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VH2

VH2
Name:	N-[5-[(4-BROMOPHENYL)METHYL]-4-HYDROXY-1,3-THIAZOL-2-YL]NAPHTHALENE-1-SULFONAMIDE
Formula:	C20 H15 Br N2 O3 S2
SMILES:	Oc1nc(N[S](=O)(=O)c2cccc3ccccc23)sc1Cc4ccc(Br)cc4
InChi:	InChI=1S/C20H15BrN2O3S2/c21-15-10-8-13(9-11-15)12-17-19(24)22-20(27-17)23-28(25,26)18-7-3-5-14-4-1-2-6-16(14)18/h1-11,24H,12H2,(H,22,23)
Synonyms:	PITSTOP 2
Definition date:	2010-11-25
Last modified:	2021-03-01
Identifier:	N-[5-[(4-bromophenyl)methyl]-4-hydroxy-1,3-thiazol-2-yl]naphthalene-1-sulfonamide

P9H

P9H
Name:	(2~{S})-2-azanyl-5-[[(2~{R})-1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-3-[(1~{R})-3-oxidanylidene-1-phenyl-propyl]sulfanyl-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid
Formula:	C19 H25 N3 O7 S
SMILES:	N[CH](CCC(=O)N[CH](CS[CH](CC=O)c1ccccc1)C(=O)NCC(O)=O)C(O)=O
InChi:	InChI=1S/C19H25N3O7S/c20-13(19(28)29)6-7-16(24)22-14(18(27)21-10-17(25)26)11-30-15(8-9-23)12-4-2-1-3-5-12/h1-5,9,13-15H,6-8,10-11,20H2,(H,21,27)(H,22,24)(H,25,26)(H,28,29)/t13-,14-,15+/m0/s1
Synonyms:	Glutathionyl-cinnamaldehyde
Definition date:	2020-04-19
Last modified:	2021-03-01
Release date:	2020-08-26
Identifier:	(2~{S})-2-azanyl-5-[[(2~{R})-1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-3-[(1~{R})-3-oxidanylidene-1-phenyl-propyl]sulfanyl-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid

OFE

OFE
Name:	Iron(II) oxide
Formula:	Fe O
SMILES:	[Fe]=O
InChi:	InChI=1S/Fe.O
Synonyms:	ferrous oxide
Definition date:	2011-05-20
Last modified:	2021-03-01
Identifier:	oxoiron

ZK9

ZK9
Name:	[3-AMINOMETHYLPHENYL-OXY-]-[BENZAMIDIN-3-YLOXY]-3,5-DIFLUORO-4-METHYL-PYRIDINE
Formula:	C20 H20 F2 N4 O2
SMILES:	Fc3c(Oc1cc(C(=[NH2+])N)ccc1)nc(Oc2cccc(c2)C[NH3+])c(F)c3C
InChi:	InChI=1S/C20H18F2N4O2/c1-11-16(21)19(27-14-6-2-4-12(8-14)10-23)26-20(17(11)22)28-15-7-3-5-13(9-15)18(24)25/h2-9H,10,23H2,1H3,(H3,24,25)/p+2
Synonyms:	ZK-806299
Definition date:	1999-08-24
Last modified:	2021-03-01
Identifier:	{amino[3-({6-[3-(ammoniomethyl)phenoxy]-3,5-difluoro-4-methylpyridin-2-yl}oxy)phenyl]methylidene}ammonium

NLP

NLP
Name:	(1-AMINO-PENTYL)-PHOSPHONIC ACID
Formula:	C5 H14 N O3 P
SMILES:	O=P(O)(O)C(N)CCCC
InChi:	InChI=1S/C5H14NO3P/c1-2-3-4-5(6)10(7,8)9/h5H,2-4,6H2,1H3,(H2,7,8,9)/t5-/m1/s1
Synonyms:	NORLEUCINE PHOSPHONATE
Definition date:	1999-07-28
Last modified:	2021-03-01
Identifier:	[(1R)-1-aminopentyl]phosphonic acid

MSL

MSL
Name:	(2S)-2-AMINO-4-(METHYLSULFONIMIDOYL)BUTANOIC ACID
Formula:	C5 H12 N2 O3 S
SMILES:	O=S(=N)(C)CCC(C(=O)O)N
InChi:	InChI=1S/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)/t4-,11-/m0/s1
Synonyms:	METHIONINE SULFOXIMINE
Definition date:	2005-09-27
Last modified:	2021-03-01
Identifier:	(2S)-2-amino-4-(S-methylsulfonimidoyl)butanoic acid

