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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
35,388 | 4.15009 | 1.30788 | 1.18878 | 4.8773 | 76.11 | -0.2435 | 0.0297 | 0.2732 | 1,048.4853 | 0.139393 | -380.832207 | -380.825522 | -380.824578 | -380.86341 | 26.958 | N#CC1NC2C3CC2C13 | N#CC1NC2C3CC2C13 | true | CCC1CC2C3CC2C13 | C1NC2C3CC2C13 | 120.155 | 31.4117 | 0.11628 | 2 | 1 |
61,815 | 2.69623 | 1.08992 | 0.89711 | 3.5504 | 72.99 | -0.2728 | 0.0047 | 0.2775 | 1,328.7773 | 0.156014 | -460.169965 | -460.160099 | -460.159155 | -460.205505 | 35.686 | CC(OC=O)C1(O)CC1 | CC(OC=O)C1(O)CC1 | true | CCCC(C)C1(C)CC1 | C1CC1 | 130.143 | 30.7948 | 0.0728 | 3 | 1 |
103,769 | 3.04999 | 1.06647 | 0.93676 | 0.1144 | 93.6 | -0.2455 | 0.0833 | 0.3288 | 1,421.1179 | 0.227958 | -352.343516 | -352.33334 | -352.332395 | -352.378447 | 38.836 | CCC1(C)CC11CCC1 | CCC1(C)CC12CCC2 | false | CCC1(C)CC12CCC2 | C1CC2(C1)CC2 | 124.227 | 39.299 | 2.9767 | 0 | 0 |
80,629 | 2.62794 | 1.55796 | 1.23267 | 0.7227 | 87.57 | -0.2532 | 0.0563 | 0.3094 | 1,102.3368 | 0.183625 | -349.916568 | -349.908337 | -349.907393 | -349.948894 | 33.364 | CC1C2CC(C2)C1C#C | C#CC1C2CC(C2)C1C | false | CCC1C2CC(C2)C1C | C1CC2CC1C2 | 120.195 | 37.701 | 1.9117 | 0 | 0 |
6,200 | 3.81985 | 1.53394 | 1.4336 | 4.3756 | 64.37 | -0.2406 | 0.0348 | 0.2754 | 928.8465 | 0.1423 | -401.050074 | -401.042151 | -401.041207 | -401.082019 | 30.29 | CC1(O)CNC(=O)C1 | CC1(O)CNC(=O)C1 | true | CC1CCC(C)(C)C1 | O=C1CCCN1 | 115.132 | 28.2505 | -0.7427 | 2 | 2 |
44,085 | 3.81892 | 1.4079 | 1.1891 | 3.2836 | 75.82 | -0.2221 | -0.0249 | 0.1973 | 1,049.5491 | 0.148174 | -401.902973 | -401.895649 | -401.894705 | -401.934886 | 29.038 | O=C1CC23CCN2CC13 | O=C1CC23CCN2CC13 | true | CC1CC23CCC2CC13 | O=C1CC23CCN2CC13 | 123.155 | 32.035 | 0.0335 | 2 | 0 |
129,578 | 5.19334 | 1.05076 | 0.87459 | 12.65 | 73.86 | -0.1945 | -0.0132 | 0.1813 | 1,235.1349 | 0.113203 | -446.296056 | -446.287878 | -446.286934 | -446.329114 | 30.174 | NC(N)=[NH+]C1=CN=N[N-]1 | NC(N)=[NH+]c1cnn[n-]1 | false | CC(C)CC1CCCC1 | c1c[n-]nn1 | 126.123 | 29.3565 | -3.5807 | 2 | 3 |
110,660 | 3.43524 | 1.35365 | 1.17403 | 1.9263 | 81.2 | -0.2159 | -0.0367 | 0.1793 | 1,093.4555 | 0.159657 | -385.779605 | -385.771912 | -385.770968 | -385.811806 | 30.657 | OCC1C2C3CC=C1C23 | OCC1C2=CCC3C2C13 | false | CCC1C2CCC3C1C23 | C1=C2CC3C(C1)C23 | 122.167 | 33.7458 | 0.8008 | 1 | 1 |
27,192 | 3.25294 | 1.6474 | 1.23114 | 1.3773 | 76.47 | -0.185 | 0.0212 | 0.2062 | 992.5601 | 0.126037 | -400.707159 | -400.700187 | -400.699243 | -400.738319 | 28.062 | OC1=C2C3CC3N2C=C1 | Oc1ccn2c1C1CC12 | false | CC1CCC2C3CC3C12 | c1cc2n(c1)C1CC21 | 121.139 | 32.4918 | 1.2357 | 2 | 1 |
110,064 | 2.36861 | 1.37881 | 1.1718 | 3.3146 | 73.28 | -0.2451 | 0.0476 | 0.2927 | 1,160.3027 | 0.183829 | -461.367083 | -461.357944 | -461.357 | -461.401015 | 35.247 | OCC1C(O)CCC1O | OCC1C(O)CCC1O | true | CCC1C(C)CCC1C | C1CCCC1 | 132.159 | 31.8234 | -0.8895 | 3 | 3 |
28,569 | 3.77212 | 1.11635 | 0.91848 | 2.0655 | 78.39 | -0.2114 | 0.0055 | 0.217 | 1,273.6249 | 0.13568 | -421.839852 | -421.831638 | -421.830694 | -421.873282 | 30.078 | CC1=CC=C(O1)C1CO1 | Cc1ccc(C2CO2)o1 | false | CC1CCC(C2CC2)C1 | c1coc(C2CO2)c1 | 124.139 | 32.138 | 1.65932 | 2 | 0 |
87,488 | 2.98334 | 1.37027 | 1.12028 | 1.6805 | 76.53 | -0.2335 | 0.0621 | 0.2956 | 1,141.6101 | 0.1575 | -422.927519 | -422.919002 | -422.918058 | -422.960344 | 32.989 | CC1CC11C2OC1C2O | CC1CC12C1OC2C1O | false | CC1C2CC1C21CC1C | C1C2OC1C21CC1 | 126.155 | 30.8818 | 0.1545 | 2 | 1 |
