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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
83,355 | 2.2174 | 2.09171 | 1.62025 | 2.4476 | 67.28 | -0.2464 | -0.0017 | 0.2447 | 898.4276 | 0.136679 | -458.947026 | -458.939597 | -458.938652 | -458.978275 | 30.329 | OC1C2OCC1(O)C=C2 | OC1C2C=CC1(O)CO2 | false | CC1C2CCC1(C)CC2 | C1=CC2CC1CO2 | 128.127 | 29.8366 | -0.953 | 3 | 2 |
126,777 | 2.47485 | 1.33943 | 0.93376 | 2.5532 | 79.39 | -0.2076 | 0.03 | 0.2375 | 1,282.7078 | 0.15948 | -419.244968 | -419.235642 | -419.234698 | -419.27958 | 34.11 | CCN1N=C(O)C=C1C | CCn1nc(O)cc1C | false | CCC1CC(C)CC1C | c1cn[nH]c1 | 126.159 | 34.3028 | 0.91702 | 3 | 1 |
110,801 | 2.27059 | 1.35014 | 1.03388 | 0.7473 | 88.17 | -0.2499 | 0.0484 | 0.2982 | 1,262.6604 | 0.181932 | -349.893645 | -349.884541 | -349.883597 | -349.92746 | 35.138 | CCC1C2CC(C#C)C12 | C#CC1CC2C(CC)C12 | false | CCC1CC2C(CC)C12 | C1CC2CC12 | 120.195 | 37.701 | 1.9117 | 0 | 0 |
96,425 | 2.12289 | 1.53891 | 0.97765 | 4.0717 | 83.96 | -0.2337 | 0.0346 | 0.2683 | 1,262.1096 | 0.196755 | -404.399713 | -404.39101 | -404.390066 | -404.433078 | 33.869 | CC1CCCCN1C=O | CC1CCCCN1C=O | true | CCC1CCCCC1C | C1CCNCC1 | 127.187 | 36.083 | 1.0172 | 1 | 0 |
59,849 | 3.06082 | 0.92793 | 0.79901 | 9.1228 | 74.99 | -0.2279 | -0.0288 | 0.1991 | 1,479.7738 | 0.157851 | -456.399811 | -456.389728 | -456.388783 | -456.435829 | 36.171 | CC(C)NC(=[NH2+])C([O-])=O | CC(C)NC(=[NH2+])C(=O)[O-] | false | CC(C)CC(C)C(C)C | 130.147 | 30.2111 | -3.1081 | 2 | 2 | |
99,499 | 2.65183 | 1.05103 | 0.84918 | 3.6065 | 74.78 | -0.2424 | -0.0033 | 0.2391 | 1,412.5015 | 0.146541 | -435.295301 | -435.28474 | -435.283796 | -435.332153 | 35.653 | CNC(C#N)C(=O)NC | CNC(=O)C(C#N)NC | false | CCC(C)C(CC)CC | 127.147 | 32.5274 | -1.15602 | 3 | 2 | |
96,060 | 2.62285 | 1.22068 | 0.95992 | 3.2257 | 65.43 | -0.2736 | -0.0022 | 0.2714 | 1,226.6442 | 0.135579 | -496.12788 | -496.119184 | -496.11824 | -496.162409 | 30.837 | OC1CCOC1OC=O | O=COC1OCCC1O | false | CCCC1CCCC1C | C1CCOC1 | 132.115 | 27.5128 | -0.7333 | 4 | 1 |
67,952 | 2.29761 | 1.64674 | 1.20983 | 2.912 | 81.81 | -0.2347 | -0.0165 | 0.2182 | 1,115.8654 | 0.182978 | -387.122563 | -387.114156 | -387.113211 | -387.155596 | 33.103 | CC12CC(=O)C1CCC2 | CC12CCCC1C(=O)C2 | false | CC1CC2(C)CCCC12 | O=C1CC2CCCC12 | 124.183 | 35.072 | 1.7656 | 1 | 0 |
126,014 | 3.00491 | 1.73697 | 1.15246 | 5.738 | 74.08 | -0.2138 | 0.017 | 0.2308 | 1,033.5406 | 0.139633 | -414.185943 | -414.178642 | -414.177697 | -414.217736 | 28.045 | CC1CNC2=CN=NN12 | CC1CNc2cnnn21 | false | CC1CCC2CCCC12 | c1nnn2c1NCC2 | 124.147 | 33.2227 | 0.2646 | 4 | 1 |
125,191 | 3.4802 | 1.65689 | 1.13036 | 5.7853 | 67.83 | -0.2514 | -0.0589 | 0.1926 | 984.8374 | 0.090421 | -448.894422 | -448.887241 | -448.886296 | -448.926758 | 26.103 | CC1=C2N=NOC2=NN1 | Cc1[nH]nc2onnc12 | false | CC1CCC2CCCC12 | c1[nH]nc2onnc12 | 124.103 | 28.6867 | 0.25432 | 4 | 1 |
118,107 | 3.07808 | 0.83324 | 0.78655 | 1.0191 | 75.05 | -0.2553 | 0.0622 | 0.3176 | 1,547.5996 | 0.180184 | -461.336099 | -461.325742 | -461.324798 | -461.371643 | 38.343 | OCCC(O)C1(O)CC1 | OCCC(O)C1(O)CC1 | true | CCCC(C)C1(C)CC1 | C1CC1 | 132.159 | 31.8934 | -0.7454 | 3 | 3 |
82,712 | 2.44132 | 1.93812 | 1.52669 | 3.3871 | 71.29 | -0.2313 | -0.0306 | 0.2007 | 928.3434 | 0.136251 | -421.789855 | -421.782618 | -421.781674 | -421.821506 | 28.299 | CC1C2OC3C2C1C3=O | CC1C2OC3C(=O)C1C32 | false | CC1C2CC3C(C)C1C23 | O=C1C2CC3OC1C32 | 124.139 | 29.812 | 0.2186 | 2 | 0 |
