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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
65,235 | 2.57523 | 1.50725 | 1.17208 | 1.9389 | 72.2 | -0.2416 | -0.0267 | 0.2149 | 1,096.1817 | 0.146263 | -439.053468 | -439.04483 | -439.043885 | -439.087004 | 32.064 | CC1(CN1)C1OCC1=O | CC1(C2OCC2=O)CN1 | false | CC1CCC1C1(C)CC1 | O=C1COC1C1CN1 | 127.143 | 31.1547 | -0.6838 | 3 | 1 |
61,826 | 2.51144 | 1.10829 | 0.89008 | 4.2725 | 76.5 | -0.2498 | 0.0273 | 0.2771 | 1,356.4771 | 0.169357 | -440.293265 | -440.283214 | -440.28227 | -440.329361 | 36.229 | CC(NC=O)C1CC1O | CC(NC=O)C1CC1O | true | CCCC(C)C1CC1C | C1CC1 | 129.159 | 32.7755 | -0.4983 | 2 | 2 |
73,159 | 2.63114 | 1.62656 | 1.36856 | 0.571 | 75.22 | -0.2296 | 0.0687 | 0.2983 | 1,026.8985 | 0.158438 | -422.976575 | -422.968505 | -422.96756 | -423.008965 | 32.166 | OC12CCC1OC21CC1 | OC12CCC1OC21CC1 | true | CC12CCC1CC21CC1 | C1CC2C1OC21CC1 | 126.155 | 31.0218 | 0.4427 | 2 | 1 |
36,401 | 5.14664 | 0.78698 | 0.73805 | 3.404 | 76.82 | -0.2711 | 0.0279 | 0.299 | 1,503.5123 | 0.147204 | -401.933089 | -401.924593 | -401.923648 | -401.967043 | 31.461 | N#CCC1CC2(CO2)C1 | N#CCC1CC2(CO2)C1 | true | CCCC1CC2(CC2)C1 | C1CC2(C1)CO2 | 123.155 | 31.637 | 1.07908 | 2 | 0 |
68,480 | 2.72861 | 1.69345 | 1.30859 | 1.8819 | 77.82 | -0.2487 | 0.0792 | 0.3279 | 1,047.4008 | 0.184274 | -424.219549 | -424.211787 | -424.210843 | -424.251102 | 32.072 | CC12CC(C1)COCO2 | CC12CC(COCO1)C2 | false | CC12CCCCC(C1)C2 | C1OCC2CC(C2)O1 | 128.171 | 33.033 | 1.1594 | 2 | 0 |
63,994 | 3.49942 | 1.09656 | 1.02603 | 1.7773 | 81.52 | -0.2438 | -0.026 | 0.2177 | 1,244.4401 | 0.14558 | -401.943235 | -401.934141 | -401.933197 | -401.977307 | 34.012 | CC1(C)CN=C(O1)C#C | C#CC1=NCC(C)(C)O1 | false | CCC1CCC(C)(C)C1 | C1=NCCO1 | 123.155 | 36.299 | 0.8269 | 2 | 0 |
99,262 | 4.40016 | 0.65651 | 0.59105 | 4.8579 | 73.88 | -0.2511 | 0.025 | 0.276 | 1,866.4931 | 0.168949 | -477.453646 | -477.443054 | -477.442109 | -477.490545 | 37.514 | CC(O)CNC(=O)CO | CC(O)CNC(=O)CO | true | CCC(C)CCC(C)C | 133.147 | 31.7763 | -1.5243 | 3 | 3 | |
1,528 | 8.25695 | 1.16933 | 1.05725 | 2.2747 | 58.61 | -0.2445 | 0.035 | 0.2795 | 1,087.5512 | 0.135431 | -362.941094 | -362.932206 | -362.931261 | -362.975697 | 29.342 | CNC(=O)CCO | CNC(=O)CCO | true | CCCC(C)CC | 103.121 | 25.7695 | -0.8852 | 2 | 2 | |
15,257 | 3.44439 | 1.31185 | 1.14627 | 2.8269 | 62.7 | -0.2478 | -0.0259 | 0.2219 | 1,053.1195 | 0.128804 | -420.855468 | -420.846881 | -420.845937 | -420.889283 | 30.45 | OCC1C(O)C1C=O | O=CC1C(O)C1CO | false | CCC1C(C)C1CC | C1CC1 | 116.116 | 26.1366 | -1.2155 | 3 | 2 |
89,416 | 2.69154 | 1.41385 | 1.0876 | 1.3155 | 77.65 | -0.2502 | 0.0648 | 0.315 | 1,173.7026 | 0.18221 | -424.21978 | -424.210774 | -424.20983 | -424.252937 | 35.682 | CC1CC2(O)CC2C1O | CC1CC2(O)CC2C1O | true | CC1CC2(C)CC2C1C | C1CC2CC2C1 | 128.171 | 32.8446 | 0.1381 | 2 | 2 |
16,439 | 3.4816 | 2.26132 | 1.72498 | 3.2737 | 60.73 | -0.2223 | 0.0671 | 0.2894 | 766.2181 | 0.118867 | -399.689827 | -399.683059 | -399.682115 | -399.720344 | 26.663 | OC1C2C3NC2C13O | OC1C2C3NC2C13O | true | CC1C2C3CC2C13C | C1C2C3NC2C13 | 113.116 | 25.1583 | -1.9378 | 3 | 3 |
59,993 | 3.6471 | 0.77593 | 0.7363 | 1.3851 | 82.44 | -0.2633 | 0.0789 | 0.3422 | 1,668.4301 | 0.203725 | -425.411352 | -425.400912 | -425.399968 | -425.447347 | 38.52 | CC(C)CC(O)C1CO1 | CC(C)CC(O)C1CO1 | true | CC(C)CC(C)C1CC1 | C1CO1 | 130.187 | 35.2018 | 0.7922 | 2 | 1 |
