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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
100,252 | 2.28663 | 0.98539 | 0.85955 | 1.8161 | 76.54 | -0.2418 | 0.0327 | 0.2745 | 1,460.1291 | 0.155783 | -460.125716 | -460.114685 | -460.113741 | -460.162935 | 38.782 | CC#CC(O)(CO)CO | CC#CC(O)(CO)CO | true | CCCC(C)(CC)CC | 130.143 | 32.5714 | -1.2746 | 3 | 3 | |
74,900 | 2.50721 | 1.46279 | 1.1274 | 0.3414 | 91.57 | -0.208 | 0.0248 | 0.2328 | 1,207.3966 | 0.208262 | -351.155778 | -351.147165 | -351.146221 | -351.188638 | 34.498 | CC1=CC2CC2CCC1 | CC1=CC2CC2CCC1 | true | CC1CCCC2CC2C1 | C1=CC2CC2CCC1 | 122.211 | 39.205 | 2.7527 | 0 | 0 |
89,585 | 4.31104 | 1.01884 | 0.97142 | 2.13 | 83.53 | -0.2061 | 0.0783 | 0.2844 | 1,335.2705 | 0.194741 | -404.330822 | -404.322021 | -404.321076 | -404.365155 | 33.414 | CN1CC2(C1)CCCO2 | CN1CC2(CCCO2)C1 | false | CC1CC2(CCCC2)C1 | C1COC2(C1)CNC2 | 127.187 | 35.414 | 0.481 | 2 | 0 |
52,584 | 2.37028 | 0.99098 | 0.8114 | 3.5194 | 85.35 | -0.2362 | 0.0113 | 0.2475 | 1,512.6375 | 0.156336 | -382.039237 | -382.028283 | -382.027339 | -382.076655 | 37.274 | CC#CC(C#N)N(C)C | CC#CC(C#N)N(C)C | true | CCCC(CC)C(C)C | 122.171 | 36.538 | 0.46348 | 2 | 0 | |
42,407 | 3.32136 | 0.99533 | 0.85708 | 2.4556 | 73.12 | -0.2451 | 0.0129 | 0.258 | 1,376.0079 | 0.147186 | -439.074031 | -439.06519 | -439.064246 | -439.108933 | 31.931 | O=C(NC1CC1)C1CO1 | O=C(NC1CC1)C1CO1 | true | CC(CC1CC1)C1CC1 | O=C(NC1CC1)C1CO1 | 127.143 | 30.9047 | -0.3362 | 2 | 1 |
32,150 | 3.86099 | 1.15505 | 0.89463 | 2.43 | 81.02 | -0.2202 | 0.0037 | 0.224 | 1,270.5517 | 0.13803 | -418.073922 | -418.065733 | -418.064789 | -418.106516 | 31.221 | COC1=NC=CC(N)=C1 | COc1cc(N)ccn1 | false | CCC1CCCC(C)C1 | c1ccncc1 | 124.143 | 35.2014 | 0.6724 | 3 | 1 |
62,400 | 2.50332 | 1.79908 | 1.35757 | 3.3988 | 75 | -0.2852 | 0.0164 | 0.3017 | 986.1189 | 0.149451 | -401.949561 | -401.941931 | -401.940987 | -401.981254 | 30.591 | OC1(C#N)C2CC1CC2 | N#CC1(O)C2CCC1C2 | false | CCC1(C)C2CCC1C2 | C1CC2CC1C2 | 123.155 | 31.3938 | 0.67098 | 2 | 1 |
65,795 | 2.22274 | 1.63371 | 1.40654 | 4.3065 | 77.9 | -0.2229 | -0.0354 | 0.1875 | 1,013.2921 | 0.123145 | -400.748143 | -400.739618 | -400.738674 | -400.780965 | 32.394 | CC1(NC=CC1=O)C#C | C#CC1(C)NC=CC1=O | false | CCC1(C)CCCC1C | O=C1C=CNC1 | 121.139 | 34.5207 | 0.0643 | 2 | 1 |
96,368 | 2.24185 | 1.70186 | 1.13044 | 1.0906 | 85.49 | -0.2415 | 0.0866 | 0.3281 | 1,173.5661 | 0.207416 | -388.29494 | -388.286377 | -388.285433 | -388.327594 | 34.674 | CC1OCCCC11CC1 | CC1OCCCC12CC2 | false | CC1CCCCC12CC2 | C1COCC2(C1)CC2 | 126.199 | 36.315 | 1.9655 | 1 | 0 |
60,489 | 5.89655 | 0.47267 | 0.45025 | 3.047 | 84.53 | -0.2556 | -0.0264 | 0.2292 | 2,429.1235 | 0.201408 | -425.43224 | -425.420677 | -425.419733 | -425.470984 | 39.398 | CC(C)CCOCC=O | CC(C)CCOCC=O | true | CCCCCCC(C)C | 130.187 | 36.338 | 1.248 | 2 | 0 | |
12,675 | 2.71336 | 2.30505 | 1.52784 | 3.2721 | 59.8 | -0.2742 | 0.0017 | 0.2759 | 849.8856 | 0.130937 | -420.92303 | -420.915476 | -420.914532 | -420.954748 | 28.1 | CC1COC(=O)C1O | CC1COC(=O)C1O | true | CC1CCC(C)C1C | O=C1CCCO1 | 116.116 | 26.1298 | -0.4598 | 3 | 1 |
6,981 | 2.39508 | 2.26759 | 1.60708 | 2.0809 | 70.15 | -0.2421 | 0.0673 | 0.3094 | 913.1488 | 0.176085 | -386.15232 | -386.143442 | -386.142498 | -386.185343 | 33.272 | CC1(C)OCCC1O | CC1(C)OCCC1O | true | CC1CCCC1(C)C | C1CCOC1 | 116.16 | 30.6548 | 0.5462 | 2 | 1 |
