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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
106,611 | 2.66723 | 1.60087 | 1.30205 | 2.5376 | 67.93 | -0.2324 | -0.0259 | 0.2065 | 1,010.8539 | 0.136028 | -458.942428 | -458.934557 | -458.933613 | -458.974896 | 30.096 | OCC12CC(CO1)C2=O | O=C1C2COC1(CO)C2 | false | CCC12CCC(C1)C2C | O=C1C2COC1C2 | 128.127 | 28.8828 | -0.6633 | 3 | 1 |
74,115 | 2.40585 | 1.77027 | 1.12918 | 2.7265 | 75.72 | -0.2401 | -0.0495 | 0.1906 | 1,070.972 | 0.136535 | -421.846726 | -421.838934 | -421.83799 | -421.879233 | 29.175 | CC1=CC(=O)C2COC12 | CC1=CC(=O)C2COC12 | true | CC1CC(C)C2CCC12 | O=C1C=CC2OCC12 | 124.139 | 31.994 | 0.5304 | 2 | 0 |
8,780 | 3.66522 | 1.2946 | 1.16903 | 3.8678 | 64.45 | -0.2594 | -0.0158 | 0.2436 | 1,059.82 | 0.117438 | -395.983215 | -395.974132 | -395.973188 | -396.017205 | 31.642 | CN=C(N)C(O)C#N | CN=C(N)C(O)C#N | true | CCC(C)C(C)CC | 113.12 | 29.1662 | -1.14212 | 3 | 2 | |
63,812 | 3.32583 | 1.40837 | 1.39035 | 3.0869 | 73.96 | -0.2271 | 0.0641 | 0.2912 | 1,018.737 | 0.159144 | -422.968258 | -422.960642 | -422.959698 | -422.999894 | 31.172 | CC1(O)CC2C3OC2C13 | CC1(O)CC2C3OC2C31 | false | CC1(C)CC2C3CC2C31 | C1CC2C3OC2C13 | 126.155 | 30.8818 | 0.1545 | 2 | 1 |
792 | 6.12319 | 1.43744 | 1.3165 | 0.4796 | 62.57 | -0.2492 | 0.0065 | 0.2556 | 906.4382 | 0.110179 | -324.50612 | -324.49791 | -324.496966 | -324.539 | 28.728 | CC(CC#C)=NO | C#CCC(C)=NO | false | CCCC(C)CC | 97.117 | 28.3455 | 0.8598 | 2 | 1 | |
115,679 | 2.27935 | 1.28485 | 0.97985 | 2.6476 | 74.69 | -0.2347 | 0.028 | 0.2628 | 1,284.0592 | 0.170526 | -440.30781 | -440.298133 | -440.297189 | -440.343113 | 35.008 | CCC1COC1C(N)=O | CCC1COC1C(N)=O | true | CCC1CCC1C(C)C | C1COC1 | 129.159 | 32.7154 | -0.1033 | 2 | 1 |
95,486 | 2.22642 | 1.53312 | 1.00031 | 2.7282 | 81.69 | -0.236 | -0.0524 | 0.1837 | 1,214.1289 | 0.172093 | -403.165035 | -403.156327 | -403.155382 | -403.198436 | 33.293 | CC1CNC=CC(=O)C1 | CC1CNC=CC(=O)C1 | true | CC1CCCCC(C)C1 | O=C1C=CNCCC1 | 125.171 | 35.9307 | 0.6986 | 2 | 1 |
121,774 | 2.76803 | 0.79164 | 0.64077 | 4.323 | 78.16 | -0.2752 | -0.0197 | 0.2555 | 1,722.8636 | 0.146647 | -398.136499 | -398.126323 | -398.125379 | -398.172834 | 34.84 | CCCNC(C#N)C#N | CCCNC(C#N)C#N | true | CCCCC(CC)CC | 123.159 | 33.3077 | 0.40176 | 3 | 1 | |
5,313 | 4.53951 | 1.53477 | 1.26042 | 1.7418 | 75.53 | -0.1757 | 0.0543 | 0.23 | 999.6836 | 0.154991 | -344.005118 | -343.997022 | -343.996078 | -344.03772 | 30.278 | CN(C)C1=CC=CN1 | CN(C)c1ccc[nH]1 | false | CC(C)C1CCCC1 | c1cc[nH]c1 | 110.16 | 35.1197 | 1.0807 | 1 | 1 |
23,933 | 9.61341 | 0.70253 | 0.65469 | 1.498 | 94.98 | -0.2343 | -0.0634 | 0.1709 | 1,580.2953 | 0.077407 | -398.323045 | -398.315536 | -398.314592 | -398.355647 | 27.232 | C#CC#CC1=NC=CO1 | C#CC#Cc1ncco1 | false | CCCCC1CCCC1 | c1cocn1 | 117.107 | 32.214 | 0.6593 | 2 | 0 |
8,978 | 7.71298 | 0.81886 | 0.74027 | 1.4423 | 65.82 | -0.2888 | -0.1493 | 0.1394 | 1,339.287 | 0.046213 | -396.180018 | -396.172333 | -396.171388 | -396.213322 | 24.614 | O=CC(=O)C#CC#N | N#CC#CC(=O)C=O | false | CCCCC(C)CC | 107.068 | 24.46 | -0.71862 | 3 | 0 | |
22,864 | 3.09479 | 1.16156 | 0.89256 | 0.7941 | 84.91 | -0.2301 | 0.0125 | 0.2426 | 1,327.8297 | 0.169509 | -403.136612 | -403.127147 | -403.126203 | -403.170764 | 35.528 | CC1C(C)=CCC1=NO | CC1=CCC(=NO)C1C | false | CCC1CCC(C)C1C | N=C1CC=CC1 | 125.171 | 36.7595 | 1.8027 | 2 | 1 |
