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S5S

S5S
Name:	2-sulfanyl-2lambda~4~-tetrasulfane
Formula:	H4 S5
SMILES:	SS[SH](S)S
InChi:	InChI=1S/H4S5/c1-4-5(2)3/h1-3,5H
Definition date:	2009-11-18
Last modified:	2011-06-04

V12

V12
Name:	5'-[(1H-BENZIMIDAZOL-2-YLACETYL)AMINO]-5'-DEOXYCYTIDINE
Formula:	C18 H20 N6 O5
SMILES:	O=C1N=C(N)C=CN1C2OC(C(O)C2O)CNC(=O)Cc3nc4ccccc4n3
InChi:	InChI=1S/C18H20N6O5/c19-12-5-6-24(18(28)23-12)17-16(27)15(26)11(29-17)8-20-14(25)7-13-21-9-3-1-2-4-10(9)22-13/h1-6,11,15-17,26-27H,7-8H2,(H,20,25)(H,21,22)(H2,19,23,28)/t11-,15-,16-,17-/m1/s1
Definition date:	2007-06-07
Last modified:	2011-06-04
Identifier:	5'-[(1H-benzimidazol-2-ylacetyl)amino]-5'-deoxycytidine

XRG

XRG
Name:	1-methyl-3-(N-methylcarbamimidoyl)urea
Formula:	C4 H10 N4 O
SMILES:	O=C(NC)NC(=[N@H])NC
InChi:	InChI=1S/C4H10N4O/c1-6-3(5)8-4(9)7-2/h1-2H3,(H4,5,6,7,8,9)
Definition date:	2008-03-11
Last modified:	2011-06-04
Identifier:	1-methyl-3-(N-methylcarbamimidoyl)urea

V15

V15
Name:	2-AMINO-6-(2-PHENYLETHYL)PYRIMIDIN-4(3H)-ONE
Formula:	C12 H13 N3 O
SMILES:	O=C1C=C(N=C(N)N1)CCc2ccccc2
InChi:	InChI=1S/C12H13N3O/c13-12-14-10(8-11(16)15-12)7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H3,13,14,15,16)
Definition date:	2007-05-04
Last modified:	2011-06-04
Identifier:	2-amino-6-(2-phenylethyl)pyrimidin-4(3H)-one

TTA

TTA
Name:	TETRAPHENYL-ARSONIUM
Formula:	C24 H20 As
SMILES:	c1c(cccc1)[As+](c2ccccc2)(c3ccccc3)c4ccccc4
InChi:	InChI=1S/C24H20As/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20H/q+1
Definition date:	2001-01-24
Last modified:	2011-06-04
Identifier:	tetraphenylarsonium

0AO

0AO
Name:	(2S)-2-amino-3-naphthalen-1-ylpropanal
Formula:	C13 H13 N O
SMILES:	O=CC(N)Cc2cccc1ccccc12
InChi:	InChI=1S/C13H13NO/c14-12(9-15)8-11-6-3-5-10-4-1-2-7-13(10)11/h1-7,9,12H,8,14H2/t12-/m0/s1
Definition date:	2007-11-11
Last modified:	2011-06-04
Identifier:	(2S)-2-amino-3-naphthalen-1-ylpropanal

UN5

UN5
Name:	{3(S)-METHYLCARBAMOYL-2-[3-(3-SULFOAMINO-PHENYL)-PROPIONYL]-1,2,3,4-TETRAHYDRO-ISOQUINOLIN-7-YL}-SULFAMIC ACID
Formula:	C20 H24 N4 O8 S2
SMILES:	O=S(=O)(O)Nc1cccc(c1)CCC(=O)N3C(C(=O)NC)Cc2c(cc(cc2)NS(=O)(=O)O)C3
InChi:	InChI=1S/C20H24N4O8S2/c1-21-20(26)18-11-14-6-7-17(23-34(30,31)32)10-15(14)12-24(18)19(25)8-5-13-3-2-4-16(9-13)22-33(27,28)29/h2-4,6-7,9-10,18,22-23H,5,8,11-12H2,1H3,(H,21,26)(H,27,28,29)(H,30,31,32)/t18-/m0/s1
Definition date:	2005-12-01
Last modified:	2011-06-04
Identifier:	(3-{3-[(3S)-3-(methylcarbamoyl)-7-(sulfoamino)-3,4-dihydroisoquinolin-2(1H)-yl]-3-oxopropyl}phenyl)sulfamic acid