ROF

ROF
Name:	3-(CYCLOPROPYLMETHOXY)-N-(3,5-DICHLOROPYRIDIN-4-YL)-4-(DIFLUOROMETHOXY)BENZAMIDE
Formula:	C17 H14 Cl2 F2 N2 O3
SMILES:	Clc3c(NC(=O)c2ccc(OC(F)F)c(OCC1CC1)c2)c(Cl)cnc3
InChi:	InChI=1S/C17H14Cl2F2N2O3/c18-11-6-22-7-12(19)15(11)23-16(24)10-3-4-13(26-17(20)21)14(5-10)25-8-9-1-2-9/h3-7,9,17H,1-2,8H2,(H,22,23,24)
Synonyms:	ROFLUMILAST
Definition date:	2004-11-16
Last modified:	2021-03-01
Identifier:	3-(cyclopropylmethoxy)-N-(3,5-dichloropyridin-4-yl)-4-(difluoromethoxy)benzamide

NLX

NLX
Name:	(5A,17R)-4,5-EPOXY-3,14-DIHYDROXY-17-METHYL-6-OXO-17-(2-PROPENYL)-MORPHINANIUM
Formula:	C20 H24 N O4
SMILES:	O=C5C3Oc1c2c(ccc1O)CC4C(O)(C23CC[N+]4(C)C/C=C)CC5
InChi:	InChI=1S/C20H23NO4/c1-3-9-21(2)10-8-19-16-12-4-5-13(22)17(16)25-18(19)14(23)6-7-20(19,24)15(21)11-12/h3-5,15,18,24H,1,6-11H2,2H3/p+1/t15-,18+,19+,20-,21-/m1/s1
Synonyms:	N-METHYLNALOXONIUM
Definition date:	2002-10-24
Last modified:	2021-03-01
Identifier:	(5alpha,17S)-3,14-dihydroxy-17-methyl-6-oxo-17-(prop-2-en-1-yl)-4,5-epoxymorphinan-17-ium

XSP

XSP
Name:	(2R)-3-oxo-2-(phosphonooxy)propanoic acid
Formula:	C3 H5 O7 P
SMILES:	O=P(OC(C=O)C(=O)O)(O)O
InChi:	InChI=1S/C3H5O7P/c4-1-2(3(5)6)10-11(7,8)9/h1-2H,(H,5,6)(H2,7,8,9)/t2-/m1/s1
Synonyms:	D-tartronate semialdehyde 2-phosphate
Definition date:	2012-07-30
Last modified:	2021-03-01
Identifier:	(2R)-3-oxo-2-(phosphonooxy)propanoic acid

NM1

NM1
Name:	3-(7-BENZYL-4,5-DIHYDROXY-1,1-DIOXO-3,6-BIS-PHENOXYMETHYL-1L6-[1,2,7]THIADIAZEPAN-2-YLMETHYL)-N-METHYL-BENZAMIDE
Formula:	C34 H37 N3 O7 S
SMILES:	O=S2(=O)N(C(C(O)C(O)C(N2Cc1cc(C(=O)NC)ccc1)COc3ccccc3)COc4ccccc4)Cc5ccccc5
InChi:	InChI=1S/C34H37N3O7S/c1-35-34(40)27-15-11-14-26(20-27)22-37-31(24-44-29-18-9-4-10-19-29)33(39)32(38)30(23-43-28-16-7-3-8-17-28)36(45(37,41)42)21-25-12-5-2-6-13-25/h2-20,30-33,38-39H,21-24H2,1H3,(H,35,40)/t30-,31-,32+,33+/m1/s1
Synonyms:	AHA047
Definition date:	2000-10-30
Last modified:	2021-03-01
Identifier:	3-{[(3R,4S,5S,6R)-7-benzyl-4,5-dihydroxy-1,1-dioxido-3,6-bis(phenoxymethyl)-1,2,7-thiadiazepan-2-yl]methyl}-N-methylbenzamide

