image imagewidth (px) 21 2.71k | raw_SMILES stringlengths 3 494 | SMILES stringlengths 3 1.04k | node_coords stringlengths 36 1.82k | edges stringlengths 2 991 |
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C#NC(SO(O)C1=CC=C(C)C=C1)C1=C(F)C=CC(F)=C1.C1CCOC1.CC1=CC=C(S(=O)(=O)C(NC=O)C2=C(F)C=CC(F)=C2)C=C1 | C#NC(SO(O)C1=CC=C(C)C=C1)C1=C(F)C=CC(F)=C1.C1CCOC1.CC1=CC=C(S(=O)(=O)C(NC=O)C2=C(F)C=CC(F)=C2)C=C1 | [[0.7638,-2.5114],[1.4783,-2.9239],[2.1928,-3.3364],[2.55,-4.3676],[3.2645,-3.9551],[3.2645,-3.1301],[3.6217,-2.5114],[4.4186,-2.7249],[5.002,-2.1415],[4.7884,-1.3446],[5.3718,-0.7613],[3.9915,-1.1311],[3.4082,-1.7145],[2.1928,-4.1614],[2.9072,-4.5739],[3.6217,-4.1614],[2.9072,-5.3989],[2.1928,-5.8114],[1.4783,-5.3989]... | [[20,18,2],[18,17,1],[17,16,2],[16,14,1],[14,13,2],[13,20,1],[18,19,1],[14,15,1],[13,2,1],[2,1,1],[1,0,3],[6,7,2],[7,8,1],[8,9,2],[9,11,1],[11,12,2],[12,6,1],[9,10,1],[2,3,1],[6,4,1],[3,4,1],[4,5,1],[24,23,1],[24,25,1],[25,21,1],[21,22,1],[23,22,1],[41,42,2],[42,43,1],[43,45,2],[45,38,1],[38,39,2],[39,41,1],[39,40,1],[... | |
CCOC1=CC(Br)=C(C2=C(O)C3(CCSCC3)NC2=O)C=C1.CCOC1=CC(Br)=C(C2=C(OC(=S)SC)C3(CCSCC3)NC2=O)C=C1 | CCOC1=CC(Br)=C(C2=C(O)C3(CCSCC3)NC2=O)C=C1.CCOC1=CC(Br)=C(C2=C(OC(=S)SC)C3(CCSCC3)NC2=O)C=C1 | [[1.6123,2.5936],[0.8978,2.1811],[0.1833,2.5936],[-0.5853,2.3874],[-0.9978,3.1018],[-1.8228,3.1018],[-2.2353,3.8163],[-2.2353,2.3874],[-3.0603,2.3874],[-3.5452,3.0548],[-3.1327,3.7693],[-4.3298,2.7999],[-4.3298,3.6249],[-5.0443,4.0374],[-5.7588,3.6249],[-5.7588,2.7999],[-5.0443,2.3874],[-4.3298,1.9749],[-3.5452,1.7199]... | [[37,43,1],[43,44,1],[44,30,1],[30,31,2],[31,37,1],[37,38,1],[38,39,1],[39,40,1],[40,41,1],[41,42,1],[42,37,1],[30,29,1],[29,46,1],[46,47,2],[47,25,1],[25,26,2],[26,27,1],[27,29,2],[27,28,1],[31,32,1],[44,45,2],[32,33,1],[33,34,2],[25,24,1],[24,23,1],[22,23,1],[33,35,1],[35,36,1],[11,17,1],[17,18,1],[18,8,1],[8,9,2],[9... | |