PC8

PC8
Name:	1,2-DIOCTANOYL-SN-GLYCERO-3-PHOSPHOCHOLINE
Formula:	C24 H49 N O8 P
SMILES:	O=C(OCC(OC(=O)CCCCCCC)COP(=O)(OCC[N+](C)(C)C)O)CCCCCCC
InChi:	InChI=1S/C24H48NO8P/c1-6-8-10-12-14-16-23(26)30-20-22(33-24(27)17-15-13-11-9-7-2)21-32-34(28,29)31-19-18-25(3,4)5/h22H,6-21H2,1-5H3/p+1/t22-/m1/s1
Definition date:	2004-07-27
Last modified:	2011-06-04
Identifier:	(4R,7R)-4-hydroxy-N,N,N-trimethyl-7-(octanoyloxy)-10-oxo-3,5,9-trioxa-4-phosphaheptadecan-1-aminium 4-oxide

0AP

0AP
Name:	2'-deoxycytidine 3',5'-bis(dihydrogen phosphate)
Formula:	C9 H15 N3 O10 P2
SMILES:	O=C1N=C(N)C=CN1C2OC(C(OP(=O)(O)O)C2)COP(=O)(O)O
InChi:	InChI=1S/C9H15N3O10P2/c10-7-1-2-12(9(13)11-7)8-3-5(22-24(17,18)19)6(21-8)4-20-23(14,15)16/h1-2,5-6,8H,3-4H2,(H2,10,11,13)(H2,14,15,16)(H2,17,18,19)/t5-,6+,8+/m0/s1
Definition date:	2007-11-11
Last modified:	2011-06-04
Identifier:	2'-deoxycytidine 3',5'-bis(dihydrogen phosphate)

UN6

UN6
Name:	(3-{[3-(3-SULFOAMINO-PHENYL)-PROPIONYLAMINO]-METHYL}-PHENYL)-SULFAMIC ACID
Formula:	C16 H19 N3 O7 S2
SMILES:	O=S(=O)(O)Nc1cc(ccc1)CNC(=O)CCc2cccc(NS(=O)(=O)O)c2
InChi:	InChI=1S/C16H19N3O7S2/c20-16(8-7-12-3-1-5-14(9-12)18-27(21,22)23)17-11-13-4-2-6-15(10-13)19-28(24,25)26/h1-6,9-10,18-19H,7-8,11H2,(H,17,20)(H,21,22,23)(H,24,25,26)
Definition date:	2005-12-02
Last modified:	2011-06-04
Identifier:	[3-(3-oxo-3-{[3-(sulfoamino)benzyl]amino}propyl)phenyl]sulfamic acid

UN7

UN7
Name:	3-[3-(3(S)-METHYLCARBAMOYL-7-SULFOAMINO-3,4,-DIHYDRO-1H-ISOQUINOLIN-2-YL)-3-OXO-PROPYL]-BENZOIC ACID
Formula:	C21 H23 N3 O7 S
SMILES:	O=C(O)c1cc(ccc1)CCC(=O)N3C(C(=O)NC)Cc2c(cc(cc2)NS(=O)(=O)O)C3
InChi:	InChI=1S/C21H23N3O7S/c1-22-20(26)18-11-14-6-7-17(23-32(29,30)31)10-16(14)12-24(18)19(25)8-5-13-3-2-4-15(9-13)21(27)28/h2-4,6-7,9-10,18,23H,5,8,11-12H2,1H3,(H,22,26)(H,27,28)(H,29,30,31)/t18-/m0/s1
Definition date:	2005-12-02
Last modified:	2011-06-04
Identifier:	3-{3-[(3S)-3-(methylcarbamoyl)-7-(sulfoamino)-3,4-dihydroisoquinolin-2(1H)-yl]-3-oxopropyl}benzoic acid

YR1

YR1
Name:	2-hydroxy-5-[(5S)-3-hydroxy-5-(4-nitrophenyl)-2-oxo-4-(phenylcarbonyl)-2,5-dihydro-1H-pyrrol-1-yl]benzoic acid
Formula:	C24 H16 N2 O8
SMILES:	[O-][N+](=O)c1ccc(cc1)C3C(=C(O)C(=O)N3c2ccc(O)c(C(=O)O)c2)C(=O)c4ccccc4
InChi:	InChI=1S/C24H16N2O8/c27-18-11-10-16(12-17(18)24(31)32)25-20(13-6-8-15(9-7-13)26(33)34)19(22(29)23(25)30)21(28)14-4-2-1-3-5-14/h1-12,20,27,29H,(H,31,32)/t20-/m0/s1
Definition date:	2010-03-31
Last modified:	2011-06-04
Identifier:	5-[(2S)-3-benzoyl-4-hydroxy-2-(4-nitrophenyl)-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]-2-hydroxybenzoic acid