110,880 | 2.61119 | 1.32276 | 1.14468 | 0.7884 | 78.39 | -0.2439 | 0.0873 | 0.3312 | 1,205.8219 | 0.181885 | -424.215286 | -424.206298 | -424.205354 | -424.249375 | 33.902 | CCC1C2OC(C)OC12 | CCC1C2OC(C)OC12 | true | CCC1C2CC(C)CC12 | C1OC2CC2O1 | 128.171 | 32.989 | 1.1562 | 2 | 0 |
112,349 | 2.33959 | 1.50867 | 0.96077 | 4.493 | 76.25 | -0.2185 | -0.0081 | 0.2104 | 1,204.3716 | 0.13656 | -455.166999 | -455.158356 | -455.157412 | -455.200412 | 32.155 | COC1OC(=N)C=C1N | COC1OC(=N)C=C1N | true | CCC1CC(C)CC1C | N=C1C=CCO1 | 128.131 | 31.8791 | -0.19103 | 4 | 2 |
60,133 | 3.5869 | 0.88928 | 0.81461 | 0.0836 | 93.72 | -0.2843 | 0.0835 | 0.3678 | 1,566.2442 | 0.229588 | -352.312196 | -352.302793 | -352.301849 | -352.347114 | 36.6 | CC(C)CC1C2CC1C2 | CC(C)CC1C2CC1C2 | true | CC(C)CC1C2CC1C2 | C1C2CC1C2 | 124.227 | 39.159 | 2.6885 | 0 | 0 |
121,355 | 3.03952 | 0.91148 | 0.77594 | 1.3069 | 89.21 | -0.2421 | 0.0798 | 0.3219 | 1,617.9351 | 0.229194 | -389.512241 | -389.501869 | -389.500925 | -389.548743 | 37.897 | CCCC1OCCC1C | CCCC1OCCC1C | true | CCCC1CCCC1C | C1CCOC1 | 128.215 | 38.429 | 2.2115 | 1 | 0 |
2,927 | 6.64211 | 1.94819 | 1.55007 | 3.1656 | 54.45 | -0.2556 | 0.0202 | 0.2758 | 765.9013 | 0.114461 | -361.725962 | -361.719085 | -361.718141 | -361.75736 | 23.601 | OCC1=NCCO1 | OCC1=NCCO1 | true | CCC1CCCC1 | C1=NCCO1 | 101.105 | 25.3398 | -0.5926 | 3 | 1 |
75,897 | 2.32326 | 1.50018 | 1.15977 | 3.6435 | 81.63 | -0.2356 | 0.037 | 0.2727 | 1,173.4581 | 0.19417 | -404.412514 | -404.402906 | -404.401961 | -404.446228 | 36.989 | CC1C(=O)NCC1(C)C | CC1C(=O)NCC1(C)C | true | CC1CCC(C)(C)C1C | O=C1CCCN1 | 127.187 | 35.9547 | 0.7785 | 1 | 1 |
57,849 | 2.22315 | 1.34789 | 0.96446 | 3.7319 | 77.9 | -0.2539 | 0.0035 | 0.2574 | 1,277.8074 | 0.157317 | -419.251677 | -419.241037 | -419.240093 | -419.288072 | 36.407 | CC(C#N)C(=O)N(C)C | CC(C#N)C(=O)N(C)C | true | CCC(C)C(C)C(C)C | 126.159 | 33.471 | 0.23428 | 2 | 0 | |
23,010 | 2.02676 | 1.3422 | 0.93927 | 0.9268 | 78.2 | -0.2346 | 0.0103 | 0.2449 | 1,317.6487 | 0.167983 | -440.223273 | -440.212931 | -440.211986 | -440.259438 | 37.423 | CCC(=NO)C1CC1O | CCC(=NO)C1CC1O | true | CCC(CC)C1CC1C | C1CC1 | 129.159 | 33.6263 | 0.6074 | 3 | 2 |
63,004 | 2.42959 | 1.75244 | 1.53182 | 3.0818 | 77.14 | -0.238 | 0.0698 | 0.3078 | 995.2791 | 0.171183 | -403.109742 | -403.1017 | -403.100756 | -403.141616 | 32.528 | CC1(C)C2NC2C2OC12 | CC1(C)C2NC2C2OC21 | false | CC1(C)C2CC2C2CC21 | C1C2NC2C2OC12 | 125.171 | 33.1537 | 0.134 | 2 | 1 |
99,271 | 3.61699 | 0.7241 | 0.69583 | 1.7949 | 76.09 | -0.2699 | 0.0119 | 0.2818 | 1,743.1158 | 0.179348 | -461.4076 | -461.396595 | -461.395651 | -461.445476 | 38.234 | CCC(=O)OCC(C)O | CCC(=O)OCC(C)O | true | CCC(C)CCC(C)C | 132.159 | 32.9308 | 0.3204 | 3 | 1 | |
111,046 | 2.19771 | 1.66983 | 1.13729 | 4.0701 | 76.94 | -0.2494 | -0.0464 | 0.203 | 1,111.3157 | 0.1598 | -422.978935 | -422.970814 | -422.96987 | -423.011644 | 31.368 | OCC1C2CC1(C2)C=O | O=CC12CC(C1)C2CO | false | CCC1C2CC1(CC)C2 | C1C2CC1C2 | 126.155 | 31.7968 | 0.2038 | 2 | 1 |
19,732 | 4.0092 | 2.45514 | 2.2753 | 1.286 | 65.9 | -0.222 | 0.0925 | 0.3145 | 691.4085 | 0.146868 | -363.822734 | -363.817428 | -363.816484 | -363.851787 | 22.88 | C1C2C3COC2CN13 | C1OC2CN3CC2C13 | false | C1CC2C3CC1C2C3 | C1OC2CN3CC2C13 | 111.144 | 28.591 | -0.3008 | 2 | 0 |
22,259 | 2.44504 | 1.03916 | 0.87081 | 1.7541 | 81.88 | -0.2344 | 0.0182 | 0.2526 | 1,445.6073 | 0.190207 | -441.451893 | -441.440496 | -441.439551 | -441.488999 | 41.161 | CC(O)C(C)C(C)=NO | CC(=NO)C(C)C(C)O | false | CCC(C)C(C)C(C)C | 131.175 | 35.7403 | 0.8534 | 3 | 2 | |
