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MM0
MM0
Name:N,N'-(dibenzo[b,j][1,7]phenanthroline-2,10-diyldimethanediyl)dipropan-1-amine
Formula:C28 H30 N4
SMILES:n3c2c1cc5cc(ccc5nc1ccc2cc4c3ccc(c4)CNCCC)CNCCC
InChi:InChI=1S/C28H30N4/c1-3-11-29-17-19-6-9-26-22(13-19)15-21-7-10-27-24(28(21)32-26)16-23-14-20(18-30-12-4-2)5-8-25(23)31-27/h5-10,13-16,29-30H,3-4,11-12,17-18H2,1-2H3
Definition date:2007-11-27
Last modified:2011-06-04
Identifier:N,N'-(dibenzo[b,j][1,7]phenanthroline-2,10-diyldimethanediyl)dipropan-1-amine
K51
K51
Name:4-(6-{[(1S)-1-(HYDROXYMETHYL)-2-METHYLPROPYL]AMINO}IMIDAZO[1,2-B]PYRIDAZIN-3-YL)BENZONITRILE
Formula:C18 H19 N5 O
SMILES:N#Cc3ccc(c1cnc2ccc(nn12)NC(C(C)C)CO)cc3
InChi:InChI=1S/C18H19N5O/c1-12(2)15(11-24)21-17-7-8-18-20-10-16(23(18)22-17)14-5-3-13(9-19)4-6-14/h3-8,10,12,15,24H,11H2,1-2H3,(H,21,22)/t15-/m1/s1
Definition date:2007-05-21
Last modified:2011-06-04
Identifier:4-(6-{[(1S)-1-(hydroxymethyl)-2-methylpropyl]amino}imidazo[1,2-b]pyridazin-3-yl)benzonitrile
PIQ
PIQ
Name:2-AMINO-1-METHYL-6-PHENYLIMIDAZO[4,5-B]PYRIDINE
Formula:C13 H12 N4
SMILES:n1cc(cc2c1nc(n2C)N)c3ccccc3
InChi:InChI=1S/C13H12N4/c1-17-11-7-10(9-5-3-2-4-6-9)8-15-12(11)16-13(17)14/h2-8H,1H3,(H2,14,15,16)
Definition date:2001-01-31
Last modified:2011-06-04
Identifier:1-methyl-6-phenyl-1H-imidazo[4,5-b]pyridin-2-amine
N1H
N1H
Name:{5-(5-AMINO-1H-PYRROLO[3,2-B]PYRIDIN-2-YL)-6-HYDROXY-3'-NITRO-BIPHENYL-3-YL]-ACETIC ACID
Formula:C21 H16 N4 O5
SMILES:[O-][N+](=O)c1cccc(c1)c4cc(cc(c3cc2nc(ccc2n3)N)c4O)CC(=O)O
InChi:InChI=1S/C21H16N4O5/c22-19-5-4-16-18(24-19)10-17(23-16)15-7-11(8-20(26)27)6-14(21(15)28)12-2-1-3-13(9-12)25(29)30/h1-7,9-10,23,28H,8H2,(H2,22,24)(H,26,27)
Definition date:2005-12-19
Last modified:2011-06-04
Identifier:[5-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-6-hydroxy-3'-nitrobiphenyl-3-yl]acetic acid
RIF
RIF
Name:RIFAMYCIN CGP 4832
Formula:C49 H65 N3 O15
SMILES:O=C(OCC(=O)OC5C(C)C(OC)C=COC2(OC=1C(=C(O)C3C(O)=C(C(=C(O)C3C=1C2=O)N4CCOCC4)NC(=O)C(=CC=CC(C)C(O)C(C)C(O)C5C)C)C)C)CC6=CN(C=CC6)C
InChi:InChI=1S/C49H65N3O15/c1-25-12-10-13-26(2)48(61)50-38-39(52-17-20-63-21-18-52)44(59)35-36(43(38)58)42(57)30(6)46-37(35)47(60)49(7,67-46)65-19-15-32(62-9)27(3)45(29(5)41(56)28(4)40(25)55)66-34(54)24-64-33(53)22-31-14-11-16-51(8)23-31/h10-13,15-16,19,23,25,27-29,32,35-36,40-41,45,55-59H,14,17-18,20-22,24H2,1-9H3,(H,50,61)/b12-10+,19-15+,26-13-/t25-,27+,28+,29+,32-,35?,36+,40-,41+,45+,49-/m0/s1
Definition date:2000-08-21
Last modified:2011-06-04
