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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
12,820 | 3.44594 | 1.92962 | 1.54368 | 0.7754 | 70.75 | -0.2407 | 0.0739 | 0.3146 | 893.4967 | 0.167615 | -365.046332 | -365.039029 | -365.038085 | -365.07743 | 28.873 | CC12CCOCC1N2 | CC12CCOCC1N2 | true | CC12CCCCC1C2 | C1CC2NC2CO1 | 113.16 | 30.7647 | 0.1372 | 2 | 1 |
74,935 | 2.95763 | 1.75421 | 1.48123 | 1.6923 | 79.65 | -0.2283 | 0.0102 | 0.2385 | 967.4368 | 0.16125 | -385.857612 | -385.850689 | -385.849745 | -385.888554 | 28.956 | CC1=CC2OC3C2CC13 | CC1=CC2OC3C1CC23 | false | CC1CC2CC3C1CC23 | C1=CC2OC3C1CC23 | 122.167 | 34.015 | 1.3498 | 1 | 0 |
78,521 | 2.32454 | 1.81966 | 1.18355 | 1.3175 | 84.18 | -0.2078 | 0.0824 | 0.2903 | 1,123.1904 | 0.180967 | -383.164517 | -383.155534 | -383.154589 | -383.197423 | 34.968 | CN1C2C3(C)NC2(C)C13 | CN1C2C3(C)NC2(C)C13 | true | CC1C2C3(C)CC2(C)C13 | N1C2C3NC2C13 | 124.187 | 35.2847 | -0.1968 | 2 | 1 |
69,886 | 2.7954 | 1.65709 | 1.20684 | 3.2854 | 70.97 | -0.2355 | 0.0034 | 0.2389 | 997.6433 | 0.112293 | -416.724875 | -416.717324 | -416.71638 | -416.756661 | 29.605 | OC12CC1C1NC21C#N | N#CC12NC1C1CC12O | false | CCC12CC1C1CC12C | C1C2C1C1NC21 | 122.127 | 28.3245 | -1.01482 | 3 | 2 |
36,643 | 5.74764 | 0.71151 | 0.69905 | 2.3334 | 76.76 | -0.2494 | 0.0304 | 0.2798 | 1,584.3286 | 0.147769 | -401.888877 | -401.880664 | -401.87972 | -401.922831 | 30.377 | N#CCCC1C2CC1O2 | N#CCCC1C2CC1O2 | true | CCCCC1C2CC1C2 | C1C2CC1O2 | 123.155 | 31.615 | 1.07748 | 2 | 0 |
40,738 | 4.20787 | 1.17357 | 1.10751 | 2.3355 | 67.26 | -0.2498 | 0.0853 | 0.3352 | 1,122.6707 | 0.135658 | -458.90487 | -458.897338 | -458.896394 | -458.937674 | 28.438 | C1OC1C1OC2CC2O1 | C1C2OC(C3CO3)OC12 | false | C1CC1C1CC2CC2C1 | C1C2OC(C3CO3)OC12 | 128.127 | 27.891 | -0.101 | 3 | 0 |
61,701 | 2.33377 | 1.33554 | 1.07875 | 4.3293 | 75.86 | -0.2497 | -0.0403 | 0.2094 | 1,167.2842 | 0.130386 | -421.808613 | -421.798489 | -421.797544 | -421.843688 | 35.695 | CC(CC=O)(C=O)C#C | C#CC(C)(C=O)CC=O | false | CCCC(C)(CC)CC | 124.139 | 33.685 | 0.4138 | 2 | 0 | |
15,241 | 2.36089 | 2.08589 | 1.43415 | 4.5358 | 66.02 | -0.2416 | 0.0262 | 0.2677 | 924.32 | 0.129841 | -379.896601 | -379.887889 | -379.886945 | -379.929964 | 30.435 | COC1C(N)C1C#N | COC1C(N)C1C#N | true | CCC1C(C)C1CC | C1CC1 | 112.132 | 27.8754 | -0.51792 | 3 | 1 |
115,908 | 3.2602 | 1.22908 | 1.0706 | 2.6183 | 77.64 | -0.2329 | 0.0722 | 0.3051 | 1,191.4275 | 0.184658 | -424.204101 | -424.195998 | -424.195054 | -424.236633 | 32.158 | OCC1COC2CC1C2 | OCC1COC2CC1C2 | true | CCC1CCC2CC1C2 | C1CC2CC(C2)O1 | 128.171 | 33.0398 | 0.4037 | 2 | 1 |
22,997 | 3.087 | 1.04158 | 0.92102 | 2.044 | 71.81 | -0.2491 | -0.0093 | 0.2398 | 1,301.4049 | 0.145134 | -476.151925 | -476.142438 | -476.141494 | -476.186564 | 34.519 | CC(O)C1OCC1=NO | CC(O)C1OCC1=NO | true | CCC1CCC1C(C)C | N=C1COC1 | 131.131 | 30.6423 | -0.4038 | 4 | 2 |
79,829 | 2.25036 | 1.80929 | 1.4085 | 2.2995 | 78.05 | -0.2312 | 0.0735 | 0.3047 | 1,030.1872 | 0.171943 | -403.116042 | -403.107992 | -403.107048 | -403.148121 | 32.058 | CC12C3C(O)C1CCN23 | CC12C3CCN1C2C3O | false | CC1C2CCC3C1C23C | C1CN2C3CC1C32 | 125.171 | 33.0128 | -0.1763 | 2 | 1 |
40,149 | 2.49797 | 1.60778 | 1.27503 | 1.8529 | 78.28 | -0.2399 | 0.0546 | 0.2945 | 1,076.5519 | 0.171476 | -403.090083 | -403.081979 | -403.081035 | -403.122896 | 31.662 | C1NC11COC11CCC1 | C1CC2(C1)OCC21CN1 | false | C1CC2(C1)CCC21CC1 | C1CC2(C1)OCC21CN1 | 125.171 | 33.2677 | 0.2813 | 2 | 1 |