102,619 | 1.88019 | 1.0306 | 0.76687 | 2.0971 | 78.91 | -0.245 | 0.0349 | 0.2799 | 1,573.9088 | 0.192149 | -441.524061 | -441.512746 | -441.511802 | -441.561952 | 39.974 | CCC(CO)CC(N)=O | CCC(CO)CC(N)=O | true | CCC(CC)CC(C)C | 131.175 | 34.6782 | -0.1197 | 2 | 2 | |
5,723 | 4.63723 | 2.05482 | 1.47475 | 2.173 | 74.86 | -0.1915 | 0.0525 | 0.244 | 847.0323 | 0.146537 | -326.777356 | -326.771076 | -326.770132 | -326.807616 | 25.051 | C1CN2C=CC=C2C1 | c1cc2n(c1)CCC2 | false | C1CC2CCCC2C1 | c1cc2n(c1)CCC2 | 107.156 | 32.753 | 1.4343 | 1 | 0 |
100,203 | 2.69775 | 1.23299 | 1.04219 | 1.7054 | 71.84 | -0.2458 | -0.0382 | 0.2077 | 1,209.8813 | 0.157493 | -460.152078 | -460.142699 | -460.141755 | -460.18629 | 34.962 | OCC(O)(C=O)C1CC1 | O=CC(O)(CO)C1CC1 | false | CCC(C)(CC)C1CC1 | C1CC1 | 130.143 | 30.8236 | -0.6813 | 3 | 2 |
87,685 | 3.03031 | 1.1523 | 0.97174 | 3.5301 | 83.18 | -0.2377 | 0.0372 | 0.275 | 1,306.7242 | 0.170228 | -403.163753 | -403.154226 | -403.153282 | -403.198292 | 34.322 | CC1CC11CN(C)C1=O | CC1CC12CN(C)C2=O | false | CC1CC2(CC2C)C1C | O=C1NCC12CC2 | 125.171 | 33.851 | 0.4846 | 1 | 0 |
39,837 | 2.85514 | 1.73405 | 1.38238 | 1.8554 | 78.2 | -0.2541 | 0.0741 | 0.3282 | 990.6064 | 0.160872 | -385.850124 | -385.843087 | -385.842143 | -385.881271 | 29.425 | C1CC11C2CC2C2OC12 | C1C2C3OC3C3(CC3)C12 | false | C1C2C3CC3C3(CC3)C12 | C1C2C3OC3C3(CC3)C12 | 122.167 | 31.925 | 1.1837 | 1 | 0 |
7,074 | 6.45025 | 0.85589 | 0.80096 | 2.2544 | 69.61 | -0.2642 | -0.0372 | 0.2271 | 1,358.0483 | 0.139848 | -363.893886 | -363.884724 | -363.88378 | -363.928674 | 31.345 | CC(CC=O)CC#N | CC(CC#N)CC=O | false | CCCC(C)CCC | 111.144 | 30.075 | 1.12518 | 2 | 0 | |
117,289 | 4.21693 | 0.67678 | 0.61327 | 2.6813 | 77.64 | -0.2448 | -0.0292 | 0.2156 | 1,842.5745 | 0.16881 | -440.35283 | -440.34243 | -440.341486 | -440.38983 | 36.812 | CCCC(=O)CC(N)=O | CCCC(=O)CC(N)=O | true | CCCC(C)CC(C)C | 129.159 | 33.7264 | 0.231 | 2 | 1 | |
12,071 | 3.435 | 1.71744 | 1.51186 | 1.5178 | 74.23 | -0.2309 | 0.0864 | 0.3174 | 955.3221 | 0.175809 | -348.9722 | -348.963937 | -348.962992 | -349.004421 | 32.055 | CCC1(C)OC2CC12 | CCC1(C)OC2CC21 | false | CCC1(C)CC2CC21 | C1OC2CC12 | 112.172 | 31.676 | 1.5738 | 1 | 0 |
70,962 | 3.88909 | 1.28568 | 1.14596 | 4.9441 | 77.63 | -0.2643 | -0.0012 | 0.2631 | 1,092.0565 | 0.136732 | -380.835915 | -380.828258 | -380.827314 | -380.867801 | 29.758 | CC12CC3(CC1N23)C#N | CC12CC3(C#N)CC1N32 | false | CCC12CC3C1C3(C)C2 | C1C2CC3C1N23 | 120.155 | 31.61 | 0.49908 | 2 | 0 |
55,119 | 2.49541 | 1.45667 | 1.16156 | 3.8911 | 75.73 | -0.2369 | -0.0178 | 0.2191 | 1,140.5842 | 0.15635 | -423.002838 | -422.993586 | -422.992642 | -423.037186 | 33.869 | CC(=O)C1OC2CC12C | CC(=O)C1OC2CC21C | false | CC(C)C1CC2CC21C | C1OC2CC12 | 126.155 | 32.066 | 0.7528 | 2 | 0 |
102,194 | 2.78389 | 0.99756 | 0.78656 | 4.5159 | 79.67 | -0.2644 | 0.0251 | 0.2895 | 1,454.9455 | 0.170308 | -403.147498 | -403.137787 | -403.136843 | -403.182675 | 35.326 | OCC(CC#N)C1CC1 | N#CCC(CO)C1CC1 | false | CCCC(CC)C1CC1 | C1CC1 | 125.171 | 33.5298 | 0.91858 | 2 | 1 |
57,283 | 2.61544 | 1.27994 | 1.06353 | 2.0528 | 76.58 | -0.2464 | 0.0292 | 0.2756 | 1,194.5873 | 0.156153 | -422.963932 | -422.954136 | -422.953192 | -422.998692 | 35.969 | CC(O)(C#C)C1COC1 | C#CC(C)(O)C1COC1 | false | CCC(C)(C)C1CCC1 | C1COC1 | 126.155 | 33.7658 | 0.017 | 2 | 1 |
113,674 | 3.77674 | 0.86512 | 0.79615 | 2.6584 | 74.07 | -0.2709 | -0.006 | 0.265 | 1,519.6754 | 0.1568 | -460.176599 | -460.166596 | -460.165652 | -460.212597 | 34.574 | CCC1OC1C(=O)OC | CCC1OC1C(=O)OC | true | CCC(C)C1CC1CC | C1CO1 | 130.143 | 30.968 | 0.3368 | 3 | 0 |