40,912 | 3.48658 | 1.37102 | 1.33067 | 1.6371 | 81.04 | -0.2404 | 0.0892 | 0.3296 | 1,070.1683 | 0.184888 | -387.05954 | -387.052209 | -387.051264 | -387.091194 | 30.279 | C1CC2(C1)CC1CC2O1 | C1CC2(C1)CC1CC2O1 | true | C1CC2(C1)CC1CC2C1 | C1CC2(C1)CC1CC2O1 | 124.183 | 34.179 | 1.7179 | 1 | 0 |
33,602 | 4.13199 | 1.53532 | 1.38935 | 4.3236 | 65.61 | -0.2767 | -0.0109 | 0.2657 | 889.7402 | 0.090753 | -415.513786 | -415.50784 | -415.506896 | -415.544216 | 23.579 | N#CC12C3C4OC1C4N23 | N#CC12C3OC4C3N1C42 | false | CCC12C3CC4C3C1C42 | O1C2C3C1C1C2N31 | 120.111 | 26.42 | -0.90382 | 3 | 0 |
37,575 | 3.9878 | 1.68796 | 1.45454 | 1.8517 | 68.04 | -0.2326 | 0.0673 | 0.2999 | 891.421 | 0.125889 | -437.743036 | -437.736772 | -437.735827 | -437.773686 | 25.423 | C1OC2C3C4NC3C24O1 | C1OC2C3C4NC3C42O1 | false | C1CC2C3C4CC3C24C1 | C1OC2C3C4NC3C42O1 | 125.127 | 27.7577 | -0.9181 | 3 | 1 |
85,602 | 2.8883 | 1.36722 | 0.97153 | 2.9488 | 65.56 | -0.2555 | -0.047 | 0.2085 | 1,142.8068 | 0.124758 | -475.080462 | -475.072312 | -475.071368 | -475.113582 | 30.353 | OC1CC(=O)NCC1=O | O=C1CC(O)C(=O)CN1 | false | CC1CCC(C)C(C)C1 | O=C1CCC(=O)NC1 | 129.115 | 28.6405 | -1.5637 | 3 | 2 |
35,277 | 4.14229 | 0.82233 | 0.73504 | 2.2558 | 75.58 | -0.2636 | 0.0164 | 0.2801 | 1,509.2377 | 0.133315 | -421.740767 | -421.73186 | -421.730916 | -421.775536 | 32.168 | C#CC1OC1CC1CO1 | C#CC1OC1CC1CO1 | true | CCC1CC1CC1CC1 | C1OC1CC1CO1 | 124.139 | 31.851 | 0.1759 | 2 | 0 |
47,966 | 3.38126 | 0.8158 | 0.68949 | 2.519 | 77.78 | -0.2849 | -0.0857 | 0.1991 | 1,525.3147 | 0.087657 | -415.556393 | -415.54762 | -415.546675 | -415.591179 | 29.705 | O=CC#CC1(CN1)C#N | N#CC1(C#CC=O)CN1 | false | CCCCC1(CC)CC1 | C1CN1 | 120.111 | 30.1867 | -0.94572 | 3 | 1 |
95,737 | 2.95891 | 1.23973 | 0.91517 | 1.9797 | 83.05 | -0.2472 | -0.021 | 0.2262 | 1,276.24 | 0.147335 | -401.934364 | -401.925734 | -401.924789 | -401.967616 | 32.628 | CC1CCOC(=N1)C#C | C#CC1=NC(C)CCO1 | false | CCC1CCCC(C)C1 | C1=NCCCO1 | 123.155 | 36.299 | 0.8269 | 2 | 0 |
18,901 | 3.49119 | 2.66286 | 2.19217 | 1.9649 | 70.3 | -0.2204 | 0.0845 | 0.3049 | 716.1381 | 0.143697 | -326.644007 | -326.637952 | -326.637007 | -326.67368 | 25.149 | CC12C3C4C1CC2N34 | CC12C3CC1N1C3C12 | false | CC12C3CC1C1C3C12 | C1C2C3C1N1C2C31 | 107.156 | 29.417 | 0.4612 | 1 | 0 |
51,821 | 3.75492 | 1.0011 | 0.89146 | 3.4336 | 70.7 | -0.2493 | 0.014 | 0.2633 | 1,288.4674 | 0.137815 | -455.178315 | -455.16998 | -455.169036 | -455.212872 | 29.769 | O=CNC1COC=NC1 | O=CNC1CN=COC1 | false | CCCC1CCCCC1 | C1=NCCCO1 | 128.131 | 32.2987 | -0.8405 | 3 | 1 |
61,602 | 2.94738 | 0.86683 | 0.79959 | 0.6795 | 89.06 | -0.225 | 0.053 | 0.278 | 1,552.4483 | 0.191708 | -367.14754 | -367.137135 | -367.136191 | -367.1834 | 38.467 | CC(CC1CN1C)C#C | C#CC(C)CC1CN1C | false | CCC(C)CC1CC1C | C1CN1 | 123.199 | 39.032 | 0.9598 | 1 | 0 |
51,218 | 4.69154 | 1.06932 | 1.03386 | 1.7157 | 70.29 | -0.235 | 0.0142 | 0.2492 | 1,166.4855 | 0.123833 | -437.798683 | -437.791281 | -437.790337 | -437.831224 | 28.104 | N=COC12CC3OC1C23 | N=COC12CC3OC1C32 | false | CCCC12CC3CC1C32 | C1C2OC3C1C23 | 125.127 | 29.3677 | 0.14977 | 3 | 1 |
5,720 | 5.2185 | 2.13076 | 1.53249 | 1.1211 | 55.69 | -0.2199 | 0.0224 | 0.2423 | 743.4522 | 0.085962 | -418.466457 | -418.460767 | -418.459822 | -418.496387 | 21.549 | C1OC2=COC=C2O1 | c1occ2c1OCO2 | false | C1CC2CCCC2C1 | c1occ2c1OCO2 | 112.084 | 24.831 | 1.0083 | 3 | 0 |
111,288 | 2.78023 | 1.19838 | 0.98022 | 1.7178 | 85.82 | -0.2424 | 0.0854 | 0.3277 | 1,343.4691 | 0.203873 | -388.272222 | -388.262223 | -388.261278 | -388.306742 | 37.608 | CCC1C2OC2(C)C1C | CCC1C(C)C2(C)OC12 | false | CCC1C(C)C2(C)CC12 | C1CC2OC12 | 126.199 | 36.223 | 1.8198 | 1 | 0 |
