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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
109,365 | 2.61716 | 1.49368 | 0.99141 | 0.9268 | 78.1 | -0.2194 | -0.0264 | 0.193 | 1,191.2187 | 0.149615 | -435.291945 | -435.283313 | -435.282368 | -435.325445 | 31.722 | CNC1=NCCOC1=N | CNC1=NCCOC1=N | true | CCC1CCCCC1C | N=C1C=NCCO1 | 127.147 | 35.0404 | -0.38823 | 4 | 2 |
105,832 | 2.46648 | 1.45741 | 1.17461 | 3.3423 | 72.95 | -0.2494 | -0.0312 | 0.2182 | 1,117.771 | 0.146414 | -439.052793 | -439.043958 | -439.043014 | -439.08631 | 32.871 | CC1N2CC(=O)C12CO | CC1N2CC(=O)C12CO | true | CCC12C(C)CC1C2C | O=C1CN2CC12 | 127.143 | 30.9918 | -0.9957 | 3 | 1 |
32,447 | 3.11367 | 1.21968 | 0.89029 | 1.1326 | 80.08 | -0.1817 | 0.0583 | 0.24 | 1,307.9088 | 0.158795 | -419.230194 | -419.220096 | -419.219152 | -419.265587 | 35.937 | COC1=CNC(N)=C1C | COc1c[nH]c(N)c1C | false | CCC1CCC(C)C1C | c1cc[nH]c1 | 126.159 | 36.4941 | 0.91392 | 2 | 2 |
118,160 | 3.93454 | 0.77759 | 0.6852 | 3.2692 | 75.75 | -0.2431 | 0.0749 | 0.318 | 1,662.6224 | 0.181014 | -461.321444 | -461.311336 | -461.310392 | -461.357888 | 35.272 | COCC(O)C1COC1 | COCC(O)C1COC1 | true | CCCC(C)C1CCC1 | C1COC1 | 132.159 | 32.1918 | -0.3599 | 3 | 1 |
29,985 | 3.2881 | 1.64194 | 1.11025 | 3.3714 | 82.5 | -0.1885 | -0.0062 | 0.1823 | 1,065.2566 | 0.138641 | -380.911466 | -380.904029 | -380.903085 | -380.943437 | 28.459 | CN1C=NC2=C1C=CC2 | Cn1cnc2c1C=CC2 | false | CC1CCC2CCCC12 | C1=Cc2[nH]cnc2C1 | 120.155 | 35.946 | 0.9894 | 2 | 0 |
108,241 | 2.27595 | 1.5544 | 1.19031 | 2.6321 | 72.32 | -0.2196 | 0.0558 | 0.2754 | 1,124.1097 | 0.156321 | -460.097601 | -460.088031 | -460.087087 | -460.131797 | 34.977 | COC12COC1(C)C2O | COC12COC1(C)C2O | true | CCC12CCC1(C)C2C | C1OC2CC12 | 130.143 | 30.1038 | -0.465 | 3 | 1 |
8,886 | 3.68858 | 1.19691 | 0.97408 | 4.0418 | 69.5 | -0.2539 | 0.023 | 0.2769 | 1,243.2594 | 0.163929 | -402.239166 | -402.229325 | -402.228381 | -402.2745 | 34.215 | CCC(O)C(=O)NC | CCC(O)C(=O)NC | true | CCC(C)C(C)CC | 117.148 | 30.3645 | -0.4967 | 2 | 2 | |
58,650 | 1.81833 | 1.51593 | 1.15929 | 4.5346 | 79.75 | -0.278 | 0.0318 | 0.3098 | 1,198.554 | 0.168781 | -403.154814 | -403.144702 | -403.143758 | -403.189443 | 37.258 | CC(C)C1(CC1O)C#N | CC(C)C1(C#N)CC1O | false | CCC1(C(C)C)CC1C | C1CC1 | 125.171 | 33.5078 | 0.91698 | 2 | 1 |
130,412 | 3.17353 | 1.41071 | 1.00889 | 6.7384 | 73.87 | -0.2211 | -0.0314 | 0.1897 | 1,123.4683 | 0.127451 | -434.086631 | -434.079207 | -434.078263 | -434.118567 | 28.531 | [NH3+]CC1=C[N-]N=CC1=O | [NH3+]Cc1c[n-]ncc1=O | false | CCC1CCCCC1C | O=c1cc[n-]nc1 | 125.131 | 30.4191 | -1.8591 | 2 | 1 |
70,993 | 3.24273 | 1.60665 | 1.47771 | 2.1224 | 72.87 | -0.2295 | -0.0011 | 0.2284 | 934.057 | 0.135307 | -421.687409 | -421.680335 | -421.679391 | -421.718222 | 29.78 | OC12CC3(OCC13)C=C2 | OC12C=CC3(C1)OCC23 | false | CC12CCC3(CCC13)C2 | C1=CC23CC1C2CO3 | 124.139 | 30.8798 | 0.0762 | 2 | 1 |
22,499 | 3.23665 | 0.86984 | 0.7141 | 7.5115 | 80.58 | -0.2225 | -0.0681 | 0.1544 | 1,573.0006 | 0.158024 | -456.283565 | -456.273752 | -456.272808 | -456.318953 | 34.441 | C[NH2+]CCC(C=O)=N[O-] | C[NH2+]CCC(C=O)=N[O-] | true | CCCCC(CC)CC | 130.147 | 34.1994 | -1.2926 | 3 | 1 | |
76,829 | 2.3603 | 1.54448 | 1.24557 | 2.927 | 81.73 | -0.2346 | -0.0179 | 0.2166 | 1,118.8304 | 0.181854 | -387.090079 | -387.081207 | -387.080263 | -387.123869 | 34.197 | CC1C(C)C2C1CC2=O | CC1C(C)C2C(=O)CC12 | false | CC1CC2C(C)C(C)C12 | O=C1CC2CCC12 | 124.183 | 34.932 | 1.4774 | 1 | 0 |
