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0G2

0G2
Name:	3-[2-(5-phenyl-2H-thieno[3,2-c]pyrazol-3-yl)-1H-indol-6-yl]pentan-3-ol
Formula:	C24 H23 N3 O S
SMILES:	n3nc(c2cc1ccc(cc1n2)C(O)(CC)CC)c4sc(cc34)c5ccccc5
InChi:	InChI=1S/C24H23N3OS/c1-3-24(28,4-2)17-11-10-16-12-19(25-18(16)13-17)22-23-20(26-27-22)14-21(29-23)15-8-6-5-7-9-15/h5-14,25,28H,3-4H2,1-2H3,(H,26,27)
Definition date:	2012-01-05
Last modified:	2012-04-27
Identifier:	3-[2-(5-phenyl-2H-thieno[3,2-c]pyrazol-3-yl)-1H-indol-6-yl]pentan-3-ol

0JE

0JE
Name:	3-[5-(5-ethoxy-6-fluoro-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-1,1-diethylurea
Formula:	C17 H21 F N6 O2
SMILES:	O=C(Nc3c(c2nc1cc(OCC)c(F)cc1n2)nnc3)N(CC)CC
InChi:	InChI=1S/C17H21FN6O2/c1-4-24(5-2)17(25)22-13-9-19-23-15(13)16-20-11-7-10(18)14(26-6-3)8-12(11)21-16/h7-9H,4-6H2,1-3H3,(H,19,23)(H,20,21)(H,22,25)
Definition date:	2012-01-23
Last modified:	2012-04-27
Identifier:	3-[5-(5-ethoxy-6-fluoro-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-1,1-diethylurea

0LJ

0LJ
Name:	N-[(1R,2R)-2-carbamimidamido-2,3-dihydro-1H-inden-1-yl]-N'-(4-chloro-3-fluorophenyl)ethanediamide
Formula:	C18 H17 Cl F N5 O2
SMILES:	Clc1ccc(cc1F)NC(=O)C(=O)NC3c2ccccc2CC3NC(=[N@H])N
InChi:	InChI=1S/C18H17ClFN5O2/c19-12-6-5-10(8-13(12)20)23-16(26)17(27)25-15-11-4-2-1-3-9(11)7-14(15)24-18(21)22/h1-6,8,14-15H,7H2,(H,23,26)(H,25,27)(H4,21,22,24)/t14-,15-/m1/s1
Definition date:	2012-02-17
Last modified:	2012-04-27
Identifier:	N-[(1R,2R)-2-carbamimidamido-2,3-dihydro-1H-inden-1-yl]-N'-(4-chloro-3-fluorophenyl)ethanediamide

0LK

0LK
Name:	N-[(1S,2S)-2-carbamimidamido-2,3-dihydro-1H-inden-1-yl]-N'-(4-chloro-3-fluorophenyl)ethanediamide
Formula:	C18 H17 Cl F N5 O2
SMILES:	Clc1ccc(cc1F)NC(=O)C(=O)NC3c2ccccc2CC3NC(=[N@H])N
InChi:	InChI=1S/C18H17ClFN5O2/c19-12-6-5-10(8-13(12)20)23-16(26)17(27)25-15-11-4-2-1-3-9(11)7-14(15)24-18(21)22/h1-6,8,14-15H,7H2,(H,23,26)(H,25,27)(H4,21,22,24)/t14-,15-/m0/s1
Definition date:	2012-02-17
Last modified:	2012-04-27
Identifier:	N-[(1S,2S)-2-carbamimidamido-2,3-dihydro-1H-inden-1-yl]-N'-(4-chloro-3-fluorophenyl)ethanediamide

0LL

0LL
Name:	N-[(1S,2S)-2-amino-2,3-dihydro-1H-inden-1-yl]-N'-(4-chloro-3-fluorophenyl)ethanediamide
Formula:	C17 H15 Cl F N3 O2
SMILES:	Clc1ccc(cc1F)NC(=O)C(=O)NC3c2ccccc2CC3N
InChi:	InChI=1S/C17H15ClFN3O2/c18-12-6-5-10(8-13(12)19)21-16(23)17(24)22-15-11-4-2-1-3-9(11)7-14(15)20/h1-6,8,14-15H,7,20H2,(H,21,23)(H,22,24)/t14-,15-/m0/s1
Definition date:	2012-02-17
Last modified:	2012-04-27
Identifier:	N-[(1S,2S)-2-amino-2,3-dihydro-1H-inden-1-yl]-N'-(4-chloro-3-fluorophenyl)ethanediamide