125,969 | 3.7079 | 1.18035 | 1.01918 | 3.8442 | 74.7 | -0.2163 | -0.0085 | 0.2077 | 1,176.5742 | 0.136322 | -417.965211 | -417.957306 | -417.956362 | -417.998344 | 29.513 | CC1CN1C1=CON=C1 | CC1CN1c1cnoc1 | false | CC1CC1C1CCCC1 | c1nocc1N1CC1 | 124.143 | 33.311 | 0.8831 | 3 | 0 |
17,249 | 4.58479 | 1.60233 | 1.54662 | 2.2384 | 63.41 | -0.2304 | 0.0599 | 0.2903 | 863.6138 | 0.130594 | -383.657846 | -383.650949 | -383.650005 | -383.689137 | 26.466 | OCC12CC3OC1C23 | OCC12CC3OC1C32 | false | CCC12CC3CC1C32 | C1C2OC3C1C23 | 112.128 | 26.2868 | -0.234 | 2 | 1 |
110,476 | 4.22563 | 1.35453 | 1.33711 | 2.2906 | 73.43 | -0.2278 | 0.0751 | 0.3029 | 1,016.8847 | 0.148943 | -401.846591 | -401.839547 | -401.838603 | -401.878332 | 27.631 | COC1C2C3C4C1C2N34 | COC1C2C3C1C1C2N31 | false | CCC1C2C3C1C1C2C31 | C1C2C3C1C1C2N31 | 123.155 | 30.98 | -0.304 | 2 | 0 |
87,366 | 2.18898 | 1.57587 | 1.09195 | 4.5096 | 76.24 | -0.2647 | 0.0131 | 0.2778 | 1,165.3503 | 0.158246 | -423.051921 | -423.043 | -423.042056 | -423.085385 | 33.328 | CC1CC11C(C)OC1=O | CC1CC12C(=O)OC2C | false | CC1CC(C)C12CC2C | O=C1OCC12CC2 | 126.155 | 31.768 | 0.9579 | 2 | 0 |
36,850 | 4.24105 | 0.94435 | 0.86412 | 1.6759 | 82.72 | -0.2442 | 0.0823 | 0.3264 | 1,413.045 | 0.182378 | -387.042358 | -387.033791 | -387.032847 | -387.076314 | 32.897 | C(C1CC1)C12CCC1O2 | C1CC1CC12CCC1O2 | false | C1CC1CC12CCC1C2 | C1CC1CC12CCC1O2 | 124.183 | 34.179 | 1.7179 | 1 | 0 |
102,223 | 2.65481 | 1.0826 | 0.80429 | 3.0348 | 79.53 | -0.2402 | -0.0213 | 0.2189 | 1,443.3494 | 0.157466 | -456.379989 | -456.369479 | -456.368535 | -456.417669 | 36.009 | CN=C(CO)NC(C)=O | CN=C(CO)NC(C)=O | true | CCC(CC)CC(C)C | 130.147 | 34.2615 | -0.8569 | 3 | 2 | |
64,575 | 2.77751 | 1.47888 | 1.28578 | 2.2024 | 68.05 | -0.2585 | -0.0604 | 0.198 | 1,006.0345 | 0.111633 | -453.900327 | -453.892459 | -453.891515 | -453.932818 | 29.503 | OC1(C=O)C2CN2C1=N | N=C1N2CC2C1(O)C=O | false | CCC1(C)C(C)C2CC21 | N=C1CC2CN12 | 126.115 | 29.2345 | -1.40853 | 3 | 2 |
64,971 | 3.53926 | 1.0116 | 0.85484 | 2.0239 | 74.93 | -0.2502 | -0.0298 | 0.2205 | 1,347.2543 | 0.131471 | -421.788065 | -421.778394 | -421.77745 | -421.823284 | 34.692 | CC1(CO1)C(=O)CC#C | C#CCC(=O)C1(C)CO1 | false | CCCC(C)C1(C)CC1 | C1CO1 | 124.139 | 32.814 | 0.3677 | 2 | 0 |
13,528 | 3.1854 | 1.81035 | 1.47426 | 4.3459 | 60.25 | -0.2446 | 0.0118 | 0.2564 | 884.048 | 0.132535 | -417.065068 | -417.05745 | -417.056506 | -417.097471 | 28.007 | NC1C[NH2+]C1C([O-])=O | NC1C[NH2+]C1C(=O)[O-] | false | CC(C)C1CCC1C | C1C[NH2+]C1 | 116.12 | 23.5628 | -3.9908 | 3 | 2 |
96,109 | 2.1578 | 1.75759 | 1.21942 | 1.9348 | 78.24 | -0.2386 | 0.0721 | 0.3107 | 1,103.6438 | 0.182883 | -424.216479 | -424.207757 | -424.206813 | -424.249261 | 34.41 | CC12CC1OCCC2O | CC12CC1OCCC2O | true | CC1CCCC2CC12C | C1COC2CC2C1 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
63,886 | 2.68131 | 1.62893 | 1.35331 | 3.8254 | 71.07 | -0.2465 | -0.013 | 0.2334 | 998.3491 | 0.147536 | -439.071249 | -439.063172 | -439.062228 | -439.103396 | 31.885 | CC1(O)CC2NC1C2=O | CC1(O)CC2NC1C2=O | true | CC1C2CC1C(C)(C)C2 | O=C1C2CCC1N2 | 127.143 | 30.9595 | -0.9494 | 3 | 2 |
105,764 | 2.33508 | 1.37135 | 1.1649 | 4.1769 | 78.23 | -0.2468 | 0.0292 | 0.276 | 1,173.973 | 0.173527 | -399.338085 | -399.328908 | -399.327964 | -399.372456 | 34.051 | NCC1(CCCN1)C#N | N#CC1(CN)CCCN1 | false | CCC1(CC)CCCC1 | C1CCNC1 | 125.175 | 34.6351 | -0.40912 | 3 | 2 |
5,497 | 3.65681 | 1.91053 | 1.25665 | 1.5644 | 68.85 | -0.2025 | -0.0046 | 0.198 | 891.952 | 0.095766 | -361.452656 | -361.445437 | -361.444493 | -361.483816 | 27.488 | NC1=COC=C1C#C | C#Cc1cocc1N | false | CCC1CCCC1C | c1ccoc1 | 107.112 | 31.0554 | 0.8431 | 2 | 1 |
