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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
94,558 | 2.42541 | 1.39263 | 1.13314 | 1.7222 | 84.68 | -0.24 | 0.0835 | 0.3235 | 1,213.9207 | 0.205088 | -388.263248 | -388.253741 | -388.252797 | -388.297531 | 36.418 | CC1OCC1C1(C)CC1 | CC1OCC1C1(C)CC1 | true | CC1CCC1C1(C)CC1 | C1CC1C1COC1 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
80,806 | 1.96294 | 1.62141 | 1.1927 | 1.1957 | 86.71 | -0.2349 | 0.0377 | 0.2726 | 1,166.0027 | 0.169718 | -365.904828 | -365.895689 | -365.894745 | -365.938349 | 35.105 | CC1N2CC1(C#C)C2C | C#CC12CN(C1C)C2C | false | CCC12CC(C1C)C2C | C1C2CN1C2 | 121.183 | 36.896 | 0.7122 | 1 | 0 |
25,401 | 2.72937 | 1.57212 | 0.99754 | 5.8609 | 75.11 | -0.2348 | -0.0808 | 0.1541 | 1,090.0467 | 0.103373 | -432.916973 | -432.909634 | -432.90869 | -432.949096 | 27.116 | N=C1NC=NC=C1C=O | N=c1[nH]cncc1C=O | false | CCC1CCCCC1C | N=c1ccnc[nH]1 | 123.115 | 29.8299 | -0.29833 | 3 | 2 |
129,307 | 2.60706 | 1.92287 | 1.20563 | 1.9316 | 65.61 | -0.278 | -0.1227 | 0.1553 | 938.9477 | 0.076777 | -468.751003 | -468.743767 | -468.742822 | -468.783437 | 26.165 | N=C1ON=CN=CC1=O | N=c1oncncc1=O | false | CC1CCCCCC1C | N=c1oncncc1=O | 125.087 | 26.4227 | -1.09073 | 5 | 1 |
93,474 | 2.95746 | 1.41579 | 0.99491 | 1.8151 | 67.24 | -0.2824 | -0.0278 | 0.2546 | 1,129.2233 | 0.124933 | -475.074203 | -475.066278 | -475.065334 | -475.107102 | 29.854 | OC1CCC(=N)OC1=O | N=C1CCC(O)C(=O)O1 | false | CC1CCC(C)C(C)C1 | N=C1CCCC(=O)O1 | 129.115 | 29.0595 | -0.33843 | 4 | 2 |
96,444 | 2.02579 | 1.80737 | 1.21218 | 1.3158 | 84.4 | -0.2399 | 0.0759 | 0.3157 | 1,139.1459 | 0.208424 | -388.280776 | -388.272431 | -388.271487 | -388.313076 | 34.02 | CC1CCOCC2CC12 | CC1CCOCC2CC12 | true | CC1CCCCC2CC12 | C1COCC2CC2C1 | 126.199 | 36.197 | 1.6789 | 1 | 0 |
10,936 | 4.24384 | 1.56531 | 1.38452 | 4.2681 | 65.74 | -0.2609 | 0.0029 | 0.2637 | 915.1306 | 0.118127 | -362.633974 | -362.626637 | -362.625693 | -362.665522 | 27.317 | CC12CC1C(O2)C#N | CC12CC1C(C#N)O2 | false | CCC1CC2(C)CC12 | C1OC2CC12 | 109.128 | 26.998 | 0.68738 | 2 | 0 |
94,644 | 3.58522 | 0.80363 | 0.71097 | 3.0355 | 78.07 | -0.2477 | 0.0525 | 0.3003 | 1,587.3293 | 0.156813 | -422.967009 | -422.95719 | -422.956246 | -423.002743 | 35.095 | OC1COC1CCC#C | C#CCCC1OCC1O | false | CCCCC1CCC1C | C1COC1 | 126.155 | 33.8138 | 0.1595 | 2 | 1 |
5,004 | 3.451 | 2.37465 | 1.40812 | 3.7982 | 65.96 | -0.2019 | -0.0387 | 0.1632 | 810.1664 | 0.097349 | -398.661372 | -398.654875 | -398.65393 | -398.691758 | 25.304 | NC1=CC=COC1=O | Nc1cccoc1=O | false | CC1CCCCC1C | O=c1cccco1 | 111.1 | 29.3904 | 0.222 | 3 | 1 |
77,207 | 3.40606 | 1.0514 | 0.90862 | 1.2891 | 82.02 | -0.2469 | 0.0323 | 0.2792 | 1,287.0753 | 0.133078 | -384.605585 | -384.596284 | -384.59534 | -384.639616 | 34.856 | OC1C(CC1C#C)C#C | C#CC1CC(C#C)C1O | false | CCC1CC(CC)C1C | C1CCC1 | 120.151 | 35.2698 | 0.2498 | 1 | 1 |
73,417 | 2.71073 | 2.31837 | 1.63626 | 1.6791 | 73.14 | -0.2331 | 0.0746 | 0.3077 | 866.3828 | 0.149488 | -401.891245 | -401.884619 | -401.883675 | -401.921781 | 27.681 | CC12OCC3C1C1C2N31 | CC12OCC3C1C1C2N31 | true | CC12CCC3C4C(C31)C42 | C1OC2C3C1N1C2C31 | 123.155 | 31.05 | -0.1599 | 2 | 0 |
55,418 | 2.71599 | 1.54038 | 1.00748 | 2.791 | 71.43 | -0.2512 | -0.0025 | 0.2487 | 1,138.011 | 0.136819 | -455.203427 | -455.194917 | -455.193973 | -455.237096 | 30.652 | CC(=O)N1CCOC1=N | CC(=O)N1CCOC1=N | true | CC(C)C1CCCC1C | N=C1NCCO1 | 128.131 | 31.0657 | -0.20013 | 3 | 1 |
