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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
29,572 | 2.81061 | 1.45006 | 1.00976 | 2.0545 | 83.28 | -0.1831 | 0.0543 | 0.2374 | 1,187.6731 | 0.160351 | -382.074882 | -382.066253 | -382.065309 | -382.108237 | 32.661 | CC1=CNC=C1N1CC1 | Cc1c[nH]cc1N1CC1 | false | CC1CCCC1C1CC1 | c1cc(N2CC2)c[nH]1 | 122.171 | 37.7427 | 1.14312 | 1 | 1 |
52,509 | 4.53088 | 0.82486 | 0.70087 | 5.874 | 73.13 | -0.2871 | -0.134 | 0.1531 | 1,504.9872 | 0.073738 | -435.480376 | -435.470755 | -435.469811 | -435.517712 | 30.679 | CC#CC(=O)C(=O)C#N | CC#CC(=O)C(=O)C#N | true | CCCC(C)C(C)CC | 121.095 | 29.077 | -0.32852 | 3 | 0 | |
128,953 | 7.87484 | 0.82739 | 0.75226 | 2.2323 | 61.36 | -0.2869 | -0.0271 | 0.2598 | 1,362.9516 | 0.077935 | -468.795118 | -468.787624 | -468.786679 | -468.82855 | 25.418 | N#CCOC1=NC=NO1 | N#CCOc1ncno1 | false | CCCCC1CCCC1 | c1ncon1 | 125.087 | 25.406 | -0.02802 | 5 | 0 |
54,259 | 2.38637 | 1.41753 | 1.33072 | 2.0035 | 70.76 | -0.2375 | -0.0181 | 0.2195 | 1,093.3558 | 0.157039 | -460.185509 | -460.176071 | -460.175126 | -460.220671 | 33.839 | CC(=O)C1(C)COCO1 | CC(=O)C1(C)COCO1 | true | CC(C)C1(C)CCCC1 | C1COCO1 | 130.143 | 30.99 | 0.3384 | 3 | 0 |
10,992 | 2.62946 | 2.29837 | 1.84558 | 1.6763 | 73.82 | -0.2385 | 0.0857 | 0.3242 | 864.9729 | 0.177759 | -349.001002 | -348.99337 | -348.992426 | -349.032234 | 30.474 | CC1C2CCC1(C)O2 | CC1C2CCC1(C)O2 | true | CC1C2CCC1(C)C2 | C1CC2CC1O2 | 112.172 | 31.676 | 1.5738 | 1 | 0 |
70,331 | 2.20935 | 2.06565 | 1.375 | 2.1092 | 73.91 | -0.2258 | 0.0683 | 0.294 | 993.7624 | 0.158381 | -422.986708 | -422.978585 | -422.977641 | -423.018635 | 32.895 | CC12CC1OC1CC21O | CC12CC1OC1CC12O | false | CC12CC1CC1CC12C | C1C2OC3CC3C12 | 126.155 | 30.9518 | 0.2986 | 2 | 1 |
2,971 | 4.34029 | 2.09297 | 1.50807 | 1.258 | 66.96 | -0.2381 | 0.0464 | 0.2845 | 823.2257 | 0.134931 | -288.572051 | -288.564392 | -288.563448 | -288.603615 | 28.178 | CC(C#C)N1CC1 | C#CC(C)N1CC1 | false | CCC(C)C1CC1 | C1CN1 | 95.145 | 29.868 | 0.3237 | 1 | 0 |
78,311 | 2.98809 | 1.43913 | 1.19851 | 2.5805 | 74.53 | -0.2413 | 0.0747 | 0.316 | 1,075.1171 | 0.160256 | -422.975168 | -422.967634 | -422.96669 | -423.006519 | 31.642 | OC1C2C1C1(O)CC2C1 | OC1C2C3CC(O)(C3)C12 | false | CC1C2C3CC(C)(C3)C12 | C1C2CC1C1CC21 | 126.155 | 30.6606 | -0.252 | 2 | 2 |
95,813 | 2.15485 | 1.38398 | 1.13981 | 0.1859 | 94.47 | -0.2349 | 0.0301 | 0.265 | 1,275.51 | 0.231026 | -352.376162 | -352.36673 | -352.365786 | -352.410007 | 37.247 | CC1CCCC(C)C=C1 | CC1C=CC(C)CCC1 | false | CC1CCCC(C)CC1 | C1=CCCCCC1 | 124.227 | 41.319 | 2.9987 | 0 | 0 |
85,636 | 3.40464 | 1.07636 | 0.90819 | 0.5766 | 80.53 | -0.2381 | -0.0307 | 0.2074 | 1,273.0113 | 0.135056 | -421.803401 | -421.794602 | -421.793658 | -421.837047 | 33.208 | OC1CC(=CC1O)C#C | C#CC1=CC(O)C(O)C1 | false | CCC1CC(C)C(C)C1 | C1=CCCC1 | 124.139 | 33.5466 | -0.3285 | 2 | 2 |
89,467 | 2.21069 | 1.56125 | 1.40206 | 2.276 | 77.96 | -0.2372 | 0.0641 | 0.3013 | 1,091.8833 | 0.180432 | -424.204892 | -424.195432 | -424.194488 | -424.23867 | 36.052 | CC1CC2(O)COC12C | CC1CC2(O)COC12C | true | CC1CC2(C)CCC12C | C1CC2OCC12 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
106,250 | 2.4571 | 1.3486 | 1.08499 | 3.0513 | 81.62 | -0.2539 | 0.023 | 0.2769 | 1,223.6338 | 0.169747 | -403.136137 | -403.126897 | -403.125953 | -403.170171 | 34.54 | CCC12OC(=N)C1C2C | CCC12OC(=N)C1C2C | true | CCC12CC(C)C1C2C | N=C1OC2CC12 | 125.171 | 34.4877 | 1.40857 | 2 | 1 |