CC(C)C1=CC(SC2=C(Cl)C=C(CCBr)C=C2Cl)=NN=C1Cl.CC(C)C1=CC(SC2=C(Cl)C=C(CCC#N)C=C2Cl)=NN=C1Cl.CC(C)C1=CC(SC2=C(Cl)C=C(CCO)C=C2Cl)=NN=C1Cl | CC(C)C1=CC(SC2=C(Cl)C=C(CCBr)C=C2Cl)=NN=C1Cl.CC(C)C1=CC(SC2=C(Cl)C=C(CCC#N)C=C2Cl)=NN=C1Cl.CC(C)C1=CC(SC2=C(Cl)C=C(CCO)C=C2Cl)=NN=C1Cl | [[2.2962,4.1223],[1.5818,3.7098],[0.8673,4.1223],[1.5818,2.8848],[0.8673,2.4723],[0.8673,1.6473],[0.1528,1.2348],[0.1528,0.4098],[0.8673,-0.0027],[1.5818,0.4098],[0.8673,-0.8277],[0.1528,-1.2402],[0.1528,-2.0652],[0.8673,-2.4777],[0.8673,-3.3027],[-0.5616,-0.8277],[-0.5616,-0.0027],[-1.2761,0.4098],[1.5818,1.2348],[2.2... | [[26,27,1],[27,41,2],[41,42,1],[42,43,2],[43,25,1],[25,26,2],[25,23,1],[23,22,1],[23,24,1],[43,44,1],[27,28,1],[28,29,1],[29,39,1],[39,38,2],[38,33,1],[33,32,2],[32,30,1],[30,29,2],[30,31,1],[39,40,1],[33,34,1],[34,35,1],[35,36,1],[36,37,3],[4,5,1],[5,18,2],[18,19,1],[19,20,2],[20,3,1],[3,4,2],[3,1,1],[1,0,1],[1,2,1],[... | |
[2*]C1=CC=C(C#CC2=CC=C([3*])C=C2)C=C1.[2*]C1CCC(C2=CC=C([3*])C=C2)CC1.[2*]C1CCC(C2CCC(CC=C(F)F)CC2)CC1.[2*]C1CCC(C2CCC([3*])CC2)CC1 | [2*]C1=CC=C(C#CC2=CC=C([3*])C=C2)C=C1.[2*]C1CCC(C2=CC=C([3*])C=C2)CC1.[2*]C1CCC(C2CCC([(CH2)t]C=C(F)F)CC2)CC1.[2*]C1CCC(C2CCC([3*])CC2)CC1 | [[-4.4163,-3.5588],[-3.5913,-3.5588],[-3.1788,-4.2733],[-2.3538,-4.2733],[-1.9413,-3.5588],[-1.1163,-3.5588],[-0.2913,-3.5588],[0.5337,-3.5588],[0.9462,-4.2733],[1.7712,-4.2733],[2.1837,-3.5588],[3.0087,-3.5588],[1.7712,-2.8443],[0.9462,-2.8443],[-2.3538,-2.8443],[-3.1788,-2.8443],[-4.4163,-1.4338],[-3.5913,-1.4338],[-... | [[48,49,1],[49,50,1],[50,51,1],[51,52,1],[52,60,1],[60,61,1],[61,49,1],[52,53,1],[53,54,1],[54,55,1],[55,56,1],[56,58,1],[58,59,1],[59,53,1],[56,57,1],[30,31,1],[31,32,1],[32,33,1],[33,34,1],[34,46,1],[46,47,1],[47,31,1],[34,35,1],[35,36,1],[36,37,1],[37,38,1],[38,44,1],[44,45,1],[45,35,1],[38,39,1],[39,40,1],[40,41,2]... | |
C=CC1CCC(C2CCC(C)CC2)CC1.[HH].[HH] | C=CC1CCC(C2CCC([CnH2n+1])CC2)CC1.[HH].[HH] | [[3.1117,-0.7455],[2.6633,0.031],[1.8383,0.031],[1.4258,-0.6834],[0.6008,-0.6834],[0.1883,0.031],[-0.6367,0.031],[-1.0492,-0.6834],[-1.8742,-0.6834],[-2.2867,0.031],[-3.1117,0.031],[-1.8742,0.7455],[-1.0492,0.7455],[0.6008,0.7455],[1.4258,0.7455],[-1.4617,0.031],[1.0133,0.031]] | [[10,9,1],[8,7,1],[7,6,1],[6,12,1],[12,11,1],[11,9,1],[9,8,1],[4,3,1],[3,2,1],[2,14,1],[14,13,1],[13,5,1],[5,4,1],[2,1,1],[1,0,2],[6,5,1]] | |