127,348 | 6.96225 | 0.87214 | 0.78246 | 6.494 | 66.74 | -0.2598 | -0.0102 | 0.2495 | 1,374.2121 | 0.101474 | -470.047109 | -470.038963 | -470.038019 | -470.081061 | 27.565 | CN1C=NC(OC=O)=N1 | Cn1cnc(OC=O)n1 | false | CCCC1CCC(C)C1 | c1nc[nH]n1 | 127.103 | 27.695 | -0.6497 | 5 | 0 |
97,740 | 2.88382 | 0.84726 | 0.82143 | 1.9226 | 81.97 | -0.2259 | 0.0406 | 0.2665 | 1,538.23 | 0.156993 | -422.979518 | -422.969408 | -422.968464 | -423.016444 | 36.209 | CCC#CC1C(O)C1O | CCC#CC1C(O)C1O | true | CCCCC1C(C)C1C | C1CC1 | 126.155 | 33.5706 | -0.2486 | 2 | 2 |
66,557 | 3.18973 | 2.07143 | 1.73427 | 1.0626 | 65.7 | -0.2243 | -0.0128 | 0.2114 | 800.5622 | 0.114725 | -416.724638 | -416.718631 | -416.717687 | -416.754603 | 25.336 | OC12C3C1N1C=NC2C31 | OC12C3N=CN4C3C1C42 | false | CC12C3CCC4C3C1C42 | C1=NC2C3C4C2N1C34 | 122.127 | 30.1348 | -1.1758 | 3 | 1 |
16,459 | 3.32188 | 2.97673 | 1.89632 | 2.8188 | 60.58 | -0.2278 | -0.0115 | 0.2163 | 691.888 | 0.106679 | -382.449557 | -382.443526 | -382.442582 | -382.479221 | 24.727 | OC12C=CC3C1OC23 | OC12C=CC3C1OC32 | false | CC12CCC3C1CC32 | C1=CC2C3OC2C13 | 110.112 | 26.2408 | -0.3155 | 2 | 1 |
75,177 | 4.4529 | 0.93762 | 0.80444 | 4.3558 | 86.26 | -0.246 | 0.0138 | 0.2598 | 1,425.5386 | 0.172337 | -366.060521 | -366.051751 | -366.050806 | -366.093906 | 33.228 | CC1=CCC(CC1)C#N | CC1=CCC(C#N)CC1 | false | CCC1CCC(C)CC1 | C1=CCCCC1 | 121.183 | 36.711 | 2.25638 | 1 | 0 |
99,003 | 5.05521 | 0.7783 | 0.68027 | 3.8321 | 72.92 | -0.2378 | 0.0278 | 0.2656 | 1,640.6036 | 0.146904 | -472.421908 | -472.411864 | -472.41092 | -472.45756 | 34.884 | COC(=N)NC(=N)OC | COC(=N)NC(=N)OC | true | CCC(C)CC(C)CC | 131.135 | 32.6071 | -0.26166 | 4 | 3 | |
3,263 | 3.36273 | 3.28831 | 1.81274 | 0.9605 | 65.78 | -0.2326 | 0.0203 | 0.2529 | 722.748 | 0.150653 | -309.720734 | -309.714274 | -309.713329 | -309.75101 | 24.77 | C1CC=CCCO1 | C1=CCCOCC1 | false | C1CCCCCC1 | C1=CCCOCC1 | 98.145 | 29.193 | 1.353 | 1 | 0 |
55,967 | 3.32403 | 1.12195 | 0.90047 | 4.2961 | 66.32 | -0.2691 | -0.0175 | 0.2516 | 1,267.1979 | 0.122987 | -475.045093 | -475.036344 | -475.0354 | -475.079592 | 30.659 | CC(=N)OC1COC1=O | CC(=N)OC1COC1=O | true | CC(C)CC1CCC1C | O=C1CCO1 | 129.115 | 29.2327 | -0.07443 | 4 | 1 |
116,120 | 2.65111 | 1.26811 | 0.90608 | 6.0022 | 69.2 | -0.2465 | 0.0556 | 0.3022 | 1,254.3476 | 0.149244 | -476.268799 | -476.260197 | -476.259252 | -476.302621 | 31.647 | OCC1CCOC(=O)N1 | O=C1NC(CO)CCO1 | false | CCC1CCCC(C)C1 | O=C1NCCCO1 | 131.131 | 29.9745 | -0.5228 | 3 | 2 |
35,794 | 3.66573 | 1.1957 | 1.00671 | 4.0105 | 76.15 | -0.2308 | 0.019 | 0.2499 | 1,172.4479 | 0.150679 | -398.103272 | -398.095546 | -398.094602 | -398.13568 | 29.856 | N#CC1CN2CC2CN1 | N#CC1CN2CC2CN1 | true | CCC1CCC2CC2C1 | C1CN2CC2CN1 | 123.159 | 32.7647 | -0.83402 | 3 | 1 |
76,742 | 2.01765 | 1.73483 | 1.14346 | 0.9402 | 78.83 | -0.2423 | 0.0693 | 0.3116 | 1,157.1321 | 0.179991 | -424.20067 | -424.190674 | -424.18973 | -424.234695 | 37.883 | CC1C(O)C2(O)CC12C | CC1C(O)C2(O)CC12C | true | CC1C(C)C2(C)CC12C | C1CC2CC12 | 128.171 | 32.8446 | 0.1381 | 2 | 2 |
12,349 | 3.28657 | 2.25512 | 1.39204 | 2.6632 | 59 | -0.2597 | -0.0328 | 0.2268 | 826.8278 | 0.109241 | -415.903218 | -415.896415 | -415.895471 | -415.934187 | 25.65 | OC1CN=CNC1=O | O=C1NC=NCC1O | false | CC1CCCCC1C | O=C1CCN=CN1 | 114.104 | 27.5085 | -1.4946 | 3 | 2 |
21,954 | 6.97301 | 1.04223 | 0.97156 | 1.3423 | 62.39 | -0.2618 | -0.004 | 0.2579 | 1,154.265 | 0.120953 | -395.979656 | -395.972032 | -395.971088 | -396.012968 | 26.473 | OCCC1=NNN=C1 | OCCc1cn[nH]n1 | false | CCCC1CCCC1 | c1cn[nH]n1 | 113.12 | 27.1725 | -0.6605 | 3 | 2 |
