index int64 1 134k | 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 | smiles stringlengths 1 28 | canonsmiles stringlengths 1 34 | isSmilesEqual bool 2 classes | generic_scaffold stringlengths 1 21 | scaffold stringlengths 0 31 | rdkit_WT float64 16 152 | rdkit_MR float64 3.61 43.7 | rdkit_LogP float64 -4.91 3.76 | rdkit_HA float64 0 7 | rdkit_HD float64 0 5 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
31,547 | 3.26633 | 1.16244 | 0.87536 | 2.7066 | 77.66 | -0.1877 | 0.0399 | 0.2276 | 1,332.6916 | 0.147886 | -435.30403 | -435.294464 | -435.293519 | -435.338421 | 34.341 | CNC1=NC(C)=C(N)O1 | CNc1nc(C)c(N)o1 | false | CCC1CC(C)C(C)C1 | c1cocn1 | 127.147 | 35.1991 | 0.60692 | 4 | 2 |
18,467 | 3.92312 | 1.51994 | 1.40716 | 3.0629 | 61.43 | -0.2464 | 0.007 | 0.2534 | 909.4115 | 0.119215 | -399.77883 | -399.771495 | -399.770551 | -399.810938 | 27.054 | OCC1C2NC(=O)C12 | O=C1NC2C(CO)C12 | false | CCC1C2CC(C)C12 | O=C1NC2CC12 | 113.116 | 25.9965 | -1.2769 | 2 | 2 |
116,697 | 3.80855 | 0.90136 | 0.84739 | 2.901 | 82.79 | -0.2305 | 0.0169 | 0.2475 | 1,453.8361 | 0.170343 | -403.103926 | -403.094791 | -403.093847 | -403.138999 | 32.943 | COC=NC1C2CCC12 | COC=NC1C2CCC21 | false | CCCCC1C2CCC12 | C1CC2CC12 | 125.171 | 35.503 | 1.0695 | 2 | 0 |
13,046 | 4.33348 | 1.38828 | 1.11067 | 3.9306 | 56.7 | -0.2846 | -0.0144 | 0.2702 | 994.7119 | 0.094661 | -435.741903 | -435.734436 | -435.733492 | -435.775016 | 25.265 | N=C1OCC1OC=O | N=C1OCC1OC=O | true | CCCC1CCC1C | N=C1CCO1 | 115.088 | 24.6157 | -0.46453 | 4 | 1 |
109,534 | 1.93555 | 1.26354 | 1.08898 | 1.2003 | 82.4 | -0.2433 | 0.0619 | 0.3052 | 1,306.4638 | 0.201923 | -425.412484 | -425.40118 | -425.400236 | -425.44805 | 41.928 | CC1(C)C(CO)C1(C)O | CC1(C)C(CO)C1(C)O | true | CCC1C(C)(C)C1(C)C | C1CC1 | 130.187 | 34.9806 | 0.3857 | 2 | 2 |
107,311 | 3.35259 | 1.16196 | 0.97338 | 1.2055 | 85.17 | -0.2188 | 0.0248 | 0.2436 | 1,298.732 | 0.181646 | -387.084278 | -387.075238 | -387.074294 | -387.11773 | 34.656 | COC12CC1C=C(C)C2 | COC12CC(C)=CC1C2 | false | CCC12CC(C)CC1C2 | C1=CC2CC2C1 | 124.183 | 36.221 | 1.7415 | 1 | 0 |
57,559 | 3.76219 | 0.70622 | 0.68831 | 3.6832 | 76.75 | -0.2759 | 0.0078 | 0.2838 | 1,685.5619 | 0.166817 | -440.288353 | -440.277412 | -440.276468 | -440.325144 | 38.412 | CC(C)(O)COCC#N | CC(C)(O)COCC#N | true | CCCCCC(C)(C)C | 129.159 | 32.7298 | 0.29748 | 3 | 1 | |
128,981 | 3.99002 | 1.8017 | 1.24122 | 3.6738 | 76.2 | -0.2269 | -0.0754 | 0.1515 | 903.3778 | 0.094338 | -411.818434 | -411.812717 | -411.811773 | -411.84841 | 23.01 | N1C=NC2=CC=NC2=N1 | c1cc2nc[nH]nc-2n1 | false | C1CCC2CCCC2C1 | c1cc2nc[nH]nc-2n1 | 120.115 | 30.7997 | 0.3045 | 3 | 1 |
29,765 | 3.08926 | 1.24352 | 0.89251 | 6.2511 | 81.61 | -0.1991 | 0.0003 | 0.1994 | 1,250.8528 | 0.125766 | -396.981752 | -396.972898 | -396.971954 | -397.015782 | 32.006 | CN1C=C(N)C(=C1)C#N | Cn1cc(N)c(C#N)c1 | false | CCC1CC(C)CC1C | c1cc[nH]c1 | 121.143 | 34.5404 | 0.47898 | 3 | 1 |
122,929 | 3.65313 | 0.67524 | 0.59514 | 1.436 | 76.78 | -0.2584 | -0.0281 | 0.2302 | 1,851.7825 | 0.179138 | -461.360361 | -461.349436 | -461.348492 | -461.398029 | 37.497 | CC(COCCO)C=O | CC(C=O)COCCO | false | CCCCCC(C)CC | 132.159 | 33.1328 | -0.1697 | 3 | 1 | |
102,684 | 2.27549 | 0.78522 | 0.61527 | 2.1851 | 81.44 | -0.2542 | 0.0565 | 0.3107 | 1,793.2262 | 0.179329 | -424.181068 | -424.16989 | -424.168946 | -424.218255 | 39.578 | OCC(CO)CCC#C | C#CCCC(CO)CO | false | CCCCC(CC)CC | 128.171 | 35.7286 | 0.0006 | 2 | 2 | |
