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K46
K46
Name:~{N}-[(3~{S})-5-azanyl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2~{H}-quinolin-3-yl]propanamide
Formula:C19 H20 F3 N3 O
SMILES:CCC(=O)N[CH]1CN(c2ccc(cc2)C(F)(F)F)c3cccc(N)c3C1
InChi:InChI=1S/C19H20F3N3O/c1-2-18(26)24-13-10-15-16(23)4-3-5-17(15)25(11-13)14-8-6-12(7-9-14)19(20,21)22/h3-9,13H,2,10-11,23H2,1H3,(H,24,26)/t13-/m0/s1
Definition date:2023-08-11
Last modified:2023-09-29
Release date:2023-10-04
Identifier:~{N}-[(3~{S})-5-azanyl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2~{H}-quinolin-3-yl]propanamide
LLR
LLR
Name:(~{S})-azanyl-[2-[[3-bromanyl-4-(diethylamino)phenyl]methyl]hydrazinyl]methanethiol
Formula:C12 H21 Br N4 S
SMILES:CCN(CC)c1ccc(CNN[CH](N)S)cc1Br
InChi:InChI=1S/C12H21BrN4S/c1-3-17(4-2)11-6-5-9(7-10(11)13)8-15-16-12(14)18/h5-7,12,15-16,18H,3-4,8,14H2,1-2H3/t12-/m0/s1
Definition date:2022-11-25
Last modified:2023-09-29
Release date:2023-10-04
Identifier:(~{S})-azanyl-[2-[[3-bromanyl-4-(diethylamino)phenyl]methyl]hydrazinyl]methanethiol
LNI
LNI
Name:3-[dimethyl(oxidanyl)-$l^{4}-sulfanyl]propanoic acid
Formula:C5 H11 O3 S
SMILES:C[S+](C)(=O)CCC(O)=O
InChi:InChI=1S/C5H10O3S/c1-9(2,8)4-3-5(6)7/h3-4H2,1-2H3/p+1
Synonyms:Dimethylsulfoxonium propionate
Definition date:2022-12-01
Last modified:2023-09-29
Release date:2023-10-04
Identifier:3-[dimethyl(oxidanyl)-$l^{4}-sulfanyl]propanoic acid
OWO
OWO
Name:7-[2-fluoranyl-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]-1~{H}-imidazo[4,5-b]pyridine
Formula:C18 H16 F N5
SMILES:Cn1nc(C)c(c1C)c2cccc(c2F)c3ccnc4nc[nH]c34
InChi:InChI=1S/C18H16FN5/c1-10-15(11(2)24(3)23-10)14-6-4-5-12(16(14)19)13-7-8-20-18-17(13)21-9-22-18/h4-9H,1-3H3,(H,20,21,22)
Definition date:2023-02-17
Last modified:2023-09-29
Release date:2023-10-04
Identifier:7-[2-fluoranyl-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]-1~{H}-imidazo[4,5-b]pyridine
P0M
P0M
Name:(2~{S})-2-azanyl-3-(7-oxidanyl-2-oxidanylidene-chromen-4-yl)propanoic acid
Formula:C12 H11 N O5
SMILES:N[CH](CC1=CC(=O)Oc2cc(O)ccc12)C(O)=O
InChi:InChI=1S/C12H11NO5/c13-9(12(16)17)3-6-4-11(15)18-10-5-7(14)1-2-8(6)10/h1-2,4-5,9,14H,3,13H2,(H,16,17)/t9-/m0/s1
Definition date:2022-09-28
Last modified:2023-09-29
Release date:2023-10-04
Identifier:(2~{S})-2-azanyl-3-(7-oxidanyl-2-oxidanylidene-chromen-4-yl)propanoic acid
P9F
P9F