76,794 | 1.99909 | 1.7687 | 1.16752 | 1.0736 | 78.37 | -0.2442 | 0.0554 | 0.2996 | 1,138.1617 | 0.181463 | -424.199664 | -424.190205 | -424.189261 | -424.2336 | 36.238 | CC1C(O)C(O)C11CC1 | CC1C(O)C(O)C12CC2 | false | CC1C(C)C2(CC2)C1C | C1CC2(C1)CC2 | 128.171 | 32.8446 | 0.1381 | 2 | 2 |
117,194 | 3.5395 | 0.86137 | 0.74462 | 2.2192 | 80.41 | -0.2364 | -0.011 | 0.2254 | 1,597.9614 | 0.179469 | -424.238702 | -424.228409 | -424.227465 | -424.274707 | 37.547 | CCCC(=O)C1(O)CC1 | CCCC(=O)C1(O)CC1 | true | CCCC(C)C1(C)CC1 | C1CC1 | 128.171 | 34.0988 | 0.8805 | 2 | 1 |
1,570 | 5.74284 | 1.08531 | 0.97761 | 0.0449 | 78.49 | -0.2976 | 0.0854 | 0.383 | 1,297.8598 | 0.216515 | -276.204532 | -276.194768 | -276.193824 | -276.239054 | 34.924 | CCCC(C)CC | CCCC(C)CC | true | CCCC(C)CC | 100.205 | 34.363 | 2.8326 | 0 | 0 | |
37,127 | 3.59275 | 1.59762 | 1.51328 | 1.2859 | 76.89 | -0.1904 | 0.0774 | 0.2678 | 953.1068 | 0.161011 | -385.804691 | -385.797838 | -385.796894 | -385.835414 | 29.1 | C1C2C1C13CC21CCO3 | C1CC23CC2(O1)C1CC13 | false | C1CC23CC2(C1)C1CC13 | C1CC23CC2(O1)C1CC13 | 122.167 | 31.947 | 1.1853 | 1 | 0 |
124,101 | 3.69969 | 1.611 | 1.15784 | 3.4574 | 66.35 | -0.2232 | 0.0176 | 0.2408 | 984.9705 | 0.116831 | -453.957228 | -453.950659 | -453.949715 | -453.988196 | 25.698 | C1OCC2=CNN=C2O1 | c1[nH]nc2c1COCO2 | false | C1CCC2CCCC2C1 | c1[nH]nc2c1COCO2 | 126.115 | 28.8717 | 0.2762 | 3 | 1 |
112,683 | 2.47491 | 1.3839 | 1.17165 | 3.018 | 68.26 | -0.2391 | 0.0056 | 0.2447 | 1,131.4275 | 0.148467 | -476.258198 | -476.249421 | -476.248477 | -476.291953 | 32.106 | COC1CC(N)C(=O)O1 | COC1CC(N)C(=O)O1 | true | CCC1CC(C)C(C)C1 | O=C1CCCO1 | 131.131 | 29.4814 | -0.7669 | 4 | 1 |
122,264 | 2.81482 | 0.95574 | 0.78704 | 4.5461 | 77.2 | -0.2333 | 0.0333 | 0.2665 | 1,466.1889 | 0.158557 | -419.186936 | -419.17722 | -419.176276 | -419.222292 | 35.142 | OCCNC1(CC1)C#N | N#CC1(NCCO)CC1 | false | CCCCC1(CC)CC1 | C1CC1 | 126.159 | 32.6665 | -0.37552 | 3 | 2 |
132,449 | 3.22437 | 1.43898 | 0.99586 | 5.7046 | 69.41 | -0.2085 | -0.0515 | 0.1569 | 1,072.0952 | 0.089238 | -494.052669 | -494.045182 | -494.044238 | -494.084691 | 28.411 | NC1=CN=C(F)C(=N)O1 | N=c1oc(N)cnc1F | false | CC1CCC(C)C(C)C1 | N=c1cncco1 | 129.094 | 26.7281 | -0.12463 | 4 | 2 |
32,041 | 2.9087 | 1.40235 | 0.95197 | 3.557 | 80.29 | -0.1928 | -0.0379 | 0.1549 | 1,181.9782 | 0.125944 | -434.086651 | -434.078667 | -434.077723 | -434.119504 | 29.845 | COC1=CN=CC(=N)N1 | COc1cncc(=N)[nH]1 | false | CCC1CCCC(C)C1 | N=c1cncc[nH]1 | 125.131 | 30.9944 | -0.10223 | 3 | 2 |
78,972 | 3.4085 | 1.8724 | 1.73085 | 0.4593 | 71.98 | -0.238 | 0.0788 | 0.3167 | 862.7126 | 0.150892 | -401.910853 | -401.904641 | -401.903697 | -401.941114 | 26.399 | CC1C2C3OC1C1C3N21 | CC1C2OC3C1N1C2C31 | false | CC1C2CC3C1C1C2C31 | C1C2OC3C1N1C2C31 | 123.155 | 31.028 | -0.1615 | 2 | 0 |
65,937 | 2.24788 | 1.51411 | 1.31753 | 1.2799 | 81.13 | -0.2322 | 0.0411 | 0.2733 | 1,095.5635 | 0.156546 | -385.822253 | -385.813145 | -385.8122 | -385.855861 | 34.873 | CC1(COC11CC1)C#C | C#CC1(C)COC12CC2 | false | CCC1(C)CCC12CC2 | C1CC2(CC2)O1 | 122.167 | 34.857 | 1.1887 | 1 | 0 |
5,612 | 3.14715 | 1.78002 | 1.15322 | 0.3657 | 70.99 | -0.1938 | 0.058 | 0.2518 | 1,015.7961 | 0.14248 | -363.895693 | -363.887232 | -363.886288 | -363.92914 | 30.504 | CC1=CNC=C1CO | Cc1c[nH]cc1CO | false | CCC1CCCC1C | c1cc[nH]c1 | 111.144 | 31.4525 | 0.81542 | 1 | 2 |
111,339 | 2.25679 | 1.7298 | 1.27795 | 1.4319 | 75.31 | -0.227 | 0.0712 | 0.2982 | 1,057.4575 | 0.159628 | -419.108168 | -419.099774 | -419.09883 | -419.141089 | 31.909 | COC1C2NC2C11CN1 | COC1C2NC2C12CN2 | false | CCC1C2CC2C12CC2 | C1NC12CC1NC12 | 126.159 | 32.2424 | -1.3026 | 3 | 2 |