117,638 | 2.61853 | 0.92732 | 0.86295 | 1.9021 | 82.34 | -0.232 | -0.0128 | 0.2192 | 1,529.0056 | 0.201233 | -425.457526 | -425.445969 | -425.445024 | -425.494661 | 41.634 | CCCC(C)(O)C(C)=O | CCCC(C)(O)C(C)=O | true | CCCC(C)(C)C(C)C | 130.187 | 36.2128 | 1.1265 | 2 | 1 | |
21,249 | 3.6663 | 1.93697 | 1.27768 | 2.6157 | 54.84 | -0.219 | -0.0278 | 0.1912 | 873.9697 | 0.082132 | -451.752171 | -451.744667 | -451.743722 | -451.784379 | 25.894 | COC1=C(O)N=NO1 | COc1onnc1O | false | CCC1CCCC1C | c1conn1 | 116.076 | 22.5148 | -0.2162 | 5 | 1 |
28,793 | 3.06061 | 1.63647 | 1.0949 | 2.5207 | 79.66 | -0.1651 | 0.0622 | 0.2274 | 1,083.3589 | 0.151708 | -398.152032 | -398.144187 | -398.143242 | -398.184306 | 30.272 | NC1=CC=C2NCCN12 | Nc1ccc2n1CCN2 | false | CC1CCC2CCCC12 | c1cc2n(c1)CCN2 | 123.159 | 37.3341 | 0.4958 | 3 | 2 |
32,181 | 2.04915 | 1.64553 | 0.97729 | 2.7792 | 82.08 | -0.2197 | -0.0357 | 0.184 | 1,211.6198 | 0.148576 | -402.01306 | -402.004628 | -402.003684 | -402.046281 | 31.377 | CCC1=CC=CN1C=O | CCc1cccn1C=O | false | CCC1CCCC1CC | c1cc[nH]c1 | 123.155 | 35.9585 | 1.0888 | 2 | 0 |
21,824 | 5.89878 | 1.44675 | 1.1618 | 5.5531 | 62.56 | -0.2193 | 0.0063 | 0.2256 | 940.5971 | 0.098315 | -394.819428 | -394.812698 | -394.811754 | -394.850813 | 24.469 | O=CNC1=CNN=C1 | O=CNc1cn[nH]c1 | false | CCCC1CCCC1 | c1cn[nH]c1 | 111.104 | 28.2744 | -0.022 | 2 | 2 |
44,710 | 3.50115 | 1.4113 | 1.18772 | 4.8404 | 58.37 | -0.2699 | -0.0671 | 0.2028 | 988.1377 | 0.089171 | -493.746392 | -493.739532 | -493.738587 | -493.778599 | 25.217 | O=C1CC2OC(=O)OC12 | O=C1OC2CC(=O)C2O1 | false | CC1CC2CC(C)C2C1 | O=C1OC2CC(=O)C2O1 | 128.083 | 24.766 | -0.1368 | 4 | 0 |
88,351 | 2.15323 | 1.41268 | 0.9381 | 4.7225 | 79.02 | -0.2551 | 0.0019 | 0.257 | 1,246.8006 | 0.133409 | -380.804082 | -380.794654 | -380.79371 | -380.838662 | 34.065 | CC1CN1C(C#C)C#N | C#CC(C#N)N1CC1C | false | CCC(CC)C1CC1C | C1CN1 | 120.155 | 34.402 | 0.21588 | 2 | 0 |
130,797 | 2.66742 | 1.78822 | 1.16632 | 5.2883 | 63.54 | -0.2781 | -0.136 | 0.1421 | 949.9626 | 0.062988 | -488.633435 | -488.62585 | -488.624906 | -488.666233 | 26.55 | O=C1ON=NC=CC1=O | O=c1ccnnoc1=O | false | CC1CCCCCC1C | O=c1ccnnoc1=O | 126.071 | 26.838 | -1.21 | 5 | 0 |
62,520 | 1.69843 | 1.57433 | 1.03504 | 4.2298 | 71.72 | -0.2631 | -0.0437 | 0.2194 | 1,184.2736 | 0.121147 | -437.892959 | -437.883582 | -437.882638 | -437.927226 | 33.613 | CC1(O)C(C=O)C1C#N | CC1(O)C(C#N)C1C=O | false | CCC1C(CC)C1(C)C | C1CC1 | 125.127 | 29.2808 | -0.29412 | 3 | 1 |
29,321 | 3.36117 | 1.27369 | 0.93005 | 2.4227 | 85.22 | -0.1897 | -0.0042 | 0.1855 | 1,216.7041 | 0.123315 | -400.751094 | -400.742151 | -400.741207 | -400.784381 | 33.372 | CC1=COC(C#C)=C1N | C#Cc1occ(C)c1N | false | CCC1CCC(C)C1C | c1ccoc1 | 121.139 | 35.7924 | 1.15152 | 2 | 1 |
127,502 | 3.05567 | 1.33324 | 0.93372 | 2.1277 | 76.22 | -0.2236 | -0.0197 | 0.2039 | 1,184.7901 | 0.100602 | -432.841384 | -432.83296 | -432.832016 | -432.87498 | 30.26 | CN1N=C(O)C(=N1)C#C | C#Cc1nn(C)nc1O | false | CCC1CC(C)CC1C | c1cn[nH]n1 | 123.115 | 30.6028 | -0.498 | 4 | 1 |
102,172 | 2.27192 | 1.1013 | 0.80007 | 1.6407 | 81.37 | -0.2402 | 0.0544 | 0.2947 | 1,467.1565 | 0.177916 | -424.181655 | -424.170386 | -424.169442 | -424.218667 | 40.109 | COC(CC#C)C(C)O | C#CCC(OC)C(C)O | false | CCCC(CC)C(C)C | 128.171 | 35.9278 | 0.4055 | 2 | 1 | |
34,061 | 4.36013 | 1.40566 | 1.2258 | 3.7223 | 75.8 | -0.224 | -0.0626 | 0.1614 | 982.4481 | 0.098461 | -399.36873 | -399.361567 | -399.360623 | -399.40002 | 28.308 | C#CC12OC3=NCC1C23 | C#CC12OC3=NCC1C32 | false | CCC12CC3CCC1C32 | C1N=C2OC3C1C23 | 119.123 | 31.931 | 0.0467 | 2 | 0 |