23,579 | 2.8967 | 1.55074 | 1.24088 | 0.9927 | 75.68 | -0.2147 | 0.02 | 0.2347 | 1,030.6849 | 0.135344 | -417.883223 | -417.875413 | -417.874469 | -417.915338 | 30.502 | CN1C2C3C2C(=NO)C13 | CN1C2C(=NO)C3C2C31 | false | CCC1C2C(C)C3C1C23 | N=C1C2NC3C1C23 | 124.143 | 31.5405 | -0.2412 | 3 | 1 |
77,986 | 2.83835 | 1.30963 | 1.06187 | 1.8072 | 84.67 | -0.2276 | 0.0208 | 0.2484 | 1,201.6541 | 0.156861 | -385.820272 | -385.811155 | -385.810211 | -385.853562 | 34.938 | CC1C2C(C)OC12C#C | C#CC12OC(C)C1C2C | false | CCC12CC(C)C1C2C | C1OC2CC12 | 122.167 | 34.765 | 1.043 | 1 | 0 |
93,352 | 2.32531 | 1.72652 | 1.12047 | 3.601 | 61.22 | -0.277 | -0.0529 | 0.2241 | 1,038.3475 | 0.112335 | -494.947614 | -494.939747 | -494.938803 | -494.980468 | 28.691 | OC1COC(=O)C1C=O | O=CC1C(=O)OCC1O | false | CCC1C(C)CCC1C | O=C1CCCO1 | 130.099 | 26.5198 | -1.2808 | 4 | 1 |
119,891 | 4.20322 | 0.84712 | 0.72921 | 1.4257 | 82.49 | -0.2339 | 0.0282 | 0.2621 | 1,587.9728 | 0.182501 | -424.21866 | -424.209345 | -424.208401 | -424.253447 | 33.759 | COCC1=CCCOC1 | COCC1=CCCOC1 | true | CCCC1CCCCC1 | C1=CCOCC1 | 128.171 | 35.395 | 0.9795 | 2 | 0 |
93,979 | 4.25104 | 0.93804 | 0.79358 | 3.6614 | 80.58 | -0.2493 | -0.0517 | 0.1976 | 1,400.4366 | 0.159642 | -423.062105 | -423.05352 | -423.052575 | -423.095375 | 32.536 | OC1CCC(C=O)=CC1 | O=CC1=CCC(O)CC1 | false | CCC1CCC(C)CC1 | C1=CCCCC1 | 126.155 | 34.0048 | 0.6565 | 2 | 1 |
27,344 | 1.99826 | 1.84238 | 0.97011 | 4.1974 | 81.31 | -0.2274 | -0.021 | 0.2064 | 1,199.0198 | 0.136024 | -418.062127 | -418.053575 | -418.052631 | -418.095392 | 31.483 | CC1=CC(=N)N=C(C)O1 | Cc1cc(=N)nc(C)o1 | false | CC1CC(C)CC(C)C1 | N=c1ccocn1 | 124.143 | 31.8317 | 0.77091 | 3 | 1 |
43,998 | 3.64959 | 1.47916 | 1.4029 | 1.7277 | 68.68 | -0.2453 | 0.0137 | 0.2589 | 953.2308 | 0.125124 | -437.833969 | -437.827116 | -437.826172 | -437.865215 | 27.58 | N=C1CC23CC2(CO3)O1 | N=C1CC23CC2(CO3)O1 | true | CC1CC23CCC2(C1)C3 | N=C1CC23CC2(CO3)O1 | 125.127 | 29.4597 | 0.29547 | 3 | 1 |
68,006 | 3.12098 | 1.70991 | 1.30448 | 4.1284 | 67.47 | -0.2426 | -0.0135 | 0.2291 | 948.0781 | 0.124869 | -437.853075 | -437.846046 | -437.845101 | -437.884322 | 28.3 | OC12CC(=O)N3CC1C23 | O=C1CC2(O)C3CN1C32 | false | CC1CC2(C)C3CC1C32 | O=C1CC2C3CN1C23 | 125.127 | 28.5578 | -1.0382 | 2 | 1 |
116,065 | 2.45954 | 1.27591 | 0.88921 | 3.1942 | 84.37 | -0.2526 | 0.0246 | 0.2772 | 1,366.197 | 0.195519 | -404.385591 | -404.37644 | -404.375496 | -404.419768 | 34.676 | CCC1CCCC(=N)O1 | CCC1CCCC(=N)O1 | true | CCC1CCCC(C)C1 | N=C1CCCCO1 | 127.187 | 36.7417 | 1.94277 | 2 | 1 |
36,610 | 5.28983 | 0.74162 | 0.70983 | 1.1441 | 81.7 | -0.2342 | 0.0524 | 0.2866 | 1,589.0614 | 0.157605 | -385.809734 | -385.800811 | -385.799867 | -385.844086 | 33.358 | C#CCCC12CC1OC2 | C#CCCC12COC1C2 | false | CCCCC12CCC1C2 | C1OC2CC12 | 122.167 | 34.857 | 1.1887 | 1 | 0 |
24,619 | 4.78195 | 1.00117 | 0.95288 | 2.0676 | 86.05 | -0.1999 | 0.0459 | 0.2458 | 1,308.2609 | 0.173718 | -366.036087 | -366.028267 | -366.027323 | -366.069139 | 30.608 | C1CC(C1)N1C=CC=C1 | c1ccn(C2CCC2)c1 | false | C1CCC(C2CCC2)C1 | c1ccn(C2CCC2)c1 | 121.183 | 37.32 | 2.2131 | 1 | 0 |
62,502 | 1.8753 | 1.58459 | 1.12315 | 6.3995 | 78.4 | -0.3028 | -0.0086 | 0.2942 | 1,153.2473 | 0.13461 | -380.89655 | -380.887204 | -380.88626 | -380.930495 | 33.791 | CC1(C)C(C#N)C1C#N | CC1(C)C(C#N)C1C#N | true | CCC1C(CC)C1(C)C | C1CC1 | 120.155 | 31.987 | 1.30576 | 2 | 0 |
74,023 | 2.83196 | 1.57348 | 1.08216 | 4.0166 | 81.09 | -0.2381 | -0.0206 | 0.2174 | 1,113.1124 | 0.148915 | -401.97963 | -401.971556 | -401.970612 | -402.012336 | 30.758 | CC1=C2CCC2NC1=O | CC1=C2CCC2NC1=O | true | CC1CC2CCC2C1C | O=C1C=C2CCC2N1 | 123.155 | 33.8647 | 0.5951 | 1 | 1 |