41,158 | 2.78545 | 1.82144 | 1.38982 | 1.8829 | 81.22 | -0.239 | 0.0759 | 0.3149 | 996.9892 | 0.186341 | -387.060891 | -387.054006 | -387.053061 | -387.091697 | 29.492 | C1OC2CCC3CC12C3 | C1CC2OCC23CC1C3 | false | C1CC2CCC23CC1C3 | C1CC2OCC23CC1C3 | 124.183 | 34.131 | 1.5754 | 1 | 0 |
52,675 | 2.82353 | 0.96989 | 0.83471 | 2.8487 | 83.97 | -0.2346 | 0.0311 | 0.2657 | 1,478.0899 | 0.168284 | -403.097335 | -403.086583 | -403.085639 | -403.13444 | 37.837 | CC#CC(O)C1(C)CN1 | CC#CC(O)C1(C)CN1 | true | CCCC(C)C1(C)CC1 | C1CN1 | 125.171 | 35.8645 | -0.2675 | 2 | 2 |
27,590 | 3.36661 | 1.28029 | 0.92817 | 2.2083 | 87.74 | -0.2131 | -0.0347 | 0.1784 | 1,194.3781 | 0.114136 | -379.707242 | -379.69954 | -379.698596 | -379.739172 | 30.259 | NC1=NC(=CC=C1)C#C | C#Cc1cccc(N)n1 | false | CCC1CCCC(C)C1 | c1ccncc1 | 118.139 | 36.5844 | 0.6451 | 2 | 1 |
368 | 5.62304 | 2.78995 | 1.93208 | 0.8775 | 55.68 | -0.2427 | 0.0334 | 0.2761 | 667.2341 | 0.129176 | -287.697316 | -287.689416 | -287.688472 | -287.729866 | 25.912 | COC(C)=NC | CN=C(C)OC | false | CCC(C)CC | 87.122 | 26.042 | 0.681 | 2 | 0 | |
60,285 | 4.3643 | 0.72338 | 0.64716 | 2.2901 | 87.62 | -0.2471 | 0.0296 | 0.2767 | 1,803.3625 | 0.192964 | -404.353681 | -404.343587 | -404.342643 | -404.3902 | 36.275 | CC(C)CN=C1CCO1 | CC(C)CN=C1CCO1 | true | CC(C)CCC1CCC1 | N=C1CCO1 | 127.187 | 37.709 | 1.4612 | 2 | 0 |
58,370 | 2.18626 | 1.15522 | 0.91095 | 1.4587 | 83.48 | -0.259 | 0.0333 | 0.2923 | 1,352.1002 | 0.155177 | -385.825731 | -385.815283 | -385.814339 | -385.861047 | 38.593 | CC(O)C(CC#C)C#C | C#CCC(C#C)C(C)O | false | CCCC(CC)C(C)C | 122.167 | 37.4538 | 0.6399 | 1 | 1 | |
59,837 | 5.62523 | 0.54603 | 0.52637 | 2.8196 | 83.41 | -0.2449 | 0.0295 | 0.2744 | 2,106.6313 | 0.156186 | -422.971038 | -422.960725 | -422.959781 | -423.008498 | 35.969 | CC(O)CC#CC1CO1 | CC(O)CC#CC1CO1 | true | CC(C)CCCC1CC1 | C1CO1 | 126.155 | 33.8138 | 0.1595 | 2 | 1 |
52,892 | 1.94934 | 1.2175 | 0.83802 | 0.9611 | 89.82 | -0.2312 | 0.0198 | 0.251 | 1,437.6322 | 0.144053 | -364.730603 | -364.720217 | -364.719273 | -364.766839 | 36.797 | CC#CC1(NC1C)C#C | C#CC1(C#CC)NC1C | false | CCCC1(CC)CC1C | C1CN1 | 119.167 | 37.6117 | 0.3734 | 1 | 1 |
87,263 | 2.53618 | 1.08205 | 0.95331 | 4.5144 | 76.85 | -0.2403 | 0.0134 | 0.2536 | 1,335.8308 | 0.168296 | -440.278009 | -440.267944 | -440.267 | -440.313703 | 35.743 | CN1CC1(C)COC=O | CN1CC1(C)COC=O | true | CCCCC1(C)CC1C | C1CN1 | 129.159 | 33.051 | -0.1365 | 3 | 0 |
131,695 | 2.9292 | 1.39139 | 0.94886 | 2.7616 | 69.3 | -0.2766 | -0.0774 | 0.1993 | 1,147.794 | 0.100834 | -469.973956 | -469.966105 | -469.965161 | -470.007125 | 28.225 | OCC1=NC(=N)C=NO1 | N=c1cnoc(CO)n1 | false | CCC1CCCC(C)C1 | N=c1cnocn1 | 127.103 | 26.0755 | -0.95863 | 5 | 2 |
128,615 | 2.76342 | 1.55528 | 1.00156 | 5.268 | 66.63 | -0.2512 | -0.0892 | 0.162 | 1,087.1905 | 0.08662 | -489.828889 | -489.820885 | -489.819941 | -489.861815 | 28.604 | COC1=CON=NC1=O | COc1connc1=O | false | CCC1CCCCC1C | O=c1cconn1 | 128.087 | 27.12 | -0.5616 | 5 | 0 |
54,033 | 2.26899 | 1.54838 | 0.96334 | 1.0546 | 75.02 | -0.246 | -0.0109 | 0.235 | 1,198.5486 | 0.148526 | -435.27774 | -435.268855 | -435.267911 | -435.311831 | 33.177 | NC(=N)N(C=O)C1CC1 | N=C(N)N(C=O)C1CC1 | false | CCC(C(C)C)C1CC1 | C1CC1 | 127.147 | 32.8391 | -0.49933 | 2 | 2 |