122,812 | 2.96414 | 0.92158 | 0.78771 | 2.9429 | 76.86 | -0.2389 | -0.0357 | 0.2032 | 1,536.5374 | 0.180196 | -461.367252 | -461.356775 | -461.355831 | -461.404583 | 36.901 | CCC(=O)COCCO | CCC(=O)COCCO | true | CCCCCC(C)CC | 132.159 | 33.2028 | -0.0256 | 3 | 1 | |
65,861 | 2.45467 | 1.3319 | 1.17234 | 3.953 | 71.87 | -0.2317 | -0.0335 | 0.1982 | 1,133.516 | 0.146107 | -439.115704 | -439.106816 | -439.105872 | -439.149902 | 32.805 | CC1(CC(=O)CN1)C=O | CC1(C=O)CC(=O)CN1 | false | CCC1(C)CCC(C)C1 | O=C1CCNC1 | 127.143 | 32.0957 | -0.4936 | 3 | 1 |
3,078 | 9.78597 | 0.98531 | 0.94741 | 2.7663 | 61.17 | -0.2636 | 0.0781 | 0.3417 | 1,200.1671 | 0.147127 | -346.824942 | -346.816785 | -346.815841 | -346.858128 | 28.091 | OCCCC1CO1 | OCCCC1CO1 | true | CCCCC1CC1 | C1CO1 | 102.133 | 26.0598 | 0.1577 | 2 | 1 |
53,389 | 2.85777 | 1.00996 | 0.8228 | 1.8065 | 89.02 | -0.2331 | 0.0451 | 0.2781 | 1,468.2722 | 0.170326 | -365.953607 | -365.944075 | -365.943131 | -365.98977 | 34.443 | CC#CC1CCC11CN1 | CC#CC1CCC12CN2 | false | CCCC1CCC12CC2 | C1CC2(C1)CN2 | 121.183 | 36.9077 | 0.7617 | 1 | 1 |
87,594 | 3.38106 | 1.31336 | 1.20618 | 0.8237 | 77.78 | -0.2419 | -0.0065 | 0.2355 | 1,097.7592 | 0.148068 | -401.907572 | -401.899872 | -401.898927 | -401.939611 | 30.388 | CC1NC11C=CC2OC12 | CC1NC12C=CC1OC12 | false | CC1CC12CCC1CC12 | C1=CC2(CN2)C2OC12 | 123.155 | 33.1297 | 0.0541 | 2 | 1 |
37,445 | 2.6086 | 2.00214 | 1.97026 | 1.2587 | 69.37 | -0.2313 | 0.0893 | 0.3206 | 843.1953 | 0.151713 | -439.052861 | -439.046594 | -439.04565 | -439.083103 | 26.569 | C1C2C3OCC(CO3)N12 | C1OC2OCC1N1CC21 | false | C1CC2CCC1C1CC21 | C1OC2OCC1N1CC21 | 127.143 | 29.974 | -0.5743 | 3 | 0 |
101,901 | 3.6104 | 0.56997 | 0.51286 | 3.3222 | 84.65 | -0.2453 | -0.0164 | 0.2289 | 2,156.2662 | 0.202008 | -425.434648 | -425.423201 | -425.422257 | -425.472961 | 39.268 | COC(C)CCCC=O | COC(C)CCCC=O | true | CCCCCC(C)CC | 130.187 | 36.386 | 1.3905 | 2 | 0 | |
88,433 | 2.77724 | 1.14943 | 1.01421 | 2.2523 | 79.62 | -0.2387 | 0.0716 | 0.3102 | 1,285.1218 | 0.180503 | -424.187363 | -424.177627 | -424.176683 | -424.221757 | 37.383 | CC1CC1C1(O)CC1O | CC1CC1C1(O)CC1O | true | CC1CC1C1(C)CC1C | C1CC1C1CC1 | 128.171 | 32.8446 | 0.1381 | 2 | 2 |
52,312 | 5.53975 | 0.76524 | 0.70656 | 2.619 | 67 | -0.2634 | -0.0009 | 0.2626 | 1,507.6984 | 0.124623 | -475.051227 | -475.042796 | -475.041852 | -475.086515 | 28.616 | O=COCC1COC=N1 | O=COCC1COC=N1 | true | CCCCC1CCCC1 | C1=NCCO1 | 129.115 | 30.248 | -0.4135 | 4 | 0 |
60,956 | 3.74381 | 0.88616 | 0.81698 | 2.9285 | 74.29 | -0.2422 | -0.0344 | 0.2078 | 1,412.9469 | 0.145673 | -439.108969 | -439.099674 | -439.09873 | -439.144665 | 32.919 | CN(C=O)C1CC(=O)C1 | CN(C=O)C1CC(=O)C1 | true | CCC(C)C1CC(C)C1 | O=C1CCC1 | 127.143 | 31.856 | -0.1939 | 2 | 0 |
101,755 | 4.66788 | 0.49574 | 0.46581 | 0.1924 | 99.51 | -0.2385 | 0.0654 | 0.3039 | 2,467.1551 | 0.226073 | -352.349067 | -352.336896 | -352.335952 | -352.388771 | 42.203 | CCC(C)CCC#CC | CC#CCCC(C)CC | false | CCCCCC(C)CC | 124.227 | 42.139 | 2.836 | 0 | 0 | |
19,047 | 4.35431 | 2.13177 | 1.87758 | 3.5365 | 65.77 | -0.2177 | -0.0558 | 0.1618 | 745.7895 | 0.117541 | -362.52399 | -362.5176 | -362.516656 | -362.554161 | 25.57 | CC1N=C2OC3C1C23 | CC1N=C2OC3C2C13 | false | CC1CC2CC3C1C23 | C1N=C2OC3C1C23 | 109.128 | 28.75 | 0.4318 | 2 | 0 |
32,256 | 2.574 | 1.60711 | 1.00178 | 3.2538 | 78.55 | -0.2398 | -0.0305 | 0.2092 | 1,156.2096 | 0.136887 | -418.059122 | -418.050781 | -418.049837 | -418.092339 | 30.326 | COC1=CN=CN=C1C | COc1cncnc1C | false | CCC1CCCCC1C | c1cncnc1 | 124.143 | 33.321 | 0.79362 | 3 | 0 |