38,149 | 3.02517 | 1.85955 | 1.33005 | 1.0231 | 71.68 | -0.2516 | -0.0106 | 0.241 | 949.438 | 0.137975 | -421.810996 | -421.804252 | -421.803308 | -421.842112 | 27.106 | C1CC23OC2C=CC3O1 | C1=CC2OC23CCOC13 | false | C1CC2CCC3CC23C1 | C1=CC2OC23CCOC13 | 124.139 | 31.101 | 0.4827 | 2 | 0 |
32,410 | 3.0249 | 1.29033 | 0.94107 | 3.3206 | 76.72 | -0.1863 | 0.0276 | 0.2139 | 1,243.4001 | 0.148571 | -439.11385 | -439.105012 | -439.104068 | -439.147306 | 33.008 | CC1=C([O-])C(C[NH3+])=CO1 | Cc1occ(C[NH3+])c1[O-] | false | CCC1CCC(C)C1C | c1ccoc1 | 127.143 | 29.4831 | -0.59648 | 2 | 1 |
47,242 | 2.10106 | 1.75481 | 1.26341 | 2.6477 | 83.71 | -0.2296 | -0.023 | 0.2066 | 1,075.8687 | 0.160705 | -385.917531 | -385.909461 | -385.908517 | -385.950215 | 31.274 | O=C1CCC=CC=CC1 | O=C1CC=CC=CCC1 | false | CC1CCCCCCC1 | O=C1CC=CC=CCC1 | 122.167 | 37.138 | 1.8518 | 1 | 0 |
31,796 | 4.85231 | 1.00594 | 0.84191 | 1.3425 | 79.25 | -0.2376 | -0.0418 | 0.1958 | 1,345.5989 | 0.136294 | -418.057359 | -418.048584 | -418.047639 | -418.091955 | 31.056 | CC1=CN=C(CO)C=N1 | Cc1cnc(CO)cn1 | false | CCC1CCC(C)CC1 | c1cnccn1 | 124.143 | 32.6918 | 0.27732 | 3 | 1 |
113,310 | 2.46152 | 1.01344 | 0.82772 | 4.3301 | 88.1 | -0.276 | 0.039 | 0.315 | 1,510.623 | 0.19289 | -367.231322 | -367.22088 | -367.219936 | -367.267081 | 37.833 | CCC1CC1(CC)C#N | CCC1CC1(C#N)CC | false | CCC1CC1(CC)CC | C1CC1 | 123.199 | 36.735 | 2.33628 | 1 | 0 |
56,002 | 4.13488 | 0.86449 | 0.77935 | 2.522 | 84.86 | -0.2344 | -0.0096 | 0.2248 | 1,531.3561 | 0.181577 | -387.130016 | -387.120503 | -387.119559 | -387.165878 | 34.433 | CC(=O)CC1CCC=C1 | CC(=O)CC1C=CCC1 | false | CC(C)CC1CCCC1 | C1=CCCC1 | 124.183 | 37.162 | 1.9317 | 1 | 0 |
73,148 | 2.53142 | 1.57859 | 1.34427 | 1.8058 | 81.94 | -0.2378 | 0.071 | 0.3088 | 1,074.5356 | 0.182212 | -387.045798 | -387.037392 | -387.036448 | -387.07854 | 33.179 | CC12COC1CC21CC1 | CC12COC1CC21CC1 | true | CC12CCC1CC21CC1 | C1OC2CC3(CC3)C12 | 124.183 | 34.131 | 1.5754 | 1 | 0 |
132,915 | 3.18947 | 1.42272 | 0.98513 | 4.9117 | 71.24 | -0.191 | -0.0446 | 0.1463 | 1,099.0868 | 0.10257 | -474.190983 | -474.183156 | -474.182212 | -474.223638 | 29.242 | NC1=CNC(=N)N=C1F | N=c1nc(F)c(N)c[nH]1 | false | CC1CCC(C)C(C)C1 | N=c1nccc[nH]1 | 128.11 | 28.8128 | -0.38953 | 3 | 3 |
33,396 | 2.40264 | 1.39511 | 1.06009 | 3.8345 | 74.21 | -0.2634 | 0.0103 | 0.2737 | 1,154.4436 | 0.122918 | -400.698129 | -400.689279 | -400.688334 | -400.732423 | 31.413 | C#CC(C#N)C1CCO1 | C#CC(C#N)C1CCO1 | true | CCC(CC)C1CCC1 | C1COC1 | 121.139 | 32.293 | 0.54828 | 2 | 0 |
98,577 | 4.12672 | 0.93094 | 0.77055 | 2.4811 | 73.51 | -0.2457 | -0.0555 | 0.1902 | 1,415.0682 | 0.134273 | -458.964836 | -458.955769 | -458.954824 | -458.999666 | 31.538 | OCC(=O)C1=CCOC1 | O=C(CO)C1=CCOC1 | false | CCC(C)C1CCCC1 | C1=CCOC1 | 128.127 | 30.9948 | -0.4956 | 3 | 1 |
7,392 | 3.87361 | 0.93062 | 0.8732 | 1.3839 | 81.91 | -0.2595 | 0.0685 | 0.328 | 1,486.7572 | 0.220961 | -351.420789 | -351.40996 | -351.409015 | -351.456465 | 39.25 | CCCC(O)C(C)C | CCCC(O)C(C)C | true | CCCC(C)C(C)C | 116.204 | 35.7528 | 1.8034 | 1 | 1 | |
58,577 | 2.5536 | 1.43851 | 1.24183 | 1.1546 | 74.67 | -0.253 | 0.0157 | 0.2687 | 1,111.6752 | 0.170717 | -440.306277 | -440.29716 | -440.296216 | -440.339862 | 34.663 | CC(O)C1(C)COC=N1 | CC(O)C1(C)COC=N1 | true | CC(C)C1(C)CCCC1 | C1=NCCO1 | 129.159 | 34.5298 | 0.1844 | 3 | 1 |