116,987 | 5.20214 | 0.59636 | 0.55796 | 3.6588 | 92.98 | -0.2538 | -0.0559 | 0.1978 | 1,948.127 | 0.121733 | -400.726366 | -400.716268 | -400.715323 | -400.76358 | 34.885 | CCNC(=O)C#CC#C | C#CC#CC(=O)NCC | false | CCCCC(C)CCC | 121.139 | 35.2927 | -0.2409 | 1 | 1 | |
46,210 | 3.1019 | 1.54676 | 1.22174 | 2.9096 | 70.48 | -0.2253 | -0.0278 | 0.1975 | 1,014.9068 | 0.124023 | -437.816126 | -437.808629 | -437.807684 | -437.848406 | 28.379 | O=C1CNC11C2COC12 | O=C1CNC12C1COC12 | false | CC1CCC12C1CCC12 | O=C1CNC12C1COC12 | 125.127 | 28.9707 | -1.0739 | 3 | 1 |
125,774 | 5.89574 | 0.98265 | 0.8467 | 4.2061 | 68.05 | -0.2627 | -0.0371 | 0.2256 | 1,290.5715 | 0.101082 | -470.039103 | -470.03102 | -470.030075 | -470.072542 | 28.181 | CC1=NOC(NC=O)=N1 | Cc1noc(NC=O)n1 | false | CCCC1CCC(C)C1 | c1ncon1 | 127.103 | 28.7217 | -0.05368 | 4 | 1 |
41,925 | 2.27995 | 2.23623 | 1.91725 | 2.2061 | 69.13 | -0.2032 | 0.0614 | 0.2646 | 852.0754 | 0.151956 | -439.055777 | -439.049201 | -439.048257 | -439.086503 | 27.216 | C1OC2CNC3C1C3O2 | C1NC2C3COC1OC32 | false | C1CC2C3CCC1CC23 | C1NC2C3COC1OC32 | 127.143 | 29.8937 | -0.6705 | 3 | 1 |
83,484 | 2.80061 | 1.48563 | 1.44524 | 2.4361 | 77.3 | -0.2151 | -0.0126 | 0.2025 | 1,029.7011 | 0.173619 | -403.169903 | -403.162288 | -403.161344 | -403.201673 | 30.773 | CC1C2CCN1CC2=O | CC1C2CCN1CC2=O | true | CC1CC2CCC1C2C | O=C1CN2CCC1C2 | 125.171 | 34.149 | 0.2795 | 2 | 0 |
599 | 6.09231 | 2.90988 | 2.26761 | 4.1979 | 54.41 | -0.2867 | 0.0307 | 0.3174 | 577.6433 | 0.108412 | -249.363949 | -249.35778 | -249.356836 | -249.393472 | 22.047 | CC1CC1C#N | CC1CC1C#N | true | CCC1CC1C | C1CC1 | 81.118 | 22.884 | 1.16598 | 1 | 0 |
126,922 | 6.79996 | 0.77898 | 0.70771 | 3.1242 | 74.08 | -0.2052 | 0.0292 | 0.2344 | 1,565.8581 | 0.135987 | -455.143789 | -455.134945 | -455.134001 | -455.178044 | 32.266 | CCNC1=CC(O)=NO1 | CCNc1cc(O)no1 | false | CCCC1CCC(C)C1 | c1cnoc1 | 128.131 | 32.3315 | 0.812 | 4 | 2 |
95,085 | 2.31735 | 1.84781 | 1.27578 | 2.4827 | 77.2 | -0.2457 | 0.0624 | 0.3082 | 1,050.191 | 0.184399 | -424.229617 | -424.221502 | -424.220558 | -424.261621 | 33.451 | OC1CCC2CC1(O)C2 | OC1CCC2CC1(O)C2 | true | CC1CCC2CC1(C)C2 | C1CC2CC(C1)C2 | 128.171 | 32.9146 | 0.2822 | 2 | 2 |
121,149 | 3.03817 | 0.89117 | 0.7543 | 1.8096 | 86.27 | -0.2535 | 0.0751 | 0.3286 | 1,606.8115 | 0.204796 | -388.268307 | -388.258604 | -388.25766 | -388.303461 | 36.168 | CCCC1CCC11CO1 | CCCC1CCC12CO2 | false | CCCC1CCC12CC2 | C1CC2(C1)CO2 | 126.199 | 36.315 | 1.9655 | 1 | 0 |
8,381 | 4.13128 | 1.35548 | 1.2398 | 1.525 | 75.89 | -0.2194 | 0.0867 | 0.3061 | 1,089.3495 | 0.175593 | -348.98322 | -348.974656 | -348.973711 | -349.01637 | 32.232 | CC1CC11CC(C)O1 | CC1CC2(CC2C)O1 | false | CC1CC2(C1)CC2C | C1CC2(CC2)O1 | 112.172 | 31.676 | 1.5738 | 1 | 0 |
1,058 | 7.64752 | 1.95347 | 1.59203 | 1.7385 | 51.44 | -0.243 | -0.0015 | 0.2415 | 718.7942 | 0.091537 | -360.533387 | -360.527283 | -360.526339 | -360.563802 | 21.414 | OCC1=CN=CO1 | OCc1cnco1 | false | CCC1CCCC1 | c1cocn1 | 99.089 | 22.4258 | 0.1669 | 3 | 1 |
66,114 | 2.60921 | 1.4868 | 1.3282 | 4.1921 | 74.84 | -0.2449 | 0.0257 | 0.2706 | 1,039.3342 | 0.150293 | -398.123201 | -398.115179 | -398.114235 | -398.155506 | 31.426 | NC1(CCC2NC12)C#N | N#CC1(N)CCC2NC21 | false | CCC1(C)CCC2CC21 | C1CC2NC2C1 | 123.159 | 32.4771 | -0.65832 | 3 | 2 |
