CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191213 (105058)

Formula C₄₇H₇₉N₃O₃₄

MW 1230.14

InChIKey YHYCITYDVZPKQN-POXIHDQUNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 163

Number_Heavy_Atoms 84

Number_Rings 7

Number_Bonds 169

Rotat_Bonds 41

Unbranched_Chain 2

Chiral_Centers 34

ONatoms 37

HB_Donor 21

HB_Acceptor 21

OpenEye_HB_Donors 21

OpenEye_HB_Acceptors 34

Lipinski_HB_Donors 21

Lipinski_HB_Acceptors 37

Lipinski_Violations 3

XLogP3 0

XLogP -11.93

logP -13.0054

PSA 571.43

MR 257.268

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1467.74261

PM7_Total_Energy_ev -17437.8946

PM7_Electronic_Energy_ev -268599.27298

PM7_Dipole_Debye 8.0769

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.704

PM7_LUMO_Energy_ev 0.25

PM7_COSMO_Area_square_ang 924.14

PM7_COSMO_Volue_cubic_ang 1359.71

PM7_Electron_Affinity_ev -0.25

PM7_Ionization_Energy_ev 9.704

PM7_Energy_Gap_ev 9.954

PM7_Global_Hardness_ev 4.977

PM7_Global_Softness_ev 0.20092425155716295

PM7_Chemical_Potential_ev -4.727

PM7_Electronigativity_ev 4.727

PM7_Back_Donation_Energy_ev -1.24425

PM7_Electrophilicity_ev 2.2447788828611612

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-4,5-dihydroxy-6-(hydroxymethyl)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-[[(2~{R},3~{S},4~{R},5~{S},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-3-yl]acetamide

SMILES C(=O)(C)NC1C(C(C(OC1O)COC2C(C(C(C(O2)C)O)O)O)OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)O)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)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[C@@H]3O[C@@H](C)[C@H]([C@H]([C@@H]3O)O)O)O[C@H]([C@@H]([C@H]2O)NC(=O)C)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)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)O)O)O)O)NC(=O)C

InChI 1/C47H79N3O34/c1-11-24(59)32(67)35(70)44(74-11)73-10-20-37(30(65)21(41(71)75-20)48-12(2)55)80-43-23(50-14(4)57)31(66)36(19(8-54)79-43)81-47-40(84-45-34(69)25(60)15(58)9-72-45)38(28(63)18(7-53)78-47)82-46-39(33(68)27(62)17(6-52)77-46)83-42-22(49-13(3)56)29(64)26(61)16(5-51)76-42/h11,15-47,51-54,58-71H,5-10H2,1-4H3,(H,48,55)(H,49,56)(H,50,57)/f/h48-50H

InChI_3D 1S/C47H79N3O34/c1-11-24(59)32(67)35(70)44(74-11)73-10-20-37(30(65)21(41(71)75-20)48-12(2)55)80-43-23(50-14(4)57)31(66)36(19(8-54)79-43)81-47-40(84-45-34(69)25(60)15(58)9-72-45)38(28(63)18(7-53)78-47)82-46-39(33(68)27(62)17(6-52)77-46)83-42-22(49-13(3)56)29(64)26(61)16(5-51)76-42/h11,15-47,51-54,58-71H,5-10H2,1-4H3,(H,48,55)(H,49,56)(H,50,57)/t11-,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-/m0/s1