120,327 | 3.21877 | 0.92097 | 0.89564 | 1.0236 | 85.89 | -0.2464 | 0.081 | 0.3274 | 1,470.0367 | 0.207034 | -388.277193 | -388.267988 | -388.267044 | -388.313157 | 34.328 | COCC1C2CCCC12 | COCC1C2CCCC21 | false | CCCC1C2CCCC12 | C1CC2CC2C1 | 126.199 | 36.197 | 1.6789 | 1 | 0 |
114,718 | 2.4926 | 1.543 | 1.24255 | 2.1244 | 75.82 | -0.2252 | -0.0203 | 0.2049 | 1,089.5042 | 0.159656 | -423.033377 | -423.024976 | -423.024032 | -423.066509 | 31.661 | COC1CC2CC2C1=O | COC1CC2CC2C1=O | true | CCC1CC2CC2C1C | O=C1CCC2CC12 | 126.155 | 32.018 | 0.6103 | 2 | 0 |
132,893 | 3.11619 | 1.45421 | 0.99151 | 1.0926 | 63.28 | -0.2228 | -0.0645 | 0.1583 | 1,050.8678 | 0.077509 | -513.929235 | -513.922253 | -513.921309 | -513.960942 | 26.504 | OC1=NC(F)=COC1=N | N=c1occ(F)nc1O | false | CC1CCC(C)C(C)C1 | N=c1cncco1 | 130.078 | 23.9805 | -0.00123 | 4 | 2 |
10,952 | 4.96298 | 1.23518 | 1.11797 | 1.1143 | 75.44 | -0.2425 | 0.0798 | 0.3223 | 1,126.6964 | 0.176752 | -348.974373 | -348.965918 | -348.964974 | -349.00702 | 32.088 | CC12CC1C(CO)C2 | CC12CC(CO)C1C2 | false | CCC1CC2(C)CC12 | C1CC2CC12 | 112.172 | 31.4068 | 1.0248 | 1 | 1 |
128,030 | 5.25455 | 0.91036 | 0.77966 | 3.6029 | 74.23 | -0.2269 | -0.0233 | 0.2036 | 1,403.991 | 0.113998 | -446.283854 | -446.275573 | -446.274628 | -446.31815 | 28.86 | CN=CNC1=NNN=N1 | CN=CNc1nn[nH]n1 | false | CCCCC1CCCC1 | c1nn[nH]n1 | 126.123 | 32.2164 | -0.7303 | 4 | 2 |
8,917 | 3.62974 | 1.24893 | 0.98702 | 3.9344 | 68.88 | -0.2699 | 0.0273 | 0.2972 | 1,184.1433 | 0.152681 | -381.128176 | -381.118556 | -381.117612 | -381.162548 | 34.138 | CCC(O)C(N)C#N | CCC(O)C(N)C#N | true | CCC(C)C(C)CC | 114.148 | 29.8862 | -0.39182 | 3 | 2 | |
124,278 | 2.57147 | 1.55678 | 0.98134 | 4.0487 | 76.93 | -0.2389 | -0.0342 | 0.2047 | 1,172.2617 | 0.136095 | -418.063226 | -418.054336 | -418.053392 | -418.097335 | 31.808 | CC(=O)C1=NNC=C1C | CC(=O)c1n[nH]cc1C | false | CC(C)C1CCCC1C | c1cn[nH]c1 | 124.143 | 33.3292 | 0.92072 | 2 | 1 |
1,192 | 4.35126 | 1.60871 | 1.57457 | 1.3308 | 70.47 | -0.26 | 0.064 | 0.324 | 941.358 | 0.192392 | -312.134532 | -312.125143 | -312.124199 | -312.167545 | 34.75 | CCC(C)(O)CC | CCC(C)(O)CC | true | CCC(C)(C)CC | 102.177 | 31.2058 | 1.5574 | 1 | 1 | |
39,740 | 3.85035 | 1.55445 | 1.35498 | 2.4336 | 79.39 | -0.2239 | -0.0425 | 0.1814 | 963.2465 | 0.136177 | -384.561647 | -384.555008 | -384.554064 | -384.59234 | 27.629 | C1OC11C2C3CC=C1C23 | C1=C2C3C(C1)C3C21CO1 | false | C1CC2C3C1C3C21CC1 | C1=C2C3C(C1)C3C21CO1 | 120.151 | 31.853 | 0.9613 | 1 | 0 |
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 |
26,769 | 3.59094 | 1.11871 | 0.85855 | 2.2158 | 87.63 | -0.1888 | -0.0127 | 0.1761 | 1,302.8364 | 0.12293 | -400.750089 | -400.740999 | -400.740055 | -400.783881 | 33.39 | CC1=C(N)C=C(O1)C#C | C#Cc1cc(N)c(C)o1 | false | CCC1CC(C)C(C)C1 | c1ccoc1 | 121.139 | 35.7924 | 1.15152 | 2 | 1 |
122,015 | 4.6169 | 0.54526 | 0.50825 | 0.2177 | 88.07 | -0.2476 | 0.0881 | 0.3357 | 2,285.6585 | 0.225351 | -426.617136 | -426.605048 | -426.604104 | -426.65616 | 41.442 | CCCOC(C)COC | CCCOC(C)COC | true | CCCCC(C)CCC | 132.203 | 37.581 | 1.4479 | 2 | 0 | |
64,650 | 3.12458 | 1.2363 | 1.09956 | 3.9936 | 83.11 | -0.3044 | 0.0376 | 0.342 | 1,176.2177 | 0.171852 | -365.974778 | -365.966432 | -365.965487 | -366.008039 | 32.468 | CC1(CC#N)C2CC1C2 | CC1(CC#N)C2CC1C2 | true | CCCC1(C)C2CC1C2 | C1C2CC1C2 | 121.183 | 34.551 | 1.94618 | 1 | 0 |
