CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193915_p7 (2536471)

Formula C₅₆H₈₄N₁₁O₁₆S₂

MW 1231.46

InChIKey KUOKFFKKTITVER-GMXGNMPWNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 171

Number_Heavy_Atoms 85

Number_Rings 2

Number_Bonds 172

Rotat_Bonds 51

Unbranched_Chain 4

Chiral_Centers 11

ONatoms 27

HB_Donor 15

HB_Acceptor 16

OpenEye_HB_Donors 16

OpenEye_HB_Acceptors 14

Lipinski_HB_Donors 13

Lipinski_HB_Acceptors 27

Lipinski_Violations 3

XLogP3 0

XLogP 0.06

logP 2.7841

PSA 498.29

MR 319.255

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -796.72321

PM7_Total_Energy_ev -15146.72781

PM7_Electronic_Energy_ev -245242.27851

PM7_Dipole_Debye 36.76057

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.687

PM7_LUMO_Energy_ev 0.42

PM7_COSMO_Area_square_ang 976.92

PM7_COSMO_Volue_cubic_ang 1506.34

PM7_Electron_Affinity_ev -0.42

PM7_Ionization_Energy_ev 5.687

PM7_Energy_Gap_ev 6.107

PM7_Global_Hardness_ev 3.0535

PM7_Global_Softness_ev 0.3274930407728836

PM7_Chemical_Potential_ev -2.6335

PM7_Electronigativity_ev 2.6335

PM7_Back_Donation_Energy_ev -0.763375

PM7_Electrophilicity_ev 1.1356348861961683

OPENEYE_Name (3~{S})-4-[[(1~{S})-1-[[(1~{S})-3-amino-1-[[(1~{S})-2-[[(1~{S})-1-[[(1~{S})-1-[[(1~{S})-2-[[(1~{S})-1-carboxylato-3-methylsulfanyl-propyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]carbamoyl]-3-methylsulfanyl-propyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoyl]-3-oxo-propyl]carbamoyl]-3-methyl-butyl]amino]-3-[[(2~{S},3~{S})-2-[[(2~{S})-2-azaniumylpropanoyl]amino]-3-methyl-pentanoyl]amino]-4-oxo-butanoate

SMILES c1cc(ccc1CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)[O-])CCSC)Cc2ccc(cc2)O)C(C)C)CCSC)NC(=O)C(CC(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)[O-])NC(=O)C(C(C)CC)NC(=O)C(C)[NH3+])O

Canonical_SMILES CSCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCSC)Cc1ccc(cc1)O)C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H]([NH3+])C)CC(=O)O)CC(C)C)CC(=O)N)Cc1ccc(cc1)O

InChI 1/C56H85N11O16S2/c1-10-30(6)46(67-47(73)31(7)57)55(81)65-42(27-44(71)72)53(79)61-38(23-28(2)3)49(75)63-41(26-43(58)70)52(78)62-39(24-32-11-15-34(68)16-12-32)50(76)59-36(19-21-84-8)48(74)66-45(29(4)5)54(80)64-40(25-33-13-17-35(69)18-14-33)51(77)60-37(56(82)83)20-22-85-9/h11-18,28-31,36-42,45-46,68-69H,10,19-27,57H2,1-9H3,(H2,58,70)(H,59,76)(H,60,77)(H,61,79)(H,62,78)(H,63,75)(H,64,80)(H,65,81)(H,66,74)(H,67,73)(H,71,72)(H,82,83)/p-1/fC56H84N11O16S2/h57,59-67H,58H2/q-1

InChI_3D 1S/C56H85N11O16S2/c1-10-30(6)46(67-47(73)31(7)57)55(81)65-42(27-44(71)72)53(79)61-38(23-28(2)3)49(75)63-41(26-43(58)70)52(78)62-39(24-32-11-15-34(68)16-12-32)50(76)59-36(19-21-84-8)48(74)66-45(29(4)5)54(80)64-40(25-33-13-17-35(69)18-14-33)51(77)60-37(56(82)83)20-22-85-9/h11-18,28-31,36-42,45-46,68-69H,10,19-27,57H2,1-9H3,(H2,58,70)(H,59,76)(H,60,77)(H,61,79)(H,62,78)(H,63,75)(H,64,80)(H,65,81)(H,66,74)(H,67,73)(H,71,72)(H,82,83)/p+1/t30-,31-,36-,37-,38-,39-,40-,41-,42-,45-,46-/m0/s1

