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OPA

OPA
Name:	2-(OXALYL-AMINO)-4,7-DIHYDRO-5H-THIENO[2,3-C]PYRAN-3-CARBOXYLIC ACID
Formula:	C10 H9 N O6 S
SMILES:	O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCOC2
InChi:	InChI=1S/C10H9NO6S/c12-7(10(15)16)11-8-6(9(13)14)4-1-2-17-3-5(4)18-8/h1-3H2,(H,11,12)(H,13,14)(H,15,16)
Definition date:	2000-04-18
Last modified:	2011-06-04
Identifier:	2-[(carboxycarbonyl)amino]-4,7-dihydro-5H-thieno[2,3-c]pyran-3-carboxylic acid

SBP

SBP
Name:	[3-(1,3,2-DIOXABOROLAN-2-YLOXY)PROPYL]GUANIDINE
Formula:	C6 H15 B N3 O3
SMILES:	O(B1OCCO1)CCCNC(=[NH2+])N
InChi:	InChI=1S/C6H14BN3O3/c8-6(9)10-2-1-3-11-7-12-4-5-13-7/h1-5H2,(H4,8,9,10)/p+1
Definition date:	2004-01-26
Last modified:	2011-06-04
Identifier:	amino{[3-(1,3,2-dioxaborolan-2-yloxy)propyl]amino}methaniminium

0G
Name:	L-GUANOSINE-5'-MONOPHOSPHATE
Formula:	C10 H14 N5 O8 P
SMILES:	O=P(O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O
InChi:	InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m0/s1
Definition date:	2009-07-16
Last modified:	2011-06-04
Identifier:	2-amino-9-(5-O-phosphono-beta-L-ribofuranosyl)-1,9-dihydro-6H-purin-6-one

QQ1

QQ1
Name:	2-[3-(CYCLOHEXYLMETHYL)-5-PHENYL-IMIDAZOL-4-YL]-[1,3]THIAZOLO[4,5-E]PYRIMIDIN-7-AMINE
Formula:	C21 H22 N6 S
SMILES:	n1c(c2nc(sc2nc1)c3c(ncn3CC4CCCCC4)c5ccccc5)N
InChi:	InChI=1S/C21H22N6S/c22-19-17-20(24-12-23-19)28-21(26-17)18-16(15-9-5-2-6-10-15)25-13-27(18)11-14-7-3-1-4-8-14/h2,5-6,9-10,12-14H,1,3-4,7-8,11H2,(H2,22,23,24)
Definition date:	2009-08-18
Last modified:	2011-06-04
Identifier:	2-[1-(cyclohexylmethyl)-4-phenyl-1H-imidazol-5-yl][1,3]thiazolo[5,4-d]pyrimidin-7-amine

QQ2

QQ2
Name:	[(2-CHLORO-5-METHYLPHENYL){6-[(4-{[(2R)-3-(DIMETHYLAMINO)-2-HYDROXYPROPYL]OXY}PHENYL)AMINO]PYRIMIDIN-4-YL}AMINO]ACETONITRILE
Formula:	C24 H27 Cl N6 O2
SMILES:	Clc1ccc(cc1N(c3ncnc(Nc2ccc(OCC(O)CN(C)C)cc2)c3)CC#N)C
InChi:	InChI=1S/C24H27ClN6O2/c1-17-4-9-21(25)22(12-17)31(11-10-26)24-13-23(27-16-28-24)29-18-5-7-20(8-6-18)33-15-19(32)14-30(2)3/h4-9,12-13,16,19,32H,11,14-15H2,1-3H3,(H,27,28,29)/t19-/m1/s1
Definition date:	2006-06-26
Last modified:	2011-06-04
Identifier:	[(2-chloro-5-methylphenyl){6-[(4-{[(2R)-3-(dimethylamino)-2-hydroxypropyl]oxy}phenyl)amino]pyrimidin-4-yl}amino]acetonitrile

R52

R52
Name:	5-O-phosphono-D-ribose
Formula:	C5 H11 O8 P
SMILES:	O=P(O)(O)OCC(O)C(O)C(O)C=O
InChi:	InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H2,10,11,12)/t3-,4+,5-/m0/s1
Definition date:	2008-06-10
Last modified:	2011-06-04
Identifier:	5-O-phosphono-D-ribose