38,318 | 3.36474 | 1.53702 | 1.35212 | 1.7479 | 79.84 | -0.2374 | 0.0827 | 0.3201 | 1,025.3172 | 0.18716 | -387.084407 | -387.077712 | -387.076768 | -387.115231 | 28.718 | C1C2OC1C1CCCC21 | C1CC2C3CC(O3)C2C1 | false | C1CC2C3CC(C3)C2C1 | C1CC2C3CC(O3)C2C1 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
48,275 | 2.90659 | 1.05707 | 0.81897 | 3.8576 | 70.4 | -0.2793 | -0.0594 | 0.2199 | 1,356.6186 | 0.12108 | -437.864677 | -437.855333 | -437.854389 | -437.90093 | 31.899 | O=CC(OC1CC1)C#N | N#CC(C=O)OC1CC1 | false | CCC(CC)CC1CC1 | C1CC1 | 125.127 | 29.572 | 0.25648 | 3 | 0 |
19,099 | 3.79992 | 2.94837 | 2.84696 | 2.783 | 58.31 | -0.2256 | 0.0337 | 0.2593 | 591.8237 | 0.109514 | -382.440003 | -382.435338 | -382.434393 | -382.468484 | 20.256 | O1C2C3OC4C1C2C34 | O1C2C3OC4C1C2C34 | true | C1C2C3CC4C1C2C34 | O1C2C3OC4C1C2C34 | 110.112 | 24.302 | -0.2192 | 2 | 0 |
3,965 | 5.29942 | 1.56486 | 1.20812 | 1.1191 | 67.42 | -0.198 | -0.0184 | 0.1797 | 912.1028 | 0.09696 | -398.579695 | -398.573169 | -398.572225 | -398.610316 | 24.876 | ON=C1C=COC=C1 | ON=c1ccocc1 | false | CCC1CCCCC1 | N=c1ccocc1 | 111.1 | 26.0575 | 0.5695 | 3 | 1 |
91,752 | 2.26567 | 1.97853 | 1.67544 | 1.3078 | 74.12 | -0.2427 | 0.0088 | 0.2515 | 926.3021 | 0.162598 | -423.038775 | -423.031713 | -423.030769 | -423.069926 | 29.474 | OC1CC2OC1CC=C2 | OC1CC2C=CCC1O2 | false | CC1CC2CCCC1C2 | C1=CC2CCC(C1)O2 | 126.155 | 33.0418 | 0.4647 | 2 | 1 |
65,750 | 2.65606 | 1.2289 | 1.07334 | 5.0323 | 70.12 | -0.256 | -0.0478 | 0.2082 | 1,179.6636 | 0.132843 | -458.992722 | -458.983581 | -458.982637 | -459.027001 | 32.671 | CC1(CCC1=O)OC=O | CC1(OC=O)CCC1=O | false | CCCC1(C)CCC1C | O=C1CCC1 | 128.127 | 29.795 | 0.281 | 3 | 0 |
14,004 | 4.10874 | 1.49714 | 1.28748 | 4.9864 | 70.1 | -0.269 | 0.0141 | 0.2831 | 964.6215 | 0.131533 | -342.760379 | -342.753066 | -342.752122 | -342.792196 | 27.314 | N#CC1NC11CCC1 | N#CC1NC12CCC2 | false | CCC1CC12CCC2 | C1CC2(C1)CN2 | 108.144 | 29.1187 | 0.40448 | 2 | 1 |
119,325 | 4.67489 | 0.95365 | 0.92507 | 0.1965 | 85.77 | -0.2167 | 0.0859 | 0.3026 | 1,379.6 | 0.18186 | -349.849429 | -349.84109 | -349.840145 | -349.882769 | 32.579 | CCCC12C3C4C3C1C24 | CCCC12C3C4C3C1C42 | false | CCCC12C3C4C3C1C42 | C12C3C1C1C2C31 | 120.195 | 34.791 | 1.9083 | 0 | 0 |
127,290 | 5.33828 | 1.32615 | 1.0696 | 5.2295 | 75.66 | -0.2145 | -0.0029 | 0.2116 | 1,067.8757 | 0.116305 | -413.012869 | -413.005674 | -413.00473 | -413.044769 | 26.94 | CN1C=C2NC=NC2=N1 | Cn1cc2[nH]cnc2n1 | false | CC1CC2CCCC2C1 | c1nc2n[nH]cc2[nH]1 | 122.131 | 32.8597 | 0.2964 | 3 | 1 |
62,165 | 2.27076 | 1.00705 | 0.80185 | 4.8024 | 76.71 | -0.2602 | 0.0144 | 0.2746 | 1,475.0234 | 0.157098 | -456.336737 | -456.326488 | -456.325544 | -456.373459 | 35.136 | CC(COC=N)OC=N | CC(COC=N)OC=N | true | CCCCC(C)CCC | 130.147 | 34.0664 | 0.62224 | 4 | 2 | |
30,006 | 3.34228 | 1.75558 | 1.15942 | 3.2503 | 72.99 | -0.2008 | 0.0196 | 0.2205 | 995.6972 | 0.115389 | -416.835513 | -416.828376 | -416.827432 | -416.867409 | 26.685 | CN1C=NC2=C1OC=C2 | Cn1cnc2ccoc21 | false | CC1CCC2CCCC12 | c1nc2ccoc2[nH]1 | 122.127 | 32.98 | 1.1663 | 3 | 0 |
116,592 | 4.60285 | 0.85972 | 0.7344 | 2.7735 | 73.61 | -0.2618 | -0.008 | 0.2538 | 1,508.9832 | 0.136266 | -455.209025 | -455.20025 | -455.199306 | -455.243973 | 31.087 | CCN=C1COC(=O)N1 | CCN=C1COC(=O)N1 | true | CCCC1CCC(C)C1 | N=C1COC(=O)N1 | 128.131 | 32.4597 | 0.1446 | 3 | 1 |