109,920 | 2.37196 | 1.48005 | 1.13949 | 3.5881 | 71.86 | -0.2471 | -0.0085 | 0.2386 | 1,120.9943 | 0.159801 | -460.156164 | -460.147224 | -460.14628 | -460.190058 | 34.036 | OCC1C(O)C=CC1O | OCC1C(O)C=CC1O | true | CCC1C(C)CCC1C | C1=CCCC1 | 130.143 | 31.7294 | -1.1135 | 3 | 3 |
107,732 | 3.86711 | 1.20294 | 1.11909 | 2.1173 | 75.42 | -0.238 | 0.0742 | 0.3123 | 1,149.7483 | 0.157855 | -422.958171 | -422.949695 | -422.948751 | -422.991008 | 32.824 | COC12CC3(O)CC1C23 | COC12CC3(O)CC1C32 | false | CCC12CC3(C)CC1C32 | C1C2CC3C1C23 | 126.155 | 30.9038 | 0.1561 | 2 | 1 |
79,279 | 2.9456 | 1.64068 | 1.47622 | 2.4249 | 74.2 | -0.2135 | -0.0116 | 0.202 | 963.2925 | 0.150524 | -401.960256 | -401.953224 | -401.952279 | -401.991479 | 28.581 | CC1C2C3NC1C(=O)C23 | CC1C2NC3C(C2=O)C13 | false | CC1C2CC3C1C3C2C | O=C1C2CC3C(N2)C13 | 123.155 | 31.8627 | -0.2084 | 2 | 1 |
30,100 | 3.65129 | 1.1841 | 1.16863 | 2.5407 | 79.02 | -0.2012 | 0.0386 | 0.2398 | 1,141.6184 | 0.149606 | -398.143761 | -398.135717 | -398.134773 | -398.176857 | 30.565 | CC1CN1C1=NC=CN1 | CC1CN1c1ncc[nH]1 | false | CC1CC1C1CCCC1 | c1c[nH]c(N2CC2)n1 | 123.159 | 35.3957 | 0.6182 | 2 | 1 |
101,778 | 4.12071 | 0.65468 | 0.64696 | 3.4425 | 87.67 | -0.2402 | 0.0381 | 0.2783 | 1,896.8646 | 0.215055 | -405.599833 | -405.58807 | -405.587126 | -405.63892 | 41.015 | CCC(C)CNC(C)=O | CCC(C)CNC(C)=O | true | CCC(C)CCC(C)C | 129.203 | 38.1387 | 1.1686 | 1 | 1 | |
33,058 | 6.53738 | 0.78469 | 0.70684 | 5.8632 | 67.92 | -0.2136 | 0.0285 | 0.2421 | 1,532.0674 | 0.123596 | -475.059314 | -475.050469 | -475.049524 | -475.094015 | 30.729 | COCC1=COC(=O)N1 | COCc1coc(=O)[nH]1 | false | CCCC1CCC(C)C1 | O=c1[nH]cco1 | 129.115 | 30.0417 | 0.1143 | 3 | 1 |
36,746 | 9.50878 | 0.51719 | 0.51094 | 2.6738 | 87.5 | -0.2331 | 0.0141 | 0.2472 | 2,130.1842 | 0.144435 | -401.88397 | -401.874196 | -401.873252 | -401.921488 | 34.266 | C#CCOC=NC1CC1 | C#CCOC=NC1CC1 | true | CCCCCCC1CC1 | C1CC1 | 123.155 | 36.299 | 0.8269 | 2 | 0 |
4,210 | 5.86549 | 2.64196 | 1.82151 | 1.9081 | 54.15 | -0.259 | -0.0328 | 0.2262 | 619.2353 | 0.080595 | -347.456674 | -347.451683 | -347.450738 | -347.48542 | 18.976 | FC1=CN=CC=C1 | Fc1cccnc1 | false | CC1CCCCC1 | c1ccncc1 | 97.092 | 24.195 | 1.2207 | 1 | 0 |
7,170 | 6.30293 | 0.83489 | 0.77725 | 4.668 | 73.17 | -0.2675 | 0.0342 | 0.3017 | 1,455.1385 | 0.163533 | -365.074333 | -365.064627 | -365.063683 | -365.109364 | 33.35 | COCC(C)CC#N | COCC(C)CC#N | true | CCCC(C)CCC | 113.16 | 31.27 | 1.18258 | 2 | 0 | |
133,343 | 3.25602 | 1.40554 | 0.98221 | 5.9788 | 62.25 | -0.2477 | -0.0561 | 0.1915 | 1,067.5341 | 0.076571 | -513.902438 | -513.894996 | -513.894052 | -513.934382 | 27.869 | NC1=CC(=O)C(F)=NO1 | Nc1cc(=O)c(F)no1 | false | CC1CCC(C)C(C)C1 | O=c1cconc1 | 130.078 | 27.1434 | -0.2439 | 4 | 1 |
94,493 | 3.98039 | 0.77715 | 0.69858 | 4.1403 | 83.95 | -0.2702 | -0.0479 | 0.2223 | 1,558.0732 | 0.123588 | -400.719773 | -400.710858 | -400.709914 | -400.754734 | 31.18 | CC1OCC1C#CC#N | CC1OCC1C#CC#N | true | CCCCC1CCC1C | C1COC1 | 121.139 | 32.293 | 0.54828 | 2 | 0 |
94,870 | 2.86767 | 1.77935 | 1.39615 | 1.344 | 71.44 | -0.2362 | 0.0367 | 0.2729 | 954.7989 | 0.149472 | -438.965588 | -438.958476 | -438.957531 | -438.997033 | 28.927 | OC1COC23CN(C2)C13 | OC1COC23CN(C2)C13 | true | CC1CCC23CC(C2)C13 | C1CC2N3CC2(C3)O1 | 127.143 | 30.0508 | -1.1859 | 3 | 1 |
126,295 | 3.37165 | 1.13719 | 0.90828 | 5.8904 | 74.9 | -0.2657 | -0.0815 | 0.1842 | 1,266.5471 | 0.123907 | -437.900406 | -437.89225 | -437.891306 | -437.933794 | 29.783 | CCC1=CC(=O)ON=C1 | CCc1cnoc(=O)c1 | false | CCC1CCCC(C)C1 | O=c1cccno1 | 125.127 | 32.151 | 0.5972 | 3 | 0 |
