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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
7,385 | 4.11398 | 1.22232 | 1.01205 | 6.5412 | 60.79 | -0.2486 | 0.0259 | 0.2745 | 1,135.514 | 0.142808 | -438.171662 | -438.163282 | -438.162338 | -438.205085 | 30.523 | [NH3+]CCC(O)C([O-])=O | [NH3+]CCC(O)C(=O)[O-] | false | CCCC(C)C(C)C | 119.12 | 23.3859 | -3.2708 | 3 | 2 | |
45,885 | 2.37628 | 2.01324 | 1.19829 | 3.442 | 75.41 | -0.2205 | 0.0046 | 0.2251 | 1,010.7722 | 0.13893 | -418.02769 | -418.020347 | -418.019402 | -418.059405 | 28.86 | O=C1NC=CCC2CN12 | O=C1NC=CCC2CN12 | true | CC1CCCCC2CC12 | O=C1NC=CCC2CN12 | 124.143 | 32.7827 | 0.2976 | 1 | 1 |
119,915 | 2.99873 | 0.94611 | 0.9004 | 2.1011 | 83.71 | -0.2432 | 0.0702 | 0.3134 | 1,472.7297 | 0.203423 | -425.403594 | -425.392913 | -425.391969 | -425.43894 | 39.433 | COCC1C(O)C1(C)C | COCC1C(O)C1(C)C | true | CCCC1C(C)C1(C)C | C1CC1 | 130.187 | 35.1538 | 0.6497 | 2 | 1 |
133,073 | 3.83771 | 1.08457 | 0.85064 | 5.2394 | 76.34 | -0.2211 | -0.0062 | 0.2149 | 1,283.0635 | 0.125421 | -442.098357 | -442.090289 | -442.089345 | -442.131276 | 29.875 | CNC1=CC=NC(F)=C1 | CNc1ccnc(F)c1 | false | CCC1CCCC(C)C1 | c1ccncc1 | 126.134 | 33.7417 | 1.2624 | 2 | 1 |
116,469 | 2.10488 | 1.67746 | 1.10012 | 0.917 | 75.26 | -0.2381 | 0.0861 | 0.3242 | 1,181.5672 | 0.18227 | -461.359588 | -461.350344 | -461.3494 | -461.393482 | 34.32 | COC1OCCOC1C | COC1OCCOC1C | true | CCC1CCCCC1C | C1COCCO1 | 132.159 | 32.163 | 0.3942 | 3 | 0 |
46,136 | 4.56762 | 1.03021 | 0.87834 | 1.6241 | 71.56 | -0.2565 | -0.0052 | 0.2513 | 1,249.3061 | 0.126581 | -434.074762 | -434.066794 | -434.06585 | -434.107696 | 29.411 | N=C1CNC(CO1)C#N | N#CC1COC(=N)CN1 | false | CCC1CCC(C)CC1 | N=C1CNCCO1 | 125.131 | 31.0824 | -0.52435 | 4 | 2 |
3,169 | 6.09502 | 2.42719 | 2.04139 | 1.4295 | 58.37 | -0.2303 | 0.0217 | 0.252 | 648.3844 | 0.115066 | -324.57501 | -324.569147 | -324.568203 | -324.60479 | 22.049 | C1CC11COC=N1 | C1=NC2(CC2)CO1 | false | C1CCC2(C1)CC2 | C1=NC2(CC2)CO1 | 97.117 | 26.409 | 0.5775 | 2 | 0 |
75,463 | 2.46385 | 1.55049 | 1.15622 | 0.1701 | 91.5 | -0.2212 | 0.0347 | 0.2559 | 1,180.4548 | 0.206958 | -351.168394 | -351.159604 | -351.15866 | -351.20162 | 34.628 | CC1=CCCC11CCC1 | CC1=CCCC12CCC2 | false | CC1CCCC12CCC2 | C1=CC2(CC1)CCC2 | 122.211 | 39.275 | 2.8968 | 0 | 0 |
60,716 | 3.20758 | 1.08012 | 0.89165 | 2.65 | 78.75 | -0.2356 | -0.0578 | 0.1778 | 1,325.0342 | 0.145773 | -435.284983 | -435.2747 | -435.273755 | -435.321637 | 35.223 | CN(C=N)C(=N)C(C)=O | CC(=O)C(=N)N(C)C=N | false | CCC(C)C(C)C(C)C | 127.147 | 34.9544 | 0.09154 | 3 | 2 | |
96,920 | 2.58646 | 1.45035 | 1.14578 | 3.9314 | 76.32 | -0.2554 | -0.0152 | 0.2401 | 1,101.7338 | 0.123839 | -396.890842 | -396.882572 | -396.881628 | -396.924003 | 30.174 | CN=C1CC2C(C#N)N12 | CN=C1CC2C(C#N)N12 | true | CCC1CC2C(CC)C12 | N=C1CC2CN12 | 121.143 | 33.004 | -0.00522 | 2 | 0 |
7,982 | 3.34317 | 1.66301 | 1.20901 | 3.7584 | 72.24 | -0.2355 | 0.0373 | 0.2727 | 1,037.4668 | 0.166365 | -365.127497 | -365.119206 | -365.118262 | -365.160086 | 31.111 | CC1CC(C)C(=O)N1 | CC1CC(C)C(=O)N1 | true | CC1CC(C)C(C)C1 | O=C1CCCN1 | 113.16 | 31.3857 | 0.5309 | 1 | 1 |
133,116 | 2.58952 | 1.57973 | 0.9875 | 3.1887 | 72.49 | -0.2266 | -0.0198 | 0.2068 | 1,123.4999 | 0.113844 | -458.147055 | -458.138971 | -458.138027 | -458.180444 | 28.827 | CNC1=NC=NC=C1F | CNc1ncncc1F | false | CCC1CCCCC1C | c1cncnc1 | 127.122 | 31.5367 | 0.6574 | 3 | 1 |