115,193 | 4.57408 | 0.97324 | 0.83314 | 3.9417 | 75.95 | -0.2428 | -0.0365 | 0.2063 | 1,357.1249 | 0.14856 | -439.115916 | -439.107309 | -439.106365 | -439.149519 | 31.661 | COC1CNC(=O)C=C1 | COC1C=CC(=O)NC1 | false | CCC1CCC(C)CC1 | O=C1C=CCCN1 | 127.143 | 32.9467 | -0.3126 | 2 | 1 |
55,023 | 3.02286 | 1.01845 | 0.92769 | 3.3132 | 77.83 | -0.2484 | -0.0271 | 0.2213 | 1,363.0304 | 0.156775 | -423.009204 | -422.999891 | -422.998947 | -423.04425 | 33.655 | CC(=O)C1OC1C1CC1 | CC(=O)C1OC1C1CC1 | true | CC(C)C1CC1C1CC1 | C1CC1C1CO1 | 126.155 | 32.066 | 0.7528 | 2 | 0 |
115,649 | 2.6026 | 1.27323 | 1.01223 | 2.918 | 78.99 | -0.2385 | 0.0709 | 0.3095 | 1,262.2604 | 0.181828 | -424.180097 | -424.170937 | -424.169993 | -424.214717 | 33.388 | COC1CCC11COC1 | COC1CCC12COC2 | false | CCC1CCC12CCC2 | C1CC2(C1)COC2 | 128.171 | 33.283 | 0.8118 | 2 | 0 |
122,640 | 3.82626 | 0.74617 | 0.66431 | 2.7 | 76.68 | -0.2431 | 0.0578 | 0.301 | 1,745.3883 | 0.179983 | -461.325895 | -461.315474 | -461.31453 | -461.362982 | 36.012 | CCOCC1OCC1O | CCOCC1OCC1O | true | CCCCC1CCC1C | C1COC1 | 132.159 | 32.2398 | -0.2174 | 3 | 1 |
50,010 | 3.90093 | 1.03722 | 0.95443 | 2.8333 | 74.88 | -0.2559 | -0.0397 | 0.2162 | 1,245.5024 | 0.134791 | -421.826299 | -421.818276 | -421.817331 | -421.859473 | 29.967 | O=CC1OC11CC=CC1 | O=CC1OC12CC=CC2 | false | CCC1CC12CCCC2 | C1=CCC2(C1)CO2 | 124.139 | 32.042 | 0.6729 | 2 | 0 |
21,382 | 5.54143 | 2.21343 | 1.58166 | 2.5751 | 61.23 | -0.2193 | -0.0066 | 0.2127 | 722.6689 | 0.088099 | -377.535303 | -377.529972 | -377.529028 | -377.564535 | 21.066 | N1N=CC2=C1C=CO2 | c1cc2[nH]ncc2o1 | false | C1CC2CCCC2C1 | c1cc2[nH]ncc2o1 | 108.1 | 28.3597 | 1.1559 | 2 | 1 |
74,058 | 2.53533 | 1.39945 | 1.12872 | 4.9149 | 83.58 | -0.2113 | -0.021 | 0.1903 | 1,186.3078 | 0.169558 | -403.20829 | -403.198698 | -403.197754 | -403.242152 | 36.114 | CC1=CC(=O)C(C)(C)N1 | CC1=CC(=O)C(C)(C)N1 | true | CC1CC(C)C(C)(C)C1 | O=C1C=CNC1 | 125.171 | 35.9787 | 0.8411 | 2 | 1 |
45,590 | 2.65216 | 1.64585 | 1.28193 | 3.6774 | 72.18 | -0.2167 | -0.0191 | 0.1976 | 1,021.8151 | 0.149447 | -439.079222 | -439.07178 | -439.070836 | -439.111171 | 29.41 | O=C1CC2OCCNC12 | O=C1CC2OCCNC12 | true | CC1CC2CCCCC12 | O=C1CC2OCCNC12 | 127.143 | 31.1547 | -0.6838 | 3 | 1 |
2,308 | 6.73733 | 1.40222 | 1.27416 | 4.2444 | 65.09 | -0.2898 | 0.0384 | 0.3283 | 942.6876 | 0.136654 | -288.648208 | -288.640648 | -288.639704 | -288.680203 | 27.03 | CC1CC1CC#N | CC1CC1CC#N | true | CCCC1CC1C | C1CC1 | 95.145 | 27.501 | 1.55608 | 1 | 0 |
75,997 | 2.13726 | 1.62715 | 1.05865 | 3.2099 | 67.72 | -0.2664 | -0.009 | 0.2574 | 1,109.4772 | 0.111609 | -453.966435 | -453.957358 | -453.956414 | -454.000796 | 31.322 | CN1C(C#N)C(O)C1=O | CN1C(=O)C(O)C1C#N | false | CCC1C(C)C(C)C1C | O=C1CCN1 | 126.115 | 28.1778 | -1.28852 | 3 | 1 |
12,004 | 3.10255 | 1.98155 | 1.72732 | 1.778 | 73.3 | -0.2542 | 0.0838 | 0.338 | 883.2429 | 0.177401 | -349.011613 | -349.003832 | -349.002888 | -349.042983 | 30.929 | CC1(C)CCC2OC12 | CC1(C)CCC2OC21 | false | CC1(C)CCC2CC21 | C1CC2OC2C1 | 112.172 | 31.676 | 1.5738 | 1 | 0 |
51,547 | 4.65975 | 0.77633 | 0.74304 | 1.7749 | 77 | -0.2474 | -0.0247 | 0.2227 | 1,529.4258 | 0.157409 | -422.991776 | -422.982696 | -422.981751 | -423.027126 | 32.211 | O=CCC1CC11COC1 | O=CCC1CC12COC2 | false | CCCC1CC12CCC2 | C1CC12COC2 | 126.155 | 32.04 | 0.6119 | 2 | 0 |
79,327 | 2.75683 | 1.78689 | 1.60113 | 0.44 | 85.15 | -0.2188 | 0.0268 | 0.2456 | 970.0464 | 0.186501 | -349.978313 | -349.971312 | -349.970368 | -350.009094 | 30.18 | CC1C2C3CC1C=CC23 | CC1C2C=CC3C(C2)C13 | false | CC1C2CCC3C(C2)C13 | C1=CC2C3CC1CC23 | 120.195 | 36.881 | 2.0744 | 0 | 0 |