120,805 | 4.46829 | 0.61656 | 0.57962 | 1.8072 | 85.67 | -0.256 | 0.0579 | 0.3139 | 1,918.7503 | 0.180268 | -387.036174 | -387.025754 | -387.02481 | -387.072563 | 37.622 | OCCC1CC1CC#C | C#CCC1CC1CCO | false | CCCC1CC1CCC | C1CC1 | 124.183 | 36.7498 | 1.0282 | 1 | 1 |
52,171 | 3.81017 | 0.88419 | 0.75738 | 3.6692 | 68.13 | -0.2773 | 0.0011 | 0.2784 | 1,433.198 | 0.123265 | -475.038796 | -475.030236 | -475.029292 | -475.073447 | 30.021 | N=C1CC(COC=O)O1 | N=C1CC(COC=O)O1 | true | CCCCC1CC(C)C1 | N=C1CCO1 | 129.115 | 29.2327 | -0.07443 | 4 | 1 |
3,223 | 4.98408 | 2.61012 | 2.24975 | 0.3712 | 67.13 | -0.2032 | 0.0901 | 0.2933 | 671.2039 | 0.148777 | -272.514475 | -272.508201 | -272.507257 | -272.543961 | 25.545 | CC12CC1C1CC21 | CC12CC1C1CC12 | false | CC12CC1C1CC12 | C1C2C1C1CC21 | 94.157 | 27.811 | 1.6623 | 0 | 0 |
922 | 5.82073 | 2.86312 | 1.91913 | 3.9263 | 55.68 | -0.2327 | -0.0614 | 0.1713 | 603.4675 | 0.08157 | -339.489875 | -339.484713 | -339.483769 | -339.51876 | 19.446 | O=C1NC=CN=C1 | O=c1cncc[nH]1 | false | CC1CCCCC1 | O=c1cncc[nH]1 | 96.089 | 24.8577 | -0.2301 | 2 | 1 |
89,519 | 2.29093 | 1.65037 | 1.24872 | 1.3618 | 84.36 | -0.2393 | 0.0746 | 0.3139 | 1,140.906 | 0.206597 | -388.30228 | -388.293524 | -388.29258 | -388.335181 | 34.975 | CC1CC2(C)OCCC12 | CC1CC2(C)OCCC12 | true | CC1CC2(C)CCCC12 | C1CC2CCC2O1 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
62,120 | 4.8365 | 0.62514 | 0.59871 | 3.0173 | 80.78 | -0.2481 | -0.0187 | 0.2294 | 1,867.451 | 0.180157 | -424.220132 | -424.20998 | -424.209035 | -424.256609 | 36.313 | OC(CCC=O)C1CC1 | O=CCCC(O)C1CC1 | false | CCCCC(C)C1CC1 | C1CC1 | 128.171 | 34.0288 | 0.7364 | 2 | 1 |
34,289 | 3.45142 | 1.50667 | 1.34849 | 4.9865 | 72.56 | -0.2708 | -0.0132 | 0.2576 | 968.0879 | 0.126508 | -400.757988 | -400.751157 | -400.750213 | -400.789045 | 27.505 | N#CC12CCC(O1)C=C2 | N#CC12C=CC(CC1)O2 | false | CCC12CCC(CC1)C2 | C1=CC2CCC1O2 | 121.139 | 31.591 | 0.99758 | 2 | 0 |
99,991 | 2.74565 | 1.10774 | 0.96921 | 3.84 | 75.3 | -0.276 | 0.0124 | 0.2884 | 1,301.8434 | 0.16736 | -440.297407 | -440.286584 | -440.285639 | -440.332811 | 39.395 | CCC(C)(O)C(O)C#N | CCC(C)(O)C(O)C#N | true | CCC(C)C(C)(C)CC | 129.159 | 32.5346 | 0.03188 | 3 | 2 | |
124,324 | 4.51018 | 1.10234 | 0.89153 | 1.6833 | 71.85 | -0.2234 | -0.0559 | 0.1674 | 1,239.2354 | 0.112764 | -450.152932 | -450.14453 | -450.143586 | -450.186311 | 30.319 | CC(=O)N1C=C(N)N=N1 | CC(=O)n1cc(N)nn1 | false | CC1CCC(C(C)C)C1 | c1c[nH]nn1 | 126.119 | 30.7349 | -0.4796 | 5 | 1 |
105,811 | 2.56324 | 1.45848 | 1.25738 | 1.5563 | 78.74 | -0.213 | 0.0498 | 0.2628 | 1,121.7949 | 0.168692 | -403.046042 | -403.03712 | -403.036176 | -403.079536 | 33.917 | CCC12C3OC3C1N2C | CCC12C3OC3C1N2C | true | CCC12C(C)C1C1CC12 | N1C2C1C1OC21 | 125.171 | 33.234 | 0.2302 | 2 | 0 |
119,935 | 2.40433 | 1.13273 | 0.99124 | 0.8001 | 78.93 | -0.2311 | 0.0379 | 0.2691 | 1,316.3345 | 0.155506 | -422.960878 | -422.950661 | -422.949717 | -422.996515 | 36.631 | CCOC1C(O)C1C#C | C#CC1C(O)C1OCC | false | CCCC1C(C)C1CC | C1CC1 | 126.155 | 33.7438 | 0.0154 | 2 | 1 |
3,527 | 7.12127 | 2.34871 | 2.28256 | 1.6087 | 64.81 | -0.2262 | 0.0917 | 0.3179 | 651.3883 | 0.137742 | -288.542593 | -288.536815 | -288.53587 | -288.571744 | 23.013 | CC1C2C3CC2N13 | CC1C2C3CC2N13 | true | CC1C2C3CC2C13 | C1C2C3CN2C13 | 95.145 | 26.984 | 0.4612 | 1 | 0 |
102,806 | 2.13408 | 1.02157 | 0.77083 | 3.2883 | 82.68 | -0.2457 | -0.0165 | 0.2292 | 1,545.7912 | 0.20222 | -425.440942 | -425.42967 | -425.428726 | -425.478271 | 40.211 | CCC(CC=O)C(C)O | CCC(CC=O)C(C)O | true | CCCC(CC)C(C)C | 130.187 | 36.1428 | 0.9824 | 2 | 1 | |
