CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192271 (105904)

Formula C₄₇H₇₉N₃O₃₅

MW 1246.14

InChIKey XRWGSEZKAMVRJP-POXIHDQUNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 164

Number_Heavy_Atoms 85

Number_Rings 7

Number_Bonds 170

Rotat_Bonds 43

Unbranched_Chain 2

Chiral_Centers 34

ONatoms 38

HB_Donor 22

HB_Acceptor 22

OpenEye_HB_Donors 22

OpenEye_HB_Acceptors 35

Lipinski_HB_Donors 22

Lipinski_HB_Acceptors 38

Lipinski_Violations 3

XLogP3 0

XLogP -13.1

logP -14.033

PSA 591.66

MR 258.429

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1479.45174

PM7_Total_Energy_ev -17732.29533

PM7_Electronic_Energy_ev -263834.17624

PM7_Dipole_Debye 8.55864

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.599

PM7_LUMO_Energy_ev 0.272

PM7_COSMO_Area_square_ang 984.06

PM7_COSMO_Volue_cubic_ang 1374.06

PM7_Electron_Affinity_ev -0.272

PM7_Ionization_Energy_ev 9.599

PM7_Energy_Gap_ev 9.871

PM7_Global_Hardness_ev 4.9355

PM7_Global_Softness_ev 0.20261371694863742

PM7_Chemical_Potential_ev -4.6635

PM7_Electronigativity_ev 4.6635

PM7_Back_Donation_Energy_ev -1.233875

PM7_Electrophilicity_ev 2.203245086617364

OPENEYE_Name ~{N}-[(2~{R},3~{R},4~{R},5~{S},6~{R})-5-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-acetamido-5-[(2~{S},3~{S},4~{S},5~{R},6~{R})-4-[(2~{R},3~{S},4~{S},5~{S},6~{R})-3-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2~{S},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2~{S},3~{R},4~{S},5~{R})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]acetamide

SMILES C(=O)(C)NC1C(C(C(OC1O)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)OC6C(C(C(C(O6)CO)O)O)O)O)NC(=O)C)OC7C(C(C(CO7)O)O)O)O)NC(=O)C)O

Canonical_SMILES OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)NC(=O)C)O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)NC(=O)C)O)[C@H]([C@H]([C@@H]1O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O

InChI 1/C47H79N3O35/c1-11(57)48-21-28(65)35(18(7-54)74-41(21)72)80-42-22(49-12(2)58)30(67)37(20(9-56)78-42)82-47-40(85-44-33(70)24(61)14(60)10-73-44)38(27(64)17(6-53)77-47)83-46-39(32(69)26(63)16(5-52)76-46)84-43-23(50-13(3)59)29(66)36(19(8-55)79-43)81-45-34(71)31(68)25(62)15(4-51)75-45/h14-47,51-56,60-72H,4-10H2,1-3H3,(H,48,57)(H,49,58)(H,50,59)/f/h48-50H

InChI_3D 1S/C47H79N3O35/c1-11(57)48-21-28(65)35(18(7-54)74-41(21)72)80-42-22(49-12(2)58)30(67)37(20(9-56)78-42)82-47-40(85-44-33(70)24(61)14(60)10-73-44)38(27(64)17(6-53)77-47)83-46-39(32(69)26(63)16(5-52)76-46)84-43-23(50-13(3)59)29(66)36(19(8-55)79-43)81-45-34(71)31(68)25(62)15(4-51)75-45/h14-47,51-56,60-72H,4-10H2,1-3H3,(H,48,57)(H,49,58)(H,50,59)/t14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24+,25+,26-,27-,28-,29-,30-,31+,32+,33-,34-,35-,36-,37-,38+,39+,40+,41-,42+,43+,44+,45+,46-,47+/m1/s1