90,531 | 4.39026 | 1.03515 | 0.9628 | 4.4763 | 76.53 | -0.2614 | 0.025 | 0.2864 | 1,246.569 | 0.148098 | -401.934438 | -401.926289 | -401.925344 | -401.967542 | 30.673 | CC1OC2C(CC12)C#N | CC1OC2C(C#N)CC12 | false | CCC1CC2C(C)CC12 | C1CC2OCC12 | 123.155 | 31.545 | 0.93338 | 2 | 0 |
125,454 | 2.56977 | 1.48325 | 0.94599 | 5.0318 | 67.62 | -0.2536 | -0.0572 | 0.1964 | 1,151.1869 | 0.101266 | -470.054406 | -470.046405 | -470.045461 | -470.087212 | 28.677 | CC1=NC(O)=NN1C=O | Cc1nc(O)nn1C=O | false | CCC1CC(C)CC1C | c1nc[nH]n1 | 127.103 | 28.5723 | -0.66958 | 5 | 1 |
9,753 | 3.56583 | 1.65097 | 1.52339 | 1.9266 | 64.12 | -0.2515 | 0.0116 | 0.2631 | 898.085 | 0.142722 | -401.013469 | -401.005624 | -401.00468 | -401.045797 | 28.983 | CC1(CO)COC=N1 | CC1(CO)COC=N1 | true | CCC1(C)CCCC1 | C1=NCCO1 | 115.132 | 29.9348 | -0.2041 | 3 | 1 |
42,310 | 3.43329 | 1.23942 | 0.92101 | 5.3026 | 77.44 | -0.2342 | -0.0558 | 0.1785 | 1,192.6958 | 0.11375 | -416.853246 | -416.845166 | -416.844222 | -416.88669 | 28.666 | O=C(C#N)N1CCC=C1 | N#CC(=O)N1C=CCC1 | false | CCC(C)C1CCCC1 | C1=CNCC1 | 122.127 | 31.083 | 0.25598 | 2 | 0 |
101,181 | 3.60731 | 0.9379 | 0.86998 | 1.4455 | 78.74 | -0.2348 | 0.0659 | 0.3008 | 1,423.5386 | 0.181281 | -424.14998 | -424.140812 | -424.139868 | -424.184389 | 34.587 | CCC(O)C1C2CC1O2 | CCC(O)C1C2CC1O2 | true | CCC(C)C1C2CC1C2 | C1C2CC1O2 | 128.171 | 33.0658 | 0.5446 | 2 | 1 |
73,709 | 2.71905 | 1.91457 | 1.32824 | 2.0054 | 73.85 | -0.2455 | 0.0649 | 0.3105 | 978.6875 | 0.161428 | -422.977822 | -422.970904 | -422.96996 | -423.008672 | 29.394 | OC12CCCC3C1OC23 | OC12CCCC3C1OC32 | false | CC12CCCC3C1CC32 | C1CC2C3OC2C3C1 | 126.155 | 30.9518 | 0.2986 | 2 | 1 |
105,499 | 1.98222 | 1.6025 | 1.2093 | 2.9978 | 71.45 | -0.2422 | -0.0277 | 0.2145 | 1,131.8307 | 0.155864 | -460.142172 | -460.132239 | -460.131294 | -460.177703 | 34.651 | COC1(COC1)C(C)=O | COC1(C(C)=O)COC1 | false | CCC1(C(C)C)CCC1 | C1COC1 | 130.143 | 31.24 | -0.0092 | 3 | 0 |
65,618 | 3.28198 | 1.33675 | 1.21244 | 2.8541 | 72.69 | -0.2537 | 0.014 | 0.2677 | 1,063.3517 | 0.136236 | -417.970817 | -417.962732 | -417.961788 | -418.003383 | 30.559 | CC1(NC2COC12)C#N | CC1(C#N)NC2COC21 | false | CCC1(C)CC2CCC21 | C1OC2CNC12 | 124.143 | 30.6817 | -0.36072 | 3 | 1 |
85,556 | 2.75707 | 1.31842 | 0.9659 | 4.0068 | 82.69 | -0.2355 | 0.0163 | 0.2518 | 1,255.3196 | 0.171511 | -403.210153 | -403.201032 | -403.200088 | -403.244362 | 34.232 | CC1NC(=O)CC=C1C | CC1=CCC(=O)NC1C | false | CC1CCC(C)C(C)C1 | O=C1CC=CCN1 | 125.171 | 35.9787 | 0.8411 | 1 | 1 |
117,269 | 4.5778 | 0.74348 | 0.69819 | 2.5428 | 72.2 | -0.2377 | -0.0189 | 0.2189 | 1,630.8258 | 0.157188 | -460.146368 | -460.136484 | -460.13554 | -460.183248 | 33.725 | OCCC(=O)C1CCO1 | O=C(CCO)C1CCO1 | false | CCCC(C)C1CCC1 | C1COC1 | 130.143 | 31.0668 | -0.2732 | 3 | 1 |
2,439 | 4.41983 | 3.68248 | 2.90187 | 1.9921 | 56.02 | -0.2483 | 0.0166 | 0.2649 | 537.4677 | 0.116975 | -324.568597 | -324.563663 | -324.562719 | -324.596956 | 20.087 | C1C2CC1N=CO2 | C1=NC2CC(C2)O1 | false | C1CC2CC(C1)C2 | C1=NC2CC(C2)O1 | 97.117 | 26.387 | 0.5759 | 2 | 0 |
106,585 | 2.67821 | 1.42247 | 1.26081 | 0.9295 | 75.68 | -0.2338 | 0.0056 | 0.2395 | 1,079.8656 | 0.159661 | -422.985142 | -422.976985 | -422.976041 | -423.01776 | 32.385 | OCC12CC(C=C1)C2O | OCC12C=CC(C1)C2O | false | CCC12CCC(C1)C2C | C1=CC2CC1C2 | 126.155 | 32.7726 | -0.0843 | 2 | 2 |
45,984 | 2.85551 | 1.33516 | 0.98482 | 2.6845 | 76.35 | -0.2478 | -0.0624 | 0.1854 | 1,168.5961 | 0.136454 | -421.873872 | -421.865804 | -421.86486 | -421.907448 | 29.94 | O=C1CCC(=O)C=CC1 | O=C1C=CCC(=O)CC1 | false | CC1CCCC(C)CC1 | O=C1C=CCC(=O)CC1 | 124.139 | 33.005 | 0.8647 | 2 | 0 |