Name:(2S)-2-[[(2S)-2-[(4-chloranylphenoxy)carbonylamino]-3-cyclohexyl-propanoyl]amino]-3-phenyl-propanoic acid
Formula:C25 H29 Cl N2 O5
SMILES:OC(=O)[CH](Cc1ccccc1)NC(=O)[CH](CC2CCCCC2)NC(=O)Oc3ccc(Cl)cc3
InChi:InChI=1S/C25H29ClN2O5/c26-19-11-13-20(14-12-19)33-25(32)28-21(15-17-7-3-1-4-8-17)23(29)27-22(24(30)31)16-18-9-5-2-6-10-18/h2,5-6,9-14,17,21-22H,1,3-4,7-8,15-16H2,(H,27,29)(H,28,32)(H,30,31)/t21-,22-/m0/s1
Synonyms:(2~{S})-2-[[(2~{S})-2-[(4-chloranylphenoxy)carbonylamino]-3-cyclohexyl-propanoyl]amino]-3-phenyl-propanoic acid
Definition date:2022-10-04
Last modified:2023-09-29
Release date:2023-10-04
Identifier:(2~{S})-2-[[(2~{S})-2-[(4-chloranylphenoxy)carbonylamino]-3-cyclohexyl-propanoyl]amino]-3-phenyl-propanoic acid
P9U
P9U
Name:(2S)-2-[[(2S)-2-[[3-chloranyl-4-[[3-phenyl-2-(phenylmethyl)propanoyl]amino]phenoxy]carbonylamino]-3-cyclohexyl-propanoyl]amino]-3-phenyl-propanoic acid
Formula:C41 H44 Cl N3 O6
SMILES:OC(=O)[CH](Cc1ccccc1)NC(=O)[CH](CC2CCCCC2)NC(=O)Oc3ccc(NC(=O)C(Cc4ccccc4)Cc5ccccc5)c(Cl)c3
InChi:InChI=1S/C41H44ClN3O6/c42-34-27-33(21-22-35(34)43-38(46)32(23-28-13-5-1-6-14-28)24-29-15-7-2-8-16-29)51-41(50)45-36(25-30-17-9-3-10-18-30)39(47)44-37(40(48)49)26-31-19-11-4-12-20-31/h1-2,4-8,11-16,19-22,27,30,32,36-37H,3,9-10,17-18,23-26H2,(H,43,46)(H,44,47)(H,45,50)(H,48,49)/t36-,37-/m0/s1
Synonyms:(2~{S})-2-[[(2~{S})-2-[[3-chloranyl-4-[[3-phenyl-2-(phenylmethyl)propanoyl]amino]phenoxy]carbonylamino]-3-cyclohexyl-propanoyl]amino]-3-phenyl-propanoic acid
Definition date:2022-10-04
Last modified:2023-09-29
Release date:2023-10-04
Identifier:(2~{S})-2-[[(2~{S})-2-[[3-chloranyl-4-[[3-phenyl-2-(phenylmethyl)propanoyl]amino]phenoxy]carbonylamino]-3-cyclohexyl-propanoyl]amino]-3-phenyl-propanoic acid
39B
39B
Name:(S)-2,4-DIAMINO-5-((7,8-DICARBAUNDECABORAN-7-YL)METHYL)-6-METHYLPYRIMIDINE
Formula:C8 H9 B9 N4
SMILES:n1c(c(c(nc1N)N)CC29%12B8B%157%10B4[H]B53C2%11B36%13B45%15B67%14B89%10B%11%12%13%14)C
InChi:InChI=1S/C8H9B9N4/c1-3-4(5(18)21-6(19)20-3)2-8-7-9-11-10(8)14(8)12(7,8)13(7,9)15(9,11)16(10,11,14)17(12,13,14)15/h2H2,1H3,(H4,18,19,20,21)/q+1
Definition date:2005-09-30
Last modified:2023-09-25
39E
39E
Name:(R)-2,4-DIAMINO-5-((7,8-DICARBAUNDECABORAN-7-YL)METHYL)-6-METHYLPYRIMIDINE
Formula:C8 H20 B9 N4
SMILES:n1c(c(c(nc1N)N)CC29%12B8B%157%10B4[H]B53C2%11B36%13B45%15B67%14B89%10B%11%12%13%14)C