70,042 | 4.08013 | 1.07376 | 0.94885 | 4.855 | 85.5 | -0.2463 | -0.0403 | 0.206 | 1,254.3575 | 0.148627 | -364.839907 | -364.831852 | -364.830907 | -364.872312 | 31.257 | CC12CC1C=C(C2)C#N | CC12CC(C#N)=CC1C2 | false | CCC1CC2CC2(C)C1 | C1=CC2CC2C1 | 119.167 | 34.527 | 1.86628 | 1 | 0 |
23,856 | 3.42393 | 2.37679 | 1.40292 | 1.4443 | 54.65 | -0.2779 | -0.0913 | 0.1866 | 760.5596 | 0.059784 | -454.663499 | -454.657535 | -454.656591 | -454.693809 | 21.984 | FC1=NON=CC1=N | N=c1cnonc1F | false | CC1CCCCC1C | N=c1cnonc1 | 115.067 | 20.1107 | -0.31183 | 4 | 1 |
116,461 | 2.04509 | 1.58489 | 1.06235 | 2.141 | 82.28 | -0.2354 | 0.0749 | 0.3103 | 1,248.4296 | 0.205887 | -425.432373 | -425.422836 | -425.421892 | -425.46662 | 35.936 | COC1CCCOC1C | COC1CCCOC1C | true | CCC1CCCCC1C | C1CCOCC1 | 130.187 | 35.445 | 1.2003 | 2 | 0 |
75,509 | 2.352 | 1.75376 | 1.11196 | 1.2583 | 85.02 | -0.2309 | 0.0256 | 0.2565 | 1,146.1237 | 0.183895 | -387.092897 | -387.084695 | -387.08375 | -387.125465 | 32.263 | CC1=CCOC2CCC12 | CC1=CCOC2CCC12 | true | CC1CCCC2CCC12 | C1=CC2CCC2OC1 | 124.183 | 36.221 | 1.7415 | 1 | 0 |
17,161 | 4.30745 | 1.94464 | 1.60324 | 2.9719 | 66.49 | -0.2458 | -0.041 | 0.2048 | 801.1334 | 0.118799 | -362.564138 | -362.557673 | -362.556729 | -362.594963 | 24.544 | O=CC12CC3C1CN23 | O=CC12CC3C1CN32 | false | CCC12CC3C1CC32 | C1C2C3CN2C13 | 109.128 | 27.396 | -0.3582 | 2 | 0 |
9,980 | 2.61325 | 1.67317 | 1.11964 | 3.1734 | 67.33 | -0.2539 | -0.027 | 0.2269 | 1,024.1673 | 0.10778 | -374.913153 | -374.904956 | -374.904012 | -374.947596 | 27.889 | N=CN(CC#N)C=N | N#CCN(C=N)C=N | false | CCCC(CC)CC | 110.12 | 29.8864 | 0.02612 | 3 | 2 | |
102,035 | 2.15559 | 1.35388 | 0.89646 | 1.1811 | 75.29 | -0.2521 | -0.0147 | 0.2375 | 1,330.9822 | 0.158548 | -456.418808 | -456.408673 | -456.407729 | -456.454755 | 35.116 | CCN(C=O)C(=O)NC | CCN(C=O)C(=O)NC | true | CCC(C)C(CC)CC | 130.147 | 32.8997 | -0.1959 | 2 | 1 | |
51,978 | 5.40224 | 0.70798 | 0.64371 | 5.8987 | 64.69 | -0.2904 | -0.0619 | 0.2285 | 1,601.8537 | 0.097741 | -473.859659 | -473.8504 | -473.849456 | -473.895504 | 30.664 | O=COCC(=O)CC#N | N#CCC(=O)COC=O | false | CCCCC(C)CCC | 127.099 | 27.253 | -0.35782 | 4 | 0 | |
75,614 | 1.84509 | 1.7716 | 1.16806 | 1.7803 | 71.43 | -0.2437 | -0.0269 | 0.2169 | 1,125.7654 | 0.155405 | -460.170359 | -460.160253 | -460.159309 | -460.204762 | 37.175 | CC1C(=O)C(O)C1(C)O | CC1C(=O)C(O)C1(C)O | true | CC1C(C)C(C)(C)C1C | O=C1CCC1 | 130.143 | 30.8016 | -0.6829 | 3 | 2 |
124,643 | 4.11312 | 0.98174 | 0.86121 | 2.928 | 78.13 | -0.2287 | 0.0296 | 0.2584 | 1,379.3458 | 0.159483 | -419.22633 | -419.2173 | -419.216356 | -419.261238 | 33.134 | CC(C)OC1=CC=NN1 | CC(C)Oc1ccn[nH]1 | false | CC(C)CC1CCCC1 | c1cn[nH]c1 | 126.159 | 34.3517 | 1.1969 | 2 | 1 |
121,976 | 6.20153 | 0.52533 | 0.50304 | 5.9983 | 76.98 | -0.2727 | 0.0285 | 0.3012 | 2,109.7455 | 0.168581 | -440.293194 | -440.282323 | -440.281379 | -440.330359 | 37.551 | OCCCC(O)CC#N | N#CCC(O)CCCO | false | CCCCC(C)CCC | 129.159 | 32.5566 | 0.03348 | 3 | 2 | |
68,717 | 2.36517 | 1.71434 | 1.36309 | 4.5741 | 77.6 | -0.2526 | 0.0057 | 0.2583 | 1,007.7698 | 0.136191 | -380.825347 | -380.817452 | -380.816508 | -380.857569 | 30.404 | CC12CC1(C#N)N1CC21 | CC12CC1(C#N)N1CC12 | false | CCC12CC1(C)C1CC12 | C1C2C1N1CC21 | 120.155 | 31.562 | 0.35658 | 2 | 0 |
100,752 | 2.23925 | 0.94493 | 0.84644 | 2.2293 | 84.76 | -0.2571 | 0.0685 | 0.3256 | 1,558.234 | 0.226 | -426.627092 | -426.615319 | -426.614375 | -426.663869 | 43.35 | CC(O)C(C)C(C)CO | CC(O)C(C)C(C)CO | true | CCC(C)C(C)C(C)C | 132.203 | 37.0946 | 0.6317 | 2 | 2 | |