101,285 | 2.50831 | 1.09656 | 0.93694 | 1.3072 | 82.14 | -0.2364 | 0.0318 | 0.2681 | 1,348.8903 | 0.167993 | -403.076165 | -403.065899 | -403.064955 | -403.111849 | 37.078 | COC(C)C1NC1C#C | C#CC1NC1C(C)OC | false | CCC(C)C1CC1CC | C1CN1 | 125.171 | 36.0157 | -0.0051 | 2 | 1 |
70,573 | 2.44885 | 1.80569 | 1.31564 | 1.9336 | 81.81 | -0.2176 | 0.0691 | 0.2867 | 1,053.3308 | 0.185132 | -383.23004 | -383.222212 | -383.221268 | -383.261753 | 32.211 | CC12CN1CCC1NC21 | CC12CN1CCC1NC12 | false | CC12CC1CCC1CC12 | C1CN2CC2C2NC12 | 124.187 | 35.3067 | -0.1952 | 2 | 1 |
124,868 | 3.61268 | 1.18232 | 1.17261 | 6.1683 | 75.79 | -0.2456 | 0.0186 | 0.2641 | 1,134.1496 | 0.148914 | -398.132036 | -398.124023 | -398.123079 | -398.16504 | 30.267 | CC1(CC1)N1C=NN=C1 | CC1(n2cnnc2)CC1 | false | CC1(C2CCCC2)CC1 | c1nncn1C1CC1 | 123.159 | 32.904 | 0.7871 | 3 | 0 |
32,600 | 2.68668 | 1.25658 | 0.92151 | 3.2225 | 79.01 | -0.1882 | 0.0345 | 0.2227 | 1,296.3729 | 0.15942 | -419.260341 | -419.250987 | -419.250043 | -419.29485 | 34.291 | CCN1C=C(O)N=C1C | CCn1cc(O)nc1C | false | CCC1CC(C)CC1C | c1c[nH]cn1 | 126.159 | 34.3028 | 0.91702 | 3 | 1 |
24,343 | 3.88265 | 1.59056 | 1.13834 | 2.0908 | 70.03 | -0.2173 | -0.0086 | 0.2087 | 977.2646 | 0.10424 | -436.71738 | -436.710918 | -436.709974 | -436.748895 | 24.617 | C1OC=NC2=COC=C12 | C1=Nc2cocc2CO1 | false | C1CCC2CCCC2C1 | C1=Nc2cocc2CO1 | 123.111 | 31.649 | 1.4696 | 3 | 0 |
21,974 | 5.45754 | 1.65359 | 1.26907 | 3.8849 | 55.97 | -0.2652 | -0.082 | 0.1832 | 847.0352 | 0.072927 | -434.478256 | -434.47222 | -434.471276 | -434.508961 | 21.706 | O=N(=O)C1=COC=C1 | O=[N+]([O-])c1ccoc1 | false | CC(C)C1CCCC1 | c1ccoc1 | 113.072 | 25.3624 | 1.1878 | 3 | 0 |
18,556 | 3.51722 | 1.96911 | 1.57502 | 2.8332 | 70.74 | -0.2349 | -0.0193 | 0.2156 | 861.6285 | 0.155498 | -347.833604 | -347.826716 | -347.825771 | -347.864938 | 27.019 | O=C1CC2CCCC12 | O=C1CC2CCCC12 | true | CC1CC2CCCC12 | O=C1CC2CCCC12 | 110.156 | 30.455 | 1.3755 | 1 | 0 |
16,008 | 3.9035 | 1.73194 | 1.39229 | 0.2812 | 81.72 | -0.2204 | 0.0312 | 0.2516 | 961.4009 | 0.179647 | -311.880425 | -311.873259 | -311.872314 | -311.911477 | 29.194 | C1CC11CCCC=C1 | C1=CC2(CCC1)CC2 | false | C1CCC2(CC1)CC2 | C1=CC2(CCC1)CC2 | 108.184 | 34.658 | 2.5067 | 0 | 0 |
115,150 | 2.84219 | 1.19102 | 0.9491 | 1.9093 | 78.48 | -0.2377 | -0.0277 | 0.2101 | 1,301.0827 | 0.182142 | -424.262494 | -424.253025 | -424.252081 | -424.297437 | 35.237 | CCC1CCC(=O)C1O | CCC1CCC(=O)C1O | true | CCC1CCC(C)C1C | O=C1CCCC1 | 128.171 | 34.0288 | 0.7364 | 2 | 1 |
72,689 | 2.27801 | 1.5516 | 1.46535 | 3.0237 | 72.44 | -0.2308 | -0.0428 | 0.188 | 1,025.1718 | 0.146083 | -439.047836 | -439.039208 | -439.038263 | -439.081212 | 31.962 | CC12COC1(CN2)C=O | CC12COC1(C=O)CN2 | false | CCC12CCC1(C)CC2 | C1OC2CNC12 | 127.143 | 31.1547 | -0.6838 | 3 | 1 |
96,777 | 1.98469 | 1.84923 | 1.09231 | 2.0236 | 76.47 | -0.258 | -0.0138 | 0.2441 | 1,103.1359 | 0.124083 | -396.891054 | -396.882756 | -396.881812 | -396.92425 | 30.137 | CN=C1C(C#N)C2CN12 | CN=C1C(C#N)C2CN12 | true | CCC1C(CC)C2CC12 | N=C1CC2CN12 | 121.143 | 32.956 | -0.14772 | 2 | 0 |
64,352 | 2.5607 | 1.42384 | 1.14475 | 2.9593 | 71.42 | -0.2409 | -0.0278 | 0.2131 | 1,128.1732 | 0.158216 | -460.187097 | -460.178345 | -460.177401 | -460.220286 | 33.72 | CC1(O)COCC(=O)C1 | CC1(O)COCC(=O)C1 | true | CC1CCCC(C)(C)C1 | O=C1CCCOC1 | 130.143 | 31.0668 | -0.2732 | 3 | 1 |
127,051 | 5.33389 | 0.7714 | 0.68681 | 3.6165 | 79.02 | -0.2303 | 0.0284 | 0.2587 | 1,641.4896 | 0.160342 | -419.222809 | -419.213731 | -419.212787 | -419.258243 | 32.041 | CCOCC1=CC=NN1 | CCOCc1ccn[nH]1 | false | CCCCC1CCCC1 | c1cn[nH]c1 | 126.159 | 33.9177 | 0.9462 | 2 | 1 |
