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FEC
FEC
Name:1,3,5,8-TETRAMETHYL-PORPHINE-2,4,6,7-TETRAPROPIONIC ACID FERROUS COMPLEX
Formula:C36 H36 Fe N4 O8
SMILES:O=C(O)CCC1=C(C7=[N+]3C1=Cc5c(c(c6C=C8[N+]4=C(C=C2C(=C(C(N2[Fe]34n56)=C7)CCC(=O)O)C)C(=C8C)CCC(=O)O)C)CCC(=O)O)C
InChi:InChI=1S/C36H38N4O8.Fe/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)13-25(17)37-29
Synonyms:FE-COPROPORPHYRIN III
Definition date:2003-01-31
Last modified:2020-06-17
Identifier:[3,3',3'',3'''-(3,8,13,17-tetramethylporphyrin-2,7,12,18-tetrayl-kappa~4~N~21~,N~22~,N~23~,N~24~)tetrapropanoato(2-)]iron(2+)
92M
92M
Name:9-cyclopentyl-2-(4-(4-hydroxypiperidin-1-yl)-2-methoxyphenylamino)-5-methyl-8,9-dihydro-5H-pyrimido[4,5-b][1,4]diazepin -6(7H)-one
Formula:C25 H34 N6 O3
SMILES:O=C4N(c1c(nc(nc1)Nc3ccc(N2CCC(O)CC2)cc3OC)N(CC4)C5CCCC5)C
InChi:InChI=1S/C25H34N6O3/c1-29-21-16-26-25(28-24(21)31(14-11-23(29)33)17-5-3-4-6-17)27-20-8-7-18(15-22(20)34-2)30-12-9-19(32)10-13-30/h7-8,15-17,19,32H,3-6,9-14H2,1-2H3,(H,26,27,28)
Synonyms:9-cyclopentyl-2-{[4-(4-hydroxypiperidin-1-yl)-2-methoxyphenyl]amino}-5-methyl-5,7,8,9-tetrahydro-6H-pyrimido[4,5-b][1,4 ]diazepin-6-one
Definition date:2009-05-05
Last modified:2020-06-17
Identifier:9-cyclopentyl-2-{[4-(4-hydroxypiperidin-1-yl)-2-methoxyphenyl]amino}-5-methyl-5,7,8,9-tetrahydro-6H-pyrimido[4,5-b][1,4]diazepin-6-one
G97
G97
Name:N-[2-phenyl-4-(1H-pyrazol-3-ylamino)quinazolin-7-yl]prop-2-enamide
Formula:C20 H16 N6 O
SMILES:O=C(C=C)Nc2ccc1c(nc(nc1c2)c3ccccc3)Nc4nncc4
InChi:InChI=1S/C20H16N6O/c1-2-18(27)22-14-8-9-15-16(12-14)23-19(13-6-4-3-5-7-13)25-20(15)24-17-10-11-21-26-17/h2-12H,1H2,(H,22,27)(H2,21,23,24,25,26)
Synonyms:N-(4-(1H-pyrazol-3-ylamino)-2-phenylquinazolin-7-yl)acrylamide
Definition date:2009-06-16
Last modified:2020-06-17
Identifier:N-[2-phenyl-4-(1H-pyrazol-3-ylamino)quinazolin-7-yl]prop-2-enamide
ALH
ALH
Name:6-PHENYL[5H]PYRROLO[2,3-B]PYRAZINE
Formula:C16 H17 N3 O
SMILES:n1c3c(ncc1)c(c(c2ccc(O)cc2)n3)CCCC
InChi:InChI=1S/C16H17N3O/c1-2-3-4-13-14(11-5-7-12(20)8-6-11)19-16-15(13)17-9-10-18-16/h5-10,20H,2-4H2,1H3,(H,18,19)
Synonyms:ALOISINE A
Definition date:2003-09-09
Last modified:2020-06-17
Identifier:4-(7-butyl-5H-pyrrolo[2,3-b]pyrazin-6-yl)phenol
HE5
HE5
Name:ZINC(II)-DEUTEROPORPHYRIN DIMETHYLESTER
Formula:C32 H34 N4 O4 Zn
SMILES:COC(=O)CCc1c(C)c2C=C3C[CH](C)C4=Cc5cc(C)c6C=C7N8C(=Cc1n2[Zn]8(N34)n56)C(=C7C)CCC(=O)OC
InChi:InChI=1S/C32H34N4O4.Zn/c1-17-11-22-14-27-19(3)23(7-9-31(37)39-5)29(35-27)16-30-24(8-10-32(38)40-6)20(4)28(36-30)15-26-18(2)12-21(34-26)13-25(17)33-22
Synonyms:ZND-DME
Definition date:2006-10-10