AuxInfo 1/1/N:25,27,28,29,30,31,26,32,33,38,1,2,3,4,5,6,7,8,39,40,42,43,41,34,35,36,37,54,55,56,44,9,10,11,12,48,53,49,45,52,46,47,13,23,51,50,14,18,19,15,22,16,17,21,20,24,58,57,62,67,63,59,60,66,61,65,64,80,81,68,78,82,69,73,74,70,77,71,72,76,75,79,83,84,85/E:(2,3)(4,5)(11,12)(13,14)(15,16)(17,18)(71,72)(82,83)/F:m/E:m/rA:169cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNNNNNNOOOOOOOOOOOOOOO-O-SSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;;;;;;;;;;;;;;;;;;;;s9;s10;s13;s23;s25;;;;s39;s40;s14s26;s15s34;s16s36;s17s37;s18s39;s19s41;s20;s21;s22s35;s24s40;s27s28s41;s29s30s51;s31s38s50;s13;s44;s16s45;s19s46;s20s47;s15s48;s17s49;s14s50;s18s51;s21s52;s22s53;d13;d14;d15;d16;d17;d18;d19;d20;d21;d22;d23;d24;s11;s12;s23;s24;s32s42;s33s43;s1;s2;s3;s4;s5;s6;s7;s8;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s45;s46;s47;s48;s49;s50;s51;s52;s53;s54;s55;s56;s57;s57;s58;s58;s59;s60;s61;s62;s63;s64;s65;s66;s67;s80;s81;s58;/rC:-.8675,.4975,0;.8675,.4975,0;-5.9985,-8.4796,0;-7.7335,-8.4796,0;-.8675,1.5027,0;.8675,1.5027,0;-5.9985,-9.4848,0;-7.7335,-9.4848,0;;-6.866,-7.9821,0;0,2.0104,0;-6.866,-9.9925,0;-.134,-6.25,0;6.5981,-.25,0;-2,-1.75,0;-.134,-3.25,0;3.2321,-1.884,0;-3.5,-3.616,0;1.366,-3.384,0;4.732,-1.75,0;-5.366,-5.116,0;-6.866,-4.9821,0;3.232,1.116,0;-9.4641,-5.4821,0;8.732,-1.75,0;5.5981,.75,0;4.366,-4.384,0;3.366,-5.384,0;-3.366,-6.116,0;-2.366,-5.116,0;6.732,-2.75,0;-6.5,-1.616,0;-10.5981,-1.5179,0;0,-1.75,0;-6.866,-6.9821,0;-.134,-5.25,0;3.232,.116,0;7.732,-1.75,0;-3.5,-1.616,0;-9.0981,-4.116,0;3.366,-3.384,0;-4.5,-1.616,0;-9.5981,-3.25,0;6.5981,.75,0;-1,-1.75,0;-.134,-4.25,0;3.2321,-.884,0;-3.5,-2.616,0;2.366,-3.384,0;5.732,-1.75,0;-4.366,-5.116,0;-6.866,-5.9821,0;-8.5981,-4.9821,0;3.366,-4.384,0;-3.366,-5.116,0;6.732,-1.75,0;-1,-6.75,0;7.5981,.75,0;-1,-2.75,0;.866,-4.25,0;4.232,-.884,0;-2.5,-2.616,0;2.366,-2.384,0;5.732,-.75,0;-4.366,-4.116,0;-5.866,-5.9821,0;-7.7321,-4.4821,0;.7321,-6.75,0;7.4641,-.75,0;-2.5,-.884,0;.7321,-2.75,0;4.0981,-2.384,0;-2.634,-4.116,0;.866,-2.5179,0;4.232,-2.616,0;-5.866,-4.25,0;-6,-4.4821,0;2.366,1.616,0;-9.4641,-6.4821,0;0,3.0104,0;-6.866,-10.9925,0;4.0981,1.616,0;-10.3301,-4.9821,0;-5.5,-1.616,0;-10.0981,-2.384,0;-1.3001,.2469,0;1.3001,.2469,0;-5.5659,-8.2289,0;-8.1662,-8.2289,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.5648,-9.7335,0;-8.1673,-9.7335,0;8.732,-1.25,0;8.732,-2.25,0;9.232,-1.75,0;5.5981,.25,0;5.5981,1.25,0;5.0981,.75,0;4.366,-3.884,0;4.366,-4.884,0;4.866,-4.384,0;2.866,-5.384,0;3.866,-5.384,0;3.366,-5.884,0;-3.866,-6.116,0;-2.866,-6.116,0;-3.366,-6.616,0;-2.366,-5.616,0;-2.366,-4.616,0;-1.866,-5.116,0;6.232,-2.75,0;7.232,-2.75,0;6.732,-3.25,0;-6.5,-1.116,0;-6.5,-2.116,0;-7,-1.616,0;-11.0311,-1.7679,0;-10.1651,-1.2679,0;-10.8481,-1.0849,0;.5,-1.75,0;0,-2.25,0;-7.366,-6.9821,0;-6.366,-6.9821,0;.366,-5.25,0;-.634,-5.25,0;2.732,.116,0;3.732,.116,0;7.732,-2.25,0;7.732,-1.25,0;-3,-1.616,0;-3.5,-1.116,0;-8.6651,-3.866,0;-9.5311,-4.366,0;3.866,-3.384,0;3.366,-2.884,0;-4.5,-1.116,0;-4.5,-2.116,0;-10.0311,-3.5,0;-9.1651,-3,0;6.5981,1.25,0;-1,-1.25,0;-.634,-4.25,0;2.7321,-.884,0;-4,-2.616,0;2.366,-3.884,0;5.732,-2.25,0;-4.366,-5.616,0;-7.366,-5.9821,0;-8.3481,-5.4151,0;2.866,-4.384,0;-3.366,-4.616,0;6.732,-1.25,0;-1,-7.25,0;-1.433,-6.5,0;7.5981,.25,0;7.5981,1.25,0;-1.433,-3,0;1.116,-4.683,0;4.482,-.451,0;-2.25,-3.049,0;1.933,-2.134,0;5.299,-.5,0;-4.799,-3.866,0;-5.616,-6.4151,0;-7.7321,-3.9821,0;-.433,3.2604,0;-6.433,-11.2425,0;8.0981,.75,0;