34,981 | 2.69375 | 1.65774 | 1.4221 | 1.3197 | 80.75 | -0.2177 | 0.0268 | 0.2445 | 986.7185 | 0.148804 | -364.732919 | -364.725503 | -364.724559 | -364.764465 | 30.205 | C#CC1C2C3CC3CN12 | C#CC1C2C3CC3CN12 | true | CCC1C2CC3CC3C12 | C1C2CN3CC3C12 | 119.167 | 34.712 | 0.3221 | 1 | 0 |
104,576 | 2.28919 | 1.36331 | 1.07837 | 2.6994 | 75.32 | -0.2434 | -0.0158 | 0.2276 | 1,210.2492 | 0.169338 | -440.277097 | -440.267261 | -440.266317 | -440.312348 | 35.885 | CC(=O)CC1(CO)CN1 | CC(=O)CC1(CO)CN1 | true | CCC1(CC(C)C)CC1 | C1CN1 | 129.159 | 33.1175 | -0.7002 | 3 | 2 |
116,024 | 2.38386 | 1.59309 | 1.1625 | 4.533 | 77.08 | -0.214 | -0.0293 | 0.1847 | 1,101.164 | 0.148498 | -439.105798 | -439.097087 | -439.096143 | -439.13931 | 31.944 | COC1CNC=CC1=O | COC1CNC=CC1=O | true | CCC1CCCCC1C | O=C1C=CNCC1 | 127.143 | 32.9467 | -0.3126 | 3 | 1 |
3,109 | 6.0091 | 2.23759 | 1.92176 | 1.9075 | 61.56 | -0.2315 | 0.0154 | 0.2469 | 674.7848 | 0.100829 | -307.234503 | -307.228334 | -307.22739 | -307.264216 | 23.606 | C#CC12CC1CO2 | C#CC12CC1CO2 | true | CCC12CCC1C2 | C1OC2CC12 | 94.113 | 25.623 | 0.4085 | 1 | 0 |
13,719 | 4.81629 | 0.95159 | 0.86994 | 1.7726 | 72.31 | -0.2273 | 0.0752 | 0.3024 | 1,390.3122 | 0.175154 | -386.111635 | -386.102346 | -386.101402 | -386.146251 | 33.533 | CCCOC1CC1O | CCCOC1CC1O | true | CCCCC1CC1C | C1CC1 | 116.16 | 30.6548 | 0.5462 | 2 | 1 |
25,200 | 2.67818 | 1.83618 | 1.14965 | 2.3216 | 75.64 | -0.2581 | -0.0726 | 0.1855 | 993.6474 | 0.104735 | -429.070107 | -429.06292 | -429.061976 | -429.102387 | 26.647 | N=C1NC=NC=NC1=N | N=c1ncnc[nH]c1=N | false | CC1CCCCCC1C | N=c1ncnc[nH]c1=N | 123.119 | 28.0921 | -1.23636 | 4 | 3 |
55,393 | 3.40438 | 1.22015 | 0.94558 | 3.1496 | 73.66 | -0.2414 | 0.0166 | 0.258 | 1,217.4222 | 0.148489 | -439.127345 | -439.118806 | -439.117862 | -439.161141 | 32.012 | NC(=O)C1CC=CCO1 | NC(=O)C1CC=CCO1 | true | CC(C)C1CCCCC1 | C1=CCOCC1 | 127.143 | 32.6914 | -0.1832 | 2 | 1 |
29,344 | 1.97083 | 1.85213 | 0.96626 | 0.1621 | 84.77 | -0.2105 | -0.0001 | 0.2103 | 1,198.2845 | 0.133969 | -384.707684 | -384.698455 | -384.697511 | -384.741615 | 33.644 | CC1=COC(C)=C1C#C | C#Cc1c(C)coc1C | false | CCC1C(C)CCC1C | c1ccoc1 | 120.151 | 36.117 | 1.87774 | 1 | 0 |
79,325 | 3.72398 | 1.24049 | 1.17661 | 2.5734 | 66.78 | -0.2507 | -0.0335 | 0.2172 | 1,051.2826 | 0.112097 | -457.701006 | -457.693744 | -457.6928 | -457.73304 | 27.674 | OC1C2C3OC1C23C=O | O=CC12C3OC1C2C3O | false | CCC12C3CC1C2C3C | C1C2OC3C1C23 | 126.111 | 26.6548 | -1.0566 | 3 | 1 |
40,933 | 3.87392 | 1.34294 | 1.21206 | 2.4769 | 67.46 | -0.2492 | 0.0484 | 0.2975 | 1,040.5995 | 0.136069 | -458.88781 | -458.880512 | -458.879568 | -458.919982 | 27.636 | C1OC2C1OC21COC1 | C1OC2C1OC21COC1 | true | C1CC2(C1)CC1CCC12 | C1OC2C1OC21COC1 | 128.127 | 28.163 | -0.447 | 3 | 0 |
7,313 | 3.9569 | 1.20513 | 0.99653 | 3.959 | 67.16 | -0.2438 | -0.0309 | 0.2129 | 1,163.8872 | 0.13906 | -401.035471 | -401.025972 | -401.025028 | -401.070871 | 31.858 | CN(CC=O)C(C)=O | CC(=O)N(C)CC=O | false | CCCC(C)C(C)C | 115.132 | 29.375 | -0.3364 | 2 | 0 | |
85,582 | 2.88796 | 1.47603 | 1.02092 | 1.7091 | 67.1 | -0.2537 | -0.0466 | 0.207 | 1,118.5573 | 0.123505 | -475.051955 | -475.043663 | -475.042719 | -475.085441 | 30.282 | CC1OC(=N)OCC1=O | CC1OC(=N)OCC1=O | true | CC1CCC(C)C(C)C1 | N=C1OCC(=O)CO1 | 129.115 | 29.2327 | -0.07443 | 4 | 1 |