Identifier:2-oxo-2-{[(2S,5aR,9aR,12Z,14E,16S,17S,18R,19R,20R,21S,22R,23S,24E)-5,6,9,17,19-pentahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-8-morpholin-4-yl-1,11-dioxo-1,2,5a,9a-tetrahydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan-21-yl]oxy}ethyl (1-methyl-1,4-dihydropyridin-3-yl)acetate
MMG
MMG
Name:4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid
Formula:C20 H14 N2 O2
SMILES:O=C(O)c4ccc(c2c1cc(cnc1nc2)c3ccccc3)cc4
InChi:InChI=1S/C20H14N2O2/c23-20(24)15-8-6-14(7-9-15)18-12-22-19-17(18)10-16(11-21-19)13-4-2-1-3-5-13/h1-12H,(H,21,22)(H,23,24)
Definition date:2009-05-14
Last modified:2011-06-04
Identifier:4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid
MNG
MNG
Name:MENOGARIL
Formula:C28 H31 N O10
SMILES:O=C4c3c(O)cc1c(OC2OC1(C(O)C(N(C)C)C2O)C)c3C(=O)c5cc6c(c(O)c45)C(OC)CC(O)(C)C6
InChi:InChI=1S/C28H31NO10/c1-27(36)8-10-6-11-16(21(32)15(10)14(9-27)37-5)22(33)17-13(30)7-12-24(18(17)20(11)31)38-26-23(34)19(29(3)4)25(35)28(12,2)39-26/h6-7,14,19,23,25-26,30,32,34-36H,8-9H2,1-5H3/t14-,19+,23+,25-,26-,27-,28-/m1/s1
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:(2R,3S,4R,5R,6R,11R,13R)-4-(dimethylamino)-3,5,8,10,13-pentahydroxy-11-methoxy-6,13-dimethyl-3,4,5,6,11,12,13,14-octahydro-2H-2,6-epoxytetraceno[1,2-b]oxocine-9,16-dione
CID
CID
Name:6-(4-CHLOROPHENYL)IMIDAZO[2,1-B][1,3]THIAZOLE-5-CARBALDEHYDE O-(3,4-DICHLOROBENZYL)OXIME
Formula:C19 H12 Cl3 N3 O S
SMILES:Clc1ccc(cc1Cl)CON=Cc3n4ccsc4nc3c2ccc(Cl)cc2
InChi:InChI=1S/C19H12Cl3N3OS/c20-14-4-2-13(3-5-14)18-17(25-7-8-27-19(25)24-18)10-23-26-11-12-1-6-15(21)16(22)9-12/h1-10H,11H2/b23-10+
Definition date:2004-11-17
Last modified:2011-06-04
Identifier:6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde O-(3,4-dichlorobenzyl)oxime
BBQ
BBQ
Name:CYCLOPENTYL N-[(2S)-1-[(2S,4R)-2-[[(4R)-8-HYDROXY-1,6,10-TRIOXA-5$L^{4}-BORASPIRO[4.5]DECAN-4-YL]CARBAMOYL]-4-ISOQUINOLIN-1-YLOXY-PYRROLIDIN-1-YL]-3,3-DIMETHYL-1-OXO-BUTAN-2-YL]CARBAMATE
Formula:C32 H44 B N4 O9
SMILES:CC(C)(C)[CH](NC(=O)OC1CCCC1)C(=O)N2C[CH](C[CH]2C(=O)N[CH]3CCO[B]34OC[CH](O)CO4)Oc5nccc6ccccc56
InChi:InChI=1S/C32H44BN4O9/c1-32(2,3)27(36-31(41)46-22-9-5-6-10-22)30(40)37-17-23(45-29-24-11-7-4-8-20(24)12-14-34-29)16-25(37)28(39)35-26-13-15-42-33(26)43-18-21(38)19-44-33/h4,7-8,11-12,14,21-23,25-27,38H,5-6,9-10,13,15-19H2,1-3H3,(H,35,39)(H,36,41)/t23-,25+,26+,27-/m1/s1
Definition date:2010-04-22
Last modified:2011-06-04
Identifier:cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(4R)-8-hydroxy-1,6,10-trioxa-5$l^{4}-boraspiro[4.5]decan-4-yl]carbamoyl]-4-isoquinolin-1-yloxy-pyrrolidin-1-yl]-3,3-dimethyl-1-oxo-butan-2-yl]carbamate