0LM

0LM
Name:	N-(4-chloro-3-fluorophenyl)-N'-(1,2,2,6,6-pentamethylpiperidin-4-yl)ethanediamide
Formula:	C18 H25 Cl F N3 O2
SMILES:	Clc1ccc(cc1F)NC(=O)C(=O)NC2CC(N(C)C(C)(C)C2)(C)C
InChi:	InChI=1S/C18H25ClFN3O2/c1-17(2)9-12(10-18(3,4)23(17)5)22-16(25)15(24)21-11-6-7-13(19)14(20)8-11/h6-8,12H,9-10H2,1-5H3,(H,21,24)(H,22,25)
Definition date:	2012-02-17
Last modified:	2012-04-27
Identifier:	N-(4-chloro-3-fluorophenyl)-N'-(1,2,2,6,6-pentamethylpiperidin-4-yl)ethanediamide

2TD

2TD
Name:	tridec-12-en-2-one
Formula:	C13 H24 O
SMILES:	O=C(CCCCCCCCCC=C)C
InChi:	InChI=1S/C13H24O/c1-3-4-5-6-7-8-9-10-11-12-13(2)14/h3H,1,4-12H2,2H3
Definition date:	2008-11-05
Last modified:	2012-04-27
Identifier:	tridec-12-en-2-one

477

477
Name:	3-{2-[5-(difluoromethyl)-2H-thieno[3,2-c]pyrazol-3-yl]-1H-indol-6-yl}pentan-3-ol
Formula:	C19 H19 F2 N3 O S
SMILES:	FC(F)c3sc4c(c2cc1ccc(cc1n2)C(O)(CC)CC)nnc4c3
InChi:	InChI=1S/C19H19F2N3OS/c1-3-19(25,4-2)11-6-5-10-7-13(22-12(10)8-11)16-17-14(23-24-16)9-15(26-17)18(20)21/h5-9,18,22,25H,3-4H2,1-2H3,(H,23,24)
Definition date:	2012-01-05
Last modified:	2012-04-27
Identifier:	3-{2-[5-(difluoromethyl)-2H-thieno[3,2-c]pyrazol-3-yl]-1H-indol-6-yl}pentan-3-ol

S00

S00
Name:	N-(benzylsulfonyl)-3-cyclohexyl-D-alanyl-N-(4-carbamimidoylbenzyl)-L-prolinamide
Formula:	C29 H39 N5 O4 S
SMILES:	O=C(NCc1ccc(C(=[N@H])N)cc1)C4N(C(=O)C(NS(=O)(=O)Cc2ccccc2)CC3CCCCC3)CCC4
InChi:	InChI=1S/C29H39N5O4S/c30-27(31)24-15-13-22(14-16-24)19-32-28(35)26-12-7-17-34(26)29(36)25(18-21-8-3-1-4-9-21)33-39(37,38)20-23-10-5-2-6-11-23/h2,5-6,10-11,13-16,21,25-26,33H,1,3-4,7-9,12,17-20H2,(H3,30,31)(H,32,35)/t25-,26+/m1/s1
Definition date:	2011-04-25
Last modified:	2012-04-20
Identifier:	N-(benzylsulfonyl)-3-cyclohexyl-D-alanyl-N-(4-carbamimidoylbenzyl)-L-prolinamide

S04

S04
Name:	N-(benzylsulfonyl)-3-cyclohexyl-D-alanyl-N-[2-(aminomethyl)-5-chlorobenzyl]-L-prolinamide
Formula:	C29 H39 Cl N4 O4 S
SMILES:	O=C(NCc1cc(Cl)ccc1CN)C4N(C(=O)C(NS(=O)(=O)Cc2ccccc2)CC3CCCCC3)CCC4
InChi:	InChI=1S/C29H39ClN4O4S/c30-25-14-13-23(18-31)24(17-25)19-32-28(35)27-12-7-15-34(27)29(36)26(16-21-8-3-1-4-9-21)33-39(37,38)20-22-10-5-2-6-11-22/h2,5-6,10-11,13-14,17,21,26-27,33H,1,3-4,7-9,12,15-16,18-20,31H2,(H,32,35)/t26-,27+/m1/s1
Definition date:	2011-04-26
Last modified:	2012-04-20
Identifier:	N-(benzylsulfonyl)-3-cyclohexyl-D-alanyl-N-[2-(aminomethyl)-5-chlorobenzyl]-L-prolinamide