77,313 | 3.13505 | 1.17936 | 0.92567 | 4.4282 | 83.07 | -0.2331 | 0.0124 | 0.2455 | 1,295.7558 | 0.170507 | -403.197649 | -403.188331 | -403.187387 | -403.23189 | 34.116 | CC1N(CC=C1C)C=O | CC1=CCN(C=O)C1C | false | CCC1CCC(C)C1C | C1=CCNC1 | 125.171 | 35.989 | 0.7932 | 1 | 0 |
30,714 | 2.85411 | 1.24348 | 0.91259 | 1.5291 | 79.54 | -0.2111 | 0.0174 | 0.2285 | 1,294.6505 | 0.158215 | -423.062583 | -423.05295 | -423.052005 | -423.097278 | 34.694 | CC1=COC(CO)=C1C | Cc1coc(CO)c1C | false | CCC1CCC(C)C1C | c1ccoc1 | 126.155 | 34.1048 | 1.38874 | 2 | 1 |
46,290 | 3.16608 | 1.39844 | 1.25851 | 3.9493 | 70.13 | -0.2233 | 0.013 | 0.2363 | 1,023.1729 | 0.126504 | -434.093027 | -434.085283 | -434.084338 | -434.125765 | 28.655 | O=C1NCC11CN=CN1 | O=C1NCC12CN=CN2 | false | CC1CCC12CCCC2 | O=C1NCC12CN=CN2 | 125.131 | 32.2354 | -1.5135 | 3 | 2 |
27,361 | 1.965 | 1.86125 | 0.9616 | 5.5908 | 77.31 | -0.1993 | -0.007 | 0.1922 | 1,171.0885 | 0.125487 | -434.119618 | -434.111273 | -434.110329 | -434.152533 | 31.415 | CC1=NC(=N)C=C(O)N1 | Cc1nc(=N)cc(O)[nH]1 | false | CC1CC(C)CC(C)C1 | N=c1cc[nH]cn1 | 125.131 | 30.8442 | -0.09681 | 3 | 3 |
10,310 | 2.39345 | 1.7488 | 1.07547 | 0.8016 | 77.57 | -0.2621 | 0.0381 | 0.3002 | 1,148.1266 | 0.173344 | -348.966201 | -348.956143 | -348.955199 | -349.000779 | 36.19 | COC(C#C)C(C)C | C#CC(OC)C(C)C | false | CCC(CC)C(C)C | 112.172 | 34.468 | 1.2906 | 1 | 0 | |
90,187 | 4.07088 | 1.57228 | 1.40517 | 1.389 | 74.42 | -0.2273 | 0.0541 | 0.2814 | 954.4257 | 0.148265 | -401.811181 | -401.804435 | -401.803491 | -401.84193 | 28.228 | CC1CC23OC4C2N1C34 | CC1CC23OC4C2N1C43 | false | CC1CC23CC4C2C1C43 | C1CC23OC4C2N1C43 | 123.155 | 31.098 | -0.0174 | 2 | 0 |
70,195 | 3.37464 | 1.33742 | 1.14433 | 3.4117 | 77.56 | -0.2227 | 0.0243 | 0.2469 | 1,123.651 | 0.160564 | -419.195214 | -419.187077 | -419.186132 | -419.227663 | 32.12 | CC12CC1OC(=N)CN2 | CC12CC1OC(=N)CN2 | true | CC1CCC2(C)CC2C1 | N=C1CNC2CC2O1 | 126.159 | 33.6244 | 0.11447 | 3 | 2 |
93,181 | 2.93047 | 1.43008 | 0.99562 | 5.2243 | 71.63 | -0.2419 | -0.0439 | 0.198 | 1,161.4156 | 0.137483 | -455.194618 | -455.186369 | -455.185425 | -455.22762 | 30.928 | CC1CNC(=N)C(=O)O1 | CC1CNC(=N)C(=O)O1 | true | CC1CCC(C)C(C)C1 | N=C1NCCOC1=O | 128.131 | 31.2834 | -0.50143 | 3 | 2 |
33,784 | 3.63462 | 1.4099 | 1.22231 | 1.5894 | 74.06 | -0.2493 | 0.0333 | 0.2827 | 1,030.0949 | 0.13622 | -421.762501 | -421.755125 | -421.754181 | -421.793976 | 29.873 | C#CC12CC(C1)OCO2 | C#CC12CC(C1)OCO2 | true | CCC12CCCC(C1)C2 | C1OC2CC(C2)O1 | 124.139 | 31.623 | 0.5251 | 2 | 0 |
36,702 | 3.76663 | 1.05369 | 0.91763 | 4.3546 | 72.55 | -0.2379 | 0.0127 | 0.2505 | 1,259.4475 | 0.136116 | -417.950726 | -417.942503 | -417.941559 | -417.984634 | 30.1 | N#CCOC1CC2NC12 | N#CCOC1CC2NC21 | false | CCCCC1CC2CC12 | C1CC2NC12 | 124.143 | 30.6817 | -0.36072 | 3 | 1 |
126,764 | 2.67189 | 1.34643 | 0.95565 | 3.0335 | 71.95 | -0.2325 | 0.0064 | 0.2389 | 1,243.8803 | 0.135605 | -455.204154 | -455.195266 | -455.194321 | -455.238501 | 31.49 | CCN1N=C(C)OC1=O | CCn1nc(C)oc1=O | false | CCC1CC(C)CC1C | O=c1[nH]nco1 | 128.131 | 31.174 | 0.16462 | 4 | 0 |
64,246 | 3.07708 | 0.92851 | 0.85873 | 4.6426 | 72.87 | -0.2463 | -0.0215 | 0.2248 | 1,403.3112 | 0.155764 | -460.150101 | -460.140246 | -460.139302 | -460.185796 | 35.073 | CC1(O)COC1CC=O | CC1(O)COC1CC=O | true | CCCC1CCC1(C)C | C1COC1 | 130.143 | 31.0448 | -0.2748 | 3 | 1 |