KJZ

KJZ
Name:	[(2E)-1-{4-[(2-chlorophenyl)amino]-4-oxobutanoyl}-2-(naphthalen-1-ylmethylidene)hydrazino]acetic acid
Formula:	C23 H20 Cl N3 O4
SMILES:	Clc3ccccc3NC(=O)CCC(=O)N(/N=C/c2c1ccccc1ccc2)CC(=O)O
InChi:	InChI=1S/C23H20ClN3O4/c24-19-10-3-4-11-20(19)26-21(28)12-13-22(29)27(15-23(30)31)25-14-17-8-5-7-16-6-1-2-9-18(16)17/h1-11,14H,12-13,15H2,(H,26,28)(H,30,31)/b25-14+
Definition date:	2010-04-21
Last modified:	2011-06-04
Identifier:	[(2E)-1-{4-[(2-chlorophenyl)amino]-4-oxobutanoyl}-2-(naphthalen-1-ylmethylidene)hydrazinyl]acetic acid

R56

R56
Name:	5-OXO-6-PHENYLMETHANESULFONYLAMINO-HEXAHYDRO-THIAZOLO[3,2-A]PYRIDINE-3-CARBOXYLIC ACID (3-GUANIDINO-PROPYL)-AMIDE
Formula:	C19 H28 N6 O4 S2
SMILES:	O=S(=O)(NC2C(=O)N1C(SCC1C(=O)NCCCNC(=[N@H])N)CC2)Cc3ccccc3
InChi:	InChI=1S/C19H28N6O4S2/c20-19(21)23-10-4-9-22-17(26)15-11-30-16-8-7-14(18(27)25(15)16)24-31(28,29)12-13-5-2-1-3-6-13/h1-3,5-6,14-16,24H,4,7-12H2,(H,22,26)(H4,20,21,23)/t14-,15+,16+/m1/s1
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	(3R,6R,8aS)-6-[(benzylsulfonyl)amino]-N-(3-carbamimidamidopropyl)-5-oxohexahydro-5H-[1,3]thiazolo[3,2-a]pyridine-3-carboxamide

QQ7

QQ7
Name:	cucurbit[7]uril
Formula:	C42 H42 N28 O14
SMILES:	O=C1[N]2C[N]3C4C5[N](C[N]6C7C8[N](C[N]9C%10C%11[N](C[N]%12C%13C%14[N](C[N]%15C%16C%17[N](C[N]%18C%19C%20[N](C[N]1C%21C2N%22CN4C(=O)N5CN7C(=O)N8CN%10C(=O)N%11CN%13C(=O)N%14CN%16C(=O)N%17CN%19C(=O)N%20CN%21C%22=O)C%18=O)C%15=O)C%12=O)C9=O)C6=O)C3=O
InChi:	InChI=1S/C42H42N28O14/c71-29-43-1-44-16-18-48(30(44)72)4-52-20-22-56(34(52)76)8-60-24-26-64(38(60)80)12-68-28-27-67(41(68)83)11-63-25-23-59(37(63)79)7-55-21-19-51(33(55)75)3-47(29)17-15(43)45-2-46(16)32(74)50(18)6-54(20)36(78)58(22)10-62(24)40(82)66(26)14-70(28)42(84)69(27)13-65(25)39(81)61(23)9-57(21)35(77)53(19)5-49(17)31(45)73/h15-28H,1-14H2/t15-,16+,17+,18-,19-,20+,21+,22-,23-,24+,25+,26-,27-,28+
Definition date:	2010-02-01
Last modified:	2011-06-04

SBZ

SBZ
Name:	[4-(1,3,2-DIOXABOROLAN-2-YLOXY)METHYL]BENZAMIDINE
Formula:	C10 H14 B N2 O3
SMILES:	O(B1OCCO1)Cc2ccc(C(=[NH2+])N)cc2
InChi:	InChI=1S/C10H13BN2O3/c12-10(13)9-3-1-8(2-4-9)7-16-11-14-5-6-15-11/h1-4H,5-7H2,(H3,12,13)/p+1
Definition date:	2004-02-02
Last modified:	2011-06-04
Identifier:	amino{4-[(1,3,2-dioxaborolan-2-yloxy)methyl]phenyl}methaniminium

