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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
19,623 | 4.57593 | 2.05379 | 1.89334 | 1.6519 | 71.53 | -0.2368 | 0.0884 | 0.3253 | 770.3012 | 0.143676 | -326.638512 | -326.632424 | -326.63148 | -326.668297 | 25.379 | C1CC11C2CC3C2N13 | C1C2C3C1C1(CC1)N23 | false | C1C2C3C1C1(CC1)C23 | C1C2C3C1C1(CC1)N23 | 107.156 | 29.487 | 0.6053 | 1 | 0 |
25,301 | 4.50804 | 1.06804 | 0.86347 | 7.6128 | 68.07 | -0.2335 | -0.0867 | 0.1467 | 1,218.7754 | 0.089976 | -452.795899 | -452.788273 | -452.787329 | -452.829126 | 26.689 | O=CC(=O)C1=CNC=N1 | O=CC(=O)c1c[nH]cn1 | false | CCC(C)C1CCCC1 | c1c[nH]cn1 | 124.099 | 28.9822 | -0.2087 | 3 | 1 |
37,671 | 3.11846 | 2.39955 | 2.09944 | 1.5794 | 71.52 | -0.2217 | 0.0676 | 0.2893 | 752.9597 | 0.141019 | -380.809615 | -380.804419 | -380.803475 | -380.838784 | 23.521 | C1C2C3C4C(C5C3N25)N14 | C1C2C3C4C(C5C3N25)N14 | true | C1C2C3C2C2C4C1C3C42 | C1C2C3C4C(C5C3N25)N14 | 120.155 | 30.975 | -0.8824 | 2 | 0 |
65,073 | 2.66823 | 1.31164 | 1.16011 | 2.0166 | 75.59 | -0.2537 | -0.0278 | 0.2259 | 1,144.8861 | 0.156539 | -423.008561 | -422.999347 | -422.998403 | -423.042643 | 34.088 | CC1(CO1)C1(CC1)C=O | CC1(C2(C=O)CC2)CO1 | false | CCC1(C2(C)CC2)CC1 | C1CC1C1CO1 | 126.155 | 32.088 | 0.7544 | 2 | 0 |
123,989 | 4.40534 | 1.33623 | 1.11627 | 2.6289 | 77.09 | -0.2326 | 0.0216 | 0.2542 | 1,064.1997 | 0.127479 | -396.878346 | -396.871441 | -396.870497 | -396.909939 | 26.659 | C1NC11CN2N=CC=C12 | c1cc2n(n1)CC21CN1 | false | C1CC2CC3(CC3)C2C1 | c1cc2n(n1)CC21CN1 | 121.143 | 31.9077 | -0.3048 | 3 | 1 |
87,581 | 2.69659 | 1.42517 | 1.22305 | 1.2933 | 67.95 | -0.2442 | 0.0622 | 0.3064 | 1,077.5381 | 0.133802 | -458.894656 | -458.886348 | -458.885404 | -458.92757 | 31.363 | CC1OC11C2OC2C1O | CC1OC12C(O)C1OC12 | false | CC1CC12C(C)C1CC12 | C1OC12CC1OC12 | 128.127 | 27.9458 | -0.7142 | 3 | 1 |
40,678 | 3.84797 | 0.95498 | 0.87984 | 1.8283 | 76.62 | -0.2398 | 0.0606 | 0.3004 | 1,364.4209 | 0.15994 | -419.118731 | -419.110329 | -419.109385 | -419.152703 | 31.105 | C1NC1C1NC11COC1 | C1NC1C1NC12COC2 | false | C1CC2(C1)CC2C1CC1 | C1NC1C1NC12COC2 | 126.159 | 32.2644 | -1.301 | 3 | 2 |