Duplicates CHEMBL5193915_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193915_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193915_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193915_p7.sdf

Formula	C₅₆H₈₄N₁₁O₁₆S₂
MW	1231.46
InChIKey	KUOKFFKKTITVER-GMXGNMPWNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	171
Number_Heavy_Atoms	85
Number_Rings	2
Number_Bonds	172
Rotat_Bonds	51
Unbranched_Chain	4
Chiral_Centers	11
ONatoms	27
HB_Donor	15
HB_Acceptor	16
OpenEye_HB_Donors	16
OpenEye_HB_Acceptors	14
Lipinski_HB_Donors	13
Lipinski_HB_Acceptors	27
Lipinski_Violations	3
XLogP3	0
XLogP	0.06
logP	2.7841
PSA	498.29
MR	319.255
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-796.72321
PM7_Total_Energy_ev	-15146.72781
PM7_Electronic_Energy_ev	-245242.27851
PM7_Dipole_Debye	36.76057
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.687
PM7_LUMO_Energy_ev	0.42
PM7_COSMO_Area_square_ang	976.92
PM7_COSMO_Volue_cubic_ang	1506.34
PM7_Electron_Affinity_ev	-0.42
PM7_Ionization_Energy_ev	5.687
PM7_Energy_Gap_ev	6.107
PM7_Global_Hardness_ev	3.0535
PM7_Global_Softness_ev	0.3274930407728836
PM7_Chemical_Potential_ev	-2.6335
PM7_Electronigativity_ev	2.6335
PM7_Back_Donation_Energy_ev	-0.763375
PM7_Electrophilicity_ev	1.1356348861961683
OPENEYE_Name	(3~{S})-4-[[(1~{S})-1-[[(1~{S})-3-amino-1-[[(1~{S})-2-[[(1~{S})-1-[[(1~{S})-1-[[(1~{S})-2-[[(1~{S})-1-carboxylato-3-methylsulfanyl-propyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]carbamoyl]-3-methylsulfanyl-propyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoyl]-3-oxo-propyl]carbamoyl]-3-methyl-butyl]amino]-3-[[(2~{S},3~{S})-2-[[(2~{S})-2-azaniumylpropanoyl]amino]-3-methyl-pentanoyl]amino]-4-oxo-butanoate
SMILES	c1cc(ccc1CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)[O-])CCSC)Cc2ccc(cc2)O)C(C)C)CCSC)NC(=O)C(CC(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)[O-])NC(=O)C(C(C)CC)NC(=O)C(C)[NH3+])O
Canonical_SMILES	CSCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCSC)Cc1ccc(cc1)O)C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H]([NH3+])C)CC(=O)O)CC(C)C)CC(=O)N)Cc1ccc(cc1)O