AuxInfo 1/1/N:39,40,41,42,43,44,45,46,47,4,1,2,3,8,26,27,28,29,30,31,5,6,7,12,16,17,18,9,11,10,13,14,22,23,19,20,21,15,24,25,32,33,34,35,36,37,38,48,49,50,74,75,76,77,78,79,51,52,53,61,65,68,69,70,62,64,63,66,67,71,72,73,54,58,55,56,57,60,59,81,82,83,80,84,85/F:m/rA:164cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s5;s6;s7;s8;;;;s13;s14;s15;s9;s11;s10;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s5;s6;s7;s22;s23;s24;s25;s1;s2;s3;s26;s27;s28;s29;s30;s31;s1s5;s2s6;s3s7;d1;d2;d3;s4s35;s26s36;s27s37;s28s38;s29s32;s30s34;s31s33;s8;s9;s10;s11;s12;s13;s14;s16;s17;s18;s22;s23;s32;s42;s43;s44;s45;s46;s47;s15s37;s19s33;s20s36;s21s38;s24s34;s25s35;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s49;s50;s61;s62;s63;s64;s65;s66;s67;s68;s69;s70;s71;s72;s73;s74;s75;s76;s77;s78;s79;/rC:-10.3696,2.3474,0;-4.9392,2.6717,0;9.2703,3.8453,0;-.8675,1.5027,0;-8.7951,4.1732,0;-3.6145,3.7876,0;7.1617,5.0144,0;-.8675,.4975,0;-7.9262,3.6782,0;-2.747,3.2901,0;8.0278,5.5144,0;;9.8517,10.5976,0;5.0895,1.2317,0;2.4626,4.8479,0;10.7192,10.1001,0;4.2249,.7292,0;2.1279,5.7903,0;-7.0602,4.1783,0;8.0337,6.5144,0;-1.8795,3.7876,0;.8675,.4975,0;8.9843,10.1,0;5.0924,2.2318,0;1.8182,4.0831,0;10.7193,9.0949,0;3.3544,1.2318,0;1.1388,5.9697,0;-7.0631,5.1835,0;7.1646,7.0195,0;-1.8795,4.7928,0;-8.7981,5.1784,0;-3.6145,4.7928,0;6.2927,5.5195,0;.8675,1.5027,0;8.9843,9.0948,0;4.2219,2.7344,0;.8292,4.2625,0;-10.7071,1.406,0;-5.2794,1.7314,0;9.9123,3.0786,0;11.3243,7.4528,0;3.0142,.2914,0;1.7486,7.61,0;-6.4629,6.8273,0;6.049,8.3678,0;-1.2745,6.4349,0;-9.3857,2.5258,0;-3.9547,2.8473,0;8.2853,3.6727,0;-11.0161,3.1103,0;-5.5835,3.4365,0;9.6132,4.7847,0;0,2.0104,0;9.8518,8.5872,0;3.3485,2.2369,0;.4844,5.2067,0;-7.9321,5.6886,0;6.2897