94,435 | 2.28173 | 1.34666 | 1.23969 | 1.8235 | 85.07 | -0.2386 | 0.0753 | 0.3139 | 1,206.4783 | 0.204982 | -388.27056 | -388.261068 | -388.260124 | -388.305006 | 35.946 | CC1CCC11COC1C | CC1CCC12COC2C | false | CC1CCC12CCC2C | C1CC2(C1)COC2 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
3,124 | 5.54947 | 2.27223 | 1.85868 | 2.5431 | 55.79 | -0.25 | -0.0287 | 0.2213 | 670.5929 | 0.101207 | -344.416076 | -344.409974 | -344.409029 | -344.446067 | 22.28 | O=CC12CC1OC2 | O=CC12COC1C2 | false | CCC12CCC1C2 | C1OC2CC12 | 98.101 | 22.854 | -0.0258 | 2 | 0 |
81,359 | 2.60824 | 1.46222 | 1.36073 | 3.5651 | 66.61 | -0.24 | 0.0438 | 0.2838 | 1,022.1235 | 0.149416 | -476.179388 | -476.171545 | -476.170601 | -476.211422 | 31.429 | OC1C2NC1C(O)C2O | OC1C(O)C2NC1C2O | false | CC1C(C)C2CC1C2C | C1CC2CC1N2 | 131.131 | 28.7321 | -2.5769 | 4 | 4 |
76,648 | 3.11036 | 1.0515 | 0.91439 | 3.5156 | 71.44 | -0.2378 | 0.0457 | 0.2836 | 1,305.5781 | 0.158468 | -460.103184 | -460.094103 | -460.093159 | -460.138471 | 33.01 | OC1C(O)C1C1COC1 | OC1C(O)C1C1COC1 | true | CC1C(C)C1C1CCC1 | C1CC1C1COC1 | 130.143 | 29.8126 | -1.0156 | 3 | 2 |
82,845 | 3.11178 | 1.72156 | 1.69008 | 1.7795 | 72.49 | -0.2514 | 0.0825 | 0.3339 | 912.4725 | 0.162625 | -423.030926 | -423.024338 | -423.023394 | -423.06158 | 27.759 | CC1C2CC3OC1C2O3 | CC1C2CC3OC1C2O3 | true | CC1C2CC3CC1C2C3 | C1C2OC3CC1C3O2 | 126.155 | 30.805 | 0.7661 | 2 | 0 |
9,149 | 4.84712 | 0.7815 | 0.69566 | 3.0653 | 73.98 | -0.2503 | 0.026 | 0.2763 | 1,617.1904 | 0.151766 | -384.909572 | -384.899741 | -384.898797 | -384.946365 | 34.041 | CCC#CC(O)CO | CCC#CC(O)CO | true | CCCCC(C)CC | 114.144 | 31.1596 | -0.247 | 2 | 2 | |
65,647 | 3.14959 | 1.39144 | 1.21568 | 2.7215 | 68.43 | -0.2515 | -0.0324 | 0.2191 | 1,046.2365 | 0.134986 | -458.931883 | -458.923942 | -458.922998 | -458.964726 | 30.041 | OC1(CC2COC12)C=O | O=CC1(O)CC2COC21 | false | CCC1(C)CC2CCC21 | C1CC2OCC12 | 128.127 | 28.8608 | -0.6649 | 3 | 1 |
61,636 | 3.02693 | 0.85525 | 0.74801 | 1.3218 | 79.96 | -0.251 | -0.0215 | 0.2295 | 1,576.6236 | 0.179078 | -424.224988 | -424.214582 | -424.213638 | -424.261692 | 36.697 | CC(CC1OC1C)C=O | CC(C=O)CC1OC1C | false | CCC(C)CC1CC1C | C1CO1 | 128.171 | 34.18 | 0.9988 | 2 | 0 |
107,139 | 3.41235 | 1.16834 | 1.13859 | 1.8108 | 75.7 | -0.2107 | 0.0784 | 0.2892 | 1,174.0325 | 0.156977 | -422.931402 | -422.922715 | -422.921771 | -422.96442 | 33.832 | COC12CC1C1(O)CC21 | COC12CC1C1(O)CC12 | false | CCC12CC1C1(C)CC12 | C1C2C1C1CC21 | 126.155 | 30.9038 | 0.1561 | 2 | 1 |
76,558 | 2.54753 | 1.22402 | 1.14726 | 2.0839 | 71.74 | -0.2254 | 0.0492 | 0.2746 | 1,174.7821 | 0.157753 | -460.116695 | -460.107445 | -460.106501 | -460.150691 | 34.915 | OC1C(O)C11CCC1O | OC1CCC12C(O)C2O | false | CC1CCC12C(C)C2C | C1CC2(C1)CC2 | 130.143 | 29.6874 | -1.1371 | 3 | 3 |
66,309 | 3.83192 | 0.71563 | 0.65576 | 3.5714 | 84.31 | -0.2488 | 0.0344 | 0.2832 | 1,754.1634 | 0.193362 | -404.368813 | -404.35856 | -404.357616 | -404.405683 | 37.073 | CC1(CCNC=O)CC1 | CC1(CCNC=O)CC1 | true | CCCCCC1(C)CC1 | C1CC1 | 127.187 | 36.0247 | 0.9226 | 1 | 1 |
78,084 | 2.65518 | 1.22257 | 0.99657 | 4.4022 | 84.26 | -0.2649 | 0.0339 | 0.2988 | 1,265.5929 | 0.170657 | -366.009985 | -366.000939 | -365.999994 | -366.043496 | 34.255 | CC1C2C(CC12C)C#N | CC1C2C(C#N)CC12C | false | CCC1CC2(C)C(C)C12 | C1CC2CC12 | 121.183 | 34.481 | 1.80208 | 1 | 0 |
119,076 | 2.12753 | 1.23578 | 0.9337 | 2.1818 | 82.41 | -0.2385 | 0.0775 | 0.3159 | 1,394.9265 | 0.203686 | -425.4019 | -425.391435 | -425.390491 | -425.437992 | 37.476 | CCC1(COC)CCO1 | CCC1(COC)CCO1 | true | CCCC1(CC)CCC1 | C1COC1 | 130.187 | 35.467 | 1.2019 | 2 | 0 |