3,936 | 6.41034 | 2.89346 | 1.9936 | 4.2366 | 46.93 | -0.2669 | -0.0921 | 0.1749 | 562.4829 | 0.055581 | -371.504707 | -371.499605 | -371.498661 | -371.533604 | 18.347 | OC1=CN=NN=N1 | Oc1cnnnn1 | false | CC1CCCCC1 | c1cnnnn1 | 98.065 | 19.2868 | -1.0278 | 5 | 1 |
20,471 | 6.37307 | 1.38805 | 1.22636 | 2.8055 | 59.42 | -0.2577 | -0.0182 | 0.2395 | 928.0532 | 0.096413 | -398.561931 | -398.55557 | -398.554626 | -398.59316 | 22.935 | C1OC1C1=CON=C1 | c1nocc1C1CO1 | false | C1CCC(C2CC2)C1 | c1nocc1C1CO1 | 111.1 | 25.196 | 0.7459 | 3 | 0 |
122,660 | 5.13857 | 0.61687 | 0.57282 | 1.364 | 88.53 | -0.2345 | 0.0284 | 0.263 | 1,963.088 | 0.2062 | -388.3012 | -388.291334 | -388.29039 | -388.337021 | 36.048 | OCCCC1CCC=C1 | OCCCC1C=CCC1 | false | CCCCC1CCCC1 | C1=CCCC1 | 126.199 | 38.1838 | 1.7251 | 1 | 1 |
116,041 | 2.50045 | 1.44789 | 1.04871 | 1.423 | 80.99 | -0.2447 | 0.0218 | 0.2665 | 1,215.9967 | 0.182292 | -424.230144 | -424.220937 | -424.219992 | -424.26396 | 34.389 | COC1OCC=CC1C | COC1OCC=CC1C | true | CCC1CCCCC1C | C1=CCOCC1 | 128.171 | 35.053 | 1.1814 | 2 | 0 |
28,341 | 3.2291 | 1.39688 | 0.98182 | 3.6924 | 80.17 | -0.1955 | -0.035 | 0.1605 | 1,162.0434 | 0.124843 | -437.960474 | -437.952318 | -437.951374 | -437.992913 | 31.212 | CC1=CC=C(N)C(=O)O1 | Cc1ccc(N)c(=O)o1 | false | CC1CCC(C)C(C)C1 | O=c1cccco1 | 125.127 | 34.1274 | 0.53042 | 3 | 1 |
50,791 | 7.55588 | 0.61422 | 0.56804 | 5.2819 | 89.85 | -0.2551 | -0.0728 | 0.1823 | 1,809.9393 | 0.087313 | -415.570471 | -415.561278 | -415.560333 | -415.605492 | 31.6 | N=CNC(=O)C#CC#C | C#CC#CC(=O)NC=N | false | CCCCC(C)CCC | 120.111 | 33.5354 | -0.65373 | 2 | 2 | |
47,556 | 2.43714 | 1.57529 | 1.08518 | 2.3722 | 78.56 | -0.236 | -0.0117 | 0.2243 | 1,138.3756 | 0.173711 | -403.157288 | -403.149401 | -403.148457 | -403.189746 | 31.179 | O=C1CCCC2NC2C1 | O=C1CCCC2NC2C1 | true | CC1CCCC2CC2C1 | O=C1CCCC2NC2C1 | 125.171 | 34.1867 | 0.4699 | 2 | 1 |
19,661 | 4.5535 | 2.0818 | 1.87745 | 1.159 | 66.87 | -0.2146 | 0.0754 | 0.2899 | 765.7186 | 0.14409 | -363.79162 | -363.785572 | -363.784628 | -363.821392 | 25.046 | CN1C2CC3OC2C13 | CN1C2CC3OC2C31 | false | CC1C2CC3CC2C31 | C1C2NC3C1OC23 | 111.144 | 28.617 | -0.1599 | 2 | 0 |
67,832 | 2.50759 | 2.06929 | 1.58297 | 1.8227 | 80.37 | -0.2266 | 0.0165 | 0.2431 | 931.1121 | 0.159469 | -385.811076 | -385.803786 | -385.802841 | -385.842159 | 30.438 | CC12C=CCC11CC2O1 | CC12C=CCC13CC2O3 | false | CC12CCCC13CC2C3 | C1=CC2C3CC2(C1)O3 | 122.167 | 34.085 | 1.4939 | 1 | 0 |
59,318 | 2.79233 | 1.15481 | 0.88999 | 4.0492 | 76.09 | -0.2433 | 0.0345 | 0.2778 | 1,325.3965 | 0.169081 | -440.311954 | -440.301911 | -440.300967 | -440.346971 | 36.614 | CC(O)C1NC(=O)C1C | CC(O)C1NC(=O)C1C | true | CC(C)C1CC(C)C1C | O=C1CCN1 | 129.159 | 32.7755 | -0.4983 | 2 | 2 |
67,678 | 2.71835 | 1.88662 | 1.37858 | 2.97 | 65.17 | -0.2322 | -0.0062 | 0.226 | 916.1329 | 0.113012 | -457.7445 | -457.737459 | -457.736515 | -457.775856 | 27.549 | OC12C3COC(C13)C2=O | O=C1C2OCC3C2C13O | false | CC1C2CCC3C2C13C | O=C1C2OCC3C1C23 | 126.111 | 26.6768 | -1.055 | 3 | 1 |
65,719 | 3.50541 | 1.18337 | 1.12419 | 3.3636 | 71.89 | -0.2537 | 0.0212 | 0.275 | 1,131.9444 | 0.146277 | -439.068596 | -439.059966 | -439.059022 | -439.101873 | 32.401 | CC1(CC2OC12)NC=O | CC1(NC=O)CC2OC21 | false | CCCC1(C)CC2CC21 | C1CC2OC12 | 127.143 | 30.8827 | -0.3378 | 2 | 1 |