23,350 | 5.10491 | 0.81499 | 0.7846 | 2.1284 | 76.52 | -0.2412 | 0.0093 | 0.2504 | 1,458.5151 | 0.146254 | -439.005718 | -438.997034 | -438.996089 | -439.03977 | 32.134 | ON=C1CC(C1)C1CO1 | ON=C1CC(C2CO2)C1 | false | CCC1CC(C2CC2)C1 | N=C1CC(C2CO2)C1 | 127.143 | 31.6855 | 0.6254 | 3 | 1 |
114,501 | 2.77179 | 1.41293 | 1.10147 | 3.6176 | 73.7 | -0.2554 | 0.0257 | 0.2811 | 1,139.5911 | 0.147435 | -439.052751 | -439.044515 | -439.04357 | -439.086047 | 30.65 | COC1CC2OC(=N)C12 | COC1CC2OC(=N)C12 | true | CCC1CC2CC(C)C12 | N=C1OC2CCC12 | 127.143 | 31.5037 | 0.39737 | 3 | 1 |
12,163 | 3.63806 | 1.57622 | 1.20847 | 3.845 | 56.11 | -0.2721 | -0.0251 | 0.247 | 929.9851 | 0.084025 | -414.677051 | -414.669646 | -414.668702 | -414.709157 | 25.816 | NC1C(OC1=O)C#N | N#CC1OC(=O)C1N | false | CCC1CC(C)C1C | O=C1CCO1 | 112.088 | 23.4684 | -1.23732 | 4 | 1 |
127,969 | 2.86813 | 1.38931 | 0.94139 | 4.1964 | 69.59 | -0.241 | -0.0388 | 0.2022 | 1,168.3036 | 0.100501 | -470.020632 | -470.0124 | -470.011456 | -470.054389 | 28.186 | CN=C1OC=NN1C=O | CN=c1ocnn1C=O | false | CCC1CCCC1CC | N=c1[nH]nco1 | 127.103 | 28.1285 | -0.9551 | 5 | 0 |
15,634 | 3.06355 | 1.6663 | 1.2176 | 1.2721 | 77.49 | -0.2295 | 0.0281 | 0.2575 | 1,061.4645 | 0.177344 | -349.023997 | -349.01536 | -349.014416 | -349.05727 | 32.123 | CCC1=CCCC1O | CCC1=CCCC1O | true | CCC1CCCC1C | C1=CCCC1 | 112.172 | 33.6148 | 1.4775 | 1 | 1 |
56,821 | 2.30083 | 1.22137 | 0.92591 | 1.438 | 84.82 | -0.2587 | 0.0337 | 0.2925 | 1,343.0309 | 0.179396 | -387.038294 | -387.027594 | -387.02665 | -387.074216 | 39.028 | CC1C(C)C1C(O)C#C | C#CC(O)C1C(C)C1C | false | CCC(C)C1C(C)C1C | C1CC1 | 124.183 | 36.6578 | 0.8825 | 1 | 1 |
40,202 | 2.92468 | 1.51989 | 1.22201 | 1.7445 | 81.06 | -0.2526 | 0.0738 | 0.3264 | 1,092.2712 | 0.184421 | -387.076535 | -387.0688 | -387.067856 | -387.108917 | 31.073 | C1OC11CCC2CCC12 | C1CC2C1CCC21CO1 | false | C1CC2C1CCC21CC1 | C1CC2C1CCC21CO1 | 124.183 | 34.131 | 1.5754 | 1 | 0 |
50,479 | 4.23011 | 0.87936 | 0.75783 | 2.636 | 86.82 | -0.2368 | -0.042 | 0.1948 | 1,445.6904 | 0.134715 | -384.684953 | -384.67624 | -384.675296 | -384.719161 | 31.817 | O=CC1CCC(=C1)C#C | C#CC1=CC(C=O)CC1 | false | CCC1CCC(CC)C1 | C1=CCCC1 | 120.151 | 35.704 | 1.1549 | 1 | 0 |
6,718 | 6.30961 | 0.67152 | 0.63447 | 3.4669 | 73.18 | -0.2467 | -0.0182 | 0.2285 | 1,738.8044 | 0.173915 | -386.15587 | -386.145835 | -386.144891 | -386.191879 | 34.781 | CC(O)CCCC=O | CC(O)CCCC=O | true | CCCCCC(C)C | 116.16 | 31.5958 | 0.7364 | 2 | 1 | |
21,264 | 5.62771 | 1.68469 | 1.30725 | 4.9722 | 59.06 | -0.2591 | -0.0843 | 0.1747 | 859.6829 | 0.083473 | -410.782488 | -410.775771 | -410.774827 | -410.813662 | 23.5 | COC1=CN=NN=N1 | COc1cnnnn1 | false | CCC1CCCCC1 | c1cnnnn1 | 112.092 | 24.174 | -0.7248 | 5 | 0 |
39,135 | 3.47234 | 1.33066 | 1.20364 | 1.3984 | 73.67 | -0.2364 | 0.0685 | 0.3049 | 1,079.3545 | 0.160635 | -422.983612 | -422.976069 | -422.975125 | -423.016191 | 29.287 | C1C2OCC3(COC3)C12 | C1C2OCC3(COC3)C12 | true | C1CC2(C1)CCC1CC12 | C1C2OCC3(COC3)C12 | 126.155 | 31.099 | 0.4217 | 2 | 0 |
27,692 | 2.98049 | 1.25505 | 0.88805 | 2.2433 | 86.32 | -0.1843 | 0.0059 | 0.1902 | 1,265.0875 | 0.122981 | -400.763881 | -400.754694 | -400.75375 | -400.797745 | 33.919 | CC1=CC(O)=C(N1)C#C | C#Cc1[nH]c(C)cc1O | false | CCC1CC(C)CC1C | c1cc[nH]c1 | 121.139 | 35.1295 | 1.01002 | 1 | 2 |
45,145 | 2.86737 | 1.65092 | 1.22308 | 3.4407 | 76.23 | -0.2314 | -0.003 | 0.2284 | 1,038.4599 | 0.148019 | -401.924016 | -401.916472 | -401.915528 | -401.956078 | 29.801 | O=C1CC2CC3(CC3)N12 | O=C1CC2CC3(CC3)N12 | true | CC1CC2CC3(CC3)C12 | O=C1CC2CC3(CC3)N12 | 123.155 | 31.833 | 0.5236 | 1 | 0 |