5,385 | 4.77631 | 1.575 | 1.308 | 1.5542 | 72.71 | -0.2443 | -0.0357 | 0.2086 | 956.9461 | 0.132965 | -342.848779 | -342.841672 | -342.840727 | -342.880899 | 25.991 | CCC1=NC=CC=N1 | CCc1ncccn1 | false | CCC1CCCCC1 | c1cncnc1 | 108.144 | 31.41 | 1.039 | 2 | 0 |
28,772 | 3.19803 | 1.7284 | 1.12991 | 0.9805 | 81.24 | -0.1683 | -0.002 | 0.1663 | 1,018.2755 | 0.126717 | -400.791813 | -400.784648 | -400.783703 | -400.823155 | 28.396 | OC1=CC=C2C=CCN12 | Oc1ccc2n1CC=C2 | false | CC1CCC2CCCC12 | C1=Cc2cccn2C1 | 121.139 | 35.1308 | 1.2205 | 2 | 1 |
118,958 | 2.27309 | 1.00613 | 0.94956 | 1.2619 | 89.03 | -0.2514 | 0.0783 | 0.3297 | 1,483.5619 | 0.22725 | -389.489725 | -389.478911 | -389.477967 | -389.525429 | 40.53 | CCCC1(C)CCC1O | CCCC1(C)CCC1O | true | CCCC1(C)CCC1C | C1CCC1 | 128.215 | 38.2558 | 1.9475 | 1 | 1 |
62,532 | 2.4575 | 1.40857 | 1.17357 | 1.3429 | 76.47 | -0.2464 | 0.0097 | 0.2561 | 1,116.8479 | 0.134129 | -417.96549 | -417.956199 | -417.955255 | -417.999293 | 34.59 | CC1(N)C(OC1=N)C#C | C#CC1OC(=N)C1(C)N | false | CCC1CC(C)C1(C)C | N=C1CCO1 | 124.143 | 34.0251 | -0.28693 | 3 | 2 |
81,866 | 2.75135 | 1.52491 | 1.13549 | 4.1389 | 75.15 | -0.2645 | 0.0111 | 0.2755 | 1,122.6266 | 0.158742 | -423.071895 | -423.063395 | -423.062451 | -423.1047 | 32.697 | CC1C2CC2(C)OC1=O | CC1C(=O)OC2(C)CC12 | false | CC1CC2(C)CC2C1C | O=C1CC2CC2O1 | 126.155 | 31.768 | 0.9579 | 2 | 0 |
93,709 | 3.4307 | 1.11956 | 1.07861 | 2.3827 | 72.59 | -0.266 | 0.0144 | 0.2804 | 1,186.9979 | 0.146895 | -439.102998 | -439.094005 | -439.093061 | -439.137122 | 33.263 | CC1CC(O)(CO1)C#N | CC1CC(O)(C#N)CO1 | false | CCC1(C)CCC(C)C1 | C1CCOC1 | 127.143 | 30.5938 | 0.04988 | 3 | 1 |
79,458 | 3.43055 | 1.53419 | 1.31351 | 1.773 | 66.16 | -0.2451 | 0.0624 | 0.3075 | 969.353 | 0.137629 | -458.906059 | -458.899231 | -458.898287 | -458.936936 | 28.35 | OC1C2C3OC2C(O)C13 | OC1C2OC3C1C(O)C23 | false | CC1C2CC3C1C(C)C23 | C1C2CC3C1OC23 | 128.127 | 27.6546 | -1.2648 | 3 | 2 |
23,881 | 3.54769 | 1.41404 | 1.24023 | 3.5023 | 40.99 | -0.2799 | -0.0516 | 0.2283 | 922.4261 | 0.065931 | -566.03606 | -566.02789 | -566.026945 | -566.071016 | 26.997 | OCC(=O)C(F)(F)F | O=C(CO)C(F)(F)F | false | CCC(C)C(C)(C)C | 128.049 | 18.1478 | 0.1101 | 2 | 1 | |
131,768 | 2.69318 | 1.51658 | 0.97715 | 1.083 | 64.24 | -0.2708 | -0.1034 | 0.1674 | 1,097.0143 | 0.087567 | -489.814897 | -489.807029 | -489.806084 | -489.847825 | 28.029 | OCC1=NON=CC1=O | O=c1cnonc1CO | false | CCC1CCCCC1C | O=c1cnonc1 | 128.087 | 26.4908 | -1.0779 | 5 | 1 |
1,554 | 5.77781 | 1.29152 | 1.10745 | 0.4306 | 59.31 | -0.2652 | 0.0309 | 0.2962 | 1,018.4298 | 0.122288 | -345.605387 | -345.596848 | -345.595904 | -345.638373 | 29.818 | OCCC(O)C#C | C#CC(O)CCO | false | CCCC(C)CC | 100.117 | 26.5426 | -0.6371 | 2 | 2 | |
1,409 | 5.05361 | 1.6726 | 1.3306 | 1.8451 | 55.96 | -0.2675 | -0.0428 | 0.2247 | 851.8114 | 0.098926 | -344.426062 | -344.418527 | -344.417582 | -344.457887 | 26.591 | OC(CC#C)C=O | C#CCC(O)C=O | false | CCCC(C)CC | 98.101 | 25.5208 | -0.4305 | 2 | 1 | |
32,154 | 4.03095 | 1.14556 | 0.90206 | 1.5753 | 79.13 | -0.2515 | -0.0193 | 0.2323 | 1,278.688 | 0.137002 | -418.07655 | -418.068115 | -418.067171 | -418.109995 | 30.311 | COC1=NC=NC(C)=C1 | COc1cc(C)ncn1 | false | CCC1CCCC(C)C1 | c1cncnc1 | 124.143 | 33.321 | 0.79362 | 3 | 0 |
127,412 | 3.06817 | 1.63122 | 1.09903 | 4.0583 | 75.25 | -0.2018 | -0.002 | 0.1998 | 1,068.1737 | 0.138129 | -417.989911 | -417.982498 | -417.981554 | -418.021739 | 28.459 | CN1CCC2=NOC=C12 | CN1CCc2nocc21 | false | CC1CCC2CCCC12 | c1onc2c1NCC2 | 124.143 | 33.477 | 0.6669 | 3 | 0 |