105,603 | 2.19699 | 1.50826 | 1.2475 | 2.7394 | 70.67 | -0.2327 | -0.0537 | 0.179 | 1,088.8443 | 0.132415 | -458.958297 | -458.948984 | -458.948039 | -458.992686 | 32.909 | COC1(CCC1=O)C=O | COC1(C=O)CCC1=O | false | CCC1(CC)CCC1C | O=C1CCC1 | 128.127 | 30.045 | -0.0666 | 3 | 0 |
124,794 | 4.11805 | 0.99644 | 0.84146 | 5.1195 | 75.36 | -0.2145 | 0.0299 | 0.2444 | 1,360.9419 | 0.148297 | -435.286319 | -435.27693 | -435.275986 | -435.320776 | 34.516 | CC(O)C1=NNC(N)=C1 | CC(O)c1cc(N)[nH]n1 | false | CC1CCC(C(C)C)C1 | c1cn[nH]c1 | 127.147 | 33.6339 | 0.0452 | 3 | 3 |
112,396 | 3.39346 | 1.11269 | 0.86986 | 0.8334 | 68.63 | -0.2496 | -0.0542 | 0.1955 | 1,268.9795 | 0.134679 | -459.010096 | -459.001542 | -459.000597 | -459.044455 | 31.429 | OCC1CC(=O)CC1=O | O=C1CC(=O)C(CO)C1 | false | CCC1CC(C)CC1C | O=C1CCC(=O)C1 | 128.127 | 29.8238 | -0.4731 | 3 | 1 |
9,503 | 2.69499 | 1.82381 | 1.67222 | 1.0214 | 65.46 | -0.2281 | -0.0287 | 0.1994 | 887.7671 | 0.139923 | -400.977996 | -400.969276 | -400.968332 | -401.011316 | 31.263 | CC1(NCC1O)C=O | CC1(C=O)NCC1O | false | CCC1(C)CCC1C | C1CNC1 | 115.132 | 28.4785 | -1.0919 | 3 | 2 |
45,639 | 5.83905 | 0.8858 | 0.77645 | 2.7471 | 72.59 | -0.2487 | -0.0136 | 0.2351 | 1,377.5706 | 0.111873 | -416.824206 | -416.815836 | -416.814892 | -416.857905 | 30.529 | O=C1CN=C(CC#C)N1 | C#CCC1=NCC(=O)N1 | false | CCCC1CCC(C)C1 | O=C1CN=CN1 | 122.127 | 33.8947 | -0.462 | 2 | 1 |
44,338 | 3.44195 | 2.04126 | 1.6386 | 3.5644 | 59.81 | -0.2585 | -0.0392 | 0.2193 | 786.9674 | 0.091891 | -452.743063 | -452.737374 | -452.73643 | -452.773122 | 22.825 | O=C1OC2C3N=CN1C23 | O=C1OC2C3N=CN1C32 | false | CC1CC2C3CCC1C32 | O=C1OC2C3N=CN1C32 | 124.099 | 28.176 | -0.4001 | 3 | 0 |
60,230 | 2.92824 | 0.92945 | 0.85666 | 3.797 | 78.55 | -0.2701 | 0.0102 | 0.2803 | 1,470.1545 | 0.181611 | -424.263582 | -424.253883 | -424.252939 | -424.298973 | 35.165 | CC(C)CC1COC1=O | CC(C)CC1COC1=O | true | CC(C)CC1CCC1C | O=C1CCO1 | 128.171 | 33.904 | 1.2055 | 2 | 0 |
112,646 | 2.19444 | 1.3622 | 0.92333 | 1.3415 | 83.59 | -0.2372 | 0.0318 | 0.269 | 1,360.7253 | 0.193472 | -404.390795 | -404.380801 | -404.379857 | -404.426319 | 36.429 | CCC1OC(C)=NC1C | CCC1OC(C)=NC1C | true | CCC1CC(C)CC1C | C1=NCCO1 | 127.187 | 37.735 | 1.6021 | 2 | 0 |
96,348 | 2.01943 | 1.64264 | 1.17941 | 1.1653 | 88.18 | -0.2392 | 0.0785 | 0.3176 | 1,216.2864 | 0.229046 | -389.517427 | -389.507689 | -389.506745 | -389.550898 | 38.855 | CC1CCCOC1(C)C | CC1CCCOC1(C)C | true | CC1CCCCC1(C)C | C1CCOCC1 | 128.215 | 38.429 | 2.2115 | 1 | 0 |
61,008 | 3.56302 | 0.99377 | 0.87235 | 4.4221 | 67.45 | -0.2461 | -0.0491 | 0.197 | 1,291.4758 | 0.121729 | -475.000009 | -474.991001 | -474.990057 | -475.035008 | 31.707 | OC(C=O)C1NC1C=O | O=CC(O)C1NC1C=O | false | CCC(C)C1CC1CC | C1CN1 | 129.115 | 28.8465 | -1.9145 | 4 | 2 |
108,460 | 2.39825 | 1.73425 | 1.25723 | 5.3311 | 70.58 | -0.2435 | 0.0106 | 0.2541 | 1,023.9475 | 0.136513 | -455.100531 | -455.092464 | -455.09152 | -455.13307 | 30.708 | OCC12OCC1NC2=N | N=C1NC2COC12CO | false | CCC12CCC1CC2C | N=C1NC2COC12 | 128.131 | 30.4192 | -1.30323 | 3 | 3 |
30,524 | 3.39047 | 1.10336 | 0.83706 | 4.4417 | 83.82 | -0.1926 | -0.0142 | 0.1784 | 1,325.6529 | 0.124851 | -434.116831 | -434.108186 | -434.107242 | -434.150384 | 31.262 | CC1=C(OC=N1)N=CN | Cc1ncoc1N=CN | false | CCCC1CCCC1C | c1cocn1 | 125.131 | 33.5794 | 0.60152 | 3 | 1 |