116,864 | 3.79145 | 0.58066 | 0.57087 | 0.9249 | 93.56 | -0.2411 | 0.0414 | 0.2825 | 2,129.8597 | 0.201638 | -388.259659 | -388.247892 | -388.246948 | -388.29823 | 41.307 | COCC#CC(C)(C)C | COCC#CC(C)(C)C | true | CCCCCC(C)(C)C | 126.199 | 39.107 | 1.6823 | 1 | 0 | |
30,791 | 2.27726 | 1.37618 | 0.88731 | 2.3834 | 72.93 | -0.194 | 0.0391 | 0.2332 | 1,274.8001 | 0.136116 | -455.189318 | -455.180171 | -455.179226 | -455.223444 | 33.289 | CC1=C(CO)NC(O)=N1 | Cc1nc(O)[nH]c1CO | false | CCC1CC(C)CC1C | c1c[nH]cn1 | 128.131 | 30.9123 | -0.08398 | 3 | 3 |
9,533 | 2.8086 | 1.91337 | 1.60992 | 1.631 | 65.48 | -0.2524 | 0.0196 | 0.272 | 893.2545 | 0.140682 | -400.986161 | -400.97769 | -400.976746 | -401.018989 | 30.446 | COC1(C)COC1=N | COC1(C)COC1=N | true | CCC1(C)CCC1C | N=C1CCO1 | 115.132 | 29.0927 | 0.39897 | 3 | 1 |
105,506 | 2.05187 | 1.65295 | 1.10935 | 5.9475 | 67.35 | -0.2528 | 0.0181 | 0.2709 | 1,118.4866 | 0.148446 | -476.228332 | -476.219639 | -476.218695 | -476.262265 | 31.816 | [NH3+]CC1(COC1)C([O-])=O | [NH3+]CC1(C(=O)[O-])COC1 | false | CCC1(C(C)C)CCC1 | C1COC1 | 131.131 | 26.0141 | -3.0052 | 3 | 1 |
4,575 | 5.63823 | 1.49982 | 1.19478 | 2.7228 | 76.66 | -0.2052 | -0.0122 | 0.193 | 991.7154 | 0.132453 | -342.852486 | -342.84499 | -342.844045 | -342.884484 | 28.187 | CC1=NC=C(N)C=C1 | Cc1ccc(N)cn1 | false | CC1CCC(C)CC1 | c1ccncc1 | 108.144 | 33.3864 | 0.97222 | 2 | 1 |
45,458 | 2.72529 | 1.69227 | 1.19681 | 3.6324 | 68.51 | -0.216 | -0.0969 | 0.1191 | 1,013.3514 | 0.124741 | -437.88423 | -437.876778 | -437.875834 | -437.916704 | 28.013 | O=C1CN2CCC2C1=O | O=C1CN2CCC2C1=O | true | CC1CC2CCC2C1C | O=C1CN2CCC2C1=O | 125.127 | 29.992 | -0.7875 | 3 | 0 |
22,439 | 2.5663 | 1.22366 | 0.83359 | 9.3767 | 78.89 | -0.1954 | -0.0539 | 0.1415 | 1,304.5133 | 0.111276 | -450.098345 | -450.08865 | -450.087706 | -450.133156 | 33.648 | CNC(=[NH2+])C(=N[O-])C#N | CNC(=[NH2+])C(C#N)=N[O-] | false | CCC(C)C(CC)CC | 126.119 | 32.4071 | -2.17422 | 3 | 2 | |
17,192 | 5.14152 | 1.59341 | 1.43372 | 2.6462 | 69.28 | -0.237 | 0.078 | 0.3149 | 913.1917 | 0.141998 | -363.753282 | -363.746276 | -363.745332 | -363.784078 | 27.694 | CC1C2OC1C21CN1 | CC1C2OC1C21CN1 | true | CC1C2CC1C21CC1 | C1C2OC1C21CN1 | 111.144 | 28.5587 | -0.2545 | 2 | 1 |
70,147 | 2.53658 | 1.47679 | 1.12635 | 0.4118 | 92.12 | -0.2222 | 0.0275 | 0.2497 | 1,201.296 | 0.207956 | -351.162753 | -351.154214 | -351.15327 | -351.195418 | 34.608 | CC12CC1C=CCCC2 | CC12CCCC=CC1C2 | false | CC12CCCCCC1C2 | C1=CC2CC2CCC1 | 122.211 | 39.205 | 2.7527 | 0 | 0 |
4,809 | 6.16829 | 1.29404 | 1.12536 | 1.8164 | 59.9 | -0.2158 | 0.0046 | 0.2204 | 1,016.304 | 0.108481 | -415.879777 | -415.872294 | -415.87135 | -415.912048 | 27.022 | NCC1=NC(O)=CO1 | NCc1nc(O)co1 | false | CCC1CCC(C)C1 | c1cocn1 | 114.104 | 26.0592 | -0.1611 | 4 | 2 |
78,485 | 3.09725 | 1.4131 | 1.39501 | 2.1437 | 78.42 | -0.2117 | 0.0873 | 0.299 | 1,056.9997 | 0.17287 | -403.098065 | -403.090511 | -403.089567 | -403.129855 | 30.269 | CN1C2C1C1OCCC21 | CN1C2C3CCOC3C21 | false | CC1C2C3CCCC3C12 | C1CC2C3NC3C2O1 | 125.171 | 33.186 | 0.0877 | 2 | 0 |
126,279 | 3.42567 | 1.15901 | 0.92201 | 1.5155 | 82.33 | -0.2348 | -0.0523 | 0.1825 | 1,272.4234 | 0.136342 | -417.994673 | -417.986407 | -417.985463 | -418.028064 | 30.636 | CCC1=CC(=N)C=NO1 | CCc1cc(=N)cno1 | false | CCC1CCCC(C)C1 | N=c1cconc1 | 124.143 | 31.7357 | 0.71647 | 3 | 1 |
