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0OR

0OR
Name:	N~3~-[(2R)-2-hydroxy-4-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}-3,3-dimethylbutanoyl]-beta-alaninamide
Formula:	C9 H20 N2 O10 P2
SMILES:	O=P(O)(O)OP(=O)(OCC(C)(C)C(O)C(=O)NCCC(=O)N)O
InChi:	InChI=1S/C9H20N2O10P2/c1-9(2,5-20-23(18,19)21-22(15,16)17)7(13)8(14)11-4-3-6(10)12/h7,13H,3-5H2,1-2H3,(H2,10,12)(H,11,14)(H,18,19)(H2,15,16,17)/t7-/m0/s1
Definition date:	2012-08-20
Last modified:	2013-03-15
Release date:	2013-03-20
Identifier:	N~3~-[(2R)-2-hydroxy-4-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}-3,3-dimethylbutanoyl]-beta-alaninamide

0TN

0TN
Name:	Delta-Ru(phen)2(dppz) complex
Formula:	C42 H26 N8 Ru
SMILES:	n1c3c6c5c4c(c3nc2c1cccc2)cccn4[Ru]%10%14(n5ccc6)(n8c7c9c(ccc7ccc8)cccn9%10)n%12cccc%11ccc%13c(c%11%12)n%14ccc%13
InChi:	InChI=1S/C18H10N4.2C12H8N2.Ru/c1-2-8-14-13(7-1)21-17-11-5-3-9-19-15(11)16-12(18(17)22-14)6-4-10-20-16
Definition date:	2012-06-07
Last modified:	2013-03-15
Release date:	2013-03-20
Identifier:	(dipyrido[3,2-a:2',3'-c]phenazine-kappa~2~N~4~,N~5~)[bis(1,10-phenanthroline-kappa~2~N~1~,N~10~)]ruthenium

10H

10H
Name:	1-(4-{[(2R)-2-methylpiperidin-1-yl]sulfonyl}phenyl)-1,3-dihydro-2H-pyrrol-2-one
Formula:	C16 H20 N2 O3 S
SMILES:	O=S(=O)(c2ccc(N1C=CCC1=O)cc2)N3C(C)CCCC3
InChi:	InChI=1S/C16H20N2O3S/c1-13-5-2-3-12-18(13)22(20,21)15-9-7-14(8-10-15)17-11-4-6-16(17)19/h4,7-11,13H,2-3,5-6,12H2,1H3/t13-/m1/s1
Definition date:	2012-09-21
Last modified:	2013-03-15
Release date:	2013-03-20
Identifier:	1-(4-{[(2R)-2-methylpiperidin-1-yl]sulfonyl}phenyl)-1,3-dihydro-2H-pyrrol-2-one

1EC

1EC
Name:	[(5R)-5-amino-5-carboxy-8-hydroxyoctyl](trihydroxy)borate(1-)
Formula:	C9 H21 B N O6
SMILES:	O=C(O)C(N)(CCCC[B-](O)(O)O)CCCO
InChi:	InChI=1S/C9H21BNO6/c11-9(8(13)14,5-3-7-12)4-1-2-6-10(15,16)17/h12,15-17H,1-7,11H2,(H,13,14)/q-1/t9-/m1/s1
Definition date:	2013-01-02
Last modified:	2013-03-15
Release date:	2013-03-20
Identifier:	[(5R)-5-amino-5-carboxy-8-hydroxyoctyl](trihydroxy)borate(1-)

1EE

1EE
Name:	[(5R)-5-amino-5-carboxy-7-(4-hydroxypiperidin-1-yl)heptyl](trihydroxy)borate(1-)
Formula:	C13 H28 B N2 O6
SMILES:	O=C(O)C(N)(CCN1CCC(O)CC1)CCCC[B-](O)(O)O
InChi:	InChI=1S/C13H28BN2O6/c15-13(12(18)19,5-1-2-7-14(20,21)22)6-10-16-8-3-11(17)4-9-16/h11,17,20-22H,1-10,15H2,(H,18,19)/q-1/t13-/m1/s1
Definition date:	2013-01-02
Last modified:	2013-03-15
Release date:	2013-03-20
Identifier:	[(5R)-5-amino-5-carboxy-7-(4-hydroxypiperidin-1-yl)heptyl](trihydroxy)borate(1-)