3,962 | 7.64579 | 1.97678 | 1.61472 | 4.3064 | 47.81 | -0.2888 | -0.044 | 0.2448 | 700.1319 | 0.078554 | -376.521083 | -376.514924 | -376.51398 | -376.551913 | 20.953 | OCC1=NON=C1 | OCc1cnon1 | false | CCC1CCCC1 | c1cnon1 | 100.077 | 20.2208 | -0.4381 | 4 | 1 |
51,546 | 4.74116 | 0.79155 | 0.76123 | 2.3649 | 77.47 | -0.2295 | -0.021 | 0.2086 | 1,512.2837 | 0.157144 | -422.996842 | -422.98771 | -422.986766 | -423.032358 | 32.508 | O=CCC1CC11CCO1 | O=CCC1CC12CCO2 | false | CCCC1CC12CCC2 | C1CC2(CC2)O1 | 126.155 | 32.088 | 0.7544 | 2 | 0 |
72,131 | 2.11068 | 1.96259 | 1.71498 | 1.7741 | 81.62 | -0.2334 | 0.0852 | 0.3186 | 980.1496 | 0.183092 | -387.061847 | -387.053925 | -387.052981 | -387.093521 | 32.531 | CC12CC3OC1CC23C | CC12CC3OC1CC32C | false | CC12CC3CC1CC32C | C1C2OC3CC2C13 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
79,534 | 2.97808 | 1.75406 | 1.65449 | 0.8169 | 73.13 | -0.2343 | 0.0654 | 0.2997 | 910.1524 | 0.162809 | -423.022377 | -423.01577 | -423.014826 | -423.05289 | 28.276 | OC1C2C3CC2OC1C3 | OC1C2CC3CC(O2)C31 | false | CC1C2CC3CC(C2)C31 | C1C2CC3C1CC3O2 | 126.155 | 30.8818 | 0.1545 | 2 | 1 |
98,455 | 2.98676 | 1.16777 | 0.98291 | 3.9686 | 72.06 | -0.2609 | -0.0267 | 0.2343 | 1,249.5371 | 0.156903 | -460.1638 | -460.154326 | -460.153381 | -460.198948 | 35.031 | OCC(=O)C1(O)CCC1 | O=C(CO)C1(O)CCC1 | false | CCC(C)C1(C)CCC1 | C1CCC1 | 130.143 | 30.8936 | -0.5372 | 3 | 2 |
64,688 | 4.86292 | 0.86406 | 0.82124 | 3.4565 | 74.62 | -0.2916 | -0.0098 | 0.2817 | 1,357.4887 | 0.123449 | -396.932428 | -396.923349 | -396.922405 | -396.966727 | 32.319 | CC1(CC#N)NC1C#N | CC1(CC#N)NC1C#N | true | CCCC1(C)CC1CC | C1CN1 | 121.143 | 31.1717 | 0.15416 | 3 | 1 |
101,415 | 3.14317 | 1.01389 | 0.92544 | 3.5169 | 75.55 | -0.2206 | 0.0059 | 0.2264 | 1,358.7734 | 0.169971 | -440.291838 | -440.282198 | -440.281254 | -440.327076 | 34.431 | CCN(C)C1COC1=O | CCN(C)C1COC1=O | true | CCC(C)C1CCC1C | O=C1CCO1 | 129.159 | 33.051 | -0.1365 | 3 | 0 |
74,595 | 3.53552 | 1.71599 | 1.37991 | 1.7392 | 80.27 | -0.2177 | 0.0185 | 0.2362 | 964.1171 | 0.149526 | -364.756633 | -364.749871 | -364.748927 | -364.787412 | 28.3 | CC1=CC2C3C4C(C14)N23 | CC1=CC2C3C4C1C4N23 | false | CC1CC2C3C2C2C1C32 | C1=CC2C3C4C1C4N23 | 119.167 | 33.94 | 0.6273 | 1 | 0 |
