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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

08Q

08Q
Name:	5'-O-{(S)-hydroxy[(2-sulfanylethyl)amino]phosphoryl}thymidine
Formula:	C12 H20 N3 O7 P S
SMILES:	O=P(O)(OCC2OC(N1C(=O)NC(=O)C(=C1)C)CC2O)NCCS
InChi:	InChI=1S/C12H20N3O7PS/c1-7-5-15(12(18)14-11(7)17)10-4-8(16)9(22-10)6-21-23(19,20)13-2-3-24/h5,8-10,16,24H,2-4,6H2,1H3,(H2,13,19,20)(H,14,17,18)/t8-,9+,10-/m0/s1
Definition date:	2011-10-15
Last modified:	2012-04-20
Identifier:	5'-O-{(S)-hydroxy[(2-sulfanylethyl)amino]phosphoryl}thymidine

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

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

0JO

0JO
Name:	2-{[(E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}prop-2-enoic acid
Formula:	C11 H13 N2 O7 P
SMILES:	O=P(O)(O)OCc1cnc(c(O)c1/C=N/C(=C)C(=O)O)C
InChi:	InChI=1S/C11H13N2O7P/c1-6-10(14)9(4-13-7(2)11(15)16)8(3-12-6)5-20-21(17,18)19/h3-4,14H,2,5H2,1H3,(H,15,16)(H2,17,18,19)/b13-4+
Definition date:	2012-01-24
Last modified:	2012-04-20
Identifier:	2-{[(E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}prop-2-enoic acid

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

0OE

0OE
Name:	4-{2-[5-(3-chlorophenyl)-1H-pyrazol-4-yl]-1-[3-(1H-imidazol-1-yl)propyl]-1H-benzimidazol-5-yl}benzoic acid
Formula:	C29 H23 Cl N6 O2
SMILES:	O=C(O)c1ccc(cc1)c3cc2nc(n(c2cc3)CCCn4ccnc4)c6c(c5cccc(Cl)c5)nnc6
InChi:	InChI=1S/C29H23ClN6O2/c30-23-4-1-3-22(15-23)27-24(17-32-34-27)28-33-25-16-21(19-5-7-20(8-6-19)29(37)38)9-10-26(25)36(28)13-2-12-35-14-11-31-18-35/h1,3-11,14-18H,2,12-13H2,(H,32,34)(H,37,38)
Definition date:	2012-04-03
Last modified:	2012-04-20
Identifier:	4-{2-[5-(3-chlorophenyl)-1H-pyrazol-4-yl]-1-[3-(1H-imidazol-1-yl)propyl]-1H-benzimidazol-5-yl}benzoic acid

0OF

0OF
Name:	(3S)-1-ethyl-3-[3-hydroxy-5-(pyridin-3-yl)phenyl]-5-phenyl-7-(trifluoromethyl)-1H-1,5-benzodiazepine-2,4(3H,5H)-dione
Formula:	C29 H22 F3 N3 O3
SMILES:	FC(F)(F)c5ccc1c(N(C(=O)C(C(=O)N1CC)c3cc(c2cccnc2)cc(O)c3)c4ccccc4)c5
InChi:	InChI=1S/C29H22F3N3O3/c1-2-34-24-11-10-21(29(30,31)32)16-25(24)35(22-8-4-3-5-9-22)28(38)26(27(34)37)20-13-19(14-23(36)15-20)18-7-6-12-33-17-18/h3-17,26,36H,2H2,1H3/t26-/m0/s1
Definition date:	2012-04-03
Last modified:	2012-04-20
Identifier:	(3S)-1-ethyl-3-[3-hydroxy-5-(pyridin-3-yl)phenyl]-5-phenyl-7-(trifluoromethyl)-1H-1,5-benzodiazepine-2,4(3H,5H)-dione

0OG

0OG
Name:	3-{5-[3-ethyl-5-(5-methylfuran-2-yl)-1H-pyrazol-1-yl]-1-[(6-oxo-1,6-dihydropyridin-3-yl)methyl]-1H-benzimidazol-2-yl}-4-hydroxybenzoic acid
Formula:	C30 H25 N5 O5
SMILES:	O=C(O)c1cc(c(O)cc1)c5nc4c(ccc(n2nc(cc2c3oc(cc3)C)CC)c4)n5CC=6C=CC(=O)NC=6
InChi:	InChI=1S/C30H25N5O5/c1-3-20-13-25(27-10-4-17(2)40-27)35(33-20)21-7-8-24-23(14-21)32-29(22-12-19(30(38)39)6-9-26(22)36)34(24)16-18-5-11-28(37)31-15-18/h4-15,36H,3,16H2,1-2H3,(H,31,37)(H,38,39)
Definition date:	2012-04-03
Last modified:	2012-04-20
Identifier:	3-{5-[3-ethyl-5-(5-methylfuran-2-yl)-1H-pyrazol-1-yl]-1-[(6-oxo-1,6-dihydropyridin-3-yl)methyl]-1H-benzimidazol-2-yl}-4-hydroxybenzoic acid

