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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

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

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

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

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

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

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

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

0JD

0JD
Name:	(2S)-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid
Formula:	C9 H8 O4
SMILES:	O=C(O)C1Oc2ccccc2OC1
InChi:	InChI=1S/C9H8O4/c10-9(11)8-5-12-6-3-1-2-4-7(6)13-8/h1-4,8H,5H2,(H,10,11)/t8-/m0/s1
Definition date:	2012-01-23
Last modified:	2013-03-01
Release date:	2013-03-06
Identifier:	(2S)-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid

0KF

0KF
Name:	N-[3-({2-[(cyclopropylcarbonyl)amino]imidazo[1,2-b]pyridazin-6-yl}oxy)phenyl]-1,3-dimethyl-1H-pyrazole-5-carboxamide
Formula:	C22 H21 N7 O3
SMILES:	O=C(c1cc(nn1C)C)Nc5cccc(Oc2nn3cc(nc3cc2)NC(=O)C4CC4)c5
InChi:	InChI=1S/C22H21N7O3/c1-13-10-17(28(2)26-13)22(31)23-15-4-3-5-16(11-15)32-20-9-8-19-24-18(12-29(19)27-20)25-21(30)14-6-7-14/h3-5,8-12,14H,6-7H2,1-2H3,(H,23,31)(H,25,30)
Definition date:	2012-02-02
Last modified:	2013-03-01
Release date:	2013-03-06
Identifier:	N-[3-({2-[(cyclopropylcarbonyl)amino]imidazo[1,2-b]pyridazin-6-yl}oxy)phenyl]-1,3-dimethyl-1H-pyrazole-5-carboxamide

VHW

VHW
Name:	methyl (1S,3E)-3-{(2R)-2-[(1R,3aS,4E,7aR)-4-{(2Z)-2-[(3R,4S,5R)-3,5-dihydroxy-4-(3-hydroxypropoxy)-2-methylidenecyclohexylidene]ethylidene}-7a-methyloctahydro-1H-inden-1-yl]propylidene}-1-ethyl-2-oxocyclopentanecarboxylate (non-preferred name)
Formula:	C34 H50 O7
SMILES:	O=C(OC)C4(C(=O)C(=CC(C)C2CCC3C(=CC=C1/C(=C)C(O)C(OCCCO)C(O)C1)CCCC23C)CC4)CC
InChi:	InChI=1S/C34H50O7/c1-6-34(32(39)40-5)16-14-25(31(34)38)19-21(2)26-12-13-27-23(9-7-15-33(26,27)4)10-11-24-20-28(36)30(29(37)22(24)3)41-18-8-17-35/h10-11,19,21,26-30,35-37H,3,6-9,12-18,20H2,1-2,4-5H3/b23-10+,24-11-,25-19+/t21-,26-,27+,28-,29-,30+,33-,34+/m1/s1
Definition date:	2011-09-20
Last modified:	2013-03-01
Release date:	2013-03-06
Identifier:	methyl (1S,3E)-3-{(2R)-2-[(1R,3aS,4E,7aR)-4-{(2Z)-2-[(3R,4S,5R)-3,5-dihydroxy-4-(3-hydroxypropoxy)-2-methylidenecyclohexylidene]ethylidene}-7a-methyloctahydro-1H-inden-1-yl]propylidene}-1-ethyl-2-oxocyclopentanecarboxylate (non-preferred name)

KI1

KI1
Name:	1-{4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl}-3-sulfanylpropan-1-one
Formula:	C15 H17 Cl F3 N O2 S
SMILES:	O=C(N2CCC(O)(c1ccc(Cl)c(c1)C(F)(F)F)CC2)CCS
InChi:	InChI=1S/C15H17ClF3NO2S/c16-12-2-1-10(9-11(12)15(17,18)19)14(22)4-6-20(7-5-14)13(21)3-8-23/h1-2,9,22-23H,3-8H2
Definition date:	2013-01-08
Last modified:	2013-03-01
Release date:	2013-03-06
Identifier:	1-{4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl}-3-sulfanylpropan-1-one

0LR

0LR
Name:	(3R,4R)-3-(naphthalen-2-ylmethoxy)-4-phenylpiperidine
Formula:	C22 H23 N O
SMILES:	O(Cc2cc1ccccc1cc2)C4C(c3ccccc3)CCNC4
InChi:	InChI=1S/C22H23NO/c1-2-7-19(8-3-1)21-12-13-23-15-22(21)24-16-17-10-11-18-6-4-5-9-20(18)14-17/h1-11,14,21-23H,12-13,15-16H2/t21-,22+/m1/s1
Definition date:	2012-08-16
Last modified:	2013-03-01
Release date:	2013-03-06
Identifier:	(3R,4R)-3-(naphthalen-2-ylmethoxy)-4-phenylpiperidine