109,267 | 3.21524 | 1.32276 | 1.04581 | 3.7417 | 76.24 | -0.2288 | 0.0149 | 0.2438 | 1,167.875 | 0.161514 | -419.197325 | -419.189264 | -419.18832 | -419.230323 | 30.409 | OCC1=NCC2CCN12 | OCC1=NCC2CCN12 | true | CCC1CCC2CCC12 | C1=NCC2CCN12 | 126.159 | 34.4988 | -0.5349 | 3 | 1 |
148 | 14.7497 | 3.94953 | 3.42803 | 3.2517 | 40.77 | -0.2555 | -0.0013 | 0.2542 | 383.6013 | 0.079595 | -247.192524 | -247.187626 | -247.186682 | -247.22031 | 16.197 | O=CN1CC1 | O=CN1CC1 | true | CCC1CC1 | C1CN1 | 71.079 | 17.637 | -0.5416 | 1 | 0 |
44,857 | 3.33944 | 1.65425 | 1.47736 | 2.6457 | 70.51 | -0.2329 | -0.0163 | 0.2166 | 922.3925 | 0.138522 | -421.838109 | -421.831694 | -421.830749 | -421.868765 | 26.775 | O=C1CC2OC1C1CC21 | O=C1CC2OC1C1CC21 | true | CC1CC2CC1C1CC21 | O=C1CC2OC1C1CC21 | 124.139 | 29.882 | 0.3627 | 2 | 0 |
83,451 | 2.89731 | 1.16437 | 1.03976 | 3.0765 | 75.92 | -0.26 | 0.0278 | 0.2878 | 1,204.0062 | 0.147747 | -401.931083 | -401.9225 | -401.921555 | -401.964762 | 32.12 | OC1C2CCC12CC#N | N#CCC12CCC1C2O | false | CCCC12CCC1C2C | C1CC2CC12 | 123.155 | 31.3938 | 0.67098 | 2 | 1 |
116,018 | 2.76592 | 1.28474 | 0.94438 | 3.4439 | 85.66 | -0.2355 | -0.0467 | 0.1888 | 1,295.4067 | 0.183461 | -387.13936 | -387.130501 | -387.129557 | -387.172984 | 33.749 | CCC1CCC=CC1=O | CCC1CCC=CC1=O | true | CCC1CCCCC1C | O=C1C=CCCC1 | 124.183 | 37.162 | 1.9317 | 1 | 0 |
70,922 | 3.6419 | 1.5467 | 1.33637 | 1.7117 | 75.75 | -0.2519 | 0.0074 | 0.2593 | 991.485 | 0.149145 | -401.878674 | -401.871695 | -401.87075 | -401.909597 | 28.76 | CC12CC3(C1)OC=NC23 | CC12CC3(C1)OC=NC23 | true | CC12CC3(CCCC13)C2 | C1=NC2C3CC2(C3)O1 | 123.155 | 33.437 | 0.966 | 2 | 0 |
41,785 | 2.63946 | 1.75696 | 1.2765 | 1.0869 | 72.66 | -0.2402 | 0.0187 | 0.2589 | 1,004.2761 | 0.150254 | -439.068889 | -439.061465 | -439.06052 | -439.101155 | 28.346 | C1OC2CCOC=NC12 | C1=NC2COC2CCO1 | false | C1CCC2CCC2CC1 | C1=NC2COC2CCO1 | 127.143 | 32.589 | 0.2024 | 3 | 0 |
42,680 | 3.26831 | 1.70742 | 1.28534 | 4.9349 | 67.49 | -0.2365 | -0.0934 | 0.1431 | 932.7536 | 0.102158 | -436.628011 | -436.621616 | -436.620671 | -436.658891 | 25.047 | O=C1C2C3CN2C3C1=O | O=C1C(=O)C2C3CN2C13 | false | CC1C(C)C2C3CC2C13 | O=C1C(=O)C2C3CN2C13 | 123.111 | 27.786 | -1.1792 | 3 | 0 |
126,146 | 3.6654 | 0.98335 | 0.82795 | 3.6986 | 77.16 | -0.2663 | -0.0353 | 0.2309 | 1,407.0657 | 0.15832 | -419.197243 | -419.188185 | -419.18724 | -419.231774 | 32.953 | CCC(C)C1=CON=N1 | CCC(C)c1conn1 | false | CCC(C)C1CCCC1 | c1conn1 | 126.159 | 33.004 | 1.5831 | 3 | 0 |
108,165 | 2.66888 | 1.49538 | 1.2346 | 1.8819 | 70.96 | -0.2437 | 0.0104 | 0.2542 | 1,073.464 | 0.147723 | -439.077463 | -439.068933 | -439.067989 | -439.110727 | 31.682 | CC1C2N=COC12CO | CC1C2N=COC12CO | true | CCC12CCCC1C2C | C1=NC2CC2O1 | 127.143 | 32.3458 | -0.2057 | 3 | 1 |
80,577 | 2.37147 | 1.55865 | 1.33847 | 2.2682 | 70.36 | -0.2176 | 0.0557 | 0.2733 | 1,042.9695 | 0.159631 | -460.150803 | -460.142468 | -460.141524 | -460.183088 | 33.451 | OC1C2CC(O)CC12O | OC1CC2C(O)C2(O)C1 | false | CC1CC2C(C)C2(C)C1 | C1CC2CC2C1 | 130.143 | 29.6874 | -1.1371 | 3 | 3 |
2,424 | 4.52509 | 3.36889 | 2.51927 | 1.046 | 57.02 | -0.2359 | 0.0623 | 0.2982 | 578.7199 | 0.113308 | -324.462733 | -324.457057 | -324.456113 | -324.491824 | 22.346 | CC12OC3C1NC23 | CC12OC3C1NC32 | false | CC12CC3C1CC32 | N1C2C3OC2C13 | 97.117 | 23.9897 | -0.5021 | 2 | 1 |
105,946 | 4.22015 | 1.25994 | 1.20471 | 1.4885 | 78.38 | -0.2384 | 0.0686 | 0.3071 | 1,089.8097 | 0.160569 | -385.80943 | -385.802095 | -385.801151 | -385.841335 | 29.521 | OCC12C3C1C1CC3C21 | OCC12C3C4CC3C1C42 | false | CCC12C3C4CC3C1C42 | C1C2C3C1C1C2C31 | 122.167 | 31.5858 | 0.4906 | 1 | 1 |
