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SIS

SIS
Name:	(1S,2S,3R,4S,6R)-4,6-diamino-3-{[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-2-hydroxycyclohexyl 3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranoside
Formula:	C19 H37 N5 O7
SMILES:	O(C2C(O)C(OC1OC(=CCC1N)CN)C(N)CC2N)C3OCC(O)(C(NC)C3O)C
InChi:	InChI=1S/C19H37N5O7/c1-19(27)7-28-18(13(26)16(19)24-2)31-15-11(23)5-10(22)14(12(15)25)30-17-9(21)4-3-8(6-20)29-17/h3,9-18,24-27H,4-7,20-23H2,1-2H3/t9-,10+,11-,12+,13-,14-,15+,16-,17-,18-,19+/m1/s1
Synonyms:	Sisomicin
Definition date:	2012-06-12
Last modified:	2021-03-01
Identifier:	(1S,2S,3R,4S,6R)-4,6-diamino-3-{[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-2-hydroxycyclohexyl 3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranoside

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

XTG

XTG
Name:	4-NITROPHENYL 6-THIO-6-S-ALPHA-D-XYLOPYRANOSYL-BETA-D-GLUCOPYRANOSIDE
Formula:	C17 H23 N O11 S
SMILES:	[O-][N+](=O)c3ccc(OC2OC(CSC1OCC(O)C(O)C1O)C(O)C(O)C2O)cc3
InChi:	InChI=1S/C17H23NO11S/c19-9-5-27-17(15(24)11(9)20)30-6-10-12(21)13(22)14(23)16(29-10)28-8-3-1-7(2-4-8)18(25)26/h1-4,9-17,19-24H,5-6H2/t9-,10-,11+,12-,13+,14-,15-,16-,17-/m1/s1
Synonyms:	4-NITROPHENYL-(6-S-ALPHA-D-XYLOPYRANOSYL)-BETA-D-GLUCOPYRANOSIDE
Definition date:	2005-11-17
Last modified:	2021-03-01
Identifier:	4-nitrophenyl 6-thio-6-S-alpha-D-xylopyranosyl-beta-D-glucopyranoside

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

WM2

WM2
Name:	cyclohexanecarboxamide
Formula:	C7 H13 N O
SMILES:	O=C(N)C1CCCCC1
InChi:	InChI=1S/C7H13NO/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H2,8,9)
Synonyms:	Hexahydrobenzamide
Definition date:	2013-10-16
Last modified:	2021-03-01
Release date:	2015-08-12
Identifier:	cyclohexanecarboxamide

3L1

3L1
Name:	(2S,3R,5S)-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+/m1/s1
Synonyms:	L-2'-deoxyadenosine
Definition date:	2008-02-18
Last modified:	2021-03-01
Identifier:	9-(2-deoxy-beta-L-erythro-pentofuranosyl)-9H-purin-6-amine

3L2

3L2
Name:	(4S,5R,10E,12Z,16R,16aS,17S,18R,19aR,23aR)-4-hydroxy-5,16a,21-trimethyl-4,5,6,7,16,16a,22,23-octahydro-3H,18H,19aH-spiro[16,18-methano[1,6,12]trioxacyclooctadecino[3,4-d]chromene-17,2'-oxirane]-3,9,14-trione
Formula:	C27 H34 O9
SMILES:	O=C1OC5CC4OC2C=C(C)CCC2(COC(=O)C(O)C(C)CCOC(=O)C=CC=C1)C5(C)C34OC3
InChi:	InChI=1S/C27H34O9/c1-16-8-10-26-14-33-24(31)23(30)17(2)9-11-32-21(28)6-4-5-7-22(29)36-18-13-20(35-19(26)12-16)27(15-34-27)25(18,26)3/h4-7,12,17-20,23,30H,8-11,13-15H2,1-3H3/b6-4+,7-5-/t17-,18-,19-,20-,23+,25-,26-,27+/m1/s1
Synonyms:	Verrucarin A
Definition date:	2014-09-11
Last modified:	2021-03-01
Release date:	2014-10-22
Identifier:	(4S,5R,10E,12Z,16R,16aS,17S,18R,19aR,23aR)-4-hydroxy-5,16a,21-trimethyl-4,5,6,7,16,16a,22,23-octahydro-3H,18H,19aH-spiro[16,18-methano[1,6,12]trioxacyclooctadecino[3,4-d]chromene-17,2'-oxirane]-3,9,14-trione

