-methyl-1-(1H-pyrazol-4-ylmethyl)-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indole-2-carbonitrile

XMP

XMP
Name:	XANTHOSINE-5'-MONOPHOSPHATE
Formula:	C10 H14 N4 O9 P
SMILES:	O=C3Nc1c([nH+]cn1C2OC(C(O)C2O)COP(=O)(O)O)C(=O)N3
InChi:	InChI=1S/C10H13N4O9P/c15-5-3(1-22-24(19,20)21)23-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H2,19,20,21)(H2,12,13,17,18)/p+1/t3-,5-,6-,9-/m1/s1
Synonyms:	5-MONOPHOSPHATE-9-BETA-D-RIBOFURANOSYL XANTHINE
Definition date:	1999-07-12
Last modified:	2021-03-01
Identifier:	5'-xanthylic acid

SKA

SKA
Name:	7,8-DICHLORO-1,2,3,4-TETRAHYDROISOQUINOLINE
Formula:	C9 H9 Cl2 N
SMILES:	Clc1c(Cl)ccc2c1CNCC2
InChi:	InChI=1S/C9H9Cl2N/c10-8-2-1-6-3-4-12-5-7(6)9(8)11/h1-2,12H,3-5H2
Synonyms:	SK&F 64139
Definition date:	2005-03-02
Last modified:	2021-03-01
Identifier:	7,8-dichloro-1,2,3,4-tetrahydroisoquinoline

VTG

VTG
Name:	(4-methylphenyl)methanol
Formula:	C8 H10 O
SMILES:	c1(ccc(cc1)C)CO
InChi:	InChI=1S/C8H10O/c1-7-2-4-8(6-9)5-3-7/h2-5,9H,6H2,1H3
Synonyms:	4-methylbenzyl alcohol
Definition date:	2020-09-11
Last modified:	2021-03-01
Release date:	2020-09-23
Identifier:	(4-methylphenyl)methanol

SKK

SKK
Name:	N-[2-({2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl}amino)-2-methylpropyl]-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
Formula:	C19 H25 N7 O2
SMILES:	N#CC3N(C(=O)CNC(C)(C)CNC(=O)c1cn2nc(cc2nc1)C)CCC3
InChi:	InChI=1S/C19H25N7O2/c1-13-7-16-21-9-14(11-26(16)24-13)18(28)22-12-19(2,3)23-10-17(27)25-6-4-5-15(25)8-20/h7,9,11,15,23H,4-6,10,12H2,1-3H3,(H,22,28)/t15-/m0/s1
Synonyms:	Anagliptin
Definition date:	2014-02-07
Last modified:	2021-03-01
Release date:	2015-07-15
Identifier:	N-[2-({2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl}amino)-2-methylpropyl]-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide

SKM

SKM
Name:	(3R,4S,5R)-3,4,5-TRIHYDROXYCYCLOHEX-1-ENE-1-CARBOXYLIC ACID
Formula:	C7 H10 O5
SMILES:	O=C(O)C1=CC(O)C(O)C(O)C1
InChi:	InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1
Synonyms:	SHIKIMATE
Definition date:	2004-08-16
Last modified:	2021-03-01
Identifier:	(3R,4S,5R)-3,4,5-trihydroxycyclohex-1-ene-1-carboxylic acid

SYN

SYN
Name:	ethenylbenzene
Formula:	C8 H8
SMILES:	C=Cc1ccccc1
InChi:	InChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2
Synonyms:	styrene
Definition date:	2012-10-15
Last modified:	2021-03-01
Release date:	2013-05-01
Identifier:	ethenylbenzene