25,608 | 3.82776 | 1.02258 | 0.87117 | 3.0658 | 75.09 | -0.2052 | 0.0309 | 0.2361 | 1,304.0611 | 0.138185 | -418.067318 | -418.058933 | -418.057989 | -418.101626 | 30.576 | O=CNCC1=CNC=C1 | O=CNCc1cc[nH]c1 | false | CCCCC1CCCC1 | c1cc[nH]c1 | 124.143 | 33.6964 | 0.2607 | 1 | 2 |
130,373 | 3.33033 | 1.11379 | 0.83722 | 1.7605 | 81 | -0.1759 | 0.0061 | 0.182 | 1,313.8521 | 0.126637 | -430.268096 | -430.259293 | -430.258349 | -430.301817 | 32.457 | NC=NC1=NNC=C1N | NC=Nc1n[nH]cc1N | false | CCCC1CCCC1C | c1cn[nH]c1 | 125.135 | 35.3395 | -0.3896 | 3 | 3 |
49,530 | 4.42791 | 1.07251 | 0.9617 | 3.1465 | 71.06 | -0.2402 | -0.0316 | 0.2086 | 1,200.8573 | 0.123197 | -437.774987 | -437.767387 | -437.766442 | -437.807358 | 28.849 | O=CC1C2OC1C21NC1 | O=CC1C2OC1C21CN1 | false | CCC1C2CC1C21CC1 | C1C2OC1C21CN1 | 125.127 | 28.9487 | -1.0755 | 3 | 1 |
34,664 | 3.29592 | 1.14119 | 0.89741 | 3.721 | 80.98 | -0.2548 | -0.0449 | 0.2099 | 1,267.8861 | 0.149525 | -401.97114 | -401.962984 | -401.96204 | -402.004195 | 30.642 | N#CC1=CCCOCC1 | N#CC1=CCCOCC1 | true | CCC1CCCCCC1 | C1=CCCOCC1 | 123.155 | 33.749 | 1.24678 | 2 | 0 |
15,563 | 3.28404 | 1.75242 | 1.19961 | 0.7059 | 83.19 | -0.2235 | -0.0144 | 0.2091 | 1,016.5139 | 0.153576 | -310.662737 | -310.654668 | -310.653724 | -310.694951 | 30.746 | CC1CCC=C1C#C | C#CC1=CCCC1C | false | CCC1CCCC1C | C1=CCCC1 | 106.168 | 35.314 | 1.9759 | 0 | 0 |
51,320 | 4.31728 | 0.9335 | 0.79562 | 4.6452 | 75.41 | -0.2537 | -0.0168 | 0.2369 | 1,409.9341 | 0.148523 | -439.136235 | -439.12786 | -439.126915 | -439.169916 | 30.562 | O=COC1=NCCCC1 | O=COC1=NCCCC1 | true | CCCC1CCCCC1 | C1=NCCCC1 | 127.143 | 33.302 | 0.7418 | 3 | 0 |
98,853 | 3.09744 | 1.11878 | 0.98648 | 2.7894 | 72.02 | -0.2487 | 0.0027 | 0.2514 | 1,271.8461 | 0.15769 | -460.178421 | -460.168745 | -460.167801 | -460.214578 | 33.517 | COC(=O)C1COC1C | COC(=O)C1COC1C | true | CCC(C)C1CCC1C | C1COC1 | 130.143 | 30.92 | 0.1943 | 3 | 0 |
121,865 | 3.6727 | 0.6115 | 0.57623 | 1.4491 | 83.04 | -0.2387 | -0.0085 | 0.2301 | 1,995.8983 | 0.202109 | -425.449223 | -425.437489 | -425.436545 | -425.487735 | 40.48 | CC(CCCO)C(C)=O | CC(=O)C(C)CCCO | false | CCCCC(C)C(C)C | 130.187 | 36.1648 | 0.984 | 2 | 1 | |
