num_atoms
int64
3
29
atomic_symbols
sequencelengths
3
29
pos
sequencelengths
3
29
charges
sequencelengths
3
29
harmonic_oscillator_frequencies
sequencelengths
3
150
smiles
stringlengths
1
28
inchi
stringlengths
17
86
A
float64
0
620k
B
float64
0.34
438
C
float64
0.33
283
mu
float64
0
29.6
alpha
float64
6.31
197
homo
float64
-0.43
-0.1
lumo
float64
-0.18
0.19
gap
float64
0.02
0.62
r2
float64
19
3.37k
zpve
float64
0.02
0.27
u0
float64
-714.57
-40.48
u
float64
-714.56
-40.48
h
float64
-714.56
-40.48
g
float64
-714.6
-40.5
cv
float64
6
47
canonical_smiles
stringlengths
1
34
logP
float64
-4.91
3.76
qed
float64
0.12
0.67
np_score
float64
-3.74
4.19
sa_score
float64
1
7.88
ring_count
int64
0
8
R3
int64
0
3
R4
int64
0
6
R5
int64
0
5
R6
int64
0
4
R7
int64
0
4
R8
int64
0
2
R9
int64
0
1
single_bond
int64
0
13
double_bond
int64
0
4
triple_bond
int64
0
4
aromatic_bond
int64
0
10
18
[ "C", "O", "C", "C", "C", "C", "F", "F", "F", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -0.030686278, 1.3912377151, 0.0286824165 ], [ 0.0041248986, -0.0166870425, 0.0063376375 ], [ 0.6224435755, -0.5295812901, -1.1512438108 ], [ 0.5679018557, -2.0588324108, -1.0713776458 ], [ -0.8703276216, -2.5890699429, -1.065607471 ], [ 1.3713527461, -2.669948273, -2.2084319168 ], [ 2.6571916581, -2.2768550188, -2.1775920105 ], [ 1.3661984866, -4.010506154, -2.1515579019 ], [ 0.8809951396, -2.3195670581, -3.4120558338 ], [ 0.9815277109, 1.8242736115, 0.0057443509 ], [ -0.5975138435, 1.7985564365, -0.8231263018 ], [ -0.522712694, 1.6903073032, 0.9570324544 ], [ 0.1029487253, -0.1808269355, -2.0589809811 ], [ 1.6673277318, -0.1892161003, -1.2166540259 ], [ 1.0753135727, -2.3623290811, -0.1487069296 ], [ -1.4247848584, -2.1183739049, -0.2527151973 ], [ -1.3722879308, -2.3536138447, -2.0092380765 ], [ -0.8889737546, -3.6724562698, -0.9288547964 ] ]
[ -0.232486, -0.236849, -0.068479, -0.143338, -0.409734, 0.280677, -0.083982, -0.080946, -0.088107, 0.108347, 0.108004, 0.130595, 0.099294, 0.10284, 0.114783, 0.141691, 0.128022, 0.129665 ]
[ 61.7589, 79.7697, 96.4295, 144.3474, 213.3673, 228.1754, 246.374, 282.8339, 331.7154, 335.1579, 424.8526, 484.7021, 568.1879, 580.3366, 666.9671, 813.214, 914.2158, 940.8571, 993.6886, 1031.2696, 1117.5471, 1148.5577, 1171.4161, 1172.5796, 1196.0823, 1205.8307, 1238.7165, 1265.1462, 1283.7116, 1343.3983, 1376.2204, 1404.6389, 1428.2455, 1480.9904, 1485.4039, 1499.6807, 1503.6015, 1506.8019, 1533.0789, 2965.6436, 2977.2973, 3006.8052, 3019.3949, 3053.0334, 3061.5149, 3118.4532, 3125.8652, 3149.335 ]
COCC(C)C(F)(F)F
InChI=1S/C5H9F3O/c1-4(3-9-2)5(6,7)8/h4H,3H2,1-2H3
2.93326
0.8978
0.80528
1.9419
61.8
-0.2647
0.0827
0.3474
1,440.122
0.141878
-570.594118
-570.584099
-570.583155
-570.629943
34.879
COCC(C)C(F)(F)F
1.8312
0.571107
-0.153937
3.07528
0
0
0
0
0
0
0
0
8
0
0
0
17