,6.5247,0;-2.747,5.3005,0;-1.4629,-1.1481,0;-7.2819,2.9135,0;-2.105,2.5235,0;9.7524,5.8115,0;.642,-.7667,0;8.7281,11.9392,0;6.0745,1.4044,0;11.3145,11.7457,0;5.3524,-.6092,0;3.8533,6.0824,0;1.4629,-1.1481,0;7.2606,9.7978,0;-10.52,4.8661,0;11.6701,6.5145,0;2.6741,-.6489,0;2.0971,8.5473,0;-6.12,7.7667,0;5.4114,9.1382,0;-.9288,7.3733,0;3.1023,4.0793,0;-5.3373,4.4856,0;8.6386,8.1565,0;-.1558,4.0898,0;5.6926,3.8756,0;1.2132,2.441,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-9.2879,4.2581,0;-4.107,3.874,0;6.8396,4.632,0;-1.36,.5838,0;-8.2461,3.294,0;-3.0681,2.9068,0;8.1979,5.0442,0;-.321,-.3833,0;10.1727,10.9809,0;5.261,.762,0;2.897,5.0954,0;11.2117,10.0138,0;3.9039,.3459,0;2.1308,6.2903,0;-6.8887,3.7086,0;8.5256,6.4252,0;-1.7094,3.3174,0;1.36,.5838,0;8.8141,10.5702,0;5.5847,2.144,0;2.2505,3.8319,0;11.2115,9.1827,0;2.8617,1.3167,0;.708,6.2235,0;-6.5706,5.0971,0;7.4879,7.401,0;-1.3873,4.705,0;-8.9723,5.647,0;-3.7874,5.262,0;5.8002,5.6059,0;1.3597,1.4149,0;8.492,9.1826,0;4.5441,3.1167,0;.8277,3.7625,0;-11.1777,1.5748,0;-10.2364,1.2373,0;-10.8758,.9354,0;-5.7496,1.9015,0;-4.8092,1.5613,0;-5.4495,1.2612,0;9.5289,2.7576,0;10.2956,3.3997,0;10.2333,2.6953,0;11.7935,7.6257,0;10.8552,7.2799,0;3.4844,.1214,0;2.5441,.4615,0;2.2173,7.4358,0;1.28,7.7842,0;-6.9326,6.9988,0;-5.9933,6.6559,0;5.6637,8.049,0;6.4342,8.6866,0;-1.7437,6.6078,0;-.8054,6.2621,0;-9.0624,2.1444,0;-3.6326,2.4649,0;8.1138,3.203,0;-1.9551,-1.2359,0;-7.452,2.4433,0;-2.2764,2.0538,0;9.9252,6.2807,0;.4706,-1.2363,0;8.8996,12.4089,0;6.3955,1.0211,0;11.8068,11.8335,0;5.1823,-1.0794,0;4.0275,6.551,0;1.9551,-1.2359,0;6.9395,10.1811,0;-10.8433,5.2475,0;12.1628,6.4296,0;2.9962,-1.0313,0;2.5901,8.6308,0;-6.441,8.15,0;4.9185,9.0548,0;-1.2487,7.7575,0;