96,949 | 4.27408 | 1.36752 | 1.22224 | 2.9862 | 71.19 | -0.2334 | 0.0055 | 0.2389 | 1,032.7519 | 0.124877 | -437.835344 | -437.828191 | -437.827247 | -437.867364 | 27.315 | CN=C1OC2C3OC1C23 | CN=C1OC2C3OC1C23 | true | CCC1CC2C3CC1C23 | N=C1OC2C3OC1C23 | 125.127 | 30.383 | -0.1893 | 3 | 0 |
59,221 | 2.40509 | 1.47936 | 1.02273 | 2.073 | 79.5 | -0.2412 | -0.0231 | 0.2181 | 1,209.181 | 0.169796 | -403.126354 | -403.117317 | -403.116373 | -403.160144 | 33.978 | CC(C)C1N2CC2C1=O | CC(C)C1C(=O)C2CN21 | false | CC(C)C1C(C)C2CC21 | O=C1CN2CC12 | 125.171 | 34.127 | 0.2779 | 2 | 0 |
131,020 | 6.84989 | 0.94274 | 0.82869 | 0.9738 | 68.7 | -0.3095 | -0.1011 | 0.2084 | 1,235.3266 | 0.06717 | -447.749157 | -447.742135 | -447.741191 | -447.781189 | 24.428 | O=CN1N=CC(=N1)C#N | N#Cc1cnn(C=O)n1 | false | CCC1CCC(CC)C1 | c1cn[nH]n1 | 122.087 | 26.8855 | -0.81192 | 5 | 0 |
74,341 | 4.41515 | 0.99352 | 0.86371 | 2.272 | 70.05 | -0.2275 | 0.0515 | 0.279 | 1,309.0685 | 0.137206 | -455.141104 | -455.132815 | -455.13187 | -455.17516 | 30.309 | NC1=NC(CO1)C1CO1 | NC1=NC(C2CO2)CO1 | false | CC1CCC(C2CC2)C1 | C1=NC(C2CO2)CO1 | 128.131 | 31.1024 | -0.9013 | 4 | 1 |
43,858 | 3.90944 | 1.05112 | 0.92932 | 3.3563 | 72.98 | -0.2722 | 0.0081 | 0.2803 | 1,225.3107 | 0.112342 | -416.803194 | -416.795359 | -416.794414 | -416.835992 | 29.261 | N=C1CC2(CC2C#N)O1 | N#CC1CC12CC(=N)O2 | false | CCC1CC12CC(C)C2 | N=C1CC2(CC2)O1 | 122.127 | 29.8797 | 0.66625 | 3 | 1 |
33,513 | 2.72008 | 1.19716 | 0.92204 | 2.7387 | 68.88 | -0.2779 | -0.0052 | 0.2727 | 1,238.9485 | 0.122664 | -437.843668 | -437.835078 | -437.834134 | -437.877974 | 30.544 | N#CC1(CC2CO2)CO1 | N#CC1(CC2CO2)CO1 | true | CCC1(CC2CC2)CC1 | C1OC1CC1CO1 | 125.127 | 28.653 | 0.06788 | 3 | 0 |
112,894 | 2.29595 | 1.48127 | 1.13914 | 1.33 | 75.53 | -0.2062 | -0.0303 | 0.1759 | 1,167.244 | 0.169831 | -440.278971 | -440.26956 | -440.268616 | -440.313531 | 34.179 | COC1CN(C)CC1=O | COC1CN(C)CC1=O | true | CCC1CC(C)CC1C | O=C1CCNC1 | 129.159 | 33.301 | -0.4841 | 3 | 0 |
14,305 | 2.88476 | 1.93818 | 1.71653 | 1.4825 | 73.8 | -0.2532 | 0.0703 | 0.3235 | 893.9957 | 0.178524 | -349.003652 | -348.995773 | -348.994829 | -349.035596 | 30.725 | CC1C2CC(O)CC12 | CC1C2CC(O)CC12 | true | CC1CC2C(C)C2C1 | C1CC2CC2C1 | 112.172 | 31.3848 | 1.0232 | 1 | 1 |
39,252 | 2.9238 | 2.01467 | 1.44768 | 1.2189 | 68.33 | -0.2414 | 0.01 | 0.2515 | 890.1394 | 0.127139 | -437.88972 | -437.883218 | -437.882274 | -437.9206 | 25.845 | C1C2COC3OC=NC123 | C1=NC23CC2COC3O1 | false | C1CC2CCC3CC23C1 | C1=NC23CC2COC3O1 | 125.127 | 30.155 | 0.1599 | 3 | 0 |
91,370 | 3.21955 | 1.15079 | 0.96525 | 2.1194 | 85.75 | -0.231 | 0.015 | 0.2461 | 1,292.9125 | 0.183121 | -387.077775 | -387.069193 | -387.068249 | -387.110874 | 33.764 | CC1CC2CC(O)C=C12 | CC1CC2CC(O)C=C12 | true | CC1CC2CC(C)C2C1 | C1=C2CCC2CC1 | 124.183 | 35.9778 | 1.3334 | 1 | 1 |
84,176 | 3.47614 | 1.26931 | 1.0397 | 3.6219 | 75.16 | -0.254 | -0.0746 | 0.1794 | 1,154.452 | 0.136214 | -417.998875 | -417.990861 | -417.989917 | -418.031629 | 29.792 | CC1N=C(C=O)N2CC12 | CC1N=C(C=O)N2CC12 | true | CCC1CC(C)C2CC12 | C1=NCC2CN12 | 124.143 | 33.455 | -0.3299 | 3 | 0 |
73,278 | 2.44626 | 1.65533 | 1.31325 | 2.5457 | 77.45 | -0.2357 | 0.077 | 0.3127 | 1,072.6582 | 0.183935 | -424.217147 | -424.208919 | -424.207975 | -424.249974 | 32.173 | CC12COCCC1CO2 | CC12COCCC1CO2 | true | CC12CCCCC1CC2 | C1CC2COC2CO1 | 128.171 | 33.283 | 0.8118 | 2 | 0 |
47,544 | 2.62733 | 1.50082 | 1.04239 | 3.8745 | 79.14 | -0.2333 | 0.0333 | 0.2666 | 1,161.948 | 0.174387 | -403.179073 | -403.171116 | -403.170171 | -403.211704 | 31.302 | O=C1CC2CC2CCN1 | O=C1CC2CC2CCN1 | true | CC1CCCC2CC2C1 | O=C1CC2CC2CCN1 | 125.171 | 33.8407 | 0.5325 | 1 | 1 |