110,424 | 4.56612 | 1.05 | 0.96588 | 1.599 | 75.1 | -0.2408 | 0.0752 | 0.316 | 1,239.0999 | 0.158976 | -422.959903 | -422.951637 | -422.950693 | -422.992506 | 32.446 | OCC1C2C3C1CC23O | OCC1C2CC3(O)C1C23 | false | CCC1C2CC3(C)C1C23 | C1C2CC3C1C23 | 126.155 | 30.6126 | -0.3945 | 2 | 2 |
9,776 | 3.49901 | 1.51118 | 1.48171 | 1.0289 | 70.38 | -0.2425 | 0.0847 | 0.3272 | 985.6545 | 0.17683 | -386.134928 | -386.126368 | -386.125424 | -386.168321 | 31.683 | COC1(C)CCOC1 | COC1(C)CCOC1 | true | CCC1(C)CCCC1 | C1CCOC1 | 116.16 | 30.85 | 0.8118 | 2 | 0 |
132,788 | 2.45508 | 1.84639 | 1.05417 | 3.3953 | 60.39 | -0.2447 | -0.0219 | 0.2228 | 994.4595 | 0.078065 | -518.114048 | -518.106908 | -518.105964 | -518.145629 | 26.757 | NC1=C(F)C(F)=NC=N1 | Nc1ncnc(F)c1F | false | CC1CCCC(C)C1C | c1cncnc1 | 131.085 | 26.3604 | 0.337 | 3 | 1 |
5,318 | 4.3323 | 1.5128 | 1.21468 | 3.261 | 73.47 | -0.2165 | 0.0366 | 0.2532 | 1,021.574 | 0.155329 | -344.034746 | -344.026805 | -344.025861 | -344.067254 | 29.776 | CC(C)C1=CNC=N1 | CC(C)c1c[nH]cn1 | false | CC(C)C1CCCC1 | c1c[nH]cn1 | 110.16 | 32.6767 | 1.5331 | 1 | 1 |
35,821 | 2.72508 | 1.56563 | 1.18711 | 5.8541 | 75.03 | -0.236 | 0.0283 | 0.2643 | 1,059.9401 | 0.151322 | -398.10976 | -398.102111 | -398.101167 | -398.142343 | 29.347 | N#CC1NCC2CNC12 | N#CC1NCC2CNC21 | false | CCC1CCC2CCC12 | C1NCC2NCC12 | 123.159 | 32.6844 | -0.93022 | 3 | 2 |
10,100 | 2.30209 | 1.67496 | 1.09177 | 3.8265 | 66.8 | -0.2744 | 0.0012 | 0.2755 | 1,083.5428 | 0.129652 | -379.963752 | -379.954796 | -379.953852 | -379.998324 | 30.606 | CCC(NC=O)C#N | CCC(C#N)NC=O | false | CCCC(CC)CC | 112.132 | 28.8917 | 0.03458 | 2 | 1 | |
50,998 | 2.8587 | 1.08006 | 0.92111 | 2.5425 | 83.05 | -0.2527 | -0.0271 | 0.2256 | 1,344.1407 | 0.181224 | -387.066864 | -387.057515 | -387.056571 | -387.102103 | 34.742 | O=CCC1(CC1)C1CC1 | O=CCC1(C2CC2)CC1 | false | CCCC1(C2CC2)CC1 | C1CC1C1CC1 | 124.183 | 35.072 | 1.7656 | 1 | 0 |
32,276 | 2.53013 | 1.49181 | 0.94395 | 1.782 | 78.77 | -0.2136 | 0.0081 | 0.2217 | 1,191.4125 | 0.137024 | -421.888923 | -421.880646 | -421.879702 | -421.921948 | 31.443 | OCC1=CC=CC=C1O | OCc1ccccc1O | false | CCC1CCCCC1C | c1ccccc1 | 124.139 | 34.0296 | 0.8845 | 2 | 2 |
107,667 | 3.04522 | 1.26922 | 1.06762 | 0.4326 | 81.95 | -0.2177 | 0.0854 | 0.3031 | 1,233.3894 | 0.195593 | -404.325411 | -404.31672 | -404.315776 | -404.358678 | 33.766 | CCC12CN1CCOC2 | CCC12COCCN1C2 | false | CCC12CCCCC1C2 | C1CN2CC2CO1 | 127.187 | 35.414 | 0.481 | 2 | 0 |
127,176 | 4.46104 | 1.09449 | 0.88376 | 1.4345 | 68.47 | -0.2522 | -0.0481 | 0.2041 | 1,204.3785 | 0.099882 | -470.001165 | -469.992899 | -469.991955 | -470.035252 | 28.593 | CN(C=O)C1=CN=NO1 | CN(C=O)c1cnno1 | false | CCC(C)C1CCCC1 | c1conn1 | 127.103 | 28.765 | -0.3378 | 4 | 0 |
108,353 | 2.5397 | 1.63495 | 1.28466 | 2.0915 | 77.23 | -0.2235 | 0.0644 | 0.2879 | 1,058.2199 | 0.171702 | -403.068515 | -403.06051 | -403.059566 | -403.100747 | 32.027 | OCC12CCC1N1CC21 | OCC12CCC1N1CC12 | false | CCC12CCC1C1CC12 | C1CC2C1C1CN21 | 125.171 | 33.0348 | -0.1747 | 2 | 1 |
51,171 | 3.65985 | 0.99886 | 0.89446 | 2.8225 | 82.65 | -0.2413 | -0.0182 | 0.2231 | 1,355.3913 | 0.183047 | -387.107894 | -387.099258 | -387.098314 | -387.141902 | 32.858 | O=CCC12CC1CCC2 | O=CCC12CCCC1C2 | false | CCCC12CCCC1C2 | C1CC2CC2C1 | 124.183 | 35.072 | 1.7656 | 1 | 0 |
44,217 | 3.39848 | 1.48184 | 1.19349 | 1.9736 | 68.39 | -0.246 | -0.0689 | 0.177 | 986.7768 | 0.102611 | -436.733126 | -436.726208 | -436.725264 | -436.764749 | 26.313 | O=C1NC2C1C=CC2=O | O=C1NC2C(=O)C=CC12 | false | CC1CC2C(C)CCC12 | O=C1NC2C(=O)C=CC12 | 123.111 | 29.5677 | -0.7601 | 2 | 1 |