1FW

1FW
Name:	(2S)-3-cyclohexyl-2-(6-fluoro-4-oxoquinazolin-3(4H)-yl)-N-(1,3-thiazol-2-yl)propanamide
Formula:	C20 H21 F N4 O2 S
SMILES:	O=C(Nc1nccs1)C(N3C=Nc2ccc(F)cc2C3=O)CC4CCCCC4
InChi:	InChI=1S/C20H21FN4O2S/c21-14-6-7-16-15(11-14)19(27)25(12-23-16)17(10-13-4-2-1-3-5-13)18(26)24-20-22-8-9-28-20/h6-9,11-13,17H,1-5,10H2,(H,22,24,26)/t17-/m0/s1
Definition date:	2013-01-18
Last modified:	2013-03-15
Release date:	2013-03-20
Identifier:	(2S)-3-cyclohexyl-2-(6-fluoro-4-oxoquinazolin-3(4H)-yl)-N-(1,3-thiazol-2-yl)propanamide

1FX

1FX
Name:	(2S)-3-cyclohexyl-2-(6-fluoro-2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl)-N-(1,3-thiazol-2-yl)propanamide
Formula:	C20 H21 F N4 O3 S
SMILES:	O=C(Nc1nccs1)C(N3C(=O)c2cc(F)ccc2NC3=O)CC4CCCCC4
InChi:	InChI=1S/C20H21FN4O3S/c21-13-6-7-15-14(11-13)18(27)25(20(28)23-15)16(10-12-4-2-1-3-5-12)17(26)24-19-22-8-9-29-19/h6-9,11-12,16H,1-5,10H2,(H,23,28)(H,22,24,26)/t16-/m0/s1
Definition date:	2013-01-18
Last modified:	2013-03-15
Release date:	2013-03-20
Identifier:	(2S)-3-cyclohexyl-2-(6-fluoro-2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl)-N-(1,3-thiazol-2-yl)propanamide

1FY

1FY
Name:	(2S)-3-cyclohexyl-2-[4-(methylsulfonyl)-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
Formula:	C17 H26 N4 O4 S2
SMILES:	O=C(Nc1nccs1)C(N2C(=O)CN(S(=O)(=O)C)CC2)CC3CCCCC3
InChi:	InChI=1S/C17H26N4O4S2/c1-27(24,25)20-8-9-21(15(22)12-20)14(11-13-5-3-2-4-6-13)16(23)19-17-18-7-10-26-17/h7,10,13-14H,2-6,8-9,11-12H2,1H3,(H,18,19,23)/t14-/m0/s1
Definition date:	2013-01-18
Last modified:	2013-03-15
Release date:	2013-03-20
Identifier:	(2S)-3-cyclohexyl-2-[4-(methylsulfonyl)-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide

1GE

1GE
Name:	2'-[(6R,6aR,11bR)-2-carbamimidoyl-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]-5'-hydroxy-4'-methoxybiphenyl-4-carboxylic acid
Formula:	C31 H27 N3 O4
SMILES:	O=C(O)c1ccc(cc1)c2cc(O)c(OC)cc2C6Nc3ccc(C(=[N@H])N)cc3C5c4ccccc4CC56
InChi:	InChI=1S/C31H27N3O4/c1-38-27-15-22(21(14-26(27)35)16-6-8-17(9-7-16)31(36)37)29-24-12-18-4-2-3-5-20(18)28(24)23-13-19(30(32)33)10-11-25(23)34-29/h2-11,13-15,24,28-29,34-35H,12H2,1H3,(H3,32,33)(H,36,37)/t24-,28-,29+/m1/s1
Definition date:	2013-01-25
Last modified:	2013-03-15
Release date:	2013-03-20
Identifier:	2'-[(6R,6aR,11bR)-2-carbamimidoyl-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]-5'-hydroxy-4'-methoxybiphenyl-4-carboxylic acid

