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chemprop_example
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21bcae9
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
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smiles,charges
c1ccc(C(F)(F)F)cc1,"[-0.081856, -0.089425, -0.096087, -0.135515, 0.753235, -0.252234, -0.256681, -0.251136, -0.094901, -0.089327, 0.111357, 0.113629, 0.128351, 0.126808, 0.113782]"
C=Cc1ccccc1,"[-0.320951, -0.089043, 0.090861, -0.148856, -0.098523, -0.100222, -0.10201, -0.137641, 0.135485, 0.135882, 0.101592, 0.108415, 0.105261, 0.102925, 0.106058, 0.110766]"
c1cc(F)c(F)c(F)c1F,"[-0.198865, -0.197363, 0.18282, -0.138316, 0.089352, -0.114604, 0.086256, -0.114719, 0.184557, -0.138668, 0.179991, 0.179558]"
CC(=O)CC(=O)C,"[-0.490407, 0.589425, -0.501001, -0.425942, 0.58846, -0.514224, -0.490695, 0.144901, 0.159628, 0.157065, 0.139353, 0.192881, 0.16751, 0.141574, 0.14147]"
CCO,"[-0.366795, 0.175967, -0.585666, 0.10636, 0.106576, 0.108435, 0.020905, 0.021852, 0.412365]"
c1ccc([N+](=O)[O-])cc1,"[-0.063485, -0.088827, -0.120405, 0.045557, 0.559884, -0.391711, -0.390888, -0.121716, -0.084292, 0.121608, 0.127305, 0.140053, 0.140613, 0.126305]"
CO,"[-0.063721, -0.549372, 0.08522, 0.057372, 0.057135, 0.413366]"
CCSCC,"[-0.31742, -0.097512, -0.169549, -0.096655, -0.317749, 0.106654, 0.110052, 0.107446, 0.087174, 0.088039, 0.087949, 0.087508, 0.107248, 0.10717, 0.109645]"
CCOC(=O)C,"[-0.368039, 0.115525, -0.291792, 0.665627, -0.561423, -0.506554, 0.123857, 0.110914, 0.111306, 0.060258, 0.0627, 0.163353, 0.162965, 0.151303]"
CCCCN,"[-0.32679, -0.078691, -0.15429, 0.077978, -0.714694, 0.097355, 0.094596, 0.096081, 0.059474, 0.062541, 0.068928, 0.068549, 0.048911, 0.017002, 0.297265, 0.285786]"
Cc1cccnc1,"[-0.377684, 0.109086, -0.114567, -0.150643, 0.074063, -0.339215, 0.019254, 0.122504, 0.126791, 0.123012, 0.117204, 0.121231, 0.080819, 0.088144]"
CC(C)(C)O,"[-0.438047, 0.47914, -0.439108, -0.414205, -0.625304, 0.116279, 0.108324, 0.111954, 0.112968, 0.10892, 0.116007, 0.112756, 0.117623, 0.112662, 0.420032]"
C(CBr)Br,"[-0.082009, -0.080314, -0.199572, -0.199514, 0.141224, 0.140095, 0.141321, 0.13877]"
CC(=O)C1CC1,"[-0.484897, 0.554961, -0.504087, -0.149761, -0.222169, -0.226189, 0.16479, 0.145645, 0.138462, 0.123674, 0.117595, 0.111908, 0.118104, 0.111962]"
c1ccsc1,"[-0.125199, -0.121889, -0.216283, 0.112978, -0.214993, 0.127949, 0.125116, 0.156627, 0.155695]"
CCC(=O)OCC,"[-0.301664, -0.230612, 0.610158, -0.554972, -0.285713, 0.116973, -0.365237, 0.107063, 0.111721, 0.104958, 0.109511, 0.110046, 0.0601, 0.063623, 0.110541, 0.110475, 0.123029]"
Cc1cccc(O)c1,"[-0.374998, 0.180886, -0.214612, -0.068995, -0.250287, 0.334645, -0.529235, -0.332271, 0.119071, 0.115858, 0.121921, 0.100497, 0.102049, 0.122658, 0.441104, 0.131708]"
CC#N,"[-0.408268, 0.379266, -0.511839, 0.180147, 0.180293, 0.180401]"