S28

S28
Name:	N-(benzylsulfonyl)glycyl-N-(4-carbamimidoylbenzyl)-L-prolinamide
Formula:	C22 H27 N5 O4 S
SMILES:	O=C(NCc1ccc(C(=[N@H])N)cc1)C3N(C(=O)CNS(=O)(=O)Cc2ccccc2)CCC3
InChi:	InChI=1S/C22H27N5O4S/c23-21(24)18-10-8-16(9-11-18)13-25-22(29)19-7-4-12-27(19)20(28)14-26-32(30,31)15-17-5-2-1-3-6-17/h1-3,5-6,8-11,19,26H,4,7,12-15H2,(H3,23,24)(H,25,29)/t19-/m0/s1
Definition date:	2011-04-25
Last modified:	2012-04-20
Identifier:	N-(benzylsulfonyl)glycyl-N-(4-carbamimidoylbenzyl)-L-prolinamide

S29

S29
Name:	N-(benzylsulfonyl)-D-alanyl-N-(4-carbamimidoylbenzyl)-L-prolinamide
Formula:	C23 H29 N5 O4 S
SMILES:	O=C(NCc1ccc(C(=[N@H])N)cc1)C3N(C(=O)C(NS(=O)(=O)Cc2ccccc2)C)CCC3
InChi:	InChI=1S/C23H29N5O4S/c1-16(27-33(31,32)15-18-6-3-2-4-7-18)23(30)28-13-5-8-20(28)22(29)26-14-17-9-11-19(12-10-17)21(24)25/h2-4,6-7,9-12,16,20,27H,5,8,13-15H2,1H3,(H3,24,25)(H,26,29)/t16-,20+/m1/s1
Definition date:	2011-04-25
Last modified:	2012-04-20
Identifier:	N-(benzylsulfonyl)-D-alanyl-N-(4-carbamimidoylbenzyl)-L-prolinamide

AOV

AOV
Name:	ADP ORTHOVANADATE
Formula:	C10 H17 N5 O14 P2 V
SMILES:	Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[V](O)(O)(O)=O)[CH](O)[CH]3O
InChi:	InChI=1S/C10H15N5O10P2.3H2O.O.V/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20
Definition date:	2011-03-17
Last modified:	2012-04-20
Identifier:	[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-trihydroxy-oxo-vanadium

S54

S54
Name:	N-(benzylsulfonyl)-D-valyl-N-(4-carbamimidoylbenzyl)-L-prolinamide
Formula:	C25 H33 N5 O4 S
SMILES:	O=C(NCc1ccc(C(=[N@H])N)cc1)C3N(C(=O)C(NS(=O)(=O)Cc2ccccc2)C(C)C)CCC3
InChi:	InChI=1S/C25H33N5O4S/c1-17(2)22(29-35(33,34)16-19-7-4-3-5-8-19)25(32)30-14-6-9-21(30)24(31)28-15-18-10-12-20(13-11-18)23(26)27/h3-5,7-8,10-13,17,21-22,29H,6,9,14-16H2,1-2H3,(H3,26,27)(H,28,31)/t21-,22+/m0/s1
Definition date:	2011-04-25
Last modified:	2012-04-20
Identifier:	N-(benzylsulfonyl)-D-valyl-N-(4-carbamimidoylbenzyl)-L-prolinamide

LSC

LSC
Name:	(4R,7R,18E)-4,7-dihydroxy-N,N,N-trimethyl-10-oxo-3,5,9-trioxa-4-phosphaheptacos-18-en-1-aminium 4-oxide
Formula:	C26 H53 N O7 P
SMILES:	O=C(OCC(O)COP(=O)(OCC[N+](C)(C)C)O)CCCCCCC/C=C/CCCCCCCC
InChi:	InChI=1S/C26H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h12-13,25,28H,5-11,14-24H2,1-4H3/p+1/b13-12+/t25-/m1/s1
Definition date:	2011-10-14
Last modified:	2012-04-20
Identifier:	(4R,7R,18E)-4,7-dihydroxy-N,N,N-trimethyl-10-oxo-3,5,9-trioxa-4-phosphaheptacos-18-en-1-aminium 4-oxide