100,224 | 2.62464 | 1.149 | 0.98439 | 6.0519 | 76.34 | -0.2592 | 0.0095 | 0.2687 | 1,264.012 | 0.145939 | -398.143411 | -398.13326 | -398.132316 | -398.178557 | 35.955 | CNC(C)(CC#N)C#N | CNC(C)(C#N)CC#N | false | CCCC(C)(CC)CC | 123.159 | 33.3077 | 0.40176 | 3 | 1 | |
59,157 | 2.84748 | 1.20064 | 1.06566 | 4.0844 | 75.24 | -0.2753 | 0.0007 | 0.276 | 1,219.7439 | 0.158005 | -423.030246 | -423.021469 | -423.020525 | -423.064144 | 32.879 | CC(C)C1C2OC(=O)C12 | CC(C)C1C2OC(=O)C21 | false | CC(C)C1C2CC(C)C21 | O=C1OC2CC12 | 126.155 | 31.698 | 0.8138 | 2 | 0 |
66,415 | 2.25273 | 1.71796 | 1.37759 | 3.445 | 71.49 | -0.2488 | -0.0604 | 0.1884 | 1,000.3608 | 0.121869 | -437.863952 | -437.85543 | -437.854486 | -437.897187 | 30.839 | CC12C(C=O)N1CC2=O | CC12C(=O)CN1C2C=O | false | CCC1C2CC(C)C12C | O=C1CN2CC12 | 125.127 | 29.97 | -0.7891 | 3 | 0 |
7,849 | 3.76911 | 1.31394 | 1.17943 | 3.2889 | 72.52 | -0.2378 | 0.0326 | 0.2704 | 1,110.6048 | 0.16406 | -365.089093 | -365.079761 | -365.078816 | -365.123944 | 33.029 | CC1CC1NC(C)=O | CC(=O)NC1CC1C | false | CC(C)CC1CC1C | C1CC1 | 113.16 | 31.3857 | 0.5309 | 1 | 1 |
28,122 | 4.95714 | 1.21774 | 0.98759 | 1.4045 | 85.32 | -0.1642 | 0.0083 | 0.1725 | 1,165.4324 | 0.138845 | -380.908807 | -380.901146 | -380.900202 | -380.940766 | 30.114 | NC1=CC2=C(N1)C=CC2 | Nc1cc2c([nH]1)C=CC2 | false | CC1CC2CCCC2C1 | C1=Cc2[nH]ccc2C1 | 120.155 | 37.9431 | 1.1662 | 1 | 2 |
130,892 | 6.09428 | 1.08336 | 0.93079 | 6.3628 | 72.5 | -0.2523 | -0.0556 | 0.1966 | 1,180.936 | 0.102758 | -432.858883 | -432.851776 | -432.850832 | -432.890931 | 25.492 | O=CC1=NN2CCC2=N1 | O=Cc1nc2n(n1)CC2 | false | CCC1CC2CCC2C1 | c1nc2n(n1)CC2 | 123.115 | 29.1135 | -0.3533 | 4 | 0 |
108,952 | 3.27698 | 1.09207 | 1.05223 | 2.7274 | 80.88 | -0.2146 | 0.0156 | 0.2301 | 1,247.4098 | 0.170752 | -403.118466 | -403.109579 | -403.108634 | -403.152082 | 33.524 | CN1C2CC(CO)=CC12 | CN1C2C=C(CO)CC21 | false | CCC1CC2C(C)C2C1 | C1=CC2NC2C1 | 125.171 | 35.1248 | -0.0086 | 2 | 1 |
75,327 | 2.55125 | 1.71436 | 1.42857 | 2.2274 | 67.45 | -0.2391 | -0.0307 | 0.2084 | 945.6988 | 0.114068 | -453.942024 | -453.934846 | -453.933902 | -453.973497 | 28.117 | NC1=NCC2OC1C2=O | NC1=NCC2OC1C2=O | true | CC1CCC2CC1C2C | O=C1C2C=NCC1O2 | 126.115 | 30.1574 | -1.3063 | 4 | 1 |
57,293 | 3.31484 | 0.68038 | 0.64777 | 0.6335 | 93.28 | -0.2465 | 0.0423 | 0.2888 | 1,850.2338 | 0.178085 | -349.903392 | -349.892149 | -349.891205 | -349.94204 | 40.561 | CC(C)(C)C#CCC#C | C#CCC#CC(C)(C)C | false | CCCCCC(C)(C)C | 120.195 | 40.681 | 2.0592 | 0 | 0 | |
75,503 | 2.59362 | 1.44418 | 1.00824 | 1.8211 | 83.81 | -0.2317 | 0.0239 | 0.2555 | 1,222.9442 | 0.183923 | -387.088544 | -387.080267 | -387.079323 | -387.121101 | 32.846 | CC1=CCCC2OC2C1 | CC1=CCCC2OC2C1 | true | CC1CCCC2CC2C1 | C1=CCC2OC2CC1 | 124.183 | 36.269 | 1.884 | 1 | 0 |
31,130 | 1.9201 | 1.68367 | 0.96668 | 1.4569 | 83.01 | -0.1862 | 0.0346 | 0.2208 | 1,263.6549 | 0.170387 | -403.186787 | -403.176898 | -403.175954 | -403.221676 | 36.066 | CCC1=C(C)OC=C1N | CCc1c(N)coc1C | false | CCC1C(C)CCC1C | c1ccoc1 | 125.171 | 37.2354 | 1.73262 | 2 | 1 |
12,497 | 3.55788 | 1.88743 | 1.33068 | 4.6402 | 64.81 | -0.2472 | 0.0393 | 0.2865 | 915.0914 | 0.145234 | -401.048429 | -401.041263 | -401.040319 | -401.080016 | 27.14 | O=C1NCCCCO1 | O=C1NCCCCO1 | true | CC1CCCCCC1 | O=C1NCCCCO1 | 115.132 | 28.5847 | 0.5064 | 2 | 1 |
90,729 | 4.23501 | 1.13043 | 1.02977 | 0.857 | 78.99 | -0.2092 | 0.0747 | 0.2839 | 1,209.9156 | 0.171024 | -403.081039 | -403.072871 | -403.071926 | -403.114003 | 32.358 | OC1CN2C1CC21CC1 | OC1CN2C1CC21CC1 | true | CC1CC2C1CC21CC1 | C1CN2C1CC21CC1 | 125.171 | 33.0828 | -0.0322 | 2 | 1 |