113,772 | 3.99745 | 0.79718 | 0.73083 | 1.912 | 66.2 | -0.2702 | -0.0457 | 0.2245 | 1,514.7239 | 0.132434 | -496.06713 | -496.057422 | -496.056478 | -496.103085 | 33.693 | OCC1OC1C(O)C=O | O=CC(O)C1OC1CO | false | CCC(C)C1CC1CC | C1CO1 | 132.115 | 27.8176 | -1.6941 | 4 | 2 |
10,805 | 4.88245 | 1.49657 | 1.17022 | 4.5181 | 67.8 | -0.2555 | 0.0083 | 0.2638 | 998.3994 | 0.130348 | -383.790371 | -383.782539 | -383.781594 | -383.824766 | 27.745 | CC1=CCC(=O)OC1 | CC1=CCC(=O)OC1 | true | CC1CCC(C)CC1 | O=C1CC=CCO1 | 112.128 | 29.333 | 0.8796 | 2 | 0 |
69,306 | 2.45703 | 1.50997 | 1.28027 | 3.0886 | 72.86 | -0.2263 | -0.0214 | 0.2048 | 1,080.4024 | 0.144363 | -439.056601 | -439.046975 | -439.046031 | -439.090783 | 35.041 | CC12NC1C(C)(O)C2=O | CC1(O)C(=O)C2(C)NC12 | false | CC1C(C)(C)C2CC12C | O=C1CC2NC12 | 127.143 | 30.9595 | -0.9494 | 3 | 2 |
96,296 | 2.2478 | 1.70492 | 1.02734 | 4.1238 | 69.2 | -0.252 | 0.0348 | 0.2868 | 1,145.1731 | 0.148898 | -476.270155 | -476.261847 | -476.260903 | -476.303204 | 31.277 | CC1OCCNC(=O)O1 | CC1OCCNC(=O)O1 | true | CC1CCCCC(C)C1 | O=C1NCCOCO1 | 131.131 | 29.8977 | 0.0888 | 3 | 1 |
26,736 | 3.29891 | 1.29715 | 0.93651 | 2.0107 | 71.52 | -0.2148 | -0.0506 | 0.1642 | 1,166.635 | 0.112881 | -454.007717 | -453.999453 | -453.998508 | -454.040553 | 29.95 | CC1=C(O)N=CN1C=O | Cc1c(O)ncn1C=O | false | CCC1CCC(C)C1C | c1c[nH]cn1 | 126.115 | 30.7773 | -0.06458 | 4 | 1 |
80,607 | 3.07129 | 1.47556 | 1.26783 | 1.7274 | 64.44 | -0.2528 | -0.0228 | 0.23 | 992.2375 | 0.125902 | -474.996617 | -474.989313 | -474.988368 | -475.028263 | 28.897 | OC1C2NC(C1O)C2=O | O=C1C2NC1C(O)C2O | false | CC1C(C)C2CC1C2C | O=C1C2CCC1N2 | 129.115 | 27.7323 | -2.3687 | 4 | 3 |
93,975 | 4.17056 | 0.93452 | 0.79131 | 3.5226 | 87.97 | -0.2455 | -0.0472 | 0.1982 | 1,462.9462 | 0.183129 | -387.138325 | -387.129478 | -387.128534 | -387.17182 | 33.738 | CC1CCC(C=O)=CC1 | CC1CC=C(C=O)CC1 | false | CCC1CCC(C)CC1 | C1=CCCCC1 | 124.183 | 37.162 | 1.9317 | 1 | 0 |
39,830 | 2.82044 | 1.77277 | 1.38754 | 1.8926 | 78 | -0.2281 | 0.0649 | 0.2929 | 982.2129 | 0.16192 | -381.995414 | -381.988389 | -381.987445 | -382.026582 | 29.282 | C1C2C1C1(CN1)C1CN21 | C1C2C1C1(CN1)C1CN21 | true | C1C2C3CC3C3(CC3)C12 | C1C2C1C1(CN1)C1CN21 | 122.171 | 33.1227 | -0.5853 | 2 | 1 |
35,501 | 3.20158 | 1.48413 | 1.24645 | 4.873 | 68.49 | -0.2654 | -0.0029 | 0.2625 | 990.2092 | 0.115032 | -416.820879 | -416.81387 | -416.812926 | -416.853052 | 26.249 | N#CC1CC2OC=NC12 | N#CC1CC2OC=NC12 | true | CCC1CC2CCCC12 | C1=NC2CCC2O1 | 122.127 | 30.873 | 0.32558 | 3 | 0 |
43,170 | 2.19403 | 1.80584 | 1.72657 | 1.9484 | 73.94 | -0.2342 | -0.0132 | 0.221 | 947.4017 | 0.162713 | -423.060467 | -423.053279 | -423.052335 | -423.09196 | 28.776 | O=C1C2CCC1COC2 | O=C1C2CCC1COC2 | true | CC1C2CCCC1CC2 | O=C1C2CCC1COC2 | 126.155 | 32.04 | 0.6119 | 2 | 0 |
129,671 | 3.3191 | 1.41476 | 1.05931 | 3.7881 | 65.65 | -0.2252 | -0.0203 | 0.2048 | 1,061.1676 | 0.100676 | -469.960938 | -469.953269 | -469.952325 | -469.99331 | 28.523 | NC1=C(N=NO1)C1CO1 | Nc1onnc1C1CO1 | false | CC1CCCC1C1CC1 | c1onnc1C1CO1 | 127.103 | 27.4034 | -0.2769 | 5 | 1 |
64,880 | 4.21833 | 0.82687 | 0.77943 | 0.3037 | 77.77 | -0.2501 | -0.0451 | 0.205 | 1,466.641 | 0.156364 | -423.038066 | -423.0286 | -423.027656 | -423.073151 | 33.986 | CC1(CC(C1)C=O)C=O | CC1(C=O)CC(C=O)C1 | false | CCC1CC(C)(CC)C1 | C1CCC1 | 126.155 | 32.959 | 0.8005 | 2 | 0 |