11,680 | 5.52249 | 1.48024 | 1.34372 | 4.2727 | 65.87 | -0.2716 | -0.0282 | 0.2434 | 885.4323 | 0.096226 | -357.608897 | -357.602236 | -357.601292 | -357.639778 | 24.934 | N=C1CC2(CN12)C#N | N#CC12CC(=N)N1C2 | false | CCC12CC(C)C1C2 | N=C1CC2CN12 | 107.116 | 27.3937 | -0.05465 | 2 | 1 |
25,599 | 6.35721 | 0.68834 | 0.65355 | 2.8839 | 71.71 | -0.2449 | -0.0224 | 0.2224 | 1,623.6151 | 0.124184 | -437.925862 | -437.917543 | -437.916599 | -437.960613 | 28.845 | O=CCCC1=COC=N1 | O=CCCc1cocn1 | false | CCCCC1CCCC1 | c1cocn1 | 125.127 | 30.888 | 0.8061 | 3 | 0 |
55,754 | 3.84194 | 1.04411 | 1.00803 | 1.4559 | 80.77 | -0.2464 | 0.0314 | 0.2778 | 1,295.3827 | 0.17019 | -403.129441 | -403.120486 | -403.119542 | -403.16365 | 33.552 | CC(=N)OC12CC1CC2 | CC(=N)OC12CCC1C2 | false | CC(C)CC12CCC1C2 | C1CC2CC12 | 125.171 | 34.5577 | 1.55267 | 2 | 1 |
22,808 | 2.86752 | 1.39892 | 0.99021 | 2.5919 | 70.11 | -0.2339 | -0.0676 | 0.1663 | 1,142.9135 | 0.124061 | -474.987394 | -474.97928 | -474.978336 | -475.020656 | 30.115 | ON=C1CCOCC1=O | O=C1COCCC1=NO | false | CCC1CCCCC1C | N=C1CCOCC1=O | 129.115 | 29.6645 | -0.194 | 4 | 1 |
7,511 | 4.79992 | 1.17167 | 1.10444 | 1.4502 | 73.53 | -0.2549 | 0.0522 | 0.3071 | 1,114.0697 | 0.15088 | -347.754549 | -347.745491 | -347.744547 | -347.787827 | 33.808 | CC1(CC#C)CC1O | C#CCC1(C)CC1O | false | CCCC1(C)CC1C | C1CC1 | 110.156 | 32.1808 | 0.7806 | 1 | 1 |
69,183 | 2.20631 | 1.98699 | 1.27553 | 2.7917 | 67.44 | -0.2439 | -0.0275 | 0.2165 | 975.1186 | 0.11104 | -457.716049 | -457.708316 | -457.707372 | -457.748185 | 29.524 | OC12CC1C(=O)C21CO1 | O=C1C2CC2(O)C12CO2 | false | CC1C2CC2(C)C12CC2 | O=C1C2CC2C12CO2 | 126.111 | 26.7468 | -0.9109 | 3 | 1 |
43,297 | 3.15038 | 1.80503 | 1.39301 | 2.1437 | 74.33 | -0.2311 | -0.0631 | 0.168 | 914.8494 | 0.127108 | -400.729224 | -400.722808 | -400.721864 | -400.759878 | 26.198 | O=C1C=CC2C3C1CN23 | O=C1C=CC2C3C1CN23 | true | CC1CCC2C3CC1C23 | O=C1C=CC2C3C1CN23 | 121.139 | 31.919 | -0.1921 | 2 | 0 |
93,080 | 2.24564 | 1.64376 | 1.00645 | 3.0362 | 80.25 | -0.21 | -0.001 | 0.209 | 1,182.7603 | 0.161225 | -419.231753 | -419.223328 | -419.222384 | -419.264856 | 32.002 | CN1CC=CNC(=O)C1 | CN1CC=CNC(=O)C1 | true | CC1CCCCC(C)C1 | O=C1CNCC=CN1 | 126.159 | 34.7797 | -0.4383 | 2 | 1 |