132,763 | 2.35443 | 1.80047 | 1.02671 | 0.2604 | 71.26 | -0.2364 | -0.0144 | 0.222 | 1,071.4919 | 0.113104 | -461.991696 | -461.983965 | -461.983021 | -462.024147 | 29.046 | CC1=C(F)C=CN=C1O | Cc1c(F)ccnc1O | false | CC1CCCC(C)C1C | c1ccncc1 | 127.118 | 30.5968 | 1.23472 | 2 | 1 |
15,352 | 5.40519 | 1.00304 | 0.94614 | 4.67 | 69.59 | -0.2628 | 0.0411 | 0.3039 | 1,237.7961 | 0.141126 | -363.851314 | -363.842709 | -363.841765 | -363.88521 | 30.194 | COC1CC1CC#N | COC1CC1CC#N | true | CCCC1CC1CC | C1CC1 | 111.144 | 29.134 | 0.93498 | 2 | 0 |
96,238 | 2.35937 | 1.59306 | 1.13867 | 3.2855 | 76.65 | -0.2365 | 0.0221 | 0.2586 | 1,133.1612 | 0.171449 | -440.288343 | -440.279406 | -440.278462 | -440.32198 | 33.802 | CC1N=COCCC1O | CC1N=COCCC1O | true | CC1CCCCCC1C | C1=NCCCCO1 | 129.159 | 34.5298 | 0.1844 | 3 | 1 |
81,988 | 2.35463 | 1.42794 | 1.28495 | 4.0735 | 82.66 | -0.274 | 0.0385 | 0.3125 | 1,121.0316 | 0.170627 | -366.006041 | -365.997103 | -365.996159 | -366.039085 | 34.429 | CC1C2CC2C1(C)C#N | CC1C2CC2C1(C)C#N | true | CCC1(C)C(C)C2CC21 | C1CC2CC12 | 121.183 | 34.481 | 1.80208 | 1 | 0 |
116,798 | 3.65364 | 0.66926 | 0.66038 | 2.1665 | 76.26 | -0.2426 | 0.0139 | 0.2566 | 1,785.891 | 0.157247 | -456.372342 | -456.361975 | -456.361031 | -456.409577 | 36.223 | CCN=COCC(N)=O | CCN=COCC(N)=O | true | CCCCCCC(C)C | 130.147 | 34.1794 | -0.4635 | 3 | 1 | |
4,016 | 3.54326 | 1.08891 | 0.92122 | 2.4532 | 63.88 | -0.2561 | -0.008 | 0.248 | 1,243.3929 | 0.140288 | -438.079288 | -438.069958 | -438.069014 | -438.113875 | 32.969 | OCCC(CO)=NO | OCCC(CO)=NO | true | CCCC(CC)CC | 119.12 | 28.0101 | -0.8087 | 4 | 3 | |
39,935 | 2.95081 | 1.58784 | 1.22124 | 1.7555 | 82.1 | -0.2272 | 0.0249 | 0.2521 | 1,063.4739 | 0.16085 | -385.876377 | -385.86896 | -385.868016 | -385.908113 | 30.084 | C1CC11C=CCC2OC12 | C1=CC2(CC2)C2OC2C1 | false | C1CC2CC2C2(C1)CC2 | C1=CC2(CC2)C2OC2C1 | 122.167 | 34.085 | 1.4939 | 1 | 0 |
94,014 | 3.1721 | 1.08103 | 1.01859 | 3.0557 | 79.23 | -0.2389 | -0.0299 | 0.209 | 1,258.7029 | 0.158738 | -423.043425 | -423.034723 | -423.033779 | -423.077225 | 32.338 | CC1OCC(C=O)C=C1 | CC1C=CC(C=O)CO1 | false | CCC1CCC(C)CC1 | C1=CCOCC1 | 126.155 | 34.108 | 0.7764 | 2 | 0 |
127,052 | 5.93028 | 0.7333 | 0.6607 | 3.3368 | 75.44 | -0.2513 | -0.0069 | 0.2444 | 1,672.7904 | 0.146776 | -439.073007 | -439.063991 | -439.063046 | -439.108745 | 31.238 | CCOCC1=CC=NO1 | CCOCc1ccno1 | false | CCCCC1CCCC1 | c1cnoc1 | 127.143 | 31.833 | 1.2111 | 3 | 0 |
72,770 | 2.76819 | 1.7822 | 1.49751 | 2.2604 | 77.35 | -0.2331 | -0.0036 | 0.2294 | 953.0119 | 0.148555 | -401.880453 | -401.873079 | -401.872135 | -401.911819 | 29.74 | CC12OCC1=CC1NC21 | CC12OCC1=CC1NC12 | false | CC12CCC1CC1CC12 | C1=C2COC2C2NC12 | 123.155 | 33.1517 | 0.0557 | 2 | 1 |
123,159 | 7.03253 | 0.46465 | 0.45144 | 2.4668 | 88.34 | -0.2436 | 0.0792 | 0.3228 | 2,507.5256 | 0.216229 | -405.51623 | -405.505325 | -405.504381 | -405.554072 | 38.095 | CCCCOCC1CN1 | CCCCOCC1CN1 | true | CCCCCCC1CC1 | C1CN1 | 129.203 | 37.5177 | 0.7749 | 2 | 1 |
32,950 | 4.11432 | 0.87041 | 0.73967 | 0.5356 | 77.76 | -0.1795 | 0.0492 | 0.2287 | 1,521.9009 | 0.14731 | -439.105211 | -439.095967 | -439.095023 | -439.139845 | 33.482 | COCC1=CC=C(O)N1 | COCc1ccc(O)[nH]1 | false | CCCC1CCC(C)C1 | c1cc[nH]c1 | 127.143 | 33.1705 | 0.8667 | 2 | 2 |
48,609 | 2.71484 | 1.36611 | 1.06442 | 1.623 | 76.83 | -0.2322 | -0.0437 | 0.1885 | 1,125.7433 | 0.122906 | -400.631854 | -400.623758 | -400.622814 | -400.664987 | 30.243 | O=CC12CN(C1)C2C#C | C#CC1N2CC1(C=O)C2 | false | CCC1C2CC1(CC)C2 | C1C2CN1C2 | 121.139 | 32.691 | -0.4973 | 2 | 0 |