CC(=O)OC=C,"[-0.511157, 0.670065, -0.538984, -0.248671, 0.127009, -0.429724, 0.168523, 0.168517, 0.156408, 0.102945, 0.172716, 0.162353]"
c1cc[nH]c1,"[-0.225878, -0.224655, -0.055915, -0.214729, -0.05525, 0.115918, 0.116064, 0.100629, 0.342816, 0.101001]"
C[N+](=O)[O-],"[-0.377769, 0.661534, -0.412602, -0.414896, 0.197328, 0.173271, 0.173133]"
C(Cl)(Cl)Cl,"[0.200572, -0.125105, -0.12454, -0.124683, 0.173756]"
C1CCC(=O)CC1,"[-0.138038, -0.109036, -0.267433, 0.517817, -0.515215, -0.264469, -0.112088, 0.069547, 0.074282, 0.074468, 0.073699, 0.118951, 0.105079, 0.119745, 0.103668, 0.074618, 0.074405]"
C(CO)N,"[0.046446, 0.105534, -0.59948, -0.71454, 0.055036, 0.023628, 0.026741, 0.026995, 0.429617, 0.296072, 0.303952]"
CCOC(=O)CC(=O)OCC,"[-0.368909, 0.120887, -0.289311, 0.645316, -0.543068, -0.462046, 0.64468, -0.542372, -0.288033, 0.115355, -0.367476, 0.11106, 0.124419, 0.112272, 0.066945, 0.060545, 0.190708, 0.190993, 0.065594, 0.064865, 0.124786, 0.111777, 0.111014]"
COC(=O)c1ccccc1,"[-0.131063, -0.230035, 0.553085, -0.526289, -0.075694, -0.099326, -0.100622, -0.077787, -0.102818, -0.09024, 0.103144, 0.103331, 0.110767, 0.11405, 0.109699, 0.108881, 0.112084, 0.118833]"
CCCCOCCCC,"[-0.32347, -0.073705, -0.158662, 0.062581, -0.300623, 0.063791, -0.1578, -0.075747, -0.327609, 0.097869, 0.095298, 0.09761, 0.063462, 0.062754, 0.074997, 0.076024, 0.038889, 0.036951, 0.037403, 0.036878, 0.075379, 0.075463, 0.063515, 0.064255, 0.09911, 0.098498, 0.09689]"
C1CCS(=O)(=O)C1,"[-0.115753, -0.113444, -0.329495, 1.147282, -0.618585, -0.619174, -0.327841, 0.09498, 0.086092, 0.087356, 0.094512, 0.157761, 0.1499, 0.148742, 0.157667]"
C1COCCN1,"[-0.024959, 0.039704, -0.305402, 0.040155, -0.028801, -0.45302, 0.070077, 0.035918, 0.043087, 0.073905, 0.073879, 0.043954, 0.037122, 0.070427, 0.283955]"
C1CCOC1,"[-0.168975, -0.169533, 0.067399, -0.315745, 0.068381, 0.07806, 0.08836, 0.078817, 0.087984, 0.038734, 0.054677, 0.053007, 0.038836]"
CC[N+](=O)[O-],"[-0.333283, -0.10132, 0.604613, -0.402915, -0.405075, 0.119257, 0.132137, 0.118855, 0.132722, 0.135009]"
C(CCl)CCl,"[-0.157885, -0.028227, -0.198215, -0.029876, -0.197861, 0.09282, 0.09281, 0.106627, 0.106122, 0.10625, 0.107436]"
C(Br)Br,"[-0.084783, -0.138695, -0.138531, 0.180973, 0.181037]"
CCCl,"[-0.345288, 0.018546, -0.213438, 0.113704, 0.119646, 0.114065, 0.096241, 0.096523]"
C(CCO)CCO,"[-0.118594, -0.179107, 0.120509, -0.596528, -0.180033, 0.120528, -0.586168, 0.066664, 0.067054, 0.072711, 0.071729, 0.053384, 0.027696, 0.421936, 0.072383, 0.073467, 0.053717, 0.028869, 0.409783]"
COCCOCCOC,"[-0.131778, -0.254339, 0.040447, 0.036586, -0.283926, 0.037361, 0.035688, -0.253231, -0.128677, 0.075186, 0.075051, 0.103949, 0.047905, 0.047787, 0.05061, 0.050583, 0.051134, 0.050411, 0.048982, 0.048652, 0.102646, 0.074599, 0.074376]"
C(CCl)O,"[0.109964, -0.071141, -0.211497, -0.587914, 0.047166, 0.045001, 0.114929, 0.119199, 0.434293]"