18,645 | 2.87741 | 2.22215 | 1.8399 | 2.1278 | 66.65 | -0.236 | 0.0732 | 0.3092 | 822.4282 | 0.155215 | -384.93091 | -384.923759 | -384.922815 | -384.96183 | 28.45 | CC1OCC2C(O)C12 | CC1OCC2C(O)C12 | true | CC1CCC2C(C)C12 | C1OCC2CC12 | 114.144 | 28.4008 | 0.012 | 2 | 1 |
29,024 | 2.6534 | 1.61729 | 1.01096 | 3.7467 | 89.88 | -0.229 | -0.0734 | 0.1557 | 1,141.975 | 0.137852 | -384.747163 | -384.739387 | -384.738443 | -384.779611 | 29.724 | CC1=CC=CC=CC1=O | Cc1cccccc1=O | false | CC1CCCCCC1C | O=c1cccccc1 | 120.151 | 37.449 | 1.35522 | 1 | 0 |
117,047 | 4.08388 | 0.76514 | 0.65278 | 1.821 | 76.18 | -0.2356 | -0.0694 | 0.1661 | 1,705.8287 | 0.157208 | -456.364645 | -456.354098 | -456.353154 | -456.40152 | 36.654 | CCNC(=N)C(=O)CO | CCNC(=N)C(=O)CO | true | CCCC(C)C(C)CC | 130.147 | 33.4962 | -0.86543 | 3 | 3 | |
64,382 | 2.1612 | 1.61201 | 1.23104 | 1.5842 | 82.99 | -0.253 | 0.0392 | 0.2922 | 1,133.6392 | 0.180897 | -387.06696 | -387.057296 | -387.056352 | -387.10134 | 36.522 | CC1(C)CCOC1C#C | C#CC1OCCC1(C)C | false | CCC1CCCC1(C)C | C1CCOC1 | 124.183 | 36.971 | 1.4347 | 1 | 0 |
11,513 | 4.54916 | 1.04339 | 0.94025 | 1.8328 | 69.33 | -0.252 | 0.023 | 0.275 | 1,228.3212 | 0.143313 | -360.018665 | -360.010193 | -360.009249 | -360.052155 | 30.371 | NC(CC1CN1)C#N | N#CC(N)CC1CN1 | false | CCC(C)CC1CC1 | C1CN1 | 111.148 | 29.9961 | -0.80082 | 3 | 2 |
65,750 | 2.65606 | 1.2289 | 1.07334 | 5.0323 | 70.12 | -0.256 | -0.0478 | 0.2082 | 1,179.6636 | 0.132843 | -458.992722 | -458.983581 | -458.982637 | -459.027001 | 32.671 | CC1(CCC1=O)OC=O | CC1(OC=O)CCC1=O | false | CCCC1(C)CCC1C | O=C1CCC1 | 128.127 | 29.795 | 0.281 | 3 | 0 |
32,625 | 2.95166 | 1.27476 | 0.96728 | 1.3056 | 79.83 | -0.1669 | 0.0503 | 0.2173 | 1,251.7572 | 0.15933 | -419.232044 | -419.22236 | -419.221416 | -419.266679 | 35.625 | CCN1C=CC(N)=C1O | CCn1ccc(N)c1O | false | CCC1CCC(C)C1C | c1cc[nH]c1 | 126.159 | 36.1832 | 0.7958 | 3 | 2 |
90,687 | 3.84591 | 1.10201 | 1.01147 | 3.2884 | 77.45 | -0.2304 | -0.0117 | 0.2187 | 1,260.2168 | 0.156999 | -423.006385 | -422.997338 | -422.996393 | -423.040574 | 33.348 | CC1OC2C1C2C(C)=O | CC(=O)C1C2OC(C)C21 | false | CC(C)C1C2CC(C)C21 | C1OC2CC12 | 126.155 | 31.996 | 0.6087 | 2 | 0 |
68,500 | 3.18907 | 1.32793 | 1.1436 | 2.2239 | 67.35 | -0.2624 | -0.0211 | 0.2413 | 1,043.4207 | 0.100183 | -436.658905 | -436.651064 | -436.650119 | -436.69133 | 29.026 | OC12CC(C1C#N)C2=O | N#CC1C2CC1(O)C2=O | false | CCC1C2CC1(C)C2C | O=C1C2CC1C2 | 123.111 | 27.1668 | -0.54012 | 3 | 1 |
35,557 | 3.76238 | 1.21388 | 1.01654 | 0.9101 | 81.3 | -0.2334 | 0 | 0.2334 | 1,165.7143 | 0.135711 | -384.621693 | -384.613911 | -384.612967 | -384.654083 | 30.12 | C#CC1CC2OCC=C12 | C#CC1CC2OCC=C12 | true | CCC1CC2CCCC12 | C1=C2CCC2OC1 | 120.151 | 34.763 | 0.9647 | 1 | 0 |
122,415 | 4.16067 | 0.61486 | 0.58735 | 2.5201 | 83.37 | -0.2408 | 0.0816 | 0.3224 | 1,977.5286 | 0.20419 | -425.41401 | -425.403495 | -425.402551 | -425.450868 | 37.62 | CC1CC(CCCO)O1 | CC1CC(CCCO)O1 | true | CCCCC1CC(C)C1 | C1COC1 | 130.187 | 35.2718 | 0.9363 | 2 | 1 |
126,853 | 2.10799 | 1.64265 | 0.99626 | 4.9026 | 74.81 | -0.2287 | 0.0157 | 0.2444 | 1,208.1629 | 0.14785 | -435.258557 | -435.249491 | -435.248547 | -435.293461 | 31.868 | CCN1N=NC=C1OC | CCn1nncc1OC | false | CCC1CCCC1CC | c1c[nH]nn1 | 127.147 | 32.248 | 0.3066 | 4 | 0 |