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

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

B5L

B5L
Name:	N~1~,N~1~,N~1~-tris(3-azaniumylpropyl)butane-1,4-diaminium
Formula:	C13 H38 N5
SMILES:	C([N+](CCC[NH3+])(CCC[NH3+])CCC[NH3+])CCC[NH3+]
InChi:	InChI=1S/C13H34N5/c14-6-1-2-10-18(11-3-7-15,12-4-8-16)13-5-9-17/h1-17H2/q+1/p+4
Synonyms:	N4-bis(aminopropyl)spermidine
Definition date:	2019-01-16
Last modified:	2021-03-01
Release date:	2019-06-26
Identifier:	N~1~,N~1~,N~1~-tris(3-azaniumylpropyl)butane-1,4-diaminium

3LA

3LA
Name:	3-OXODODECANOIC ACID
Formula:	C12 H22 O3
SMILES:	O=C(CCCCCCCCC)CC(=O)O
InChi:	InChI=1S/C12H22O3/c1-2-3-4-5-6-7-8-9-11(13)10-12(14)15/h2-10H2,1H3,(H,14,15)
Synonyms:	3-OXO-LAURIC ACID
Definition date:	2009-11-16
Last modified:	2021-03-01
Identifier:	3-oxododecanoic acid

NND

NND
Name:	(2R,3R,4R,5S)-2-(HYDROXYMETHYL)-1-NONYLPIPERIDINE-3,4,5-TRIOL
Formula:	C15 H31 N O4
SMILES:	OCC1N(CCCCCCCCC)CC(O)C(O)C1O
InChi:	InChI=1S/C15H31NO4/c1-2-3-4-5-6-7-8-9-16-10-13(18)15(20)14(19)12(16)11-17/h12-15,17-20H,2-11H2,1H3/t12-,13+,14-,15-/m1/s1
Synonyms:	N-NONYL-DEOXYNOJIRIMYCIN
Definition date:	2007-06-18
Last modified:	2021-03-01
Identifier:	(2R,3R,4R,5S)-2-(hydroxymethyl)-1-nonylpiperidine-3,4,5-triol

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

VCA

VCA
Name:	VACCENIC ACID
Formula:	C18 H34 O2
SMILES:	O=C(O)CCCCCCCCCC=C/CCCCCC
InChi:	InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,9-17H2,1H3,(H,19,20)/b8-7-
Synonyms:	(11E)-OCTADEC-11-ENOIC ACID
Definition date:	2005-07-20
Last modified:	2021-03-01
Identifier:	(11Z)-octadec-11-enoic acid

OHL

OHL
Name:	N-hydroxy-N~2~-[(4-methoxyphenyl)sulfonyl]-N~2~-(pyridin-4-ylmethyl)glycinamide
Formula:	C15 H17 N3 O5 S
SMILES:	O=S(=O)(N(Cc1ccncc1)CC(=O)NO)c2ccc(OC)cc2
InChi:	InChI=1S/C15H17N3O5S/c1-23-13-2-4-14(5-3-13)24(21,22)18(11-15(19)17-20)10-12-6-8-16-9-7-12/h2-9,20H,10-11H2,1H3,(H,17,19)
Synonyms:	N-Hydroxy-2-(4-methoxy-N-(pyridine-3-ylmethyl)phenylsulfonamido)acetamide
Definition date:	2010-08-20
Last modified:	2021-03-01
Identifier:	N-hydroxy-N~2~-[(4-methoxyphenyl)sulfonyl]-N~2~-(pyridin-4-ylmethyl)glycinamide

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

VCG

VCG
Name:	2-hydroxyethyl 2-deoxy-3,5-bis-O-(2-hydroxyethyl)-6-O-(2-{[(9E)-octadec-9-enoyl]oxy}ethyl)-alpha-L-xylo-hexofuranoside
Formula:	C32 H60 O10
SMILES:	C(CC(OCCOCC(OCCO)C1C(OCCO)CC(O1)OCCO)=O)CCCCC[C@H]=[C@H]CCCCCCCC
InChi:	InChI=1S/C32H60O10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-30(36)40-25-24-37-27-29(39-22-19-34)32-28(38-21-18-33)26-31(42-32)41-23-20-35/h9-10,28-29,31-35H,2-8,11-27H2,1H3/b10-9+/t28-,29+,31-,32+/m1/s1
Synonyms:	Polysorbate 80
Definition date:	2020-07-28
Last modified:	2021-03-01
Release date:	2020-08-26
Identifier:	2-hydroxyethyl 2-deoxy-3,5-bis-O-(2-hydroxyethyl)-6-O-(2-{[(9E)-octadec-9-enoyl]oxy}ethyl)-alpha-L-xylo-hexofuranoside

ZMG

ZMG
Name:	(5R)-2-[(2-fluorophenyl)amino]-5-(1-methylethyl)-1,3-thiazol-4(5H)-one
Formula:	C12 H13 F N2 O S
SMILES:	Fc1ccccc1NC2=NC(=O)C(S2)C(C)C
InChi:	InChI=1S/C12H13FN2OS/c1-7(2)10-11(16)15-12(17-10)14-9-6-4-3-5-8(9)13/h3-7,10H,1-2H3,(H,14,15,16)/t10-/m1/s1
Synonyms:	(R)-2-(2-fluorophenylamino)-5-isopropylthiazol-4(5H)-one
Definition date:	2008-01-09
Last modified:	2021-03-01
Identifier:	(5R)-2-[(2-fluorophenyl)amino]-5-(1-methylethyl)-1,3-thiazol-4(5H)-one