129,586 | 3.7558 | 1.29752 | 1.04922 | 2.0281 | 66.97 | -0.2661 | -0.0716 | 0.1945 | 1,096.8548 | 0.112747 | -450.05151 | -450.043808 | -450.042864 | -450.084897 | 28.592 | NC1(CC1)C1=NON=N1 | NC1(c2nnon2)CC1 | false | CC1(C2CCCC2)CC1 | C1CC1c1nnon1 | 126.119 | 27.1924 | -0.5876 | 5 | 1 |
80,252 | 2.49025 | 1.66954 | 1.30362 | 3.319 | 60.68 | -0.2684 | -0.0015 | 0.2669 | 973.1228 | 0.112986 | -494.901448 | -494.894065 | -494.89312 | -494.933081 | 28.82 | OC1C2OC(=O)C1C2O | O=C1OC2C(O)C1C2O | false | CC1CC2C(C)C1C2C | O=C1OC2CC1C2 | 130.099 | 25.3836 | -1.7366 | 4 | 2 |
99,081 | 3.28341 | 0.77034 | 0.68426 | 1.6458 | 80.09 | -0.2505 | -0.023 | 0.2275 | 1,711.0626 | 0.178096 | -424.269867 | -424.258863 | -424.257919 | -424.307701 | 37.848 | CCC(=O)CC(C)C=O | CCC(=O)CC(C)C=O | true | CCC(C)CC(C)CC | 128.171 | 35.143 | 1.1906 | 2 | 0 | |
107,970 | 2.68698 | 1.3379 | 1.2962 | 1.9432 | 86.39 | -0.2216 | 0.086 | 0.3076 | 1,164.7626 | 0.193515 | -367.132038 | -367.123151 | -367.122206 | -367.165345 | 34.596 | CCC12CN3C1CC23C | CCC12CN3C1CC32C | false | CCC12CC3C1CC32C | C1C2C3CN2C13 | 123.199 | 36.24 | 1.243 | 1 | 0 |
96,917 | 4.84721 | 1.14171 | 1.10543 | 1.9887 | 81.02 | -0.2541 | 0.0115 | 0.2656 | 1,163.7169 | 0.147283 | -401.815282 | -401.807593 | -401.806649 | -401.847625 | 29.886 | CN=C1OC23CC(C2)C13 | CN=C1OC23CC(C2)C13 | true | CCC1CC23CC(C2)C13 | N=C1OC23CC(C2)C13 | 123.155 | 33.389 | 0.8235 | 2 | 0 |
104,954 | 2.89801 | 0.83036 | 0.7026 | 3.7828 | 74.83 | -0.272 | -0.0706 | 0.2014 | 1,554.9602 | 0.109355 | -457.702632 | -457.693138 | -457.692194 | -457.738717 | 32.069 | OCC1(CO1)C#CC=O | O=CC#CC1(CO)CO1 | false | CCCCC1(CC)CC1 | C1CO1 | 126.111 | 29.6088 | -1.05 | 3 | 1 |
125,269 | 5.07582 | 1.19022 | 0.97576 | 2.9157 | 82.54 | -0.197 | 0.0009 | 0.1978 | 1,182.9257 | 0.13902 | -380.902884 | -380.895511 | -380.894566 | -380.934502 | 28.74 | CC1=CC2=C(C1)NN=C2 | CC1=Cc2cn[nH]c2C1 | false | CC1CC2CCCC2C1 | C1=Cc2cn[nH]c2C1 | 120.155 | 35.9427 | 1.3691 | 1 | 1 |
45,160 | 3.03096 | 1.85745 | 1.61254 | 3.5079 | 72.98 | -0.237 | 0.0175 | 0.2545 | 883.5896 | 0.140404 | -418.01719 | -418.010988 | -418.010044 | -418.047584 | 26.038 | N=C1OC2CC3C1N3C2 | N=C1OC2CC3C1N3C2 | true | CC1CC2CC3C(C2)C13 | N=C1OC2CC3C1N3C2 | 124.143 | 31.4987 | -0.18103 | 3 | 1 |
107,380 | 3.44017 | 1.1627 | 0.97869 | 3.9949 | 67.79 | -0.2711 | 0.0059 | 0.277 | 1,189.9838 | 0.136024 | -458.986438 | -458.978389 | -458.977445 | -459.019352 | 30.474 | OCC12CC1OC(=O)C2 | O=C1CC2(CO)CC2O1 | false | CCC12CC(C)CC1C2 | O=C1CC2CC2O1 | 128.127 | 28.6328 | -0.3157 | 3 | 1 |
80,271 | 2.80617 | 1.63275 | 1.4298 | 3.1337 | 73.16 | -0.2391 | -0.0375 | 0.2016 | 956.5639 | 0.125496 | -437.874801 | -437.8673 | -437.866356 | -437.906914 | 29.086 | OC1C2OC(=N)C=CC12 | N=C1C=CC2C(O)C2O1 | false | CC1CCC2C(C)C2C1 | N=C1C=CC2CC2O1 | 125.127 | 31.2365 | -0.09063 | 3 | 2 |
35,303 | 5.89599 | 0.95153 | 0.89653 | 1.681 | 84.74 | -0.229 | 0.019 | 0.248 | 1,277.0021 | 0.12259 | -363.496307 | -363.487927 | -363.486982 | -363.529137 | 32.305 | C#CC1CC2(NC12)C#C | C#CC1CC2(C#C)NC12 | false | CCC1CC2(CC)CC12 | C1CC2NC12 | 117.151 | 35.4277 | -0.0167 | 1 | 1 |
18,151 | 3.20606 | 2.02236 | 1.59038 | 2.8425 | 68.34 | -0.2379 | -0.0256 | 0.2123 | 851.4182 | 0.14114 | -363.815329 | -363.807627 | -363.806683 | -363.847608 | 28.231 | CN1C2CC(C=O)C12 | CN1C2CC(C=O)C21 | false | CCC1CC2C(C)C12 | C1CC2NC12 | 111.144 | 29.51 | -0.1122 | 2 | 0 |
108,823 | 3.2176 | 1.00268 | 0.84425 | 2.9331 | 81.17 | -0.2493 | 0.0031 | 0.2524 | 1,428.031 | 0.182537 | -424.242894 | -424.233443 | -424.232499 | -424.277472 | 35.717 | CCC1=CC(O)C(O)C1 | CCC1=CC(O)C(O)C1 | true | CCC1CC(C)C(C)C1 | C1=CCCC1 | 128.171 | 35.0046 | 0.4483 | 2 | 2 |