InChi:InChI=1S/C8H20B9N4/c1-3-4(5(18)21-6(19)20-3)2-8-7-11-13(7)12(7,8)14(8)9(8)15(14)10(22-11)16(11,13,15)17(12,13,14)15/h7,9-17H,2H2,1H3,(H4,18,19,20,21)
Definition date:2005-09-30
Last modified:2023-09-25
LL8
LL8
Name:1-(6-methoxynaphthalen-2-yl)butane-1,3-dione
Formula:C15 H14 O3
SMILES:O=C(C)CC(=O)c1ccc2c(c1)ccc(OC)c2
InChi:InChI=1S/C15H14O3/c1-10(16)7-15(17)13-4-3-12-9-14(18-2)6-5-11(12)8-13/h3-6,8-9H,7H2,1-2H3
Definition date:2011-11-16
Last modified:2023-09-25
Identifier:1-(6-methoxynaphthalen-2-yl)butane-1,3-dione
N0U
N0U
Name:3-[bis(fluoranyl)methyl]-~{N}-methyl-~{N}-[(1~{R})-8-methyl-5-(3-methyl-1~{H}-indazol-6-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]pyridine-2-carboxamide
Formula:C27 H26 F2 N4 O
SMILES:CN([CH]1CCCc2c(ccc(C)c12)c3ccc4c(C)n[nH]c4c3)C(=O)c5ncccc5C(F)F
InChi:InChI=1S/C27H26F2N4O/c1-15-9-11-19(17-10-12-18-16(2)31-32-22(18)14-17)20-6-4-8-23(24(15)20)33(3)27(34)25-21(26(28)29)7-5-13-30-25/h5,7,9-14,23,26H,4,6,8H2,1-3H3,(H,31,32)/t23-/m1/s1
Definition date:2022-08-11
Last modified:2023-09-25
Release date:2022-08-31
Identifier:3-[bis(fluoranyl)methyl]-~{N}-methyl-~{N}-[(1~{R})-8-methyl-5-(3-methyl-1~{H}-indazol-6-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]pyridine-2-carboxamide
ZNH
ZNH
Name:PROTOPORPHYRIN IX CONTAINING ZN
Formula:C34 H32 N4 O4 Zn
SMILES:CC1=C(CCC(O)=O)C2=NC1=Cc3n4[Zn][N]5C(=CC6=NC(=Cc4c(C)c3C=C)C(=C6C)C=C)C(=C(CCC(O)=O)C5=C2)C
InChi:InChI=1S/C34H34N4O4.Zn/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
Definition date:2001-03-01
Last modified:2023-09-23
HAS
HAS
Name:HEME-AS
Formula:C54 H64 Fe N4 O6
SMILES:CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC[CH](O)C1=C(C)C2=NC1=Cc3n4[Fe][N]5C(=Cc4c(C=C)c3C)C(=C(CCC(O)=O)C5=CC6=NC(=C2)C(=C6CCC(O)=O)C=O)C
InChi:InChI=1S/C54H66N4O6.Fe/c1-10-39-36(7)44-29-50-54(51(60)22-14-21-35(6)20-13-19-34(5)18-12-17-33(4)16-11-15-32(2)3)38(9)45(57-50)28-49-42(31-59)41(24-26-53(63)64)48(58-49)30-47-40(23-25-52(61)62)37(8)43(56-47)27-46(39)55-44
Definition date:2000-03-06
Last modified:2023-09-23
HB1
HB1
Name:RUTHENIUM-PYRIDOCARBAZOLE-1
Formula:C23 H13 N3 O3 Ru
SMILES:[Ru].O=C1NC(=O)c2c1c3cccnc3c4[nH]c5ccccc5c24.[C-]#[O+].C6=C[CH]=[C]=[CH]6
InChi:InChI=1S/C17H9N3O2.C5H4.CO.Ru/c21-16-12-9-5-3-7-18-14(9)15-11(13(12)17(22)20-16)8-4-1-2-6-10(8)19-15
Definition date:2005-08-18
Last modified:2023-09-23
HC0
HC0
Name:2 IRON/2 SULFUR/6 CARBONYL/1 WATER INORGANIC CLUSTER