Cc1ccc(C)c(C)c1,"[-0.37197, 0.148452, -0.177461, -0.164728, 0.079929, -0.367353, 0.095534, -0.36747, -0.235656, 0.114905, 0.119097, 0.115786, 0.101443, 0.103078, 0.11689, 0.116635, 0.115574, 0.118669, 0.116163, 0.117018, 0.105464]"
C=O,"[0.225563, -0.377604, 0.076184, 0.075857]"
C(COCCO)O,"[0.096662, 0.03862, -0.290174, 0.016635, 0.094505, -0.57289, -0.588377, 0.03357, 0.036751, 0.04614, 0.04647, 0.042827, 0.04572, 0.0374, 0.06111, 0.419059, 0.435975]"
CC(C)C(=O)C(C)C,"[-0.354912, 0.015617, -0.34872, 0.428951, -0.501823, 0.011306, -0.352831, -0.349996, 0.116445, 0.102242, 0.110518, 0.065682, 0.110638, 0.115103, 0.103807, 0.070486, 0.115447, 0.101701, 0.109908, 0.115982, 0.10364, 0.110809]"
c1ccc(O)cc1,"[-0.149193, -0.072987, -0.267812, 0.330871, -0.5274, -0.234474, -0.08085, 0.098923, 0.10361, 0.13015, 0.438058, 0.124768, 0.106337]"
CCCCCl,"[-0.325223, -0.076711, -0.146391, -0.033611, -0.213066, 0.099041, 0.10001, 0.100716, 0.067867, 0.067811, 0.080492, 0.080357, 0.099097, 0.099611]"
CC(=O)c1ccccc1,"[-0.471839, 0.497573, -0.4937, -0.055128, -0.109164, -0.100963, -0.076207, -0.101266, -0.093442, 0.153549, 0.142184, 0.153431, 0.113091, 0.107679, 0.107358, 0.111423, 0.115421]"
COC,"[-0.128482, -0.227088, -0.128422, 0.071155, 0.071207, 0.099636, 0.099429, 0.071496, 0.071068]"
C(Cl)Cl,"[0.012894, -0.164397, -0.164221, 0.158095, 0.157629]"
CCc1ccccc1,"[-0.315264, -0.125149, 0.109299, -0.163212, -0.095631, -0.117029, -0.097236, -0.166189, 0.099583, 0.100606, 0.099099, 0.078736, 0.078145, 0.104645, 0.100787, 0.100895, 0.10178, 0.106135]"
C1CCNC1,"[-0.140405, -0.14092, 0.019521, -0.452813, 0.019979, 0.065442, 0.06756, 0.066403, 0.067653, 0.02499, 0.052004, 0.273345, 0.024174, 0.053066]"
CC(C)(C)N,"[-0.398303, 0.426659, -0.422393, -0.399559, -0.746101, 0.10706, 0.10728, 0.108265, 0.101763, 0.104096, 0.104932, 0.107654, 0.108024, 0.107049, 0.288733, 0.294841]"
CC(=N)O,"[-0.483946, 0.624407, -0.781893, -0.565309, 0.146913, 0.145646, 0.15215, 0.312859, 0.449172]"
CC(C)CC(=O)CC(C)C,"[-0.365405, 0.150626, -0.363061, -0.302974, 0.504504, -0.500173, -0.299509, 0.148188, -0.367078, -0.360674, 0.105709, 0.103855, 0.106446, 0.041421, 0.099799, 0.105626, 0.105122, 0.109258, 0.101263, 0.100927, 0.107307, 0.042135, 0.106528, 0.104195, 0.105928, 0.1062, 0.098662, 0.105176]"
C(CCO)CO,"[-0.17871, -0.17871, 0.128544, -0.585123, 0.128544, -0.585123, 0.072943, 0.0724, 0.072943, 0.0724, 0.051965, 0.028686, 0.409295, 0.028686, 0.051965, 0.409295]"
CCOP(=O)(OCC)OCC,"[-0.367944, 0.150849, -0.407046, 1.308452, -0.740898, -0.43012, 0.15985, -0.347825, -0.38703, 0.148077, -0.382755, 0.117042, 0.121768, 0.096839, 0.053429, 0.057578, 0.049965, 0.042252, 0.115111, 0.108336, 0.090857, 0.055347, 0.045814, 0.108924, 0.11074, 0.122385]"