TTE

TTE
Name:	PHOSPHOMETHYL PHOSPHONIC ACID DEOXYTHYMIDYLATE ESTER
Formula:	C11 H19 N2 O13 P3
SMILES:	O=P(O)(O)CP(=O)(O)OP(=O)(O)OCC2OC(N1C(=O)NC(=O)C(=C1)C)CC2O
InChi:	InChI=1S/C11H19N2O13P3/c1-6-3-13(11(16)12-10(6)15)9-2-7(14)8(25-9)4-24-29(22,23)26-28(20,21)5-27(17,18)19/h3,7-9,14H,2,4-5H2,1H3,(H,20,21)(H,22,23)(H,12,15,16)(H2,17,18,19)/t7-,8+,9+/m0/s1
Definition date:	2001-01-16
Last modified:	2011-06-04
Identifier:	5'-O-[(S)-hydroxy{[(R)-hydroxy(phosphonomethyl)phosphoryl]oxy}phosphoryl]thymidine

UN9

UN9
Name:	N-[(1-CHLORO-4-HYDROXYISOQUINOLIN-3-YL)CARBONYL]GLYCINE
Formula:	C12 H9 Cl N2 O4
SMILES:	O=C(O)CNC(=O)c1nc(Cl)c2c(c1O)cccc2
InChi:	InChI=1S/C12H9ClN2O4/c13-11-7-4-2-1-3-6(7)10(18)9(15-11)12(19)14-5-8(16)17/h1-4,18H,5H2,(H,14,19)(H,16,17)
Definition date:	2006-06-15
Last modified:	2011-06-04
Identifier:	N-[(1-chloro-4-hydroxyisoquinolin-3-yl)carbonyl]glycine

UNA

UNA
Name:	UNDECANAL
Formula:	C11 H22 O
SMILES:	O=CCCCCCCCCCC
InChi:	InChI=1S/C11H22O/c1-2-3-4-5-6-7-8-9-10-11-12/h11H,2-10H2,1H3
Definition date:	2000-03-13
Last modified:	2011-06-04
Identifier:	undecanal

NOA

NOA
Name:	NAPHTHYLOXYACETIC ACID
Formula:	C12 H10 O3
SMILES:	O=C(O)COc2cccc1ccccc12
InChi:	InChI=1S/C12H10O3/c13-12(14)8-15-11-7-3-5-9-4-1-2-6-10(9)11/h1-7H,8H2,(H,13,14)
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	(naphthalen-1-yloxy)acetic acid

XBK

XBK
Name:	4,5-DE-EPOXYPIMARICIN
Formula:	C33 H47 N O12
SMILES:	O=C(O)C1C(O)CC3(O)OC1CC(OC2OC(C)C(O)C(N)C2O)C=CC=CC=CC=CCC(OC(=O)C=CC=CCC(O)C3)C
InChi:	InChI=1S/C33H47NO12/c1-20-13-9-6-4-3-5-7-11-15-23(45-32-30(39)28(34)29(38)21(2)44-32)17-25-27(31(40)41)24(36)19-33(42,46-25)18-22(35)14-10-8-12-16-26(37)43-20/h3-12,15-16,20-25,27-30,32,35-36,38-39,42H,13-14,17-19,34H2,1-2H3,(H,40,41)/b4-3+,7-5+,9-6+,10-8+,15-11+,16-12+/t20-,21-,22+,23+,24+,25+,27-,28+,29-,30+,32+,33-/m1/s1
Definition date:	2010-04-12
Last modified:	2011-06-04
Identifier:	(1R,3S,5E,7E,11R,13E,15E,17E,19E,21R,23S,24R,25S)-21-[(3-amino-3,6-dideoxy-beta-D-mannopyranosyl)oxy]-1,3,25-trihydroxy-11-methyl-9-oxo-10,27-dioxabicyclo[21.3.1]heptacosa-5,7,13,15,17,19-hexaene-24-carboxylic acid

PCE

PCE
Name:	2-(3-AMINO-4-CYCLOHEXYL-2-HYDROXY-BUTYL)-PENT-4-YNOIC ACID
Formula:	C15 H25 N O3
SMILES:	O=C(O)C(CC#C)CC(O)C(N)CC1CCCCC1
InChi:	InChI=1S/C15H25NO3/c1-2-6-12(15(18)19)10-14(17)13(16)9-11-7-4-3-5-8-11/h1,11-14,17H,3-10,16H2,(H,18,19)/t12-,13+,14-/m1/s1
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	(2R,4R,5S)-5-amino-6-cyclohexyl-4-hydroxy-2-prop-2-yn-1-ylhexanoic acid