POH

POH
Name:	(1Z,4Z,9Z,15Z)-5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin
Formula:	C44 H38 N8
SMILES:	n5c6c(c1nc(cc1)c(c2cc[n+](cc2)C)c3nc(C=C3)c(c4cc[n+](cc4)C)c8ccc(c(c5C=C6)c7cc[n+](cc7)C)n8)c9cc[n+](cc9)C
InChi:	InChI=1S/C44H37N8/c1-49-21-13-29(14-22-49)41-33-5-7-35(45-33)42(30-15-23-50(2)24-16-30)37-9-11-39(47-37)44(32-19-27-52(4)28-20-32)40-12-10-38(48-40)43(36-8-6-34(41)46-36)31-17-25-51(3)26-18-31/h5-28H,1-4H3,(H,45,46,47,48)/q+3/p+1/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-
Synonyms:	TMPyP4
Definition date:	2005-07-15
Last modified:	2021-03-01
Identifier:	4,4',4'',4'''-porphyrin-5,10,15,20-tetrayltetrakis(1-methylpyridinium)

TBH

TBH
Name:	5-(2-{2-[(TERT-BUTOXY-HYDROXY-METHYL)-AMINO]-1-HYDROXY-3-PHENYL-PROPYLAMINO}-3-HYDROXY-3-PENTYLAMINO-PROPYL)-2-CARBOXYMETHOXY-BENZOIC ACID
Formula:	C31 H47 N3 O9
SMILES:	O=C(O)c1cc(ccc1OCC(=O)O)CC(NC(O)C(NC(O)OC(C)(C)C)Cc2ccccc2)C(O)NCCCCC
InChi:	InChI=1S/C31H47N3O9/c1-5-6-10-15-32-27(37)23(18-21-13-14-25(42-19-26(35)36)22(16-21)29(39)40)33-28(38)24(17-20-11-8-7-9-12-20)34-30(41)43-31(2,3)4/h7-9,11-14,16,23-24,27-28,30,32-34,37-38,41H,5-6,10,15,17-19H2,1-4H3,(H,35,36)(H,39,40)/t23-,24-,27+,28-,30-/m0/s1
Synonyms:	PNU177836
Definition date:	2001-06-26
Last modified:	2021-03-01
Identifier:	5-[(2S,3R)-2-{[(1S,2S)-2-{[(S)-tert-butoxy(hydroxy)methyl]amino}-1-hydroxy-3-phenylpropyl]amino}-3-hydroxy-3-(pentylamino)propyl]-2-(carboxymethoxy)benzoic acid

ROS

ROS
Name:	N,N'-TETRAMETHYL-ROSAMINE
Formula:	C23 H23 N2 O
SMILES:	O2c1cc(ccc1C(=C3C2=CC(=[N+](/C)C)C=C3)c4ccccc4)N(C)C
InChi:	InChI=1S/C23H23N2O/c1-24(2)17-10-12-19-21(14-17)26-22-15-18(25(3)4)11-13-20(22)23(19)16-8-6-5-7-9-16/h5-15H,1-4H3/q+1
Synonyms:	(6-DIMETHYLAMINO-9-PHENYL-XANTHEN-3-YLIDENE)-DIMETHYL-AMMONIUM
Definition date:	2000-05-22
Last modified:	2021-03-01
Identifier:	N-[6-(dimethylamino)-9-phenyl-3H-xanthen-3-ylidene]-N-methylmethanaminium

PA0

PA0
Name:	Phenylarsine oxide
Formula:	C6 H5 As O
SMILES:	O=[As]c1ccccc1
InChi:	InChI=1S/C6H5AsO/c8-7-6-4-2-1-3-5-6/h1-5H
Synonyms:	oxo(phenyl)arsane
Definition date:	2008-08-13
Last modified:	2021-03-01
Identifier:	oxo(phenyl)arsane

TBL

TBL
Name:	N-[(4-methoxyphenyl)sulfonyl]-D-alanine
Formula:	C10 H13 N O5 S
SMILES:	O=C(O)C(NS(=O)(=O)c1ccc(OC)cc1)C
InChi:	InChI=1S/C10H13NO5S/c1-7(10(12)13)11-17(14,15)9-5-3-8(16-2)4-6-9/h3-7,11H,1-2H3,(H,12,13)/t7-/m1/s1
Synonyms:	(R)-2-(4-methoxyphenylsulfonamido)propanoic acid
Definition date:	2008-09-18
Last modified:	2021-03-01
Identifier:	N-[(4-methoxyphenyl)sulfonyl]-D-alanine