CCC/C=C/C,"[-0.326666, -0.074749, -0.125241, -0.140868, -0.078096, -0.325557, 0.096378, 0.096067, 0.097213, 0.065333, 0.062443, 0.075938, 0.075044, 0.088771, 0.084432, 0.110276, 0.108833, 0.110451]"
c1ccc(Cl)c(N)c1,"[-0.092644, -0.132317, -0.152149, 0.02531, -0.134166, 0.230513, -0.666569, -0.212758, 0.10555, 0.106273, 0.124855, 0.355213, 0.320639, 0.12225]"
Cc1cc(C)nc(C)c1,"[-0.38438, 0.213881, -0.296529, 0.32368, -0.410614, -0.45115, 0.324956, -0.411806, -0.295502, 0.122543, 0.121583, 0.130925, 0.12602, 0.124907, 0.127629, 0.127601, 0.125649, 0.127968, 0.127096, 0.125542]"
C1COC(=O)O1,"[0.016456, 0.016525, -0.295766, 0.745708, -0.576032, -0.296561, 0.1101, 0.085035, 0.109604, 0.08493]"
C(C(Cl)Cl)(Cl)Cl,"[0.112262, 0.115331, -0.14823, -0.138675, -0.147168, -0.137351, 0.171922, 0.17191]"
C1CC(=O)OC1,"[-0.160892, -0.30097, 0.626686, -0.556555, -0.288068, 0.064837, 0.094859, 0.088698, 0.137413, 0.14537, 0.068865, 0.079756]"
CCCCCC(=O)C,"[-0.330217, -0.078878, -0.129092, -0.103078, -0.270368, 0.558396, -0.515921, -0.485191, 0.096851, 0.097366, 0.098224, 0.063762, 0.065011, 0.069201, 0.07149, 0.074787, 0.067998, 0.102713, 0.101103, 0.141042, 0.14856, 0.156241]"
CCCCBr,"[-0.326829, -0.07226, -0.132935, -0.073096, -0.215426, 0.100694, 0.099366, 0.101095, 0.067048, 0.067877, 0.079535, 0.079618, 0.112227, 0.113086]"
C(C(CO)O)O,"[0.060288, 0.190757, 0.056222, -0.571523, -0.588433, -0.563033, 0.025595, 0.030045, 0.052642, 0.026117, 0.030406, 0.425153, 0.411331, 0.414433]"
CCCCS,"[-0.328497, -0.081009, -0.133313, -0.101578, -0.297281, 0.098572, 0.097088, 0.100191, 0.067052, 0.065422, 0.074126, 0.070808, 0.10965, 0.089001, 0.169766]"
CCBr,"[-0.33072, -0.020609, -0.213491, 0.113765, 0.113555, 0.11964, 0.108934, 0.108925]"
CC(=O)OC,"[-0.510882, 0.66444, -0.556037, -0.255034, -0.134406, 0.164093, 0.15275, 0.164668, 0.108131, 0.101228, 0.10105]"
c1c(F)cc(F)c(F)c1F,"[-0.36326, 0.349275, -0.161063, -0.362227, 0.240074, -0.135821, 0.037925, -0.120425, 0.240675, -0.136834, 0.206474, 0.205208]"
COc1ccccc1,"[-0.128671, -0.215261, 0.26387, -0.246115, -0.07359, -0.141179, -0.077007, -0.224262, 0.09059, 0.108221, 0.091086, 0.114687, 0.107306, 0.100106, 0.10724, 0.122979]"
CC(=O)N(C)C,"[-0.47734, 0.536568, -0.590618, -0.092373, -0.230613, -0.229947, 0.148582, 0.144067, 0.142561, 0.122122, 0.096111, 0.110851, 0.1002, 0.12471, 0.095118]"
CC(C)[N+](=O)[O-],"[-0.379996, 0.118258, -0.378657, 0.5695, -0.401707, -0.386976, 0.134173, 0.122026, 0.124985, 0.097818, 0.134853, 0.123816, 0.121906]"
Cc1ccccn1,"[-0.414932, 0.316593, -0.214054, -0.038191, -0.170022, 0.093903, -0.39333, 0.129089, 0.127785, 0.129403, 0.125678, 0.108796, 0.11947, 0.079811]"
C1CCSC1,"[-0.121433, -0.121159, -0.142799, -0.17755, -0.140377, 0.080668, 0.081568, 0.080803, 0.080659, 0.103184, 0.088204, 0.0872, 0.101033]"