28,611 | 5.15341 | 1.01905 | 0.89228 | 2.2104 | 72.49 | -0.1854 | 0.053 | 0.2384 | 1,261.5978 | 0.126159 | -434.07119 | -434.063393 | -434.062449 | -434.103864 | 29.581 | OC1=NC=C(N1)N1CC1 | Oc1ncc(N2CC2)[nH]1 | false | CC1CCC(C2CC2)C1 | c1ncc(N2CC2)[nH]1 | 125.131 | 32.4655 | -0.0647 | 3 | 2 |
78,860 | 2.81096 | 1.79666 | 1.37918 | 2.602 | 78.53 | -0.2313 | 0.0741 | 0.3054 | 987.1219 | 0.160556 | -381.971678 | -381.964308 | -381.963364 | -382.003048 | 30.109 | CC1C2C3C(N13)C21CN1 | CC1C2C3C(N13)C21CN1 | true | CC1C2C3C1C1(CC1)C23 | C1C2C3C(N13)C21CN1 | 122.171 | 33.1007 | -0.5869 | 2 | 1 |
79,690 | 2.6592 | 1.78146 | 1.37603 | 3.5849 | 75.42 | -0.2295 | -0.0049 | 0.2246 | 981.1198 | 0.148904 | -401.893739 | -401.886368 | -401.885424 | -401.925326 | 29.496 | CC1C2C3CN3C1C2=O | CC1C2C(=O)C1N1CC21 | false | CC1C2C(C)C1C1CC12 | O=C1C2CC1N1CC21 | 123.155 | 31.943 | -0.1122 | 2 | 0 |
41,649 | 3.08192 | 2.00848 | 1.63761 | 1.4567 | 76.48 | -0.2369 | 0.0962 | 0.3331 | 880.6248 | 0.163458 | -385.850446 | -385.844342 | -385.843397 | -385.880493 | 26.72 | C1CC2C3C4C3C2C4O1 | C1CC2C3C(O1)C1C2C31 | false | C1CC2C3C(C1)C1C2C31 | C1CC2C3C(O1)C1C2C31 | 122.167 | 31.807 | 0.8971 | 1 | 0 |
126,027 | 3.11399 | 1.61592 | 1.11806 | 5.9896 | 70.47 | -0.2161 | -0.0059 | 0.2102 | 1,046.596 | 0.126924 | -434.050217 | -434.04287 | -434.041926 | -434.082374 | 27.612 | CC1COC2=C1NN=N2 | CC1COc2nn[nH]c21 | false | CC1CCC2CCCC12 | C1Cc2[nH]nnc2O1 | 125.131 | 30.2927 | 0.3006 | 3 | 1 |
11,452 | 3.98429 | 1.44235 | 1.13475 | 2.3322 | 65.83 | -0.2457 | 0.018 | 0.2637 | 1,050.7303 | 0.142787 | -401.022248 | -401.014173 | -401.013229 | -401.055229 | 28.928 | CC1=NC(CO)CO1 | CC1=NC(CO)CO1 | true | CCC1CCC(C)C1 | C1=NCCO1 | 115.132 | 29.9348 | -0.2041 | 3 | 1 |
118,560 | 1.93508 | 1.19005 | 0.86324 | 2.8282 | 73.37 | -0.2476 | 0.0317 | 0.2793 | 1,404.259 | 0.169955 | -477.43395 | -477.423678 | -477.422734 | -477.470217 | 35.835 | COCC(CO)NC=O | COCC(CO)NC=O | true | CCCC(CC)CCC | 133.147 | 31.9495 | -1.2603 | 3 | 2 | |
2,087 | 4.72713 | 2.35609 | 1.67837 | 1.2361 | 66.67 | -0.2346 | 0.0278 | 0.2624 | 771.7952 | 0.149475 | -309.731402 | -309.724564 | -309.72362 | -309.761891 | 25.817 | CC1=CCCOC1 | CC1=CCCOC1 | true | CC1CCCCC1 | C1=CCOCC1 | 98.145 | 29.193 | 1.353 | 1 | 0 |
85,403 | 1.85666 | 1.6708 | 0.91414 | 3.2684 | 83.53 | -0.2124 | 0.0014 | 0.2138 | 1,300.034 | 0.171391 | -403.217456 | -403.208415 | -403.207471 | -403.251012 | 34.43 | CC1CC(=O)NC(C)=C1 | CC1=CC(C)CC(=O)N1 | false | CC1CC(C)CC(C)C1 | O=C1CCC=CN1 | 125.171 | 35.6807 | 1.0462 | 1 | 1 |
20,311 | 5.98925 | 1.38883 | 1.13522 | 2.5495 | 68.13 | -0.2351 | 0.026 | 0.2612 | 985.6551 | 0.10846 | -341.572035 | -341.564836 | -341.563892 | -341.604843 | 26.227 | C#CCC1=CC=NN1 | C#CCc1ccn[nH]1 | false | CCCC1CCCC1 | c1cn[nH]c1 | 106.128 | 31.1247 | 0.5854 | 1 | 1 |
58,803 | 3.42186 | 1.0166 | 0.91637 | 0.3405 | 92.98 | -0.2415 | 0.084 | 0.3256 | 1,445.9101 | 0.228117 | -352.342541 | -352.3325 | -352.331555 | -352.377039 | 38.916 | CC(C)C12CC1C(C)C2 | CC1CC2(C(C)C)CC12 | false | CC1CC2(C(C)C)CC12 | C1CC2CC12 | 124.227 | 39.159 | 2.6885 | 0 | 0 |
10,463 | 2.89163 | 1.76166 | 1.37663 | 3.3367 | 68.5 | -0.25 | 0.0176 | 0.2676 | 932.4952 | 0.117226 | -362.634424 | -362.626286 | -362.625342 | -362.667352 | 29.754 | O=CNC1(CC1)C#C | C#CC1(NC=O)CC1 | false | CCCC1(CC)CC1 | C1CC1 | 109.128 | 29.9977 | -0.1018 | 1 | 1 |