37,861 | 2.46917 | 2.18066 | 2.13336 | 1.6186 | 72.43 | -0.1631 | 0.0616 | 0.2248 | 817.0753 | 0.154269 | -398.066027 | -398.060034 | -398.05909 | -398.095936 | 26.29 | N1C2C3NC4C1C4NC23 | N1C2C3NC4C1C4NC23 | true | C1C2C3CC4C1C4CC23 | N1C2C3NC4C1C4NC23 | 123.159 | 32.1351 | -1.9788 | 3 | 3 |
24,848 | 2.36049 | 1.74706 | 1.00399 | 2.3302 | 81.31 | -0.246 | -0.0881 | 0.1579 | 1,104.2383 | 0.115886 | -416.860954 | -416.853649 | -416.852705 | -416.893218 | 27.758 | N=C1NC(=O)C=CC=C1 | N=c1ccccc(=O)[nH]1 | false | CC1CCCCC(C)C1 | N=c1ccccc(=O)[nH]1 | 122.127 | 32.9174 | -0.14563 | 2 | 2 |
122,145 | 2.52898 | 0.76984 | 0.67223 | 1.0979 | 87.47 | -0.2425 | 0.0828 | 0.3254 | 1,862.3624 | 0.225378 | -426.611195 | -426.599232 | -426.598288 | -426.64984 | 41.307 | CCOCC(CC)OC | CCOCC(CC)OC | true | CCCCC(CC)CC | 132.203 | 37.581 | 1.4479 | 2 | 0 | |
15,388 | 2.93844 | 1.52921 | 1.11892 | 4.1159 | 69.98 | -0.2609 | 0.0293 | 0.2901 | 1,087.0421 | 0.141103 | -363.858013 | -363.849493 | -363.848549 | -363.891659 | 30.233 | CCOC1CC1C#N | CCOC1CC1C#N | true | CCCC1CC1CC | C1CC1 | 111.144 | 29.134 | 0.93498 | 2 | 0 |
105,753 | 2.26676 | 1.45761 | 1.16796 | 2.9507 | 71.8 | -0.2858 | 0.0121 | 0.2979 | 1,134.0008 | 0.147357 | -439.098181 | -439.089264 | -439.08832 | -439.132417 | 32.09 | CCC1(COCO1)C#N | CCC1(C#N)COCO1 | false | CCC1(CC)CCCC1 | C1COCO1 | 127.143 | 30.539 | 0.66308 | 3 | 0 |
98,124 | 4.57202 | 0.85467 | 0.73493 | 2.669 | 76.15 | -0.2337 | -0.0462 | 0.1875 | 1,515.0433 | 0.13597 | -451.354326 | -451.344411 | -451.343467 | -451.390117 | 34.076 | CNC(=N)C(=O)NC=N | CNC(=N)C(=O)NC=N | true | CCCC(C)C(C)CC | 128.135 | 33.7128 | -1.09366 | 3 | 4 | |
38,861 | 2.77196 | 1.99387 | 1.85613 | 1.8444 | 72.89 | -0.2378 | 0.0819 | 0.3196 | 867.0872 | 0.163681 | -423.027357 | -423.021072 | -423.020128 | -423.05765 | 26.947 | C1C2OC3CCC2C1O3 | C1CC2C3CC2OC1O3 | false | C1CC2C3CC1CC2C3 | C1CC2C3CC2OC1O3 | 126.155 | 30.875 | 0.9102 | 2 | 0 |
108,268 | 2.36789 | 1.75709 | 1.41918 | 2.1412 | 76.44 | -0.2243 | 0.0102 | 0.2345 | 1,013.9318 | 0.160513 | -419.167993 | -419.159816 | -419.158871 | -419.200562 | 31.396 | COC12CNC1=NCC2 | COC12CCN=C1NC2 | false | CCC12CCCC1CC2 | C1CC2CNC2=N1 | 126.159 | 34.6617 | -0.223 | 3 | 1 |
127,727 | 3.35077 | 1.2501 | 0.92097 | 7.5788 | 75.69 | -0.249 | -0.0452 | 0.2038 | 1,218.8483 | 0.123437 | -434.084542 | -434.075664 | -434.07472 | -434.118601 | 30.618 | CN1N=NC(C=O)=C1C | Cc1c(C=O)nnn1C | false | CCC1CCC(C)C1C | c1c[nH]nn1 | 125.131 | 31.1275 | -0.06398 | 4 | 0 |
107,304 | 2.91818 | 1.21046 | 1.0136 | 1.8911 | 76.8 | -0.2366 | 0.0048 | 0.2414 | 1,240.5338 | 0.158258 | -423.018608 | -423.009838 | -423.008894 | -423.051991 | 33.338 | CC1=CC2OC2(CO)C1 | CC1=CC2OC2(CO)C1 | true | CCC12CC(C)CC1C2 | C1=CC2OC2C1 | 126.155 | 33.0638 | 0.4663 | 2 | 1 |
69,325 | 2.77969 | 1.31032 | 1.24236 | 1.7398 | 84.7 | -0.2496 | 0.0821 | 0.3317 | 1,190.9497 | 0.204596 | -388.309297 | -388.299845 | -388.2989 | -388.34256 | 37.23 | CC12CCC(C)(C)C1O2 | CC1(C)CCC2(C)OC12 | false | CC1(C)CCC2(C)CC12 | C1CC2OC2C1 | 126.199 | 36.293 | 1.9639 | 1 | 0 |
98,364 | 4.26088 | 0.75939 | 0.68087 | 3.5525 | 73.58 | -0.2532 | -0.0236 | 0.2296 | 1,634.0337 | 0.155419 | -460.20912 | -460.198423 | -460.197479 | -460.246906 | 35.773 | COC(=O)C(C)CC=O | COC(=O)C(C)CC=O | true | CCCC(C)C(C)CC | 130.143 | 31.861 | 0.3845 | 3 | 0 | |