[ "C", "O", "C", "C", "N", "C", "F", "F", "F", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -0.054166027, 1.379865959, 0.0536993829 ], [ -0.0247457455, -0.0282042273, -0.0007129087 ], [ 0.7112791385, -0.5240731659, -1.0961107838 ], [ 0.6000097594, -2.0555883932, -1.0415753524 ], [ -0.7652746727, -2.5665707557, -1.0568958033 ], [ 1.3745233587, -2.6911964711, -2.1901839046 ], [ 2.633220849, -2.2207358442, -2.244949836 ], [ 1.4438796305, -4.0171707291, -2.0808515528 ], [ 0.7928688907, -2.4102966003, -3.3740484342 ], [ 0.9563459195, 1.8038687815, 0.1565958031 ], [ -0.5183723109, 1.8116037034, -0.8464951791 ], [ -0.6464462198, 1.6598554492, 0.927873329 ], [ 0.2966339726, -0.1520899034, -2.0482777458 ], [ 1.7629736708, -0.2051347068, -1.0402373253 ], [ 1.0816703544, -2.3977951079, -0.1184440886 ], [ -1.2784543437, -2.0964002684, -0.3174456348 ], [ -1.2128440244, -2.3007556796, -1.9307732955 ] ]
[ -0.232295, -0.241038, -0.078107, -0.134982, -0.518524, 0.295358, -0.084418, -0.061341, -0.093622, 0.11128, 0.10917, 0.131906, 0.093465, 0.10388, 0.119582, 0.247458, 0.232229 ]
[ 60.4675, 90.9739, 101.6667, 140.6068, 228.8048, 246.3058, 261.16, 295.8923, 328.1335, 351.5789, 428.6646, 499.9316, 573.7123, 586.5334, 682.1663, 831.0797, 893.8876, 943.3165, 995.1228, 1097.6042, 1104.1537, 1153.254, 1165.9322, 1184.6048, 1207.4082, 1235.1789, 1241.3227, 1269.1393, 1290.8648, 1347.3877, 1408.1835, 1447.4466, 1479.9526, 1485.1853, 1503.1165, 1527.745, 1661.3857, 2962.9306, 2978.9918, 3011.5547, 3024.7568, 3061.6018, 3119.0184, 3489.9892, 3573.3452 ]
COCC(N)C(F)(F)F
InChI=1S/C4H8F3NO/c1-9-2-3(8)4(5,6)7/h3H,2,8H2,1H3
3.0464
0.89833
0.81121
3.0217
58.34
-0.2525
0.074
0.3264
1,413.5329
0.131159
-586.636047
-586.626209
-586.625264
-586.671597
34.321
COCC(N)C(F)(F)F
0.5224
0.611252
-0.325761
3.364199
0
0
0
0
0
0
0
0
8
0
0
0
16
[ "C", "O", "C", "C", "O", "C", "F", "F", "F", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -0.6507957354, 1.296052917, -0.4725572291 ], [ -0.6810401078, -0.1106453324, -0.5517837799 ], [ -0.9015360567, -0.7246370998, 0.691861769 ], [ -0.9706813418, -2.2438983421, 0.4990658434 ], [ -0.7732545627, -2.9272498332, 1.7175109976 ], [ -2.2952335283, -2.7015547448, -0.1189798184 ], [ -2.605786416, -2.0393744547, -1.2325746392 ], [ -2.2745533404, -4.0065582267, -0.4037230858 ], [ -3.2975816593, -2.5017994033, 0.7704784162 ], [ -0.4660445856, 1.6737905549, -1.4804954886 ], [ -1.6066317683, 1.7031558928, -0.1080402687 ], [ 0.151313308, 1.6489843528, 0.1943162002 ], [ -0.075838334, -0.5257204338, 1.3931104279 ], [ -1.8318014854, -0.3586980723, 1.1598040234 ], [ -0.166616576, -2.548030736, -0.1769892044 ], [ -1.5615988902, -2.7977763683, 2.2583190466 ] ]
[ -0.229029, -0.229985, -0.091844, -0.033292, -0.423143, 0.261784, -0.057914, -0.066295, -0.105692, 0.134094, 0.109899, 0.107881, 0.105503, 0.093476, 0.130865, 0.293694 ]
[ 43.0431, 70.4875, 112.7826, 181.2017, 217.0482, 238.919, 258.2951, 327.5399, 346.7455, 371.2114, 474.4559, 490.9829, 547.8007, 598.6465, 673.3802, 802.3601, 988.8841, 1012.7925, 1063.731, 1122.7198, 1166.0309, 1175.436, 1190.4695, 1224.1696, 1232.8251, 1248.0604, 1267.8406, 1284.2747, 1366.127, 1419.5936, 1440.5836, 1481.4668, 1486.697, 1502.5686, 1528.4104, 2958.0775, 2976.6001, 3001.5525, 3021.7708, 3093.4843, 3122.0231, 3795.5696 ]
