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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
11,211 | 4.00572 | 1.53602 | 1.19595 | 4.4496 | 62.4 | -0.2481 | -0.0404 | 0.2077 | 964.8983 | 0.119395 | -399.855995 | -399.848579 | -399.847634 | -399.888304 | 26.614 | O=CC1CCC(=O)N1 | O=CC1CCC(=O)N1 | true | CCC1CCC(C)C1 | O=C1CCCN1 | 113.116 | 27.2287 | -0.5361 | 2 | 1 |
103,042 | 2.53335 | 1.65506 | 1.17631 | 3.2621 | 73.09 | -0.2569 | -0.0001 | 0.2568 | 1,050.7694 | 0.136749 | -417.921179 | -417.913172 | -417.912228 | -417.953924 | 30.424 | OCC1(C#N)C2CN1C2 | N#CC1(CO)C2CN1C2 | false | CCC1(CC)C2CC1C2 | C1C2CN1C2 | 124.143 | 30.4928 | -0.81352 | 3 | 1 |
35,225 | 3.4981 | 1.16915 | 1.00973 | 4.9475 | 80.77 | -0.2458 | -0.0087 | 0.2371 | 1,185.7135 | 0.13742 | -380.872234 | -380.864278 | -380.863334 | -380.905861 | 29.754 | N#CC1NC11CCC=C1 | N#CC1NC12C=CCC2 | false | CCC1CC12CCCC2 | C1=CC2(CC1)CN2 | 120.155 | 33.6417 | 0.57058 | 2 | 1 |
111,164 | 3.77667 | 1.04898 | 0.95569 | 1.3391 | 84.42 | -0.2598 | 0.0764 | 0.3362 | 1,312.1517 | 0.182922 | -387.00691 | -386.998477 | -386.997533 | -387.039981 | 33.244 | OCC1C2CC1C21CC1 | OCC1C2CC1C21CC1 | true | CCC1C2CC1C21CC1 | C1C2CC1C21CC1 | 124.183 | 33.8398 | 1.0248 | 1 | 1 |
18,711 | 3.37821 | 2.28418 | 1.57939 | 2.2604 | 68.35 | -0.2321 | 0.0212 | 0.2534 | 831.412 | 0.143857 | -363.866486 | -363.859519 | -363.858575 | -363.89755 | 26.992 | CC1OC=NC2CC12 | CC1OC=NC2CC21 | false | CC1CCCC2CC12 | C1=NC2CC2CO1 | 111.144 | 30.934 | 0.8219 | 2 | 0 |
80,707 | 2.15162 | 1.59701 | 1.38512 | 3.0469 | 64.91 | -0.2414 | -0.0261 | 0.2153 | 1,007.2266 | 0.122285 | -474.961282 | -474.952745 | -474.9518 | -474.994621 | 31.79 | OC1C2NC(C=O)C12O | O=CC1NC2C(O)C12O | false | CCC1CC2C(C)C12C | C1NC2CC12 | 129.115 | 27.7323 | -2.3687 | 4 | 3 |
10,038 | 3.33491 | 1.25556 | 0.97894 | 4.1628 | 74.23 | -0.276 | 0.0301 | 0.3061 | 1,190.9044 | 0.140148 | -326.715406 | -326.706225 | -326.705281 | -326.749519 | 32.492 | CCC(CC#N)C#C | C#CC(CC)CC#N | false | CCCC(CC)CC | 107.156 | 32.844 | 1.55948 | 1 | 0 | |
86,625 | 3.68145 | 0.97852 | 0.86222 | 0.9851 | 78.92 | -0.2463 | 0.0566 | 0.3029 | 1,392.8627 | 0.182163 | -424.195013 | -424.185695 | -424.184751 | -424.229502 | 35.239 | OC1CC(C2CC2)C1O | OC1CC(C2CC2)C1O | true | CC1CC(C2CC2)C1C | C1CC(C2CC2)C1 | 128.171 | 32.8446 | 0.1381 | 2 | 2 |
118,563 | 3.37425 | 0.71065 | 0.61434 | 2.8287 | 76.43 | -0.2532 | -0.0238 | 0.2294 | 1,777.6342 | 0.179481 | -461.359195 | -461.348125 | -461.347181 | -461.396753 | 38.097 | OCCC(CO)CC=O | O=CCC(CO)CCO | false | CCCC(CC)CCC | 132.159 | 32.9596 | -0.4337 | 3 | 2 | |
125,660 | 3.46568 | 1.73839 | 1.16611 | 2.4239 | 72.82 | -0.2059 | 0.0065 | 0.2124 | 989.3504 | 0.115811 | -413.026554 | -413.01938 | -413.018435 | -413.058012 | 27.24 | CC1=NNC2=NC=CN12 | Cc1n[nH]c2nccn12 | false | CC1CCC2CCCC12 | c1cn2cn[nH]c2n1 | 122.131 | 32.0747 | 0.36582 | 3 | 1 |
85,674 | 2.41561 | 1.2853 | 1.10649 | 4.5134 | 79.84 | -0.2463 | 0.0184 | 0.2647 | 1,206.9323 | 0.170436 | -399.321447 | -399.311623 | -399.310679 | -399.355763 | 36.6 | CC1NC(C#N)C1(C)N | CC1NC(C#N)C1(C)N | true | CCC1CC(C)C1(C)C | C1CNC1 | 125.175 | 34.5911 | -0.41232 | 3 | 2 |
79,735 | 2.45193 | 1.7334 | 1.37612 | 1.1013 | 77.84 | -0.2187 | 0.0667 | 0.2854 | 1,031.587 | 0.171884 | -403.10086 | -403.09278 | -403.091835 | -403.132825 | 32.587 | CC12CC3CN3C1C2O | CC12CC3CN3C1C2O | true | CC1C2C3CC3CC12C | C1C2CC2N2CC12 | 125.171 | 33.0128 | -0.1763 | 2 | 1 |