69,418 | 4.66678 | 0.91211 | 0.86209 | 1.4724 | 81.59 | -0.2349 | 0.0501 | 0.285 | 1,393.1091 | 0.156958 | -385.821849 | -385.81284 | -385.811896 | -385.855669 | 34.259 | CC12CC1C(CC#C)O2 | C#CCC1OC2(C)CC12 | false | CCCC1CC2(C)CC12 | C1OC2CC12 | 122.167 | 34.835 | 1.1871 | 1 | 0 |
88,180 | 3.18797 | 1.16304 | 1.01758 | 0.3328 | 93.41 | -0.2178 | 0.032 | 0.2498 | 1,303.219 | 0.207439 | -351.170597 | -351.16184 | -351.160896 | -351.203716 | 34.865 | CC1CC11CCCC=C1 | CC1CC12C=CCCC2 | false | CC1CC12CCCCC2 | C1=CC2(CCC1)CC2 | 122.211 | 39.205 | 2.7527 | 0 | 0 |
48,854 | 2.91696 | 1.40945 | 1.16148 | 2.5821 | 72.59 | -0.2358 | -0.0294 | 0.2064 | 1,088.5981 | 0.14851 | -439.062789 | -439.054933 | -439.053988 | -439.095306 | 29.92 | O=CC12CN1CCOC2 | O=CC12COCCN1C2 | false | CCC12CCCCC1C2 | C1CN2CC2CO1 | 127.143 | 31.187 | -0.7301 | 3 | 0 |
95,633 | 2.25158 | 1.54787 | 1.06381 | 4.3962 | 78.25 | -0.2545 | 0.0153 | 0.2698 | 1,195.6437 | 0.183281 | -424.279657 | -424.270593 | -424.269649 | -424.313395 | 34.304 | CC1CCOC(=O)C1C | CC1CCOC(=O)C1C | true | CC1CCCC(C)C1C | O=C1CCCCO1 | 128.171 | 33.904 | 1.2055 | 2 | 0 |
52,677 | 2.74327 | 0.96792 | 0.86112 | 2.48 | 80.27 | -0.2527 | 0.0411 | 0.2938 | 1,450.3741 | 0.156171 | -422.981174 | -422.970822 | -422.969877 | -423.018159 | 37.091 | CC#CC(O)C1(O)CC1 | CC#CC(O)C1(O)CC1 | true | CCCC(C)C1(C)CC1 | C1CC1 | 126.155 | 33.6406 | -0.1045 | 2 | 2 |
91,161 | 2.80095 | 1.64004 | 1.5263 | 2.6406 | 72.68 | -0.2309 | -0.0149 | 0.2159 | 951.4837 | 0.136744 | -421.838039 | -421.830741 | -421.829797 | -421.869517 | 28.993 | CC1OC2C=CC1C2=O | CC1OC2C=CC1C2=O | true | CC1CC2CCC1C2C | O=C1C2C=CC1OC2 | 124.139 | 31.972 | 0.5288 | 2 | 0 |
107,630 | 2.15605 | 1.49191 | 1.17917 | 1.796 | 84.38 | -0.2497 | 0.0804 | 0.3302 | 1,214.5324 | 0.205976 | -388.305685 | -388.296397 | -388.295453 | -388.339513 | 35.864 | CCC12OC1CCC2C | CCC12OC1CCC2C | true | CCC12CC1CCC2C | C1CC2OC2C1 | 126.199 | 36.293 | 1.9639 | 1 | 0 |
100,605 | 2.48429 | 1.12855 | 0.81709 | 0.7292 | 72.38 | -0.2579 | -0.0304 | 0.2275 | 1,402.1409 | 0.144322 | -476.240824 | -476.230465 | -476.229521 | -476.277629 | 35.015 | COC(C)C(=O)OC=N | COC(C)C(=O)OC=N | true | CCCC(C)C(C)CC | 131.131 | 31.3467 | 0.17157 | 4 | 1 | |
10,461 | 2.94281 | 1.6162 | 1.17679 | 2.7994 | 64.1 | -0.2538 | -0.0308 | 0.223 | 992.8123 | 0.103312 | -382.484812 | -382.476555 | -382.475611 | -382.518325 | 28.959 | O=CCC1(CO1)C#C | C#CC1(CC=O)CO1 | false | CCCC1(CC)CC1 | C1CO1 | 110.112 | 28.197 | -0.0224 | 2 | 0 |
102,624 | 1.86679 | 1.21456 | 0.91656 | 2.7605 | 71.76 | -0.2613 | 0.05 | 0.3114 | 1,380.9603 | 0.169299 | -477.471312 | -477.460723 | -477.459778 | -477.507821 | 37.697 | CCC(CO)OC(N)=O | CCC(CO)OC(N)=O | true | CCC(CC)CC(C)C | 133.147 | 31.8332 | -0.1474 | 3 | 2 | |
41,681 | 3.80618 | 1.46563 | 1.24034 | 1.4511 | 79.63 | -0.2122 | 0.0202 | 0.2323 | 1,038.4895 | 0.162109 | -385.890194 | -385.88327 | -385.882326 | -385.921185 | 28.594 | C1CC23CC=CC2C3O1 | C1=CC2C3OCCC23C1 | false | C1CC2C3CCCC23C1 | C1=CC2C3OCCC23C1 | 122.167 | 34.037 | 1.3514 | 1 | 0 |
13,421 | 3.16698 | 1.18947 | 1.08627 | 0.2271 | 84.96 | -0.2227 | 0.0568 | 0.2795 | 1,238.4522 | 0.174815 | -311.844639 | -311.834626 | -311.833682 | -311.881319 | 34.837 | CC#CC1C(C)C1C | CC#CC1C(C)C1C | true | CCCC1C(C)C1C | C1CC1 | 108.184 | 35.268 | 1.9117 | 0 | 0 |
2,883 | 6.56552 | 1.91412 | 1.60177 | 4.302 | 62.75 | -0.2647 | 0.0006 | 0.2654 | 755.4208 | 0.11541 | -287.469473 | -287.463234 | -287.46229 | -287.499782 | 22.858 | N#CC1CCC=C1 | N#CC1C=CCC1 | false | CCC1CCCC1 | C1=CCCC1 | 93.129 | 27.477 | 1.47618 | 1 | 0 |