26,641 | 3.41329 | 1.26938 | 0.93087 | 1.3949 | 78.47 | -0.1931 | -0.0014 | 0.1917 | 1,187.0586 | 0.112646 | -416.7977 | -416.789063 | -416.788119 | -416.830526 | 32.874 | NC1=C(N)C(=CO1)C#C | C#Cc1coc(N)c1N | false | CCC1CCC(C)C1C | c1ccoc1 | 122.127 | 35.4678 | 0.4253 | 3 | 2 |
31,193 | 2.01418 | 1.6334 | 0.95437 | 4.3399 | 84.5 | -0.2095 | 0.0084 | 0.2179 | 1,225.2074 | 0.136246 | -380.889113 | -380.880332 | -380.879388 | -380.923318 | 32.376 | CCC1=C(N=CN1)C#C | C#Cc1nc[nH]c1CC | false | CCC1CCCC1CC | c1c[nH]cn1 | 120.155 | 35.9007 | 0.9534 | 1 | 1 |
109,641 | 2.31043 | 1.33895 | 1.09188 | 1.6782 | 72.23 | -0.2256 | 0.022 | 0.2476 | 1,171.8132 | 0.132113 | -458.883452 | -458.873785 | -458.872841 | -458.917578 | 35.667 | COC1C(O)C1(O)C#C | C#CC1(O)C(O)C1OC | false | CCC1C(C)C1(C)CC | C1CC1 | 128.127 | 30.5866 | -1.2598 | 3 | 2 |
74,324 | 5.1579 | 0.85227 | 0.77235 | 5.9455 | 79.98 | -0.2469 | 0.0025 | 0.2493 | 1,465.4986 | 0.147008 | -401.975302 | -401.966289 | -401.965345 | -402.009811 | 32.202 | CC1=CC(CC#N)OC1 | CC1=CC(CC#N)OC1 | true | CCCC1CCC(C)C1 | C1=CCOC1 | 123.155 | 33.727 | 1.24518 | 2 | 0 |
67,109 | 2.60851 | 2.10153 | 1.75844 | 1.1391 | 70.94 | -0.2341 | 0.0648 | 0.2989 | 858.0064 | 0.136017 | -421.704612 | -421.697819 | -421.696874 | -421.735363 | 27.891 | CC12C3OC11COC2C31 | CC12C3OCC14OC2C34 | false | CC12C3CCC14CC2C34 | C1OC2C3C4OC13C24 | 124.139 | 28.941 | 0.1725 | 2 | 0 |
81,171 | 2.53845 | 1.49552 | 1.33002 | 2.6076 | 72.2 | -0.2496 | -0.0361 | 0.2134 | 1,035.3178 | 0.148362 | -439.062421 | -439.054395 | -439.053451 | -439.095036 | 30.878 | OC1C2CCC1(N2)C=O | O=CC12CCC(N1)C2O | false | CCC12CCC(C1)C2C | C1CC2CC1N2 | 127.143 | 30.9595 | -0.9494 | 3 | 2 |
123,057 | 2.76351 | 1.01571 | 0.78497 | 3.09 | 76.05 | -0.2384 | 0.0743 | 0.3127 | 1,482.4823 | 0.18075 | -461.311798 | -461.301889 | -461.300945 | -461.347935 | 34.526 | COCCOC1COC1 | COCCOC1COC1 | true | CCCCCC1CCC1 | C1COC1 | 132.159 | 32.435 | 0.0482 | 3 | 0 |
39,826 | 2.9406 | 1.49267 | 1.4697 | 2.8038 | 73.57 | -0.2489 | 0.07 | 0.3189 | 1,003.7798 | 0.161001 | -422.989218 | -422.981932 | -422.980988 | -423.020743 | 29.353 | C1OC11C2CCCC1O2 | C1CC2OC(C1)C21CO1 | false | C1CC2CC(C1)C21CC1 | C1CC2OC(C1)C21CO1 | 126.155 | 31.195 | 0.7067 | 2 | 0 |
34,586 | 4.52245 | 1.00349 | 0.88346 | 1.7266 | 84.48 | -0.2314 | -0.0203 | 0.2112 | 1,297.749 | 0.134858 | -384.654312 | -384.646181 | -384.645237 | -384.687266 | 31.288 | C#CC1=CCC2(CO2)C1 | C#CC1=CCC2(CO2)C1 | true | CCC1CCC2(CC2)C1 | C1=CCC2(C1)CO2 | 120.151 | 34.833 | 1.1088 | 1 | 0 |
89,650 | 4.90279 | 1.0291 | 0.98208 | 2.0523 | 68.41 | -0.2528 | 0.0537 | 0.3065 | 1,213.2699 | 0.13486 | -458.891968 | -458.883989 | -458.883045 | -458.924909 | 30.196 | OC1CC2(OC12)C1CO1 | OC1CC2(C3CO3)OC12 | false | CC1CC2(C3CC3)CC12 | C1OC1C12CCC1O2 | 128.127 | 27.9678 | -0.7126 | 3 | 1 |
12,633 | 3.30152 | 1.82981 | 1.34614 | 1.3668 | 68.22 | -0.2577 | 0.0011 | 0.2588 | 930.9706 | 0.153999 | -384.943979 | -384.935955 | -384.935011 | -384.976076 | 31.079 | CC1C(O)C=CC1O | CC1C(O)C=CC1O | true | CC1CCC(C)C1C | C1=CCCC1 | 114.144 | 30.3176 | -0.0859 | 2 | 2 |
60,709 | 3.63538 | 0.62842 | 0.58272 | 2.2806 | 84 | -0.2478 | -0.0297 | 0.2181 | 1,884.5833 | 0.131479 | -384.635211 | -384.62468 | -384.623736 | -384.67388 | 35.817 | CC(C=O)C#CCC#C | C#CCC#CC(C)C=O | false | CCCCCC(C)CC | 120.151 | 36.454 | 0.8481 | 1 | 0 | |
119,914 | 2.65472 | 0.91324 | 0.83928 | 1.75 | 83.68 | -0.241 | 0.073 | 0.3141 | 1,538.5355 | 0.20224 | -425.401413 | -425.390216 | -425.389272 | -425.437891 | 40.314 | COCC1C(C)C1(C)O | COCC1C(C)C1(C)O | true | CCCC1C(C)C1(C)C | C1CC1 | 130.187 | 35.1538 | 0.6497 | 2 | 1 |