5,122 | 3.298 | 2.01219 | 1.26956 | 1.5699 | 72.14 | -0.1756 | 0.0515 | 0.2271 | 946.7891 | 0.141495 | -363.897709 | -363.888925 | -363.88798 | -363.931155 | 31.174 | CN1C=CC(O)=C1C | Cc1c(O)ccn1C | false | CC1CCC(C)C1C | c1cc[nH]c1 | 111.144 | 31.8148 | 1.03912 | 2 | 1 |
98,501 | 2.39095 | 1.45491 | 0.97979 | 2.1821 | 72.91 | -0.253 | -0.0067 | 0.2463 | 1,193.054 | 0.122155 | -437.851411 | -437.842135 | -437.841191 | -437.885934 | 32.935 | COC(=O)C1(CN1)C#C | C#CC1(C(=O)OC)CN1 | false | CCC(C)C1(CC)CC1 | C1CN1 | 125.127 | 31.5827 | -0.8654 | 3 | 1 |
8,155 | 3.70421 | 1.56537 | 1.32074 | 0.2647 | 81.51 | -0.2495 | 0.082 | 0.3315 | 1,049.5544 | 0.201234 | -313.082578 | -313.074355 | -313.073411 | -313.114711 | 32.571 | CC1CC2CC2(C)C1 | CC1CC2CC2(C)C1 | true | CC1CC2CC2(C)C1 | C1CC2CC2C1 | 110.2 | 34.612 | 2.4425 | 0 | 0 |
99,816 | 1.89434 | 1.4933 | 1.22041 | 4.8694 | 73.71 | -0.2534 | 0.0122 | 0.2657 | 1,146.6494 | 0.145324 | -439.084051 | -439.074066 | -439.073122 | -439.118849 | 36.57 | CCC([NH3+])(C#C)C([O-])=O | C#CC([NH3+])(CC)C(=O)[O-] | false | CCC(C)(CC)C(C)C | 127.143 | 29.7501 | -2.2398 | 2 | 1 | |
106,263 | 3.04424 | 1.28082 | 1.07904 | 2.0369 | 69.69 | -0.2523 | -0.0102 | 0.2422 | 1,155.0774 | 0.133056 | -458.909665 | -458.900574 | -458.89963 | -458.943867 | 32.929 | CC12CC(CO)(O1)C2=O | CC12CC(CO)(O1)C2=O | true | CCC12CC(C)(C1)C2C | O=C1C2CC1O2 | 128.127 | 28.9308 | -0.5208 | 3 | 1 |
23,849 | 5.73175 | 1.60945 | 1.2566 | 4.4018 | 52.05 | -0.279 | -0.1008 | 0.1782 | 828.8818 | 0.059651 | -458.559961 | -458.554006 | -458.553062 | -458.590317 | 21.887 | FC1=NOC(=O)C=C1 | O=c1ccc(F)no1 | false | CC1CCC(C)CC1 | O=c1cccno1 | 115.063 | 22.731 | 0.1739 | 3 | 0 |
132,675 | 3.22409 | 1.37103 | 0.96196 | 1.2663 | 64.24 | -0.2184 | -0.0221 | 0.1963 | 1,087.4341 | 0.089805 | -497.92339 | -497.916269 | -497.915324 | -497.954824 | 27.755 | OC1=CC=C(F)N=C1O | Oc1ccc(F)nc1O | false | CC1CCC(C)C(C)C1 | c1ccncc1 | 129.09 | 27.5246 | 0.6319 | 3 | 2 |
99,649 | 2.50549 | 1.18664 | 0.89843 | 3.798 | 77.1 | -0.25 | 0.0245 | 0.2745 | 1,329.927 | 0.158043 | -419.18646 | -419.176631 | -419.175686 | -419.221479 | 35.048 | CNC(C#N)C1OC1C | CNC(C#N)C1OC1C | true | CCC(CC)C1CC1C | C1CO1 | 126.159 | 32.7957 | -0.11472 | 3 | 1 |
42,932 | 3.28317 | 1.14258 | 0.93178 | 1.8355 | 75.41 | -0.2479 | -0.0307 | 0.2172 | 1,227.3987 | 0.122742 | -400.678602 | -400.670349 | -400.669405 | -400.712066 | 30.732 | O=C1C2CN2C1CC#C | C#CCC1C(=O)C2CN12 | false | CCCC1C(C)C2CC12 | O=C1CN2CC12 | 121.139 | 32.739 | -0.3548 | 2 | 0 |
101,120 | 3.27295 | 1.00716 | 0.92632 | 1.7245 | 85.64 | -0.2436 | 0.083 | 0.3266 | 1,414.4125 | 0.204334 | -388.26608 | -388.256284 | -388.25534 | -388.300965 | 36.84 | CCC(C)C12CCC1O2 | CCC(C)C12CCC1O2 | true | CCC(C)C12CCC1C2 | C1CC2OC12 | 126.199 | 36.293 | 1.9639 | 1 | 0 |
69,774 | 2.93922 | 1.44707 | 1.35934 | 1.0568 | 81.94 | -0.2138 | 0.09 | 0.3038 | 1,089.3532 | 0.181867 | -387.077932 | -387.069482 | -387.068538 | -387.110244 | 34.124 | CC12CC1C1CC1(C)O2 | CC12CC1C1CC1(C)O2 | true | CC12CC1C1CC1(C)C2 | C1C2OC3CC3C12 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
78,646 | 2.96144 | 1.5052 | 1.159 | 3.5702 | 72.58 | -0.2365 | 0.0051 | 0.2416 | 1,064.6868 | 0.135018 | -421.795893 | -421.787854 | -421.78691 | -421.828215 | 30.942 | CC12C3C1C(C3O)C2=O | CC12C(=O)C3C(O)C1C32 | false | CC1C2C(C)C3(C)C1C23 | O=C1C2CC3C1C23 | 124.139 | 29.5908 | -0.1879 | 2 | 1 |
123,661 | 4.12856 | 1.67208 | 1.30857 | 5.7964 | 70.15 | -0.2169 | 0.0127 | 0.2296 | 919.77 | 0.116634 | -412.956428 | -412.95027 | -412.949326 | -412.986868 | 24.976 | C1C2NC3=CN=NN3C12 | c1nnn2c1NC1CC12 | false | C1CC2CC3CC3C2C1 | c1nnn2c1NC1CC12 | 122.131 | 31.0867 | 0.017 | 4 | 1 |