74,597 | 3.8727 | 1.62972 | 1.43369 | 2.0552 | 78.27 | -0.2314 | 0.0114 | 0.2428 | 950.9149 | 0.150152 | -364.759948 | -364.753411 | -364.752467 | -364.79058 | 27.271 | CC1=CC2C3C4C1C2N34 | CC1=CC2C3C1C1C2N31 | false | CC1CC2C3C1C1C2C31 | C1=CC2C3C1C1C2N31 | 119.167 | 33.94 | 0.6273 | 1 | 0 |
48,863 | 3.73698 | 1.43889 | 1.41987 | 2.7261 | 70.43 | -0.246 | -0.0315 | 0.2145 | 958.7973 | 0.137059 | -421.831732 | -421.824718 | -421.823774 | -421.864547 | 27.48 | O=CC12CC3C(C1)C3O2 | O=CC12CC3C(C1)C3O2 | true | CCC12CC3C(C1)C3C2 | C1C2CC3C1C3O2 | 124.139 | 29.882 | 0.3627 | 2 | 0 |
36,225 | 3.68132 | 1.0709 | 0.95815 | 3.4636 | 74.08 | -0.2588 | -0.017 | 0.2418 | 1,225.2559 | 0.124861 | -400.75105 | -400.743352 | -400.742408 | -400.784023 | 28.704 | N#CCC1=CCC2OC12 | N#CCC1=CCC2OC12 | true | CCCC1CCC2CC12 | C1=CC2OC2C1 | 121.139 | 31.591 | 0.99758 | 2 | 0 |
81,674 | 3.58113 | 1.274 | 1.18791 | 3.5637 | 71.56 | -0.2373 | 0.0274 | 0.2647 | 1,075.9448 | 0.149701 | -439.11013 | -439.102485 | -439.101541 | -439.142101 | 30.547 | OC1C2CC1NC(=O)C2 | O=C1CC2CC(N1)C2O | false | CC1CC2CC(C1)C2C | O=C1CC2CC(C2)N1 | 127.143 | 30.6615 | -0.7443 | 2 | 2 |
107,071 | 3.40642 | 1.05065 | 0.89387 | 2.5154 | 83.87 | -0.2449 | 0.027 | 0.2719 | 1,386.0093 | 0.169476 | -403.126957 | -403.117554 | -403.11661 | -403.161473 | 34.431 | CCC12CC1C(O2)=NC | CCC12CC1C(=NC)O2 | false | CCC1CC2(CC)CC12 | N=C1OC2CC12 | 125.171 | 35.573 | 1.2136 | 2 | 0 |
18,426 | 3.9777 | 1.50951 | 1.3536 | 3.366 | 63.56 | -0.2551 | -0.0409 | 0.2142 | 910.2983 | 0.106185 | -382.534085 | -382.527134 | -382.52619 | -382.565664 | 25.587 | O=CC1C2CC(=O)C12 | O=CC1C2CC(=O)C12 | true | CCC1C2CC(C)C12 | O=C1CC2CC12 | 110.112 | 26.158 | 0.0203 | 2 | 0 |
120,647 | 3.51249 | 0.79788 | 0.75555 | 1.1925 | 76.95 | -0.2402 | 0.063 | 0.3032 | 1,605.9488 | 0.179726 | -461.325291 | -461.314705 | -461.313761 | -461.361403 | 37.95 | COCC1CC1(O)CO | COCC1CC1(O)CO | true | CCCC1CC1(C)CC | C1CC1 | 132.159 | 32.0186 | -0.6239 | 3 | 2 |
72,446 | 2.43524 | 2.26313 | 1.5715 | 2.112 | 65.53 | -0.2555 | 0.0825 | 0.338 | 883.6899 | 0.136883 | -458.940729 | -458.933904 | -458.93296 | -458.971555 | 27.857 | CC12COC(O1)C1OC21 | CC12COC(O1)C1OC12 | false | CC12CCC(C1)C1CC12 | C1OC2OC1C1OC21 | 128.127 | 27.891 | -0.101 | 3 | 0 |
3,655 | 3.52739 | 3.48847 | 1.79299 | 4.1512 | 56.29 | -0.2563 | -0.03 | 0.2263 | 681.7208 | 0.100671 | -340.632285 | -340.62535 | -340.624406 | -340.663589 | 23.796 | CC1=C(C)N=NO1 | Cc1nnoc1C | false | CC1CCCC1C | c1conn1 | 98.105 | 23.772 | 0.68644 | 3 | 0 |
60,147 | 3.93625 | 0.82509 | 0.73052 | 2.8139 | 84.78 | -0.2594 | 0.0302 | 0.2896 | 1,615.7521 | 0.193115 | -404.363872 | -404.354043 | -404.353098 | -404.399286 | 36.422 | CC(C)CC1CC(=N)O1 | CC(C)CC1CC(=N)O1 | true | CC(C)CC1CC(C)C1 | N=C1CCO1 | 127.187 | 36.6717 | 1.79867 | 2 | 1 |
23,500 | 3.4174 | 1.53138 | 1.31196 | 1.7182 | 68.3 | -0.2367 | -0.0062 | 0.2305 | 958.2346 | 0.113917 | -453.817134 | -453.810524 | -453.80958 | -453.848124 | 26.673 | ON=C1C2NC3C2OC13 | ON=C1C2NC3C1OC23 | false | CCC1C2CC3C1CC23 | N=C1C2NC3C1OC23 | 126.115 | 28.5942 | -1.062 | 4 | 2 |
103,676 | 4.08605 | 0.87651 | 0.83874 | 6.0572 | 73.25 | -0.2708 | 0.0313 | 0.3021 | 1,383.0937 | 0.146787 | -439.085852 | -439.076727 | -439.075783 | -439.11983 | 34.025 | OCC1(O)CC(C1)C#N | N#CC1CC(O)(CO)C1 | false | CCC1CC(C)(CC)C1 | C1CCC1 | 127.143 | 30.3726 | -0.35662 | 3 | 2 |
58,669 | 1.91672 | 1.4627 | 1.13738 | 0.9838 | 78.4 | -0.2597 | 0.0185 | 0.2781 | 1,205.5222 | 0.154744 | -422.974918 | -422.964579 | -422.963635 | -423.009989 | 37.87 | CC(O)C1(OC1C)C#C | C#CC1(C(C)O)OC1C | false | CCC1(C(C)C)CC1C | C1CO1 | 126.155 | 33.7918 | 0.1579 | 2 | 1 |