121,577 | 4.66017 | 0.57993 | 0.52244 | 2.3979 | 84.82 | -0.2618 | -0.0278 | 0.2341 | 2,143.8159 | 0.155934 | -423.041387 | -423.030352 | -423.029408 | -423.080397 | 36.364 | CCCOC(=O)C#CC | CC#CC(=O)OCCC | false | CCCCC(C)CCC | 126.155 | 34.7 | 0.9629 | 2 | 0 | |
7,767 | 3.51469 | 1.83008 | 1.25163 | 3.73 | 72.25 | -0.2212 | -0.0497 | 0.1716 | 958.0816 | 0.142859 | -363.880907 | -363.873488 | -363.872544 | -363.912479 | 27.981 | CN1CC=CC(=O)C1 | CN1CC=CC(=O)C1 | true | CC1CCCC(C)C1 | O=C1C=CCNC1 | 111.144 | 31.644 | 0.0571 | 2 | 0 |
105,958 | 3.12784 | 1.4788 | 1.18649 | 2.5781 | 74.52 | -0.2045 | 0.0611 | 0.2656 | 1,081.3214 | 0.146318 | -401.823158 | -401.815079 | -401.814135 | -401.855667 | 31.446 | CCC12C3C4C(N13)C24O | CCC12C3C4C(N31)C42O | false | CCC12C3C4C(C31)C42C | C12C3C1N1C2C31 | 123.155 | 30.8768 | -0.4239 | 2 | 1 |
119,459 | 4.92166 | 0.78027 | 0.75412 | 1.236 | 79.25 | -0.2461 | 0.0767 | 0.3228 | 1,583.9056 | 0.180803 | -424.190239 | -424.180574 | -424.17963 | -424.225168 | 35.6 | CC1CC2(CCO)OC12 | CC1CC2(CCO)OC12 | true | CCCC12CC(C)C1C2 | C1CC2OC12 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
110,420 | 4.49518 | 1.0846 | 0.99742 | 0.8956 | 83.44 | -0.2347 | 0.0923 | 0.327 | 1,282.7379 | 0.182058 | -387.031597 | -387.023011 | -387.022067 | -387.064528 | 33.271 | COC1C2C3C1CC23C | COC1C2CC3(C)C2C13 | false | CCC1C2CC3(C)C1C23 | C1C2CC3C1C23 | 124.183 | 33.991 | 1.2872 | 1 | 0 |
99,800 | 2.38744 | 0.97537 | 0.86343 | 3.3928 | 85.63 | -0.2474 | 0.0161 | 0.2636 | 1,485.6766 | 0.156338 | -382.046824 | -382.035727 | -382.034783 | -382.084086 | 38.196 | CNC(C)(C#N)C#CC | CC#CC(C)(C#N)NC | false | CCCC(C)(CC)CC | 122.171 | 36.5277 | 0.51138 | 2 | 1 | |
104,548 | 2.5006 | 1.21011 | 0.97546 | 2.6395 | 76.84 | -0.263 | -0.0403 | 0.2227 | 1,251.1239 | 0.145643 | -401.978493 | -401.969325 | -401.968381 | -402.012864 | 33.644 | CCC1(CC(=O)C1)C#N | CCC1(C#N)CC(=O)C1 | false | CCC1(CC)CC(C)C1 | O=C1CCC1 | 123.155 | 32.578 | 1.26928 | 2 | 0 |
6,037 | 2.40616 | 1.81134 | 1.64952 | 3.7704 | 59.71 | -0.2495 | 0.0154 | 0.2648 | 912.5844 | 0.141752 | -438.175773 | -438.167042 | -438.166097 | -438.209024 | 32.069 | CC(O)(C[NH3+])C([O-])=O | CC(O)(C[NH3+])C(=O)[O-] | false | CCC(C)(C)C(C)C | 119.12 | 23.3859 | -3.2708 | 3 | 2 | |
79,219 | 2.61375 | 1.66597 | 1.31408 | 4.3569 | 73.25 | -0.2547 | -0.0056 | 0.2492 | 987.1739 | 0.126385 | -396.876945 | -396.869585 | -396.868641 | -396.908594 | 28.882 | NC1C2C3CC1(C#N)N23 | N#CC12CC3C(C1N)N32 | false | CCC12CC3C(C1C)C32 | C1C2CC3C1N23 | 121.143 | 30.3514 | -0.95382 | 3 | 1 |
48,055 | 3.25283 | 1.06357 | 0.91558 | 2.3255 | 60.75 | -0.2537 | -0.1244 | 0.1293 | 1,232.1923 | 0.085105 | -493.680757 | -493.671854 | -493.67091 | -493.716256 | 29.237 | O=CC(=O)C(=O)C1CO1 | O=CC(=O)C(=O)C1CO1 | true | CCC(C)C(C)C1CC1 | C1CO1 | 128.083 | 25.818 | -1.2777 | 4 | 0 |
97,001 | 4.8156 | 1.11168 | 0.96637 | 3.2496 | 85.71 | -0.2266 | -0.0277 | 0.1989 | 1,243.8602 | 0.148314 | -401.937748 | -401.929741 | -401.928797 | -401.970773 | 30.103 | CN=C1OC2CCC2=C1 | CN=C1C=C2CCC2O1 | false | CCC1CC2CCC2C1 | N=C1C=C2CCC2O1 | 123.155 | 35.549 | 1.1337 | 2 | 0 |
30,989 | 3.21767 | 1.21942 | 0.90684 | 3.2099 | 70.38 | -0.1802 | 0.0328 | 0.213 | 1,226.3311 | 0.125269 | -471.216171 | -471.20744 | -471.206496 | -471.249541 | 32.566 | NC1=C(CO)OC(=N)N1 | N=c1[nH]c(N)c(CO)o1 | false | CCC1CC(C)CC1C | N=c1[nH]cco1 | 129.119 | 29.2486 | -0.83833 | 4 | 4 |
102,159 | 2.49267 | 1.11178 | 0.86076 | 6.3178 | 73.93 | -0.2492 | 0.0231 | 0.2723 | 1,352.8237 | 0.146588 | -439.084585 | -439.07498 | -439.074036 | -439.119567 | 35 | [NH3+]CC(CC#C)C([O-])=O | C#CCC(C[NH3+])C(=O)[O-] | false | CCCC(CC)C(C)C | 127.143 | 29.7021 | -2.3823 | 2 | 1 | |