Formula:C6 H7 Fe2 O7 S2
SMILES:O.O=C[Fe]12(S[Fe](S1)(C=O)(C=O)(C=O)C2=O)C=O
InChi:InChI=1S/5CHO.CO.2Fe.H2O.2S/c6*1-2
Definition date:1999-08-24
Last modified:2023-09-23
Identifier:3-$l^{3}-oxidanyl-5-oxidanylidene-2,4-dithia-1$l^{7},3$l^{7}-diferratricyclo[1.1.1.0^{1,3}]pentane-1,1,1,3,3-pentacarbaldehyde
YM6
YM6
Name:1-[(2R)-4-(9H-pyrido[4',3':4,5]pyrrolo[2,3-d]pyrimidin-4-yl)morpholin-2-yl]methanamine
Formula:C14 H16 N6 O
SMILES:NC[CH]1CN(CCO1)c2ncnc3[nH]c4cnccc4c23
InChi:InChI=1S/C14H16N6O/c15-5-9-7-20(3-4-21-9)14-12-10-1-2-16-6-11(10)19-13(12)17-8-18-14/h1-2,6,8-9H,3-5,7,15H2,(H,17,18,19)/t9-/m1/s1
Definition date:2011-06-06
Last modified:2023-09-23
Identifier:[(2~{R})-4-(4,6,8,11-tetrazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2,4,6,10,12-hexaen-3-yl)morpholin-2-yl]methanamine
HC1
HC1
Name:2 IRON/2 SULFUR/5 CARBONYL/2 WATER INORGANIC CLUSTER
Formula:C5 H8 Fe2 O7 S2
SMILES:O.O.O=C[Fe]12(S[Fe](S1)(C=O)(C=O)C2=O)C=O
InChi:InChI=1S/4CHO.CO.2Fe.2H2O.2S/c5*1-2
Definition date:1999-08-23
Last modified:2023-09-23
Identifier:1,3-bis($l^{3}-oxidanyl)-5-oxidanylidene-2,4-dithia-1$l^{7},3$l^{7}-diferratricyclo[1.1.1.0^{1,3}]pentane-1,1,3,3-tetracarbaldehyde
HCN
HCN
Name:2 IRON/2 SULFUR/3 CARBONYL/2 CYANIDE/WATER/METHYLETHER CLUSTER
Formula:C7 H10 Fe2 N2 O5 S2
SMILES:O.O=C[Fe]12(C#N)[SH]3COC[SH]1[Fe]3(C=O)(C#N)C2=O
InChi:InChI=1S/C2H6OS2.2CN.2CHO.CO.2Fe.H2O/c4-1-3-2-5
Definition date:2008-03-31
Last modified:2023-09-23
ZRL
ZRL
Name:7-BROMO-2-PYRIDIN-4-YL-5H-THIENO[3,2-C]PYRIDIN-4-ONE
Formula:C12 H7 Br N2 O S
SMILES:BrC1=CNC(=O)c2cc(sc12)c3ccncc3
InChi:InChI=1S/C12H7BrN2OS/c13-9-6-15-12(16)8-5-10(17-11(8)9)7-1-3-14-4-2-7/h1-6H,(H,15,16)
Definition date:2011-06-17
Last modified:2023-09-23
Release date:2011-06-29
Identifier:7-bromanyl-2-pyridin-4-yl-5~{H}-thieno[3,2-c]pyridin-4-one
ZSV
ZSV
Name:(R)-[(2S)-5-carboxy-2-(2-carboxyethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl-[[2-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl]-prop-2-enyl-azanium
Formula:C32 H35 N2 O8
SMILES:COc1ccc(CNC(=O)c2ccccc2C[NH+](CC=C)Cc3ccc4O[CH](CCC(O)=O)COc4c3C(O)=O)cc1
InChi:InChI=1S/C32H34N2O8/c1-3-16-34(18-22-6-4-5-7-26(22)31(37)33-17-21-8-11-24(40-2)12-9-21)19-23-10-14-27-30(29(23)32(38)39)41-20-25(42-27)13-15-28(35)36/h3-12,14,25H,1,13,15-20H2,2H3,(H,33,37)(H,35,36)(H,38,39)/p+1/t25-/m0/s1
Definition date:2011-07-01