125,903 | 3.93846 | 1.35252 | 1.1301 | 4.9865 | 71.28 | -0.2117 | -0.0355 | 0.1762 | 1,064.9324 | 0.125732 | -434.033505 | -434.026153 | -434.025209 | -434.065506 | 28.223 | CC1CC2=C(N1)N=NO2 | CC1Cc2onnc2N1 | false | CC1CC2CCCC2C1 | C1Cc2onnc2N1 | 125.131 | 31.0867 | 0.4261 | 4 | 1 |
102,113 | 2.03477 | 1.3578 | 0.99202 | 2.8824 | 76.5 | -0.2361 | -0.0207 | 0.2154 | 1,283.3085 | 0.168007 | -440.247015 | -440.236738 | -440.235794 | -440.28297 | 35.949 | COC(C=O)C1NC1C | COC(C=O)C1NC1C | true | CCC(CC)C1CC1C | C1CN1 | 129.159 | 33.2467 | -0.4394 | 3 | 1 |
99,657 | 2.48102 | 1.22099 | 0.93638 | 3.3116 | 77.28 | -0.2367 | 0.0106 | 0.2473 | 1,293.8131 | 0.157436 | -419.16557 | -419.1557 | -419.154756 | -419.200817 | 34.806 | COC(C#N)C1CN1C | COC(C#N)C1CN1C | true | CCC(CC)C1CC1C | C1CN1 | 126.159 | 32.828 | -0.16102 | 3 | 0 |
66,075 | 2.79499 | 1.20262 | 1.10359 | 3.3602 | 75.49 | -0.2513 | -0.0382 | 0.2131 | 1,163.3238 | 0.132327 | -421.773929 | -421.764634 | -421.76369 | -421.808364 | 33.453 | CC1(COC1C=O)C#C | C#CC1(C)COC1C=O | false | CCC1CCC1(C)CC | C1COC1 | 124.139 | 32.744 | 0.2236 | 2 | 0 |
51,201 | 3.74513 | 1.12033 | 1.0122 | 2.7171 | 80.72 | -0.2478 | -0.0216 | 0.2262 | 1,212.3116 | 0.158717 | -385.824371 | -385.816505 | -385.815561 | -385.85764 | 30.085 | O=CCC12CC3C1CC23 | O=CCC12CC3C1CC32 | false | CCCC12CC3C1CC32 | C1C2C3CC2C13 | 122.167 | 32.818 | 1.2314 | 1 | 0 |
8,069 | 3.65138 | 1.63019 | 1.40436 | 1.5731 | 68.93 | -0.2336 | 0.0797 | 0.3133 | 964.4336 | 0.151933 | -384.866965 | -384.858857 | -384.857913 | -384.899483 | 30.018 | COC1C2CC1(C)O2 | COC1C2CC1(C)O2 | true | CCC1C2CC1(C)C2 | C1C2CC1O2 | 114.144 | 28.692 | 0.5626 | 2 | 0 |
93,900 | 2.83426 | 1.42324 | 1.13438 | 1.9944 | 77.76 | -0.2403 | 0.0764 | 0.3167 | 1,148.6198 | 0.183425 | -424.220485 | -424.211841 | -424.210897 | -424.253489 | 33.898 | CC1OCC(O)C2CC12 | CC1OCC(O)C2CC12 | true | CC1CCC(C)C2CC12 | C1CC2CC2CO1 | 128.171 | 33.0178 | 0.4021 | 2 | 1 |
15,025 | 2.52211 | 1.84265 | 1.12159 | 4.6023 | 65.99 | -0.3265 | -0.0082 | 0.3183 | 1,007.9529 | 0.107213 | -341.588612 | -341.58085 | -341.579905 | -341.621275 | 27.378 | N#CC(C#N)C1CC1 | N#CC(C#N)C1CC1 | true | CCC(CC)C1CC1 | C1CC1 | 106.128 | 27.44 | 1.05976 | 2 | 0 |
83,407 | 2.66216 | 1.4331 | 1.13258 | 3.2447 | 76.73 | -0.2351 | 0.0199 | 0.2551 | 1,136.6669 | 0.159298 | -419.200936 | -419.191965 | -419.191021 | -419.234547 | 33.815 | CN1C2CCC12C(N)=O | CN1C2CCC21C(N)=O | false | CC(C)C12CCC1C2C | C1CC2NC12 | 126.159 | 32.7104 | -0.6817 | 2 | 1 |