49,562 | 2.07903 | 1.89876 | 1.24617 | 2.2487 | 75.92 | -0.244 | -0.0262 | 0.2178 | 1,044.1055 | 0.14719 | -401.892492 | -401.884394 | -401.88345 | -401.926458 | 30.545 | O=CC1C2CC2C11CN1 | O=CC1C2CC2C12CN2 | false | CCC1C2CC2C12CC2 | C1C2CC3(CN3)C12 | 123.155 | 31.8847 | -0.2068 | 2 | 1 |
127,636 | 2.48624 | 1.81431 | 1.06261 | 2.3295 | 79.86 | -0.2278 | -0.0514 | 0.1765 | 1,104.4709 | 0.136664 | -418.061043 | -418.052604 | -418.05166 | -418.09422 | 30.841 | CN1N=CC=C(C)C1=O | Cc1ccnn(C)c1=O | false | CC1CCCC(C)C1C | O=c1cccn[nH]1 | 124.143 | 34.215 | 0.08872 | 3 | 0 |
91,289 | 2.72409 | 1.52897 | 1.32108 | 2.9645 | 71.98 | -0.2595 | 0.0207 | 0.2802 | 1,025.5499 | 0.149121 | -439.093614 | -439.08584 | -439.084896 | -439.126699 | 30.115 | OC1CC2OC(=N)CC12 | N=C1CC2C(O)CC2O1 | false | CC1CC2CC(C)C2C1 | N=C1CC2CCC2O1 | 127.143 | 31.3305 | 0.13337 | 3 | 2 |
65,472 | 2.77544 | 1.22783 | 1.07274 | 1.0546 | 85.75 | -0.2354 | 0.0877 | 0.323 | 1,273.5319 | 0.203145 | -388.258817 | -388.249036 | -388.248092 | -388.292994 | 38.329 | CC1(CC1)OC1(C)CC1 | CC1(OC2(C)CC2)CC1 | false | CC1(CC2(C)CC2)CC1 | C1CC1OC1CC1 | 126.199 | 36.363 | 2.108 | 1 | 0 |
126,402 | 5.38878 | 0.89315 | 0.81658 | 4.0581 | 76.07 | -0.2791 | -0.0632 | 0.2159 | 1,395.8647 | 0.124945 | -434.094748 | -434.086446 | -434.085502 | -434.128843 | 29.179 | CCC1=NN(C=O)N=C1 | CCc1cnn(C=O)n1 | false | CCC1CCC(CC)C1 | c1cn[nH]n1 | 125.131 | 31.5485 | -0.1212 | 4 | 0 |
116,171 | 2.86771 | 1.03099 | 0.80501 | 2.4726 | 82.53 | -0.247 | 0.0762 | 0.3232 | 1,476.1881 | 0.20629 | -425.438319 | -425.42872 | -425.427776 | -425.472756 | 36.415 | COC1CCCC(O)C1 | COC1CCCC(O)C1 | true | CCC1CCCC(C)C1 | C1CCCCC1 | 130.187 | 35.2718 | 0.9363 | 2 | 1 |
9,727 | 3.48479 | 1.69599 | 1.56316 | 1.0297 | 66.06 | -0.2599 | 0.0316 | 0.2915 | 885.6754 | 0.129184 | -383.702932 | -383.69503 | -383.694086 | -383.735343 | 29.209 | CC1(COCO1)C#C | C#CC1(C)COCO1 | false | CCC1(C)CCCC1 | C1COCO1 | 112.128 | 29.142 | 0.3826 | 2 | 0 |
60,062 | 2.86771 | 1.06201 | 0.90934 | 2.179 | 82.09 | -0.2443 | 0.0669 | 0.3113 | 1,405.8599 | 0.202688 | -425.406169 | -425.395714 | -425.39477 | -425.442011 | 38.412 | CC(C)OC1(C)COC1 | CC(C)OC1(C)COC1 | true | CC(C)CC1(C)CCC1 | C1COC1 | 130.187 | 35.445 | 1.2003 | 2 | 0 |
77,566 | 2.17645 | 1.41191 | 1.27675 | 0.2644 | 92.64 | -0.2409 | 0.0816 | 0.3225 | 1,229.6512 | 0.227042 | -352.347041 | -352.336769 | -352.335825 | -352.380977 | 40.255 | CC1C2(C)CC2C1(C)C | CC1C(C)(C)C2CC12C | false | CC1C(C)(C)C2CC12C | C1CC2CC12 | 124.227 | 39.159 | 2.6885 | 0 | 0 |
22,390 | 2.75184 | 1.53509 | 1.15689 | 1.3568 | 71.91 | -0.2371 | 0.0055 | 0.2426 | 1,059.1525 | 0.136691 | -455.061988 | -455.054242 | -455.053298 | -455.093953 | 30.735 | ON=C1CN2CC1(O)C2 | ON=C1CN2CC1(O)C2 | true | CCC1CC2CC1(C)C2 | N=C1CN2CC1C2 | 128.131 | 30.6113 | -1.1231 | 4 | 2 |
13,386 | 5.7289 | 1.08275 | 0.96461 | 0.8869 | 77.02 | -0.2371 | 0.0277 | 0.2647 | 1,256.9452 | 0.177026 | -349.013268 | -349.004802 | -349.003858 | -349.047023 | 30.901 | CCOC1CC=CC1 | CCOC1CC=CC1 | true | CCCC1CCCC1 | C1=CCCC1 | 112.172 | 33.788 | 1.7415 | 1 | 0 |
20,380 | 4.72852 | 2.00128 | 1.44976 | 3.5441 | 66.41 | -0.2388 | -0.0055 | 0.2333 | 827.7506 | 0.122199 | -362.665741 | -362.659688 | -362.658744 | -362.696014 | 23.287 | C1CC2=C(C1)C=NO2 | c1noc2c1CCC2 | false | C1CC2CCCC2C1 | c1noc2c1CCC2 | 109.128 | 28.528 | 1.1633 | 2 | 0 |
66,433 | 2.57606 | 1.67545 | 1.3456 | 1.4166 | 79.72 | -0.2078 | 0.0683 | 0.2761 | 1,047.2539 | 0.156767 | -385.786598 | -385.777942 | -385.776998 | -385.819176 | 33.763 | CC12C3C1C1(C)C3C21O | CC12C3C1C1(C)C3C21O | true | CC12C3C1C1(C)C3C21C | C12C3C1C1C2C31 | 122.167 | 31.6338 | 0.6331 | 1 | 1 |