CL3
CL3
Name:N-METHYL-N-[3-(6-PHENYL[1,2,4]TRIAZOLO[4,3-B]PYRIDAZIN-3-YL)PHENYL]ACETAMIDE
Formula:C20 H17 N5 O
SMILES:O=C(N(c4cccc(c2nnc1ccc(nn12)c3ccccc3)c4)C)C
InChi:InChI=1S/C20H17N5O/c1-14(26)24(2)17-10-6-9-16(13-17)20-22-21-19-12-11-18(23-25(19)20)15-7-4-3-5-8-15/h3-13H,1-2H3
Definition date:2004-12-06
Last modified:2011-06-04
Identifier:N-methyl-N-[3-(6-phenyl[1,2,4]triazolo[4,3-b]pyridazin-3-yl)phenyl]acetamide
BLV
BLV
Name:BILIVERDIN IX GAMMA CHROMOPHORE
Formula:C33 H34 N4 O6
SMILES:CC1=C(CCC(O)=O)C(=O)NC1=Cc2[nH]c(C=C3NC(=CC4=NC(=O)C(=C4C)CCC(O)=O)C(=C3C)C=C)c(C=C)c2C
InChi:InChI=1S/C33H34N4O6/c1-7-20-16(3)24(13-26-18(5)22(32(42)36-26)9-11-30(38)39)34-28(20)14-25-17(4)21(8-2)29(35-25)15-27-19(6)23(33(43)37-27)10-12-31(40)41/h7-8,13-15,34-35H,1-2,9-12H2,3-6H3,(H,36,42)(H,38,39)(H,40,41)/b25-14-,26-13-,29-15-
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:3-(4-methyl-5-methylene-2-oxo-2,5-dihydro-1H-pyrrol-3-yl)propanoic acid
BLY
BLY
Name:LYSINE BORONIC ACID
Formula:C5 H16 B N2 O2
SMILES:OB(O)C(N)CCCC[NH3+]
InChi:InChI=1S/C5H15BN2O2/c7-4-2-1-3-5(8)6(9)10/h5,9-10H,1-4,7-8H2/p+1/t5-/m0/s1
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:(5R)-5-amino-5-(dihydroxyboranyl)pentan-1-aminium
CT7
CT7
Name:(5-CHLOROPYRAZOLO[1,5-A]PYRIMIDIN-7-YL)-(4-METHANESULFONYLPHENYL)AMINE
Formula:C13 H11 Cl N4 O2 S
SMILES:O=S(=O)(c1ccc(cc1)Nc3cc(Cl)nc2ccnn23)C
InChi:InChI=1S/C13H11ClN4O2S/c1-21(19,20)10-4-2-9(3-5-10)16-13-8-11(14)17-12-6-7-15-18(12)13/h2-8,16H,1H3
Definition date:2005-01-13
Last modified:2011-06-04
Identifier:5-chloro-N-[4-(methylsulfonyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-amine
CT9
CT9
Name:4-[5-(TRANS-4-AMINOCYCLOHEXYLAMINO)-3-ISOPROPYLPYRAZOLO[1,5-A]PYRIMIDIN-7-YLAMINO]-N,N-DIMETHYLBENZENESULFONAMIDE
Formula:C23 H33 N7 O2 S
SMILES:O=S(=O)(N(C)C)c1ccc(cc1)Nc2cc(nc3c(cnn23)C(C)C)NC4CCC(N)CC4
InChi:InChI=1S/C23H33N7O2S/c1-15(2)20-14-25-30-22(27-18-9-11-19(12-10-18)33(31,32)29(3)4)13-21(28-23(20)30)26-17-7-5-16(24)6-8-17/h9-17,27H,5-8,24H2,1-4H3,(H,26,28)/t16-,17-
Definition date:2005-01-17
Last modified:2011-06-04
Identifier:4-({5-[(trans-4-aminocyclohexyl)amino]-3-(1-methylethyl)pyrazolo[1,5-a]pyrimidin-7-yl}amino)-N,N-dimethylbenzenesulfonamide
BO3
BO3
Name:BORIC ACID
Formula:B H3 O3
SMILES:OB(O)O
InChi:InChI=1S/BH3O3/c2-1(3)4/h2-4H
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:boric acid
BON
BON
Name:N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfamide
Formula:C12 H19 B N2 O4 S