InChI	1/C56H85N11O16S2/c1-10-30(6)46(67-47(73)31(7)57)55(81)65-42(27-44(71)72)53(79)61-38(23-28(2)3)49(75)63-41(26-43(58)70)52(78)62-39(24-32-11-15-34(68)16-12-32)50(76)59-36(19-21-84-8)48(74)66-45(29(4)5)54(80)64-40(25-33-13-17-35(69)18-14-33)51(77)60-37(56(82)83)20-22-85-9/h11-18,28-31,36-42,45-46,68-69H,10,19-27,57H2,1-9H3,(H2,58,70)(H,59,76)(H,60,77)(H,61,79)(H,62,78)(H,63,75)(H,64,80)(H,65,81)(H,66,74)(H,67,73)(H,71,72)(H,82,83)/p-1/fC56H84N11O16S2/h57,59-67H,58H2/q-1
InChI_3D	1S/C56H85N11O16S2/c1-10-30(6)46(67-47(73)31(7)57)55(81)65-42(27-44(71)72)53(79)61-38(23-28(2)3)49(75)63-41(26-43(58)70)52(78)62-39(24-32-11-15-34(68)16-12-32)50(76)59-36(19-21-84-8)48(74)66-45(29(4)5)54(80)64-40(25-33-13-17-35(69)18-14-33)51(77)60-37(56(82)83)20-22-85-9/h11-18,28-31,36-42,45-46,68-69H,10,19-27,57H2,1-9H3,(H2,58,70)(H,59,76)(H,60,77)(H,61,79)(H,62,78)(H,63,75)(H,64,80)(H,65,81)(H,66,74)(H,67,73)(H,71,72)(H,82,83)/p+1/t30-,31-,36-,37-,38-,39-,40-,41-,42-,45-,46-/m0/s1
AuxInfo	1/1/N:25,27,28,29,30,31,26,32,33,38,1,2,3,4,5,6,7,8,39,40,42,43,41,34,35,36,37,54,55,56,44,9,10,11,12,48,53,49,45,52,46,47,13,23,51,50,14,18,19,15,22,16,17,21,20,24,58,57,62,67,63,59,60,66,61,65,64,80,81,68,78,82,69,73,74,70,77,71,72,76,75,79,83,84,85/E:(2,3)(4,5)(11,12)(13,14)(15,16)(17,18)(71,72)(82,83)/F:m/E:m/rA:169cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNNNNNNOOOOOOOOOOOOOOO-O-SSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;;;;;;;;;;;;;;;;;;;;s9;s10;s13;s23;s25;;;;s39;s40;s14s26;s15s34;s16s36;s17s37;s18s39;s19s41;s20;s21;s22s35;s24s40;s27s28s41;s29s30s51;s31s38s50;s13;s44;s16s45;s19s46;s20s47;s15s48;s17s49;s14s50;s18s51;s21s52;s22s53;d13;d14;d15;d16;d17;d18;d19;d20;d21;d22;d23;d24;s11;s12;s23;s24;s32s42;s33s43;s1;s2;s3;s4;s5;s6;s7;s8;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s45;s46;s47;s48;s49;s50;s51;s52;s53;s54;s55;s56;s57;s57;s58;s58;s59;s60;s61;s62;s63;s64;s65;s66;s67;s80;s81;s58;/rC:-.8675,.4975,0;.8675,.4975,0;-5.9985,-8.4796,0;-7.7335,-8.4796,0;-.8675,1.5027,0;.8675,1.5027,0;-5.9985,-9.4848,0;-7.7335,-9.4848,0;;-6.866,-7.9821,0;0,2.0104,0;-6.866,-9.9925,0;-.134,-6.25,0;6.5981,-.25,0;-2,-1.75,0;-.134,-3.25,0;3.2321,-1.884,0;-3.5,-3.616,0;1.366,-3.384,0;4.732,-1.75,0;-5.366,-5.116,0;-6.866,-4.9821,0;3.232,1.116,0;-9.4641,-5.4821,0;8.732,-1.75,0;5.5981,.75,0;4.366,-4.384,0;3.366,-5.384,0;-3.366,-6.116,0;-2.366,-5.116,0;6.732,-2.75,0;-6.5,-1.616,0;-10.5