MSZ

MSZ
Name:	(2S)-(4-chlorophenyl)[3-(trifluoromethyl)phenoxy]ethanoic acid
Formula:	C15 H10 Cl F3 O3
SMILES:	Clc1ccc(cc1)C(Oc2cc(ccc2)C(F)(F)F)C(=O)O
InChi:	InChI=1S/C15H10ClF3O3/c16-11-6-4-9(5-7-11)13(14(20)21)22-12-3-1-2-10(8-12)15(17,18)19/h1-8,13H,(H,20,21)/t13-/m0/s1
Synonyms:	Metaglidasen (S enantiomer)
Definition date:	2014-04-09
Last modified:	2021-03-01
Release date:	2015-02-11
Identifier:	(2S)-(4-chlorophenyl)[3-(trifluoromethyl)phenoxy]ethanoic acid

MT1

MT1
Name:	N-(4-{[(2,4-DIAMINOPTERIDIN-1-IUM-6-YL)METHYL](METHYL)AMINO}BENZOYL)-L-GLUTAMIC ACID
Formula:	C20 H23 N8 O5
SMILES:	O=C(O)C(NC(=O)c1ccc(cc1)N(C)Cc2nc3c(nc2)[nH+]c(nc3N)N)CCC(=O)O
InChi:	InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/p+1/t13-/m0/s1
Synonyms:	METHOTREXATE PROTONATED AT N1
Definition date:	2006-10-25
Last modified:	2021-03-01
Identifier:	N-[(4-{[(2,4-diaminopteridin-1-ium-6-yl)methyl](methyl)amino}phenyl)carbonyl]-L-glutamic acid

XT1

XT1
Name:	(2R)-3-[(2S,5R,6R,8S)-8-{(1R,2E)-3-[(2R,4a'R,5R,6'S,8'R,8a'S)-6'-{(1S,3S)-3-[(2S,3R,6R,11R)-3,11-dimethyl-1,7-dioxaspiro[5.5]undec-2-yl]-1-hydroxybutyl}-8'-hydroxy-7'-methylideneoctahydro-3H,3'H-spiro[furan-2,2'-pyrano[3,2-b]pyran]-5-yl]-1-methylprop-2-en-1-yl}-5-hydroxy-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]-2-hydroxy-2-methylpropanoic acid
Formula:	C45 H70 O13
SMILES:	O=C(O)C(O)(C)CC7OC1(OC(CC(=C1)C)C(/C=C/C6OC2(OC3C(O)C(=C)C(OC3CC2)C(O)CC(C)C5OC4(OCCCC4C)CCC5C)CC6)C)C(O)CC7
InChi:	InChI=1S/C45H70O13/c1-25-21-35(56-45(23-25)36(47)13-12-32(55-45)24-42(7,51)41(49)50)26(2)10-11-31-15-17-43(54-31)18-16-34-40(57-43)37(48)30(6)39(53-34)33(46)22-28(4)38-27(3)14-19-44(58-38)29(5)9-8-20-52-44/h10-11,23,26-29,31-40,46-48,51H,6,8-9,12-22,24H2,1-5,7H3,(H,49,50)/b11-10+/t26-,27-,28+,29-,31+,32+,33+,34-,35+,36-,37-,38+,39+,40-,42-,43-,44-,45-/m1/s1
Synonyms:	DINOPHYSISTOXIN-1
Definition date:	2009-10-22
Last modified:	2021-03-01
Identifier:	(2R)-3-[(2S,5R,6R,8S)-8-{(2R,3E)-4-[(2R,4a'R,5R,6'S,8'R,8a'S)-6'-{(1S,3S)-3-[(2S,3R,6R,11R)-3,11-dimethyl-1,7-dioxaspiro[5.5]undec-2-yl]-1-hydroxybutyl}-8'-hydroxy-7'-methylideneoctahydro-3H,3'H-spiro[furan-2,2'-pyrano[3,2-b]pyran]-5-yl]but-3-en-2-yl}-5-hydroxy-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]-2-hydroxy-2-methylpropanoic acid