2,011 | 6.06376 | 2.06932 | 2.01093 | 1.7059 | 58.35 | -0.2297 | -0.0392 | 0.1905 | 676.247 | 0.114069 | -324.495988 | -324.489969 | -324.489025 | -324.526253 | 22.096 | O=CC12CN(C1)C2 | O=CC12CN(C1)C2 | true | CCC12CC(C1)C2 | C1C2CN1C2 | 97.117 | 24.937 | -0.4991 | 2 | 0 |
54,233 | 2.17925 | 1.55621 | 1.3567 | 1.3372 | 69.36 | -0.2442 | -0.0408 | 0.2034 | 1,044.0573 | 0.134824 | -455.17754 | -455.168351 | -455.167407 | -455.211629 | 33.541 | CC1(NCC1=O)C(N)=O | CC1(C(N)=O)NCC1=O | false | CC(C)C1(C)CCC1C | O=C1CNC1 | 128.131 | 30.6091 | -1.5973 | 3 | 2 |
112,033 | 2.47824 | 1.38987 | 1.17153 | 0.1983 | 92.86 | -0.2099 | -0.0332 | 0.1767 | 1,187.8545 | 0.184381 | -349.977911 | -349.969371 | -349.968427 | -350.010929 | 33.339 | CCC1C=CC=CC=C1 | CCC1C=CC=CC=C1 | true | CCC1CCCCCC1 | C1=CC=CCC=C1 | 120.195 | 41.201 | 2.6948 | 0 | 0 |
98,920 | 7.41532 | 0.52521 | 0.49803 | 5.4603 | 74.51 | -0.2635 | -0.0622 | 0.2013 | 2,058.441 | 0.107749 | -457.738769 | -457.72841 | -457.727466 | -457.777036 | 33.408 | OCC(=O)CC#CC=O | O=CC#CCC(=O)CO | false | CCCCCC(C)CC | 126.111 | 30.5498 | -0.8598 | 3 | 1 | |
20,507 | 9.68939 | 1.02671 | 0.93375 | 2.1771 | 68.3 | -0.253 | -0.0339 | 0.2191 | 1,175.1097 | 0.084757 | -373.665094 | -373.657832 | -373.656888 | -373.699016 | 24.197 | CC#CC1=NNN=N1 | CC#Cc1nn[nH]n1 | false | CCCC1CCCC1 | c1nn[nH]n1 | 108.104 | 26.7297 | -0.4289 | 3 | 1 |
57,924 | 2.77198 | 1.0427 | 0.85699 | 1.7967 | 80.44 | -0.2467 | -0.0361 | 0.2106 | 1,432.7003 | 0.178602 | -424.27773 | -424.2669 | -424.265956 | -424.3143 | 38.326 | CC(C)C(=O)CC(C)=O | CC(=O)CC(=O)C(C)C | false | CC(C)CC(C)C(C)C | 128.171 | 35.143 | 1.1906 | 2 | 0 | |
106,526 | 3.09321 | 1.32688 | 1.15722 | 2.4107 | 77.78 | -0.2331 | 0.0697 | 0.3028 | 1,135.6318 | 0.184206 | -424.208141 | -424.199933 | -424.198989 | -424.240626 | 32.67 | OCC12CC(C1)OCC2 | OCC12CCOC(C1)C2 | false | CCC12CCCC(C1)C2 | C1CC2CC(C2)O1 | 128.171 | 33.1098 | 0.5478 | 2 | 1 |
3,028 | 15.08067 | 1.04888 | 1.04316 | 4.0364 | 67.31 | -0.2666 | -0.0524 | 0.2142 | 1,044.3824 | 0.079328 | -302.254301 | -302.247775 | -302.246831 | -302.285122 | 22.429 | N#CC#CC1CN1 | N#CC#CC1CN1 | true | CCCCC1CC1 | C1CN1 | 92.101 | 25.1797 | -0.51482 | 2 | 1 |
124,168 | 6.51101 | 0.78958 | 0.7073 | 3.9656 | 75.76 | -0.2485 | -0.0537 | 0.1949 | 1,524.152 | 0.087733 | -452.708545 | -452.700227 | -452.699282 | -452.744063 | 28.481 | CC#CC1=NOC(=N)O1 | CC#Cc1noc(=N)o1 | false | CCCC1CCC(C)C1 | N=c1ocno1 | 124.099 | 27.1757 | 0.11847 | 4 | 1 |
119,098 | 2.21479 | 1.11019 | 0.8762 | 1.7065 | 74.17 | -0.2478 | 0.0681 | 0.3159 | 1,395.6169 | 0.181515 | -461.333908 | -461.323952 | -461.323008 | -461.369507 | 36.11 | OCCC1(CO)CCO1 | OCCC1(CO)CCO1 | true | CCCC1(CC)CCC1 | C1COC1 | 132.159 | 32.0886 | -0.4798 | 3 | 2 |
124,302 | 4.69425 | 0.93066 | 0.81602 | 5.2414 | 70.68 | -0.2502 | -0.0238 | 0.2265 | 1,367.1206 | 0.123098 | -437.899732 | -437.891253 | -437.890309 | -437.934339 | 29.878 | CC(=O)CC1=CON=C1 | CC(=O)Cc1cnoc1 | false | CC(C)CC1CCCC1 | c1cnoc1 | 125.127 | 30.888 | 0.8061 | 3 | 0 |
54,893 | 2.85388 | 1.54773 | 1.03465 | 5.6459 | 69.24 | -0.233 | -0.0159 | 0.217 | 1,090.7333 | 0.11326 | -454.02035 | -454.012381 | -454.011437 | -454.053305 | 29.744 | NC(=O)N1C=CCC1=O | NC(=O)N1C=CCC1=O | true | CC(C)C1CCCC1C | O=C1CC=CN1 | 126.115 | 30.1864 | -0.1889 | 2 | 1 |
59,009 | 3.67219 | 1.03753 | 0.87422 | 3.1803 | 77.53 | -0.2421 | -0.0087 | 0.2334 | 1,353.3879 | 0.15926 | -419.274681 | -419.265555 | -419.264611 | -419.308891 | 33.642 | CC(C)C1=NCC(=O)N1 | CC(C)C1=NCC(=O)N1 | true | CC1CCC(C(C)C)C1 | O=C1CN=CN1 | 126.159 | 35.2827 | 0.1707 | 2 | 1 |