1,836 | 6.54357 | 2.28209 | 1.7108 | 2.3661 | 47.87 | -0.266 | -0.0096 | 0.2565 | 656.8511 | 0.080444 | -376.661483 | -376.655485 | -376.654541 | -376.691657 | 21.211 | O=C1CNC(=O)N1 | O=C1CNC(=O)N1 | true | CC1CCC(C)C1 | O=C1CNC(=O)N1 | 100.077 | 21.5414 | -1.1742 | 2 | 2 |
51,369 | 4.40179 | 1.00074 | 0.92393 | 4.4277 | 68.72 | -0.2282 | -0.0184 | 0.2098 | 1,243.9255 | 0.121388 | -437.774459 | -437.766505 | -437.765561 | -437.809043 | 29.153 | O=CCN1C2C3OC3C12 | O=CCN1C2C3OC3C21 | false | CCCC1C2C3CC3C12 | N1C2C1C1OC21 | 125.127 | 29.007 | -0.9809 | 3 | 0 |
79,823 | 2.0875 | 1.91979 | 1.65119 | 2.4432 | 76.92 | -0.2163 | 0.0677 | 0.284 | 976.1563 | 0.171854 | -403.112904 | -403.104869 | -403.103925 | -403.144794 | 32.358 | CC1N2C3CCC1(O)C23 | CC1N2C3CCC1(O)C32 | false | CC1C2C3CCC1(C)C32 | C1CC2C3C1CN23 | 125.171 | 33.0608 | -0.0338 | 2 | 1 |
120,204 | 3.84309 | 0.8974 | 0.82026 | 0.8393 | 73.09 | -0.2396 | 0.0623 | 0.3018 | 1,450.412 | 0.15747 | -460.067656 | -460.058659 | -460.057714 | -460.101982 | 32.919 | COCC1C2OC1C2O | COCC1C2OC1C2O | true | CCCC1C2CC1C2C | C1C2CC1O2 | 130.143 | 30.0338 | -0.6091 | 3 | 1 |
100,367 | 2.5635 | 1.11383 | 0.95373 | 1.554 | 71.39 | -0.2836 | -0.0062 | 0.2774 | 1,278.4571 | 0.133044 | -455.144483 | -455.134401 | -455.133457 | -455.179761 | 35.284 | CC(CO)(OC=N)C#N | CC(C#N)(CO)OC=N | false | CCCC(C)(CC)CC | 128.131 | 30.9725 | -0.11535 | 4 | 2 | |
116,708 | 3.49098 | 0.71155 | 0.62452 | 5.3923 | 81.9 | -0.2325 | -0.0094 | 0.2231 | 1,776.518 | 0.144767 | -439.072387 | -439.062578 | -439.061634 | -439.108725 | 33.606 | COC=NC1CC1C=O | COC=NC1CC1C=O | true | CCCCC1CC1CC | C1CC1 | 127.143 | 33.46 | 0.2485 | 3 | 0 |
69,657 | 4.2538 | 1.11191 | 1.04093 | 2.4984 | 75.32 | -0.2435 | 0.0709 | 0.3144 | 1,205.9758 | 0.158066 | -422.96781 | -422.959476 | -422.958532 | -423.001003 | 31.51 | CC12CC3(COC3)C1O2 | CC12CC3(COC3)C1O2 | true | CC12CC1C1(CCC1)C2 | C1OCC12CC1OC12 | 126.155 | 31.147 | 0.5642 | 2 | 0 |
45,665 | 3.24837 | 1.81897 | 1.43236 | 4.0852 | 66.75 | -0.2533 | -0.0464 | 0.2069 | 872.7772 | 0.101257 | -436.610329 | -436.603984 | -436.60304 | -436.641011 | 25.502 | O=C1CN=C2OC3C2C13 | O=C1CN=C2OC3C1C23 | false | CC1CCC2CC3C1C23 | O=C1CN=C2OC3C1C23 | 123.111 | 29.162 | -0.3876 | 3 | 0 |
70,999 | 2.91787 | 1.57274 | 1.41556 | 1.8504 | 83.01 | -0.24 | 0.0582 | 0.2982 | 1,035.7829 | 0.183842 | -386.991841 | -386.984279 | -386.983335 | -387.023164 | 31.725 | CC12CC3(COC13)CC2 | CC12CCC3(COC13)C2 | false | CC12CCC3(CCC13)C2 | C1CC23COC2C1C3 | 124.183 | 34.131 | 1.5754 | 1 | 0 |
102,438 | 2.11416 | 1.1416 | 0.8893 | 3.787 | 73.59 | -0.2827 | -0.0887 | 0.194 | 1,352.7399 | 0.144778 | -439.100759 | -439.090227 | -439.089283 | -439.137729 | 35.79 | CCC(CO)C(=O)C#N | CCC(CO)C(=O)C#N | true | CCC(C)C(CC)CC | 127.143 | 31.4868 | 0.09758 | 3 | 1 | |
82,536 | 2.26747 | 1.65342 | 1.35887 | 0.83 | 79.17 | -0.2338 | 0.0743 | 0.3081 | 1,073.3503 | 0.16955 | -403.087158 | -403.078309 | -403.077365 | -403.12017 | 33.929 | CC1N2CC3(CO3)C12C | CC1N2CC3(CO3)C12C | true | CC1C2CC3(CC3)C12C | C1C2N1CC21CO1 | 125.171 | 33.256 | 0.2318 | 2 | 0 |
38,110 | 2.78638 | 2.3409 | 1.64281 | 3.2196 | 76.26 | -0.2334 | -0.0082 | 0.2252 | 841.9669 | 0.139779 | -380.835749 | -380.829688 | -380.828744 | -380.865758 | 25.992 | C1N=C2NC3C=CC1C23 | C1=CC2NC3=NCC1C32 | false | C1CC2CC3CCC1C23 | C1=CC2NC3=NCC1C32 | 120.155 | 35.3457 | 0.1725 | 2 | 1 |