AuxInfo 1/1/N:42,39,40,41,43,44,45,46,4,47,26,1,2,3,8,27,28,29,31,30,5,6,7,17,12,16,18,19,10,9,11,13,14,22,23,21,20,15,24,25,32,33,34,36,35,37,38,48,49,50,75,76,77,78,51,52,53,61,69,65,68,70,71,63,62,64,66,67,72,73,74,54,84,55,59,56,57,58,60,80,81,79,82,83/F:m/rA:163cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s5;s6;s7;s8;;;;s10;s13;s14;s15;s9;s11;s12;s13;s14;s15;s17;s16;s18;s19;s20;s21;s5;s6;s7;s22;s23;s24;s25;s1;s2;s3;s26;s27;s28;s29;s31;s30;s1s5;s2s6;s3s7;d1;d2;d3;s4s35;s26s36;s27s33;s28s37;s29s38;s30s32;s31s34;s8;s9;s10;s11;s12;s13;s14;s16;s17;s18;s19;s22;s23;s32;s43;s44;s45;s46;s15s37;s20s34;s21s38;s24s33;s25s35;s36s47;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;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;/rC:-10.3696,2.3474,0;9.2703,3.8453,0;-4.9392,2.6717,0;-.8675,1.5027,0;-8.7951,4.1732,0;7.1617,5.0144,0;-3.6145,3.7876,0;-.8675,.4975,0;-7.9262,3.6782,0;8.0278,5.5144,0;-2.747,3.2901,0;;-5.4672,10.4133,0;5.0895,1.2317,0;2.4626,4.8479,0;8.0337,6.5144,0;-6.4507,10.5946,0;4.2249,.7292,0;2.1279,5.7903,0;-7.0602,4.1783,0;-1.8795,3.7876,0;.8675,.4975,0;-5.1271,9.4729,0;5.0924,2.2318,0;1.8182,4.0831,0;-7.1006,9.8278,0;7.1646,7.0195,0;3.3544,1.2318,0;1.1388,5.9697,0;-7.0631,5.1835,0;-1.8795,4.7928,0;-8.7981,5.1784,0;6.2927,5.5195,0;-3.6145,4.7928,0;.8675,1.5027,0;-5.777,8.706,0;4.2219,2.7344,0;.8292,4.2625,0;-10.7071,1.406,0;9.9123,3.0786,0;-5.2794,1.7314,0;-7.971,9.3355,0;6.049,8.3678,0;3.0142,.2914,0;1.7486,7.61,0;-1.2745,6.4349,0;-6.4629,6.8273,0;-9.3857,2.5258,0;8.2853,3.6727,0;-3.9547,2.8473,0;-11.0161,3.1103,0;9.6132,4.7847,0;-5.5835,3.4365,0;0,2.0104,0;-6.7671,8.8796,0;6.2897,6.5247,0;3.3485,2.2369,0;.4844,5.2067,0;-7.9321,5.6886,0;-2.747,5.3005,0;-1.4629,-1.1481,0;-7.2819,2.9135,0;9.7524,5.8115,0;-2.105,2.5235,0;.642,-.7667,0;-3.7426,10.7103,0;6.0745,1.4044,0;8.6386,8.1565,0;-5.8408,12.235,0;5.3524,-.6092,0;3.8533,6.0824,0;1.4629,-1.1481,0;-4.0075,8.1278,0;-10.52,4.8661,0;5.4114,9.1382,0;2.6741,-.6489,0;2.0971,8.5473,0;-.9288,7.3733,0;3.1023,4.0793,0;-5.3373,4.4856,0;-.1558,4.0898,0;5.6926,3.8756,0;1.2132,2.441,0;-6.12,7.7667,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-9.2879,4.2581,0;6.8396,4.632,0;-4.107,3.874,0;-1.36,.5838,0;-8.2461,3.294,0;8.1979,5.0442,0;-3.0681,2.9068,0;-.321,-.3833,0;-5.4643,10.9133,0;5.261,.762,0;2.897,5.0954,0;8.5256,6.4252,0;-6.8822,10.8472,0;3.9039,.3459,0;2.1308,6.2903,0;-6.8887,3.7086,0;-1.7094,3.3174,0;1.36,.5838,0;-4.6933,9.7216,0;5.5847,2.144,0;2.2505,3.8319,0;-7.4193,10.213,0;7.4879,7.401,0;2.8617,1.3167,0;.708,6.2235,0;-6.5706,5.0971,0;-1.3873,4.705,0;-8.9723,5.647,0;5.8002,5.6059,0;-3.7874,5.262,0;1.3597,1.4149,0;-5.3447,8.4548,0;4.5441,3.1167,0;.8277,3.7625,0;-11.1777,1.5748,0;-10.2364,1.2373,0;-10.8758,.9354,0;9.5289,2.7576,0;10.2956,3.3997,0;10.2333,2.6953,0;-5.7496,1.9015,0;-4.8092,1.5613,0;-5.4495,1.2612,0;-8.2172,9.7707,0;-7.7249,8.9003,0;-8.4062,9.0894,0;5.6637,8.049,0;6.4342,8.6866,0;3.4844,.1214,0;2.5441,.4615,0;2.2173,7.4358,0;1.28,7.7842,0;-1.7437,6.6078,0;-.8054,6.2621,0;-5.9933,6.6559,0;-6.9326,6.9988,0;-9.0624,2.1444,0;8.1138,3.203,0;-3.6326,2.4649,0;-1.9551,-1.2359,0;-7.452,2.4433,0;9.9252,6.2807,0;-2.2764,2.0538,0;.4706,-1.2363,0;-3.5697,11.1795,0;6.3955,1.0211,0;9.1313,8.2414,0;-6.1596,12.6202,0;5.1823,-1.0794,0;4.0275,6.551,0;1.9551,-1.2359,0;-3.5148,8.2127,0;-10.8433,5.2475,0;4.9185,9.0548,0;2.9962,-1.0313,0;2.5901,8.6308,0;-1.2487,7.7575,0;

Duplicates ChEBI191213

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191213.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191213.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191213.sdf