COCC(O)C(F)(F)F
InChI=1S/C4H7F3O2/c1-9-2-3(8)4(5,6)7/h3,8H,2H2,1H3
2.55694
1.08228
0.90913
2.4501
54.86
-0.2674
0.0642
0.3316
1,287.1704
0.118298
-606.512494
-606.502798
-606.501854
-606.548179
33.545
COCC(O)C(F)(F)F
0.556
0.613002
-0.044258
3.112803
0
0
0
0
0
0
0
0
8
0
0
0
18
[ "O", "C", "C", "C", "C", "C", "F", "F", "F", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -0.0674352973, 1.4846500074, 0.0107439607 ], [ 0.0380337541, 0.0693817736, 0.0020690692 ], [ -1.3733475847, -0.5030577842, 0.0124015475 ], [ -1.3890768522, -2.0332714183, 0.0042286792 ], [ -2.8113560179, -2.602039521, 0.0146788962 ], [ -2.8386554024, -4.1152073396, 0.0067000176 ], [ -2.2135239651, -4.6314911196, 1.0793896661 ], [ -4.0976565111, -4.5819114796, 0.0161574471 ], [ -2.234134573, -4.619713396, -1.0832674064 ], [ 0.8205750907, 1.8534717819, 0.0043778749 ], [ 0.5766369985, -0.2859794846, -0.8919057608 ], [ 0.5935155501, -0.295594655, 0.8817265035 ], [ -1.8956793091, -0.1220835863, 0.8985753442 ], [ -1.9124303558, -0.1125276836, -0.8594652512 ], [ -0.8630932499, -2.4093074296, -0.8812068101 ], [ -0.8463656794, -2.4188656314, 0.8753425783 ], [ -3.3591136526, -2.2734589212, 0.9039225829 ], [ -3.375916543, -2.263855383, -0.8603418388 ] ]
[ -0.42065, -0.075263, -0.173191, -0.197437, -0.333443, 0.284371, -0.08654, -0.080244, -0.08654, 0.287011, 0.08684, 0.08684, 0.108965, 0.108966, 0.115036, 0.115036, 0.130122, 0.130123 ]
[ 52.4518, 62.8772, 96.0054, 133.3744, 140.6392, 212.0509, 263.2572, 284.9631, 361.8517, 400.3787, 481.526, 538.6975, 565.1133, 658.2542, 748.0003, 802.2819, 847.2227, 924.3654, 1010.4595, 1040.5166, 1059.028, 1065.7003, 1091.1953, 1174.1079, 1193.3617, 1238.2146, 1238.9277, 1271.8893, 1298.2193, 1305.5322, 1318.7033, 1344.7743, 1374.0166, 1414.0465, 1467.8587, 1477.6404, 1492.0349, 1507.9226, 1529.8304, 2959.3267, 2984.5854, 3027.4777, 3036.9852, 3057.4855, 3059.4354, 3081.0448, 3106.9339, 3830.6851 ]
OCCCCC(F)(F)F
InChI=1S/C5H9F3O/c6-5(7,8)3-1-2-4-9/h9H,1-4H2
4.48111
0.53421
0.52786
2.1359
61.78
-0.2704
0.0732
0.3436
2,005.3927
0.142684
-570.600312
-570.590317
-570.589373
-570.636847
34.617
OCCCCC(F)(F)F
1.7113
0.594516
-0.03178
2.207118
0
0
0
0
0
0
0
0
8
0
0
0
17
[ "O", "C", "C", "N", "C", "C", "F", "F", "F", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -0.1339827356, 0.9188768474, 0.7540877383 ], [ 0.0111676474, 0.1021905041, -0.4043205798 ], [ -1.3392203678, -0.5355484503, -0.6801235708 ], [ -2.3259173634, 0.5086328571, -0.9415756724 ], [ -3.699610145, 0.0627656041, -1.0263639157 ], [ -4.071531051, -0.3731928944, -2.4376852187 ], [ -3.3053370109, -1.3924724042, -2.8688083958 ], [ -5.3481584279, -0.7941923121, -2.4697292859 ], [ -3.9492203454, 0.6197589155, -3.3227867386 ], [ 0.6449885855, 1.4759613679, 0.8343858872 ], [ 0.3135141202, 0.7019714295, -1.2744217312 ], [ 0.7639879533, -0.6842075106, -0.2460216531 ], [ -1.2539889595, -1.1910244228, -1.5515186908 ], [ -1.6168112011, -1.1692858522, 0.1825632791 ], [ -2.2304410028, 1.212248589, -0.2196067075 ], [ -3.9454041307, -0.7806406839, -0.3581698056 ], [ -4.3715182453, 0.8890522659, -0.7776572088 ] ]