RWY

RWY
Name:	2-(4-phenoxyphenoxy)ethyl thiocyanate
Formula:	C15 H13 N O2 S
SMILES:	N#CSCCOc2ccc(Oc1ccccc1)cc2
InChi:	InChI=1S/C15H13NO2S/c16-12-19-11-10-17-13-6-8-15(9-7-13)18-14-4-2-1-3-5-14/h1-9H,10-11H2
Definition date:	2011-05-11
Last modified:	2012-04-20
Identifier:	2-(4-phenoxyphenoxy)ethyl thiocyanate

JFQ

JFQ
Name:	trans-N-(3-aminopropyl)cyclohexane-1,4-diamine
Formula:	C9 H21 N3
SMILES:	N(CCCN)C1CCC(N)CC1
InChi:	InChI=1S/C9H21N3/c10-6-1-7-12-9-4-2-8(11)3-5-9/h8-9,12H,1-7,10-11H2/t8-,9-
Definition date:	2011-04-15
Last modified:	2012-04-20
Identifier:	trans-N-(3-aminopropyl)cyclohexane-1,4-diamine

Q23

Q23
Name:	(3R)-1,1-dioxido-2,3-dihydrothiophen-3-yl benzenesulfonate
Formula:	C10 H10 O5 S2
SMILES:	O=S2(=O)C=CC(OS(=O)(=O)c1ccccc1)C2
InChi:	InChI=1S/C10H10O5S2/c11-16(12)7-6-9(8-16)15-17(13,14)10-4-2-1-3-5-10/h1-7,9H,8H2/t9-/m1/s1
Definition date:	2011-04-07
Last modified:	2012-04-20
Identifier:	(3R)-1,1-dioxido-2,3-dihydrothiophen-3-yl benzenesulfonate

M31

M31
Name:	N-(benzylsulfonyl)glycyl-N-[2-(aminomethyl)-5-chlorobenzyl]-L-prolinamide
Formula:	C22 H27 Cl N4 O4 S
SMILES:	O=C(NCc1cc(Cl)ccc1CN)C3N(C(=O)CNS(=O)(=O)Cc2ccccc2)CCC3
InChi:	InChI=1S/C22H27ClN4O4S/c23-19-9-8-17(12-24)18(11-19)13-25-22(29)20-7-4-10-27(20)21(28)14-26-32(30,31)15-16-5-2-1-3-6-16/h1-3,5-6,8-9,11,20,26H,4,7,10,12-15,24H2,(H,25,29)/t20-/m0/s1
Definition date:	2011-04-25
Last modified:	2012-04-20
Identifier:	N-(benzylsulfonyl)glycyl-N-[2-(aminomethyl)-5-chlorobenzyl]-L-prolinamide

M32

M32
Name:	N-(benzylsulfonyl)-D-alanyl-N-[2-(aminomethyl)-5-chlorobenzyl]-L-prolinamide
Formula:	C23 H29 Cl N4 O4 S
SMILES:	O=C(NCc1cc(Cl)ccc1CN)C3N(C(=O)C(NS(=O)(=O)Cc2ccccc2)C)CCC3
InChi:	InChI=1S/C23H29ClN4O4S/c1-16(27-33(31,32)15-17-6-3-2-4-7-17)23(30)28-11-5-8-21(28)22(29)26-14-19-12-20(24)10-9-18(19)13-25/h2-4,6-7,9-10,12,16,21,27H,5,8,11,13-15,25H2,1H3,(H,26,29)/t16-,21+/m1/s1
Definition date:	2011-04-25
Last modified:	2012-04-20
Identifier:	N-(benzylsulfonyl)-D-alanyl-N-[2-(aminomethyl)-5-chlorobenzyl]-L-prolinamide