SC
Name:	2-DEOXY-CYTIDINE-5'-THIOPHOSPHORATE
Formula:	C9 H14 N3 O6 P S
SMILES:	O=C1N=C(N)C=CN1C2OC(C(O)C2)COP(=S)(O)O
InChi:	InChI=1S/C9H14N3O6PS/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(18-8)4-17-19(15,16)20/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,20)/t5-,6+,8+/m0/s1
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	2'-deoxy-5'-O-thiophosphonocytidine

OPN

OPN
Name:	{(2-AMINO-ETHYL)-[2-(2-OXO-1,2-DIHYDRO-[1,8]NAPHTHYRIDIN-3-YL)-ACETYL]-AMINO}-ACETIC ACID
Formula:	C14 H17 N4 O4
SMILES:	O=C(O)CN(C(=O)CC2=Cc1c(nccc1)NC2=O)CC[NH3+]
InChi:	InChI=1S/C14H16N4O4/c15-3-5-18(8-12(20)21)11(19)7-10-6-9-2-1-4-16-13(9)17-14(10)22/h1-2,4,6H,3,5,7-8,15H2,(H,20,21)(H,16,17,22)/p+1
Definition date:	2001-02-12
Last modified:	2011-06-04
Identifier:	2-{(carboxymethyl)[(2-oxo-1,2-dihydro-1,8-naphthyridin-3-yl)acetyl]amino}ethanaminium

OPP

OPP
Name:	1-[PYRROL-1-YL-2,5-DIONE-METHOXYMETHYL]-PYRROLE-2,5-DIONE
Formula:	C10 H8 N2 O5
SMILES:	O=C1N(C(=O)C=C1)COCN2C(=O)C=CC2=O
InChi:	InChI=1S/C10H8N2O5/c13-7-1-2-8(14)11(7)5-17-6-12-9(15)3-4-10(12)16/h1-4H,5-6H2
Definition date:	2001-09-06
Last modified:	2011-06-04
Identifier:	1,1'-(oxydimethanediyl)bis(1H-pyrrole-2,5-dione)

SC4

SC4
Name:	1[2-CHLORO-4-METHOXY-PHENYL-OXYMETHYL]-4-[2,6-DICHLORO-PHENYL-OXYMETHYL]-BENZENE
Formula:	C21 H17 Cl3 O3
SMILES:	Clc3cccc(Cl)c3OCc1ccc(cc1)COc2ccc(OC)cc2Cl
InChi:	InChI=1S/C21H17Cl3O3/c1-25-16-9-10-20(19(24)11-16)26-12-14-5-7-15(8-6-14)13-27-21-17(22)3-2-4-18(21)23/h2-11H,12-13H2,1H3
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	1,3-dichloro-2-({4-[(2-chloro-4-methoxyphenoxy)methyl]benzyl}oxy)benzene

SC6

SC6
Name:	N-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-HYDROXY-2-[(2R,4R)-4-PHENOXYPYRROLIDIN-2-YL]ETHYL}-3-{[(2R)-2-(METHOXYMETHYL)PYRROLIDIN-1-YL]CARBONYL}-5-METHYLBENZAMIDE
Formula:	C34 H39 F2 N3 O5
SMILES:	O=C(N1CCCC1COC)c2cc(cc(c2)C)C(=O)NC(Cc3cc(F)cc(F)c3)C(O)C5NCC(Oc4ccccc4)C5
InChi:	InChI=1S/C34H39F2N3O5/c1-21-11-23(16-24(12-21)34(42)39-10-6-7-27(39)20-43-2)33(41)38-31(15-22-13-25(35)17-26(36)14-22)32(40)30-18-29(19-37-30)44-28-8-4-3-5-9-28/h3-5,8-9,11-14,16-17,27,29-32,37,40H,6-7,10,15,18-20H2,1-2H3,(H,38,41)/t27-,29-,30-,31+,32-/m1/s1
Definition date:	2007-07-26
Last modified:	2011-06-04
Identifier:	N-{(1S,2R)-1-(3,5-difluorobenzyl)-2-hydroxy-2-[(2R,4R)-4-phenoxypyrrolidin-2-yl]ethyl}-3-{[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]carbonyl}-5-methylbenzamide