[ -0.422745, -0.090355, -0.12409, -0.294755, -0.295259, 0.297303, -0.085811, -0.082282, -0.070819, 0.292744, 0.103235, 0.092677, 0.117657, 0.089025, 0.237097, 0.107656, 0.128724 ]
[ 48.0135, 62.8579, 100.0592, 151.5037, 241.1815, 251.2195, 277.2973, 291.9944, 374.8719, 434.6387, 522.2728, 535.3661, 574.6783, 650.7322, 767.3374, 834.3561, 867.921, 920.5347, 975.7481, 1054.5769, 1098.4389, 1101.0978, 1172.998, 1179.2012, 1195.2603, 1229.8822, 1270.3157, 1289.4602, 1309.4767, 1335.433, 1391.9026, 1419.5575, 1456.5653, 1470.4464, 1504.7175, 1512.2462, 1521.561, 2935.6942, 2962.5596, 2988.8596, 3030.7058, 3089.4324, 3095.9091, 3558.5632, 3841.3619 ]
OCCNCC(F)(F)F
InChI=1S/C4H8F3NO/c5-4(6,7)3-8-1-2-9/h8-9H,1-3H2
3.92517
0.69775
0.67966
2.8297
58.69
-0.2341
0.0651
0.2993
1,616.3345
0.131903
-586.63714
-586.627552
-586.626607
-586.672957
33.635
OCCNCC(F)(F)F
0.1306
0.550223
-0.952478
2.433377
0
0
0
0
0
0
0
0
8
0
0
0
16
[ "O", "C", "C", "O", "C", "C", "F", "F", "F", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 0.0745322001, 0.9582697215, -1.1307083274 ], [ -0.217664739, 0.1419263744, -0.0161891385 ], [ -1.6953890126, -0.2087722999, 0.0389478963 ], [ -1.9662132274, -0.9455242456, -1.1576220659 ], [ -3.3169774371, -1.1074897419, -1.4886284387 ], [ -3.8465850922, 0.0535608331, -2.3278191541 ], [ -3.0821581407, 0.2616400968, -3.4052059719 ], [ -5.0927965472, -0.215346616, -2.7438141874 ], [ -3.8872918751, 1.2037252456, -1.6354522267 ], [ -0.3159631625, 0.5175320165, -1.8946981139 ], [ 0.3716249226, -0.7889702224, -0.0274293222 ], [ 0.0591916188, 0.7042467238, 0.8815467559 ], [ -1.9279472371, -0.8237592928, 0.9215220503 ], [ -2.2945431083, 0.7072423652, 0.0708364469 ], [ -3.4071774735, -2.0112787579, -2.0990609379 ], [ -3.9627081788, -1.2160558602, -0.6071745048 ] ]
[ -0.419178, -0.05435, -0.092532, -0.255198, -0.204702, 0.270513, -0.072143, -0.073088, -0.077862, 0.290371, 0.096062, 0.112219, 0.096258, 0.120622, 0.139911, 0.123097 ]
[ 19.9825, 35.0811, 110.7361, 165.2924, 231.3273, 257.5932, 303.7464, 371.0865, 417.8327, 439.2738, 527.6716, 530.0132, 571.2199, 672.7885, 835.6671, 842.8395, 904.0497, 975.4547, 1032.0271, 1088.3685, 1132.7894, 1165.9738, 1194.9345, 1199.2087, 1243.8841, 1262.9197, 1290.5805, 1335.2459, 1387.3407, 1403.4936, 1429.3612, 1441.3134, 1477.8091, 1499.3193, 1507.7156, 2981.5746, 2996.8071, 3027.7203, 3077.2108, 3086.4857, 3097.7941, 3795.5058 ]
OCCOCC(F)(F)F
InChI=1S/C4H7F3O2/c5-4(6,7)3-9-2-1-8/h8H,1-3H2
3.13826
0.89404
0.8367
2.7442
54.98
-0.268
0.0704
0.3385
1,367.8457
0.119301
-606.513834
-606.504433
-606.503489
-606.550494
32.527
OCCOCC(F)(F)F
0.5576
0.586131
-1.124596
2.328573
0
0
0
0
0
0
0
0
8
0
0
0
20