[1*]C([2*])(OC(=S)SC)C([3*])([4*])[H] | [1*]C([2*])(OC(=S)SC)C([3*])([4*])[H] | [[0.825,-0.825],[0.825,0.0],[0.825,0.825],[0.0,0.0],[-0.825,0.0],[-0.825,-0.825],[-1.65,0.0],[-2.475,0.0],[1.65,0.0],[1.65,0.825],[1.65,-0.825],[2.475,0.0]] | [[6,7,1],[6,4,1],[4,5,2],[4,3,1],[3,1,1],[1,2,1],[1,0,1],[1,8,1],[8,9,1],[8,10,1],[8,11,1]] | |
[H][C@@]12C[C@@H](C)[C@](OC(=O)OC(CCC)C(C)C)(C(=O)OCC#N)[C@@]1(C)C[C@H](O)[C@]1(F)[C@@]3(C)C=CC(=O)C=C3[C@@H](F)C[C@@]21[H] | [H][C@@]12C[C@@H](C)[C@](OC(=O)OC(CCC)C(C)C)(C(=O)OCC#N)[C@@]1(C)C[C@H](O)[C@]1(F)[C@@]3(C)C=CC(=O)C=C3[C@@H](F)C[C@@]21[H] | [[-0.2966,-1.516],[-0.2966,-0.691],[0.488,-0.9459],[0.973,-0.2785],[1.6874,-0.691],[0.488,0.389],[1.2025,0.8015],[2.0275,0.8015],[2.44,0.087],[2.742,1.214],[3.4564,0.8015],[3.4564,-0.0235],[2.742,-0.436],[2.742,-1.261],[4.1709,1.214],[4.5834,0.4995],[4.5834,1.9285],[0.0755,1.1035],[-0.6389,1.516],[0.79,1.516],[0.79,2.3... | [[33,34,1],[34,36,1],[36,37,2],[37,30,1],[30,32,1],[32,33,2],[37,38,1],[38,40,1],[40,41,1],[41,28,1],[28,30,1],[41,1,1],[1,23,1],[23,25,1],[25,26,1],[26,28,1],[34,35,2],[28,29,6],[38,39,6],[30,31,5],[26,27,5],[1,2,1],[2,3,1],[3,5,1],[5,23,1],[17,18,2],[17,19,1],[19,20,1],[20,21,1],[21,22,3],[5,6,6],[3,4,6],[23,24,5],[1... | |
CC1=NC(N)=CC=C1.CC1=NC=C(N)C=C1.CC1=NC=C(OC(F)(F)F)C=C1.CC1=NC=CC=C1C#N.CC1=NC=CC=C1N.CC1=NC=CC=C1OC(F)(F)F.[C-]#[N+]C1=CC=CC(C)=N1.[C-]#[N+]C1=CN=C(C)C=C1 | CC1=NC(N)=CC=C1.CC1=NC=C(N)C=C1.CC1=NC=C(OC(F)(F)F)C=C1.CC1=NC=CC=C1C#N.CC1=NC=CC=C1N.CC1=NC=CC=C1OC(F)(F)F.[C-]#[N+]C1=CC=CC(C)=N1.[C-]#[N+]C1=CN=C(C)C=C1 | [[1.5938,-11.5915],[0.8793,-11.179],[0.1648,-11.5915],[-0.5496,-11.179],[-1.2641,-11.5915],[-0.5496,-10.354],[0.1648,-9.9415],[0.8793,-10.354],[1.5938,-16.1741],[0.8793,-15.7616],[0.1648,-16.1741],[-0.5496,-15.7616],[-0.5496,-14.9366],[-1.2641,-14.5241],[0.1648,-14.5241],[0.8793,-14.9366],[1.6882,9.562],[0.9738,9.9745]... | [[51,50,2],[50,49,1],[49,48,2],[48,47,1],[47,46,2],[46,51,1],[46,45,1],[51,52,1],[52,53,1],[53,54,1],[53,55,1],[53,56,1],[27,26,2],[26,20,1],[20,19,2],[19,18,1],[18,17,2],[17,27,1],[17,16,1],[20,21,1],[23,22,1],[24,22,1],[25,22,1],[22,21,1],[34,33,2],[33,32,1],[32,31,2],[31,30,1],[30,29,2],[29,34,1],[29,28,1],[34,35,1]... | |