1,748 | 5.15211 | 1.50126 | 1.3437 | 1.6712 | 60.11 | -0.26 | 0.0772 | 0.3372 | 928.774 | 0.146606 | -346.83159 | -346.823432 | -346.822488 | -346.864163 | 29.114 | CC1(CCO)CO1 | CC1(CCO)CO1 | true | CCCC1(C)CC1 | C1CO1 | 102.133 | 26.0598 | 0.1577 | 2 | 1 |
47,211 | 2.09178 | 1.77014 | 1.28273 | 3.2348 | 76.92 | -0.2552 | -0.0075 | 0.2477 | 1,036.9191 | 0.124198 | -400.720808 | -400.712568 | -400.711624 | -400.754191 | 30.633 | N=C1OCC=CC1C#C | C#CC1C=CCOC1=N | false | CCC1CCCCC1C | N=C1CC=CCO1 | 121.139 | 35.1417 | 0.79947 | 2 | 1 |
81,817 | 2.17398 | 1.73982 | 1.17816 | 2.28 | 74.16 | -0.2456 | 0.0393 | 0.2849 | 1,078.5754 | 0.133167 | -421.75648 | -421.747641 | -421.746697 | -421.789779 | 33.444 | CC12OC1C(O)C2C#C | C#CC1C(O)C2OC12C | false | CCC1C(C)C2CC12C | C1CC2OC12 | 124.139 | 31.6078 | -0.2322 | 2 | 1 |
36,812 | 8.94068 | 0.42228 | 0.40829 | 3.7108 | 86.95 | -0.2667 | 0.0336 | 0.3003 | 2,518.8521 | 0.169031 | -366.005083 | -365.994568 | -365.993624 | -366.041868 | 36.733 | C#CCCCCCC#N | C#CCCCCCC#N | true | CCCCCCCCC | 121.183 | 37.531 | 2.09368 | 1 | 0 | |
133,731 | 3.86864 | 0.87333 | 0.82312 | 3.4217 | 51.66 | -0.2878 | -0.0009 | 0.287 | 1,352.3794 | 0.095272 | -605.365498 | -605.35628 | -605.355336 | -605.402315 | 30.887 | COC(=O)CC(F)(F)F | COC(=O)CC(F)(F)F | true | CCC(C)CC(C)(C)C | 142.076 | 22.688 | 1.1118 | 2 | 0 | |
118,670 | 1.62325 | 1.00063 | 0.65146 | 2.8407 | 77.32 | -0.2436 | -0.0322 | 0.2114 | 1,731.1164 | 0.178423 | -461.358063 | -461.346817 | -461.345872 | -461.396084 | 38.207 | CCOC(CCO)C=O | CCOC(C=O)CCO | false | CCCC(CC)CCC | 132.159 | 33.1808 | -0.0272 | 3 | 1 | |
21,894 | 7.65737 | 1.28548 | 1.1007 | 1.2553 | 60.83 | -0.2397 | -0.0676 | 0.1722 | 970.5012 | 0.085275 | -414.694059 | -414.687388 | -414.686444 | -414.724961 | 24.399 | OC1=NNC(C=O)=C1 | O=Cc1cc(O)n[nH]1 | false | CCC1CCC(C)C1 | c1cn[nH]c1 | 112.088 | 25.64 | -0.0722 | 3 | 2 |
71,236 | 2.81702 | 1.83605 | 1.66241 | 0.3264 | 73.11 | -0.2366 | 0.0694 | 0.306 | 919.2132 | 0.160799 | -423.002382 | -422.995362 | -422.994417 | -423.033265 | 29.281 | CC12CCC3OC1C3O2 | CC12CCC3OC1C3O2 | true | CC12CCC3CC1C3C2 | C1CC2OC3C1OC23 | 126.155 | 31.173 | 0.7051 | 2 | 0 |