SMILES:O=S(=O)(N)Nc2ccc(B1OC(C)(C)C(O1)(C)C)cc2
InChi:InChI=1S/C12H19BN2O4S/c1-11(2)12(3,4)19-13(18-11)9-5-7-10(8-6-9)15-20(14,16)17/h5-8,15H,1-4H3,(H2,14,16,17)
Definition date:2010-05-03
Last modified:2011-06-04
Identifier:N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfuric diamide
CX6
CX6
Name:2,3,6A,7,8,9-HEXAHYDRO-11H-[1,4]DIOXINO[2,3-G]PYRROLO[2,1-B][1,3]BENZOXAZIN-11-ONE
Formula:C13 H13 N O4
SMILES:O=C1c3c(OC2N1CCC2)cc4OCCOc4c3
InChi:InChI=1S/C13H13NO4/c15-13-8-6-10-11(17-5-4-16-10)7-9(8)18-12-2-1-3-14(12)13/h6-7,12H,1-5H2/t12-/m1/s1
Definition date:2005-08-18
Last modified:2011-06-04
Identifier:(6aR)-2,3,6a,7,8,9-hexahydro-11H-[1,4]dioxino[2,3-g]pyrrolo[2,1-b][1,3]benzoxazin-11-one
CXB
CXB
Name:[(2-AMINO-ALPHA-METHOXYIMINO-4-THIAZOLYLACETYL)AMINO]METHYLBORONIC ACID
Formula:C7 H11 B N4 O4 S
SMILES:O=C(C(=NOC)/c1nc(sc1)N)NCB(O)O
InChi:InChI=1S/C7H11BN4O4S/c1-16-12-5(4-2-17-7(9)11-4)6(13)10-3-8(14)15/h2,14-15H,3H2,1H3,(H2,9,11)(H,10,13)/b12-5-
Definition date:2003-02-24
Last modified:2011-06-04
Identifier:({[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}methyl)boronic acid
CYB
CYB
Name:PHYCOUROBILIN
Formula:C32 H40 N4 O6
SMILES:CCC1=CC(=O)N[CH]1Cc2[nH]c(C=C3N=C(C[CH]4NC(=O)C(=C4C)CC)C(=C3CCC(O)=O)C)c(CCC(O)=O)c2C
InChi:InChI=1S/C32H40N4O6/c1-6-19-12-29(37)35-26(19)14-24-18(5)22(9-11-31(40)41)28(34-24)15-27-21(8-10-30(38)39)17(4)23(33-27)13-25-16(3)20(7-2)32(42)36-25/h12,15,25-26,34H,6-11,13-14H2,1-5H3,(H,35,37)(H,36,42)(H,38,39)(H,40,41)/b27-15-/t25-,26-/m0/s1
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:3-(2-[(Z)-(3-(2-carboxyethyl)-5-{[(2S)-4-ethyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl]methyl}-4-methyl-2H-pyrrol-2-ylidene)methyl]-5-{[(2S)-3-ethyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl]methyl}-4-methyl-1H-pyrrol-3-yl)propanoic acid
D3Z
D3Z
Name:1-(5-deoxy-beta-L-xylofuranosyl)pyrimidine-2,4(1H,3H)-dione
Formula:C9 H12 N2 O5
SMILES:O=C1NC(=O)N(C=C1)C2OC(C(O)C2O)C
InChi:InChI=1S/C9H12N2O5/c1-4-6(13)7(14)8(16-4)11-3-2-5(12)10-9(11)15/h2-4,6-8,13-14H,1H3,(H,10,12,15)/t4-,6+,7-,8-/m0/s1
Definition date:2008-05-14
Last modified:2011-06-04
Identifier:1-(5-deoxy-beta-L-xylofuranosyl)pyrimidine-2,4(1H,3H)-dione
DB0
DB0
Name:N-(DIBENZO[B,F]OXEPIN-10-YLMETHYL)-N-METHYL-N-PROP-2-YNYLAMINE
Formula:C19 H17 N O
SMILES:C#CCN(C)CC1=Cc3c(Oc2c1cccc2)cccc3
InChi:InChI=1S/C19H17NO/c1-3-12-20(2)14-16-13-15-8-4-6-10-18(15)21-19-11-7-5-9-17(16)19/h1,4-11,13H,12,14H2,2H3
Definition date:2005-12-27
Last modified:2011-06-04
Identifier:N-(dibenzo[b,f]oxepin-10-ylmethyl)-N-methylprop-2-yn-1-amine