CCNC(=O)C1=CC(NS(=O)(=O)C2=CC=C(C)C=C2)=C(OC2=CC(CC(=O)O)=CC(F)=C2)C=C1 | CCNC(=O)C1=CC(NS(=O)(=O)C2=CC=C(C)C=C2)=C(OC2=CC(CC(=O)O)=CC(F)=C2)C=C1 | [[-3.7085,-0.4125],[-2.9941,-0.825],[-2.2796,-0.4125],[-1.5651,-0.825],[-1.5651,-1.65],[-0.8506,-0.4125],[-0.8506,0.4125],[-0.1362,0.825],[-0.1362,1.65],[-0.8506,2.0625],[-0.8506,2.8875],[-0.1362,2.475],[-1.6756,2.0625],[-2.0881,2.777],[-2.9131,2.777],[-3.3256,2.0625],[-4.1506,2.0625],[-2.9131,1.348],[-2.0881,1.348],[0... | [[17,18,2],[18,12,1],[12,13,2],[13,14,1],[14,15,2],[15,17,1],[15,16,1],[12,9,1],[9,10,2],[9,11,2],[9,8,1],[8,7,1],[7,6,1],[6,5,2],[5,33,1],[33,32,2],[32,19,1],[19,7,2],[19,20,1],[20,21,1],[5,3,1],[3,2,1],[3,4,2],[2,1,1],[1,0,1],[21,22,2],[22,23,1],[23,28,2],[28,29,1],[29,31,2],[31,21,1],[29,30,1],[23,24,1],[24,25,1],[2... | |
CC1=C(C2=CC=C(O)C=C2)OC2=C(C1=O)C(O)=CC(O)=C2 | CC1=C(C2=CC=C(O)C=C2)OC2=C(C1=O)C(O)=CC(O)=C2 | [[1.0717,1.0313],[0.3572,0.6187],[0.3572,-0.2062],[1.0717,-0.6187],[1.7862,-0.2062],[2.5006,-0.6187],[2.5006,-1.4437],[3.2151,-1.8563],[1.7862,-1.8563],[1.0717,-1.4437],[-0.3572,-0.6187],[-1.0717,-0.2062],[-1.0717,0.6187],[-0.3572,1.0313],[-0.3572,1.8563],[-1.7862,1.0313],[-1.7862,1.8563],[-2.5006,0.6187],[-2.5006,-0.2... | [[11,12,2],[12,15,1],[15,17,2],[17,18,1],[18,20,2],[20,11,1],[11,10,1],[10,2,1],[2,1,2],[1,13,1],[13,12,1],[1,0,5],[18,19,1],[15,16,1],[13,14,2],[2,3,1],[3,9,1],[9,8,2],[8,6,1],[6,5,2],[5,4,1],[4,3,2],[6,7,1]] | |
C[Si](C)(O[Si](C)(C)[C@H]1CC=C(CO)[C@@H]1COCC1=CC=CC=C1)C1=CC=CC=C1.C[Si](C)(O[Si](C)(C)[C@H]1C[C@H]2O[C@@]2(CO)[C@@H]1COCC1=CC=CC=C1)C1=CC=CC=C1 | C[Si](C)(O[Si](C)(C)[C@H]1CC=C(CO)[C@@H]1COCC1=CC=CC=C1)C1=CC=CC=C1.C[Si](C)(O[Si](C)(C)[C@H]1C[C@H]2O[C@@]2(CO)[C@@H]1COCC1=CC=CC=C1)C1=CC=CC=C1 | [[-3.3096,2.0233],[-3.3096,1.1983],[-3.3096,0.3733],[-4.1346,1.1983],[-4.8491,0.7858],[-5.5636,1.1983],[-4.8491,1.6108],[-4.8491,-0.0392],[-5.5165,-0.5242],[-5.2616,-1.3088],[-4.4366,-1.3088],[-3.7221,-1.7213],[-3.0076,-1.3088],[-4.1817,-0.5242],[-3.4672,-0.1117],[-2.2837,-0.3179],[-2.6962,0.3966],[-3.5212,0.3966],[-3.... | [[7,4,6],[7,8,1],[8,9,1],[9,10,2],[10,13,1],[13,7,1],[13,14,5],[11,10,1],[12,11,1],[4,5,1],[4,6,1],[4,3,1],[3,1,1],[1,0,1],[1,2,1],[1,23,1],[23,24,2],[24,25,1],[25,26,2],[26,27,1],[27,28,2],[23,28,1],[14,15,1],[15,16,1],[17,18,2],[18,19,1],[19,20,2],[20,21,1],[21,22,2],[17,22,1],[17,16,1],[36,33,6],[36,37,1],[37,38,1],... | |