Last modified:2020-06-17
HEM
HEM
Name:PROTOPORPHYRIN IX CONTAINING FE
Formula:C34 H32 Fe N4 O4
SMILES:C=1c3c(c(c4C=C5C(=C(C=6C=C7C(=C(C8=CC=2C(=C(C=1N=2[Fe](n34)(N5=6)N78)CCC(=O)O)C)C=C)C)C=C)C)C)CCC(=O)O
InChi:InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25
Synonyms:HEME
Definition date:1999-07-08
Last modified:2020-06-17
Identifier:3-[(5Z,10Z,14Z,19Z)-18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoic acid
ICD
ICD
Name:4-hydroxy-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-2H-1,2-benzothiazine-3-carboxamide 1,1-dioxide
Formula:C14 H13 N3 O5 S
SMILES:O=C(C2=C(O)c1c(cccc1)S(=O)(=O)N2C)Nc3noc(c3)C
InChi:InChI=1S/C14H13N3O5S/c1-8-7-11(16-22-8)15-14(19)12-13(18)9-5-3-4-6-10(9)23(20,21)17(12)2/h3-7,18H,1-2H3,(H,15,16,19)
Synonyms:Isoxicam
Definition date:2013-08-09
Last modified:2020-06-17
Release date:2014-01-22
Identifier:4-hydroxy-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-2H-1,2-benzothiazine-3-carboxamide 1,1-dioxide
DG7
DG7
Name:1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-{4-[2-(pyridin-3-ylmethoxy)ethyl]-1,3-thiazol-2-yl}urea
Formula:C26 H30 N6 O2 S
SMILES:O=C(Nc1nc(cs1)CCOCc2cccnc2)Nc4cc(nn4c3ccc(cc3)C)C(C)(C)C
InChi:InChI=1S/C26H30N6O2S/c1-18-7-9-21(10-8-18)32-23(14-22(31-32)26(2,3)4)29-24(33)30-25-28-20(17-35-25)11-13-34-16-19-6-5-12-27-15-19/h5-10,12,14-15,17H,11,13,16H2,1-4H3,(H2,28,29,30,33)
Synonyms:1-(3-tert-butyl-1-p-tolyl-1H-pyrazol-5-yl)-3-(4-(2-(pyridin-3-ylmethoxy)ethyl)thiazol-2-yl)urea
Definition date:2010-11-01
Last modified:2020-06-17
Identifier:1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-{4-[2-(pyridin-3-ylmethoxy)ethyl]-1,3-thiazol-2-yl}urea
ATV
ATV
Name:2-[(2R)-oxiran-2-ylmethyl]-1H-benzo[de]isoquinoline-1,3(2H)-dione
Formula:C15 H11 N O3
SMILES:O=C1N(C[CH]2CO2)C(=O)c3cccc4cccc1c34
InChi:InChI=1S/C15H11NO3/c17-14-11-5-1-3-9-4-2-6-12(13(9)11)15(18)16(14)7-10-8-19-10/h1-6,10H,7-8H2/t10-/m1/s1
Synonyms:N-(2,3-epoxypropyl)-1,8-naphthalimide
Definition date:2009-12-04
Last modified:2020-06-17
R6C
R6C
Name:(2R)-2-{[6-(BENZYLOXY)-9-ISOPROPYL-9H-PURIN-2-YL]AMINO}BUTAN-1-OL
Formula:C19 H25 N5 O2
SMILES:n2c1c(ncn1C(C)C)c(nc2NC(CC)CO)OCc3ccccc3
InChi:InChI=1S/C19H25N5O2/c1-4-15(10-25)21-19-22-17-16(20-12-24(17)13(2)3)18(23-19)26-11-14-8-6-5-7-9-14/h5-9,12-13,15,25H,4,10-11H2,1-3H3,(H,21,22,23)/t15-/m1/s1
Synonyms:O6-(R)-ROSCOVITINE
Definition date:2005-01-07
Last modified:2020-05-27
Identifier:(2R)-2-{[6-(benzyloxy)-9-(1-methylethyl)-9H-purin-2-yl]amino}butan-1-ol
RMC
RMC
Name:(2R)-2-({6-[BENZYL(METHYL)AMINO]-9-ISOPROPYL-9H-PURIN-2-YL}AMINO)BUTAN-1-OL
Formula:C20 H28 N6 O