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

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

3KP

3KP
Name:	1,2,3-trichloropropane
Formula:	C3 H5 Cl3
SMILES:	ClCC(Cl)CCl
InChi:	InChI=1S/C3H5Cl3/c4-1-3(6)2-5/h3H,1-2H2
Definition date:	2011-04-25
Last modified:	2012-04-20
Identifier:	1,2,3-trichloropropane

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

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

091

091
Name:	(3S)-spiro[indole-3,3'-pyrrolidin]-2(1H)-one
Formula:	C11 H12 N2 O
SMILES:	O=C2Nc1c(cccc1)C23CCNC3
InChi:	InChI=1S/C11H12N2O/c14-10-11(5-6-12-7-11)8-3-1-2-4-9(8)13-10/h1-4,12H,5-7H2,(H,13,14)/t11-/m1/s1
Definition date:	2011-11-01
Last modified:	2012-04-13
Identifier:	(3S)-spiro[indole-3,3'-pyrrolidin]-2(1H)-one

092

092
Name:	methyl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate
Formula:	C13 H14 N2 O3
SMILES:	O=C(OC)C3NCC1(c2c(NC1=O)cccc2)C3
InChi:	InChI=1S/C13H14N2O3/c1-18-11(16)10-6-13(7-14-10)8-4-2-3-5-9(8)15-12(13)17/h2-5,10,14H,6-7H2,1H3,(H,15,17)/t10-,13-/m1/s1
Definition date:	2011-11-01
Last modified:	2012-04-13
Identifier:	methyl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate

095

095
Name:	tetrahydro-2H-pyran-4-yl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate
Formula:	C17 H20 N2 O4
SMILES:	O=C(OC1CCOCC1)C4NCC3(c2ccccc2NC3=O)C4
InChi:	InChI=1S/C17H20N2O4/c20-15(23-11-5-7-22-8-6-11)14-9-17(10-18-14)12-3-1-2-4-13(12)19-16(17)21/h1-4,11,14,18H,5-10H2,(H,19,21)/t14-,17-/m1/s1
Definition date:	2011-11-01
Last modified:	2012-04-13
Identifier:	tetrahydro-2H-pyran-4-yl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate

09A

09A
Name:	benzyl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate
Formula:	C19 H18 N2 O3
SMILES:	O=C(OCc1ccccc1)C4NCC2(c3c(NC2=O)cccc3)C4
InChi:	InChI=1S/C19H18N2O3/c22-17(24-11-13-6-2-1-3-7-13)16-10-19(12-20-16)14-8-4-5-9-15(14)21-18(19)23/h1-9,16,20H,10-12H2,(H,21,23)/t16-,19-/m1/s1
Definition date:	2011-11-01
Last modified:	2012-04-13
Identifier:	benzyl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate

09B

09B
Name:	4-cyanobenzyl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate
Formula:	C20 H17 N3 O3
SMILES:	N#Cc1ccc(cc1)COC(=O)C4NCC2(c3c(NC2=O)cccc3)C4
InChi:	InChI=1S/C20H17N3O3/c21-10-13-5-7-14(8-6-13)11-26-18(24)17-9-20(12-22-17)15-3-1-2-4-16(15)23-19(20)25/h1-8,17,22H,9,11-12H2,(H,23,25)/t17-,20-/m1/s1
Definition date:	2011-11-01
Last modified:	2012-04-13
Identifier:	4-cyanobenzyl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate

09D

09D
Name:	(4S)-6-bromo-3,4-dihydro-2H-thiochromen-4-yl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate
Formula:	C21 H19 Br N2 O3 S
SMILES:	O=C2Nc1ccccc1C23CC(NC3)C(=O)OC4c5c(SCC4)ccc(Br)c5
InChi:	InChI=1S/C21H19BrN2O3S/c22-12-5-6-18-13(9-12)17(7-8-28-18)27-19(25)16-10-21(11-23-16)14-3-1-2-4-15(14)24-20(21)26/h1-6,9,16-17,23H,7-8,10-11H2,(H,24,26)/t16-,17+,21-/m1/s1
Definition date:	2011-11-01
Last modified:	2012-04-13
Identifier:	(4S)-6-bromo-3,4-dihydro-2H-thiochromen-4-yl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate

09E

09E
Name:	(4S)-6-bromo-1,1-dioxido-3,4-dihydro-2H-thiochromen-4-yl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate
Formula:	C21 H19 Br N2 O5 S
SMILES:	O=C2Nc1ccccc1C23CC(NC3)C(=O)OC5c4c(ccc(Br)c4)S(=O)(=O)CC5
InChi:	InChI=1S/C21H19BrN2O5S/c22-12-5-6-18-13(9-12)17(7-8-30(18,27)28)29-19(25)16-10-21(11-23-16)14-3-1-2-4-15(14)24-20(21)26/h1-6,9,16-17,23H,7-8,10-11H2,(H,24,26)/t16-,17+,21-/m1/s1
Definition date:	2011-11-01
Last modified:	2012-04-13
Identifier:	(4S)-6-bromo-1,1-dioxido-3,4-dihydro-2H-thiochromen-4-yl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate

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