M41

M41
Name:	N-(benzylsulfonyl)-D-valyl-N-[2-(aminomethyl)-5-chlorobenzyl]-L-prolinamide
Formula:	C25 H33 Cl N4 O4 S
SMILES:	O=C(NCc1cc(Cl)ccc1CN)C3N(C(=O)C(NS(=O)(=O)Cc2ccccc2)C(C)C)CCC3
InChi:	InChI=1S/C25H33ClN4O4S/c1-17(2)23(29-35(33,34)16-18-7-4-3-5-8-18)25(32)30-12-6-9-22(30)24(31)28-15-20-13-21(26)11-10-19(20)14-27/h3-5,7-8,10-11,13,17,22-23,29H,6,9,12,14-16,27H2,1-2H3,(H,28,31)/t22-,23+/m0/s1
Definition date:	2011-04-25
Last modified:	2012-04-20
Identifier:	N-(benzylsulfonyl)-D-valyl-N-[2-(aminomethyl)-5-chlorobenzyl]-L-prolinamide

QPT

QPT
Name:	carboplatin
Formula:	C6 H12 N2 O4 Pt
SMILES:	N\|[Pt]1(\|N)OC(=O)C2(CCC2)C(=O)O1
InChi:	InChI=1S/C6H8O4.2H3N.Pt/c7-4(8)6(5(9)10)2-1-3-6
Definition date:	2011-09-28
Last modified:	2012-04-20
Identifier:	[7-azaniumyl-5,9-bis(oxidanylidene)-6,8-dioxa-7$l^{4}-platinaspiro[3.5]nonan-7-yl]azanium

0K0

0K0
Name:	3-amino-6-{3-[(methylsulfonyl)amino]phenyl}-N-(piperidin-4-ylmethyl)pyrazine-2-carboxamide
Formula:	C18 H24 N6 O3 S
SMILES:	O=S(=O)(Nc1cccc(c1)c3nc(C(=O)NCC2CCNCC2)c(nc3)N)C
InChi:	InChI=1S/C18H24N6O3S/c1-28(26,27)24-14-4-2-3-13(9-14)15-11-21-17(19)16(23-15)18(25)22-10-12-5-7-20-8-6-12/h2-4,9,11-12,20,24H,5-8,10H2,1H3,(H2,19,21)(H,22,25)
Definition date:	2012-01-27
Last modified:	2012-04-20
Identifier:	3-amino-6-{3-[(methylsulfonyl)amino]phenyl}-N-(piperidin-4-ylmethyl)pyrazine-2-carboxamide

0K1

0K1
Name:	3-amino-6-[3-(1-methyl-1H-pyrazol-4-yl)phenyl]-N-[(1R,2r,3S,5s,7s)-5-hydroxyadamantan-2-yl]pyrazine-2-carboxamide
Formula:	C25 H28 N6 O2
SMILES:	O=C(NC3C2CC1CC3CC(O)(C1)C2)c6nc(c5cc(c4cn(nc4)C)ccc5)cnc6N
InChi:	InChI=1S/C25H28N6O2/c1-31-13-19(11-28-31)15-3-2-4-16(7-15)20-12-27-23(26)22(29-20)24(32)30-21-17-5-14-6-18(21)10-25(33,8-14)9-17/h2-4,7,11-14,17-18,21,33H,5-6,8-10H2,1H3,(H2,26,27)(H,30,32)/t14-,17-,18+,21+,25-
Definition date:	2012-01-27
Last modified:	2012-04-20
Identifier:	3-amino-N-[(1R,2R,3S,5S,7s)-5-hydroxytricyclo[3.3.1.1~3,7~]dec-2-yl]-6-[3-(1-methyl-1H-pyrazol-4-yl)phenyl]pyrazine-2-carboxamide

0NN

0NN
Name:	1-benzyl-N-[3-(1'H,3H-spiro[2-benzofuran-1,4'-piperidin]-1'-yl)propyl]-D-prolinamide
Formula:	C27 H35 N3 O2
SMILES:	O=C(NCCCN3CCC2(OCc1c2cccc1)CC3)C5N(Cc4ccccc4)CCC5
InChi:	InChI=1S/C27H35N3O2/c31-26(25-12-6-17-30(25)20-22-8-2-1-3-9-22)28-15-7-16-29-18-13-27(14-19-29)24-11-5-4-10-23(24)21-32-27/h1-5,8-11,25H,6-7,12-21H2,(H,28,31)/t25-/m1/s1
Definition date:	2012-03-22
Last modified:	2012-04-20
Identifier:	1-benzyl-N-[3-(1'H,3H-spiro[2-benzofuran-1,4'-piperidin]-1'-yl)propyl]-D-prolinamide

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