68,414 | 2.50545 | 1.82131 | 1.41179 | 1.4666 | 81.89 | -0.2435 | 0.0746 | 0.3181 | 1,014.0604 | 0.184165 | -387.070147 | -387.062415 | -387.061471 | -387.101692 | 32.542 | OC12CC(C1)CC21CC1 | OC12CC(C1)CC21CC1 | true | CC12CC(C1)CC21CC1 | C1C2CC1C1(CC1)C2 | 124.183 | 33.9578 | 1.3114 | 1 | 1 |
26,276 | 3.50533 | 1.1789 | 0.9336 | 2.8514 | 80.48 | -0.2464 | -0.0236 | 0.2228 | 1,248.5724 | 0.149286 | -402.006205 | -401.997963 | -401.997019 | -402.03972 | 31.177 | CC(O)C1=CN=CC=C1 | CC(O)c1cccnc1 | false | CC(C)C1CCCCC1 | c1ccncc1 | 123.155 | 34.8708 | 1.1349 | 2 | 1 |
27,133 | 2.7323 | 1.3586 | 1.06523 | 2.1085 | 70.28 | -0.2048 | 0.0193 | 0.2242 | 1,128.329 | 0.112757 | -453.957241 | -453.948663 | -453.947719 | -453.991445 | 30.701 | OC1=C(NC=N)OC=C1 | N=CNc1occc1O | false | CCCC1CCCC1C | c1ccoc1 | 126.115 | 32.7792 | 1.00417 | 3 | 3 |
47,169 | 2.41019 | 1.90436 | 1.11867 | 4.1631 | 75.43 | -0.2195 | 0.0022 | 0.2218 | 1,052.8784 | 0.138884 | -418.010453 | -418.003012 | -418.002068 | -418.04246 | 28.78 | O=C1NCC=C2CNC12 | O=C1NCC=C2CNC12 | true | CC1CCCC2CCC12 | O=C1NCC=C2CNC12 | 124.143 | 32.8834 | -0.9856 | 2 | 2 |
29,884 | 3.3036 | 1.40124 | 0.99003 | 7.463 | 71.73 | -0.2267 | -0.0171 | 0.2096 | 1,119.2785 | 0.113932 | -454.002697 | -453.994787 | -453.993843 | -454.035298 | 29.275 | CN1C=NC(=O)C=C1O | Cn1cnc(=O)cc1O | false | CC1CCC(C)C(C)C1 | O=c1cc[nH]cn1 | 126.115 | 31.1428 | -0.5141 | 4 | 1 |
31,960 | 4.73888 | 0.88824 | 0.78952 | 2.2294 | 80.04 | -0.1928 | 0.0505 | 0.2433 | 1,496.8104 | 0.159927 | -419.251081 | -419.241723 | -419.240779 | -419.285767 | 33.508 | CCC1=CN=C(N1)OC | CCc1cnc(OC)[nH]1 | false | CCC1CCC(CC)C1 | c1c[nH]cn1 | 126.159 | 34.5177 | 0.9807 | 2 | 1 |
1,754 | 5.07931 | 1.70906 | 1.44845 | 2.4831 | 64.79 | -0.2347 | 0.0813 | 0.316 | 901.8656 | 0.159133 | -326.942959 | -326.934751 | -326.933807 | -326.975337 | 29.251 | COCC1(C)CN1 | COCC1(C)CN1 | true | CCCC1(C)CC1 | C1CN1 | 101.149 | 28.2837 | -0.0053 | 2 | 1 |
76,445 | 2.32728 | 1.19095 | 1.11783 | 2.5038 | 76.63 | -0.2294 | 0.027 | 0.2564 | 1,240.5688 | 0.168523 | -440.29258 | -440.282215 | -440.281271 | -440.327658 | 37.586 | CC1C(O)C1(C)NC=O | CC1C(O)C1(C)NC=O | true | CCCC1(C)C(C)C1C | C1CC1 | 129.159 | 32.7755 | -0.4983 | 2 | 2 |
45,845 | 2.31293 | 1.7023 | 1.04741 | 3.232 | 71.77 | -0.2592 | -0.0342 | 0.225 | 1,093.9644 | 0.12613 | -437.960464 | -437.952849 | -437.951905 | -437.992905 | 28.926 | O=C1CC=CCC(=O)N1 | O=C1CC=CCC(=O)N1 | true | CC1CCCCC(C)C1 | O=C1CC=CCC(=O)N1 | 125.127 | 31.5237 | -0.0208 | 2 | 1 |
75,117 | 2.82452 | 1.24669 | 0.9818 | 3.9438 | 82.29 | -0.2281 | 0.016 | 0.244 | 1,258.9287 | 0.17248 | -403.201233 | -403.192492 | -403.191547 | -403.234671 | 33.46 | CC1=CCC(=O)NCC1 | CC1=CCC(=O)NCC1 | true | CC1CCCC(C)CC1 | O=C1CC=CCCN1 | 125.171 | 36.0007 | 0.8427 | 1 | 1 |
78,811 | 1.87005 | 1.77427 | 1.72815 | 2.367 | 77.82 | -0.232 | 0.0623 | 0.2943 | 1,016.194 | 0.169871 | -403.081357 | -403.072509 | -403.071565 | -403.114781 | 33.983 | CC1C2C3N2C(C)C13O | CC1C2C3N2C(C)C13O | true | CC1C2C3C(C)C1(C)C23 | C1C2CN3C1C23 | 125.171 | 32.9908 | -0.1779 | 2 | 1 |
82,438 | 2.52188 | 1.85056 | 1.25864 | 3.8602 | 65.48 | -0.2643 | 0.0169 | 0.2812 | 980.48 | 0.125083 | -475.01063 | -475.003127 | -475.002183 | -475.042685 | 28.836 | OC1C2OC2COC1=N | N=C1OCC2OC2C1O | false | CC1CCC2CC2C1C | N=C1CC2OC2CO1 | 129.115 | 28.3465 | -0.87783 | 4 | 2 |