Formula	C₄₇H₇₉N₃O₃₄
MW	1230.14
InChIKey	YHYCITYDVZPKQN-POXIHDQUNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	163
Number_Heavy_Atoms	84
Number_Rings	7
Number_Bonds	169
Rotat_Bonds	41
Unbranched_Chain	2
Chiral_Centers	34
ONatoms	37
HB_Donor	21
HB_Acceptor	21
OpenEye_HB_Donors	21
OpenEye_HB_Acceptors	34
Lipinski_HB_Donors	21
Lipinski_HB_Acceptors	37
Lipinski_Violations	3
XLogP3	0
XLogP	-11.93
logP	-13.0054
PSA	571.43
MR	257.268
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1467.74261
PM7_Total_Energy_ev	-17437.8946
PM7_Electronic_Energy_ev	-268599.27298
PM7_Dipole_Debye	8.0769
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.704
PM7_LUMO_Energy_ev	0.25
PM7_COSMO_Area_square_ang	924.14
PM7_COSMO_Volue_cubic_ang	1359.71
PM7_Electron_Affinity_ev	-0.25
PM7_Ionization_Energy_ev	9.704
PM7_Energy_Gap_ev	9.954
PM7_Global_Hardness_ev	4.977
PM7_Global_Softness_ev	0.20092425155716295
PM7_Chemical_Potential_ev	-4.727
PM7_Electronigativity_ev	4.727
PM7_Back_Donation_Energy_ev	-1.24425
PM7_Electrophilicity_ev	2.2447788828611612
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-4,5-dihydroxy-6-(hydroxymethyl)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-[[(2~{R},3~{S},4~{R},5~{S},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-3-yl]acetamide
SMILES	C(=O)(C)NC1C(C(C(OC1O)COC2C(C(C(C(O2)C)O)O)O)OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)O)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)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[C@@H]3O[C@@H](C)[C@H]([C@H]([C@@H]3O)O)O)O[C@H]([C@@H]([C@H]2O)NC(=O)C)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)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)O)O)O)O)NC(=O)C
InChI	1/C47H79N3O34/c1-11-24(59)32(67)35(70)44(74-11)73-10-20-37(30(65)21(41(71)75-20)48-12(2)55)80-43-23(50-14(4)57)31(66)36(19(8-54)79-43)81-47-40(84-45-34(69)25(60)15(58)9-72-45)38(28(63)18(7-53)78-47)82-46-39(33(68)27(62)17(6-52)77-46)83-42-22(49-13(3)56)29(64)26(61)16(5-51)76-42/h11,15-47,51-54,58-71H,5-10H2,1-4H3,(H,48,55)(H,49,56)(H,50,57)/f/h48-50H
InChI_3D	1S/C47H79N3O34/c1-11-24(59)32(67)35(70)44(74-11)73-10-20-37(30(65)21(41(71)75-20)48-12(2)55)80-43-23(50-14(4)57)31(66)36(19(8-54)79-43)81-47-40(84-45-34(69)25(60)15(58)9-72-45)38(28(63)18(7-53)78-47)82-46-39(33(68)27(62)17(6-52)77-46)83-42-22(49-13(3)56)29(64)26(61)16(5-51)76-42/h11,15-47,51-54,58-71H,5-10H2,1-4H3,(H,48,55)(H,49,56)(H,50,57)/t11-,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-/m0/s1
AuxInfo	1/1/N:42,39,40,41,43,44,45,46,4,47,26,1,2,3,8,27,28,29,31,30,5,6,7,17,12,16,18,19,10,9,11,13,14,22,23,21,20,15,24,25,32,33,34,36,35,37,38,48,49,50,75,76,77,78,51,52,53,61,69,65,68,70,71,63,62,64,66,67,72,73,74,54,84,55,59,56,57,58,60,80,81,79,82,83/F:m/rA:163cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s5;s6;s7;s8;;;;s10;s13;s14;s15;s9;s11;s12;s13;s14;s15;s17;s16;s18;s19;s20;s21;s5;s6;s7;s22;s23;s24;s25;s1;s2;s3;s26;s27;s28;s29;s31;s30;s1s5;s2s6;s3s7;d1;d2;d3;s4s35;s26s36;s27s33;s28s37;s29s38;s30s32;s31s34;s8;s9;s10;s11;s12;s13;s14;s16;s17;s18;