7,659 | 3.13617 | 2.14919 | 1.51103 | 1.6731 | 68.26 | -0.2417 | 0.0602 | 0.3019 | 877.0129 | 0.151896 | -384.864244 | -384.856206 | -384.855262 | -384.895942 | 31.13 | CC1(C)C2OC1C2O | CC1(C)C2OC1C2O | true | CC1C2CC1C2(C)C | C1C2CC1O2 | 114.144 | 28.4488 | 0.1545 | 2 | 1 |
98,532 | 3.84348 | 1.1024 | 0.98991 | 2.1414 | 73.07 | -0.2324 | -0.0012 | 0.2312 | 1,239.9568 | 0.147825 | -439.030391 | -439.021855 | -439.02091 | -439.067734 | 30.498 | COC(=O)C12CN(C1)C2 | COC(=O)C12CN(C1)C2 | true | CCC(C)C12CC(C1)C2 | C1C2CN1C2 | 127.143 | 30.889 | -0.525 | 3 | 0 |
62,459 | 3.59252 | 1.17865 | 1.16703 | 1.1205 | 82.34 | -0.2353 | 0.0351 | 0.2704 | 1,151.6686 | 0.159127 | -385.854113 | -385.845542 | -385.844598 | -385.88685 | 33.533 | OC1(C#C)C2CCCC12 | C#CC1(O)C2CCCC21 | false | CCC1(C)C2CCCC21 | C1CC2CC2C1 | 122.167 | 34.6138 | 0.7806 | 1 | 1 |
78,657 | 2.50698 | 1.73288 | 1.40164 | 2.0037 | 70.85 | -0.2539 | 0.0471 | 0.301 | 992.033 | 0.148072 | -439.03154 | -439.023589 | -439.022645 | -439.063494 | 31.487 | CC12C3C(O)C(C1O)N23 | CC12C(O)C3C(O)C1N32 | false | CC1C2C(C)C3(C)C1C23 | C1C2CC3C1N23 | 127.143 | 29.8336 | -1.4531 | 3 | 2 |
31,760 | 4.99338 | 0.97507 | 0.87838 | 1.9505 | 89.42 | -0.1923 | 0.0554 | 0.2477 | 1,391.9914 | 0.172432 | -366.022389 | -366.013783 | -366.012839 | -366.05662 | 31.972 | CCC1=CN2CCC2=C1 | CCc1cc2n(c1)CC2 | false | CCC1CC2CCC2C1 | c1cc2n(c1)CC2 | 121.183 | 37.514 | 1.6066 | 1 | 0 |
106,974 | 4.15104 | 1.06428 | 0.94626 | 1.9314 | 76.92 | -0.2365 | 0.0073 | 0.2438 | 1,284.2665 | 0.158399 | -423.019053 | -423.010258 | -423.009314 | -423.052631 | 33.174 | CC1=CCC2(CO)OC12 | CC1=CCC2(CO)OC12 | true | CCC12CCC(C)C1C2 | C1=CC2OC2C1 | 126.155 | 33.0638 | 0.4663 | 2 | 1 |
14,116 | 4.05272 | 1.75216 | 1.37937 | 3.0254 | 61.79 | -0.2456 | 0.016 | 0.2616 | 876.6083 | 0.118845 | -399.78564 | -399.778199 | -399.777255 | -399.817503 | 27.644 | NC(=O)C12CC1OC2 | NC(=O)C12COC1C2 | false | CC(C)C12CCC1C2 | C1OC2CC12 | 113.116 | 25.9844 | -0.7394 | 2 | 1 |
45,872 | 2.03131 | 1.82063 | 1.27596 | 3.0961 | 76.33 | -0.2228 | -0.0135 | 0.2093 | 1,033.0203 | 0.125006 | -400.760454 | -400.752379 | -400.751435 | -400.793139 | 30.771 | O=C1NC=CCC1C#C | C#CC1CC=CNC1=O | false | CCC1CCCCC1C | O=C1CCC=CN1 | 121.139 | 34.2227 | 0.2694 | 1 | 1 |
122,699 | 5.85261 | 0.56055 | 0.54356 | 2.2884 | 80.31 | -0.2479 | 0.0302 | 0.2781 | 2,042.9833 | 0.170042 | -440.271481 | -440.261561 | -440.260616 | -440.308361 | 34.369 | OCCCN=C1CCO1 | OCCCN=C1CCO1 | true | CCCCCC1CCC1 | N=C1CCO1 | 129.159 | 34.5738 | 0.1876 | 3 | 1 |
12,714 | 3.03102 | 2.29531 | 1.71339 | 3.4686 | 65.73 | -0.2346 | 0.0246 | 0.2592 | 811.925 | 0.131054 | -379.889796 | -379.882581 | -379.881637 | -379.920998 | 27.461 | CC12NCC1OC2=N | CC12NCC1OC2=N | true | CC1CC2CCC12C | N=C1OC2CNC12 | 112.132 | 29.0074 | -0.27563 | 3 | 2 |
80,557 | 2.79359 | 1.46386 | 1.26979 | 2.096 | 77.02 | -0.2229 | 0.0075 | 0.2304 | 1,078.6218 | 0.159566 | -423.009673 | -423.001558 | -423.000614 | -423.042124 | 32.105 | CC1OC2C(O)C2C=C1 | CC1C=CC2C(O)C2O1 | false | CC1CCC2C(C)C2C1 | C1=CC2CC2OC1 | 126.155 | 32.9718 | 0.3206 | 2 | 1 |
56,545 | 2.56259 | 1.08974 | 0.98965 | 3.287 | 82.75 | -0.239 | 0.0254 | 0.2644 | 1,331.9667 | 0.167365 | -403.146365 | -403.135433 | -403.134488 | -403.183243 | 38.53 | CC(C#C)N(C)C(C)=O | C#CC(C)N(C)C(C)=O | false | CCC(C)C(C)C(C)C | 125.171 | 36.739 | 0.4864 | 1 | 0 | |