112,004 | 2.78692 | 1.31043 | 1.15121 | 1.9063 | 75.58 | -0.2273 | -0.0001 | 0.2272 | 1,133.1086 | 0.159743 | -423.005242 | -422.996781 | -422.995837 | -423.038168 | 32.799 | OCC1C=CC2C(O)C12 | OCC1C=CC2C(O)C12 | true | CCC1CCC2C(C)C12 | C1=CC2CC2C1 | 126.155 | 32.7026 | -0.2284 | 2 | 2 |
61,712 | 2.5698 | 1.17187 | 1.00849 | 3.0016 | 68.91 | -0.2623 | -0.0729 | 0.1894 | 1,215.4612 | 0.119439 | -475.026361 | -475.016504 | -475.01556 | -475.061628 | 33.774 | CC(OC=N)(C=O)C=O | CC(C=O)(C=O)OC=N | false | CCCC(C)(CC)CC | 129.115 | 30.4017 | -0.23343 | 4 | 1 | |
119,947 | 2.34255 | 1.31137 | 1.10036 | 3.6108 | 77.49 | -0.2361 | -0.0487 | 0.1873 | 1,206.1289 | 0.169074 | -440.252682 | -440.242893 | -440.241949 | -440.287542 | 35.441 | CC1C(C=O)N1CCO | CC1C(C=O)N1CCO | true | CCCC1C(C)C1CC | C1CN1 | 129.159 | 33.1058 | -0.7497 | 3 | 1 |
8,902 | 3.67697 | 1.16366 | 1.06154 | 2.2396 | 69.66 | -0.256 | 0.0459 | 0.3019 | 1,162.9916 | 0.150937 | -384.897766 | -384.888216 | -384.887271 | -384.932007 | 34.753 | CC(C#C)C(O)CO | C#CC(C)C(O)CO | false | CCC(C)C(C)CC | 114.144 | 31.0896 | -0.3911 | 2 | 2 | |
101,847 | 3.35236 | 0.7102 | 0.63934 | 1.1733 | 87.42 | -0.2254 | 0.0851 | 0.3105 | 1,863.5585 | 0.215244 | -405.509786 | -405.498901 | -405.497957 | -405.547004 | 38.805 | COC(C)CCN1CC1 | COC(C)CCN1CC1 | true | CCC(C)CCC1CC1 | C1CN1 | 129.203 | 37.528 | 0.727 | 2 | 0 |
109,312 | 2.20972 | 1.5715 | 1.07729 | 1.611 | 86.12 | -0.2055 | 0.0202 | 0.2257 | 1,208.7979 | 0.181953 | -387.0855 | -387.076485 | -387.075541 | -387.119462 | 34.227 | CCC1=CCOC11CC1 | CCC1=CCOC12CC2 | false | CCC1CCCC12CC2 | C1=CC2(CC2)OC1 | 124.183 | 36.291 | 1.8856 | 1 | 0 |
32,514 | 2.58873 | 1.29783 | 0.87041 | 3.8074 | 74.78 | -0.2099 | -0.0467 | 0.1633 | 1,271.3822 | 0.124386 | -437.911532 | -437.903049 | -437.902105 | -437.944937 | 30.64 | CNC1=COC=C1C=O | CNc1cocc1C=O | false | CCC1CCCC1CC | c1ccoc1 | 125.127 | 33.6422 | 1.1338 | 3 | 1 |
20,849 | 3.1907 | 1.86569 | 1.28449 | 0.5121 | 66.71 | -0.2082 | 0.0274 | 0.2357 | 949.0077 | 0.131322 | -379.942111 | -379.934024 | -379.93308 | -379.975026 | 29.273 | CCC1=NNC=C1O | CCc1n[nH]cc1O | false | CCC1CCCC1C | c1cn[nH]c1 | 112.132 | 29.6305 | 0.6777 | 2 | 2 |
103,307 | 2.54161 | 1.39503 | 1.34173 | 1.5139 | 79.04 | -0.2289 | 0.0826 | 0.3115 | 1,125.0476 | 0.179431 | -424.158654 | -424.149071 | -424.148127 | -424.192675 | 36.194 | COC1(C)C2CC1(C)O2 | COC1(C)C2CC1(C)O2 | true | CCC1(C)C2CC1(C)C2 | C1C2CC1O2 | 128.171 | 33.309 | 0.9527 | 2 | 0 |
749 | 9.28884 | 3.90083 | 2.79631 | 0.4905 | 47.91 | -0.2587 | -0.0011 | 0.2577 | 460.0451 | 0.087299 | -281.476967 | -281.471735 | -281.470791 | -281.506215 | 17.47 | CN1N=CC=N1 | Cn1nccn1 | false | CC1CCCC1 | c1cn[nH]n1 | 83.094 | 21.003 | -0.1849 | 3 | 0 |
92,695 | 2.50047 | 1.55777 | 1.16029 | 1.0676 | 71.26 | -0.2344 | -0.0644 | 0.17 | 1,074.2573 | 0.136656 | -455.179202 | -455.170673 | -455.169728 | -455.21223 | 32.499 | NC1=NCC(O)CC1=O | NC1=NCC(O)CC1=O | true | CC1CCC(C)C(C)C1 | O=C1C=NCCC1 | 128.131 | 32.1202 | -1.3227 | 4 | 2 |
110,415 | 4.56297 | 1.0632 | 0.97874 | 1.7294 | 86.53 | -0.2189 | 0.083 | 0.3019 | 1,322.3266 | 0.194264 | -367.147988 | -367.139264 | -367.13832 | -367.181034 | 34.118 | CCC1C2C3N1CC23C | CCC1C2C3N1CC23C | true | CCC1C2CC3(C)C1C23 | C1C2C3CN1C23 | 123.199 | 36.17 | 1.0989 | 1 | 0 |
124,496 | 2.58427 | 1.2744 | 1.0483 | 4.8076 | 75.66 | -0.2221 | -0.0144 | 0.2077 | 1,216.6472 | 0.14621 | -435.259493 | -435.250128 | -435.249184 | -435.294198 | 34.352 | CC(C)C1=C(N)ON=N1 | CC(C)c1nnoc1N | false | CC(C)C1CCCC1C | c1conn1 | 127.147 | 32.7994 | 0.7752 | 4 | 1 |