98,588 | 2.99262 | 1.03431 | 0.99815 | 3.4416 | 73.96 | -0.2384 | -0.0318 | 0.2066 | 1,311.3316 | 0.156718 | -460.166603 | -460.157011 | -460.156067 | -460.201587 | 35.386 | CCC(=O)C1C(O)C1O | CCC(=O)C1C(O)C1O | true | CCC(C)C1C(C)C1C | C1CC1 | 130.143 | 30.8016 | -0.6829 | 3 | 2 |
78,735 | 4.77351 | 1.11866 | 1.03326 | 3.0392 | 78.36 | -0.2361 | -0.0251 | 0.211 | 1,180.9758 | 0.147368 | -401.885081 | -401.877243 | -401.876298 | -401.91737 | 30.174 | CC1C2C3N1CC23C=O | CC1C2C3N1CC23C=O | true | CCC12CC3C(C)C1C32 | C1C2C3CN1C23 | 123.155 | 31.943 | -0.1122 | 2 | 0 |
105,811 | 2.56324 | 1.45848 | 1.25738 | 1.5563 | 78.74 | -0.213 | 0.0498 | 0.2628 | 1,121.7949 | 0.168692 | -403.046042 | -403.03712 | -403.036176 | -403.079536 | 33.917 | CCC12C3OC3C1N2C | CCC12C3OC3C1N2C | true | CCC12C(C)C1C1CC12 | N1C2C1C1OC21 | 125.171 | 33.234 | 0.2302 | 2 | 0 |
67,037 | 2.11056 | 2.01548 | 1.61188 | 1.9588 | 77.71 | -0.2298 | 0.0695 | 0.2993 | 973.4581 | 0.171552 | -403.121017 | -403.112898 | -403.111953 | -403.152957 | 32.606 | CC12C3CC1(O)CCN23 | CC12C3CC1(O)CCN32 | false | CC12CCC3C(C1)C32C | C1CN2C3CC1C32 | 125.171 | 33.0828 | -0.0322 | 2 | 1 |
92,160 | 2.21043 | 2.04357 | 1.52287 | 2.0255 | 77.47 | -0.2283 | 0.0672 | 0.2955 | 977.4662 | 0.172425 | -403.121299 | -403.113424 | -403.112479 | -403.153066 | 31.833 | CC12C3CC(CC1O)N23 | CC12C(O)CC3CC1N32 | false | CC1CC2CC3C2C13C | C1CC2C3CC1N23 | 125.171 | 33.0608 | -0.0338 | 2 | 1 |
11,510 | 4.81959 | 1.14062 | 0.97983 | 1.3193 | 74.88 | -0.2428 | 0.0386 | 0.2814 | 1,203.7192 | 0.150731 | -347.741015 | -347.73211 | -347.731166 | -347.774987 | 32.659 | CC(OC1CC1)C#C | C#CC(C)OC1CC1 | false | CCC(C)CC1CC1 | C1CC1 | 110.156 | 32.402 | 1.1871 | 1 | 0 |
25,552 | 3.38054 | 1.11417 | 0.88658 | 4.1514 | 67.9 | -0.2051 | -0.0356 | 0.1696 | 1,237.8055 | 0.112501 | -454.004607 | -453.996323 | -453.995378 | -454.038663 | 29.501 | O=CCN1C=CNC1=O | O=CCn1cc[nH]c1=O | false | CCCC1CCCC1C | O=c1[nH]cc[nH]1 | 126.115 | 31.1167 | -0.6247 | 3 | 1 |
108,654 | 1.92399 | 1.66926 | 0.97094 | 5.4734 | 85.5 | -0.2112 | -0.0067 | 0.2045 | 1,255.2823 | 0.171258 | -403.211957 | -403.202368 | -403.201424 | -403.246957 | 35.325 | CCC1=C(N)CCC1=O | CCC1=C(N)CCC1=O | true | CCC1C(C)CCC1C | O=C1C=CCC1 | 125.171 | 35.7454 | 0.9721 | 2 | 1 |
102,578 | 1.98702 | 1.25284 | 0.99431 | 2.4114 | 81.88 | -0.2557 | 0.0707 | 0.3265 | 1,349.5218 | 0.204323 | -425.39539 | -425.384852 | -425.383908 | -425.431055 | 38.617 | COC(CO)C1CC1C | COC(CO)C1CC1C | true | CCC(CC)C1CC1C | C1CC1 | 130.187 | 35.1538 | 0.6497 | 2 | 1 |
93,696 | 3.11325 | 1.17617 | 1.09066 | 0.0778 | 82.16 | -0.2301 | 0.0879 | 0.318 | 1,268.5898 | 0.204816 | -425.442399 | -425.432828 | -425.431884 | -425.475893 | 37.383 | CC1COC(C)(C)CO1 | CC1COC(C)(C)CO1 | true | CC1CCC(C)(C)CC1 | C1COCCO1 | 130.187 | 35.445 | 1.2003 | 2 | 0 |
115,589 | 2.7188 | 1.03182 | 0.95017 | 3.6732 | 74.5 | -0.2477 | 0.0499 | 0.2976 | 1,362.8742 | 0.180247 | -461.337127 | -461.326863 | -461.325919 | -461.372826 | 37.275 | CCC1(O)COC1CO | CCC1(O)COC1CO | true | CCC1CCC1(C)CC | C1COC1 | 132.159 | 32.0666 | -0.4814 | 3 | 2 |
29,785 | 2.39791 | 1.52337 | 0.94724 | 2.2226 | 80.81 | -0.1762 | 0.053 | 0.2292 | 1,236.6225 | 0.158273 | -419.235991 | -419.22561 | -419.224666 | -419.271536 | 36.795 | CN1C=C(O)C(C)=C1N | Cc1c(O)cn(C)c1N | false | CC1CC(C)C(C)C1C | c1cc[nH]c1 | 126.159 | 36.2272 | 0.62132 | 3 | 2 |
93,907 | 2.60322 | 1.34373 | 1.03561 | 2.2484 | 80.54 | -0.245 | 0.0103 | 0.2553 | 1,231.1658 | 0.183066 | -424.228108 | -424.219088 | -424.218144 | -424.261861 | 34.626 | CC1CC=CC(O)CO1 | CC1CC=CC(O)CO1 | true | CC1CCCC(C)CC1 | C1=CCCOCC1 | 128.171 | 35.1778 | 0.7123 | 2 | 1 |