1JX

1JX
Name:	(2R)-2-methyl-1,4-dihydropyrido[2,3-b]pyrazin-3(2H)-one
Formula:	C8 H9 N3 O
SMILES:	O=C2Nc1ncccc1NC2C
InChi:	InChI=1S/C8H9N3O/c1-5-8(12)11-7-6(10-5)3-2-4-9-7/h2-5,10H,1H3,(H,9,11,12)/t5-/m1/s1
Definition date:	2013-02-21
Last modified:	2013-03-15
Release date:	2013-03-20
Identifier:	(2R)-2-methyl-1,4-dihydropyrido[2,3-b]pyrazin-3(2H)-one

I5R

I5R
Name:	(2R)-2-(1H-indol-3-ylmethyl)-1,4-dihydropyrido[2,3-b]pyrazin-3(2H)-one
Formula:	C16 H14 N4 O
SMILES:	O=C2Nc1ncccc1NC2Cc4c3ccccc3nc4
InChi:	InChI=1S/C16H14N4O/c21-16-14(19-13-6-3-7-17-15(13)20-16)8-10-9-18-12-5-2-1-4-11(10)12/h1-7,9,14,18-19H,8H2,(H,17,20,21)/t14-/m1/s1
Definition date:	2013-02-25
Last modified:	2013-03-15
Release date:	2013-03-20
Identifier:	(2R)-2-(1H-indol-3-ylmethyl)-1,4-dihydropyrido[2,3-b]pyrazin-3(2H)-one

4HV

4HV
Name:	N-[(2R)-1-(3-cyanophenyl)-3-hydroxypropan-2-yl]-5-(3,4-dimethoxyphenyl)furan-3-carboxamide
Formula:	C23 H22 N2 O5
SMILES:	O=C(c1cc(oc1)c2cc(OC)c(OC)cc2)NC(Cc3cccc(C#N)c3)CO
InChi:	InChI=1S/C23H22N2O5/c1-28-20-7-6-17(10-22(20)29-2)21-11-18(14-30-21)23(27)25-19(13-26)9-15-4-3-5-16(8-15)12-24/h3-8,10-11,14,19,26H,9,13H2,1-2H3,(H,25,27)/t19-/m1/s1
Definition date:	2012-11-14
Last modified:	2013-03-15
Release date:	2013-03-20
Identifier:	N-[(2R)-1-(3-cyanophenyl)-3-hydroxypropan-2-yl]-5-(3,4-dimethoxyphenyl)furan-3-carboxamide

LIP

LIP
Name:	L-MYO-INOSITOL-1-PHOSPHATE
Formula:	C6 H11 O9 P
SMILES:	O=P([O-])([O-])OC1C(O)C(O)C(O)C(O)C1O
InChi:	InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/p-2/t1-,2-,3+,4-,5-,6-/m0/s1
Definition date:	1999-07-08
Last modified:	2013-03-12
Identifier:	(1R,2S,3R,4R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl phosphate

IPD

IPD
Name:	D-MYO-INOSITOL-1-PHOSPHATE
Formula:	C6 H11 O9 P
SMILES:	O=P([O-])([O-])OC1C(O)C(O)C(O)C(O)C1O
InChi:	InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/p-2/t1-,2-,3+,4-,5-,6-/m1/s1
Definition date:	1999-07-08
Last modified:	2013-03-12
Identifier:	(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl phosphate