SC7

SC7
Name:	N'-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-[(2R,4S)-4-ETHOXYPIPERIDIN-2-YL]-2-HYDROXYETHYL}-5-METHYL-N,N-DIPROPYLISOPHTHALAMIDE
Formula:	C31 H43 F2 N3 O4
SMILES:	O=C(N(CCC)CCC)c1cc(cc(c1)C)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C3NCCC(OCC)C3
InChi:	InChI=1S/C31H43F2N3O4/c1-5-10-36(11-6-2)31(39)23-13-20(4)12-22(17-23)30(38)35-28(16-21-14-24(32)18-25(33)15-21)29(37)27-19-26(40-7-3)8-9-34-27/h12-15,17-18,26-29,34,37H,5-11,16,19H2,1-4H3,(H,35,38)/t26-,27+,28-,29+/m0/s1
Definition date:	2007-07-26
Last modified:	2011-06-04
Identifier:	N'-{(1S,2R)-1-(3,5-difluorobenzyl)-2-[(2R,4S)-4-ethoxypiperidin-2-yl]-2-hydroxyethyl}-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide

OPT

OPT
Name:	S-benzyl-N-(biphenyl-4-ylacetyl)-L-cysteinyl-N~5~-(diaminomethyl)-D-ornithyl-N-(2-phenylethyl)-L-tyrosinamide
Formula:	C47 H55 N7 O5 S
SMILES:	O=C(NC(C(=O)NC(C(=O)NC(C(=O)NCCc1ccccc1)Cc2ccc(O)cc2)CCCNC(N)N)CSCc3ccccc3)Cc5ccc(c4ccccc4)cc5
InChi:	InChI=1S/C47H55N7O5S/c48-47(49)51-27-10-17-40(45(58)54-41(29-34-20-24-39(55)25-21-34)44(57)50-28-26-33-11-4-1-5-12-33)53-46(59)42(32-60-31-36-13-6-2-7-14-36)52-43(56)30-35-18-22-38(23-19-35)37-15-8-3-9-16-37/h1-9,11-16,18-25,40-42,47,51,55H,10,17,26-32,48-49H2,(H,50,57)(H,52,56)(H,53,59)(H,54,58)/t40-,41+,42+/m1/s1
Definition date:	2007-11-13
Last modified:	2011-06-04
Identifier:	S-benzyl-N-(biphenyl-4-ylacetyl)-L-cysteinyl-N~5~-(diaminomethyl)-D-ornithyl-N-(2-phenylethyl)-L-tyrosinamide

809

809
Name:	4-(2-chlorophenyl)-8-(2-hydroxyethyl)-6-methylpyrrolo[3,4-e]indole-1,3(2H,6H)-dione
Formula:	C19 H15 Cl N2 O3
SMILES:	Clc4ccccc4c2c1C(=O)NC(=O)c1c3c(c2)n(cc3CCO)C
InChi:	InChI=1S/C19H15ClN2O3/c1-22-9-10(6-7-23)15-14(22)8-12(11-4-2-3-5-13(11)20)16-17(15)19(25)21-18(16)24/h2-5,8-9,23H,6-7H2,1H3,(H,21,24,25)
Definition date:	2008-04-09
Last modified:	2011-06-04
Identifier:	4-(2-chlorophenyl)-8-(2-hydroxyethyl)-6-methylpyrrolo[3,4-e]indole-1,3(2H,6H)-dione

SC8

SC8
Name:	5-(2,3-dichlorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
Formula:	C18 H13 Cl2 N5
SMILES:	Clc4cccc(c2nc1ccnn1c(c2)NCc3ccncc3)c4Cl
InChi:	InChI=1S/C18H13Cl2N5/c19-14-3-1-2-13(18(14)20)15-10-17(25-16(24-15)6-9-23-25)22-11-12-4-7-21-8-5-12/h1-10,22H,11H2
Definition date:	2007-09-20
Last modified:	2011-06-04
Identifier:	5-(2,3-dichlorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