39,333 | 2.75754 | 1.76186 | 1.29843 | 1.6206 | 81.06 | -0.2392 | 0.0858 | 0.3249 | 1,039.4198 | 0.186001 | -387.101324 | -387.093952 | -387.093008 | -387.133011 | 30.155 | C1C2COC3CCCC123 | C1CC2OCC3CC32C1 | false | C1CC2CCC3CC23C1 | C1CC2OCC3CC32C1 | 124.183 | 34.131 | 1.5754 | 1 | 0 |
87,059 | 2.47404 | 1.38028 | 1.10694 | 2.3067 | 79.22 | -0.2342 | 0.0304 | 0.2647 | 1,169.3345 | 0.144838 | -401.853046 | -401.843883 | -401.842939 | -401.886911 | 34.054 | CN1CC1(C#C)C1CO1 | C#CC1(C2CO2)CN1C | false | CCC1(C2CC2)CC1C | C1NC1C1CO1 | 123.155 | 33.934 | -0.2974 | 2 | 0 |
110,523 | 2.74466 | 1.40933 | 1.1852 | 3.0346 | 78.7 | -0.2416 | 0.0887 | 0.3303 | 1,129.8506 | 0.171655 | -403.084794 | -403.076574 | -403.07563 | -403.11741 | 32.212 | CC12C3CC1C(CO)N23 | CC12C3CC1N2C3CO | false | CCC1C2CC3C1C23C | C1C2CN3C1C23 | 125.171 | 33.0128 | -0.1763 | 2 | 1 |
29,739 | 3.4079 | 1.36361 | 0.97993 | 6.3573 | 73.42 | -0.2255 | -0.0287 | 0.1968 | 1,109.1607 | 0.101813 | -432.914111 | -432.905737 | -432.904793 | -432.947692 | 29.431 | CN1C(O)=CN=C1C#N | Cn1c(O)cnc1C#N | false | CCC1CCC(C)C1C | c1c[nH]cn1 | 123.115 | 29.5878 | -0.00262 | 4 | 1 |
65,872 | 2.85119 | 1.29634 | 1.2055 | 3.1413 | 66.55 | -0.2589 | -0.051 | 0.2078 | 1,089.6125 | 0.122832 | -475.053503 | -475.045002 | -475.044058 | -475.087201 | 30.614 | CC1(COC(=N)O1)C=O | CC1(C=O)COC(=N)O1 | false | CCC1(C)CCC(C)C1 | N=C1OCCO1 | 129.115 | 29.2327 | -0.07443 | 4 | 1 |
84,563 | 2.96903 | 1.81217 | 1.39404 | 1.8246 | 75.63 | -0.2213 | 0.0048 | 0.2261 | 947.8944 | 0.150019 | -401.908593 | -401.901483 | -401.900539 | -401.939774 | 28.977 | OC1C=CC2C3CC1N23 | OC1C=CC2C3CC1N23 | true | CC1CCC2C3CC1C23 | C1=CC2C3CC(C1)N23 | 123.155 | 32.9668 | -0.2578 | 2 | 1 |
85,920 | 2.68311 | 1.26435 | 1.08347 | 3.9679 | 75.49 | -0.2476 | 0.0257 | 0.2733 | 1,208.2104 | 0.170553 | -440.342717 | -440.333504 | -440.33256 | -440.376215 | 35.597 | CC1(C)CC(O)C(=O)N1 | CC1(C)CC(O)C(=O)N1 | true | CC1CC(C)(C)CC1C | O=C1CCCN1 | 129.159 | 32.8455 | -0.3542 | 2 | 2 |
105,615 | 1.99227 | 1.34445 | 1.20181 | 3.4177 | 79.2 | -0.2789 | 0.0242 | 0.3031 | 1,198.8339 | 0.170527 | -403.155104 | -403.145553 | -403.144609 | -403.189258 | 35.449 | CC1CCC1(CO)C#N | CC1CCC1(C#N)CO | false | CCC1(CC)CCC1C | C1CCC1 | 125.171 | 33.5298 | 0.91858 | 2 | 1 |
30,983 | 2.63046 | 1.35222 | 0.93885 | 4.3212 | 64.42 | -0.1801 | 0.0466 | 0.2268 | 1,190.4494 | 0.11184 | -491.113787 | -491.104732 | -491.103788 | -491.147754 | 32.294 | COC1=C(O)NC(=O)N1 | COc1[nH]c(=O)[nH]c1O | false | CCC1CC(C)CC1C | O=c1[nH]cc[nH]1 | 130.103 | 29.6302 | -0.5828 | 3 | 3 |
118,506 | 2.41977 | 0.938 | 0.72369 | 3.2027 | 79.53 | -0.2348 | 0.0674 | 0.3022 | 1,611.3991 | 0.192869 | -441.4339 | -441.423288 | -441.422344 | -441.470565 | 37.427 | COCC(CO)C1CN1 | COCC(CO)C1CN1 | true | CCCC(CC)C1CC1 | C1CN1 | 131.175 | 34.2425 | -0.7869 | 3 | 2 |
18,191 | 4.11819 | 1.64531 | 1.35899 | 0.8649 | 76.63 | -0.2515 | 0.0593 | 0.3108 | 943.815 | 0.155167 | -310.638422 | -310.631206 | -310.630262 | -310.669624 | 28.8 | C#CC1CCC2CC12 | C#CC1CCC2CC12 | true | CCC1CCC2CC12 | C1CC2CC2C1 | 106.168 | 33.154 | 1.6657 | 0 | 0 |
92,103 | 2.74357 | 1.64676 | 1.39903 | 1.8984 | 77.78 | -0.2268 | 0.0676 | 0.2944 | 1,022.8022 | 0.172404 | -403.123179 | -403.115254 | -403.114309 | -403.155112 | 31.84 | CC12CC3CC(O)C1N23 | CC12CC3CC(O)C1N32 | false | CC1CC2CC3(C)C1C23 | C1CC2C3CC1N23 | 125.171 | 33.0608 | -0.0338 | 2 | 1 |