42,275 | 2.73897 | 1.46073 | 1.19345 | 5.0462 | 66.34 | -0.2774 | -0.0884 | 0.189 | 1,026.7703 | 0.099777 | -436.654168 | -436.646332 | -436.645388 | -436.68761 | 27.942 | O=C(C#N)C1CC2OC12 | N#CC(=O)C1CC2OC21 | false | CCC(C)C1CC2CC21 | C1CC2OC12 | 123.111 | 27.388 | -0.13362 | 3 | 0 |
125,313 | 3.57816 | 1.15006 | 0.87589 | 5.1222 | 78.9 | -0.2222 | -0.0306 | 0.1916 | 1,269.9847 | 0.124972 | -434.112382 | -434.103862 | -434.102918 | -434.145535 | 31.25 | CC1=CN(C=O)N=C1N | Cc1cn(C=O)nc1N | false | CCC1CC(C)C(C)C1 | c1cn[nH]c1 | 125.131 | 33.5249 | -0.18798 | 4 | 1 |
68,203 | 3.11669 | 1.28994 | 1.15427 | 2.4781 | 82.67 | -0.2479 | -0.0204 | 0.2275 | 1,158.7003 | 0.18322 | -387.10124 | -387.092961 | -387.092017 | -387.134061 | 32.556 | CC12CC(C1)C(C2)C=O | CC12CC(C=O)C(C1)C2 | false | CCC1CC2(C)CC1C2 | C1CC2CC1C2 | 124.183 | 35.002 | 1.6215 | 1 | 0 |
29,083 | 3.12231 | 1.4117 | 0.97808 | 5.3683 | 78.15 | -0.1967 | -0.025 | 0.1717 | 1,157.1636 | 0.12657 | -434.135268 | -434.12719 | -434.126246 | -434.167801 | 30.756 | CC1=CNC(=O)C(=N)N1 | Cc1c[nH]c(=O)c(=N)[nH]1 | false | CC1CCC(C)C(C)C1 | N=c1[nH]cc[nH]c1=O | 125.131 | 32.0051 | -0.50911 | 2 | 3 |
90,394 | 2.18596 | 1.56926 | 1.30839 | 3.9425 | 69.63 | -0.2559 | 0.0226 | 0.2785 | 1,040.2761 | 0.122635 | -437.849685 | -437.841177 | -437.840233 | -437.882551 | 31.714 | CC1OC2C(C#N)C12O | CC1OC2C(C#N)C12O | true | CCC1C2CC(C)C12C | C1OC2CC12 | 125.127 | 28.3878 | -0.34182 | 3 | 1 |
100,774 | 2.79436 | 0.8962 | 0.83773 | 1.1214 | 85.91 | -0.2336 | 0.073 | 0.3066 | 1,532.8442 | 0.215435 | -405.515088 | -405.504262 | -405.503318 | -405.551006 | 39.896 | CC(CO)C(C)N1CC1 | CC(CO)C(C)N1CC1 | true | CCC(C)C(C)C1CC1 | C1CN1 | 129.203 | 37.2848 | 0.3189 | 2 | 1 |
22,066 | 3.83653 | 0.66024 | 0.64741 | 1.0888 | 83.97 | -0.2439 | 0.0116 | 0.2555 | 1,851.7741 | 0.189792 | -441.447974 | -441.436507 | -441.435562 | -441.486232 | 40.156 | CC(C)OCC(C)=NO | CC(COC(C)C)=NO | false | CCC(C)CCC(C)C | 131.175 | 35.9835 | 1.2615 | 3 | 1 | |
74,418 | 2.61182 | 1.52807 | 1.16973 | 1.2674 | 80.21 | -0.2327 | 0.0273 | 0.26 | 1,149.1361 | 0.169279 | -403.175039 | -403.165833 | -403.164889 | -403.208359 | 34.948 | CC1=NC2(C)CC2(C)O1 | CC1=NC2(C)CC2(C)O1 | true | CC1CC2(C)CC2(C)C1 | C1=NC2CC2O1 | 125.171 | 35.621 | 1.3561 | 2 | 0 |
122,042 | 2.66745 | 0.75004 | 0.60744 | 3.623 | 79.36 | -0.2523 | -0.0321 | 0.2201 | 1,780.7156 | 0.15511 | -422.992647 | -422.981801 | -422.980857 | -423.030173 | 37.156 | OCCCC(C=O)C#C | C#CC(C=O)CCCO | false | CCCCC(CC)CC | 126.155 | 34.7068 | 0.2072 | 2 | 1 | |
6,869 | 2.94594 | 1.63856 | 1.4576 | 1.0967 | 75.16 | -0.242 | 0.0386 | 0.2806 | 971.115 | 0.150202 | -347.762396 | -347.753033 | -347.752089 | -347.79564 | 34.587 | CC1(C)C(O)C1C#C | C#CC1C(O)C1(C)C | false | CCC1C(C)C1(C)C | C1CC1 | 110.156 | 32.1108 | 0.6365 | 1 | 1 |
99,512 | 2.62319 | 1.14205 | 0.86221 | 3.0093 | 67.02 | -0.2921 | -0.0137 | 0.2784 | 1,340.6513 | 0.121115 | -475.039666 | -475.029514 | -475.028569 | -475.076182 | 33.384 | COC(C#N)C(=O)OC | COC(=O)C(C#N)OC | false | CCC(C)C(CC)CC | 129.115 | 28.426 | -0.30202 | 4 | 0 | |
124,537 | 3.84267 | 1.03462 | 0.8717 | 2.7507 | 81.68 | -0.245 | 0.0174 | 0.2624 | 1,397.3941 | 0.171192 | -399.381236 | -399.371489 | -399.370545 | -399.418519 | 34.612 | CC(C)C1=NNC(C)=N1 | Cc1nc(C(C)C)n[nH]1 | false | CC1CCC(C(C)C)C1 | c1nc[nH]n1 | 125.175 | 35.2087 | 1.23652 | 2 | 1 |
23,367 | 1.82593 | 1.45651 | 0.94785 | 0.6709 | 85.89 | -0.2323 | 0.0133 | 0.2455 | 1,344.1404 | 0.192451 | -404.299746 | -404.289556 | -404.288612 | -404.334801 | 38.288 | CC(C)C(=NO)C1CC1 | CC(C)C(=NO)C1CC1 | true | CCC(C(C)C)C1CC1 | C1CC1 | 127.187 | 36.7835 | 1.8826 | 2 | 1 |