104,091 | 2.35958 | 1.37278 | 1.14075 | 1.3334 | 86.06 | -0.2374 | 0.0291 | 0.2665 | 1,230.9722 | 0.204843 | -388.308861 | -388.299101 | -388.298157 | -388.342803 | 37.979 | CCC1(O)CC=CC1C | CCC1(O)CC=CC1C | true | CCC1(C)CCCC1C | C1=CCCC1 | 126.199 | 38.1618 | 1.7235 | 1 | 1 |
78,847 | 2.80199 | 1.78711 | 1.47329 | 1.9194 | 73.17 | -0.2268 | 0.0735 | 0.3002 | 952.1015 | 0.148462 | -401.891158 | -401.8838 | -401.882856 | -401.922552 | 29.817 | CC12C3C4C3N1C2C4O | CC12C3C4C(O)C1N2C43 | false | CC1C2C3C2C2(C)C1C32 | C1C2C3C2N2C1C32 | 123.155 | 30.8068 | -0.568 | 2 | 1 |
54,182 | 3.37466 | 1.1107 | 0.9834 | 2.8122 | 67.2 | -0.2567 | -0.0567 | 0.2001 | 1,200.5552 | 0.121375 | -475.045943 | -475.036629 | -475.035685 | -475.08018 | 33.334 | CC1(OC1C=O)C(N)=O | CC1(C(N)=O)OC1C=O | false | CCC1CC1(C)C(C)C | C1CO1 | 129.115 | 28.5364 | -1.1719 | 3 | 1 |
475 | 3.88714 | 3.62397 | 2.64105 | 1.3293 | 60.42 | -0.2104 | 0.0826 | 0.293 | 607.6457 | 0.153308 | -251.727102 | -251.719552 | -251.718607 | -251.758017 | 26.797 | CC1C(C)N1C | CC1C(C)N1C | true | CC1C(C)C1C | C1CN1 | 85.15 | 26.687 | 0.7088 | 1 | 0 |
68,035 | 2.03664 | 1.68985 | 1.38416 | 2.2625 | 78.55 | -0.2416 | 0.0688 | 0.3105 | 1,080.4579 | 0.180077 | -424.17605 | -424.166222 | -424.165278 | -424.210083 | 37.777 | CC1(C)C2(O)CC1(O)C2 | CC1(C)C2(O)CC1(O)C2 | true | CC12CC(C)(C1)C2(C)C | C1C2CC1C2 | 128.171 | 32.9146 | 0.2822 | 2 | 2 |
17,011 | 6.41014 | 1.40406 | 1.34472 | 1.3804 | 63.13 | -0.2672 | -0.0152 | 0.252 | 878.1395 | 0.096375 | -361.437052 | -361.430665 | -361.429721 | -361.467666 | 23.949 | N#CC1C2CC1C2=O | N#CC1C2CC1C2=O | true | CCC1C2CC1C2C | O=C1C2CC1C2 | 107.112 | 25.707 | 0.34498 | 2 | 0 |
73,868 | 2.2657 | 1.49872 | 0.97613 | 0.2205 | 93.88 | -0.2165 | 0.0236 | 0.2401 | 1,296.4924 | 0.205955 | -351.172253 | -351.162636 | -351.161692 | -351.206703 | 36.597 | CC1=C(C)CC=CCC1 | CC1=C(C)CCC=CC1 | false | CC1CCCCCC1C | C1=CCCC=CC1 | 122.211 | 41.365 | 3.0629 | 0 | 0 |
69,518 | 2.32377 | 1.66213 | 1.31949 | 1.4445 | 75.3 | -0.2019 | 0.0611 | 0.263 | 1,055.6359 | 0.156677 | -422.946123 | -422.937161 | -422.936217 | -422.978945 | 35.217 | CC12CC1C1(O)CC21O | CC12CC1C1(O)CC21O | true | CC12CC1C1(C)CC21C | C1C2C1C1CC21 | 126.155 | 30.7306 | -0.1079 | 2 | 2 |
80,589 | 3.63667 | 1.0902 | 0.98481 | 3.4915 | 76.16 | -0.2339 | -0.0165 | 0.2175 | 1,274.1034 | 0.156687 | -422.998968 | -422.989767 | -422.988823 | -423.033519 | 33.395 | CC1C2OC(C12)C(C)=O | CC(=O)C1OC2C(C)C12 | false | CC(C)C1CC2C(C)C12 | C1OC2CC12 | 126.155 | 31.996 | 0.6087 | 2 | 0 |
120,075 | 5.51419 | 0.85147 | 0.84321 | 0.9404 | 84.38 | -0.2497 | 0.0888 | 0.3385 | 1,469.0635 | 0.182648 | -386.99827 | -386.989975 | -386.989031 | -387.031775 | 31.575 | COCC1C2C3CC2C13 | COCC1C2C3CC2C13 | true | CCCC1C2C3CC2C13 | C1C2C3CC2C13 | 124.183 | 33.943 | 1.1447 | 1 | 0 |
22,323 | 3.48585 | 1.1632 | 0.88163 | 3.9552 | 79.54 | -0.2282 | -0.0652 | 0.163 | 1,268.512 | 0.123147 | -437.882304 | -437.873788 | -437.872844 | -437.915584 | 31.391 | CC1=CC(=O)C(C1)=NO | CC1=CC(=O)C(=NO)C1 | false | CCC1CC(C)CC1C | N=C1CC=CC1=O | 125.127 | 32.6025 | 0.7357 | 3 | 1 |
86,236 | 2.24613 | 1.33204 | 0.92852 | 4.6556 | 76.94 | -0.2302 | 0.0347 | 0.2649 | 1,279.8608 | 0.159747 | -419.214762 | -419.205598 | -419.204654 | -419.249433 | 33.416 | CN1CC(O)C(C1)C#N | CN1CC(O)C(C#N)C1 | false | CCC1CC(C)CC1C | C1CCNC1 | 126.159 | 32.6068 | -0.56752 | 3 | 1 |
80,275 | 2.51658 | 1.50596 | 1.24143 | 3.5338 | 71.67 | -0.2409 | 0.0251 | 0.2661 | 1,071.6719 | 0.147323 | -439.114552 | -439.105881 | -439.104937 | -439.147687 | 32.929 | CC12CC(=O)NC1C2O | CC12CC(=O)NC1C2O | true | CC1CC2C(C)C2(C)C1 | O=C1CC2CC2N1 | 127.143 | 30.6615 | -0.7443 | 2 | 2 |