43,692 | 6.70006 | 0.66291 | 0.64122 | 2.6692 | 76.35 | -0.2461 | -0.0247 | 0.2214 | 1,684.7579 | 0.132124 | -421.781688 | -421.77249 | -421.771546 | -421.816814 | 33.117 | O=C1CC(C1)OCC#C | C#CCOC1CC(=O)C1 | false | CCCCC1CC(C)C1 | O=C1CCC1 | 124.139 | 32.814 | 0.3677 | 2 | 0 |
68,564 | 2.41604 | 1.52843 | 1.26295 | 2.9594 | 80.45 | -0.2232 | -0.0241 | 0.1991 | 1,083.6449 | 0.158768 | -385.867671 | -385.859521 | -385.858577 | -385.900497 | 31.774 | CC12CC(C=C1)C2C=O | CC12C=CC(C1)C2C=O | false | CCC1C2CCC1(C)C2 | C1=CC2CC1C2 | 122.167 | 34.908 | 1.3975 | 1 | 0 |
34,132 | 2.83898 | 1.74375 | 1.37673 | 0.4714 | 83.81 | -0.2243 | -0.0056 | 0.2187 | 970.9981 | 0.136663 | -347.465723 | -347.458781 | -347.457837 | -347.496753 | 28.965 | C#CC12CC3C1C=CC23 | C#CC12CC3C1C=CC32 | false | CCC12CC3C1CCC32 | C1=CC2C3CC2C13 | 116.163 | 35.493 | 1.4417 | 0 | 0 |
34,235 | 3.23944 | 1.5836 | 1.36735 | 4.3655 | 80.2 | -0.2834 | 0.0228 | 0.3063 | 979.7407 | 0.151244 | -364.802252 | -364.795606 | -364.794662 | -364.833121 | 27.594 | N#CC12CC3CC1CC23 | N#CC12CC3CC1CC32 | false | CCC12CC3CC1CC32 | C1C2CC3C1CC23 | 119.167 | 32.367 | 1.55608 | 1 | 0 |
123,967 | 3.87653 | 1.64671 | 1.16576 | 1.7634 | 68.53 | -0.21 | -0.0068 | 0.2032 | 957.5529 | 0.105604 | -429.054666 | -429.048071 | -429.047127 | -429.085875 | 25.153 | C1N=CNC2=C1NN=N2 | C1=NCc2[nH]nnc2N1 | false | C1CCC2CCCC2C1 | C1=NCc2[nH]nnc2N1 | 123.119 | 32.2014 | -0.2415 | 4 | 2 |
30,773 | 2.9201 | 1.28481 | 0.93824 | 4.1408 | 79.13 | -0.2092 | 0.0297 | 0.239 | 1,259.5962 | 0.159671 | -419.248008 | -419.238481 | -419.237537 | -419.282643 | 34.007 | CN1C=NC(CO)=C1C | Cc1c(CO)ncn1C | false | CCC1CCC(C)C1C | c1c[nH]cn1 | 126.159 | 33.8678 | 0.22082 | 3 | 1 |
65,251 | 3.47615 | 1.18032 | 1.13434 | 1.4026 | 75.06 | -0.2428 | 0.0212 | 0.264 | 1,153.9639 | 0.160798 | -419.194864 | -419.186504 | -419.18556 | -419.228445 | 31.262 | CC1(CN1)C1COC=N1 | CC1(C2COC=N2)CN1 | false | CC1(C2CCCC2)CC1 | C1=NC(C2CN2)CO1 | 126.159 | 34.6397 | -0.2246 | 3 | 1 |
108,390 | 2.38687 | 1.42115 | 1.1222 | 0.7016 | 82.28 | -0.2299 | 0.0499 | 0.2799 | 1,168.3232 | 0.157367 | -385.815983 | -385.806917 | -385.805973 | -385.849723 | 34.155 | COC12CCC1C2C#C | C#CC1C2CCC12OC | false | CCC1C2CCC12CC | C1CC2CC12 | 122.167 | 34.787 | 1.0446 | 1 | 0 |