19,449 | 5.40146 | 1.57752 | 1.56301 | 0.456 | 75.59 | -0.23 | 0.0008 | 0.2307 | 859.7653 | 0.131431 | -309.397355 | -309.39087 | -309.389926 | -309.427605 | 26.6 | C#CC1C2CC1C=C2 | C#CC1C2C=CC1C2 | false | CCC1C2CCC1C2 | C1=CC2CC1C2 | 104.152 | 33.06 | 1.4417 | 0 | 0 |
125,950 | 2.90714 | 1.62146 | 1.09654 | 4.3031 | 75.01 | -0.2459 | -0.0354 | 0.2105 | 1,079.4208 | 0.136758 | -417.999168 | -417.991329 | -417.990384 | -418.031585 | 29.304 | CC1CCC2=C1ON=N2 | CC1CCc2nnoc21 | false | CC1CCC2CCCC12 | C1Cc2nnoc2C1 | 124.143 | 31.034 | 1.1193 | 3 | 0 |
86,868 | 2.82088 | 1.25483 | 1.00305 | 2.3141 | 68.66 | -0.2505 | -0.0454 | 0.2051 | 1,192.3897 | 0.133441 | -458.99616 | -458.98732 | -458.986375 | -459.030665 | 31.536 | CC1OC(CC1=O)C=O | CC1OC(C=O)CC1=O | false | CCC1CC(C)C(C)C1 | O=C1CCOC1 | 128.127 | 30.023 | -0.0682 | 3 | 0 |
114,263 | 4.06278 | 1.15402 | 1.09579 | 1.7168 | 84.19 | -0.2264 | 0.0705 | 0.2969 | 1,215.7425 | 0.182002 | -386.965806 | -386.95769 | -386.956746 | -386.998254 | 32.579 | CCC1CC23CC(O2)C13 | CCC1CC23CC(O2)C13 | true | CCC1CC23CC(C2)C13 | C1CC23CC(O2)C13 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
80,137 | 2.54344 | 1.88563 | 1.35534 | 2.6082 | 61.24 | -0.2442 | -0.0544 | 0.1898 | 917.244 | 0.101464 | -473.8216 | -473.814418 | -473.813474 | -473.853633 | 26.718 | OC1C2N=COC2C1=O | O=C1C(O)C2N=COC12 | false | CC1C(C)C2CCCC12 | O=C1CC2N=COC12 | 127.099 | 28.1668 | -1.2743 | 4 | 1 |
42,611 | 2.67215 | 1.92318 | 1.39355 | 3.2405 | 66.12 | -0.2532 | -0.0477 | 0.2054 | 897.7595 | 0.101599 | -436.677443 | -436.670928 | -436.669984 | -436.708533 | 25.532 | O=C1C2C3C1C(=O)CN23 | O=C1CN2C3C(=O)C1C32 | false | CC1CC2C3C(C)C1C23 | O=C1CN2C3C(=O)C1C32 | 123.111 | 27.786 | -1.1792 | 3 | 0 |
125,103 | 2.35407 | 1.88097 | 1.05243 | 2.874 | 80.11 | -0.1947 | -0.0298 | 0.1649 | 1,083.453 | 0.126102 | -434.091382 | -434.083313 | -434.082369 | -434.124119 | 30.45 | CC1=C(O)C(=N)C=NN1 | Cc1[nH]ncc(=N)c1O | false | CC1CCCC(C)C1C | N=c1cc[nH]nc1 | 125.131 | 30.8442 | -0.09681 | 3 | 3 |
76,638 | 2.72265 | 1.13159 | 0.93878 | 1.2642 | 90.48 | -0.2104 | 0.0767 | 0.2872 | 1,391.6614 | 0.216598 | -368.376192 | -368.366167 | -368.365222 | -368.411663 | 37.372 | CC1C(C)N1C1CCC1 | CC1C(C)N1C1CCC1 | true | CC1C(C)C1C1CCC1 | C1CC(N2CC2)C1 | 125.215 | 38.402 | 1.6315 | 1 | 0 |
96,808 | 2.36874 | 1.42773 | 0.94617 | 1.6643 | 76.31 | -0.2422 | 0.0057 | 0.2479 | 1,241.738 | 0.147712 | -435.336062 | -435.326533 | -435.325589 | -435.37146 | 33.632 | CN=C1NC(=O)NC1C | CN=C1NC(=O)NC1C | true | CCC1CC(C)CC1C | N=C1CNC(=O)N1 | 127.147 | 34.4884 | -0.284 | 2 | 2 |
132,581 | 3.10699 | 1.31795 | 0.93072 | 1.4529 | 67.83 | -0.2555 | -0.0279 | 0.2276 | 1,152.7377 | 0.099761 | -485.99446 | -485.986764 | -485.985819 | -486.027666 | 28.024 | CC1=NC=C(F)C(F)=C1 | Cc1cc(F)c(F)cn1 | false | CC1CCC(C)C(C)C1 | c1ccncc1 | 129.109 | 28.89 | 1.66822 | 1 | 0 |
128,442 | 4.67075 | 1.03465 | 0.85155 | 0.8908 | 69.63 | -0.2583 | -0.0191 | 0.2391 | 1,285.2254 | 0.114397 | -453.999792 | -453.991711 | -453.990766 | -454.033233 | 28.405 | COC(=O)C1=CNN=C1 | COC(=O)c1cn[nH]c1 | false | CCC(C)C1CCCC1 | c1cn[nH]c1 | 126.115 | 29.9272 | 0.1963 | 3 | 1 |
63,317 | 2.50075 | 1.60097 | 1.3 | 4.5506 | 75.02 | -0.2586 | 0.0137 | 0.2723 | 1,060.6223 | 0.158908 | -423.075572 | -423.067253 | -423.066309 | -423.108004 | 32.63 | CC1(C)OC(=O)C2CC12 | CC1(C)OC(=O)C2CC21 | false | CC1CC(C)(C)C2CC12 | O=C1OCC2CC12 | 126.155 | 31.768 | 0.9579 | 2 | 0 |