O30

O30
Name:	N-(3-aminopropyl)-2-({[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
Formula:	C22 H28 F3 N5 O2 S
SMILES:	FC(F)(F)c1nn(c2c1CCCC2)CC(=O)Nc3sc4c(c3C(=O)NCCCN)CCCC4
InChi:	InChI=1S/C22H28F3N5O2S/c23-22(24,25)19-13-6-1-3-8-15(13)30(29-19)12-17(31)28-21-18(20(32)27-11-5-10-26)14-7-2-4-9-16(14)33-21/h1-12,26H2,(H,27,32)(H,28,31)
Definition date:	2010-07-23
Last modified:	2011-06-04
Identifier:	N-(3-aminopropyl)-2-({[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

PCG

PCG
Name:	CYCLIC GUANOSINE MONOPHOSPHATE
Formula:	C10 H12 N5 O7 P
SMILES:	O=C4NC(=Nc1c4ncn1C3OC2COP(=O)(OC2C3O)O)N
InChi:	InChI=1S/C10H12N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H,18,19)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	2-amino-9-[(2R,4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxidotetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-1,9-dihydro-6H-purin-6-one

NOD

NOD
Name:	N-ETHYLHYDROXY-DOXORUBICIN
Formula:	C29 H33 N O12
SMILES:	O=C2c1c(O)c5c(c(O)c1C(=O)c3cccc(OC)c23)CC(O)(C(=O)CO)CC5OC4OC(C(O)C(NCCO)C4)C
InChi:	InChI=1S/C29H33NO12/c1-12-24(34)15(30-6-7-31)8-19(41-12)42-17-10-29(39,18(33)11-32)9-14-21(17)28(38)23-22(26(14)36)25(35)13-4-3-5-16(40-2)20(13)27(23)37/h3-5,12,15,17,19,24,30-32,34,36,38-39H,6-11H2,1-2H3/t12-,15+,17-,19-,24+,29-/m0/s1
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	(1S,3S)-3,5,12-trihydroxy-3-(hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 2,3,6-trideoxy-3-[(2-hydroxyethyl)amino]-alpha-L-xylo-hexopyranoside

T03

T03
Name:	3-[(4-fluorobenzyl)sulfanyl]-4H-1,2,4-triazole
Formula:	C9 H8 F N3 S
SMILES:	Fc1ccc(CSc2[nH]cnn2)cc1
InChi:	InChI=1S/C9H8FN3S/c10-8-3-1-7(2-4-8)5-14-9-11-6-12-13-9/h1-4,6H,5H2,(H,11,12,13)
Definition date:	2009-09-01
Last modified:	2011-06-04
Identifier:	3-[(4-fluorophenyl)methylsulfanyl]-4H-1,2,4-triazole

OIO

OIO
Name:	8-(1H-imidazol-1-yl)octanoic acid
Formula:	C11 H18 N2 O2
SMILES:	OC(=O)CCCCCCCn1ccnc1
InChi:	InChI=1S/C11H18N2O2/c14-11(15)6-4-2-1-3-5-8-13-9-7-12-10-13/h7,9-10H,1-6,8H2,(H,14,15)
Definition date:	2009-11-20
Last modified:	2011-06-04
Identifier:	8-imidazol-1-yloctanoic acid

TTM

TTM
Name:	N3-ETHYL-THYMIDINE-5'-MONOPHOSPHATE
Formula:	C12 H19 N2 O8 P
SMILES:	O=C1N(C(=O)N(C=C1C)C2OC(C(O)C2)COP(=O)(O)O)CC
InChi:	InChI=1S/C12H19N2O8P/c1-3-13-11(16)7(2)5-14(12(13)17)10-4-8(15)9(22-10)6-21-23(18,19)20/h5,8-10,15H,3-4,6H2,1-2H3,(H2,18,19,20)/t8-,9+,10+/m0/s1
Definition date:	2004-09-13
Last modified:	2011-06-04
Identifier:	3-ethylthymidine 5'-(dihydrogen phosphate)

T04

T04
Name:	2-[[2-fluoro-5-[[[4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]amino]methyl]phenyl]carbonylamino]pentanedioic acid
Formula:	C23 H20 F N3 O6 S2
SMILES:	OC(=O)CC[CH](NC(=O)c1cc(CNc2ccc(cc2)C=C3SC(=S)NC3=O)ccc1F)C(O)=O
InChi:	InChI=1S/C23H20FN3O6S2/c24-16-6-3-13(9-15(16)20(30)26-17(22(32)33)7-8-19(28)29)11-25-14-4-1-12(2-5-14)10-18-21(31)27-23(34)35-18/h1-6,9-10,17,25H,7-8,11H2,(H,26,30)(H,28,29)(H,32,33)(H,27,31,34)/b18-10-/t17-/m1/s1
Definition date:	2011-01-20
Last modified:	2011-06-04
Identifier:	2-[[2-fluoro-5-[[[4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]amino]methyl]phenyl]carbonylamino]pentanedioic acid

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