129,773 | 3.12231 | 1.56614 | 1.07038 | 3.0443 | 79.56 | -0.1867 | 0.036 | 0.2226 | 1,107.5165 | 0.152027 | -398.156385 | -398.148632 | -398.147688 | -398.188714 | 29.506 | NC1=C2CCCN2N=C1 | Nc1cnn2c1CCC2 | false | CC1CCC2CCCC12 | c1cc2n(n1)CCC2 | 123.159 | 34.9604 | 0.4115 | 3 | 1 |
106,473 | 2.5806 | 1.6335 | 1.26289 | 4.1302 | 74.41 | -0.2592 | 0.0138 | 0.2731 | 1,060.8583 | 0.160338 | -423.053736 | -423.045834 | -423.044889 | -423.086129 | 30.876 | CCC12CC(C1)OC2=O | CCC12CC(C1)OC2=O | true | CCC12CC(CC1C)C2 | O=C1OC2CC1C2 | 126.155 | 31.838 | 1.102 | 2 | 0 |
24,716 | 4.09965 | 1.50395 | 1.29119 | 4.1318 | 78.13 | -0.2147 | 0.0352 | 0.2499 | 986.8103 | 0.139902 | -380.855928 | -380.849378 | -380.848434 | -380.887099 | 26.007 | C1CC2C1N1C=NC=C21 | c1ncn2c1C1CCC12 | false | C1CC2C(C1)C1CCC21 | c1ncn2c1C1CCC12 | 120.155 | 33.239 | 1.3152 | 2 | 0 |
123,880 | 5.13808 | 1.08439 | 0.92366 | 1.7415 | 75.59 | -0.2012 | 0.0083 | 0.2095 | 1,232.5898 | 0.139481 | -414.168377 | -414.160806 | -414.159862 | -414.201127 | 27.847 | C1CN(C1)C1=NNN=C1 | c1n[nH]nc1N1CCC1 | false | C1CCC(C2CCC2)C1 | c1n[nH]nc1N1CCC1 | 124.147 | 33.2127 | 0.0148 | 3 | 1 |
131,645 | 4.02423 | 1.18827 | 0.9509 | 5.552 | 72.39 | -0.248 | 0.0004 | 0.2484 | 1,196.5716 | 0.126085 | -434.020697 | -434.012875 | -434.011931 | -434.054574 | 28.133 | OCC1=C2CCN2N=N1 | OCc1nnn2c1CC2 | false | CCC1CCC2CCC12 | c1nnn2c1CC2 | 125.131 | 29.6488 | -0.6735 | 4 | 1 |
22,897 | 2.3192 | 1.59254 | 1.06741 | 4.1723 | 69.69 | -0.2563 | -0.0588 | 0.1975 | 1,116.9634 | 0.123942 | -475.018995 | -475.010576 | -475.009632 | -475.052445 | 30.754 | CC1COC(=O)C1=NO | CC1COC(=O)C1=NO | true | CCC1C(C)CCC1C | N=C1CCOC1=O | 129.115 | 29.3445 | 0.0095 | 4 | 1 |
37,788 | 2.49635 | 2.22342 | 1.70771 | 2.2236 | 74.08 | -0.2339 | 0.0242 | 0.2581 | 869.091 | 0.152418 | -401.954968 | -401.948634 | -401.94769 | -401.985409 | 26.507 | C1C2C3CC1N=COC23 | C1=NC2CC3C(C2)C3O1 | false | C1CC2CC3C(C1)C3C2 | C1=NC2CC3C(C2)C3O1 | 123.155 | 33.367 | 0.8219 | 2 | 0 |
4,702 | 6.8747 | 1.34189 | 1.12274 | 1.7961 | 67.71 | -0.204 | -0.0033 | 0.2007 | 966.2839 | 0.084717 | -377.535726 | -377.528833 | -377.527889 | -377.566584 | 26.053 | OC1=NC=C(N1)C#C | C#Cc1cnc(O)[nH]1 | false | CCC1CCC(C)C1 | c1c[nH]cn1 | 108.1 | 28.1875 | 0.0966 | 2 | 2 |
43,084 | 2.6785 | 2.06287 | 1.73914 | 3.4246 | 66.44 | -0.223 | -0.0257 | 0.1973 | 837.6939 | 0.127763 | -437.876399 | -437.870345 | -437.869401 | -437.906683 | 25.288 | O=C1C2NC3CC1OC23 | O=C1C2CC3NC1C3O2 | false | CC1C2CC3CC1C3C2 | O=C1C2CC3NC1C3O2 | 125.127 | 28.9967 | -0.933 | 3 | 1 |
18,366 | 3.22748 | 2.10392 | 1.55147 | 1.3647 | 73.95 | -0.2463 | 0.0788 | 0.3251 | 898.257 | 0.178954 | -349.007216 | -348.999788 | -348.998844 | -349.039025 | 28.874 | CC1OCC2CCC12 | CC1OCC2CCC21 | false | CC1CCC2CCC12 | C1CC2COCC12 | 112.172 | 31.628 | 1.4313 | 1 | 0 |
34,687 | 4.53303 | 1.10194 | 1.09439 | 4.188 | 77.48 | -0.2364 | 0.021 | 0.2574 | 1,138.588 | 0.137965 | -380.809138 | -380.802066 | -380.801122 | -380.840637 | 27.999 | N#CC1C2C1N1CCC21 | N#CC1C2C3CCN3C12 | false | CCC1C2C3CCC3C12 | C1CN2C1C1CC12 | 120.155 | 31.492 | 0.21248 | 2 | 0 |
56,395 | 3.35253 | 0.72542 | 0.6186 | 5.1432 | 74.29 | -0.2685 | -0.0449 | 0.2236 | 1,698.2095 | 0.098591 | -436.631236 | -436.621554 | -436.62061 | -436.667762 | 33.415 | [NH3+]C(C#C)C#CC([O-])=O | C#CC([NH3+])C#CC(=O)[O-] | false | CCC(C)CCC(C)C | 123.111 | 28.2921 | -3.0166 | 2 | 1 | |
24,612 | 4.99689 | 1.08986 | 0.92407 | 2.7559 | 79.89 | -0.1746 | 0.0407 | 0.2153 | 1,251.627 | 0.150739 | -398.142529 | -398.134775 | -398.133831 | -398.175339 | 29.248 | C1CN(C1)C1=CNC=N1 | c1nc(N2CCC2)c[nH]1 | false | C1CCC(C2CCC2)C1 | c1nc(N2CCC2)c[nH]1 | 123.159 | 35.4177 | 0.6198 | 2 | 1 |