WJ1

WJ1
Name:	(S)-2-chloro-3-phenylpropanoic acid
Formula:	C9 H9 Cl O2
SMILES:	OC(=O)[CH](Cl)Cc1ccccc1
InChi:	InChI=1S/C9H9ClO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,11,12)/t8-/m0/s1
Definition date:	2012-03-02
Last modified:	2013-03-08
Release date:	2013-03-13
Identifier:	(2S)-2-chloranyl-3-phenyl-propanoic acid

RCM

RCM
Name:	(5R)-5-[(7-chloro-1H-indol-3-yl)methyl]-3-methylimidazolidine-2,4-dione
Formula:	C13 H12 Cl N3 O2
SMILES:	O=C1NC(C(=O)N1C)Cc3c2cccc(Cl)c2nc3
InChi:	InChI=1S/C13H12ClN3O2/c1-17-12(18)10(16-13(17)19)5-7-6-15-11-8(7)3-2-4-9(11)14/h2-4,6,10,15H,5H2,1H3,(H,16,19)/t10-/m1/s1
Definition date:	2013-02-08
Last modified:	2013-03-08
Release date:	2013-03-13
Identifier:	(5R)-5-[(7-chloro-1H-indol-3-yl)methyl]-3-methylimidazolidine-2,4-dione

0OC

0OC
Name:	N,N-dimethylthiophene-3-sulfonamide
Formula:	C6 H9 N O2 S2
SMILES:	O=S(=O)(N(C)C)c1ccsc1
InChi:	InChI=1S/C6H9NO2S2/c1-7(2)11(8,9)6-3-4-10-5-6/h3-5H,1-2H3
Definition date:	2012-04-02
Last modified:	2013-03-08
Release date:	2013-03-13
Identifier:	N,N-dimethylthiophene-3-sulfonamide

14S

14S
Name:	4-(cyclopentylamino)-2-[(2-methoxybenzyl)amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide
Formula:	C25 H34 N6 O3
SMILES:	O=C4N(CCCNC(=O)c2cnc(nc2NC1CCCC1)NCc3ccccc3OC)CCC4
InChi:	InChI=1S/C25H34N6O3/c1-34-21-11-5-2-8-18(21)16-27-25-28-17-20(23(30-25)29-19-9-3-4-10-19)24(33)26-13-7-15-31-14-6-12-22(31)32/h2,5,8,11,17,19H,3-4,6-7,9-10,12-16H2,1H3,(H,26,33)(H2,27,28,29,30)
Definition date:	2012-10-09
Last modified:	2013-03-08
Release date:	2013-03-13
Identifier:	4-(cyclopentylamino)-2-[(2-methoxybenzyl)amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide

15Y

15Y
Name:	(3S)-3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonic acid
Formula:	C10 H13 N O3 S
SMILES:	O=S(=O)(O)c1cccc2c1NCC(C2)C
InChi:	InChI=1S/C10H13NO3S/c1-7-5-8-3-2-4-9(15(12,13)14)10(8)11-6-7/h2-4,7,11H,5-6H2,1H3,(H,12,13,14)/t7-/m0/s1
Definition date:	2012-10-16
Last modified:	2013-03-08
Release date:	2013-03-13
Identifier:	(3S)-3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonic acid

1HW

1HW
Name:	1-{(3S,3aS)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-8-methoxy-3,3a,4,5-tetrahydro-2H-benzo[g]indazol-2-yl}-2-hydroxyethanone
Formula:	C21 H18 F4 N2 O4
SMILES:	FC(F)(F)Oc1ccc(cc1F)C4N(N=C3c2c(ccc(OC)c2)CCC34)C(=O)CO
InChi:	InChI=1S/C21H18F4N2O4/c1-30-13-5-2-11-3-6-14-19(15(11)9-13)26-27(18(29)10-28)20(14)12-4-7-17(16(22)8-12)31-21(23,24)25/h2,4-5,7-9,14,20,28H,3,6,10H2,1H3/t14-,20-/m1/s1
Definition date:	2013-02-08
Last modified:	2013-03-08
Release date:	2013-03-13
Identifier:	1-{(3S,3aS)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-8-methoxy-3,3a,4,5-tetrahydro-2H-benzo[g]indazol-2-yl}-2-hydroxyethanone