s19;s22;s23;s32;s43;s44;s45;s46;s15s37;s20s34;s21s38;s24s33;s25s35;s36s47;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;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;/rC:-10.3696,2.3474,0;9.2703,3.8453,0;-4.9392,2.6717,0;-.8675,1.5027,0;-8.7951,4.1732,0;7.1617,5.0144,0;-3.6145,3.7876,0;-.8675,.4975,0;-7.9262,3.6782,0;8.0278,5.5144,0;-2.747,3.2901,0;;-5.4672,10.4133,0;5.0895,1.2317,0;2.4626,4.8479,0;8.0337,6.5144,0;-6.4507,10.5946,0;4.2249,.7292,0;2.1279,5.7903,0;-7.0602,4.1783,0;-1.8795,3.7876,0;.8675,.4975,0;-5.1271,9.4729,0;5.0924,2.2318,0;1.8182,4.0831,0;-7.1006,9.8278,0;7.1646,7.0195,0;3.3544,1.2318,0;1.1388,5.9697,0;-7.0631,5.1835,0;-1.8795,4.7928,0;-8.7981,5.1784,0;6.2927,5.5195,0;-3.6145,4.7928,0;.8675,1.5027,0;-5.777,8.706,0;4.2219,2.7344,0;.8292,4.2625,0;-10.7071,1.406,0;9.9123,3.0786,0;-5.2794,1.7314,0;-7.971,9.3355,0;6.049,8.3678,0;3.0142,.2914,0;1.7486,7.61,0;-1.2745,6.4349,0;-6.4629,6.8273,0;-9.3857,2.5258,0;8.2853,3.6727,0;-3.9547,2.8473,0;-11.0161,3.1103,0;9.6132,4.7847,0;-5.5835,3.4365,0;0,2.0104,0;-6.7671,8.8796,0;6.2897,6.5247,0;3.3485,2.2369,0;.4844,5.2067,0;-7.9321,5.6886,0;-2.747,5.3005,0;-1.4629,-1.1481,0;-7.2819,2.9135,0;9.7524,5.8115,0;-2.105,2.5235,0;.642,-.7667,0;-3.7426,10.7103,0;6.0745,1.4044,0;8.6386,8.1565,0;-5.8408,12.235,0;5.3524,-.6092,0;3.8533,6.0824,0;1.4629,-1.1481,0;-4.0075,8.1278,0;-10.52,4.8661,0;5.4114,9.1382,0;2.6741,-.6489,0;2.0971,8.5473,0;-.9288,7.3733,0;3.1023,4.0793,0;-5.3373,4.4856,0;-.1558,4.0898,0;5.6926,3.8756,0;1.2132,2.441,0;-6.12,7.7667,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-9.2879,4.2581,0;6.8396,4.632,0;-4.107,3.874,0;-1.36,.5838,0;-8.2461,3.294,0;8.1979,5.0442,0;-3.0681,2.9068,0;-.321,-.3833,0;-5.4643,10.9133,0;5.261,.762,0;2.897,5.0954,0;8.5256,6.4252,0;-6.8822,10.8472,0;3.9039,.3459,0;2.1308,6.2903,0;-6.8887,3.7086,0;-1.7094,3.3174,0;1.36,.5838,0;-4.6933,9.7216,0;5.5847,2.144,0;2.2505,3.8319,0;-7.4193,10.213,0;7.4879,7.401,0;2.8617,1.3167,0;.708,6.2235,0;-6.5706,5.0971,0;-1.3873,4.705,0;-8.9723,5.647,0;5.8002,5.6059,0;-3.7874,5.262,0;1.3597,1.4149,0;-5.3447,8.4548,0;4.5441,3.1167,0;.8277,3.7625,0;-11.1777,1.5748,0;-10.2364,1.2373,0;-10.8758,.9354,0;9.5289,2.7576,0;10.2956,3.3997,0;10.2333,2.6953,0;-5.7496,1.9015,0;-4.8092,1.5613,0;-5.4495,1.2612,0;-8.2172,9.7707,0;-7.7249,8.9003,0;-8.4062,9.0894,0;5.6637,8.049,0;6.4342,8.6866,0;3.4844,.1214,0;2.5441,.4615,0;2.2173,7.4358,0;1.28,7.7842,0;-1.7437,6.6078,0;-.8054,6.2621,0;-5.9933,6.6559,0;-6.9326,6.9988,0;-9.0624,2.1444,0;8.1138,3.203,0;-3.6326,2.4649,0;-1.9551,-1.2359,0;-7.452,2.4433,0;9.9252,6.2807,0;-2.2764,2.0538,0;.4706,-1.2363,0;-3.5697,11.1795,0;6.3955,1.0211,0;9.1313,8.2414,0;-6.1596,12.6202,0;5.1823,-1.0794,0;4.0275,6.551,0;1.9551,-1.2359,0;-3.5148,8.2127,0;-10.8433,5.2475,0;4.9185,9.0548,0;2.9962,-1.0313,0;2.5901,8.6308,0;-1.2487,7.7575,0;
Duplicates	ChEBI191213
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191213.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191213.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191213.sdf