97,353 | 3.39312 | 0.78219 | 0.64069 | 2.3235 | 88.36 | -0.2426 | -0.0601 | 0.1826 | 1,714.6943 | 0.134244 | -414.202621 | -414.192432 | -414.191488 | -414.238468 | 34.63 | CN=CNC(=NC)C#N | CN=CNC(C#N)=NC | false | CCCCC(CC)CC | 124.147 | 36.5237 | -0.21402 | 3 | 1 | |
94,878 | 2.80037 | 1.63206 | 1.3385 | 1.3597 | 81.6 | -0.2299 | 0.0789 | 0.3089 | 1,054.6764 | 0.184121 | -387.061823 | -387.053973 | -387.053029 | -387.093638 | 31.915 | CC1OCC23CC12CC3 | CC1OCC23CCC12C3 | false | CC1CCC23CCC12C3 | C1CC23COCC12C3 | 124.183 | 34.131 | 1.5754 | 1 | 0 |
82,318 | 2.4749 | 1.73128 | 1.28493 | 1.3534 | 84.6 | -0.2248 | 0.0886 | 0.3134 | 1,080.3894 | 0.195801 | -367.187327 | -367.179198 | -367.178254 | -367.219424 | 33.328 | CC1N2CC2CC11CC1 | CC1N2CC2CC12CC2 | false | CC1C2CC2CC12CC2 | C1C2CC3(CC3)CN12 | 123.199 | 36.24 | 1.243 | 1 | 0 |
16,369 | 2.60058 | 2.05809 | 1.38897 | 2.9995 | 71.25 | -0.2367 | 0.0707 | 0.3074 | 955.2379 | 0.165351 | -365.023853 | -365.015651 | -365.014707 | -365.056116 | 31.464 | CC1CC(O)C11CN1 | CC1CC(O)C12CN2 | false | CC1CC(C)C12CC2 | C1CC2(C1)CN2 | 113.16 | 30.5215 | -0.2709 | 2 | 2 |
59,212 | 3.10949 | 1.16174 | 1.04944 | 1.7403 | 84.92 | -0.232 | 0.0823 | 0.3143 | 1,282.3888 | 0.206644 | -388.272425 | -388.263686 | -388.262742 | -388.30582 | 34.537 | CC(C)C1C2CC1OC2 | CC(C)C1C2COC1C2 | false | CC(C)C1C2CCC1C2 | C1OC2CC1C2 | 126.199 | 36.175 | 1.6773 | 1 | 0 |
30,237 | 4.52829 | 1.12137 | 0.94327 | 3.1901 | 77.48 | -0.2169 | 0.0219 | 0.2389 | 1,238.1855 | 0.136978 | -418.010199 | -418.001987 | -418.001042 | -418.043289 | 30.302 | CC1=CN2CC(O)C2=N1 | Cc1cn2c(n1)C(O)C2 | false | CC1CC2CC(C)C2C1 | c1cn2c(n1)CC2 | 124.143 | 31.9238 | 0.23852 | 3 | 1 |
25,320 | 2.30843 | 1.59385 | 0.94286 | 6.626 | 78.74 | -0.2413 | -0.0595 | 0.1818 | 1,136.6943 | 0.089556 | -415.625882 | -415.618206 | -415.617262 | -415.658333 | 28.065 | O=CC1=C(NC=N1)C#C | C#Cc1[nH]cnc1C=O | false | CCC1CCCC1CC | c1c[nH]cn1 | 120.111 | 31.9102 | 0.2035 | 2 | 1 |
82,235 | 2.37528 | 1.94741 | 1.40309 | 1.6891 | 80.43 | -0.2434 | 0.0746 | 0.318 | 1,013.5288 | 0.184989 | -387.073202 | -387.0656 | -387.064656 | -387.104914 | 30.968 | CC1C2CC2C2COC12 | CC1C2CC2C2COC12 | true | CC1C2CCC2C2CC12 | C1C2CC2C2COC12 | 124.183 | 33.991 | 1.2872 | 1 | 0 |
82,088 | 2.44527 | 1.71736 | 1.20448 | 6.4794 | 67.44 | -0.2517 | 0.0139 | 0.2656 | 1,027.2647 | 0.137478 | -455.120705 | -455.112824 | -455.11188 | -455.153474 | 30.12 | [NH3+]C1C2CN2C1C([O-])=O | [NH3+]C1C2CN2C1C(=O)[O-] | false | CC(C)C1C(C)C2CC21 | C1CN2CC12 | 128.131 | 25.9651 | -3.5868 | 3 | 1 |
41,672 | 2.83625 | 2.11673 | 1.64638 | 1.6623 | 70.87 | -0.2361 | 0.0069 | 0.2431 | 855.5783 | 0.139257 | -421.807618 | -421.801345 | -421.800401 | -421.838024 | 26.143 | C1OC2C3C=CC(O1)C23 | C1=CC2C3OCOC1C23 | false | C1CC2CCC3C(C1)C23 | C1=CC2C3OCOC1C23 | 124.139 | 30.733 | 0.5437 | 2 | 0 |
66,907 | 2.81155 | 2.00828 | 1.36336 | 3.6195 | 77.11 | -0.2427 | -0.073 | 0.1697 | 928.942 | 0.124147 | -400.678879 | -400.67167 | -400.670726 | -400.710301 | 28.299 | CC12C3CC(=CC1=O)N23 | CC12C(=O)C=C3CC1N32 | false | CC1CC2CC3C2C13C | O=C1C=C2CC3C1N23 | 121.139 | 31.739 | 0.2996 | 2 | 0 |
100,178 | 2.38247 | 1.34635 | 1.14687 | 3.0794 | 61.64 | -0.2562 | -0.0432 | 0.213 | 1,109.4167 | 0.122181 | -512.1943 | -512.184759 | -512.183815 | -512.228808 | 34.412 | NC(=O)C(O)(CO)C=O | NC(=O)C(O)(C=O)CO | false | CCC(C)(CC)C(C)C | 133.103 | 27.294 | -2.606 | 4 | 3 | |
23,645 | 4.21797 | 2.02779 | 1.36944 | 3.3672 | 46.87 | -0.3115 | -0.0934 | 0.2181 | 760.292 | 0.049085 | -474.680042 | -474.674305 | -474.67336 | -474.710405 | 20.246 | FC1=NC(=O)OC=N1 | O=c1nc(F)nco1 | false | CC1CCCC(C)C1 | O=c1ncnco1 | 116.051 | 20.526 | -0.4311 | 4 | 0 |