981,-1.5179,0;0,-1.75,0;-6.866,-6.9821,0;-.134,-5.25,0;3.232,.116,0;7.732,-1.75,0;-3.5,-1.616,0;-9.0981,-4.116,0;3.366,-3.384,0;-4.5,-1.616,0;-9.5981,-3.25,0;6.5981,.75,0;-1,-1.75,0;-.134,-4.25,0;3.2321,-.884,0;-3.5,-2.616,0;2.366,-3.384,0;5.732,-1.75,0;-4.366,-5.116,0;-6.866,-5.9821,0;-8.5981,-4.9821,0;3.366,-4.384,0;-3.366,-5.116,0;6.732,-1.75,0;-1,-6.75,0;7.5981,.75,0;-1,-2.75,0;.866,-4.25,0;4.232,-.884,0;-2.5,-2.616,0;2.366,-2.384,0;5.732,-.75,0;-4.366,-4.116,0;-5.866,-5.9821,0;-7.7321,-4.4821,0;.7321,-6.75,0;7.4641,-.75,0;-2.5,-.884,0;.7321,-2.75,0;4.0981,-2.384,0;-2.634,-4.116,0;.866,-2.5179,0;4.232,-2.616,0;-5.866,-4.25,0;-6,-4.4821,0;2.366,1.616,0;-9.4641,-6.4821,0;0,3.0104,0;-6.866,-10.9925,0;4.0981,1.616,0;-10.3301,-4.9821,0;-5.5,-1.616,0;-10.0981,-2.384,0;-1.3001,.2469,0;1.3001,.2469,0;-5.5659,-8.2289,0;-8.1662,-8.2289,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.5648,-9.7335,0;-8.1673,-9.7335,0;8.732,-1.25,0;8.732,-2.25,0;9.232,-1.75,0;5.5981,.25,0;5.5981,1.25,0;5.0981,.75,0;4.366,-3.884,0;4.366,-4.884,0;4.866,-4.384,0;2.866,-5.384,0;3.866,-5.384,0;3.366,-5.884,0;-3.866,-6.116,0;-2.866,-6.116,0;-3.366,-6.616,0;-2.366,-5.616,0;-2.366,-4.616,0;-1.866,-5.116,0;6.232,-2.75,0;7.232,-2.75,0;6.732,-3.25,0;-6.5,-1.116,0;-6.5,-2.116,0;-7,-1.616,0;-11.0311,-1.7679,0;-10.1651,-1.2679,0;-10.8481,-1.0849,0;.5,-1.75,0;0,-2.25,0;-7.366,-6.9821,0;-6.366,-6.9821,0;.366,-5.25,0;-.634,-5.25,0;2.732,.116,0;3.732,.116,0;7.732,-2.25,0;7.732,-1.25,0;-3,-1.616,0;-3.5,-1.116,0;-8.6651,-3.866,0;-9.5311,-4.366,0;3.866,-3.384,0;3.366,-2.884,0;-4.5,-1.116,0;-4.5,-2.116,0;-10.0311,-3.5,0;-9.1651,-3,0;6.5981,1.25,0;-1,-1.25,0;-.634,-4.25,0;2.7321,-.884,0;-4,-2.616,0;2.366,-3.884,0;5.732,-2.25,0;-4.366,-5.616,0;-7.366,-5.9821,0;-8.3481,-5.4151,0;2.866,-4.384,0;-3.366,-4.616,0;6.732,-1.25,0;-1,-7.25,0;-1.433,-6.5,0;7.5981,.25,0;7.5981,1.25,0;-1.433,-3,0;1.116,-4.683,0;4.482,-.451,0;-2.25,-3.049,0;1.933,-2.134,0;5.299,-.5,0;-4.799,-3.866,0;-5.616,-6.4151,0;-7.7321,-3.9821,0;-.433,3.2604,0;-6.433,-11.2425,0;8.0981,.75,0;
Duplicates	CHEMBL5193915_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193915_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193915_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193915_p7.sdf