72,511 | 2.76534 | 1.74506 | 1.71791 | 1.3843 | 78.66 | -0.2274 | -0.006 | 0.2214 | 931.0592 | 0.160704 | -385.890369 | -385.883128 | -385.882184 | -385.921243 | 30.589 | CC12COC(C=C1)C=C2 | CC12C=CC(C=C1)OC2 | false | CC12CCC(CC1)CC2 | C1=CC2C=CC1CO2 | 122.167 | 36.127 | 1.5175 | 1 | 0 |
91,815 | 2.62009 | 1.45101 | 1.21012 | 1.5186 | 70.14 | -0.2483 | 0.0567 | 0.305 | 1,084.3852 | 0.158947 | -460.146225 | -460.13737 | -460.136426 | -460.17986 | 34.108 | OC1CC2CC2(O)C1O | OC1CC2CC2(O)C1O | true | CC1CC2CC2(C)C1C | C1CC2CC2C1 | 130.143 | 29.6874 | -1.1371 | 3 | 3 |
5,564 | 3.29393 | 1.87291 | 1.2614 | 3.8114 | 67.31 | -0.2127 | 0.0278 | 0.2404 | 942.502 | 0.131989 | -379.961766 | -379.95389 | -379.952946 | -379.994178 | 28.633 | CC1=C(CO)N=CN1 | Cc1[nH]cnc1CO | false | CCC1CCCC1C | c1c[nH]cn1 | 112.132 | 29.2475 | 0.21042 | 2 | 2 |
102,975 | 2.44107 | 0.93095 | 0.72783 | 1.8344 | 70.01 | -0.252 | -0.0402 | 0.2118 | 1,519.2991 | 0.145724 | -476.248666 | -476.238574 | -476.237629 | -476.285395 | 34.554 | OCC(CNC=O)C=O | O=CNCC(C=O)CO | false | CCCCC(CC)CC | 131.131 | 30.7065 | -1.4602 | 3 | 2 | |
82,046 | 2.73313 | 1.45262 | 1.23392 | 2.8311 | 78.2 | -0.2334 | 0.0727 | 0.3061 | 1,097.902 | 0.171405 | -403.077178 | -403.068932 | -403.067988 | -403.110185 | 31.687 | CC1C2NC2C11COC1 | CC1C2NC2C12COC2 | false | CC1C2CC2C12CCC2 | C1OCC12CC1NC12 | 125.171 | 33.1277 | -0.0069 | 2 | 1 |
128,131 | 3.10953 | 1.24203 | 0.94855 | 2.3858 | 80.1 | -0.1961 | 0.0411 | 0.2373 | 1,272.4642 | 0.160843 | -415.391996 | -415.382397 | -415.381452 | -415.426856 | 34.343 | CNC1=C(N)N(C)N=C1 | CNc1cnn(C)c1N | false | CCC1CCC(C)C1C | c1cn[nH]c1 | 126.163 | 37.1671 | 0.044 | 4 | 2 |
41,757 | 2.32409 | 2.25053 | 1.95469 | 1.8179 | 67.58 | -0.2461 | -0.012 | 0.2341 | 821.6634 | 0.127939 | -437.889304 | -437.882945 | -437.882001 | -437.919746 | 25.9 | C1OC2OC=NC1C=C2 | C1=CC2OC=NC1CO2 | false | C1CC2CCC(C1)CC2 | C1=CC2OC=NC1CO2 | 125.127 | 32.245 | 0.326 | 3 | 0 |
75,287 | 3.00683 | 1.62252 | 1.20437 | 2.0284 | 80.62 | -0.2313 | 0.0156 | 0.2469 | 1,061.1465 | 0.160611 | -385.841832 | -385.834628 | -385.833684 | -385.873148 | 29.493 | CC1=CCC2C3OC2C13 | CC1=CCC2C3OC2C13 | true | CC1CCC2C3CC2C13 | C1=CC2C3OC2C3C1 | 122.167 | 34.015 | 1.3498 | 1 | 0 |
36,468 | 2.90465 | 1.08104 | 0.84577 | 1.465 | 80.08 | -0.2546 | 0.0138 | 0.2684 | 1,334.808 | 0.133222 | -384.595383 | -384.586127 | -384.585182 | -384.630545 | 33.448 | C#CCC1COC1C#C | C#CCC1COC1C#C | true | CCCC1CCC1CC | C1COC1 | 120.151 | 35.513 | 0.6579 | 1 | 0 |
106,517 | 3.01921 | 1.33411 | 1.17849 | 1.5065 | 84.47 | -0.2318 | 0.0835 | 0.3153 | 1,188.441 | 0.207875 | -388.299648 | -388.291224 | -388.29028 | -388.332316 | 33.959 | CCC12CC(CCC1)O2 | CCC12CCCC(C1)O2 | false | CCC12CCCC(C1)C2 | C1CC2CC(C1)O2 | 126.199 | 36.363 | 2.108 | 1 | 0 |
76,768 | 2.34224 | 1.74378 | 1.38909 | 1.015 | 62.76 | -0.2526 | 0.0384 | 0.2911 | 973.1419 | 0.13522 | -496.052354 | -496.044152 | -496.043207 | -496.085135 | 31.466 | OC1C(O)C2(O)COC12 | OC1C(O)C2(O)COC12 | true | CC1C(C)C2(C)CCC12 | C1CC2OCC12 | 132.115 | 26.7034 | -2.1483 | 4 | 3 |
71,501 | 2.97555 | 1.61758 | 1.42768 | 3.0075 | 77.5 | -0.2511 | 0.0218 | 0.2729 | 985.0726 | 0.149334 | -401.928367 | -401.921209 | -401.920265 | -401.959679 | 28.994 | CC12CC3C1OC(=N)C23 | CC12CC3C1OC(=N)C32 | false | CC1CC2C3CC2(C)C13 | N=C1OC2C3CC2C13 | 123.155 | 32.3037 | 1.01847 | 2 | 1 |