10,120 | 2.49733 | 1.66572 | 1.10382 | 2.1417 | 66.41 | -0.2576 | -0.0404 | 0.2173 | 1,073.9138 | 0.14037 | -401.040005 | -401.030985 | -401.030041 | -401.074343 | 31.039 | CCC(NC=O)C=O | CCC(C=O)NC=O | false | CCCC(CC)CC | 115.132 | 29.3427 | -0.2901 | 2 | 1 | |
118,978 | 3.19498 | 0.95568 | 0.90816 | 1.6529 | 75.09 | -0.2499 | 0.0196 | 0.2695 | 1,367.2532 | 0.170774 | -440.296308 | -440.286896 | -440.285952 | -440.331118 | 34.346 | CC1(CCO)COC=N1 | CC1(CCO)COC=N1 | true | CCCC1(C)CCCC1 | C1=NCCO1 | 129.159 | 34.5518 | 0.186 | 3 | 1 |
41,944 | 2.20997 | 1.96037 | 1.58874 | 1.9631 | 76.19 | -0.2398 | 0.0697 | 0.3095 | 975.0136 | 0.187495 | -424.242567 | -424.235414 | -424.23447 | -424.273813 | 29.699 | C1CC2CC(C1)OCO2 | C1CC2CC(C1)OCO2 | true | C1CC2CCCC(C1)C2 | C1CC2CC(C1)OCO2 | 128.171 | 33.081 | 1.3019 | 2 | 0 |
31,638 | 3.35872 | 1.01445 | 0.83167 | 1.7089 | 88.4 | -0.1785 | 0.0558 | 0.2343 | 1,461.6701 | 0.182927 | -383.309074 | -383.298997 | -383.298053 | -383.344486 | 36.644 | CCC1=CN(C)C(N)=C1 | CCc1cc(N)n(C)c1 | false | CCC1CC(C)C(C)C1 | c1cc[nH]c1 | 124.187 | 39.2034 | 1.1697 | 2 | 1 |
43,860 | 3.68147 | 1.02986 | 0.89767 | 4.3493 | 71.28 | -0.2608 | -0.0432 | 0.2176 | 1,246.2082 | 0.111407 | -416.794321 | -416.786284 | -416.785339 | -416.827708 | 29.707 | O=C1CC2(C1)NC2C#N | N#CC1NC12CC(=O)C2 | false | CCC1CC12CC(C)C2 | O=C1CC2(CN2)C1 | 122.127 | 29.5087 | -0.41652 | 3 | 1 |
108,127 | 3.20106 | 1.55709 | 1.37648 | 2.5637 | 77.53 | -0.2379 | 0.0826 | 0.3205 | 1,008.4998 | 0.174023 | -403.094232 | -403.087071 | -403.086127 | -403.125652 | 29.775 | OCC12CC3CC1CN23 | OCC12CC3CC1CN32 | false | CCC12CC3CC1CC32 | C1C2CN3C1CC23 | 125.171 | 33.0348 | -0.1747 | 2 | 1 |
73,475 | 2.77005 | 1.80339 | 1.54948 | 1.4933 | 73.59 | -0.2326 | 0.0707 | 0.3033 | 934.6476 | 0.161915 | -423.02862 | -423.021553 | -423.020609 | -423.059592 | 29.54 | OC12COC3CC1C2C3 | OC12COC3CC1C2C3 | true | CC12CCC3CC1C2C3 | C1OC2CC3C1C3C2 | 126.155 | 30.9038 | 0.1561 | 2 | 1 |
3,828 | 5.79953 | 2.91568 | 1.94024 | 5.0574 | 57.66 | -0.2265 | -0.0571 | 0.1694 | 601.2928 | 0.080801 | -335.586914 | -335.581394 | -335.58045 | -335.616406 | 20.321 | N=C1C=CNN=N1 | N=c1cc[nH]nn1 | false | CC1CCCCC1 | N=c1cc[nH]nn1 | 96.093 | 22.2374 | -0.71583 | 3 | 2 |
40,538 | 4.98907 | 1.09694 | 1.01459 | 1.9788 | 73.75 | -0.2365 | 0.009 | 0.2455 | 1,192.6057 | 0.137771 | -417.970464 | -417.963089 | -417.962145 | -418.003501 | 28.145 | C1NC1C1=NC2CC2O1 | C1NC1C1=NC2CC2O1 | true | C1CC1C1CC2CC2C1 | C1NC1C1=NC2CC2O1 | 124.143 | 32.5037 | -0.4722 | 3 | 1 |
10,409 | 2.64738 | 1.92888 | 1.42292 | 4.4304 | 71.95 | -0.2381 | 0.0279 | 0.266 | 955.5871 | 0.15418 | -343.97643 | -343.968067 | -343.967122 | -344.009141 | 30.769 | CNC1(CCC1)C#N | CNC1(C#N)CCC1 | false | CCC1(CC)CCC1 | C1CCC1 | 110.16 | 31.2547 | 0.65208 | 2 | 1 |
9,781 | 3.03554 | 1.62862 | 1.40431 | 1.0128 | 73.33 | -0.2516 | 0.0449 | 0.2964 | 979.1464 | 0.151102 | -347.757941 | -347.749089 | -347.748145 | -347.790829 | 33.627 | CC(C#C)C1(O)CC1 | C#CC(C)C1(O)CC1 | false | CCC(C)C1(C)CC1 | C1CC1 | 110.156 | 32.1808 | 0.7806 | 1 | 1 |
71,999 | 1.87946 | 1.8639 | 1.7208 | 0.8786 | 68.17 | -0.212 | 0.0553 | 0.2672 | 960.9661 | 0.133855 | -458.884887 | -458.876476 | -458.875532 | -458.917239 | 32.569 | CC12OC3CC1(O)C23O | CC12OC3CC1(O)C32O | false | CC12CC3CC1(C)C32C | C1C2OC3C1C23 | 128.127 | 27.7946 | -0.9766 | 3 | 2 |