[H]N1C(C)(C)CC(N(CCCC)C2=NC(C)=NC(N(CCCC)C3CC(C)(C)N([H])C(C)(C)C3)=N2)CC1(C)C | [H]N1C(C)(C)CC(N(CCCC)C2=NC(C)=NC(N(CCCC)C3CC(C)(C)N([H])C(C)(C)C3)=N2)CC1(C)C | [[4.8395,-0.2615],[4.0145,-0.2615],[3.602,0.453],[3.602,1.278],[4.3164,0.8655],[2.777,0.453],[2.3645,-0.2615],[1.5395,-0.2615],[0.9873,-0.8971],[0.2734,-0.485],[-0.4413,-0.8976],[-1.1558,-0.4851],[0.7145,-0.2615],[0.7145,0.5635],[0.0,0.976],[0.0,1.801],[-0.7145,0.5635],[-0.7145,-0.2615],[-1.5395,-0.2615],[-2.0902,-0.90... | [[29,28,1],[28,30,1],[30,33,1],[33,23,1],[23,24,1],[24,25,1],[25,28,1],[25,26,1],[30,31,1],[25,27,1],[30,32,1],[23,18,1],[18,17,1],[17,34,2],[34,12,1],[12,13,2],[13,14,1],[14,16,2],[16,17,1],[14,15,1],[12,7,1],[7,6,1],[6,35,1],[35,36,1],[36,1,1],[1,2,1],[2,5,1],[5,6,1],[2,3,1],[2,4,1],[36,37,1],[36,38,1],[1,0,1],[18,19... | |
C.C.[3*]C1C([6*])C(N)C([5*])C([4*])N1C[7*] | [[].[]].[3*]C1C([6*])C(N)C([5*])C([4*])N1C[7*] | [[0.6735,0.0],[1.7047,0.0],[0.1578,-1.4289],[-0.2547,-0.7145],[-1.0797,-0.7145],[-1.4922,-1.4289],[-1.4922,0.0],[-2.3172,0.0],[-1.0797,0.7145],[-1.4922,1.4289],[-0.2547,0.7145],[0.1578,1.4289],[0.1578,0.0],[0.9828,0.0],[2.3172,0.0]] | [[10,8,1],[8,6,1],[6,4,1],[4,3,1],[3,12,1],[12,10,1],[10,11,1],[8,9,1],[6,7,1],[4,5,1],[3,2,1],[12,13,1],[13,14,1]] | |
CC(C)C1=C2C(NC3=CC(C(=O)NC4CC4)=C(F)C=C3F)=NC=NN2C=C1C1=NN=C(CN)O1 | CC(C)C1=C2C(NC3=CC(C(=O)NC4CC4)=C(F)C=C3F)=NC=NN2C=C1C1=NN=C(CN)O1 | [[-1.3217,0.832],[-1.7213,0.1399],[-2.4933,0.3468],[-1.3217,-0.5522],[-0.5616,-0.7992],[0.1306,-0.3996],[0.1306,0.3996],[0.8227,0.7992],[1.5149,0.3996],[2.207,0.7992],[2.8991,0.3996],[2.8991,-0.3996],[3.5913,0.7992],[4.2834,0.3996],[4.683,-0.2925],[5.0827,0.3996],[2.207,1.5984],[2.8991,1.998],[1.5149,1.998],[0.8227,1.5... | [[4,24,1],[24,23,1],[23,22,2],[22,21,1],[21,5,2],[5,4,1],[4,3,2],[3,26,1],[26,25,2],[25,24,1],[3,1,1],[1,0,1],[1,2,1],[26,27,1],[30,31,1],[5,6,1],[33,30,1],[30,29,2],[29,28,1],[28,27,2],[27,33,1],[9,16,2],[16,18,1],[18,19,2],[19,7,1],[7,8,2],[8,9,1],[7,6,1],[19,20,1],[16,17,1],[9,10,1],[10,11,2],[10,12,1],[12,13,1],[13... | |