114,302 | 2.36151 | 1.39533 | 1.05921 | 2.4095 | 77.59 | -0.2317 | 0.0283 | 0.26 | 1,169.0573 | 0.146657 | -401.852097 | -401.843302 | -401.842358 | -401.885699 | 33.05 | OCC1CN2C(C#C)C12 | C#CC1C2C(CO)CN12 | false | CCC1CC2C(CC)C12 | C1CN2CC12 | 123.155 | 33.6908 | -0.7055 | 2 | 1 |
52,512 | 2.83162 | 0.9391 | 0.83692 | 2.7685 | 83.24 | -0.2503 | -0.0479 | 0.2024 | 1,495.1788 | 0.153856 | -423.022903 | -423.011551 | -423.010607 | -423.06185 | 39.028 | CC#CC(=O)C(C)(C)O | CC#CC(=O)C(C)(C)O | true | CCCC(C)C(C)(C)C | 126.155 | 34.7548 | 0.3497 | 2 | 1 | |
60,728 | 2.40984 | 1.22242 | 0.90878 | 0.884 | 78.35 | -0.2508 | -0.0486 | 0.2021 | 1,323.4315 | 0.156434 | -423.047252 | -423.037411 | -423.036466 | -423.083111 | 34.554 | CC(C=O)C(=O)C1CC1 | CC(C=O)C(=O)C1CC1 | true | CCC(C)C(C)C1CC1 | C1CC1 | 126.155 | 32.959 | 0.8005 | 2 | 0 |
15,619 | 3.23121 | 1.68754 | 1.14029 | 2.4377 | 71.78 | -0.2199 | 0.0289 | 0.2488 | 1,037.7034 | 0.152535 | -384.939589 | -384.930642 | -384.929698 | -384.974637 | 30.877 | CC1=C(CO)COC1 | CC1=C(CO)COC1 | true | CCC1CCCC1C | C1=CCOC1 | 114.144 | 30.6048 | 0.3254 | 2 | 1 |
107,065 | 3.93704 | 1.11272 | 0.99475 | 1.1069 | 78.95 | -0.2475 | 0.0869 | 0.3344 | 1,277.1591 | 0.181783 | -424.210712 | -424.201637 | -424.200693 | -424.244285 | 34.369 | COC12CC1C(C)OC2 | COC12COC(C)C1C2 | false | CCC12CCC(C)C1C2 | C1OCC2CC12 | 128.171 | 33.261 | 0.8102 | 2 | 0 |
97,660 | 2.91196 | 0.81169 | 0.70182 | 1.4359 | 94.21 | -0.2167 | 0.0439 | 0.2606 | 1,736.2408 | 0.191358 | -367.167504 | -367.156543 | -367.155599 | -367.205578 | 39.028 | CCC#CC1(C)CN1C | CCC#CC1(C)CN1C | true | CCCCC1(C)CC1C | C1CN1 | 123.199 | 39.102 | 1.1039 | 1 | 0 |
44,802 | 2.84381 | 1.51955 | 1.16562 | 2.8912 | 73.48 | -0.2343 | -0.0257 | 0.2086 | 1,066.0746 | 0.136507 | -417.944971 | -417.937077 | -417.936133 | -417.978012 | 29.733 | O=C1CC2NC12C1CN1 | O=C1CC2NC12C1CN1 | true | CC1CC2CC12C1CC1 | O=C1CC2NC12C1CN1 | 124.143 | 31.0694 | -1.3584 | 3 | 2 |
86,756 | 2.89439 | 1.17145 | 0.94639 | 3.76 | 82.83 | -0.2381 | 0.0006 | 0.2387 | 1,286.9116 | 0.159491 | -382.095162 | -382.086027 | -382.085083 | -382.129092 | 33.885 | CC1NC(C=C1C)C#N | CC1=CC(C#N)NC1C | false | CCC1CC(C)C(C)C1 | C1=CCNC1 | 122.171 | 35.7557 | 0.81658 | 2 | 1 |
3,605 | 4.92819 | 2.25016 | 1.8935 | 2.837 | 56.55 | -0.2327 | 0.0828 | 0.3156 | 702.298 | 0.12489 | -345.606444 | -345.599788 | -345.598844 | -345.636975 | 25.074 | OC1CC1C1CO1 | OC1CC1C1CO1 | true | CC1CC1C1CC1 | C1CC1C1CO1 | 100.117 | 23.8538 | -0.234 | 2 | 1 |
33,426 | 2.66677 | 1.13617 | 0.84048 | 1.1427 | 80.63 | -0.2545 | 0.0074 | 0.2619 | 1,356.4565 | 0.131762 | -384.577311 | -384.567806 | -384.566862 | -384.61243 | 34.836 | C#CC(OC1CC1)C#C | C#CC(C#C)OC1CC1 | false | CCC(CC)CC1CC1 | C1CC1 | 120.151 | 35.561 | 0.8004 | 1 | 0 |
69,459 | 3.7661 | 1.22782 | 1.09797 | 3.4806 | 72.63 | -0.2506 | -0.0301 | 0.2205 | 1,139.0954 | 0.147117 | -439.072167 | -439.063769 | -439.062825 | -439.105504 | 31.035 | CC12COC(C=O)C1N2 | CC12COC(C=O)C1N2 | true | CCC1CCC2(C)CC12 | C1OCC2NC12 | 127.143 | 31.1327 | -0.6854 | 3 | 1 |
7,664 | 3.87387 | 1.71386 | 1.40945 | 1.4198 | 75.53 | -0.253 | 0.0764 | 0.3293 | 961.233 | 0.176541 | -348.952724 | -348.944617 | -348.943673 | -348.98437 | 32.264 | CC1C2CC1C2(C)O | CC1C2CC1C2(C)O | true | CC1C2CC1C2(C)C | C1C2CC1C2 | 112.172 | 31.3848 | 1.0232 | 1 | 1 |
13,702 | 5.37483 | 0.86079 | 0.78863 | 1.5323 | 83.09 | -0.2185 | 0.0398 | 0.2582 | 1,503.8739 | 0.163973 | -327.872951 | -327.863581 | -327.862637 | -327.908244 | 32.921 | CCC#CC1CN1C | CCC#CC1CN1C | true | CCCCC1CC1C | C1CN1 | 109.172 | 34.485 | 0.7138 | 1 | 0 |