106,088 | 3.22552 | 1.29327 | 1.186 | 2.8952 | 76.16 | -0.2332 | -0.0057 | 0.2275 | 1,117.8173 | 0.14765 | -401.905031 | -401.897067 | -401.896123 | -401.937825 | 30.345 | CCC12C3N1CC2C3=O | CCC12C3CN1C2C3=O | false | CCC12C3CC1C2C3C | O=C1C2CN3C1C23 | 123.155 | 32.013 | 0.0319 | 2 | 0 |
105,185 | 1.99416 | 1.50561 | 1.01506 | 4.1035 | 76.64 | -0.2375 | 0.0355 | 0.273 | 1,237.553 | 0.170616 | -440.309783 | -440.300088 | -440.299144 | -440.344039 | 36.592 | CC1CC1(CO)C(N)=O | CC1CC1(CO)C(N)=O | true | CCC1(C(C)C)CC1C | C1CC1 | 129.159 | 32.4942 | -0.5098 | 2 | 2 |
124,060 | 3.88757 | 1.67036 | 1.17698 | 4.0046 | 63.08 | -0.238 | -0.0554 | 0.1826 | 922.4622 | 0.078498 | -468.781559 | -468.774824 | -468.77388 | -468.813237 | 24.071 | C1OC=NC2=C1ON=N2 | C1=Nc2nnoc2CO1 | false | C1CCC2CCCC2C1 | C1=Nc2nnoc2CO1 | 125.087 | 27.239 | 0.2596 | 5 | 0 |
37,498 | 3.48307 | 2.31334 | 1.92688 | 3.8108 | 66.96 | -0.2011 | -0.0645 | 0.1366 | 735.8251 | 0.113578 | -416.635542 | -416.629887 | -416.628943 | -416.665002 | 24.891 | N1C2C3C1C1N=C3OC21 | N1=C2OC3C1C1NC3C21 | false | C1C2CC3C1C1CC3C21 | N1=C2OC3C1C1NC3C21 | 122.127 | 30.2977 | -0.8639 | 3 | 1 |
7,583 | 3.11059 | 1.57776 | 1.49124 | 2.9089 | 70.28 | -0.2359 | 0.067 | 0.3028 | 986.2325 | 0.175083 | -386.125478 | -386.116344 | -386.115399 | -386.158894 | 33.892 | CC(O)C1(C)CCO1 | CC(O)C1(C)CCO1 | true | CC(C)C1(C)CCC1 | C1COC1 | 116.16 | 30.6548 | 0.5462 | 2 | 1 |
74,378 | 2.54268 | 1.28684 | 0.88958 | 3.9937 | 87.1 | -0.2079 | 0.0022 | 0.2101 | 1,321.116 | 0.172493 | -403.204703 | -403.196051 | -403.195107 | -403.23801 | 32.749 | CC1=CN(CCC1)C=O | CC1=CN(C=O)CCC1 | false | CCC1CCCC(C)C1 | C1=CNCCC1 | 125.171 | 35.761 | 1.1424 | 1 | 0 |
6,585 | 4.02114 | 1.78394 | 1.5676 | 1.5667 | 74.95 | -0.2326 | 0.0862 | 0.3189 | 915.1661 | 0.177197 | -349.000957 | -348.993309 | -348.992364 | -349.032071 | 30.861 | CC12CC(C)(C1)OC2 | CC12COC(C)(C1)C2 | false | CC12CCC(C)(C1)C2 | C1OC2CC1C2 | 112.172 | 31.698 | 1.5754 | 1 | 0 |
100,694 | 2.95322 | 0.79531 | 0.65409 | 3.1218 | 84.28 | -0.251 | 0.047 | 0.298 | 1,742.5041 | 0.179417 | -424.202868 | -424.191508 | -424.190564 | -424.240442 | 39.798 | CC#CC(C)C(O)CO | CC#CC(C)C(O)CO | true | CCCC(C)C(C)CC | 128.171 | 35.7066 | -0.001 | 2 | 2 | |
48,592 | 3.14833 | 1.59001 | 1.33997 | 3.2024 | 68.45 | -0.2394 | -0.0386 | 0.2007 | 960.6294 | 0.124466 | -437.815195 | -437.808143 | -437.807199 | -437.847207 | 27.463 | O=CC12CC(O1)C1NC21 | O=CC12CC(O1)C1NC12 | false | CCC12CC(C1)C1CC12 | C1C2OC1C1NC21 | 125.127 | 28.9967 | -0.933 | 3 | 1 |
115,180 | 2.24193 | 1.51738 | 1.10467 | 3.1782 | 70.46 | -0.2552 | -0.0377 | 0.2175 | 1,139.0775 | 0.159708 | -460.190834 | -460.182245 | -460.181301 | -460.224106 | 32.879 | OCC1CCC(=O)C1O | O=C1CCC(CO)C1O | false | CCC1CCC(C)C1C | O=C1CCCC1 | 130.143 | 30.8236 | -0.6813 | 3 | 2 |
66,244 | 2.45444 | 1.53571 | 1.29447 | 2.036 | 73.66 | -0.2399 | 0.0837 | 0.3237 | 1,080.4827 | 0.171626 | -440.257656 | -440.249033 | -440.248089 | -440.291187 | 32.43 | CC1(COCO1)C1CN1 | CC1(C2CN2)COCO1 | false | CC1(C2CC2)CCCC1 | C1OCC(C2CN2)O1 | 129.159 | 32.0997 | -0.2788 | 3 | 1 |
89,833 | 3.2734 | 1.26091 | 0.99776 | 3.7628 | 73.56 | -0.2422 | 0.0299 | 0.2721 | 1,193.569 | 0.147611 | -439.111105 | -439.102628 | -439.101683 | -439.144563 | 31.231 | CN1CC2(CO2)CC1=O | CN1CC2(CO2)CC1=O | true | CC1CC2(CC2)CC1C | O=C1CC2(CN1)CO2 | 127.143 | 30.937 | -0.3825 | 2 | 0 |