SMILES:n2c1c(ncn1C(C)C)c(nc2NC(CC)CO)N(Cc3ccccc3)C
InChi:InChI=1S/C20H28N6O/c1-5-16(12-27)22-20-23-18(25(4)11-15-9-7-6-8-10-15)17-19(24-20)26(13-21-17)14(2)3/h6-10,13-14,16,27H,5,11-12H2,1-4H3,(H,22,23,24)/t16-/m1/s1
Synonyms:N6-METHYL-(R)-ROSCOVITINE
Definition date:2005-01-06
Last modified:2020-05-27
Identifier:(2R)-2-({6-[benzyl(methyl)amino]-9-(1-methylethyl)-9H-purin-2-yl}amino)butan-1-ol
MIX
MIX
Name:1,4-DIHYDROXY-5,8-BIS({2-[(2-HYDROXYETHYL)AMINO]ETHYL}AMINO)-9,10-ANTHRACENEDIONE
Formula:C22 H28 N4 O6
SMILES:O=C2c1c(c(NCCNCCO)ccc1NCCNCCO)C(=O)c3c2c(O)ccc3O
InChi:InChI=1S/C22H28N4O6/c27-11-9-23-5-7-25-13-1-2-14(26-8-6-24-10-12-28)18-17(13)21(31)19-15(29)3-4-16(30)20(19)22(18)32/h1-4,23-30H,5-12H2
Synonyms:MITOXANTRONE
Definition date:2006-02-03
Last modified:2020-05-27
Identifier:1,4-dihydroxy-5,8-bis({2-[(2-hydroxyethyl)amino]ethyl}amino)anthracene-9,10-dione
2RT
2RT
Name:4-({4-[(2,4,6-trimethylphenyl)amino]-1,3,5-triazin-2-yl}amino)benzonitrile
Formula:C19 H18 N6
SMILES:N#Cc1ccc(cc1)Nc2ncnc(n2)Nc3c(cc(cc3C)C)C
InChi:InChI=1S/C19H18N6/c1-12-8-13(2)17(14(3)9-12)24-19-22-11-21-18(25-19)23-16-6-4-15(10-20)5-7-16/h4-9,11H,1-3H3,(H2,21,22,23,24,25)
Definition date:2014-01-14
Last modified:2020-05-27
Release date:2014-11-05
Identifier:4-({4-[(2,4,6-trimethylphenyl)amino]-1,3,5-triazin-2-yl}amino)benzonitrile
OBV
OBV
Name:12,18-DIDECARBOXY-SIROHEME
Formula:C40 H44 Fe N4 O12
SMILES:O=C(O)CCC=1C=6[N+]3=C(C=1C)C=C8N5C(=CC7=[N+]4C(=Cc2c(c(c(n2[Fe]345)C=6)CCC(=O)O)C)C(CCC(=O)O)C7(C)CC(=O)O)C(CCC(=O)O)C8(C)CC(=O)O
InChi:InChI=1S/C40H46N4O12.Fe/c1-19-21(5-9-33(45)46)27-14-28-22(6-10-34(47)48)20(2)26(42-28)15-31-40(4,18-38(55)56)24(8-12-36(51)52)30(44-31)16-32-39(3,17-37(53)54)23(7-11-35(49)50)29(43-32)13-25(19)41-27
Definition date:2014-05-23
Last modified:2019-09-04
Release date:2014-06-11
Identifier:{3,3',3'',3'''-[(7R,8S,12R,13S)-8,13-bis(carboxymethyl)-3,8,13,17-tetramethyl-7,8,12,13-tetrahydroporphyrin-2,7,12,18-tetrayl-kappa~4~N~21~,N~22~,N~23~,N~24~]tetrapropanoato(2-)}iron(2+)
B1X
B1X
Name:5'-O-[(3-cyanobenzene-1-carbonyl)sulfamoyl]adenosine
Formula:C18 H17 N7 O7 S
SMILES:c21n(cnc1c(ncn2)N)C4OC(COS(NC(c3cc(C#N)ccc3)=O)(=O)=O)C(C4O)O
InChi:InChI=1S/C18H17N7O7S/c19-5-9-2-1-3-10(4-9)17(28)24-33(29,30)31-6-11-13(26)14(27)18(32-11)25-8-23-12-15(20)21-7-22-16(12)25/h1-4,7-8,11,13-14,18,26-27H,6H2,(H,24,28)(H2,20,21,22)/t11-,13-,14-,18-/m1/s1
Definition date:2019-01-08
Last modified:2019-04-12
Release date:2019-04-17
Identifier:5'-O-[(3-cyanobenzene-1-carbonyl)sulfamoyl]adenosine
LD6
LD6
Name:N-(6-Amino-1-(3-fluorobenzyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-methylbenzenesulfonamide