3,000 | 6.52104 | 1.77825 | 1.51661 | 2.8746 | 59.13 | -0.241 | 0.0411 | 0.2821 | 822.9582 | 0.125167 | -341.842686 | -341.834953 | -341.834009 | -341.875755 | 26.171 | CNC(=O)N1CC1 | CNC(=O)N1CC1 | true | CCC(C)C1CC1 | C1CN1 | 100.121 | 26.0287 | -0.3586 | 1 | 1 |
38,664 | 2.96699 | 1.78209 | 1.46949 | 1.5822 | 78.01 | -0.2272 | 0.0183 | 0.2455 | 951.6375 | 0.162359 | -385.889564 | -385.882772 | -385.881827 | -385.920666 | 28.181 | C1C2OC3C=CCC3C12 | C1=CC2OC3CC3C2C1 | false | C1CC2CC3CC3C2C1 | C1=CC2OC3CC3C2C1 | 122.167 | 34.015 | 1.3498 | 1 | 0 |
104,459 | 2.44342 | 1.32029 | 1.21388 | 1.8752 | 81.39 | -0.2384 | 0.0776 | 0.316 | 1,200.144 | 0.205715 | -425.430509 | -425.421006 | -425.420062 | -425.464639 | 36.428 | COC1(C)CCOCC1 | COC1(C)CCOCC1 | true | CCC1(C)CCCCC1 | C1CCOCC1 | 130.187 | 35.467 | 1.2019 | 2 | 0 |
36,076 | 4.00198 | 1.14627 | 1.14015 | 1.2184 | 80.36 | -0.2267 | 0.0471 | 0.2738 | 1,145.3192 | 0.147814 | -364.699477 | -364.691679 | -364.690735 | -364.732099 | 30.465 | C#CCC12C3CN1CC23 | C#CCC12C3CN1CC32 | false | CCCC12C3CC1C2C3 | C1C2C3CN1C23 | 119.167 | 34.734 | 0.3237 | 1 | 0 |
122,119 | 3.09093 | 0.73066 | 0.62213 | 3.4852 | 84.52 | -0.2433 | -0.0151 | 0.2282 | 1,885.4129 | 0.201948 | -425.436753 | -425.425256 | -425.424312 | -425.474907 | 39.312 | CCOCC(CC)C=O | CCOCC(C=O)CC | false | CCCCC(CC)CC | 130.187 | 36.338 | 1.248 | 2 | 0 | |
70,627 | 2.42771 | 1.87513 | 1.32151 | 1.6552 | 74.58 | -0.2346 | 0.0835 | 0.3181 | 1,009.0111 | 0.160021 | -423.006278 | -422.998571 | -422.997627 | -423.037986 | 31.473 | OC12CC1CCC21CO1 | OC12CC1CCC21CO1 | true | CC12CC1CCC21CC1 | C1CC2(CO2)C2CC12 | 126.155 | 30.9738 | 0.3002 | 2 | 1 |
86,387 | 2.41552 | 1.42847 | 1.07938 | 1.4798 | 85.02 | -0.2511 | 0.0773 | 0.3285 | 1,229.5881 | 0.205771 | -388.300805 | -388.29139 | -388.290446 | -388.334254 | 37.01 | CC1CC(O)C2CC12C | CC1CC(O)C2CC12C | true | CC1CC(C)C2(C)CC12 | C1CC2CC2C1 | 126.199 | 36.0018 | 1.4133 | 1 | 1 |
126,348 | 2.86998 | 1.35333 | 0.93017 | 4.4719 | 80.31 | -0.2263 | -0.0423 | 0.1839 | 1,234.1022 | 0.137626 | -414.20322 | -414.194768 | -414.193824 | -414.237413 | 30.714 | CCC1=NC(=N)C=NN1 | CCc1nc(=N)cn[nH]1 | false | CCC1CCCC(C)C1 | N=c1cn[nH]cn1 | 124.147 | 31.6154 | -0.15343 | 3 | 2 |
103,220 | 3.70123 | 1.25585 | 1.11838 | 2.7192 | 74.15 | -0.2285 | 0.061 | 0.2895 | 1,138.7825 | 0.157475 | -422.928435 | -422.920195 | -422.919251 | -422.961084 | 32.343 | CCC1(O)C2C3OC2C13 | CCC1(O)C2C3OC2C31 | false | CCC1(C)C2C3CC2C31 | C1C2C3OC2C13 | 126.155 | 30.8818 | 0.1545 | 2 | 1 |
54,340 | 1.91822 | 1.72531 | 1.24005 | 2.6749 | 69.66 | -0.2627 | -0.0515 | 0.2112 | 1,074.509 | 0.121945 | -437.891589 | -437.882424 | -437.88148 | -437.926505 | 31.791 | CC(=O)C1(CCO1)C#N | CC(=O)C1(C#N)CCO1 | false | CCC1(C(C)C)CCC1 | C1COC1 | 125.127 | 29.594 | 0.25808 | 3 | 0 |
125,187 | 3.39228 | 1.642 | 1.11414 | 5.0646 | 76.19 | -0.1907 | -0.0157 | 0.175 | 1,024.0249 | 0.115229 | -412.993375 | -412.9859 | -412.984955 | -413.025553 | 28.121 | CC1=C2N=NNC2=CN1 | Cc1[nH]cc2[nH]nnc12 | false | CC1CCC2CCCC12 | c1[nH]cc2[nH]nnc12 | 122.131 | 32.9764 | 0.59442 | 2 | 2 |
50,249 | 3.05728 | 1.37736 | 1.09772 | 3.8435 | 68.62 | -0.2565 | -0.0072 | 0.2493 | 1,075.0253 | 0.113357 | -453.935943 | -453.928482 | -453.927537 | -453.968713 | 27.301 | N=C1OC2CN(C=O)C12 | N=C1OC2CN(C=O)C12 | true | CCC1CC2CC(C)C12 | N=C1OC2CNC12 | 126.115 | 29.1577 | -0.79693 | 3 | 1 |
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