104,233 | 2.12447 | 1.43066 | 1.08893 | 2.1896 | 78.03 | -0.2552 | 0.0236 | 0.2787 | 1,221.0782 | 0.169689 | -440.281375 | -440.271488 | -440.270544 | -440.316289 | 35.461 | CN=C1OCC1(C)CO | CN=C1OCC1(C)CO | true | CCC1CCC1(C)CC | N=C1CCO1 | 129.159 | 34.5038 | 0.0435 | 3 | 1 |
51,377 | 3.47422 | 1.38555 | 1.19048 | 5.8586 | 64.58 | -0.2497 | 0.0171 | 0.2668 | 1,020.7413 | 0.111156 | -457.683015 | -457.675688 | -457.674743 | -457.715221 | 27.602 | O=COC1C2C3OC3C12 | O=COC1C2C3OC3C12 | true | CCCC1C2C3CC3C12 | C1C2C1C1OC21 | 126.111 | 26.578 | -0.445 | 3 | 0 |
75,379 | 3.01683 | 1.52266 | 1.05987 | 1.7411 | 86.04 | -0.2115 | -0.0144 | 0.197 | 1,143.6384 | 0.160655 | -385.907742 | -385.899936 | -385.898991 | -385.939922 | 30.378 | CC1=CCC2OCC=C12 | CC1=CCC2OCC=C12 | true | CC1CCC2CCCC12 | C1=CC2=CCOC2C1 | 122.167 | 36.197 | 1.6616 | 1 | 0 |
92,905 | 2.37572 | 1.45958 | 1.09693 | 1.4537 | 86.86 | -0.2444 | 0.0191 | 0.2635 | 1,228.7017 | 0.206149 | -388.316474 | -388.307021 | -388.306077 | -388.349938 | 37.05 | CC1CC=CC(C)C1O | CC1C=CCC(C)C1O | false | CC1CCCC(C)C1C | C1=CCCCC1 | 126.199 | 38.0918 | 1.5794 | 1 | 1 |
97,116 | 1.86228 | 1.24825 | 0.95338 | 1.2817 | 71.16 | -0.1883 | 0.0458 | 0.2342 | 1,307.4277 | 0.13335 | -455.164408 | -455.153713 | -455.152769 | -455.203281 | 34.312 | C[NH+]=C1NCC1C([O-])=O | C[NH+]=C1NCC1C(=O)[O-] | false | CCC1CCC1C(C)C | [NH+]=C1CCN1 | 128.131 | 28.3934 | -3.9354 | 2 | 2 |
11,455 | 5.18814 | 1.19767 | 1.04957 | 1.7042 | 78.6 | -0.2247 | 0.0242 | 0.2489 | 1,197.6177 | 0.176163 | -349.023237 | -349.014418 | -349.013474 | -349.056769 | 32.027 | CCC1OCC(C)=C1 | CCC1C=C(C)CO1 | false | CCC1CCC(C)C1 | C1=CCOC1 | 112.172 | 33.788 | 1.7415 | 1 | 0 |
126,441 | 1.89815 | 1.84441 | 1.00226 | 4.0103 | 73.19 | -0.28 | -0.0464 | 0.2336 | 1,143.3147 | 0.114677 | -413.016569 | -413.008404 | -413.00746 | -413.05091 | 28.793 | CCC1=NNN=C1C#N | CCc1n[nH]nc1C#N | false | CCC1CCCC1CC | c1cn[nH]n1 | 122.131 | 30.4757 | 0.23878 | 3 | 1 |
107,480 | 2.09734 | 1.78962 | 1.26427 | 2.2364 | 78.84 | -0.2327 | 0.081 | 0.3137 | 1,093.4287 | 0.170152 | -403.083209 | -403.074609 | -403.073665 | -403.11637 | 33.042 | CCC12CN1CC21CO1 | CCC12CN1CC21CO1 | true | CCC12CC1CC21CC1 | C1C2N1CC21CO1 | 125.171 | 33.278 | 0.2334 | 2 | 0 |
87,580 | 2.6044 | 1.422 | 1.20425 | 0.391 | 75.22 | -0.2496 | 0.0715 | 0.3211 | 1,128.0138 | 0.156863 | -422.969651 | -422.960902 | -422.959958 | -423.0029 | 33.019 | CC1OC11C2OC2C1C | CC1OC12C(C)C1OC12 | false | CC1CC12C(C)C1CC12 | C1OC12CC1OC12 | 126.155 | 31.103 | 0.561 | 2 | 0 |
1,327 | 4.96076 | 1.91479 | 1.70558 | 4.5946 | 58.65 | -0.2794 | 0.0275 | 0.3069 | 753.5324 | 0.112066 | -324.580268 | -324.572915 | -324.571971 | -324.611244 | 26.907 | CC1(O)CC1C#N | CC1(O)CC1C#N | true | CCC1CC1(C)C | C1CC1 | 97.117 | 24.3438 | 0.28088 | 2 | 1 |
9,453 | 2.95465 | 1.80699 | 1.70263 | 3.869 | 55.05 | -0.2742 | -0.0355 | 0.2388 | 812.7986 | 0.08393 | -414.6742 | -414.666794 | -414.66585 | -414.706065 | 25.941 | NC1(COC1=O)C#N | N#CC1(N)COC1=O | false | CCC1(C)CCC1C | O=C1CCO1 | 112.088 | 23.4904 | -1.23572 | 4 | 1 |
29,488 | 3.26081 | 1.68012 | 1.11647 | 0.4066 | 74.02 | -0.1989 | 0.0023 | 0.2011 | 1,030.1776 | 0.114445 | -420.657698 | -420.650686 | -420.649742 | -420.68912 | 27.061 | CC1=COC2=C1OC=C2 | Cc1coc2ccoc12 | false | CC1CCC2CCCC12 | c1cc2occc2o1 | 122.123 | 33.217 | 2.33422 | 2 | 0 |
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