Formula:C18 H17 F N4 O4 S
SMILES:CN(C1=C(N)N(Cc2cccc(F)c2)C(=O)NC1=O)[S](=O)(=O)c3ccccc3
InChi:InChI=1S/C18H17FN4O4S/c1-22(28(26,27)14-8-3-2-4-9-14)15-16(20)23(18(25)21-17(15)24)11-12-6-5-7-13(19)10-12/h2-10H,11,20H2,1H3,(H,21,24,25)
Definition date:2016-03-07
Last modified:2017-03-17
Release date:2017-03-22
Identifier:N-[6-azanyl-1-[(3-fluorophenyl)methyl]-2,4-bis(oxidanylidene)pyrimidin-5-yl]-N-methyl-benzenesulfonamide
6CZ
6CZ
Name:5'-{[(3S)-3-amino-3-carboxypropyl](3-ethoxy-2,3-dioxopropyl)amino}-5'-deoxyadenosine
Formula:C19 H27 N7 O8
SMILES:n3c(c1c(n(cn1)C2OC(CN(CCC(C(=O)O)N)CC(C(=O)OCC)=O)C(C2O)O)nc3)N
InChi:InChI=1S/C19H27N7O8/c1-2-33-19(32)10(27)5-25(4-3-9(20)18(30)31)6-11-13(28)14(29)17(34-11)26-8-24-12-15(21)22-7-23-16(12)26/h7-9,11,13-14,17,28-29H,2-6,20H2,1H3,(H,30,31)(H2,21,22,23)/t9-,11+,13+,14+,17+/m0/s1
Definition date:2016-03-16
Last modified:2017-03-10
Release date:2017-03-15
Identifier:5'-{[(3S)-3-amino-3-carboxypropyl](3-ethoxy-2,3-dioxopropyl)amino}-5'-deoxyadenosine
6D0
6D0
Name:5'-{[(3S)-3-amino-3-carboxypropyl](3-bromo-2-oxopropyl)amino}-5'-deoxyadenosine
Formula:C17 H24 Br N7 O6
SMILES:O=C(O)C(CCN(CC(CBr)=O)CC3OC(n1cnc2c(N)ncnc12)C(C3O)O)N
InChi:InChI=1S/C17H24BrN7O6/c18-3-8(26)4-24(2-1-9(19)17(29)30)5-10-12(27)13(28)16(31-10)25-7-23-11-14(20)21-6-22-15(11)25/h6-7,9-10,12-13,16,27-28H,1-5,19H2,(H,29,30)(H2,20,21,22)/t9-,10+,12+,13+,16+/m0/s1
Definition date:2016-03-16
Last modified:2017-03-10
Release date:2017-03-15
Identifier:5'-{[(3S)-3-amino-3-carboxypropyl](3-bromo-2-oxopropyl)amino}-5'-deoxyadenosine
6D1
6D1
Name:5'-{[(3S)-3-amino-3-carboxypropyl](2-chloroethyl)amino}-5'-deoxyadenosine
Formula:C16 H24 Cl N7 O5
SMILES:NC(C(=O)O)CCN(CCCl)CC1OC(C(O)C1O)n2cnc3c2ncnc3N
InChi:InChI=1S/C16H24ClN7O5/c17-2-4-23(3-1-8(18)16(27)28)5-9-11(25)12(26)15(29-9)24-7-22-10-13(19)20-6-21-14(10)24/h6-9,11-12,15,25-26H,1-5,18H2,(H,27,28)(H2,19,20,21)/t8-,9+,11+,12+,15+/m0/s1
Definition date:2016-03-16
Last modified:2017-03-10
Release date:2017-03-15
Identifier:5'-{[(3S)-3-amino-3-carboxypropyl](2-chloroethyl)amino}-5'-deoxyadenosine
P3I
P3I
Name:N-(6-Amino-1-(2-bromobenzyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-methylbenzenesulfonamide
Formula:C18 H17 Br N4 O4 S
SMILES:CN(C1=C(N)N(Cc2ccccc2Br)C(=O)NC1=O)[S](=O)(=O)c3ccccc3
InChi:InChI=1S/C18H17BrN4O4S/c1-22(28(26,27)13-8-3-2-4-9-13)15-16(20)23(18(25)21-17(15)24)11-12-7-5-6-10-14(12)19/h2-10H,11,20H2,1H3,(H,21,24,25)
Definition date:2016-01-14
Last modified:2017-02-17
Release date:2017-02-22
Identifier:N-[6-azanyl-1-[(2-bromophenyl)methyl]-2,4-bis(oxidanylidene)pyrimidin-5-yl]-N-methyl-benzenesulfonamide