[ "C", "C", "C", "C", "C", "C", "F", "F", "F", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -0.0433586288, 1.6050129946, 0.0497214764 ], [ -0.0026605718, 0.0751874639, 0.0125538175 ], [ 0.7019612745, -0.4788753114, -1.2302345453 ], [ 0.7415072776, -2.0094793633, -1.2656538335 ], [ 1.4477219043, -2.5547839872, -2.5109436874 ], [ 1.4891268131, -4.067142608, -2.5511620501 ], [ 0.2549123914, -4.6007912638, -2.5509305163 ], [ 2.1144315699, -4.5110731506, -3.6539327627 ], [ 2.1404187381, -4.577392304, -1.4912015208 ], [ 0.967076693, 2.0287551163, 0.0450981582 ], [ -0.5741510023, 2.0087612195, -0.8196480965 ], [ -0.5520075352, 1.9685438109, 0.9478773822 ], [ 0.5030669232, -0.3009268483, 0.9116174069 ], [ -1.0259341147, -0.3207516472, 0.0535714165 ], [ 0.1969850756, -0.1049211736, -2.1318941859 ], [ 1.7271697434, -0.0852426988, -1.2730875449 ], [ 1.2515492331, -2.3880024412, -0.3720749423 ], [ -0.2793828849, -2.4076519433, -1.2316867091 ], [ 0.9453529199, -2.221590911, -3.4251304034 ], [ 2.4832987308, -2.2024167037, -2.5613607294 ] ]
[ -0.380572, -0.166677, -0.167969, -0.189638, -0.335343, 0.283742, -0.086636, -0.081064, -0.086636, 0.114547, 0.114549, 0.113859, 0.097862, 0.097863, 0.095227, 0.095224, 0.113365, 0.113366, 0.127466, 0.127465 ]
[ 48.918, 62.0257, 94.015, 133.6068, 139.7889, 204.3625, 248.2171, 287.2157, 361.709, 379.0554, 461.804, 538.6093, 564.0691, 655.4802, 735.0098, 762.6869, 843.4165, 848.4753, 908.7938, 966.9425, 1014.7849, 1055.0655, 1065.5981, 1069.3229, 1122.3385, 1182.2424, 1211.0113, 1253.3988, 1267.1556, 1286.6468, 1311.2309, 1334.6055, 1345.1525, 1354.6701, 1401.785, 1409.8604, 1415.748, 1476.9144, 1485.4127, 1490.9859, 1500.1269, 1504.8425, 1514.6346, 3003.8, 3016.9949, 3028.6559, 3030.1328, 3036.0488, 3051.8606, 3055.3763, 3075.0426, 3096.3757, 3103.4185, 3104.552 ]
CCCCCC(F)(F)F
InChI=1S/C6H11F3/c1-2-3-4-5-6(7,8)9/h2-5H2,1H3
4.38235
0.53873
0.53258
2.2242
69.03
-0.3247
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CCCNCC(F)(F)F
InChI=1S/C5H10F3N/c1-2-3-9-4-5(6,7)8/h9H,2-4H2,1H3
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CCCNCC(F)(F)F
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CCCOCC(F)(F)F
InChI=1S/C5H9F3O/c1-2-3-9-4-5(6,7)8/h2-4H2,1H3
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CCCOCC(F)(F)F
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CCOCCC(F)(F)F
InChI=1S/C5H9F3O/c1-2-9-4-3-5(6,7)8/h2-4H2,1H3
4.47386
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CCOCCC(F)(F)F
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COCCCC(F)(F)F
InChI=1S/C5H9F3O/c1-9-4-2-3-5(6,7)8/h2-4H2,1H3
4.53376
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COCCCC(F)(F)F
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C1C2C3C4=CCC13C24
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C1C=C2C3C4OC13C24
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C1N2C3C4=CCC13C24
InChI=1S/C7H7N/c1-2-7-3-8-5(7)4(1)6(7)8/h1,5-6H,2-3H2
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