Duplicates ChEBI192271

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192271.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192271.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192271.sdf

Formula	C₄₇H₇₉N₃O₃₅
MW	1246.14
InChIKey	XRWGSEZKAMVRJP-POXIHDQUNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	164
Number_Heavy_Atoms	85
Number_Rings	7
Number_Bonds	170
Rotat_Bonds	43
Unbranched_Chain	2
Chiral_Centers	34
ONatoms	38
HB_Donor	22
HB_Acceptor	22
OpenEye_HB_Donors	22
OpenEye_HB_Acceptors	35
Lipinski_HB_Donors	22
Lipinski_HB_Acceptors	38
Lipinski_Violations	3
XLogP3	0
XLogP	-13.1
logP	-14.033
PSA	591.66
MR	258.429
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1479.45174
PM7_Total_Energy_ev	-17732.29533
PM7_Electronic_Energy_ev	-263834.17624
PM7_Dipole_Debye	8.55864
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.599
PM7_LUMO_Energy_ev	0.272
PM7_COSMO_Area_square_ang	984.06
PM7_COSMO_Volue_cubic_ang	1374.06
PM7_Electron_Affinity_ev	-0.272
PM7_Ionization_Energy_ev	9.599
PM7_Energy_Gap_ev	9.871
PM7_Global_Hardness_ev	4.9355
PM7_Global_Softness_ev	0.20261371694863742
PM7_Chemical_Potential_ev	-4.6635
PM7_Electronigativity_ev	4.6635
PM7_Back_Donation_Energy_ev	-1.233875
PM7_Electrophilicity_ev	2.203245086617364
OPENEYE_Name	~{N}-[(2~{R},3~{R},4~{R},5~{S},6~{R})-5-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-acetamido-5-[(2~{S},3~{S},4~{S},5~{R},6~{R})-4-[(2~{R},3~{S},4~{S},5~{S},6~{R})-3-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2~{S},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2~{S},3~{R},4~{S},5~{R})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]acetamide
SMILES	C(=O)(C)NC1C(C(C(OC1O)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)OC6C(C(C(C(O6)CO)O)O)O)O)NC(=O)C)OC7C(C(C(CO7)O)O)O)O)NC(=O)C)O
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)NC(=O)C)O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)NC(=O)C)O)[C@H]([C@H]([C@@H]1O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O
InChI	1/C47H79N3O35/c1-11(57)48-21-28(65)35(18(7-54)74-41(21)72)80-42-22(49-12(2)58)30(67)37(20(9-56)78-42)82-47-40(85-44-33(70)24(61)14(60)10-73-44)38(27(64)17(6-53)77-47)83-46-39(32(69)26(63)16(5-52)76-46)84-43-23(50-13(3)59)29(66)36(19(8-55)79-43)81-45-34(71)31(68)25(62)15(4-51)75-45/h14-47,51-56,60-72H,4-10H2,1-3H3,(H,48,57)(H,49,58)(H,50,59)/f/h48-50H
InChI_3D	1S/C47H79N3O35/c1-11(57)48-21-28(65)35(18(7-54)74-41(21)72)80-42-22(49-12(2)58)30(67)37(20(9-56)78-42)82-47-40(85-44-33(70)24(61)14(60)10-73-44)38(27(64)17(6-53)77-47)83-46-39(32(69)26(63)16(5-52)76-46)84-43-23(50-13(3)59)29(66)36(19(8-55)79-43)81-45-34(71)31(68)25(62)15(4-51)75-45/h14-47,51-56,60-72H,4-10H2,1-3H3,(H,48,57)(H,49,58)(H,50,59)/t14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24+,25+,26-,27-,28-,29-,30-,31+,32+,33-,34-,35-,36-,37-,38+,39+,40+,41-,42+,43+,44+,45+,46-,47+/m1/s1