52,706 | 2.01528 | 0.90997 | 0.738 | 1.3512 | 91.77 | -0.2456 | 0.0477 | 0.2933 | 1,721.793 | 0.201262 | -388.273843 | -388.261876 | -388.260932 | -388.313221 | 41.466 | CC#CC(C)OC(C)C | CC#CC(C)OC(C)C | true | CCCC(C)CC(C)C | 126.199 | 39.133 | 1.8232 | 1 | 0 | |
62,972 | 2.25917 | 1.6017 | 1.2768 | 1.7498 | 84.48 | -0.2319 | 0.0299 | 0.2617 | 1,102.0425 | 0.168995 | -365.936568 | -365.927469 | -365.926525 | -365.969621 | 35.549 | CC1(C)C2CN2C1C#C | C#CC1N2CC2C1(C)C | false | CCC1C2CC2C1(C)C | C1CN2CC12 | 121.183 | 36.896 | 0.7122 | 1 | 0 |
1,258 | 9.24692 | 1.27872 | 1.13133 | 1.7184 | 55.46 | -0.2585 | 0.0074 | 0.2659 | 996.0035 | 0.100338 | -377.816587 | -377.80863 | -377.807686 | -377.849065 | 26.581 | CN=COC(N)=O | CN=COC(N)=O | true | CCCCC(C)C | 102.093 | 25.0844 | -0.2602 | 3 | 1 | |
97,800 | 2.97375 | 0.7068 | 0.63805 | 1.4839 | 94.17 | -0.2185 | 0.042 | 0.2605 | 1,896.5258 | 0.192266 | -367.164426 | -367.153719 | -367.152775 | -367.202868 | 37.843 | CCC#CC1CN1CC | CCC#CC1CN1CC | true | CCCCC1CC1CC | C1CN1 | 123.199 | 39.102 | 1.1039 | 1 | 0 |
42,168 | 2.39179 | 1.40309 | 0.93219 | 5.2038 | 67.11 | -0.3142 | -0.106 | 0.2082 | 1,144.4799 | 0.062809 | -414.386603 | -414.377784 | -414.376839 | -414.421382 | 29.621 | O=C(C#C)C(C#N)C#N | C#CC(=O)C(C#N)C#N | false | CCC(C)C(CC)CC | 118.095 | 28.556 | -0.14794 | 3 | 0 | |
33,108 | 6.51082 | 0.7528 | 0.68344 | 1.5545 | 80.5 | -0.2073 | 0.0288 | 0.2361 | 1,665.892 | 0.158017 | -423.04946 | -423.039968 | -423.039024 | -423.084738 | 33.337 | COCC1=COC(C)=C1 | COCc1coc(C)c1 | false | CCCC1CCC(C)C1 | c1ccoc1 | 126.155 | 34.158 | 1.73442 | 2 | 0 |
47,186 | 2.25539 | 1.78095 | 1.08776 | 3.5176 | 74.86 | -0.2663 | -0.0519 | 0.2144 | 1,080.1945 | 0.125597 | -437.933744 | -437.92604 | -437.925096 | -437.966578 | 28.83 | N=C1OC(=O)CCC=C1 | N=C1C=CCCC(=O)O1 | false | CC1CCCCC(C)C1 | N=C1C=CCCC(=O)O1 | 125.127 | 32.1927 | 0.85687 | 3 | 1 |
63,584 | 2.91346 | 1.22469 | 1.05477 | 1.5374 | 85.7 | -0.2434 | 0.0828 | 0.3262 | 1,265.6969 | 0.205744 | -388.289622 | -388.28024 | -388.279296 | -388.323921 | 36.027 | CC1(C)CC11CCOC1 | CC1(C)CC12CCOC2 | false | CC1(C)CC12CCCC2 | C1CC2(CC2)CO1 | 126.199 | 36.267 | 1.823 | 1 | 0 |
101,482 | 3.00436 | 1.05363 | 0.96463 | 2.6935 | 74.67 | -0.2497 | 0.0814 | 0.331 | 1,345.5503 | 0.182213 | -461.365447 | -461.355863 | -461.354919 | -461.400588 | 34.748 | CCC(O)C1OCCO1 | CCC(O)C1OCCO1 | true | CCC(C)C1CCCC1 | C1COCO1 | 132.159 | 31.9898 | 0.1302 | 3 | 1 |
69,400 | 4.11345 | 1.11802 | 0.98437 | 3.947 | 78.6 | -0.2311 | -0.0245 | 0.2066 | 1,216.9328 | 0.14733 | -401.94108 | -401.932807 | -401.931863 | -401.974145 | 31.361 | CC12NC1C(C=O)C=C2 | CC12C=CC(C=O)C1N2 | false | CCC1CCC2(C)CC12 | C1=CC2NC2C1 | 123.155 | 34.0227 | 0.1018 | 2 | 1 |
47,981 | 6.37284 | 0.63229 | 0.5829 | 4.5443 | 96.55 | -0.243 | -0.0736 | 0.1694 | 1,839.4222 | 0.135789 | -384.692564 | -384.683748 | -384.682804 | -384.72751 | 30.788 | O=CC#CC1=CCCC1 | O=CC#CC1=CCCC1 | true | CCCCC1CCCC1 | C1=CCCC1 | 120.151 | 35.774 | 1.299 | 1 | 0 |
90,073 | 2.59281 | 1.73502 | 1.48822 | 0.7866 | 76.73 | -0.2097 | 0.0617 | 0.2713 | 972.7138 | 0.158587 | -422.895878 | -422.887908 | -422.886964 | -422.927594 | 32.576 | OC1CC23CC(C2)C13O | OC1CC23CC(C2)C13O | true | CC1CC23CC(C2)C13C | C1CC23CC(C2)C13 | 126.155 | 30.7306 | -0.1079 | 2 | 2 |
11,330 | 6.39032 | 1.34107 | 1.12404 | 1.4454 | 63.25 | -0.2505 | -0.0071 | 0.2434 | 1,006.9367 | 0.1079 | -415.912967 | -415.905455 | -415.904511 | -415.945491 | 26.236 | CN=C1NC(=O)CO1 | CN=C1NC(=O)CO1 | true | CCC1CCC(C)C1 | N=C1NC(=O)CO1 | 114.104 | 27.4537 | -0.8814 | 3 | 1 |