Last modified:2023-09-23
Identifier:[(2~{S})-5-carboxy-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl-[[2-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl]-prop-2-enyl-azanium
ZSW
ZSW
Name:(R)-[2-[[(2R)-butan-2-yl]carbamoyl]phenyl]methyl-[[(2S)-5-carboxy-2-(2-carboxyethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl]-prop-2-enyl-azanium
Formula:C28 H35 N2 O7
SMILES:CC[CH](C)NC(=O)c1ccccc1C[NH+](CC=C)Cc2ccc3O[CH](CCC(O)=O)COc3c2C(O)=O
InChi:InChI=1S/C28H34N2O7/c1-4-14-30(15-19-8-6-7-9-22(19)27(33)29-18(3)5-2)16-20-10-12-23-26(25(20)28(34)35)36-17-21(37-23)11-13-24(31)32/h4,6-10,12,18,21H,1,5,11,13-17H2,2-3H3,(H,29,33)(H,31,32)(H,34,35)/p+1/t18-,21+/m1/s1
Definition date:2011-07-01
Last modified:2023-09-23
Identifier:[2-[[(2~{R})-butan-2-yl]carbamoyl]phenyl]methyl-[[(2~{S})-5-carboxy-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl]-prop-2-enyl-azanium
HE6
HE6
Name:6,7-DICARBOXYL-1,2,3,4,5,8-HEXAMETHYLHEMIN
Formula:C28 H24 Fe N4 O4
SMILES:CC1=C(C)C2=NC1=Cc3n4[Fe][N]5C(=C2)C(=C(C(O)=O)C5=CC6=NC(=Cc4c(C)c3C)C(=C6C(O)=O)C)C
InChi:InChI=1S/C28H26N4O4.Fe/c1-11-13(3)19-8-21-15(5)25(27(33)34)23(31-21)10-24-26(28(35)36)16(6)22(32-24)9-20-14(4)12(2)18(30-20)7-17(11)29-19
Definition date:1999-07-08
Last modified:2023-09-23
HEB
HEB
Name:HEME B/C
Formula:C34 H34 Fe N4 O4
SMILES:CCC1=C(C)C2=NC1=Cc3n4[Fe][N]5C(=C2)C(=C(CCC(O)=O)C5=CC6=NC(=Cc4c(C=C)c3C)C(=C6CCC(O)=O)C)C
InChi:InChI=1S/C34H36N4O4.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:HYBRID BETWEEN B AND C TYPE HEMES (PROTOPORPHYRIN IX CONTAINING FE)
Definition date:1999-07-08
Last modified:2023-09-23
HEG
HEG
Name:PROTOPORPHYRIN IX CONTAINING MG
Formula:C34 H32 Mg N4 O4
SMILES:Cc1c(CCC(O)=O)c2C=C3C(=C(C)C4=[N+]3[Mg]56n2c1C=C7C(=C(C)C(=[N+]57)C=C8[N]6C(=C4)C(=C8C=C)C)C=C)CCC(O)=O
InChi:InChI=1S/C34H34N4O4.Mg/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
Definition date:1999-07-08
Last modified:2023-09-23
VER
VER
Name:IRON-OCTAETHYLPORPHYRIN
Formula:C30 H27 Fe N4 O3
SMILES:CC1=CC2=NC1=Cc3n4[Fe][N]5C(=CC6=NC(=[O+]c4c(C=C)c3C)C(=C6C=C)C)C(=C(CCC(O)=O)C5=C2)C
InChi:InChI=1S/C30H28N4O3.Fe/c1-7-20-18(6)29-34-27(20)14-24-17(5)22(9-10-28(35)36)26(32-24)12-19-11-15(3)23(31-19)13-25-16(4)21(8-2)30(33-25)37-29
Synonyms:VERDOHEME
Definition date:2004-07-28
Last modified:2023-09-23

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