CCCCNCCCC,"[-0.327549, -0.077736, -0.152113, 0.019834, -0.449952, 0.017986, -0.151905, -0.077412, -0.326453, 0.09784, 0.0974, 0.094604, 0.062095, 0.062026, 0.068276, 0.071552, 0.022808, 0.054498, 0.259327, 0.056787, 0.025078, 0.070179, 0.06952, 0.064661, 0.060441, 0.096083, 0.097066, 0.09506]"
COCOC,"[-0.130308, -0.267223, 0.229164, -0.269496, -0.124043, 0.076664, 0.1118, 0.07668, 0.017928, 0.017694, 0.074962, 0.075191, 0.110987]"
CCC(CC)O,"[-0.327484, -0.132362, 0.249486, -0.154188, -0.318862, -0.614394, 0.096284, 0.100666, 0.096008, 0.071238, 0.079525, 0.011765, 0.070651, 0.066311, 0.099124, 0.10039, 0.097326, 0.408514]"
C(CO)NCCO,"[-0.01112, 0.106957, -0.583965, -0.441621, -0.032831, 0.098676, -0.575808, 0.033874, 0.065938, 0.030668, 0.030284, 0.417262, 0.264132, 0.065992, 0.030894, 0.03348, 0.057062, 0.410127]"
CCC(CC)N,"[-0.321409, -0.15147, 0.218674, -0.125432, -0.327936, -0.741028, 0.097582, 0.094723, 0.097401, 0.064901, 0.064086, 0.034011, 0.069704, 0.067183, 0.094595, 0.096148, 0.097212, 0.285137, 0.285917]"
CC(C)c1ccccc1,"[-0.359225, 0.085472, -0.359022, 0.074371, -0.147184, -0.098239, -0.11436, -0.09578, -0.163418, 0.10319, 0.104887, 0.102957, 0.051184, 0.104997, 0.103302, 0.102574, 0.101503, 0.100863, 0.100424, 0.099553, 0.101949]"
Cc1ccc(O)cc1,"[-0.373667, 0.117638, -0.145743, -0.227182, 0.317015, -0.539955, -0.26481, -0.140454, 0.115115, 0.114191, 0.11531, 0.106324, 0.121275, 0.451463, 0.128852, 0.104628]"
C(CCCl)CCl,"[-0.139095, -0.139104, -0.029934, -0.207529, -0.029759, -0.207571, 0.084729, 0.083623, 0.083556, 0.084845, 0.1049, 0.103262, 0.103321, 0.104755]"
CCN(CC)CC,"[-0.35947, 0.020585, -0.206898, 0.024258, -0.364693, 0.025658, -0.357088, 0.095492, 0.092784, 0.113961, 0.058048, 0.052035, 0.027727, 0.065537, 0.103647, 0.10424, 0.103959, 0.043842, 0.051591, 0.090499, 0.110151, 0.104136]"
COC=O,"[-0.137488, -0.215973, 0.440171, -0.493551, 0.104272, 0.110434, 0.105145, 0.08699]"
C=C(Cl)Cl,"[-0.421808, 0.22253, -0.095042, -0.095925, 0.196065, 0.194179]"
CN(C)C=O,"[-0.243676, -0.028413, -0.233099, 0.327443, -0.532131, 0.107832, 0.103006, 0.123589, 0.104835, 0.099425, 0.129316, 0.041873]"
CC(Cl)Cl,"[-0.40203, 0.225451, -0.18546, -0.185408, 0.139338, 0.133179, 0.14001, 0.134921]"
CCCCCCCCO,"[-0.328038, -0.077242, -0.126446, -0.132613, -0.126347, -0.126909, -0.160701, 0.12696, -0.589834, 0.094818, 0.096864, 0.094124, 0.062361, 0.06253, 0.063555, 0.062107, 0.063162, 0.063973, 0.068733, 0.066089, 0.063888, 0.065578, 0.072931, 0.072993, 0.026799, 0.025877, 0.414788]"
C(CS)S,"[-0.091165, -0.092152, -0.295195, -0.2951, 0.102222, 0.099496, 0.102018, 0.100393, 0.184817, 0.184665]"
C/N=C/O,"[-0.177115, -0.402152, 0.320449, -0.522866, 0.097813, 0.096947, 0.067859, 0.052519, 0.466545]"
c1ccc2c(c1)cccc2Cl,"[-0.100694, -0.090792, -0.136479, 0.011099, 0.084731, -0.142024, -0.153953, -0.082898, -0.165641, 0.100632, -0.13114, 0.109896, 0.113769, 0.101324, 0.115479, 0.115273, 0.118817, 0.1326]"