22,632 | 4.1794 | 1.10741 | 0.9892 | 1.9546 | 76.84 | -0.2238 | -0.0374 | 0.1864 | 1,180.629 | 0.123783 | -437.834744 | -437.82679 | -437.825846 | -437.866876 | 31.177 | ON=C1C=CC2(O)CC12 | ON=C1C=CC2(O)CC12 | true | CCC1CCC2(C)CC12 | N=C1C=CC2CC12 | 125.127 | 31.4183 | 0.1374 | 3 | 2 |
8,191 | 2.62429 | 2.19462 | 1.60309 | 1.1715 | 75.33 | -0.2355 | 0.0748 | 0.3103 | 913.665 | 0.175742 | -348.980097 | -348.971577 | -348.970632 | -349.012048 | 33.315 | CC1(O)C2CCC12C | CC1(O)C2CCC21C | false | CC1(C)C2CCC21C | C1CC2CC12 | 112.172 | 31.4548 | 1.1673 | 1 | 1 |
108,691 | 2.26802 | 1.28791 | 0.84346 | 5.7802 | 89.42 | -0.2008 | -0.0252 | 0.1756 | 1,374.449 | 0.17135 | -403.18417 | -403.174721 | -403.173777 | -403.21877 | 34.063 | CNC1=C(CCC1)C=O | CNC1=C(C=O)CCC1 | false | CCC1CCCC1CC | C1=CCCC1 | 125.171 | 36.0007 | 0.8427 | 2 | 1 |
130,834 | 4.67909 | 1.09852 | 0.88965 | 2.1533 | 62.28 | -0.2874 | -0.1278 | 0.1596 | 1,166.8652 | 0.077075 | -468.821128 | -468.813518 | -468.812574 | -468.85567 | 25.6 | O=CC(=O)N1C=NN=C1 | O=CC(=O)n1cnnc1 | false | CCC(C)C1CCCC1 | c1nnc[nH]1 | 125.087 | 26.7125 | -0.8828 | 5 | 0 |
121,077 | 3.2401 | 0.8928 | 0.78446 | 3.7904 | 72.07 | -0.2456 | 0.0599 | 0.3055 | 1,467.437 | 0.161043 | -456.388108 | -456.379018 | -456.378074 | -456.422611 | 33.249 | OCCC1CNC(=O)N1 | O=C1NCC(CCO)N1 | false | CCCC1CCC(C)C1 | O=C1NCCN1 | 130.147 | 32.0252 | -0.9498 | 2 | 3 |
102,893 | 3.02712 | 0.76657 | 0.63175 | 4.8485 | 77.95 | -0.2612 | 0.0063 | 0.2676 | 1,696.6287 | 0.146885 | -398.142543 | -398.132398 | -398.131453 | -398.17894 | 34.725 | CNC(CCC#N)C#N | CNC(C#N)CCC#N | false | CCCCC(CC)CC | 123.159 | 33.3077 | 0.40176 | 3 | 1 | |
26,739 | 3.35005 | 1.2822 | 0.9319 | 3.7975 | 71.9 | -0.2051 | -0.0271 | 0.178 | 1,166.4504 | 0.112921 | -453.988036 | -453.979376 | -453.978432 | -454.021586 | 31.243 | NC1=C(O)C=CN1C=O | Nc1c(O)ccn1C=O | false | CCC1CCC(C)C1C | c1cc[nH]c1 | 126.115 | 32.6577 | -0.1858 | 4 | 2 |
56,187 | 4.4789 | 0.73638 | 0.67913 | 2.6074 | 77 | -0.2457 | 0.0297 | 0.2753 | 1,682.3836 | 0.169945 | -440.271356 | -440.261569 | -440.260625 | -440.308049 | 33.778 | CC(=N)OCC1COC1 | CC(=N)OCC1COC1 | true | CC(C)CCC1CCC1 | C1COC1 | 129.159 | 33.6617 | 0.64657 | 3 | 1 |
11,523 | 5.25251 | 1.11155 | 0.97237 | 3.6119 | 66.23 | -0.2514 | 0.0103 | 0.2617 | 1,159.4808 | 0.129681 | -379.889097 | -379.880771 | -379.879827 | -379.922348 | 29.618 | OC(CN1CC1)C#N | N#CC(O)CN1CC1 | false | CCC(C)CC1CC1 | C1CN1 | 112.132 | 28.0598 | -0.81352 | 3 | 1 |
112,615 | 2.92992 | 0.91983 | 0.838 | 2.6385 | 82 | -0.2501 | 0.0699 | 0.3199 | 1,500.5044 | 0.203707 | -425.414666 | -425.404196 | -425.403252 | -425.450241 | 39.159 | CCC1(O)CC(CO)C1 | CCC1(O)CC(CO)C1 | true | CCC1CC(C)(CC)C1 | C1CCC1 | 130.187 | 35.0506 | 0.5298 | 2 | 2 |
111,184 | 2.84508 | 1.22422 | 0.97411 | 1.7206 | 79.73 | -0.2402 | 0.0336 | 0.2738 | 1,241.4485 | 0.146483 | -401.820713 | -401.812174 | -401.81123 | -401.854165 | 32.164 | COC1C2NC1C2C#C | C#CC1C2NC1C2OC | false | CCC1C2CC1C2CC | C1C2CC1N2 | 123.155 | 33.8317 | -0.3952 | 2 | 1 |
105,703 | 3.10951 | 0.92011 | 0.81736 | 3.1418 | 69.33 | -0.2547 | 0.028 | 0.2826 | 1,418.481 | 0.14649 | -476.21859 | -476.209071 | -476.208126 | -476.254234 | 33.702 | OCC1(CNC=O)CO1 | O=CNCC1(CO)CO1 | false | CCCCC1(CC)CC1 | C1CO1 | 131.131 | 29.8355 | -1.5063 | 3 | 2 |
132,451 | 3.24512 | 1.44239 | 0.99922 | 5.754 | 64.57 | -0.2217 | -0.0658 | 0.1558 | 1,053.411 | 0.076963 | -513.955353 | -513.94802 | -513.947076 | -513.98721 | 27.558 | NC1=CN=C(F)C(=O)O1 | Nc1cnc(F)c(=O)o1 | false | CC1CCC(C)C(C)C1 | O=c1cncco1 | 130.078 | 27.1434 | -0.2439 | 4 | 1 |