85,265 | 2.50317 | 1.54687 | 1.19033 | 2.3726 | 79.36 | -0.2099 | -0.0166 | 0.1934 | 1,116.7253 | 0.17122 | -403.151515 | -403.142941 | -403.141997 | -403.184786 | 32.829 | CN1CC(=O)C2(CC2)C1 | CN1CC(=O)C2(CC2)C1 | true | CC1CC(C)C2(CC2)C1 | O=C1CNCC12CC2 | 125.171 | 34.171 | 0.2811 | 2 | 0 |
71,221 | 2.83907 | 1.83751 | 1.65712 | 1.4282 | 82.6 | -0.2119 | 0.0098 | 0.2217 | 937.9794 | 0.17325 | -365.967378 | -365.960377 | -365.959433 | -365.998069 | 30.024 | CC12CN3C(CC13)C=C2 | CC12C=CC3CC1N3C2 | false | CC12CCC3CC1C3C2 | C1=CC2CC3C1CN23 | 121.183 | 36.146 | 1.019 | 1 | 0 |
67,095 | 2.7122 | 2.13221 | 1.77857 | 1.3562 | 76.31 | -0.2111 | 0.0069 | 0.218 | 846.5585 | 0.136617 | -384.580634 | -384.57403 | -384.573086 | -384.611019 | 28.098 | OC12C3CC11C=CC2C31 | OC12C3C=CC14CC2C34 | false | CC12C3CCC14CC2C34 | C1=CC23CC4C2C1C43 | 120.151 | 31.6098 | 0.5532 | 1 | 1 |
7,175 | 5.97607 | 0.75171 | 0.70098 | 3.1663 | 72.51 | -0.2488 | -0.0209 | 0.228 | 1,574.0816 | 0.173922 | -386.148286 | -386.138128 | -386.137184 | -386.18446 | 34.782 | CC(CCO)CC=O | CC(CC=O)CCO | false | CCCC(C)CCC | 116.16 | 31.5478 | 0.5939 | 2 | 1 | |
13,059 | 4.38663 | 1.30255 | 1.11739 | 3.321 | 56.33 | -0.2738 | -0.0106 | 0.2633 | 1,009.0202 | 0.095756 | -435.777782 | -435.770439 | -435.769495 | -435.810577 | 25.208 | O=CNC1COC1=O | O=CNC1COC1=O | true | CCCC1CCC1C | O=C1CCO1 | 115.088 | 23.9467 | -1.3422 | 3 | 1 |
55,048 | 4.16345 | 0.84688 | 0.77905 | 6.3123 | 74.91 | -0.2598 | -0.0376 | 0.2222 | 1,460.3612 | 0.134521 | -418.014139 | -418.004805 | -418.003861 | -418.049351 | 32.771 | CC(=O)C1NC1CC#N | CC(=O)C1NC1CC#N | true | CCCC1CC1C(C)C | C1CN1 | 124.143 | 31.6227 | -0.17052 | 3 | 1 |
133,769 | 2.02963 | 1.60734 | 1.21247 | 3.0711 | 60.96 | -0.2632 | 0.0634 | 0.3266 | 1,077.6246 | 0.131948 | -549.497417 | -549.488515 | -549.487571 | -549.531519 | 32.755 | CCC1(CN1)C(F)(F)F | CCC1(C(F)(F)F)CN1 | false | CCC1(C(C)(C)C)CC1 | C1CN1 | 139.12 | 27.0797 | 1.3007 | 1 | 1 |
63,834 | 2.75026 | 1.47465 | 1.22085 | 2.6996 | 79.89 | -0.2572 | 0.0256 | 0.2828 | 1,106.1002 | 0.170533 | -403.142957 | -403.134411 | -403.133467 | -403.175826 | 33.388 | CC1(C)CC2OC(=N)C12 | CC1(C)CC2OC(=N)C21 | false | CC1CC2CC(C)(C)C12 | N=C1OC2CCC12 | 125.171 | 34.4877 | 1.40857 | 2 | 1 |
132,631 | 3.14051 | 1.44157 | 0.98884 | 3.131 | 66.68 | -0.2097 | -0.0394 | 0.1704 | 1,080.295 | 0.090155 | -494.091207 | -494.083898 | -494.082954 | -494.122822 | 28.245 | NC1=CN=C(O)C(F)=N1 | Nc1cnc(O)c(F)n1 | false | CC1CCC(C)C(C)C1 | c1cnccn1 | 129.094 | 28.0672 | -0.0965 | 4 | 2 |
15,144 | 6.37873 | 0.85269 | 0.8051 | 2.569 | 65.98 | -0.2524 | 0.0282 | 0.2806 | 1,382.0761 | 0.141661 | -401.00024 | -400.991601 | -400.990657 | -401.035012 | 29.611 | O=CNCCC1CO1 | O=CNCCC1CO1 | true | CCCCCC1CC1 | C1CO1 | 115.132 | 28.4237 | -0.4787 | 2 | 1 |
120,652 | 4.32373 | 0.73704 | 0.69443 | 1.5872 | 87.12 | -0.2199 | 0.082 | 0.3019 | 1,741.0526 | 0.204631 | -388.263128 | -388.253251 | -388.252307 | -388.298776 | 36.271 | CCCC1CC11CCO1 | CCCC1CC12CCO2 | false | CCCC1CC12CCC2 | C1CC2(CC2)O1 | 126.199 | 36.315 | 1.9655 | 1 | 0 |
32,083 | 2.93757 | 1.14919 | 0.88616 | 1.497 | 91.62 | -0.1968 | 0.0101 | 0.2069 | 1,363.7091 | 0.17291 | -366.090998 | -366.082214 | -366.08127 | -366.124844 | 33.97 | CCC1=CC=CC(N)=C1 | CCc1cccc(N)c1 | false | CCC1CCCC(C)C1 | c1ccccc1 | 121.183 | 40.2324 | 1.8312 | 1 | 1 |
49,923 | 2.74972 | 1.33823 | 1.07964 | 4.4059 | 68.26 | -0.2415 | -0.0484 | 0.1931 | 1,107.0804 | 0.110211 | -457.770658 | -457.762456 | -457.761512 | -457.804308 | 28.98 | O=CC1OC(C=O)C=C1 | O=CC1C=CC(C=O)O1 | false | CCC1CCC(CC)C1 | C1=CCOC1 | 126.111 | 29.929 | -0.2922 | 3 | 0 |