6,867 | 3.28322 | 1.74685 | 1.53584 | 1.9773 | 70.58 | -0.2398 | 0.0625 | 0.3023 | 932.7515 | 0.177734 | -386.155699 | -386.147691 | -386.146747 | -386.187271 | 31.806 | CC1(O)CCOCC1 | CC1(O)CCOCC1 | true | CC1(C)CCCCC1 | C1CCOCC1 | 116.16 | 30.6768 | 0.5478 | 2 | 1 |
18,704 | 3.21374 | 2.15064 | 1.49897 | 1.8161 | 72.09 | -0.2464 | 0.0175 | 0.2639 | 870.7256 | 0.1559 | -347.804044 | -347.796981 | -347.796037 | -347.834997 | 28.269 | OC1C=CCC2CC12 | OC1C=CCC2CC12 | true | CC1CCCC2CC12 | C1=CCC2CC2C1 | 110.156 | 31.3608 | 0.9433 | 1 | 1 |
77,774 | 2.44247 | 1.64899 | 1.36809 | 4.4499 | 78.22 | -0.2449 | -0.05 | 0.1949 | 1,033.1107 | 0.147193 | -401.969587 | -401.961263 | -401.960319 | -402.002078 | 31.868 | CC1N2C(=O)C=CC12C | CC1N2C(=O)C=CC12C | true | CC1CCC2(C)C(C)C12 | O=C1C=CC2CN12 | 123.155 | 33.853 | 0.5456 | 1 | 0 |
21,190 | 6.74577 | 1.29436 | 1.10709 | 3.6789 | 68 | -0.2096 | 0.0434 | 0.2529 | 1,072.1866 | 0.132108 | -376.135959 | -376.127771 | -376.126827 | -376.168604 | 29 | CNC1=NC(C)=NN1 | CNc1nc(C)n[nH]1 | false | CCC1CCC(C)C1 | c1nc[nH]n1 | 112.136 | 30.6664 | 0.15482 | 3 | 2 |
50,648 | 3.28797 | 1.11182 | 0.87194 | 2.5713 | 69.47 | -0.26 | -0.0391 | 0.2208 | 1,264.3968 | 0.135915 | -459.015318 | -459.006997 | -459.006052 | -459.049095 | 29.962 | O=CC1CCOC(=O)C1 | O=CC1CCOC(=O)C1 | true | CCC1CCCC(C)C1 | O=C1CCCCO1 | 128.127 | 29.747 | 0.1385 | 3 | 0 |
23,086 | 3.26621 | 1.26734 | 1.16167 | 0.725 | 72.84 | -0.2253 | 0.0228 | 0.2481 | 1,086.0982 | 0.123752 | -437.776686 | -437.768993 | -437.768049 | -437.808684 | 30.325 | ON=C1C2C3CC1C23O | ON=C1C2CC3C1C23O | false | CCC1C2CC3C1C23C | N=C1C2CC3C1C23 | 125.127 | 29.2583 | -0.1728 | 3 | 2 |
122,560 | 4.69911 | 0.73842 | 0.70091 | 1.2803 | 79.64 | -0.235 | 0.073 | 0.308 | 1,690.9913 | 0.181091 | -424.17101 | -424.161666 | -424.160722 | -424.206345 | 33.998 | CCOCC1OC2CC12 | CCOCC1OC2CC12 | true | CCCCC1CC2CC12 | C1OC2CC12 | 128.171 | 33.261 | 0.8102 | 2 | 0 |
51,150 | 3.16474 | 1.15734 | 0.94277 | 3.3345 | 65.6 | -0.2592 | -0.0345 | 0.2247 | 1,194.5432 | 0.110679 | -457.763306 | -457.755157 | -457.754212 | -457.797399 | 28.936 | O=CCC12CC1OC2=O | O=CCC12CC1OC2=O | true | CCCC12CC1CC2C | O=C1OC2CC12 | 126.111 | 27.611 | -0.1091 | 3 | 0 |
25,806 | 3.94975 | 1.06592 | 0.8527 | 4.7583 | 81.14 | -0.2109 | -0.0149 | 0.196 | 1,322.5255 | 0.137434 | -418.090558 | -418.081889 | -418.080945 | -418.124172 | 32.209 | CC1=CC=C(N1)C(N)=O | Cc1ccc(C(N)=O)[nH]1 | false | CC1CCC(C(C)C)C1 | c1cc[nH]c1 | 124.143 | 34.0476 | 0.42202 | 1 | 2 |
111,693 | 2.38841 | 1.47501 | 1.27745 | 2.1492 | 78.89 | -0.2318 | 0.0743 | 0.3061 | 1,135.3814 | 0.182332 | -424.205893 | -424.196898 | -424.195954 | -424.239553 | 33.636 | COC1C2COC(C)C12 | COC1C2COC(C)C21 | false | CCC1C2CCC(C)C12 | C1OCC2CC12 | 128.171 | 33.191 | 0.6661 | 2 | 0 |
95,931 | 2.35521 | 1.45634 | 1.27491 | 2.1367 | 68.88 | -0.2494 | 0.0021 | 0.2515 | 1,059.7761 | 0.136589 | -455.141441 | -455.132692 | -455.131748 | -455.175183 | 32.546 | NC1COCC1(O)C#N | N#CC1(O)COCC1N | false | CCC1(C)CCCC1C | C1CCOC1 | 128.131 | 29.3572 | -1.40142 | 4 | 2 |
99,037 | 5.25322 | 0.74499 | 0.65861 | 1.9202 | 75.08 | -0.231 | -0.0132 | 0.2178 | 1,666.3935 | 0.146523 | -472.445339 | -472.435202 | -472.434258 | -472.480991 | 35.879 | CN=C(N)NC(=O)CO | CN=C(N)NC(=O)CO | true | CCC(C)CC(C)CC | 131.135 | 32.7749 | -1.9606 | 3 | 3 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.