37,335 | 3.347 | 1.85692 | 1.78371 | 3.0211 | 68.22 | -0.2508 | 0.0812 | 0.3321 | 834.4331 | 0.139124 | -421.774184 | -421.768397 | -421.767453 | -421.803961 | 25.428 | C1C2C1C1OC2C2OC12 | C1C2C1C1OC2C2OC12 | true | C1C2C1C1CC2C2CC21 | C1C2C1C1OC2C2OC12 | 124.139 | 28.919 | 0.1709 | 2 | 0 |
37,371 | 2.95973 | 1.84359 | 1.6269 | 2.0678 | 69.45 | -0.22 | 0.0768 | 0.2968 | 887.3388 | 0.151392 | -439.053025 | -439.046653 | -439.045709 | -439.083417 | 26.857 | C1OCC2NC1C1OC21 | C1OCC2NC1C1OC21 | true | C1CC2CC(C1)C1CC21 | C1OCC2NC1C1OC21 | 127.143 | 30.1917 | -0.8756 | 3 | 1 |
63,191 | 3.17811 | 1.58402 | 1.50828 | 0.7729 | 85.11 | -0.2071 | -0.0415 | 0.1656 | 994.6196 | 0.170034 | -365.894233 | -365.886285 | -365.88534 | -365.925932 | 32.549 | CC1(C)C=C2CC3C2N13 | CC1(C)C=C2CC3C2N31 | false | CC1(C)CC2CC3C2C31 | C1=C2CC3C2N3C1 | 121.183 | 36.194 | 1.1615 | 1 | 0 |
60,163 | 4.05102 | 0.77332 | 0.7379 | 1.5041 | 88.16 | -0.206 | 0.0819 | 0.2879 | 1,704.474 | 0.214994 | -405.5205 | -405.509913 | -405.508969 | -405.556678 | 38.7 | CC(C)OC1CN(C)C1 | CC(C)OC1CN(C)C1 | true | CC(C)CC1CC(C)C1 | C1CNC1 | 129.203 | 37.506 | 0.7254 | 2 | 0 |
98,383 | 2.66579 | 1.25881 | 0.85968 | 3.3159 | 70.72 | -0.2618 | -0.0365 | 0.2253 | 1,282.9135 | 0.124132 | -471.271538 | -471.262217 | -471.261272 | -471.306841 | 31.942 | CNC(=O)N(C=N)C=O | CNC(=O)N(C=N)C=O | true | CCC(C)C(CC)CC | 129.119 | 31.1424 | -0.60873 | 3 | 2 | |
66,506 | 3.73938 | 1.92088 | 1.67766 | 3.0811 | 63.12 | -0.2069 | -0.0703 | 0.1366 | 791.6139 | 0.098595 | -436.500513 | -436.494081 | -436.493137 | -436.530668 | 27.154 | OC12C3C1C1=NC3C2O1 | OC12C3OC4=NC3C1C42 | false | CC12C3CC4CC3C1C42 | N1=C2OC3C1C1C2C31 | 123.111 | 28.0258 | -0.8434 | 3 | 1 |
124,753 | 2.58728 | 1.5037 | 0.98684 | 4.1538 | 71.26 | -0.213 | 0.0145 | 0.2276 | 1,161.265 | 0.137053 | -451.323759 | -451.315023 | -451.314079 | -451.357128 | 32.866 | CC(O)C1=C(N)NN=N1 | CC(O)c1nn[nH]c1N | false | CC(C)C1CCCC1C | c1c[nH]nn1 | 128.135 | 31.4289 | -0.5598 | 4 | 3 |
49,335 | 2.4109 | 1.82369 | 1.04516 | 3.8825 | 61.69 | -0.287 | -0.0546 | 0.2324 | 1,036.5802 | 0.089472 | -489.949514 | -489.94183 | -489.940885 | -489.982538 | 26.864 | N=C1COC(=O)N1C=O | N=C1COC(=O)N1C=O | true | CCC1C(C)CCC1C | N=C1COC(=O)N1 | 128.087 | 26.9777 | -0.42773 | 4 | 1 |
52,981 | 4.3819 | 0.94024 | 0.86684 | 3.0221 | 84.43 | -0.218 | 0.0184 | 0.2364 | 1,376.9408 | 0.136122 | -380.842723 | -380.83409 | -380.833146 | -380.877622 | 31.53 | CC#CC12CC1N=CN2 | CC#CC12CC1N=CN2 | true | CCCC12CCCC1C2 | C1=NC2CC2N1 | 120.155 | 36.2137 | 0.1523 | 2 | 1 |
81,506 | 3.52673 | 1.28287 | 1.05995 | 5.238 | 77.23 | -0.2631 | 0.024 | 0.2871 | 1,158.0194 | 0.146091 | -401.893831 | -401.885219 | -401.884275 | -401.926651 | 32.704 | CC1C2OC1C2(C)C#N | CC1C2OC1C2(C)C#N | true | CCC1(C)C2CC1C2C | C1C2CC1O2 | 123.155 | 31.545 | 0.93338 | 2 | 0 |
132,725 | 6.03786 | 1.02362 | 0.87524 | 2.9366 | 67.39 | -0.2927 | -0.0907 | 0.202 | 1,155.4125 | 0.067165 | -455.749659 | -455.743049 | -455.742105 | -455.781111 | 24.056 | FC1=NC=C(N=C1)C#N | N#Cc1cnc(F)cn1 | false | CCC1CCC(C)CC1 | c1cnccn1 | 123.09 | 26.705 | 0.48738 | 3 | 0 |
133,586 | 2.88582 | 1.1413 | 0.99881 | 3.3592 | 52.48 | -0.2631 | -0.0409 | 0.2222 | 1,134.1197 | 0.084687 | -584.228318 | -584.220141 | -584.219197 | -584.262559 | 28.668 | FC(F)(F)C1NC1C=O | O=CC1NC1C(F)(F)F | false | CCC1CC1C(C)(C)C | C1CN1 | 139.076 | 22.8307 | 0.088 | 2 | 1 |