Cc1ccccc1C,"[-0.369046, 0.088539, -0.164958, -0.111641, -0.113154, -0.168918, 0.095067, -0.371348, 0.118181, 0.117742, 0.11792, 0.101155, 0.101135, 0.101263, 0.103794, 0.118092, 0.118657, 0.11752]"
CC(C)I,"[-0.36527, 0.147539, -0.366844, -0.204313, 0.123242, 0.115913, 0.112702, 0.084009, 0.122779, 0.114565, 0.115677]"
CCOC(=O)OCC,"[-0.366326, 0.123935, -0.310642, 0.743233, -0.601041, -0.312331, 0.125791, -0.367886, 0.11292, 0.125022, 0.113099, 0.065906, 0.065415, 0.065803, 0.065392, 0.112772, 0.11369, 0.125248]"
c1cc(F)cc(F)c1,"[-0.031233, -0.25978, 0.331179, -0.169492, -0.369269, 0.331113, -0.169127, -0.257831, 0.121352, 0.144529, 0.186572, 0.141986]"
C(CCl)Cl,"[-0.054454, -0.056783, -0.198812, -0.199198, 0.132348, 0.121709, 0.12176, 0.133431]"
CCCCC#N,"[-0.324839, -0.083768, -0.116192, -0.179645, 0.324793, -0.492442, 0.099978, 0.099783, 0.100288, 0.068374, 0.068329, 0.078747, 0.077903, 0.139307, 0.139384]"
CC(C)C,"[-0.362955, 0.168228, -0.362018, -0.363179, 0.097744, 0.100029, 0.097515, 0.03539, 0.097233, 0.100184, 0.096769, 0.097786, 0.0974, 0.099875]"
CCCCO,"[-0.325183, -0.075221, -0.161492, 0.12694, -0.586673, 0.097644, 0.095183, 0.097959, 0.061078, 0.061202, 0.07301, 0.072542, 0.025303, 0.025464, 0.412242]"
C[C@H]1O[C@@H](C)O[C@@H](C)O1,"[-0.423553, 0.395546, -0.373271, 0.398547, -0.423312, -0.373337, 0.397664, -0.422753, -0.372628, 0.132566, 0.12958, 0.132344, 0.005949, 0.004633, 0.129112, 0.132258, 0.132454, 0.00462, 0.129716, 0.132257, 0.131607]"
C/C(=N/C)O,"[-0.484715, 0.53395, -0.485628, -0.15911, -0.551315, 0.14176, 0.14276, 0.146307, 0.085071, 0.0846, 0.084095, 0.462225]"
CSSC,"[-0.360954, -0.064659, -0.064817, -0.363082, 0.157093, 0.133, 0.135636, 0.135034, 0.13571, 0.157041]"
C(CN)N,"[0.049767, 0.055027, -0.714043, -0.706211, 0.052276, 0.020999, 0.019937, 0.051163, 0.291208, 0.297741, 0.284312, 0.297826]"
c1ccc(Oc2ccccc2)cc1,"[-0.128876, -0.076299, -0.220318, 0.261568, -0.258673, 0.263507, -0.218101, -0.071824, -0.129937, -0.077387, -0.215605, -0.213161, -0.078369, 0.103629, 0.110464, 0.132085, 0.128311, 0.107643, 0.103713, 0.10818, 0.130927, 0.129968, 0.108555]"
CC(=C)C(=O)OC,"[-0.361586, 0.044049, -0.311857, 0.536675, -0.532554, -0.220866, -0.133724, 0.121443, 0.121702, 0.121542, 0.148549, 0.149593, 0.104347, 0.104178, 0.108506]"
c1ccc2c(c1)cccn2,"[-0.101945, -0.080574, -0.170797, 0.211107, 0.030359, -0.141598, -0.083593, -0.158616, 0.101846, -0.379749, 0.110011, 0.108761, 0.114535, 0.112995, 0.11756, 0.12515, 0.084548]"
C1CCC(=O)C1,"[-0.122575, -0.121474, -0.280245, 0.529579, -0.522638, -0.281742, 0.076018, 0.072384, 0.071852, 0.074938, 0.121287, 0.130134, 0.130039, 0.122444]"
c1ccc(F)cc1,"[-0.129357, -0.062252, -0.237873, 0.296406, -0.174127, -0.237466, -0.060425, 0.105046, 0.109766, 0.141088, 0.140862, 0.108332]"
C[C@@H](CBr)Br,"[-0.368206, 0.142156, -0.129898, -0.196202, -0.222504, 0.127921, 0.119202, 0.12599, 0.110182, 0.144161, 0.147199]"