6,759 | 6.24414 | 0.64204 | 0.61244 | 1.8286 | 81.57 | -0.2475 | 0.0424 | 0.2899 | 1,891.6453 | 0.174466 | -348.985492 | -348.975108 | -348.974164 | -349.022366 | 35.964 | CCCC#CC(C)O | CCCC#CC(C)O | true | CCCCCC(C)C | 112.172 | 34.3648 | 1.1707 | 1 | 1 | |
19,662 | 4.27 | 2.03047 | 1.91892 | 1.3002 | 70.57 | -0.2558 | 0.0769 | 0.3327 | 775.1655 | 0.156961 | -347.770125 | -347.764041 | -347.763097 | -347.799877 | 25.766 | OC1C2CC3CC2C13 | OC1C2CC3CC2C31 | false | CC1C2CC3CC2C31 | C1C2CC3C1CC23 | 110.156 | 29.2008 | 0.6331 | 1 | 1 |
69,409 | 3.26257 | 1.19527 | 1.13455 | 3.7968 | 77.65 | -0.2529 | -0.0112 | 0.2417 | 1,141.9964 | 0.136909 | -380.869881 | -380.861961 | -380.861017 | -380.90227 | 30.483 | CC12NC1C(C=C2)C#N | CC12C=CC(C#N)C1N2 | false | CCC1CCC2(C)CC12 | C1=CC2NC2C1 | 120.155 | 33.5717 | 0.42648 | 2 | 1 |
78,943 | 2.65212 | 1.96855 | 1.5062 | 0.9779 | 81.56 | -0.2144 | 0.087 | 0.3014 | 964.7512 | 0.171578 | -365.929028 | -365.9215 | -365.920556 | -365.960468 | 30.782 | CN1C2C3C4C2C1C34C | CN1C2C3C4C2C4(C)C31 | false | CC1C2C3C1C1(C)C2C31 | N1C2C3C1C1C2C31 | 121.183 | 33.916 | 0.5647 | 1 | 0 |
124,814 | 2.64412 | 1.40734 | 1.01029 | 2.9253 | 63.05 | -0.2752 | -0.0427 | 0.2326 | 1,134.9587 | 0.111244 | -491.040174 | -491.031653 | -491.030709 | -491.073773 | 30.93 | CC(O)C1=NON=C1O | CC(O)c1nonc1O | false | CC(C)C1CCCC1C | c1cnon1 | 130.103 | 26.5966 | -0.1715 | 5 | 2 |
34,550 | 4.19762 | 1.2878 | 1.17621 | 4.9283 | 80.23 | -0.2456 | -0.0436 | 0.2021 | 1,048.8893 | 0.127084 | -363.603382 | -363.596811 | -363.595867 | -363.634337 | 26.643 | N#CC1=CC2CC3C2C13 | N#CC1=CC2CC3C1C23 | false | CCC1CC2CC3C1C23 | C1=CC2C3CC1C23 | 117.151 | 32.273 | 1.33208 | 1 | 0 |
118,128 | 2.56793 | 0.98412 | 0.84166 | 1.2901 | 86.69 | -0.2432 | 0.0731 | 0.3162 | 1,530.172 | 0.2152 | -405.519947 | -405.508819 | -405.507875 | -405.557107 | 39.767 | CCOC(C)C1NC1C | CCOC(C)C1NC1C | true | CCCC(C)C1CC1C | C1CN1 | 129.203 | 37.4737 | 0.7717 | 2 | 1 |
60,901 | 3.23582 | 1.17033 | 1.00004 | 3.3206 | 78.8 | -0.2378 | -0.0221 | 0.2156 | 1,242.6079 | 0.169746 | -403.114272 | -403.105208 | -403.104263 | -403.1486 | 33.45 | CC(C=O)C12CN1CC2 | CC(C=O)C12CCN1C2 | false | CCC(C)C12CCC1C2 | C1CN2CC12 | 125.171 | 34.149 | 0.2795 | 2 | 0 |
115,131 | 2.46048 | 1.46131 | 1.10779 | 3.8681 | 69.78 | -0.2271 | -0.0917 | 0.1354 | 1,128.1034 | 0.134574 | -458.984024 | -458.975258 | -458.974314 | -459.017992 | 31.462 | COC1CCC(=O)C1=O | COC1CCC(=O)C1=O | true | CCC1CCC(C)C1C | O=C1CCCC1=O | 128.127 | 30.045 | -0.0666 | 3 | 0 |
33,347 | 6.24072 | 0.67977 | 0.63815 | 1.2985 | 97.05 | -0.2384 | -0.0089 | 0.2295 | 1,708.9235 | 0.135524 | -347.514902 | -347.506323 | -347.505379 | -347.548758 | 32.102 | C#CC#CC1CC=CC1 | C#CC#CC1CC=CC1 | true | CCCCC1CCCC1 | C1=CCCC1 | 116.163 | 38.473 | 1.5892 | 0 | 0 |
125,102 | 3.31047 | 1.1781 | 0.90506 | 1.1095 | 65.53 | -0.2613 | -0.0317 | 0.2296 | 1,201.2604 | 0.100303 | -470.018163 | -470.009823 | -470.008879 | -470.052394 | 28.516 | CC1=C(NN=N1)OC=O | Cc1nn[nH]c1OC=O | false | CCCC1CCCC1C | c1c[nH]nn1 | 127.103 | 27.8117 | -0.35168 | 4 | 1 |
40,535 | 4.46731 | 1.03249 | 0.96412 | 1.3306 | 86.56 | -0.2114 | 0.0211 | 0.2325 | 1,289.3016 | 0.173331 | -365.983533 | -365.975786 | -365.974842 | -366.016101 | 30.807 | C1NC1C1=CC2CC2C1 | C1=C(C2CN2)CC2CC12 | false | C1CC1C1CC2CC2C1 | C1=C(C2CN2)CC2CC12 | 121.183 | 36.0877 | 0.9244 | 1 | 1 |
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