OHX

OHX
Name:	osmium (III) hexammine
Formula:	H12 N6 Os
SMILES:	N[Os](N)(N)(N)(N)N
InChi:	InChI=1S/6H2N.Os/h6*1H2
Synonyms:	osmium(6+) hexaazanide
Definition date:	2010-11-30
Last modified:	2021-03-01
Identifier:	osmium(6+) hexaazanide

XUG

XUG
Name:	2'-SE-METHYL-2'-SELENOGUANOSINE 5'-(DIHYDROGEN PHOSPHATE)
Formula:	C11 H16 N5 O7 P Se
SMILES:	O=C1c2ncn(c2N=C(N)N1)C3OC(C(O)C3[Se]C)COP(=O)(O)O
InChi:	InChI=1S/C11H16N5O7PSe/c1-25-7-6(17)4(2-22-24(19,20)21)23-10(7)16-3-13-5-8(16)14-11(12)15-9(5)18/h3-4,6-7,10,17H,2H2,1H3,(H2,19,20,21)(H3,12,14,15,18)/t4-,6-,7-,10-/m1/s1
Synonyms:	(D)-2'-METHYLSELENYL-2'-DEOXYGUANOSINE-5'-PHOSPHATE
Definition date:	2006-05-18
Last modified:	2021-03-01
Identifier:	2'-Se-methyl-2'-selenoguanosine 5'-(dihydrogen phosphate)

B65

B65
Name:	(1R)-4-(3-phenoxyphenyl)-1-phosphonobutane-1-sulfonic acid
Formula:	C16 H19 O7 P S
SMILES:	O=S(=O)(O)C(P(=O)(O)O)CCCc2cc(Oc1ccccc1)ccc2
InChi:	InChI=1S/C16H19O7PS/c17-24(18,19)16(25(20,21)22)11-5-7-13-6-4-10-15(12-13)23-14-8-2-1-3-9-14/h1-4,6,8-10,12,16H,5,7,11H2,(H2,17,18,19)(H,20,21,22)/t16-/m1/s1
Synonyms:	BPH-652
Definition date:	2007-11-14
Last modified:	2021-03-01
Identifier:	(1R)-4-(3-phenoxyphenyl)-1-phosphonobutane-1-sulfonic acid

Z23

Z23
Name:	DI[BENZAMIDIN-3-YLOXY]-3,5-DIFLUORO-4-METHYL-PYRIDINE
Formula:	C20 H19 F2 N5 O2
SMILES:	Fc3c(Oc1cc(C(=[NH2+])N)ccc1)nc(Oc2cccc(C(=[NH2+])N)c2)c(F)c3C
InChi:	InChI=1S/C20H17F2N5O2/c1-10-15(21)19(28-13-6-2-4-11(8-13)17(23)24)27-20(16(10)22)29-14-7-3-5-12(9-14)18(25)26/h2-9H,1H3,(H3,23,24)(H3,25,26)/p+2
Synonyms:	ZK-805623
Definition date:	1999-08-30
Last modified:	2021-03-01
Identifier:	[(3,5-difluoro-4-methylpyridine-2,6-diyl)bis(oxybenzene-3,1-diyl)]bis(aminomethaniminium)

QZP

QZP
Name:	4-(2-methylpropyl)benzoic acid
Formula:	C11 H14 O2
SMILES:	c1c(CC(C)C)ccc(C(O)=O)c1
InChi:	InChI=1S/C11H14O2/c1-8(2)7-9-3-5-10(6-4-9)11(12)13/h3-6,8H,7H2,1-2H3,(H,12,13)
Synonyms:	4-isobutylbenzoic acid
Definition date:	2020-01-20
Last modified:	2021-03-01
Release date:	2021-01-20
Identifier:	4-(2-methylpropyl)benzoic acid

PC1

PC1
Name:	1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE
Formula:	C44 H88 N O8 P
SMILES:	O=C(OC(COP([O-])(=O)OCC[N+](C)(C)C)COC(=O)CCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCC
InChi:	InChI=1S/C44H88NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h42H,6-41H2,1-5H3/t42-/m1/s1
Synonyms:	3-SN-PHOSPHATIDYLCHOLINE
Definition date:	2003-07-09
Last modified:	2021-03-01
Identifier:	(2R)-2,3-bis(octadecanoyloxy)propyl 2-(trimethylammonio)ethyl phosphate

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