67,390 | 3.00669 | 1.56886 | 1.43285 | 4.0847 | 72.35 | -0.2413 | 0.0061 | 0.2474 | 974.2309 | 0.137881 | -418.003133 | -417.995898 | -417.994954 | -418.034537 | 28.775 | CC12C3N1CC2NC3=O | CC12C3CN1C2C(=O)N3 | false | CC1CC2CC3C1C23C | O=C1NC2CN3C1C23 | 124.143 | 30.8297 | -1.0587 | 2 | 1 |
99,589 | 2.44222 | 1.22218 | 0.91905 | 3.0366 | 72.03 | -0.2651 | -0.0374 | 0.2276 | 1,274.2659 | 0.13107 | -458.913128 | -458.902952 | -458.902008 | -458.948639 | 35.517 | COC(C#C)C(O)C=O | C#CC(OC)C(O)C=O | false | CCC(C)C(CC)CC | 128.127 | 31.7008 | -0.8056 | 3 | 1 | |
91,769 | 2.3426 | 1.75835 | 1.57023 | 1.9208 | 76.36 | -0.2357 | 0.0677 | 0.3034 | 987.5174 | 0.186404 | -424.24205 | -424.234592 | -424.233648 | -424.273439 | 31.152 | OC1CC2CC1CCO2 | OC1CC2CC1CCO2 | true | CC1CC2CCCC1C2 | C1CC2CCC(C2)O1 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
97,057 | 3.00867 | 1.22734 | 0.89094 | 2.921 | 89.1 | -0.2232 | -0.0125 | 0.2108 | 1,344.8264 | 0.169412 | -403.189734 | -403.179699 | -403.178755 | -403.225312 | 35.218 | CN=C1OCC(C)=C1C | CN=C1OCC(C)=C1C | true | CCC1CCC(C)C1C | N=C1C=CCO1 | 125.171 | 37.685 | 1.3813 | 2 | 0 |
76,227 | 2.65464 | 1.58921 | 1.20561 | 1.0228 | 69.08 | -0.2132 | 0.0163 | 0.2295 | 1,038.9643 | 0.136288 | -455.133999 | -455.12562 | -455.124676 | -455.166316 | 33.053 | NC1=NC2CC2(O)C1O | NC1=NC2CC2(O)C1O | true | CC1CC2CC2(C)C1C | C1=NC2CC2C1 | 128.131 | 30.984 | -1.7785 | 4 | 3 |
51,114 | 3.556 | 1.09805 | 0.97904 | 2.5977 | 76.24 | -0.2143 | -0.0218 | 0.1925 | 1,227.0378 | 0.146582 | -401.865842 | -401.857757 | -401.856812 | -401.899545 | 30.738 | O=CCC12CC1C1NC21 | O=CCC12CC1C1NC12 | false | CCCC12CC1C1CC12 | C1C2C1C1NC21 | 123.155 | 31.9327 | -0.0643 | 2 | 1 |
68,807 | 2.69856 | 1.30084 | 1.13939 | 1.582 | 82.36 | -0.2439 | 0.0507 | 0.2946 | 1,161.6011 | 0.156718 | -385.829529 | -385.820263 | -385.819319 | -385.86299 | 35.672 | CC12CC1(O)CC2C#C | C#CC1CC2(O)CC12C | false | CCC1CC2(C)CC12C | C1CC2CC12 | 122.167 | 34.6138 | 0.7806 | 1 | 1 |
99,725 | 1.72968 | 1.54916 | 0.99769 | 2.1396 | 73.79 | -0.2304 | -0.0247 | 0.2058 | 1,266.1349 | 0.15728 | -456.393471 | -456.383058 | -456.382114 | -456.429781 | 36.758 | CNC(C(C)=O)C(N)=O | CNC(C(C)=O)C(N)=O | true | CCC(C(C)C)C(C)C | 130.147 | 32.7231 | -1.3513 | 3 | 2 | |
102,771 | 2.34455 | 0.8165 | 0.62561 | 3.8282 | 82.54 | -0.2428 | -0.0217 | 0.2211 | 1,773.5072 | 0.154555 | -422.998636 | -422.987416 | -422.986472 | -423.037455 | 36.907 | COC(CC=O)C#CC | CC#CC(CC=O)OC | false | CCCC(CC)CCC | 126.155 | 34.928 | 0.6137 | 2 | 0 | |
110,764 | 2.56149 | 1.29806 | 1.091 | 4.3284 | 65.13 | -0.2395 | -0.0053 | 0.2342 | 1,139.0663 | 0.123331 | -474.996684 | -474.98797 | -474.987026 | -475.030375 | 32.008 | NC12C(CO)C1OC2=O | NC12C(=O)OC1C2CO | false | CCC1C2CC(C)C12C | O=C1OC2CC12 | 129.115 | 27.3742 | -1.7686 | 4 | 2 |
66,279 | 1.99981 | 1.69812 | 1.40801 | 4.173 | 68.45 | -0.2754 | -0.0589 | 0.2164 | 1,013.5638 | 0.123924 | -437.926716 | -437.918374 | -437.91743 | -437.959784 | 31.03 | OC1(CCCC1=O)C#N | N#CC1(O)CCCC1=O | false | CCC1(C)CCCC1C | O=C1CCCC1 | 125.127 | 29.4208 | -0.00592 | 3 | 1 |
26,239 | 3.91404 | 1.03566 | 0.84727 | 0.9132 | 71.01 | -0.2039 | 0.0354 | 0.2394 | 1,322.0559 | 0.136706 | -455.189162 | -455.180434 | -455.17949 | -455.22276 | 32.734 | CC(O)C1=CN=C(O)N1 | CC(O)c1cnc(O)[nH]1 | false | CC1CCC(C(C)C)C1 | c1c[nH]cn1 | 128.131 | 30.8863 | 0.1686 | 3 | 3 |