129,770 | 3.52878 | 1.63057 | 1.1249 | 4.5783 | 75.33 | -0.2051 | -0.0279 | 0.1772 | 1,014.027 | 0.115893 | -412.989317 | -412.982403 | -412.981459 | -413.020486 | 27.01 | NC1=C2CC=CN2N=N1 | Nc1nnn2c1CC=C2 | false | CC1CCC2CCCC12 | C1=Cn2nncc2C1 | 122.131 | 33.4684 | -0.1129 | 4 | 1 |
83,056 | 2.76746 | 1.53297 | 1.268 | 4.6515 | 69.89 | -0.2705 | -0.0146 | 0.256 | 1,008.6771 | 0.113268 | -416.814583 | -416.806907 | -416.805963 | -416.846847 | 28.444 | CC1C2OC=NC12C#N | CC1C2OC=NC12C#N | true | CCC12CCCC1C2C | C1=NC2CC2O1 | 122.127 | 30.873 | 0.32558 | 3 | 0 |
72,903 | 2.62136 | 1.79175 | 1.41042 | 1.7176 | 80.5 | -0.2534 | 0.0881 | 0.3415 | 1,013.2206 | 0.184107 | -387.081218 | -387.073563 | -387.072619 | -387.112821 | 31.547 | CC12CCC1C1OC1C2 | CC12CCC1C1OC1C2 | true | CC12CCC1C1CC1C2 | C1CC2C1CC1OC12 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
60,145 | 3.6303 | 0.89032 | 0.81764 | 1.9475 | 78.7 | -0.2325 | 0.0711 | 0.3037 | 1,480.9544 | 0.181464 | -424.177903 | -424.168668 | -424.167724 | -424.212464 | 34.79 | CC(O)CC1C2COC12 | CC(O)CC1C2COC21 | false | CC(C)CC1C2CCC21 | C1OC2CC12 | 128.171 | 33.0178 | 0.4021 | 2 | 1 |
132,692 | 3.22171 | 1.35338 | 0.95303 | 0.849 | 64.38 | -0.2203 | -0.0239 | 0.1963 | 1,102.1634 | 0.089724 | -497.913609 | -497.906447 | -497.905503 | -497.945088 | 27.801 | OC1=NC=C(O)C(F)=C1 | Oc1cc(F)c(O)cn1 | false | CC1CCC(C)C(C)C1 | c1ccncc1 | 129.09 | 27.5246 | 0.6319 | 3 | 2 |
126,288 | 5.8388 | 0.86326 | 0.79608 | 3.1638 | 81.8 | -0.254 | -0.0319 | 0.222 | 1,433.3075 | 0.123221 | -400.721831 | -400.713265 | -400.71232 | -400.755679 | 31.199 | CCC1=CC(=NO1)C#C | C#Cc1cc(CC)on1 | false | CCC1CCC(CC)C1 | c1cnoc1 | 121.139 | 33.816 | 1.2183 | 2 | 0 |
116,716 | 6.02071 | 0.67842 | 0.63794 | 2.807 | 86.81 | -0.233 | 0.0229 | 0.256 | 1,778.8334 | 0.170465 | -403.152753 | -403.14341 | -403.142466 | -403.18829 | 33.246 | COC=NC1CC=CC1 | COC=NC1CC=CC1 | true | CCCCC1CCCC1 | C1=CCCC1 | 125.171 | 37.663 | 1.3797 | 2 | 0 |
36,070 | 4.48541 | 1.19134 | 1.11312 | 4.6609 | 71.28 | -0.2298 | 0.0249 | 0.2546 | 1,075.3055 | 0.112791 | -379.553968 | -379.546927 | -379.545983 | -379.586047 | 26.782 | N#CCC12C3C4C1N4C23 | N#CCC12C3C4C1N4C32 | false | CCCC12C3C4C3C1C42 | C12C3C1N1C2C31 | 118.139 | 29.356 | -0.03512 | 2 | 0 |
46,402 | 3.88542 | 0.80997 | 0.71275 | 2.4412 | 79.25 | -0.2595 | 0.0205 | 0.2801 | 1,553.4117 | 0.146732 | -401.915173 | -401.906097 | -401.905152 | -401.949816 | 33.017 | N=C1OCC1CCC#C | C#CCCC1COC1=N | false | CCCCC1CCC1C | N=C1CCO1 | 123.155 | 35.2357 | 1.02347 | 2 | 1 |
89,704 | 3.14247 | 1.2406 | 1.0769 | 2.8384 | 82.93 | -0.2453 | -0.0239 | 0.2214 | 1,201.9829 | 0.18345 | -387.098286 | -387.089984 | -387.08904 | -387.131143 | 32.582 | CC1CC2(CC1C2)C=O | CC1CC2(C=O)CC1C2 | false | CCC12CC(C)C(C1)C2 | C1CC2CC1C2 | 124.183 | 35.002 | 1.6215 | 1 | 0 |
96,535 | 2.3916 | 1.52754 | 1.02913 | 2.6781 | 71.65 | -0.2539 | -0.0316 | 0.2222 | 1,161.5369 | 0.159897 | -460.183993 | -460.175669 | -460.174725 | -460.217027 | 32.027 | OC1CCCOCC1=O | O=C1COCCCC1O | false | CC1CCCCCC1C | O=C1CCCCOC1 | 130.143 | 31.0668 | -0.2732 | 3 | 1 |
31,858 | 4.90601 | 1.03844 | 0.8625 | 2.0848 | 81.67 | -0.1935 | -0.0133 | 0.1802 | 1,311.5769 | 0.137747 | -418.065917 | -418.057628 | -418.056683 | -418.098698 | 31.214 | COC1=NC=C(N)C=C1 | COc1ccc(N)cn1 | false | CCC1CCC(C)CC1 | c1ccncc1 | 124.143 | 35.2014 | 0.6724 | 3 | 1 |