ZOL

ZOL
Name:	ZOLEDRONIC ACID
Formula:	C5 H10 N2 O7 P2
SMILES:	O=P(O)(O)C(O)(Cn1ccnc1)P(=O)(O)O
InChi:	InChI=1S/C5H10N2O7P2/c8-5(15(9,10)11,16(12,13)14)3-7-2-1-6-4-7/h1-2,4,8H,3H2,(H2,9,10,11)(H2,12,13,14)
Synonyms:	(1-HYDROXY-2-IMIDAZOL-1-YLETHYLIDENE)DIPHOSPHONIC ACID
Definition date:	2005-06-06
Last modified:	2021-03-01
Identifier:	[1-hydroxy-2-(1H-imidazol-1-yl)ethane-1,1-diyl]bis(phosphonic acid)

ZON

ZON
Name:	1-(1,2-benzoxazol-3-yl)methanesulfonamide
Formula:	C8 H8 N2 O3 S
SMILES:	O=S(=O)(N)Cc2noc1ccccc12
InChi:	InChI=1S/C8H8N2O3S/c9-14(11,12)5-7-6-3-1-2-4-8(6)13-10-7/h1-4H,5H2,(H2,9,11,12)
Synonyms:	Zonisamide
Definition date:	2010-11-26
Last modified:	2021-03-01
Identifier:	1-(1,2-benzoxazol-3-yl)methanesulfonamide

VF1

VF1
Name:	(2R,3S,3aR,5aR,6R,11bR,11cS)-3a-methoxy-3,14-dimethyl-2-phenyl-2,3,3a,6,7,11c-hexahydro-1H-6,11b-(epiminoethano)-3,5a-methanonaphtho[2,1-g]indol-10-ol
Formula:	C28 H32 N2 O2
SMILES:	C2CN(C)C3Cc1ccc(O)cc1C24C36C=CC5(C4NC(C5(C6)C)c7ccccc7)OC
InChi:	InChI=1S/C28H32N2O2/c1-25-17-26-11-12-28(25,32-3)24(29-23(25)18-7-5-4-6-8-18)27(26)13-14-30(2)22(26)15-19-9-10-20(31)16-21(19)27/h4-12,16,22-24,29,31H,13-15,17H2,1-3H3/t22-,23-,24+,25+,26-,27+,28+/m1/s1
Synonyms:	BU72
Definition date:	2020-08-05
Last modified:	2021-03-01
Release date:	2021-02-10
Identifier:	(2R,3S,3aR,5aR,6R,11bR,11cS)-3a-methoxy-3,14-dimethyl-2-phenyl-2,3,3a,6,7,11c-hexahydro-1H-6,11b-(epiminoethano)-3,5a-methanonaphtho[2,1-g]indol-10-ol

WA1

WA1
Name:	1-phenyl-3-(1,2,3-thiadiazol-5-yl)urea
Formula:	C9 H8 N4 O S
SMILES:	O=C(Nc1ccccc1)Nc2snnc2
InChi:	InChI=1S/C9H8N4OS/c14-9(12-8-6-10-13-15-8)11-7-4-2-1-3-5-7/h1-6H,(H2,11,12,14)
Synonyms:	THIDIAZURON
Definition date:	2011-07-29
Last modified:	2021-03-01
Identifier:	1-phenyl-3-(1,2,3-thiadiazol-5-yl)urea

SL0

SL0
Name:	5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl 3,4-di-O-acetyl-6-deoxy-alpha-L-mannopyranoside
Formula:	C25 H24 O12
SMILES:	O=C2C(OC1OC(C(OC(=O)C)C(OC(=O)C)C1O)C)=C(Oc3cc(O)cc(O)c23)c4ccc(O)cc4
InChi:	InChI=1S/C25H24O12/c1-10-21(34-11(2)26)24(35-12(3)27)20(32)25(33-10)37-23-19(31)18-16(30)8-15(29)9-17(18)36-22(23)13-4-6-14(28)7-5-13/h4-10,20-21,24-25,28-30,32H,1-3H3/t10-,20+,21-,24-,25-/m0/s1
Synonyms:	SL 0101-1
Definition date:	2011-11-16
Last modified:	2021-03-01
Release date:	2012-08-31
Identifier:	5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl 3,4-di-O-acetyl-6-deoxy-alpha-L-mannopyranoside

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