0LS

0LS
Name:	N-{[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl}-4-chloro-N-phenylaniline
Formula:	C24 H25 Cl N2
SMILES:	Clc1ccc(cc1)N(c2ccccc2)CC3C(CNC3)Cc4ccccc4
InChi:	InChI=1S/C24H25ClN2/c25-22-11-13-24(14-12-22)27(23-9-5-2-6-10-23)18-21-17-26-16-20(21)15-19-7-3-1-4-8-19/h1-14,20-21,26H,15-18H2/t20-,21+/m1/s1
Definition date:	2012-08-16
Last modified:	2013-03-01
Release date:	2013-03-06
Identifier:	N-{[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl}-4-chloro-N-phenylaniline

0LT

0LT
Name:	N-{[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl}-4-methoxy-3-(3-methoxypropoxy)-N-(propan-2-yl)benzamide
Formula:	C27 H38 N2 O4
SMILES:	O=C(N(C(C)C)CC1C(CNC1)Cc2ccccc2)c3ccc(OC)c(OCCCOC)c3
InChi:	InChI=1S/C27H38N2O4/c1-20(2)29(19-24-18-28-17-23(24)15-21-9-6-5-7-10-21)27(30)22-11-12-25(32-4)26(16-22)33-14-8-13-31-3/h5-7,9-12,16,20,23-24,28H,8,13-15,17-19H2,1-4H3/t23-,24+/m1/s1
Definition date:	2012-08-16
Last modified:	2013-03-01
Release date:	2013-03-06
Identifier:	N-{[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl}-4-methoxy-3-(3-methoxypropoxy)-N-(propan-2-yl)benzamide

0MF

0MF
Name:	N-[4-chloranyl-5-[4-[[3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl]piperazin-1-yl]-2-nitro-phenyl]furan-2-carboxamide
Formula:	C27 H24 Cl N5 O7
SMILES:	COc1ccccc1c2noc(C)c2C(=O)N3CCN(CC3)c4cc(NC(=O)c5occc5)c(cc4Cl)[N+]([O-])=O
InChi:	InChI=1S/C27H24ClN5O7/c1-16-24(25(30-40-16)17-6-3-4-7-22(17)38-2)27(35)32-11-9-31(10-12-32)20-15-19(21(33(36)37)14-18(20)28)29-26(34)23-8-5-13-39-23/h3-8,13-15H,9-12H2,1-2H3,(H,29,34)
Definition date:	2012-03-01
Last modified:	2013-03-01
Release date:	2013-03-06
Identifier:	N-[4-chloranyl-5-[4-[[3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl]piperazin-1-yl]-2-nitro-phenyl]furan-2-carboxamide

0MH

0MH
Name:	N-[4-chloranyl-5-[4-[[3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl]piperazin-1-yl]-2-nitro-phenyl]thiophene-2-carboxamide
Formula:	C27 H24 Cl N5 O6 S
SMILES:	COc1ccccc1c2noc(C)c2C(=O)N3CCN(CC3)c4cc(NC(=O)c5sccc5)c(cc4Cl)[N+]([O-])=O
InChi:	InChI=1S/C27H24ClN5O6S/c1-16-24(25(30-39-16)17-6-3-4-7-22(17)38-2)27(35)32-11-9-31(10-12-32)20-15-19(21(33(36)37)14-18(20)28)29-26(34)23-8-5-13-40-23/h3-8,13-15H,9-12H2,1-2H3,(H,29,34)
Definition date:	2012-03-01
Last modified:	2013-03-01
Release date:	2013-03-06
Identifier:	N-[4-chloranyl-5-[4-[[3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl]piperazin-1-yl]-2-nitro-phenyl]thiophene-2-carboxamide

0MR

0MR
Name:	N-[4-chloranyl-5-[4-[[3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl]piperazin-1-yl]-2-nitro-phenyl]pyridine-2-carboxamide
Formula:	C28 H25 Cl N6 O6
SMILES:	COc1ccccc1c2noc(C)c2C(=O)N3CCN(CC3)c4cc(NC(=O)c5ccccn5)c(cc4Cl)[N+]([O-])=O
InChi:	InChI=1S/C28H25ClN6O6/c1-17-25(26(32-41-17)18-7-3-4-9-24(18)40-2)28(37)34-13-11-33(12-14-34)22-16-21(23(35(38)39)15-19(22)29)31-27(36)20-8-5-6-10-30-20/h3-10,15-16H,11-14H2,1-2H3,(H,31,36)
Definition date:	2012-03-05
Last modified:	2013-03-01
Release date:	2013-03-06
Identifier:	N-[4-chloranyl-5-[4-[[3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl]piperazin-1-yl]-2-nitro-phenyl]pyridine-2-carboxamide

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