41,747 | 3.53179 | 1.58691 | 1.45997 | 0.3894 | 77.65 | -0.2077 | 0.088 | 0.2957 | 977.9785 | 0.175294 | -403.116169 | -403.109537 | -403.108593 | -403.146763 | 28.15 | C1CC2C3OCCN2C13 | C1CN2C3CCC2C3O1 | false | C1CC2C3CCC2C3C1 | C1CN2C3CCC2C3O1 | 125.171 | 33.256 | 0.2318 | 2 | 0 |
107,028 | 2.97857 | 1.2397 | 1.04522 | 0.5127 | 71.1 | -0.2516 | 0.0552 | 0.3068 | 1,181.3698 | 0.158431 | -460.120693 | -460.111468 | -460.110524 | -460.154778 | 34.613 | OCC12CC1C(O)C2O | OCC12CC1C(O)C2O | true | CCC12CC1C(C)C2C | C1CC2CC12 | 130.143 | 29.6394 | -1.2796 | 3 | 3 |
31,853 | 5.17916 | 1.0591 | 0.88418 | 0.5599 | 73.21 | -0.2192 | -0.0445 | 0.1747 | 1,244.9853 | 0.11384 | -453.999454 | -453.991729 | -453.990785 | -454.03188 | 28.665 | COC1=CN=C(O)C=N1 | COc1cnc(O)cn1 | false | CCC1CCC(C)CC1 | c1cnccn1 | 126.115 | 30.2488 | 0.1908 | 4 | 1 |
32,074 | 2.75805 | 1.2754 | 0.88166 | 1.0971 | 82.34 | -0.2438 | -0.014 | 0.2298 | 1,299.7297 | 0.148287 | -402.011847 | -402.002956 | -402.002012 | -402.046648 | 31.904 | CC1=CC(CO)=NC=C1 | Cc1ccnc(CO)c1 | false | CCC1CCCC(C)C1 | c1ccncc1 | 123.155 | 34.8968 | 0.88232 | 2 | 1 |
38,645 | 2.729 | 2.22811 | 1.91585 | 1.2634 | 77.06 | -0.2237 | 0.0182 | 0.2419 | 833.0443 | 0.16476 | -385.890986 | -385.885277 | -385.884333 | -385.920559 | 26.129 | C1C2OC3CC2C=CC13 | C1=CC2CC3OC2CC13 | false | C1CC2CC3CC2CC13 | C1=CC2CC3OC2CC13 | 122.167 | 34.015 | 1.3498 | 1 | 0 |
60,476 | 5.88512 | 0.5169 | 0.49167 | 3.9433 | 84.86 | -0.272 | 0.0332 | 0.3053 | 2,230.0411 | 0.191806 | -404.367912 | -404.356864 | -404.35592 | -404.405393 | 38.301 | CC(C)COCCC#N | CC(C)COCCC#N | true | CCCCCCC(C)C | 127.187 | 35.887 | 1.57268 | 2 | 0 | |
5,730 | 4.08569 | 2.22778 | 1.48472 | 3.8229 | 65.35 | -0.1917 | 0.0233 | 0.215 | 801.4907 | 0.109253 | -378.702383 | -378.696072 | -378.695128 | -378.732869 | 24.132 | N=C1OC=C2CCN12 | N=c1occ2n1CC2 | false | CC1CCC2CCC12 | N=c1occ2n1CC2 | 110.116 | 26.2567 | 0.11667 | 3 | 1 |
38,586 | 3.62701 | 1.70473 | 1.52761 | 2.7191 | 74.98 | -0.2355 | 0.0721 | 0.3076 | 910.656 | 0.149964 | -401.836108 | -401.829819 | -401.828875 | -401.866328 | 27.164 | C1C2N1CC1C3CC21O3 | C1C2C3CC2(O3)C2CN12 | false | C1C2CC3C4CC3(C4)C12 | C1C2C3CC2(O3)C2CN12 | 123.155 | 31.072 | -0.1583 | 2 | 0 |
85,628 | 3.28588 | 1.0721 | 0.84824 | 4.4078 | 86.2 | -0.2218 | -0.0443 | 0.1775 | 1,361.773 | 0.159031 | -382.091353 | -382.082222 | -382.081278 | -382.125261 | 33.46 | CC1C=C(CN1C)C#N | CC1C=C(C#N)CN1C | false | CCC1CC(C)C(C)C1 | C1=CCNC1 | 122.171 | 35.788 | 0.77028 | 2 | 0 |
72,757 | 3.13755 | 1.45875 | 1.18565 | 4.596 | 79.69 | -0.2392 | -0.0274 | 0.2119 | 1,072.743 | 0.149038 | -401.975024 | -401.967345 | -401.966401 | -402.006786 | 30.756 | CC12CCC1=CC(=O)N2 | CC12CCC1=CC(=O)N2 | true | CC1CC2CCC2(C)C1 | O=C1C=C2CCC2N1 | 123.155 | 33.8647 | 0.5951 | 1 | 1 |
107,781 | 2.90962 | 1.6642 | 1.28905 | 2.4002 | 67.78 | -0.2442 | -0.0192 | 0.225 | 974.7113 | 0.124709 | -437.823892 | -437.816474 | -437.81553 | -437.855903 | 28.509 | OCC12CN3C(C13)C2=O | O=C1C2C3N2CC13CO | false | CCC12CC3C(C1C)C32 | O=C1C2CN3C1C23 | 125.127 | 28.8078 | -1.3858 | 3 | 1 |
115,070 | 3.02159 | 1.24796 | 0.97915 | 1.5848 | 83.33 | -0.2208 | 0.0264 | 0.2472 | 1,245.7521 | 0.184274 | -387.08775 | -387.07928 | -387.078336 | -387.120743 | 33.24 | OCC1CC=CC2CC12 | OCC1CC=CC2CC21 | false | CCC1CCCC2CC12 | C1=CC2CC2CC1 | 124.183 | 35.9298 | 1.1909 | 1 | 1 |
78,110 | 2.25638 | 1.62679 | 1.15742 | 2.8181 | 78.63 | -0.2303 | 0.0609 | 0.2912 | 1,147.6624 | 0.180776 | -424.205566 | -424.196263 | -424.195319 | -424.238565 | 36.981 | CC12CC(C)(O)C1C2O | CC1(O)CC2(C)C(O)C12 | false | CC1C2C(C)(C)CC12C | C1CC2CC12 | 128.171 | 32.8446 | 0.1381 | 2 | 2 |