42,960 | 2.66364 | 1.88364 | 1.37054 | 3.0711 | 71.01 | -0.2381 | -0.0338 | 0.2042 | 950.4723 | 0.137544 | -421.818701 | -421.811745 | -421.810801 | -421.850152 | 27.511 | O=C1C2OC2C2CCC12 | O=C1C2CCC2C2OC12 | false | CC1C2CCC2C2CC12 | O=C1C2CCC2C2OC12 | 124.139 | 29.882 | 0.3627 | 2 | 0 |
71,673 | 2.72424 | 2.03026 | 1.78361 | 1.2355 | 76.79 | -0.2462 | 0.0784 | 0.3246 | 873.1717 | 0.162685 | -385.879393 | -385.873051 | -385.872107 | -385.909515 | 28.097 | OC12CC3C4C(CC13)C24 | OC12CC3C4C(CC31)C42 | false | CC12CC3C4C(CC31)C42 | C1C2C3CC4C2C4C13 | 122.167 | 31.6338 | 0.6331 | 1 | 1 |
14,335 | 4.68712 | 1.89473 | 1.59437 | 5.1591 | 56.67 | -0.2921 | 0.0426 | 0.3347 | 791.2505 | 0.10885 | -419.719433 | -419.713185 | -419.712241 | -419.75129 | 22.987 | O=C1OC2CCC2O1 | O=C1OC2CCC2O1 | true | CC1CC2CCC2C1 | O=C1OC2CCC2O1 | 114.1 | 24.376 | 0.6842 | 3 | 0 |
33,867 | 4.22396 | 1.30192 | 1.15954 | 6.2273 | 72.51 | -0.2606 | 0.0179 | 0.2784 | 1,040.3766 | 0.127511 | -396.89873 | -396.891837 | -396.890893 | -396.92995 | 27.471 | N#CC12CC3NC3C1N2 | N#CC12CC3NC3C1N2 | true | CCC12CC3CC3C1C2 | C1C2NC2C2NC12 | 121.143 | 30.5964 | -1.03532 | 3 | 2 |
28,083 | 6.55703 | 0.7957 | 0.72686 | 14.1116 | 98.54 | -0.133 | -0.0621 | 0.0709 | 1,468.7378 | 0.111449 | -453.928727 | -453.920177 | -453.919233 | -453.961917 | 32.178 | [O-]C1=CC(NC=[NH2+])=CO1 | [NH2+]=CNc1coc([O-])c1 | false | CCCC1CCC(C)C1 | c1ccoc1 | 126.115 | 29.7661 | -1.4475 | 2 | 2 |
105,949 | 4.26016 | 1.30826 | 1.24041 | 2.1434 | 74.53 | -0.2224 | 0.0703 | 0.2927 | 1,049.7927 | 0.149073 | -401.843341 | -401.836217 | -401.835273 | -401.875028 | 28.504 | OCC12C3C1N1CC3C21 | OCC12C3C4CN(C41)C32 | false | CCC12C3C4CC3C1C42 | C1C2C3C4C2N1C34 | 123.155 | 30.7808 | -0.7089 | 2 | 1 |
4,920 | 6.56932 | 1.2887 | 1.08928 | 1.4134 | 63.95 | -0.1704 | 0.0658 | 0.2362 | 1,044.6396 | 0.120358 | -396.015501 | -396.007704 | -396.00676 | -396.047383 | 28.869 | CNC1=CNC(O)=N1 | CNc1c[nH]c(O)n1 | false | CCC1CCC(C)C1 | c1c[nH]cn1 | 113.12 | 29.7992 | 0.157 | 3 | 3 |
42,898 | 2.81069 | 1.62425 | 1.27904 | 3.4888 | 69.27 | -0.2273 | -0.028 | 0.1993 | 1,001.0849 | 0.124067 | -437.822976 | -437.815346 | -437.814402 | -437.855655 | 28.419 | O=C1C2NC2C11CCO1 | O=C1C2NC2C12CCO2 | false | CC1C2CC2C12CCC2 | O=C1C2NC2C12CCO2 | 125.127 | 29.0187 | -0.9314 | 3 | 1 |
46,205 | 3.1834 | 1.52892 | 1.21885 | 3.4594 | 70.38 | -0.2417 | 0.0199 | 0.2616 | 1,012.2164 | 0.124895 | -437.822941 | -437.815677 | -437.814733 | -437.854864 | 27.713 | N=C1OCC11C2COC12 | N=C1OCC12C1COC12 | false | CC1CCC12C1CCC12 | N=C1OCC12C1COC12 | 125.127 | 29.3417 | 0.00887 | 3 | 1 |
68,110 | 4.36526 | 1.05162 | 1.03406 | 1.1236 | 87.82 | -0.2266 | 0.0889 | 0.3154 | 1,284.2626 | 0.194443 | -367.140822 | -367.132332 | -367.131387 | -367.173829 | 33.8 | CC12CC(C1)(C2)N1CC1 | CC12CC(N3CC3)(C1)C2 | false | CC12CC(C3CC3)(C1)C2 | C1CN1C12CC(C1)C2 | 123.199 | 36.262 | 1.2446 | 1 | 0 |
22,236 | 2.03289 | 0.9818 | 0.75779 | 0.473 | 88.74 | -0.2386 | 0.0205 | 0.2591 | 1,656.6481 | 0.21449 | -405.525466 | -405.514037 | -405.513093 | -405.562302 | 41.581 | CCCC(=NO)C(C)C | CCCC(=NO)C(C)C | true | CCCC(CC)C(C)C | 129.203 | 38.9675 | 2.2727 | 2 | 1 | |
55,391 | 3.46335 | 1.10859 | 0.96264 | 2.2261 | 73.37 | -0.2457 | -0.0246 | 0.2211 | 1,244.0461 | 0.14784 | -439.118 | -439.109219 | -439.108275 | -439.152929 | 31.269 | CC(=O)C1COC=NC1 | CC(=O)C1CN=COC1 | false | CC(C)C1CCCCC1 | C1=NCCCO1 | 127.143 | 33.482 | 0.2501 | 3 | 0 |
43,195 | 2.58099 | 1.73121 | 1.24337 | 1.85 | 73.73 | -0.2433 | -0.0283 | 0.215 | 1,020.4067 | 0.135938 | -421.792373 | -421.784745 | -421.783801 | -421.824805 | 28.9 | O=C1C2COC2C11CC1 | O=C1C2COC2C12CC2 | false | CC1C2CCC2C12CC2 | O=C1C2COC2C12CC2 | 124.139 | 29.904 | 0.3643 | 2 | 0 |