Cc1ccccc1O,"[-0.354127, 0.032652, -0.148377, -0.143696, -0.090832, -0.263, 0.261956, -0.52585, 0.1142, 0.116576, 0.116409, 0.104545, 0.09851, 0.102555, 0.127679, 0.450799]"
CCCCC(=O)C,"[-0.33013, -0.076989, -0.104253, -0.271819, 0.558879, -0.516716, -0.480625, 0.099393, 0.099316, 0.097778, 0.069119, 0.06568, 0.06844, 0.076393, 0.100445, 0.102758, 0.154039, 0.140082, 0.148211]"
c1ccc(C#N)cc1,"[-0.077269, -0.094923, -0.113887, 0.044233, 0.268076, -0.443112, -0.113566, -0.096984, 0.115671, 0.119177, 0.136017, 0.136548, 0.12002]"
c1ccc(S)cc1,"[-0.111928, -0.089468, -0.151449, 0.106195, -0.263608, -0.155221, -0.09075, 0.103783, 0.110183, 0.116381, 0.202604, 0.113897, 0.109381]"
CCC[N+](=O)[O-],"[-0.322043, -0.078649, -0.156, 0.604328, -0.402195, -0.404072, 0.104342, 0.112145, 0.104972, 0.080651, 0.083322, 0.133253, 0.139945]"
C1COCO1,"[0.013323, 0.01307, -0.31142, 0.228656, -0.311507, 0.088965, 0.056145, 0.089228, 0.054093, 0.037942, 0.041506]"
CCCBr,"[-0.322428, -0.082207, -0.072304, -0.216641, 0.10973, 0.101718, 0.102101, 0.076999, 0.076325, 0.113287, 0.113417]"
CC(C)OC(C)C,"[-0.396692, 0.287866, -0.412558, -0.34512, 0.29427, -0.411035, -0.398217, 0.11571, 0.108325, 0.113599, 0.019222, 0.11533, 0.105184, 0.1157, 0.017815, 0.114777, 0.103941, 0.114949, 0.114794, 0.10822, 0.113919]"
c1ccc2cnccc2c1,"[-0.08011, -0.101427, -0.130055, 0.023713, 0.054925, -0.340571, 0.072352, -0.20083, 0.101851, -0.150162, 0.109868, 0.113135, 0.115018, 0.0899, 0.081913, 0.127714, 0.112767]"
C(C(Cl)Cl)Cl,"[-0.118219, 0.171517, -0.171437, -0.171878, -0.180609, 0.161662, 0.15505, 0.153914]"
C[C@@H]1CO1,"[-0.389311, 0.172347, -0.118093, -0.295306, 0.119498, 0.116708, 0.122784, 0.062905, 0.107, 0.101468]"
CCOC=C,"[-0.36681, 0.109114, -0.21689, 0.121232, -0.477029, 0.11994, 0.112862, 0.112945, 0.047523, 0.048803, 0.078518, 0.154137, 0.155655]"
CC(C)NC(C)C,"[-0.385048, 0.266156, -0.396759, -0.524744, 0.272384, -0.40199, -0.381492, 0.102052, 0.101173, 0.099936, 0.028032, 0.101952, 0.105092, 0.102126, 0.263049, 0.018249, 0.102605, 0.099552, 0.10312, 0.109607, 0.111152, 0.103797]"
CC(C)N,"[-0.384069, 0.298792, -0.381989, -0.736136, 0.102479, 0.102804, 0.105424, -0.002766, 0.101951, 0.104286, 0.102413, 0.293813, 0.292999]"
COc1ccccc1OC,"[-0.122907, -0.201298, 0.15316, -0.233019, -0.109441, -0.113142, -0.229484, 0.151085, -0.199124, -0.128423, 0.088851, 0.088563, 0.108947, 0.123965, 0.104476, 0.104517, 0.122483, 0.109731, 0.090476, 0.090586]"
C1CCC(N)CC1,"[-0.126188, -0.123689, -0.17644, 0.217608, -0.741225, -0.177739, -0.126055, 0.066181, 0.064161, 0.065979, 0.060635, 0.069028, 0.070334, 0.004149, 0.290972, 0.293624, 0.070376, 0.070435, 0.066845, 0.06101]"
CCC#N,"[-0.312697, -0.130274, 0.321379, -0.491492, 0.114903, 0.109976, 0.110081, 0.138906, 0.139217]"
CBr,"[-0.285925, -0.172286, 0.15325, 0.152864, 0.152096]"
CSC,"[-0.361752, -0.084752, -0.360086, 0.127716, 0.14818, 0.128078, 0.127768, 0.12718, 0.147666]"