CC(C)(C)OC(=O)N1CCC(CCN2CC3=C(N)C=CC=C3C2=O)CC1.CC(C)(C)OC(=O)N1CCC(CCN2CC3=C([N+](=O)[O-])C=CC=C3C2=O)CC1 | CC(C)(C)OC(=O)N1CCC(CCN2CC3=C(N)C=CC=C3C2=O)CC1.CC(C)(C)OC(=O)N1CCC(CCN2CC3=C([N+](=O)[O-])C=CC=C3C2=O)CC1 | [[5.0544,-3.0361],[4.6419,-2.3216],[5.0544,-1.6071],[5.4669,-2.3216],[3.8169,-2.3216],[3.4044,-3.0361],[3.8169,-3.7506],[2.5794,-3.0361],[2.1669,-3.7506],[1.3419,-3.7506],[0.9294,-3.0361],[0.1044,-3.0361],[-0.3081,-2.3216],[-1.1331,-2.3216],[-1.618,-2.9891],[-2.4026,-2.7341],[-3.1171,-3.1466],[-3.1171,-3.9716],[-3.8316... | [[20,19,1],[19,18,2],[18,16,1],[16,15,2],[15,21,1],[21,20,2],[15,14,1],[14,13,1],[13,22,1],[22,21,1],[22,23,2],[16,17,1],[13,12,1],[12,11,1],[11,10,1],[10,9,1],[9,8,1],[8,7,1],[7,25,1],[25,24,1],[24,10,1],[7,5,1],[5,4,1],[5,6,2],[4,1,1],[1,0,1],[1,2,1],[1,3,1],[48,47,1],[47,46,2],[46,42,1],[42,41,2],[41,49,1],[49,48,2]... | |
C1CC2CCC1C2.C1CC2CCC2C1.C1CCC2CC2C1.CC.CC.CC.CC12CC3CC(C1)C32 | C1CC2CCC1C2.C1CC2CCC2C1.C1CCC2CC2C1.CC.CC.CC.CC12CC3CC(C1)C32 | [[0.3574,1.8274],[0.3574,2.6524],[-0.3568,3.0644],[-1.0716,2.6524],[-1.0716,1.8274],[-0.3571,1.4149],[0.0554,2.2732],[-0.3571,-7.0972],[-1.0716,-6.6847],[-1.0716,-5.8597],[-1.0716,-4.4308],[0.3545,-4.4285],[0.3574,-5.8597],[0.3574,-6.6847],[0.3571,6.438],[-0.3571,6.851],[-1.0716,6.4385],[-1.0716,5.6135],[-1.0716,4.7885... | [[32,31,1],[31,30,1],[30,29,1],[29,28,1],[28,33,1],[33,32,1],[34,32,1],[34,30,1],[28,34,1],[28,27,1],[21,22,1],[9,8,1],[8,7,1],[7,13,1],[13,12,1],[9,12,1],[12,11,1],[11,10,1],[10,9,1],[3,4,1],[4,5,1],[5,0,1],[0,1,1],[1,2,1],[2,3,1],[2,6,1],[6,5,1],[23,24,1],[16,17,1],[17,19,1],[19,20,1],[20,14,1],[14,15,1],[15,16,1],[1... | |
C.C.C.C.C.C.C.C.CC1CC(=O)OC1C.CC1COC(=O)C1C.CCC1(C)CCC(=O)O1.CCC1(C)CCOC1=O.[1*]C.[2*]C | [(].[)].[(].[)].[(].[)].[(].[)].CC1CC(=O)OC1C.CC1COC(=O)C1C.CCC1(C)CCC(=O)O1.CCC1(C)CCOC1=O.[1*]C.[2*]C | [[2.9906,2.2352],[4.834,2.2352],[-4.6948,2.2765],[-3.2768,2.2765],[-1.0725,2.2765],[0.3454,2.2765],[-1.023,-0.299],[1.0137,-0.299],[-1.6139,2.2765],[-0.7889,2.2765],[-0.7889,0.8483],[0.0361,0.8483],[0.4486,0.134],[0.4486,1.5623],[0.0361,2.2765],[0.8611,2.2765],[-5.2362,2.2765],[-4.4112,2.2765],[-4.4112,0.8483],[-3.5862... | [[37,35,1],[35,40,1],[40,39,1],[39,38,1],[37,38,1],[40,41,2],[35,36,1],[35,34,1],[34,33,1],[18,19,1],[19,20,1],[20,22,1],[22,17,1],[18,17,1],[17,16,1],[22,23,1],[20,21,2],[43,42,1],[10,11,1],[11,13,1],[13,14,1],[14,9,1],[10,9,1],[9,8,1],[14,15,1],[11,12,2],[45,44,1],[25,24,1],[30,29,1],[29,28,1],[28,26,1],[26,32,1],[30... | |