129,506 | 4.68382 | 1.1612 | 0.93051 | 3.3372 | 58.59 | -0.2737 | -0.063 | 0.2107 | 1,132.4543 | 0.078381 | -502.139908 | -502.132243 | -502.131299 | -502.172641 | 27.403 | NC(=O)N1N=NC(O)=N1 | NC(=O)n1nnc(O)n1 | false | CC1CCC(C(C)C)C1 | c1nn[nH]n1 | 129.079 | 24.4632 | -1.6945 | 6 | 2 |
84,479 | 4.01809 | 1.20423 | 1.0378 | 1.6067 | 71.65 | -0.2528 | -0.0403 | 0.2125 | 1,120.5425 | 0.124569 | -437.86818 | -437.860481 | -437.859536 | -437.900445 | 29.497 | OC1C=CC2(NC12)C=O | O=CC12C=CC(O)C1N2 | false | CCC12CCC(C)C1C2 | C1=CC2NC2C1 | 125.127 | 30.8655 | -1.1734 | 3 | 2 |
118,797 | 2.13879 | 1.10065 | 0.82219 | 1.6934 | 86.07 | -0.2562 | 0.0226 | 0.2787 | 1,488.3605 | 0.178722 | -387.04923 | -387.038711 | -387.037767 | -387.085133 | 38.355 | CCCC1(C)OC1C#C | C#CC1OC1(C)CCC | false | CCCC1(C)CC1CC | C1CO1 | 124.183 | 37.019 | 1.5772 | 1 | 0 |
82,229 | 2.38046 | 2.05587 | 1.49465 | 2.0161 | 77.53 | -0.2224 | 0.0679 | 0.2903 | 954.2325 | 0.173999 | -403.104796 | -403.097646 | -403.096702 | -403.135852 | 30.175 | OC1C2CN2C2CC1C2 | OC1C2CC(C2)N2CC12 | false | CC1C2CC(C2)C2CC12 | C1C2CC1N1CC1C2 | 125.171 | 33.0128 | -0.1763 | 2 | 1 |
126,132 | 4.51567 | 1.07609 | 0.87831 | 1.2861 | 72.42 | -0.2747 | -0.0622 | 0.2125 | 1,279.4816 | 0.124353 | -434.096753 | -434.088456 | -434.087512 | -434.13063 | 29.34 | CCC(=O)N1C=CN=N1 | CCC(=O)n1ccnn1 | false | CCC(C)C1CCCC1 | c1c[nH]nn1 | 125.131 | 30.9395 | 0.3283 | 4 | 0 |
55,767 | 3.77907 | 1.08364 | 0.96041 | 3.7893 | 72.61 | -0.2341 | 0.0377 | 0.2718 | 1,240.1978 | 0.14742 | -439.078897 | -439.070306 | -439.069362 | -439.113044 | 32.254 | NC(=O)CC12CC1CO2 | NC(=O)CC12CC1CO2 | true | CC(C)CC12CCC1C2 | C1OC2CC12 | 127.143 | 30.6014 | -0.3493 | 2 | 1 |
44,687 | 3.38794 | 1.48572 | 1.13919 | 4.9453 | 70.04 | -0.2321 | -0.0089 | 0.2231 | 1,038.8912 | 0.126674 | -437.902448 | -437.895306 | -437.894362 | -437.934313 | 27.379 | O=C1OC2C=CCNC12 | O=C1OC2C=CCNC12 | true | CC1CC2CCCCC12 | O=C1OC2C=CCNC12 | 125.127 | 30.8107 | -0.5602 | 3 | 1 |
117,477 | 6.07707 | 0.58945 | 0.56533 | 3.54 | 68.15 | -0.2658 | -0.0376 | 0.2283 | 1,918.5478 | 0.131259 | -496.115419 | -496.105031 | -496.104087 | -496.153737 | 33.578 | COCC(=O)OCC=O | COCC(=O)OCC=O | true | CCCCC(C)CCC | 132.115 | 28.899 | -0.6251 | 4 | 0 | |
89,030 | 3.95676 | 0.6845 | 0.62745 | 1.513 | 80.25 | -0.2445 | -0.01 | 0.2346 | 1,830.7763 | 0.178829 | -424.236931 | -424.226277 | -424.225333 | -424.274604 | 36.995 | CC1OC1CCC(C)=O | CC(=O)CCC1OC1C | false | CC(C)CCC1CC1C | C1CO1 | 128.171 | 34.25 | 1.1429 | 2 | 0 |
96,165 | 2.4878 | 1.44975 | 1.00323 | 2.1214 | 82.01 | -0.2211 | 0.0763 | 0.2974 | 1,224.9456 | 0.196526 | -404.329341 | -404.321005 | -404.32006 | -404.361742 | 33.689 | OC1CCCC2CN2C1 | OC1CCCC2CN2C1 | true | CC1CCCC2CC2C1 | C1CCC2CN2CC1 | 127.187 | 35.2188 | 0.2154 | 2 | 1 |
119,646 | 4.38848 | 0.96143 | 0.92052 | 2.9579 | 78.06 | -0.2405 | 0.0724 | 0.313 | 1,324.8904 | 0.17152 | -403.08627 | -403.077884 | -403.07694 | -403.11982 | 31.94 | OCCC12CC3C(C1)N23 | OCCC12CC3C(C1)N32 | false | CCCC12CC3C(C1)C32 | C1C2CC3C1N23 | 125.171 | 33.0828 | -0.0322 | 2 | 1 |
13,688 | 3.65008 | 1.38463 | 1.1457 | 2.9906 | 69.41 | -0.2279 | 0.0276 | 0.2555 | 1,066.1467 | 0.153471 | -381.109629 | -381.10086 | -381.099915 | -381.143979 | 30.9 | CN1CC1CNC=O | CN1CC1CNC=O | true | CCCCC1CC1C | C1CN1 | 114.148 | 30.4847 | -0.9536 | 2 | 1 |
21,194 | 6.91471 | 1.32029 | 1.12152 | 4.7579 | 59.84 | -0.2052 | 0.0439 | 0.2492 | 1,007.2469 | 0.109238 | -412.064901 | -412.057281 | -412.056337 | -412.096765 | 27.446 | CNC1=NC(O)=NN1 | CNc1nc(O)n[nH]1 | false | CCC1CCC(C)C1 | c1nc[nH]n1 | 114.108 | 27.5942 | -0.448 | 4 | 3 |