124,388 | 3.1956 | 1.23759 | 0.95524 | 2.6061 | 79.66 | -0.2345 | 0.0244 | 0.2589 | 1,217.2356 | 0.136695 | -380.861444 | -380.852887 | -380.851943 | -380.895547 | 31.718 | CC(C#C)C1=CC=NN1 | C#CC(C)c1ccn[nH]1 | false | CCC(C)C1CCCC1 | c1cn[nH]c1 | 120.155 | 35.8357 | 1.1464 | 1 | 1 |
71,201 | 2.75759 | 1.99341 | 1.45941 | 1.5384 | 79.28 | -0.2163 | 0.023 | 0.2394 | 949.5903 | 0.160449 | -385.870721 | -385.863534 | -385.86259 | -385.901691 | 30.08 | CC12CC=CC3C(O1)C23 | CC12CC=CC3C(O1)C32 | false | CC12CCCC3C(C1)C32 | C1=CC2C3OC(C1)C23 | 122.167 | 34.015 | 1.3498 | 1 | 0 |
115,636 | 2.44333 | 1.15144 | 0.98217 | 2.1999 | 79.02 | -0.2505 | 0.0708 | 0.3214 | 1,306.7427 | 0.181443 | -424.187015 | -424.177454 | -424.17651 | -424.221692 | 35.9 | OCC1CCC11CC1O | OCC1CCC12CC2O | false | CCC1CCC12CC2C | C1CC2(C1)CC2 | 128.171 | 32.8666 | 0.1397 | 2 | 2 |
3,408 | 4.0634 | 2.80079 | 2.2985 | 1.6839 | 56.11 | -0.2333 | 0.0703 | 0.3036 | 641.845 | 0.124948 | -345.604177 | -345.597757 | -345.596813 | -345.634059 | 24.821 | CC1OC2C(O)C12 | CC1OC2C(O)C12 | true | CC1CC2C(C)C12 | C1OC2CC12 | 100.117 | 23.8318 | -0.2356 | 2 | 1 |
9,295 | 3.8806 | 0.98483 | 0.85785 | 3.7552 | 63.4 | -0.2631 | 0.0167 | 0.2798 | 1,317.4801 | 0.140392 | -438.116638 | -438.107393 | -438.106449 | -438.151891 | 31.963 | OCC(O)COC=N | N=COCC(O)CO | false | CCCCC(C)CC | 119.12 | 27.8283 | -1.03673 | 4 | 3 | |
46,893 | 2.91385 | 1.63277 | 1.28812 | 6.036 | 71.63 | -0.2529 | -0.0412 | 0.2117 | 984.1027 | 0.126576 | -437.887815 | -437.880728 | -437.879784 | -437.919444 | 27.68 | O=C1OCC2NC2C=C1 | O=C1C=CC2NC2CO1 | false | CC1CCC2CC2CC1 | O=C1C=CC2NC2CO1 | 125.127 | 30.8107 | -0.5602 | 3 | 1 |
36,890 | 3.81832 | 1.0112 | 0.96275 | 2.3116 | 82.67 | -0.2379 | 0.0654 | 0.3032 | 1,321.9992 | 0.184018 | -383.18669 | -383.17844 | -383.177496 | -383.220273 | 31.908 | C(C1CN1)N1C2CCC12 | C1NC1CN1C2CCC21 | false | C1CC1CC1C2CCC21 | C1NC1CN1C2CCC21 | 124.187 | 35.3067 | -0.1952 | 2 | 1 |
109,758 | 2.66621 | 1.18832 | 1.14534 | 6.4896 | 68.3 | -0.2505 | 0.0169 | 0.2673 | 1,162.5229 | 0.14924 | -476.236249 | -476.227809 | -476.226865 | -476.26949 | 32.114 | [NH3+]CC1C(O)C1C([O-])=O | [NH3+]CC1C(O)C1C(=O)[O-] | false | CCC1C(C)C1C(C)C | C1CC1 | 131.131 | 25.7489 | -3.4149 | 3 | 2 |
10,572 | 2.59785 | 1.95853 | 1.31536 | 3.2046 | 69.72 | -0.269 | -0.0095 | 0.2595 | 936.3432 | 0.105423 | -341.534879 | -341.526726 | -341.525782 | -341.567232 | 29.547 | CC1NC1(C#C)C#N | C#CC1(C#N)NC1C | false | CCC1(CC)CC1C | C1CN1 | 106.128 | 29.7747 | -0.12632 | 2 | 1 |
16,566 | 2.71685 | 2.40681 | 1.96972 | 0.0177 | 79.56 | -0.2861 | 0.0753 | 0.3614 | 846.0212 | 0.205785 | -313.109072 | -313.102462 | -313.101518 | -313.139291 | 28.268 | C1CC2CC1CCC2 | C1CC2CCC(C1)C2 | false | C1CC2CCC(C1)C2 | C1CC2CCC(C1)C2 | 110.2 | 34.682 | 2.5866 | 0 | 0 |
122,690 | 3.71602 | 0.82542 | 0.76065 | 1.3472 | 75.49 | -0.2483 | 0.0738 | 0.3221 | 1,551.0998 | 0.182624 | -461.350432 | -461.34096 | -461.340016 | -461.386538 | 33.854 | OCCOC1CCOC1 | OCCOC1CCOC1 | true | CCCCC1CCCC1 | C1CCOC1 | 132.159 | 32.2618 | -0.2158 | 3 | 1 |
129,007 | 4.05394 | 1.85427 | 1.27231 | 5.0586 | 69.76 | -0.2635 | -0.0897 | 0.1738 | 870.1678 | 0.083174 | -427.878668 | -427.873174 | -427.87223 | -427.908515 | 21.628 | [N-]1[NH+]=CN=C2N=CN=C12 | c1nc2nc[nH+][n-]c-2n1 | false | C1CCC2CCCC2C1 | c1nc2nc[nH+][n-]c-2n1 | 121.103 | 26.3247 | -1.2523 | 3 | 0 |
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