89,561 | 4.84433 | 0.87244 | 0.85799 | 2.798 | 79.08 | -0.2368 | 0.0764 | 0.3132 | 1,437.908 | 0.181109 | -424.204584 | -424.195457 | -424.194513 | -424.238815 | 34.992 | CC1CC2(CC(O)C2)O1 | CC1CC2(CC(O)C2)O1 | true | CC1CC2(C1)CC(C)C2 | C1CC2(C1)CCO2 | 128.171 | 33.1358 | 0.6887 | 2 | 1 |
69,552 | 2.67559 | 1.5528 | 1.36209 | 3.0684 | 78.88 | -0.2225 | 0.0674 | 0.2899 | 1,065.6513 | 0.170404 | -403.078123 | -403.0698 | -403.068856 | -403.110386 | 32.912 | CC12NC1C1(C)COC21 | CC12COC1C1(C)NC21 | false | CC12CCC1C1(C)CC21 | C1OC2C1C1NC12 | 125.171 | 33.1757 | 0.1356 | 2 | 1 |
74,767 | 4.14639 | 1.1397 | 1.06056 | 2.0539 | 80.83 | -0.2331 | -0.0063 | 0.2268 | 1,177.9529 | 0.134562 | -384.609313 | -384.601268 | -384.600323 | -384.641699 | 31.274 | CC1=CC2OC1C2C#C | C#CC1C2C=C(C)C1O2 | false | CCC1C2CC(C)C1C2 | C1=CC2CC1O2 | 120.151 | 34.741 | 0.9631 | 1 | 0 |
30,961 | 2.46307 | 1.38434 | 0.92101 | 3.739 | 74.65 | -0.1761 | 0.0494 | 0.2254 | 1,249.6297 | 0.137196 | -451.335558 | -451.326471 | -451.325527 | -451.369398 | 33.53 | CNC1=C(N)OC(=N)N1 | CNc1[nH]c(=N)oc1N | false | CCC1CC(C)CC1C | N=c1[nH]cco1 | 128.135 | 32.8725 | -0.28893 | 4 | 4 |
109,558 | 2.32586 | 1.37993 | 0.94778 | 4.6222 | 76.99 | -0.2497 | 0.0288 | 0.2785 | 1,273.8121 | 0.170177 | -440.309682 | -440.299754 | -440.29881 | -440.344712 | 35.389 | CC1C(CO)C(=O)N1C | CC1C(CO)C(=O)N1C | true | CCC1C(C)C(C)C1C | O=C1CCN1 | 129.159 | 32.8078 | -0.5446 | 2 | 1 |
125,942 | 4.48925 | 1.30506 | 1.06107 | 5.4614 | 67.04 | -0.2611 | -0.0394 | 0.2216 | 1,082.8817 | 0.113544 | -453.9028 | -453.895729 | -453.894784 | -453.934791 | 26.89 | CC1CC2=NON=C2O1 | CC1Cc2nonc2O1 | false | CC1CC2CCCC2C1 | C1Cc2nonc2O1 | 126.115 | 28.092 | 0.393 | 4 | 0 |
46,346 | 4.21472 | 0.75855 | 0.67987 | 6.5434 | 79.74 | -0.2686 | -0.0499 | 0.2186 | 1,542.8068 | 0.089585 | -415.611676 | -415.60346 | -415.602516 | -415.645606 | 28.597 | O=C1NCC1C#CC#N | N#CC#CC1CNC1=O | false | CCCCC1CCC1C | O=C1CCN1 | 120.111 | 29.8887 | -0.74062 | 2 | 1 |
23,589 | 3.57472 | 1.4315 | 1.36071 | 1.5204 | 71 | -0.2345 | 0.0059 | 0.2404 | 973.5809 | 0.126327 | -437.83054 | -437.82389 | -437.822945 | -437.861497 | 27.171 | ON=C1C2C3CC1OC23 | ON=C1C2CC3C(O2)C13 | false | CCC1C2CC3C(C2)C13 | N=C1C2CC3C(O2)C13 | 125.127 | 29.4795 | 0.2337 | 3 | 1 |
131,836 | 2.78064 | 1.34045 | 1.07764 | 0.7061 | 67.58 | -0.2109 | 0.0084 | 0.2193 | 1,128.4253 | 0.124611 | -471.19926 | -471.190679 | -471.189735 | -471.233835 | 30.422 | OCCN1N=COC1=N | N=c1ocnn1CCO | false | CCCC1CCCC1C | N=c1[nH]nco1 | 129.119 | 27.4335 | -1.05213 | 5 | 2 |
54,616 | 4.03215 | 1.04469 | 0.83839 | 3.9986 | 77.7 | -0.2577 | -0.084 | 0.1737 | 1,312.3237 | 0.123709 | -437.929179 | -437.920766 | -437.919822 | -437.962926 | 30.279 | CC(=O)C1=CC(=N)OC1 | CC(=O)C1=CC(=N)OC1 | true | CC1CCC(C(C)C)C1 | N=C1C=CCO1 | 125.127 | 32.4427 | 0.50927 | 3 | 1 |
790 | 10.15061 | 3.99473 | 2.86659 | 2.5588 | 33.31 | -0.3005 | -0.0778 | 0.2227 | 397.7928 | 0.038285 | -353.283458 | -353.279122 | -353.278177 | -353.311065 | 14.948 | OC1=NON=N1 | Oc1nnon1 | false | CC1CCCC1 | c1nnon1 | 87.038 | 13.7578 | -0.8298 | 5 | 1 |
55,946 | 4.17131 | 1.01217 | 0.9227 | 6.1636 | 71.93 | -0.2459 | 0.0271 | 0.273 | 1,268.9585 | 0.149195 | -439.075353 | -439.067586 | -439.066642 | -439.10812 | 29.986 | [O-]C(=O)CC1[NH2+]C2CC12 | O=C([O-])CC1[NH2+]C2CC12 | false | CC(C)CC1CC2CC12 | C1[NH2+]C2CC12 | 127.143 | 27.2324 | -2.5395 | 2 | 1 |
6,665 | 6.01752 | 0.91823 | 0.86536 | 4.9146 | 63.67 | -0.2549 | 0.0108 | 0.2657 | 1,276.1686 | 0.117704 | -399.786082 | -399.777665 | -399.77672 | -399.819984 | 29.635 | [O-]C(=O)C[NH2+]CC#C | C#CC[NH2+]CC(=O)[O-] | false | CCCCCC(C)C | 113.116 | 25.4994 | -3.0671 | 2 | 1 | |