96,826 | 2.59055 | 1.19353 | 1.0166 | 2.597 | 82.48 | -0.2302 | 0.0273 | 0.2575 | 1,304.5781 | 0.179749 | -420.403911 | -420.393291 | -420.392346 | -420.439388 | 38.549 | CN=C1NC(C)(C)C1O | CN=C1NC(C)(C)C1O | true | CCC1CC(C)(C)C1C | N=C1CCN1 | 128.175 | 36.5805 | -0.2426 | 2 | 2 |
40,389 | 4.22514 | 1.17877 | 1.10247 | 1.6683 | 78.81 | -0.2088 | 0.072 | 0.2808 | 1,152.5515 | 0.159359 | -385.790611 | -385.783026 | -385.782082 | -385.822833 | 30.357 | C1OC1C12CC1C1CC21 | C1OC1C12CC1C1CC12 | false | C1CC1C12CC1C1CC12 | C1OC1C12CC1C1CC12 | 122.167 | 31.877 | 1.0412 | 1 | 0 |
93,996 | 3.00177 | 1.35747 | 0.96754 | 4.8805 | 67.08 | -0.258 | -0.0429 | 0.2151 | 1,155.0246 | 0.124529 | -475.080667 | -475.07238 | -475.071436 | -475.113909 | 30.019 | OC1CCN(C=O)C1=O | O=CN1CCC(O)C1=O | false | CCC1CCC(C)C1C | O=C1CCCN1 | 129.115 | 28.4008 | -1.264 | 3 | 1 |
101,792 | 3.22637 | 0.75347 | 0.65497 | 2.3162 | 72.44 | -0.268 | 0.0543 | 0.3223 | 1,728.7227 | 0.168819 | -477.469394 | -477.458588 | -477.457644 | -477.507144 | 38.041 | CCC(O)COC(N)=O | CCC(O)COC(N)=O | true | CCC(C)CCC(C)C | 133.147 | 31.8332 | -0.1474 | 3 | 2 | |
93,235 | 2.69872 | 1.2622 | 0.90773 | 3.751 | 82.9 | -0.2343 | 0.0308 | 0.2651 | 1,334.2638 | 0.195668 | -404.412859 | -404.403529 | -404.402585 | -404.446848 | 35.491 | CC1CNC(=O)C(C)C1 | CC1CNC(=O)C(C)C1 | true | CC1CCC(C)C(C)C1 | O=C1CCCCN1 | 127.187 | 35.9547 | 0.7785 | 1 | 1 |
92,740 | 3.01082 | 1.35432 | 0.95103 | 3.2318 | 79.93 | -0.204 | 0.0204 | 0.2244 | 1,243.0084 | 0.159947 | -419.272496 | -419.263127 | -419.262183 | -419.307706 | 33.677 | CN1CC=C(C)NC1=O | CC1=CCN(C)C(=O)N1 | false | CC1CCC(C)C(C)C1 | O=C1NC=CCN1 | 126.159 | 34.9187 | 0.5452 | 1 | 1 |
42,430 | 5.13999 | 0.71464 | 0.65847 | 3.0558 | 72.19 | -0.2526 | 0.0025 | 0.2551 | 1,618.9209 | 0.123887 | -434.051931 | -434.042778 | -434.041834 | -434.087601 | 31.666 | N=C(NCC#N)C1CO1 | N#CCNC(=N)C1CO1 | false | CCCCC(C)C1CC1 | C1CO1 | 125.131 | 31.0824 | -0.52435 | 3 | 2 |
34,998 | 2.24299 | 1.59915 | 1.52663 | 0.8856 | 85.43 | -0.2309 | 0.0359 | 0.2668 | 1,026.6988 | 0.160365 | -348.725365 | -348.71732 | -348.716375 | -348.757872 | 31.776 | C#CC1C2CC=CCC12 | C#CC1C2CC=CCC12 | true | CCC1C2CCCCC12 | C1=CCC2CC2C1 | 118.179 | 37.677 | 1.8318 | 0 | 0 |
62,934 | 2.55984 | 1.66683 | 1.50559 | 2.1084 | 73.88 | -0.227 | 0.067 | 0.294 | 990.2564 | 0.172251 | -440.252963 | -440.24483 | -440.243885 | -440.284877 | 32.716 | CC1(O)C2COCC1N2 | CC1(O)C2COCC1N2 | true | CC1(C)C2CCCC1C2 | C1OCC2CC1N2 | 129.159 | 32.1545 | -0.892 | 3 | 2 |
46,163 | 4.9031 | 1.01069 | 0.86487 | 4.7952 | 71.6 | -0.2579 | 0.0318 | 0.2896 | 1,265.0833 | 0.125222 | -437.89835 | -437.890061 | -437.889117 | -437.931638 | 30.54 | O=C1NCC(CO1)C#C | C#CC1CNC(=O)OC1 | false | CCC1CCC(C)CC1 | O=C1NCCCO1 | 125.127 | 31.6737 | -0.0244 | 2 | 1 |
64,630 | 2.22123 | 1.57473 | 1.36869 | 4.9032 | 74.54 | -0.2644 | -0.0456 | 0.2189 | 1,031.1842 | 0.123445 | -400.793062 | -400.784602 | -400.783658 | -400.826453 | 31.046 | CC1(C=CCC1=O)C#N | CC1(C#N)C=CCC1=O | false | CCC1(C)CCCC1C | O=C1CC=CC1 | 121.139 | 32.484 | 1.04528 | 2 | 0 |
2,051 | 4.93725 | 2.70448 | 1.81524 | 3.1864 | 60.36 | -0.2516 | 0.0079 | 0.2595 | 678.3845 | 0.114916 | -324.592221 | -324.585863 | -324.584919 | -324.62347 | 22.802 | N=C1CC=CCO1 | N=C1CC=CCO1 | true | CC1CCCCC1 | N=C1CC=CCO1 | 97.117 | 27.4357 | 0.94017 | 2 | 1 |
26,915 | 3.12955 | 1.48619 | 1.00893 | 3.572 | 70.04 | -0.1996 | -0.0714 | 0.1283 | 1,068.678 | 0.088971 | -489.927007 | -489.919235 | -489.91829 | -489.959152 | 29.223 | NC1=C(O)OC(=O)C=N1 | Nc1ncc(=O)oc1O | false | CC1CCC(C)C(C)C1 | O=c1cncco1 | 128.087 | 28.8502 | -0.6774 | 5 | 2 |