F43
F43
Name:FACTOR 430
Formula:C42 H51 N6 Ni O13
SMILES:C[C]1(CC(N)=O)[CH](CCC(O)=O)[CH]2C[C]34NC(=O)C[C]3(C)[CH](CCC(O)=O)C5=N4|[Ni+]|67|N2=C1C[CH]8N|6=C9[CH](CCC(=O)C9=C%10[CH](CCC(O)=O)[CH](CC(O)=O)C(=C5)[N]7%10)[CH]8CC(O)=O
InChi:InChI=1S/C42H52N6O13.Ni/c1-40(16-30(43)50)22(5-9-33(54)55)27-15-42-41(2,17-31(51)48-42)23(6-10-34(56)57)26(47-42)13-24-20(11-35(58)59)19(4-8-32(52)53)39(45-24)37-28(49)7-3-18-21(12-36(60)61)25(46-38(18)37)14-29(40)44-27
Definition date:1999-07-08
Last modified:2017-02-07
I9H
I9H
Name:N-[3-(4-CHLOROPHENYL)-1-{N'-CYANO-N-[3-(DIFLUOROMETHOXY)PHENYL]CARBAMIMIDOYL}-4,5-DIHYDRO-1H- PYRAZOL-4-YL]-N-ETHYL-2-HYDROXYACETAMIDE
Formula:C22 H21 Cl F2 N6 O3
SMILES:CCN([CH]1CN(N=C1c2ccc(Cl)cc2)C(Nc3cccc(OC(F)F)c3)=NC#N)C(=O)CO
InChi:InChI=1S/C22H21ClF2N6O3/c1-2-30(19(33)12-32)18-11-31(29-20(18)14-6-8-15(23)9-7-14)22(27-13-26)28-16-4-3-5-17(10-16)34-21(24)25/h3-10,18,21,32H,2,11-12H2,1H3,(H,27,28)/t18-/m0/s1
Definition date:2015-09-24
Last modified:2016-04-22
Release date:2016-04-27
Identifier:N-[(4S)-2-[(E)-N-[3-[bis(fluoranyl)methoxy]phenyl]-N'-cyano-carbamimidoyl]-5-(4-chlorophenyl)-3,4-dihydropyrazol-4-yl]-N-ethyl-2-oxidanyl-ethanamide
VT3
VT3
Name:8-HYDROXY-2-(4-METHYLPHENYL)-3,4-DIHYDROQUINAZOLIN-4-ONE
Formula:C15 H12 N2 O2
SMILES:Cc1ccc(cc1)C2=Nc3c(O)cccc3C(=O)N2
InChi:InChI=1S/C15H12N2O2/c1-9-5-7-10(8-6-9)14-16-13-11(15(19)17-14)3-2-4-12(13)18/h2-8,18H,1H3,(H,16,17,19)
Definition date:2015-03-27
Last modified:2016-04-08
Release date:2016-04-13
Identifier:2-(4-methylphenyl)-8-oxidanyl-3H-quinazolin-4-one
M3W
M3W
Name:8-METHYL-2-(4-METHYLPHENYL)-3,4-DIHYDROQUINAZOLIN-4-ONE
Formula:C16 H14 N2 O
SMILES:Cc1ccc(cc1)C2=Nc3c(C)cccc3C(=O)N2
InChi:InChI=1S/C16H14N2O/c1-10-6-8-12(9-7-10)15-17-14-11(2)4-3-5-13(14)16(19)18-15/h3-9H,1-2H3,(H,17,18,19)
Definition date:2015-03-20
Last modified:2016-04-08
Release date:2016-04-13
Identifier:8-methyl-2-(4-methylphenyl)-3H-quinazolin-4-one
N7H
N7H
Name:DELTA-MESO NITROHEME
Formula:C34 H29 Fe N5 O6
SMILES:[O-]C(=O)CCC1=C(C=7[N+]3=C1C=C5C(=C(C6=C(N(=O)=O)C8=[N+]4C(=Cc2c(c(c(n2[Fe]34N56)C=7)C=C)C)C(C=C)=C8C)C)CCC([O-])=O)C
InChi:InChI=1S/C34H33N5O6.Fe/c1-7-20-16(3)24-14-27-21(8-2)18(5)32(37-27)34(39(44)45)33-19(6)23(10-12-31(42)43)29(38-33)15-28-22(9-11-30(40)41)17(4)25(36-28)13-26(20)35-24
Definition date:2015-01-27
Last modified:2016-02-26
Release date:2016-03-02
Identifier:[3,3'-(8,13-diethenyl-3,7,12,17-tetramethyl-5-nitroporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)dipropanoato(4-)]iron

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