77,989 | 2.95375 | 1.25299 | 1.03848 | 4.3113 | 78.28 | -0.2671 | 0.0172 | 0.2842 | 1,176.2247 | 0.147475 | -401.936912 | -401.928153 | -401.927209 | -401.970086 | 32.968 | CC1C2C(O)CC12C#N | CC1C2C(O)CC12C#N | true | CCC12CC(C)C1C2C | C1CC2CC12 | 123.155 | 31.3238 | 0.52688 | 2 | 1 |
20,994 | 3.55375 | 2.17164 | 1.35951 | 3.4588 | 55.05 | -0.2159 | 0.0546 | 0.2706 | 830.6612 | 0.096215 | -431.938783 | -431.931235 | -431.930291 | -431.971179 | 26.69 | CN1C(O)=NN=C1O | Cn1c(O)nnc1O | false | CC1CCC(C)C1C | c1nnc[nH]1 | 115.092 | 24.3326 | -0.7737 | 5 | 2 |
96,822 | 2.84782 | 1.16285 | 0.98588 | 1.9328 | 74.67 | -0.257 | 0.0038 | 0.2608 | 1,238.9186 | 0.121569 | -437.832458 | -437.823063 | -437.822119 | -437.867203 | 33.177 | CN=C1OC(C#C)C1O | C#CC1OC(=NC)C1O | false | CCC1CC(CC)C1C | N=C1CCO1 | 125.127 | 33.0718 | -0.5924 | 3 | 1 |
42,875 | 3.02658 | 1.43605 | 1.41721 | 3.9918 | 65.14 | -0.2563 | -0.0473 | 0.2089 | 963.3689 | 0.113465 | -457.79736 | -457.790384 | -457.78944 | -457.828992 | 26.896 | O=C1C2CC1OC(=O)C2 | O=C1CC2CC(O1)C2=O | false | CC1CC2CC(C1)C2C | O=C1CC2CC(O1)C2=O | 126.111 | 27.611 | -0.1091 | 3 | 0 |
61,329 | 4.29898 | 0.61598 | 0.61381 | 3.9405 | 81.64 | -0.2702 | -0.0589 | 0.2113 | 1,774.0467 | 0.111442 | -416.811485 | -416.802021 | -416.801076 | -416.847211 | 31.891 | CN(CC#CC#N)C=O | CN(C=O)CC#CC#N | false | CCCCCC(C)CC | 122.127 | 32.083 | -0.39842 | 2 | 0 | |
66,579 | 3.34808 | 1.85078 | 1.5438 | 1.6326 | 78.46 | -0.1959 | -0.0348 | 0.1611 | 885.1449 | 0.136216 | -384.559851 | -384.553284 | -384.55234 | -384.59017 | 28.219 | OC12C3C1C1C3CC=C21 | OC12C3=CCC4C3C1C42 | false | CC12C3CCC4C3C1C42 | C1=C2C3C(C1)C1C2C31 | 120.151 | 31.6098 | 0.5532 | 1 | 1 |
39,796 | 3.53456 | 1.44922 | 1.18966 | 1.7413 | 73.37 | -0.2429 | 0.0665 | 0.3094 | 1,039.8132 | 0.136762 | -417.861234 | -417.854067 | -417.853123 | -417.892642 | 28.751 | C1NC11C2NC1C21CO1 | C1NC12C1NC2C12CO2 | false | C1C2C3(CC3)C1C21CC1 | C1NC12C1NC2C12CO2 | 124.143 | 30.1284 | -1.5486 | 3 | 2 |
32,800 | 3.22576 | 1.00984 | 0.78069 | 0.8771 | 79.94 | -0.1626 | 0.0564 | 0.219 | 1,461.1023 | 0.159366 | -419.226915 | -419.217268 | -419.216324 | -419.262464 | 35.19 | CCNC1=C(O)NC=C1 | CCNc1cc[nH]c1O | false | CCCC1CCCC1C | c1cc[nH]c1 | 126.159 | 36.6212 | 1.1521 | 2 | 3 |
81,132 | 3.43319 | 1.13215 | 1.01854 | 2.1696 | 74.23 | -0.2401 | 0.0527 | 0.2927 | 1,195.5279 | 0.133331 | -421.71815 | -421.709535 | -421.708591 | -421.751623 | 32.707 | OC1C2CC1(CC#C)O2 | C#CCC12CC(O1)C2O | false | CCCC12CC(C1)C2C | C1C2CC1O2 | 124.139 | 31.6778 | -0.0881 | 2 | 1 |
101,288 | 2.40015 | 1.18957 | 1.02411 | 3.8589 | 72.89 | -0.2682 | -0.0028 | 0.2654 | 1,252.641 | 0.144985 | -439.057011 | -439.047197 | -439.046253 | -439.093162 | 34.136 | COC(C)C1OC1C#N | COC(C)C1OC1C#N | true | CCC(C)C1CC1CC | C1CO1 | 127.143 | 30.745 | 0.31228 | 3 | 0 |
91,197 | 3.0193 | 1.37573 | 1.06928 | 1.3632 | 83.18 | -0.2371 | 0.0245 | 0.2616 | 1,168.639 | 0.185115 | -387.095175 | -387.087218 | -387.086274 | -387.127386 | 32.219 | OC1CC2C=CCCC12 | OC1CC2C=CCCC12 | true | CC1CC2CCCCC12 | C1=CC2CCC2CC1 | 124.183 | 35.9778 | 1.3334 | 1 | 1 |
74,146 | 2.44812 | 1.39852 | 1.0979 | 4.6837 | 79.22 | -0.2334 | -0.041 | 0.1924 | 1,169.9206 | 0.157135 | -423.074143 | -423.064764 | -423.063819 | -423.108062 | 35.27 | CC1=CC(=O)CC1(C)O | CC1=CC(=O)CC1(C)O | true | CC1CC(C)C(C)(C)C1 | O=C1C=CCC1 | 126.155 | 34.0048 | 0.6565 | 2 | 1 |