COC(=O)c1ccccc1O,"[-0.135079, -0.226958, 0.584301, -0.534791, -0.184774, -0.078314, -0.144793, -0.060749, -0.264548, 0.323533, -0.515952, 0.100739, 0.103581, 0.109452, 0.119432, 0.108152, 0.109978, 0.142225, 0.444563]"
c1cncnc1,"[-0.200709, 0.141967, -0.371783, 0.248901, -0.373554, 0.144207, 0.144093, 0.091397, 0.08481, 0.090672]"
CCC(C)(C)O,"[-0.318064, -0.15533, 0.42663, -0.435609, -0.429919, -0.629265, 0.09851, 0.098814, 0.102553, 0.074523, 0.074854, 0.111923, 0.112749, 0.114792, 0.110677, 0.11352, 0.110492, 0.418151]"
Cc1ccncc1,"[-0.388854, 0.206538, -0.222819, 0.09653, -0.358206, 0.092044, -0.219111, 0.125011, 0.124785, 0.133105, 0.125702, 0.080123, 0.083525, 0.12163]"
c1ccc(F)c(F)c1,"[-0.092529, -0.085735, -0.206905, 0.177977, -0.149108, 0.177699, -0.150242, -0.209595, 0.115263, 0.113319, 0.152577, 0.15728]"
c1ccncc1,"[-0.043711, -0.153369, 0.089139, -0.343913, 0.090021, -0.15429, 0.110103, 0.121948, 0.080606, 0.081542, 0.121923]"
C(=O)N,"[0.486437, -0.578817, -0.691546, 0.021744, 0.384465, 0.377718]"
Cc1ccccc1,"[-0.38011, 0.155735, -0.169666, -0.0989, -0.116085, -0.097157, -0.17204, 0.118582, 0.122798, 0.11846, 0.105909, 0.102947, 0.10079, 0.102097, 0.10664]"
C=CC#N,"[-0.234208, -0.114564, 0.316049, -0.458836, 0.16127, 0.162306, 0.167983]"
c1ccc(CO)cc1,"[-0.111923, -0.096244, -0.141537, 0.067695, 0.087592, -0.568719, -0.163105, -0.096075, 0.101157, 0.101452, 0.103732, 0.045354, 0.044894, 0.419859, 0.102707, 0.10316]"
CC(=O)OC(=O)C,"[-0.520664, 0.690163, -0.510032, -0.309951, 0.692354, -0.511187, -0.522374, 0.168597, 0.157786, 0.168877, 0.158415, 0.168919, 0.169095]"
CCNCC,"[-0.354941, 0.070897, -0.447239, 0.06846, -0.349793, 0.098974, 0.091705, 0.100152, 0.033698, 0.050182, 0.262372, 0.050749, 0.018413, 0.103848, 0.10227, 0.100252]"
CCCCCO,"[-0.33056, -0.075968, -0.126759, -0.164883, 0.125089, -0.583969, 0.09658, 0.097007, 0.09521, 0.063774, 0.063986, 0.065368, 0.065132, 0.073048, 0.072524, 0.026895, 0.026252, 0.411272]"
C(C(Cl)(Cl)Cl)(Cl)Cl,"[0.058977, 0.276385, -0.09969, -0.106345, -0.098825, -0.111299, -0.110987, 0.191783]"
C(=O)O,"[0.525143, -0.51632, -0.530584, 0.052528, 0.469232]"
c1ccoc1,"[-0.215958, -0.21293, 0.00094, -0.108848, 0.002654, 0.141292, 0.140657, 0.126432, 0.125762]"
CC(=O)C,"[-0.487847, 0.605002, -0.521968, -0.488744, 0.153535, 0.153118, 0.13975, 0.15444, 0.139457, 0.153259]"
CCCN,"[-0.330938, -0.10328, 0.077227, -0.715457, 0.098469, 0.094899, 0.097528, 0.065086, 0.066205, 0.01812, 0.049315, 0.297328, 0.285499]"
c1ccc(C=O)cc1,"[-0.069813, -0.099086, -0.094446, -0.015042, 0.302765, -0.43041, -0.118116, -0.098865, 0.108434, 0.113474, 0.120496, 0.050609, 0.119046, 0.110953]"
CS(=O)C,"[-0.481097, 0.616613, -0.639575, -0.474938, 0.157806, 0.165331, 0.168726, 0.167365, 0.156745, 0.163024]"
C(F)(Cl)Cl,"[0.34484, -0.174785, -0.153908, -0.154171, 0.138024]"