DBF
DBF
Name:DIBENZOFURAN-4,6-DICARBOXYLIC ACID
Formula:C14 H8 O5
SMILES:O=C(O)c3c2oc1c(cccc1c2ccc3)C(=O)O
InChi:InChI=1S/C14H8O5/c15-13(16)9-5-1-3-7-8-4-2-6-10(14(17)18)12(8)19-11(7)9/h1-6H,(H,15,16)(H,17,18)
Definition date:2000-01-28
Last modified:2011-06-04
Identifier:dibenzo[b,d]furan-4,6-dicarboxylic acid
DBK
DBK
Name:(3S,3aR,4S,6S,6aS,8R,9bS)-6-(acetyloxy)-3,3a-dihydroxy-3,6,9-trimethyl-8-{[(2Z)-2-methylbut-2-enoyl]oxy}-2-oxo-2,3,3a,4,5,6,6a,7,8,9b-decahydroazuleno[4,5-b]furan-4-yl dodecanoate
Formula:C34 H52 O10
SMILES:O=C3OC2C1=C(C(OC(=O)C(=C/C)C)CC1C(OC(=O)C)(CC(OC(=O)CCCCCCCCCCC)C2(O)C3(O)C)C)C
InChi:InChI=1S/C34H52O10/c1-8-10-11-12-13-14-15-16-17-18-27(36)42-26-20-32(6,44-23(5)35)24-19-25(41-30(37)21(3)9-2)22(4)28(24)29-34(26,40)33(7,39)31(38)43-29/h9,24-26,29,39-40H,8,10-20H2,1-7H3/b21-9-/t24-,25+,26-,29-,32-,33+,34+/m0/s1
Definition date:2010-06-08
Last modified:2011-06-04
Identifier:(3S,3aR,4S,6S,6aS,8R,9bS)-6-(acetyloxy)-3,3a-dihydroxy-3,6,9-trimethyl-8-{[(2Z)-2-methylbut-2-enoyl]oxy}-2-oxo-2,3,3a,4,5,6,6a,7,8,9b-decahydroazuleno[4,5-b]furan-4-yl dodecanoate
DBO
DBO
Name:N-{(1S,2R)-1-BENZYL-2-HYDROXY-3-[(3-METHYLBENZYL)AMINO]PROPYL}DIBENZO[B,F]OXEPINE-10-CARBOXAMIDE
Formula:C33 H32 N2 O3
SMILES:O=C(C1=Cc3c(Oc2c1cccc2)cccc3)NC(Cc4ccccc4)C(O)CNCc5cccc(c5)C
InChi:InChI=1S/C33H32N2O3/c1-23-10-9-13-25(18-23)21-34-22-30(36)29(19-24-11-3-2-4-12-24)35-33(37)28-20-26-14-5-7-16-31(26)38-32-17-8-6-15-27(28)32/h2-18,20,29-30,34,36H,19,21-22H2,1H3,(H,35,37)/t29-,30+/m0/s1
Definition date:2005-12-22
Last modified:2011-06-04
Identifier:N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(3-methylbenzyl)amino]propyl}dibenzo[b,f]oxepine-10-carboxamide
DDI
DDI
Name:SPIRO[NAPHTHALENE-2(3H),3'(10'H)-PENTALENO[1,2-B]NAPHTHALENE]-3,10'-DIONE, 2'-[(2-AMINO-2-DEOXY-B-D-GULOPYRANOSYL)OXY]-1,1',2',3'A,4,10'A-HEXAHYDRO-,(2'R,3'AS,10'AR)-(9CI)
Formula:C31 H31 N O7
SMILES:O=C6c2cc1ccccc1cc2C7C4(c3ccccc3CCC4=O)C(OC5OC(C(O)C(O)C5N)CO)CC67
InChi:InChI=1S/C31H31NO7/c32-26-29(37)28(36)22(14-33)38-30(26)39-24-13-20-25(31(24)21-8-4-3-5-15(21)9-10-23(31)34)18-11-16-6-1-2-7-17(16)12-19(18)27(20)35/h1-8,11-12,20,22,24-26,28-30,33,36-37H,9-10,13-14,32H2/t20-,22+,24-,25-,26+,28+,29+,30-,31-/m0/s1
Definition date:2003-05-12
Last modified:2011-06-04
Identifier:(1S,2'S,3a'R,10a'S)-2,10'-dioxo-1',3,3a',4,10',10a'-hexahydro-2H,2'H-spiro[naphthalene-1,3'-pentaleno[1,2-b]naphthalen]-2'-yl 2-amino-2-deoxy-beta-D-glucopyranoside

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