*.C.C.C[Mn+] | *.[)].[m].[(Aa][Mn+] | [[-2.169,0.4977],[0.9296,-0.4742],[1.3521,-0.4977],[0.4601,-0.4742],[2.1737,-0.4742]] | [[3,4,1]] | |
*C.*C.*C.*C.C1=CC=C2C(=C1)CC1=C2C=CC=C1.C1=CC=CC=C1.C1=CC=CC=C1.CC.CC.CC#CC.[1*]/C(C)=C(/[2*])C | *C.*C.*C.*C.C1=CC=C2C(=C1)[X2]C1=C2C=CC=C1.C1=CC=CC=C1.C1=CC=CC=C1.CC.CC.CC#CC.[1*]/C(C)=C(/[2*])C | [[4.3413,1.9406],[4.3408,1.2343],[-1.6071,-0.9319],[-1.2535,-0.3205],[2.2662,0.6425],[1.6542,0.2898],[-4.1727,-1.9406],[-4.1722,-1.2343],[1.9825,0.3388],[1.982,-0.3675],[1.3703,-0.7206],[0.7586,-0.3675],[0.7586,0.3388],[1.3703,0.692],[0.1469,0.692],[-0.4648,0.3388],[-0.4648,-0.3675],[-1.0767,-0.7211],[-1.6882,-0.3675],... | [[33,34,1],[35,36,1],[22,21,2],[21,26,1],[26,25,2],[25,24,1],[24,23,2],[23,22,1],[1,0,1],[16,15,2],[15,20,1],[20,19,2],[19,18,1],[18,17,2],[17,16,1],[11,12,1],[12,14,1],[14,15,1],[11,10,2],[10,9,1],[9,8,2],[8,13,1],[13,12,2],[16,11,1],[46,44,1],[44,45,1],[44,42,2],[42,41,1],[43,42,1],[3,2,1],[5,4,1],[39,38,3],[38,37,1]... | |
[4*]C1([5*])CN=C(C2=C(S(C)(=O)=O)C(C(=O)C3=C(OS(=O)(=O)CCC)N(CC)N=C3)=CC=C2Cl)[Y]1 | [4*]C1([5*])[X]N=C(C2=C(S(C)(=O)=O)C(C(=O)C3=C(OS(=O)(=O)CCC)N(CC)N=C3)=CC=C2Cl)[Y]1 | [[3.3181,0.8659],[2.6039,0.4534],[3.3181,0.0409],[2.3074,1.1829],[1.4927,1.1829],[1.2788,0.3863],[0.5646,-0.0235],[-0.147,0.3863],[-0.147,1.2035],[0.678,1.2035],[-0.972,1.2035],[-0.147,2.0285],[-0.8611,-0.0235],[-1.5753,0.3863],[-1.5753,1.2035],[-2.2893,-0.0235],[-1.9928,-0.7533],[-1.427,-0.9015],[-0.7126,-1.314],[-1.1... | [[28,27,2],[27,24,1],[24,16,1],[16,15,2],[28,15,1],[15,13,1],[13,12,1],[12,29,2],[29,30,1],[30,31,2],[31,6,1],[6,7,2],[12,7,1],[13,14,2],[31,32,1],[4,5,2],[5,33,1],[33,1,1],[1,3,1],[4,3,1],[1,0,1],[1,2,1],[6,5,1],[24,25,1],[26,25,1],[7,8,1],[8,10,2],[8,11,2],[8,9,1],[16,17,1],[17,18,1],[18,19,2],[18,20,2],[18,21,1],[23... |
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