W54

W54
Name:	5-(5-(2,6-DICHLORO-4-(4,5-DIHYDRO-2-OXAZOLY)PHENOXY)PENTYL)-3-METHYL ISOXAZOLE
Formula:	C18 H20 Cl2 N2 O3
SMILES:	Clc3c(OCCCCCc1onc(c1)C)c(Cl)cc(C2=NCCO2)c3
InChi:	InChI=1S/C18H20Cl2N2O3/c1-12-9-14(25-22-12)5-3-2-4-7-23-17-15(19)10-13(11-16(17)20)18-21-6-8-24-18/h9-11H,2-8H2,1H3
Synonyms:	WIN54954
Definition date:	1999-07-08
Last modified:	2021-03-01
Identifier:	5-{5-[2,6-dichloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl}-3-methylisoxazole

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

TBR

TBR
Name:	HEXATANTALUM DODECABROMIDE
Formula:	Br12 Ta6
SMILES:	Br\|1[Ta]\|2\|3\|4\|5\|Br[Ta]\|6\|7\|89%10\|2\|Br[Ta]\|%11\|%12\|%13\|%14\|1\|3\|6Br\|[Ta]\|%15\|%16\|%17\|7\|%11(Br\|[Ta]\|%18\|4\|%12\|%15(Br\|%13)(Br\|%14)\|Br[Ta]\|5\|8\|%16\|%18(\|Br9)(Br)Br\|%17)\|Br%10
InChi:	InChI=1S/12BrH.6Ta/h12*1H
Synonyms:	DODECABROMOHEXATANTALUM
Definition date:	1999-11-12
Last modified:	2021-03-01

PA6

PA6
Name:	(R)-2-(FORMYLOXY)-3-(PHOSPHONOOXY)PROPYL PENTANOATE
Formula:	C9 H17 O8 P
SMILES:	O=P(O)(OCC(OC=O)COC(=O)CCCC)O
InChi:	InChI=1S/C9H17O8P/c1-2-3-4-9(11)15-5-8(16-7-10)6-17-18(12,13)14/h7-8H,2-6H2,1H3,(H2,12,13,14)/t8-/m1/s1
Synonyms:	PHOSPHATIDIC ACID
Definition date:	2006-11-07
Last modified:	2021-03-01
Identifier:	(2R)-2-(formyloxy)-3-(phosphonooxy)propyl pentanoate

W56

W56
Name:	5-(5-(4-(5-HYDRO-4-METHYL-2-OXAZOLYL)PHENOXY)PENTYL)-3-METHYL ISOXAZOLE
Formula:	C19 H24 N2 O3
SMILES:	N1=C(OCC1C)c3ccc(OCCCCCc2onc(c2)C)cc3
InChi:	InChI=1S/C19H24N2O3/c1-14-12-18(24-21-14)6-4-3-5-11-22-17-9-7-16(8-10-17)19-20-15(2)13-23-19/h7-10,12,15H,3-6,11,13H2,1-2H3/t15-/m0/s1
Synonyms:	COMPOUND V(S)
Definition date:	1999-07-08
Last modified:	2021-03-01
Identifier:	3-methyl-5-(5-{4-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]phenoxy}pentyl)isoxazole

W59

W59
Name:	5-(7-(5-HYDRO-4-ETHYL-2-OXAZOLYL)PHENOXY)HEPTYL)-3-METHYL ISOXAZOLE
Formula:	C22 H30 N2 O3
SMILES:	N1=C(OCC1CC)c3ccc(OCCCCCCCc2onc(c2)C)cc3
InChi:	InChI=1S/C22H30N2O3/c1-3-19-16-26-22(23-19)18-10-12-20(13-11-18)25-14-8-6-4-5-7-9-21-15-17(2)24-27-21/h10-13,15,19H,3-9,14,16H2,1-2H3/t19-/m0/s1
Synonyms:	COMPOUND III(S)
Definition date:	1999-07-08
Last modified:	2021-03-01
Identifier:	5-(7-{4-[(4S)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]phenoxy}heptyl)-3-methylisoxazole

NMG

NMG
Name:	GUANIDINO ACETATE
Formula:	C3 H7 N3 O2
SMILES:	O=C(O)CNC(=[N@H])N
InChi:	InChI=1S/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6)
Synonyms:	N-[AMINO(IMINO)METHYL]GLYCINE
Definition date:	2004-09-21
Last modified:	2021-03-01
Identifier:	N-carbamimidoylglycine

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