AuxInfo	1/1/N:39,40,41,42,43,44,45,46,47,4,1,2,3,8,26,27,28,29,30,31,5,6,7,12,16,17,18,9,11,10,13,14,22,23,19,20,21,15,24,25,32,33,34,35,36,37,38,48,49,50,74,75,76,77,78,79,51,52,53,61,65,68,69,70,62,64,63,66,67,71,72,73,54,58,55,56,57,60,59,81,82,83,80,84,85/F:m/rA:164cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s5;s6;s7;s8;;;;s13;s14;s15;s9;s11;s10;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s5;s6;s7;s22;s23;s24;s25;s1;s2;s3;s26;s27;s28;s29;s30;s31;s1s5;s2s6;s3s7;d1;d2;d3;s4s35;s26s36;s27s37;s28s38;s29s32;s30s34;s31s33;s8;s9;s10;s11;s12;s13;s14;s16;s17;s18;s22;s23;s32;s42;s43;s44;s45;s46;s47;s15s37;s19s33;s20s36;s21s38;s24s34;s25s35;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s49;s50;s61;s62;s63;s64;s65;s66;s67;s68;s69;s70;s71;s72;s73;s74;s75;s76;s77;s78;s79;/rC:-10.3696,2.3474,0;-4.9392,2.6717,0;9.2703,3.8453,0;-.8675,1.5027,0;-8.7951,4.1732,0;-3.6145,3.7876,0;7.1617,5.0144,0;-.8675,.4975,0;-7.9262,3.6782,0;-2.747,3.2901,0;8.0278,5.5144,0;;9.8517,10.5976,0;5.0895,1.2317,0;2.4626,4.8479,0;10.7192,10.1001,0;4.2249,.7292,0;2.1279,5.7903,0;-7.0602,4.1783,0;8.0337,6.5144,0;-1.8795,3.7876,0;.8675,.4975,0;8.9843,10.1,0;5.0924,2.2318,0;1.8182,4.0831,0;10.7193,9.0949,0;3.3544,1.2318,0;1.1388,5.9697,0;-7.0631,5.1835,0;7.1646,7.0195,0;-1.8795,4.7928,0;-8.7981,5.1784,0;-3.6145,4.7928,0;6.2927,5.5195,0;.8675,1.5027,0;8.9843,9.0948,0;4.2219,2.7344,0;.8292,4.2625,0;-10.7071,1.406,0;-5.2794,1.7314,0;9.9123,3.0786,0;11.3243,7.4528,0;3.0142,.2914,0;1.7486,7.61,0;-6.4629,6.8273,0;6.049,8.3678,0;-1.2745,6.4349,0;-9.3857,2.5258,0;-3.9547,2.8473,0;8.2853,3.6727,0;-11.0161,3.1103,0;-5.5835,3.4365,0;9.6132,4.7847,0;0,2.0104,0;9.8518,8.5872,0;3.3485,2.2369,0;.4844,5.2067,0;-7.9321,5.6886,0;6.2897,6.5247,0;-2.747,5.3005,0;-1.4629,-1.1481,0;-7.2819,2.9135,0;-2.105,2.5235,0;9.7524,5.8115,0;.642,-.7667,0;8.7281,11.9392,0;6.0745,1.4044,0;11.3145,11.7457,0;5.3524,-.6092,0;3.8533,6.0824,0;1.4629,-1.1481,0;7.2606,9.7978,0;-10.52,4.8661,0;11.6701,6.5145,0;2.6741,-.6489,0;2.0971,8.5473,0;-6.12,7.7667,0;5.4114,9.1382,0;-.9288,7.3733,0;3.1023,4.0793,0;-5.3373,4.4856,0;8.6386,8.1565,0;-.1558,4.0898,0;5.6926,3.8756,0;1.2132,2.441,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-9.2879,4.2581,0;-4.107,3.874,0;6.8396,4.632,0;-1.36,.5838,0;-8.2461,3.294,0;-3.0681,2.9068,0;8.1979,5.0442,0;-.321,-.3833,0;10.1727,10.9809,0;5.261,.762,0;2.897,5.0954,0;11.2117,10.0138,0;3.9039,.3459,0;2.1308,6.2903,0;-6.8887,3.7086,0;8.5256,6.4252,0;-1.7094,3.3174,0;1.36,.5838,0;8.8141,10.5702,0;5.5847,2.144,0;2.2505,3.8319,0;11.2115,9.1827,0;2.8617,1.3167,0;.708,6.2235,0;-6.5706,5.0971,0;7.4879,7.401,0;-1.3873,4.705,0;-8.9723,5.647,0;-3.7874,5.262,0;5.8002,5.6059,0;1.3597,1.4149,0;8.492,9.1826,0;4.5441,3.1167,0;.8277,3.7625,0;-11.1777,1.5748,0;-10.2364,1.2373,0;-10.8758,.9354,0;-5.7496,1.9015,0;-4.8092,1.5613,0;-5.4495,1.2612,0;9.5289,2.7576,0;10.2956,3.3997,0;10.2333,2.6953,0;11.7935,7.6257,0;10.8552,7.2799,0;3.4844,.1214,0;2.5441,.4615,0;2.2173,7.4358,0;1.28,7.7842,0;-6.9326,6.9988,0;-5.9933,6.6559,0;5.6637,8.049,0;6.4342,8.6866,0;-1.7437,6.6078,0;-.8054,6.2621,0;-9.0624,2.1444,0;-3.6326,2.4649,0;8.1138,3.203,0;-1.9551,-1.2359,0;-7.452,2.4433,0;-2.2764,2.0538,0;9.9252,6.2807,0;.4706,-1.2363,0;8.8996,12.4089,0;6.3955,1.0211,0;11.8068,11.8335,0;5.1823,-1.0794,0;4.0275,6.551,0;1.9551,-1.2359,0;6.9395,10.1811,0;-10.8433,5.2475,0;12.1628,6.4296,0;2.9962,-1.0313,0;2.5901,8.6308,0;-6.441,8.15,0;4.9185,9.0548,0;-1.2487,7.7575,0;
Duplicates	ChEBI192271
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192271.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192271.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192271.sdf