SC9

SC9
Name:	6-(2-fluorophenyl)-N-(pyridin-3-ylmethyl)imidazo[1,2-a]pyrazin-8-amine
Formula:	C18 H14 F N5
SMILES:	Fc4ccccc4c1nc(c2nccn2c1)NCc3cccnc3
InChi:	InChI=1S/C18H14FN5/c19-15-6-2-1-5-14(15)16-12-24-9-8-21-18(24)17(23-16)22-11-13-4-3-7-20-10-13/h1-10,12H,11H2,(H,22,23)
Definition date:	2007-09-20
Last modified:	2011-06-04
Identifier:	6-(2-fluorophenyl)-N-(pyridin-3-ylmethyl)imidazo[1,2-a]pyrazin-8-amine

80A

80A
Name:	(R)-pyridin-4-yl[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanol
Formula:	C18 H22 N2 O2
SMILES:	O(c1ccc(cc1)C(O)c2ccncc2)CCN3CCCC3
InChi:	InChI=1S/C18H22N2O2/c21-18(16-7-9-19-10-8-16)15-3-5-17(6-4-15)22-14-13-20-11-1-2-12-20/h3-10,18,21H,1-2,11-14H2/t18-/m1/s1
Definition date:	2009-01-20
Last modified:	2011-06-04
Identifier:	(R)-pyridin-4-yl[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanol

SCA

SCA
Name:	SUCCINYL-COENZYME A
Formula:	C25 H40 N7 O19 P3 S
SMILES:	O=C(O)CCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
InChi:	InChI=1S/C25H40N7O19P3S/c1-25(2,20(38)23(39)28-6-5-14(33)27-7-8-55-16(36)4-3-15(34)35)10-48-54(45,46)51-53(43,44)47-9-13-19(50-52(40,41)42)18(37)24(49-13)32-12-31-17-21(26)29-11-30-22(17)32/h11-13,18-20,24,37-38H,3-10H2,1-2H3,(H,27,33)(H,28,39)(H,34,35)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/t13-,18-,19-,20+,24-/m1/s1
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	(3R,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphadocosan-22-oic acid 3,5-dioxide (non-preferred name)

SCD

SCD
Name:	SUCCINYL(CARBADETHIA)-COENZYME A
Formula:	C26 H42 N7 O19 P3
SMILES:	O=C(O)CCC(=O)CCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
InChi:	InChI=1S/C26H42N7O19P3/c1-26(2,21(39)24(40)29-9-7-16(35)28-8-3-4-14(34)5-6-17(36)37)11-49-55(46,47)52-54(44,45)48-10-15-20(51-53(41,42)43)19(38)25(50-15)33-13-32-18-22(27)30-12-31-23(18)33/h12-13,15,19-21,25,38-39H,3-11H2,1-2H3,(H,28,35)(H,29,40)(H,36,37)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/t15-,19-,20-,21+,25-/m1/s1
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	(3S,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-10,14,19-trioxo-2,4,6-trioxa-11,15-diaza-3,5-diphosphadocosan-22-oic acid 3,5-dioxide (non-preferred name)

80G

80G
Name:	1-(4-thiophen-2-ylphenyl)methanamine
Formula:	C11 H11 N S
SMILES:	s2c(c1ccc(cc1)CN)ccc2
InChi:	InChI=1S/C11H11NS/c12-8-9-3-5-10(6-4-9)11-2-1-7-13-11/h1-7H,8,12H2
Definition date:	2009-01-20
Last modified:	2011-06-04
Identifier:	1-(4-thiophen-2-ylphenyl)methanamine

SCF

SCF
Name:	5-(2-fluorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
Formula:	C18 H14 F N5
SMILES:	Fc4ccccc4c2nc1ccnn1c(c2)NCc3ccncc3
InChi:	InChI=1S/C18H14FN5/c19-15-4-2-1-3-14(15)16-11-18(24-17(23-16)7-10-22-24)21-12-13-5-8-20-9-6-13/h1-11,21H,12H2
Definition date:	2007-09-20
Last modified:	2011-06-04
Identifier:	5-(2-fluorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

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