40,625 | 3.47157 | 1.13854 | 1.13156 | 1.8434 | 81.61 | -0.2405 | 0.0859 | 0.3265 | 1,207.6302 | 0.184979 | -387.055637 | -387.048028 | -387.047084 | -387.08806 | 30.721 | C1CC1C1C2CCC1O2 | C1CC1C1C2CCC1O2 | true | C1CC1C1C2CCC1C2 | C1CC1C1C2CCC1O2 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
103,898 | 2.29626 | 1.11146 | 1.02047 | 3.3342 | 83.38 | -0.2432 | 0.0272 | 0.2704 | 1,348.7535 | 0.192631 | -404.370729 | -404.360327 | -404.359383 | -404.406675 | 37.84 | CCC1(C)CC1NC=O | CCC1(C)CC1NC=O | true | CCCC1CC1(C)CC | C1CC1 | 127.187 | 36.0027 | 0.921 | 1 | 1 |
5,025 | 3.47783 | 2.25677 | 1.37047 | 5.7604 | 69.26 | -0.1885 | -0.0073 | 0.1812 | 837.3109 | 0.110468 | -378.782073 | -378.775416 | -378.774471 | -378.812486 | 26.371 | NC1=CNC=CC1=O | Nc1c[nH]ccc1=O | false | CC1CCCCC1C | O=c1cc[nH]cc1 | 110.116 | 31.4751 | -0.0429 | 2 | 2 |
33,507 | 2.67034 | 1.20634 | 0.92899 | 3.6553 | 76.38 | -0.2875 | 0.005 | 0.2924 | 1,279.1747 | 0.146749 | -401.922737 | -401.913946 | -401.913002 | -401.956956 | 32.24 | N#CC1(CC2CC2)CO1 | N#CC1(CC2CC2)CO1 | true | CCC1(CC2CC2)CC1 | C1CC1CC1CO1 | 123.155 | 31.637 | 1.07908 | 2 | 0 |
132,481 | 3.25155 | 1.43619 | 0.99618 | 3.1254 | 62.67 | -0.2316 | -0.0482 | 0.1834 | 1,049.0413 | 0.077847 | -513.9424 | -513.935416 | -513.934472 | -513.974042 | 26.313 | OC1=NC=C(F)C(=N)O1 | N=c1oc(O)ncc1F | false | CC1CCC(C)C(C)C1 | N=c1ccnco1 | 130.078 | 23.9805 | -0.00123 | 4 | 2 |
122,268 | 2.66888 | 0.84719 | 0.71691 | 2.885 | 83.72 | -0.2468 | -0.0234 | 0.2234 | 1,674.9215 | 0.192398 | -404.34263 | -404.332298 | -404.331354 | -404.37877 | 37.061 | CCCCC1(CN1)C=O | CCCCC1(C=O)CN1 | false | CCCCC1(CC)CC1 | C1CN1 | 127.187 | 36.3227 | 0.7175 | 2 | 1 |
21,449 | 6.0486 | 1.48008 | 1.18911 | 2.4804 | 63.02 | -0.2154 | 0.0023 | 0.2177 | 928.1903 | 0.098744 | -390.963176 | -390.956532 | -390.955588 | -390.994266 | 24.402 | N=CNC1=CNN=N1 | N=CNc1c[nH]nn1 | false | CCCC1CCCC1 | c1c[nH]nn1 | 111.108 | 28.7891 | -0.17633 | 3 | 3 |
91,813 | 2.34557 | 1.63994 | 1.21353 | 1.3525 | 77.11 | -0.219 | 0.0694 | 0.2884 | 1,110.9415 | 0.181618 | -424.213347 | -424.204296 | -424.203351 | -424.246471 | 35.588 | CC1OC2CC2(O)C1C | CC1OC2CC2(O)C1C | true | CC1CC2CC2(C)C1C | C1CC2CC2O1 | 128.171 | 33.0658 | 0.5446 | 2 | 1 |
31,594 | 3.27314 | 1.12507 | 0.84982 | 1.9662 | 68.84 | -0.1853 | 0.0361 | 0.2214 | 1,294.7343 | 0.125074 | -471.231101 | -471.221886 | -471.220942 | -471.265401 | 33.086 | NC1=C(O)N=C(CO)N1 | Nc1[nH]c(CO)nc1O | false | CCC1CC(C)C(C)C1 | c1c[nH]cn1 | 129.119 | 30.5877 | -0.8102 | 4 | 4 |
56,516 | 2.60203 | 1.24632 | 1.06182 | 2.086 | 72.52 | -0.3157 | -0.0112 | 0.3045 | 1,168.6422 | 0.133386 | -418.031195 | -418.02115 | -418.020206 | -418.065806 | 35.938 | CC(C)(C#N)C(O)C#N | CC(C)(C#N)C(O)C#N | true | CCC(C)C(C)(C)CC | 124.143 | 31.0138 | 0.42066 | 3 | 1 | |
121,117 | 3.10907 | 1.03927 | 0.91733 | 0.5424 | 82.03 | -0.2533 | 0.0833 | 0.3366 | 1,416.8258 | 0.205612 | -425.445408 | -425.435576 | -425.434632 | -425.481 | 36.264 | CCOC1CCC(C)O1 | CCOC1CCC(C)O1 | true | CCCC1CCC(C)C1 | C1CCOC1 | 130.187 | 35.195 | 1.5479 | 2 | 0 |
22,416 | 3.89187 | 0.9087 | 0.82084 | 2.0949 | 77.45 | -0.2393 | 0.008 | 0.2472 | 1,401.6957 | 0.145358 | -439.007754 | -438.998759 | -438.997815 | -439.041913 | 33.931 | ON=C1CC2(CC2O)C1 | ON=C1CC2(C1)CC2O | false | CCC1CC2(C1)CC2C | N=C1CC2(CC2)C1 | 127.143 | 31.5123 | 0.3614 | 3 | 2 |
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