110,056 | 2.04469 | 1.37894 | 1.05234 | 1.546 | 87.45 | -0.2414 | 0.0695 | 0.3109 | 1,320.7937 | 0.229255 | -389.507168 | -389.497059 | -389.496115 | -389.541753 | 38.574 | CCC1C(C)COC1C | CCC1C(C)COC1C | true | CCC1C(C)CCC1C | C1CCOC1 | 128.215 | 38.359 | 2.0674 | 1 | 0 |
24,147 | 5.15313 | 0.8974 | 0.79862 | 1.3938 | 76.5 | -0.2376 | 0.0087 | 0.2463 | 1,415.2704 | 0.149241 | -401.967361 | -401.959461 | -401.958517 | -402.000911 | 29.449 | C(C1CC1)C1=COC=N1 | c1nc(CC2CC2)co1 | false | C1CCC(CC2CC2)C1 | c1nc(CC2CC2)co1 | 123.155 | 32.931 | 1.6271 | 2 | 0 |
43,972 | 3.24357 | 1.66119 | 1.41175 | 3.0112 | 69.93 | -0.2461 | -0.0261 | 0.22 | 923.7755 | 0.112726 | -420.594381 | -420.587632 | -420.586688 | -420.625498 | 26.897 | O=C1CC23OC12CC=C3 | O=C1CC23C=CCC12O3 | false | CC1CC23CCCC12C3 | O=C1CC23C=CCC12O3 | 122.123 | 29.928 | 0.4269 | 2 | 0 |
20,973 | 4.70891 | 1.6678 | 1.25641 | 4.0191 | 67.33 | -0.2068 | 0.0365 | 0.2434 | 944.4716 | 0.132476 | -376.1202 | -376.112264 | -376.11132 | -376.152664 | 27.918 | CN(C)C1=NC=NN1 | CN(C)c1ncn[nH]1 | false | CC(C)C1CCCC1 | c1nc[nH]n1 | 112.136 | 30.7097 | -0.1293 | 3 | 1 |
86,739 | 3.29665 | 1.2181 | 1.03169 | 10.234 | 73.91 | -0.1987 | -0.051 | 0.1478 | 1,172.3359 | 0.135894 | -455.167967 | -455.159411 | -455.158467 | -455.201993 | 30.407 | CN1CC([NH+]=C1)C([O-])=O | CN1C=[NH+]C(C(=O)[O-])C1 | false | CC1CCC(C(C)C)C1 | C1=[NH+]CCN1 | 128.131 | 28.4517 | -3.8408 | 3 | 1 |
114,721 | 2.60822 | 1.54572 | 1.2189 | 2.5438 | 68.73 | -0.2306 | -0.042 | 0.1886 | 1,061.3175 | 0.13505 | -458.949625 | -458.94134 | -458.940395 | -458.983 | 30.209 | COC1CC2OC2C1=O | COC1CC2OC2C1=O | true | CCC1CC2CC2C1C | O=C1CCC2OC12 | 128.127 | 29.082 | -0.2584 | 3 | 0 |
131,965 | 4.33425 | 1.15085 | 0.91468 | 6.679 | 69.42 | -0.2757 | -0.0729 | 0.2028 | 1,194.4875 | 0.101465 | -469.94218 | -469.934335 | -469.933391 | -469.976063 | 27.241 | CN1C=CC(=N1)N(=O)=O | Cn1ccc([N+](=O)[O-])n1 | false | CC1CCC(C(C)C)C1 | c1cn[nH]c1 | 127.103 | 29.8624 | 0.3283 | 4 | 0 |
78,418 | 3.29364 | 1.33699 | 1.2045 | 2.4862 | 68.22 | -0.2334 | -0.0347 | 0.1987 | 1,043.7813 | 0.123737 | -437.80958 | -437.802231 | -437.801286 | -437.841346 | 28.879 | OC1C2C1N1CC(=O)C21 | O=C1CN2C1C1C(O)C12 | false | CC1CC2C1C1C(C)C21 | O=C1CN2C3CC3C12 | 125.127 | 28.7858 | -1.3874 | 3 | 1 |
115,428 | 4.30733 | 0.90743 | 0.82939 | 4.8942 | 76.82 | -0.2422 | 0.0244 | 0.2665 | 1,405.6031 | 0.160237 | -419.207338 | -419.198193 | -419.197249 | -419.24253 | 32.66 | COC1CNC(C1)C#N | COC1CNC(C#N)C1 | false | CCC1CCC(CC)C1 | C1CCNC1 | 126.159 | 32.8177 | -0.11312 | 3 | 1 |
8,015 | 3.25513 | 1.93064 | 1.50843 | 3.0194 | 71.74 | -0.2352 | -0.0176 | 0.2176 | 897.6367 | 0.153193 | -347.805109 | -347.797511 | -347.796567 | -347.837108 | 29.184 | CC12CCC1C(=O)C2 | CC12CCC1C(=O)C2 | true | CC1CC2(C)CCC12 | O=C1CC2CCC12 | 110.156 | 30.455 | 1.3755 | 1 | 0 |
9,681 | 4.37215 | 1.09952 | 1.01381 | 1.0057 | 79.45 | -0.2424 | 0.0871 | 0.3295 | 1,285.0131 | 0.19769 | -350.189988 | -350.180044 | -350.1791 | -350.224508 | 36.176 | CCC1CC1(C)OC | CCC1CC1(C)OC | true | CCC1CC1(C)CC | C1CC1 | 114.188 | 33.812 | 1.8214 | 1 | 0 |
130,545 | 3.6847 | 1.31728 | 0.97037 | 2.1199 | 65.95 | -0.296 | -0.112 | 0.184 | 1,086.9676 | 0.064977 | -451.506481 | -451.499135 | -451.498191 | -451.539274 | 25.543 | O=C(C#C)C1=NC=NO1 | C#CC(=O)c1ncno1 | false | CCC(C)C1CCCC1 | c1ncon1 | 122.083 | 27.4615 | -0.1145 | 4 | 0 |
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