56,267 | 5.56973 | 0.59427 | 0.56641 | 2.5872 | 76.94 | -0.2429 | 0.0314 | 0.2744 | 1,955.5988 | 0.168934 | -440.295329 | -440.284975 | -440.284031 | -440.332908 | 36.143 | NC(=O)CCOC1CC1 | NC(=O)CCOC1CC1 | true | CC(C)CCCC1CC1 | C1CC1 | 129.159 | 32.7854 | 0.0408 | 2 | 1 |
128,076 | 4.5943 | 1.0638 | 0.86853 | 2.764 | 65.11 | -0.261 | -0.0556 | 0.2054 | 1,255.3874 | 0.101608 | -470.029023 | -470.020823 | -470.019879 | -470.063289 | 27.865 | CNC(=O)C1=NOC=N1 | CNC(=O)c1ncon1 | false | CCC(C)C1CCCC1 | c1ncon1 | 127.103 | 27.6882 | -0.5708 | 4 | 1 |
43,202 | 2.73169 | 1.68024 | 1.2424 | 2.9234 | 73.79 | -0.2432 | -0.0167 | 0.2265 | 1,020.4597 | 0.137575 | -417.964734 | -417.957243 | -417.956299 | -417.996896 | 28.498 | O=C1N2CCC2C11CN1 | O=C1N2CCC2C12CN2 | false | CC1C2CCC2C12CC2 | O=C1N2CCC2C12CN2 | 124.143 | 30.8517 | -1.0571 | 2 | 1 |
37,318 | 2.21392 | 2.21347 | 1.43006 | 0.4122 | 83.59 | -0.2396 | 0.067 | 0.3065 | 989.5322 | 0.186474 | -349.921264 | -349.914363 | -349.913419 | -349.951989 | 30.278 | C1C2C1C1CC1C1CC21 | C1C2C3CC3C3CC3C12 | false | C1C2C3CC3C3CC3C12 | C1C2C3CC3C3CC3C12 | 120.195 | 34.791 | 1.9083 | 0 | 0 |
44,887 | 3.10055 | 1.54514 | 1.36426 | 4.4514 | 72.32 | -0.2577 | 0.0137 | 0.2714 | 986.9653 | 0.137496 | -421.823029 | -421.816125 | -421.815181 | -421.854236 | 27.915 | O=C1OC2CC1C21CC1 | O=C1OC2CC1C21CC1 | true | CC1CC2CC1C21CC1 | O=C1OC2CC1C21CC1 | 124.139 | 29.654 | 0.7119 | 2 | 0 |
33,177 | 2.96662 | 1.26494 | 0.95196 | 2.9887 | 71.65 | -0.1851 | 0.0355 | 0.2206 | 1,209.3493 | 0.136332 | -455.15679 | -455.148116 | -455.147171 | -455.191206 | 31.608 | OCCN1C=COC1=N | N=c1occn1CCO | false | CCCC1CCCC1C | N=c1[nH]cco1 | 128.131 | 29.6385 | -0.44713 | 4 | 2 |
106,936 | 4.02759 | 1.14498 | 1.02046 | 4.4607 | 72.58 | -0.2384 | 0.0274 | 0.2659 | 1,189.2128 | 0.148076 | -439.103193 | -439.094752 | -439.093808 | -439.136382 | 31.552 | COC12CC1C(=O)NC2 | COC12CNC(=O)C1C2 | false | CCC12CCC(C)C1C2 | O=C1NCC2CC12 | 127.143 | 30.8567 | -0.4787 | 2 | 1 |
3,586 | 4.62155 | 3.03741 | 2.43263 | 0.3157 | 65.87 | -0.2409 | 0.0817 | 0.3226 | 627.5276 | 0.151376 | -272.562906 | -272.557364 | -272.55642 | -272.591766 | 23.299 | C1C2CC3CC3C12 | C1C2CC2C2CC12 | false | C1C2CC2C2CC12 | C1C2CC2C2CC12 | 94.157 | 27.811 | 1.6623 | 0 | 0 |
49,605 | 2.99647 | 1.59457 | 1.12271 | 5.831 | 68.36 | -0.2487 | -0.0129 | 0.2358 | 1,031.4923 | 0.113197 | -453.957584 | -453.950174 | -453.94923 | -453.989908 | 27.746 | N=C1OC2CC2N1C=O | N=C1OC2CC2N1C=O | true | CCC1C(C)CC2CC21 | N=C1NC2CC2O1 | 126.115 | 28.9077 | -0.44933 | 3 | 1 |
54,220 | 2.23519 | 1.47947 | 1.31133 | 3.2284 | 68.42 | -0.2604 | -0.0384 | 0.2219 | 1,070.6825 | 0.133617 | -459.012017 | -459.00281 | -459.001866 | -459.046321 | 32.701 | CC(=O)C1(C)COC1=O | CC(=O)C1(C)COC1=O | true | CC(C)C1(C)CCC1C | O=C1CCO1 | 128.127 | 29.747 | 0.1385 | 3 | 0 |
98,571 | 4.02662 | 0.98739 | 0.81131 | 1.8516 | 80.74 | -0.2486 | -0.0319 | 0.2167 | 1,425.7393 | 0.159509 | -423.081227 | -423.072169 | -423.071224 | -423.11582 | 32.267 | COC(=O)C1=CCCC1 | COC(=O)C1=CCCC1 | true | CCC(C)C1CCCC1 | C1=CCCC1 | 126.155 | 33.95 | 1.2697 | 2 | 0 |
49,990 | 3.28727 | 1.15246 | 1.06832 | 2.9853 | 78.07 | -0.2413 | -0.0204 | 0.2209 | 1,179.9869 | 0.147039 | -401.895313 | -401.887372 | -401.886428 | -401.928054 | 30.464 | O=CC1CC11CC2CN12 | O=CC1CC12CC1CN12 | false | CCC1CC12CC1CC12 | C1C2CC3(CC3)N12 | 123.155 | 32.013 | 0.0319 | 2 | 0 |
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