1HX

1HX
Name:	N-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-methyl-1H-pyrrole-2-carboxamide
Formula:	C15 H13 Cl F N3 O
SMILES:	O=C(c1ccc(C#N)n1C)NC(c2c(F)cccc2Cl)C
InChi:	InChI=1S/C15H13ClFN3O/c1-9(14-11(16)4-3-5-12(14)17)19-15(21)13-7-6-10(8-18)20(13)2/h3-7,9H,1-2H3,(H,19,21)/t9-/m0/s1
Definition date:	2013-02-08
Last modified:	2013-03-08
Release date:	2013-03-13
Identifier:	N-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-methyl-1H-pyrrole-2-carboxamide

2GM

2GM
Name:	Dihydroergotamine
Formula:	C33 H37 N5 O5
SMILES:	O=C6N7C(C(=O)N1CCCC1C7(O)OC6(NC(=O)C4CC5c2cccc3c2c(cn3)CC5N(C)C4)C)Cc8ccccc8
InChi:	InChI=1S/C33H37N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39)/t21-,23-,25-,26+,27+,32-,33+/m1/s1
Definition date:	2013-01-17
Last modified:	2013-03-08
Release date:	2013-03-13
Identifier:	(5alpha,5'beta,10alpha)-5'-benzyl-12'-hydroxy-2'-methyl-3',6',18-trioxo-9,10-dihydroergotaman

FLB

FLB
Name:	1-(2-ethoxyethoxy)-3,5-bis(trifluoromethyl)benzene
Formula:	C12 H12 F6 O2
SMILES:	FC(F)(F)c1cc(OCCOCC)cc(c1)C(F)(F)F
InChi:	InChI=1S/C12H12F6O2/c1-2-19-3-4-20-10-6-8(11(13,14)15)5-9(7-10)12(16,17)18/h5-7H,2-4H2,1H3
Definition date:	2013-02-19
Last modified:	2013-03-08
Release date:	2013-03-13
Identifier:	1-(2-ethoxyethoxy)-3,5-bis(trifluoromethyl)benzene

ERM

ERM
Name:	Ergotamine
Formula:	C33 H35 N5 O5
SMILES:	O=C6N7C(C(=O)N1CCCC1C7(O)OC6(NC(=O)C5C=C4c2cccc3c2c(cn3)CC4N(C)C5)C)Cc8ccccc8
InChi:	InChI=1S/C33H35N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39)/t21-,25-,26+,27+,32-,33+/m1/s1
Definition date:	2013-01-23
Last modified:	2013-03-08
Release date:	2013-03-13
Identifier:	(5alpha,5'beta)-5'-benzyl-12'-hydroxy-2'-methyl-3',6',18-trioxoergotaman

W19

W19
Name:	4-{[4-(1-benzothiophen-4-yloxy)-3-chlorophenyl]amino}-N-(2-hydroxyethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide
Formula:	C25 H22 Cl N5 O3 S
SMILES:	O=C(NCCO)C5=Cc1c(ncnc1Nc4ccc(Oc2cccc3sccc23)c(Cl)c4)NCC5
InChi:	InChI=1S/C25H22ClN5O3S/c26-19-13-16(4-5-21(19)34-20-2-1-3-22-17(20)7-11-35-22)31-24-18-12-15(25(33)28-9-10-32)6-8-27-23(18)29-14-30-24/h1-5,7,11-14,32H,6,8-10H2,(H,28,33)(H2,27,29,30,31)
Definition date:	2012-12-19
Last modified:	2013-03-01
Release date:	2013-03-06
Identifier:	4-{[4-(1-benzothiophen-4-yloxy)-3-chlorophenyl]amino}-N-(2-hydroxyethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide

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