29,218 | 3.17549 | 1.38335 | 0.96722 | 5.1921 | 79.73 | -0.1852 | -0.021 | 0.1643 | 1,157.781 | 0.126641 | -434.097432 | -434.089428 | -434.088484 | -434.129611 | 31.579 | NC1=COC(=N)C=C1N | N=c1cc(N)c(N)co1 | false | CC1CCC(C)C(C)C1 | N=c1cccco1 | 125.131 | 33.3875 | -0.07653 | 4 | 3 |
58,967 | 2.66639 | 1.39478 | 1.18774 | 2.0366 | 74.18 | -0.2241 | 0.0518 | 0.2759 | 1,131.8942 | 0.170354 | -440.23183 | -440.222846 | -440.221902 | -440.265512 | 33.929 | CC(O)C12COC1CN2 | CC(O)C12COC1CN2 | true | CC(C)C12CCC1CC2 | C1OC2CNC12 | 129.159 | 32.1545 | -0.892 | 3 | 2 |
51,802 | 3.87633 | 1.02653 | 0.93032 | 2.5038 | 73.09 | -0.2493 | 0.0297 | 0.279 | 1,272.4255 | 0.149116 | -439.106962 | -439.09887 | -439.097926 | -439.14079 | 30.032 | O=CNC1CCC2OC12 | O=CNC1CCC2OC12 | true | CCCC1CCC2CC12 | C1CC2OC2C1 | 127.143 | 30.8827 | -0.3378 | 2 | 1 |
26,674 | 2.25189 | 1.57374 | 0.94103 | 2.1454 | 76.92 | -0.1707 | 0.0506 | 0.2213 | 1,226.8611 | 0.147999 | -435.291192 | -435.281179 | -435.280234 | -435.325693 | 36.437 | CC1=C(N)C(O)=C(N)N1 | Cc1[nH]c(N)c(O)c1N | false | CC1CC(C)C(C)C1C | c1cc[nH]c1 | 127.147 | 36.0193 | 0.19312 | 3 | 4 |
120,471 | 3.91876 | 0.80457 | 0.71495 | 1.3172 | 72.36 | -0.252 | -0.0312 | 0.2207 | 1,562.7157 | 0.157146 | -460.158045 | -460.148107 | -460.147163 | -460.19363 | 35.187 | OCCC1CC(O)C1=O | O=C1C(O)CC1CCO | false | CCCC1CC(C)C1C | O=C1CCC1 | 130.143 | 30.8236 | -0.6813 | 3 | 2 |
214 | 5.71227 | 5.71175 | 2.85601 | 0 | 57.28 | -0.2475 | 0.0029 | 0.2503 | 456.6788 | 0.100175 | -232.164586 | -232.160188 | -232.159244 | -232.192047 | 17.214 | C1=CC=CC=C1 | c1ccccc1 | false | C1CCCCC1 | c1ccccc1 | 78.114 | 26.442 | 1.6866 | 0 | 0 |
80,039 | 2.84661 | 1.52202 | 1.26894 | 2.2024 | 77.61 | -0.2171 | -0.0248 | 0.1923 | 1,037.9968 | 0.146328 | -401.882466 | -401.874507 | -401.873563 | -401.914887 | 30.79 | CN1C2C=CC1C2C=O | CN1C2C=CC1C2C=O | true | CCC1C2CCC1C2C | C1=CC2CC1N2 | 123.155 | 34.033 | 0.0539 | 2 | 0 |
94,929 | 2.2625 | 1.468 | 1.18928 | 4.667 | 76.1 | -0.2363 | -0.0104 | 0.2259 | 1,120.2572 | 0.159914 | -423.029546 | -423.021107 | -423.020163 | -423.062937 | 31.874 | OC1CCC2C(C=O)C12 | O=CC1C2CCC(O)C12 | false | CCC1C2CCC(C)C12 | C1CC2CC2C1 | 126.155 | 31.7748 | 0.2022 | 2 | 1 |
48,765 | 2.95171 | 1.44698 | 1.0989 | 4.8759 | 67.42 | -0.2505 | -0.0411 | 0.2095 | 1,060.8486 | 0.113066 | -453.985686 | -453.977941 | -453.976997 | -454.018038 | 29.22 | O=CC12CC1NC(=O)N2 | O=CC12CC1NC(=O)N2 | true | CCC12CC(C)CC1C2 | O=C1NC2CC2N1 | 126.115 | 28.8674 | -0.9908 | 2 | 2 |
83,359 | 2.20276 | 1.97226 | 1.58914 | 2.0216 | 70.11 | -0.2398 | 0.0589 | 0.2986 | 951.8443 | 0.159835 | -460.160745 | -460.152741 | -460.151797 | -460.19261 | 31.73 | CC12COC(CO1)C2O | CC12COC(CO1)C2O | true | CC1C2CCC1(C)CC2 | C1OC2COC1C2 | 130.143 | 30.1038 | -0.465 | 3 | 1 |
100,058 | 2.82959 | 1.07997 | 0.97511 | 1.4649 | 88.4 | -0.2403 | 0.0765 | 0.3167 | 1,394.2985 | 0.227257 | -389.483774 | -389.473076 | -389.472132 | -389.519448 | 39.835 | CCC(C)(C)C1CCO1 | CCC(C)(C)C1CCO1 | true | CCC(C)(C)C1CCC1 | C1COC1 | 128.215 | 38.429 | 2.2115 | 1 | 0 |
17,055 | 4.3651 | 1.33444 | 1.21932 | 3.0078 | 68.51 | -0.2354 | 0.0676 | 0.3031 | 1,048.0303 | 0.152885 | -384.858365 | -384.850419 | -384.849475 | -384.89086 | 29.831 | CC1C2OC1C2CO | CC1C2OC1C2CO | true | CCC1C2CC1C2C | C1C2CC1O2 | 114.144 | 28.4008 | 0.012 | 2 | 1 |
15,515 | 3.64677 | 1.87967 | 1.28288 | 6.0316 | 63.15 | -0.2465 | -0.0309 | 0.2155 | 908.3714 | 0.11993 | -399.865565 | -399.858299 | -399.857355 | -399.897488 | 25.966 | O=CN1CCCC1=O | O=CN1CCCC1=O | true | CCC1CCCC1C | O=C1CCCN1 | 113.116 | 27.011 | -0.2348 | 2 | 0 |
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