33,085 | 6.02384 | 0.78236 | 0.70047 | 1.4118 | 75.86 | -0.1699 | 0.066 | 0.236 | 1,589.6659 | 0.148626 | -435.306821 | -435.297696 | -435.296752 | -435.340909 | 33.767 | CCNC1=CNC(O)=N1 | CCNc1c[nH]c(O)n1 | false | CCCC1CCC(C)C1 | c1c[nH]cn1 | 127.147 | 34.4162 | 0.5471 | 3 | 3 |
27,375 | 2.04752 | 1.97218 | 1.01111 | 7.4433 | 67.03 | -0.2493 | -0.0331 | 0.2162 | 1,099.2763 | 0.101007 | -470.080515 | -470.072294 | -470.07135 | -470.113697 | 29.615 | CC1=NC(=O)N=C(N)O1 | Cc1nc(=O)nc(N)o1 | false | CC1CC(C)CC(C)C1 | O=c1ncocn1 | 127.103 | 29.7174 | -0.67958 | 5 | 1 |
91,529 | 2.46902 | 1.55221 | 1.12328 | 5.6152 | 72.35 | -0.2515 | 0.0169 | 0.2684 | 1,101.8176 | 0.148965 | -439.090101 | -439.081807 | -439.080862 | -439.123098 | 31.787 | [NH3+]C1CC2CC12C([O-])=O | [NH3+]C1CC2CC12C(=O)[O-] | false | CC(C)C12CC1CC2C | C1CC2CC12 | 127.143 | 26.8401 | -2.2432 | 2 | 1 |
39,108 | 3.62608 | 1.06463 | 1.00145 | 0.2313 | 90.08 | -0.2387 | 0.0873 | 0.326 | 1,324.3993 | 0.207462 | -351.118499 | -351.110119 | -351.109175 | -351.151845 | 33.267 | C1C2CCC12C1CCC1 | C1CC(C23CCC2C3)C1 | false | C1CC(C23CCC2C3)C1 | C1CC(C23CCC2C3)C1 | 122.211 | 37.115 | 2.5866 | 0 | 0 |
89,656 | 3.04694 | 1.30935 | 1.07445 | 2.7961 | 70.78 | -0.2715 | -0.0081 | 0.2634 | 1,118.5535 | 0.122591 | -437.864524 | -437.855977 | -437.855033 | -437.897614 | 31.78 | CC12OC1(CC2O)C#N | CC12OC1(C#N)CC2O | false | CCC12CC(C)C1(C)C2 | C1CC2OC12 | 125.127 | 28.4578 | -0.19772 | 3 | 1 |
11,509 | 4.83458 | 1.09112 | 0.94699 | 4.4142 | 72.94 | -0.2294 | 0.0301 | 0.2595 | 1,222.8012 | 0.153278 | -343.96965 | -343.96092 | -343.959976 | -344.003455 | 31.684 | CC(NC1CC1)C#N | CC(C#N)NC1CC1 | false | CCC(C)CC1CC1 | C1CC1 | 110.16 | 31.2327 | 0.65048 | 2 | 1 |
76,560 | 2.71979 | 1.25165 | 1.19958 | 2.2737 | 64.51 | -0.2329 | 0.0355 | 0.2684 | 1,110.5588 | 0.134246 | -496.034537 | -496.025812 | -496.024868 | -496.067955 | 32.704 | OC1C(O)C11OCC1O | OC1COC12C(O)C2O | false | CC1CCC12C(C)C2C | C1CC2(CC2)O1 | 132.115 | 26.7034 | -2.1483 | 4 | 3 |
12,267 | 3.16194 | 1.49431 | 1.18316 | 1.0935 | 69.12 | -0.2498 | -0.0291 | 0.2207 | 1,081.0901 | 0.151482 | -384.950429 | -384.94161 | -384.940665 | -384.984246 | 31.249 | CCC1OC(C)C1=O | CCC1OC(C)C1=O | true | CCC1CC(C)C1C | O=C1COC1 | 114.144 | 29.633 | 0.7528 | 2 | 0 |
48,891 | 3.47095 | 1.48506 | 1.399 | 2.9357 | 72.41 | -0.2544 | -0.0362 | 0.2182 | 967.8387 | 0.136473 | -421.789053 | -421.782106 | -421.781162 | -421.820805 | 27.507 | O=CC12CC3C(CC13)O2 | O=CC12CC3C(CC31)O2 | false | CCC12CC3CC1C3C2 | C1C2OC3CC2C13 | 124.139 | 29.882 | 0.3627 | 2 | 0 |
48,324 | 2.34151 | 1.81174 | 1.16431 | 2.4699 | 65.98 | -0.251 | -0.0487 | 0.2023 | 1,013.1597 | 0.110048 | -457.692353 | -457.684415 | -457.683471 | -457.725522 | 28.807 | O=CC1(C=O)C2CC1O2 | O=CC1(C=O)C2CC1O2 | true | CCC1(CC)C2CC1C2 | C1C2CC1O2 | 126.111 | 27.839 | -0.4583 | 3 | 0 |
58,975 | 3.90169 | 0.98674 | 0.82954 | 4.9624 | 74.1 | -0.2376 | -0.0092 | 0.2283 | 1,370.4554 | 0.147546 | -439.126456 | -439.117668 | -439.116724 | -439.160201 | 32.859 | CC([NH3+])C1=CC(=O)O[CH-]1 | CC([NH3+])c1cc(=O)o[cH-]1 | false | CC1CCC(C(C)C)C1 | O=c1cc[cH-]o1 | 127.143 | 31.8741 | -0.3384 | 2 | 1 |
131,728 | 4.78625 | 1.01929 | 0.84475 | 3.3086 | 78.72 | -0.2063 | -0.0482 | 0.1581 | 1,303.1442 | 0.125617 | -434.066044 | -434.0578 | -434.056856 | -434.099475 | 30.422 | OCC1=NNC(=N)C=C1 | N=c1ccc(CO)n[nH]1 | false | CCC1CCC(C)CC1 | N=c1cccn[nH]1 | 125.131 | 30.3652 | -0.61853 | 3 | 3 |
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