105,126 | 2.44448 | 1.22265 | 0.95852 | 1.5273 | 75.49 | -0.2988 | -0.0269 | 0.2719 | 1,236.2154 | 0.123715 | -396.930214 | -396.921112 | -396.920168 | -396.964452 | 32.283 | CCC1(NC1C#N)C#N | CCC1(C#N)NC1C#N | false | CCC1CC1(CC)CC | C1CN1 | 121.143 | 31.1717 | 0.15416 | 3 | 1 |
75,555 | 2.0861 | 1.64878 | 1.1049 | 1.5528 | 83.9 | -0.2397 | 0.0173 | 0.257 | 1,161.6486 | 0.158582 | -385.86408 | -385.855228 | -385.854284 | -385.897471 | 33.602 | CC1=CCOCC1C#C | C#CC1COCC=C1C | false | CCC1CCCCC1C | C1=CCOCC1 | 122.167 | 36.899 | 1.2123 | 1 | 0 |
4,408 | 3.84252 | 2.09431 | 1.35609 | 3.5932 | 66.47 | -0.2136 | -0.0313 | 0.1823 | 838.3941 | 0.09765 | -394.829842 | -394.823152 | -394.822207 | -394.860545 | 25.519 | NC1=NC=CC(=N)O1 | N=c1ccnc(N)o1 | false | CC1CCCC(C)C1 | N=c1ccnco1 | 111.104 | 26.7701 | -0.26373 | 4 | 2 |
96,539 | 1.93141 | 1.7331 | 1.37736 | 2.6068 | 71.4 | -0.2378 | -0.0205 | 0.2174 | 1,054.7179 | 0.160059 | -460.174662 | -460.166163 | -460.165219 | -460.207652 | 32.413 | OC1COCCCC1=O | O=C1CCCOCC1O | false | CC1CCCCCC1C | O=C1CCCOCC1 | 130.143 | 31.0668 | -0.2732 | 3 | 1 |
104,775 | 2.90705 | 1.00244 | 0.86185 | 1.1949 | 70.04 | -0.2586 | -0.0389 | 0.2197 | 1,346.0303 | 0.146369 | -476.190974 | -476.181529 | -476.180585 | -476.225737 | 34.093 | OCC1(CO)NC1C=O | O=CC1NC1(CO)CO | false | CCC1CC1(CC)CC | C1CN1 | 131.131 | 29.8903 | -2.1195 | 4 | 3 |
63,703 | 2.49642 | 1.56161 | 1.19599 | 2.0921 | 78.07 | -0.2381 | 0.0672 | 0.3053 | 1,117.7725 | 0.181006 | -424.203613 | -424.194625 | -424.19368 | -424.236558 | 36.116 | CC1(O)CC2(O)CCC12 | CC1(O)CC2(O)CCC12 | true | CC1(C)CC2(C)CCC12 | C1CC2CCC12 | 128.171 | 32.9146 | 0.2822 | 2 | 2 |
73,830 | 2.64889 | 1.36068 | 1.03078 | 1.5084 | 85.73 | -0.2089 | 0.0289 | 0.2378 | 1,237.7767 | 0.181208 | -387.100647 | -387.091358 | -387.090414 | -387.133976 | 36.054 | CC1=C(C)C2CC2(O)C1 | CC1=C(C)C2CC2(O)C1 | true | CC1CC2(C)CC2C1C | C1=CC2CC2C1 | 124.183 | 36.0478 | 1.4775 | 1 | 1 |
37,690 | 3.25913 | 2.19341 | 1.77443 | 1.5843 | 78.42 | -0.2188 | 0.0095 | 0.2283 | 823.6484 | 0.152562 | -364.765478 | -364.759897 | -364.758952 | -364.794922 | 25.399 | C1C2C3C4C=CC2N1C34 | C1=CC2C3CN2C2C1C32 | false | C1CC2C3C4CC(C14)C23 | C1=CC2C3CN2C2C1C32 | 119.167 | 33.892 | 0.4848 | 1 | 0 |
81,144 | 2.60232 | 1.50847 | 1.28768 | 1.9291 | 81.42 | -0.2462 | 0.0226 | 0.2688 | 1,076.5057 | 0.158986 | -385.841805 | -385.833589 | -385.832645 | -385.874149 | 32.681 | CC1C2CCC1(O2)C#C | C#CC12CCC(O1)C2C | false | CCC12CCC(C1)C2C | C1CC2CC1O2 | 122.167 | 34.835 | 1.1871 | 1 | 0 |
46,901 | 3.48125 | 1.39377 | 1.07873 | 4.7401 | 73.69 | -0.2491 | 0.0336 | 0.2828 | 1,107.1913 | 0.14984 | -439.072853 | -439.065236 | -439.064292 | -439.105364 | 29.559 | N=C1OCC2CC2CO1 | N=C1OCC2CC2CO1 | true | CC1CCC2CC2CC1 | N=C1OCC2CC2CO1 | 127.143 | 31.2277 | 0.60407 | 3 | 1 |
92,581 | 2.76231 | 1.68717 | 1.35319 | 1.4301 | 72.26 | -0.2493 | 0.0173 | 0.2666 | 997.9109 | 0.149396 | -439.082789 | -439.07513 | -439.074186 | -439.115158 | 29.113 | CC1OC2COC=NC12 | CC1OC2COC=NC12 | true | CC1CC2CCCCC12 | C1=NC2COC2CO1 | 127.143 | 32.567 | 0.2008 | 3 | 0 |
114,351 | 3.14438 | 0.98561 | 0.95552 | 1.2548 | 85.46 | -0.2572 | 0.0764 | 0.3335 | 1,388.5718 | 0.205943 | -388.260174 | -388.250833 | -388.249889 | -388.294467 | 35.816 | CC1CC2C(CO)CC12 | CC1CC2C(CO)CC12 | true | CCC1CC2C(C)CC12 | C1CC2CCC12 | 126.199 | 35.9538 | 1.2708 | 1 | 1 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.