39,674 | 4.36791 | 0.95287 | 0.82028 | 2.011 | 83.73 | -0.2415 | 0.0214 | 0.2628 | 1,415.2106 | 0.184214 | -387.078141 | -387.069724 | -387.06878 | -387.11238 | 31.288 | C1OCC1C1CCC=C1 | C1=CC(C2COC2)CC1 | false | C1CCC(C2CCC2)C1 | C1=CC(C2COC2)CC1 | 124.183 | 36.173 | 1.599 | 1 | 0 |
21,314 | 7.30185 | 1.16907 | 1.05473 | 2.6375 | 59.86 | -0.2751 | -0.0308 | 0.2443 | 1,085.6971 | 0.107287 | -415.84114 | -415.833706 | -415.832762 | -415.874209 | 24.985 | COCC1=NC=NO1 | COCc1ncno1 | false | CCCC1CCCC1 | c1ncon1 | 114.104 | 25.011 | 0.216 | 4 | 0 |
113,976 | 4.12435 | 0.6479 | 0.59248 | 4.2842 | 84.89 | -0.2414 | 0.0371 | 0.2785 | 1,889.396 | 0.181694 | -383.26053 | -383.250442 | -383.249498 | -383.29672 | 35.822 | CCC1CN1CCC#N | CCC1CN1CCC#N | true | CCCCC1CC1CC | C1CN1 | 124.187 | 35.882 | 0.99428 | 2 | 0 |
105,292 | 2.30417 | 1.27702 | 1.06213 | 3.9657 | 67.89 | -0.2808 | -0.0311 | 0.2498 | 1,163.5013 | 0.110912 | -453.934983 | -453.925938 | -453.924994 | -453.969478 | 31.42 | OCC1(CN1C=O)C#N | N#CC1(CO)CN1C=O | false | CCC1CC1(CC)CC | C1CN1 | 126.115 | 28.1998 | -1.28692 | 3 | 1 |
8,253 | 6.75327 | 1.08351 | 0.96577 | 2.3087 | 68.18 | -0.2387 | -0.0278 | 0.211 | 1,139.7703 | 0.116367 | -362.608273 | -362.600384 | -362.59944 | -362.64096 | 28.602 | O=C1CN(CC#C)C1 | C#CCN1CC(=O)C1 | false | CCCC1CC(C)C1 | O=C1CNC1 | 109.128 | 30.28 | -0.4957 | 2 | 0 |
119,552 | 2.7553 | 1.34664 | 1.02816 | 2.9241 | 73.24 | -0.2405 | -0.0198 | 0.2207 | 1,181.9582 | 0.14624 | -439.038936 | -439.029996 | -439.029051 | -439.073591 | 32.144 | COCC12NC1CC2=O | COCC12NC1CC2=O | true | CCCC12CC1CC2C | O=C1CC2NC12 | 127.143 | 31.1547 | -0.6838 | 3 | 1 |
39,534 | 4.18008 | 1.56459 | 1.30504 | 1.5899 | 73.06 | -0.2257 | 0.0096 | 0.2353 | 950.1877 | 0.126971 | -400.751106 | -400.74483 | -400.743886 | -400.781463 | 25.94 | C1C=CC23N=COC2C13 | C1=CC23N=COC2C3C1 | false | C1CC2C3CCCC23C1 | C1=CC23N=COC2C3C1 | 121.139 | 33.343 | 0.742 | 2 | 0 |
62,108 | 3.61199 | 0.67464 | 0.597 | 3.2583 | 80.45 | -0.2492 | -0.0206 | 0.2287 | 1,836.9743 | 0.179564 | -424.216504 | -424.20619 | -424.205246 | -424.253304 | 36.018 | CC(CCC=O)C1CO1 | CC(CCC=O)C1CO1 | true | CCCCC(C)C1CC1 | C1CO1 | 128.171 | 34.202 | 1.0004 | 2 | 0 |
37,176 | 3.84364 | 1.67045 | 1.53025 | 1.0139 | 74.46 | -0.2285 | 0.0575 | 0.2861 | 906.6556 | 0.150341 | -401.819139 | -401.813037 | -401.812093 | -401.8491 | 26.947 | C1C2N1C1CC22OCC12 | C1OC23CC(C12)N1CC13 | false | C1CC23CC(C4CC42)C13 | C1OC23CC(C12)N1CC13 | 123.155 | 31.072 | -0.1583 | 2 | 0 |
2,723 | 12.26849 | 0.79261 | 0.76578 | 0.9111 | 72.96 | -0.2477 | 0.0913 | 0.3391 | 1,556.5634 | 0.192997 | -312.124533 | -312.115001 | -312.114056 | -312.159241 | 32.611 | CCCCOCC | CCCCOCC | true | CCCCCCC | 102.177 | 31.401 | 1.823 | 1 | 0 | |
76,253 | 2.34816 | 1.45483 | 0.99825 | 3.4086 | 75.23 | -0.2492 | -0.0303 | 0.2188 | 1,198.266 | 0.145365 | -439.119725 | -439.110009 | -439.109065 | -439.155196 | 33.487 | CC1C(C=O)C(=O)N1C | CC1C(C=O)C(=O)N1C | true | CCC1C(C)C(C)C1C | O=C1CCN1 | 127.143 | 31.786 | -0.338 | 2 | 0 |
63,638 | 3.31503 | 0.90785 | 0.86196 | 2.0438 | 86.22 | -0.2409 | 0.0781 | 0.319 | 1,483.0707 | 0.204676 | -388.261483 | -388.251625 | -388.250681 | -388.296871 | 36.492 | CC1(C)CC1C1COC1 | CC1(C)CC1C1COC1 | true | CC1(C)CC1C1CCC1 | C1CC1C1COC1 | 126.199 | 36.197 | 1.6789 | 1 | 0 |
9,994 | 2.79978 | 1.4322 | 0.9964 | 1.9151 | 64.57 | -0.2621 | -0.0551 | 0.207 | 1,104.7977 | 0.091473 | -398.550724 | -398.542002 | -398.541057 | -398.585751 | 28.925 | N=COC(C=O)C#C | C#CC(C=O)OC=N | false | CCCC(CC)CC | 111.1 | 28.5537 | -0.18923 | 3 | 1 |
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