69,406 | 3.11589 | 1.24678 | 1.19355 | 1.6939 | 83.43 | -0.2278 | 0.0036 | 0.2314 | 1,138.3205 | 0.14651 | -364.75746 | -364.749131 | -364.748187 | -364.790068 | 32.633 | CC12CN1C(C=C2)C#C | C#CC1C=CC2(C)CN12 | false | CCC1CCC2(C)CC12 | C1=CC2CN2C1 | 119.167 | 36.872 | 0.6323 | 1 | 0 |
103,693 | 2.23779 | 1.34848 | 0.99238 | 4.6532 | 76.43 | -0.2499 | 0.0257 | 0.2756 | 1,232.3397 | 0.157388 | -419.195039 | -419.184696 | -419.183752 | -419.23013 | 37.446 | CC1(CO)CC1(N)C#N | CC1(CO)CC1(N)C#N | true | CCC1(C)CC1(C)CC | C1CC1 | 126.159 | 32.3412 | -0.39022 | 3 | 2 |
14,704 | 3.88288 | 0.98621 | 0.8465 | 2.7477 | 73.69 | -0.2474 | 0.0242 | 0.2716 | 1,369.1548 | 0.139204 | -363.822023 | -363.812689 | -363.811745 | -363.856992 | 32.361 | CCOC=NCC#C | C#CCN=COCC | false | CCCCCCCC | 111.144 | 33.818 | 0.6844 | 2 | 0 | |
29,324 | 3.30309 | 1.28335 | 0.9288 | 1.9874 | 80.71 | -0.1886 | -0.0037 | 0.1849 | 1,179.8947 | 0.112653 | -416.804118 | -416.795225 | -416.794281 | -416.837781 | 33.032 | NC1=C(NC=C1O)C#C | C#Cc1[nH]cc(O)c1N | false | CCC1CCC(C)C1C | c1cc[nH]c1 | 122.127 | 34.8049 | 0.2838 | 2 | 3 |
42,127 | 2.03814 | 1.83367 | 1.13105 | 0.125 | 81 | -0.2362 | 0.0229 | 0.2591 | 1,139.0579 | 0.184798 | -424.22109 | -424.212801 | -424.211857 | -424.253826 | 32.374 | C1CC=CCCOCO1 | C1=CCCOCOCC1 | false | C1CCCCCCCC1 | C1=CCCOCOCC1 | 128.171 | 35.145 | 1.3271 | 2 | 0 |
112,312 | 3.02184 | 1.42741 | 1.09896 | 4.0446 | 70.28 | -0.2538 | 0.0276 | 0.2814 | 1,111.1616 | 0.136602 | -455.125101 | -455.117073 | -455.116129 | -455.158221 | 29.626 | COC1OC(=N)N2CC12 | COC1OC(=N)N2CC12 | true | CCC1CC(C)C2CC12 | N=C1OCC2CN12 | 128.131 | 30.1027 | -0.39193 | 3 | 1 |
72,114 | 2.82226 | 1.86083 | 1.48678 | 1.0313 | 63.7 | -0.2348 | -0.0265 | 0.2083 | 883.8155 | 0.112965 | -457.723514 | -457.71668 | -457.715736 | -457.754569 | 27.239 | OC12CC3OC1C3C2=O | O=C1C2C3CC1(O)C2O3 | false | CC1C2C3CC2C1(C)C3 | O=C1C2CC3OC2C13 | 126.111 | 26.7248 | -0.9125 | 3 | 1 |
97,815 | 4.8722 | 0.69365 | 0.65969 | 1.5006 | 89.8 | -0.2247 | 0.0554 | 0.2801 | 1,785.5196 | 0.170909 | -365.940945 | -365.931699 | -365.930755 | -365.976803 | 33.739 | CCC#CC1CC2NC12 | CCC#CC1CC2NC12 | true | CCCCC1CC2CC12 | C1CC2NC12 | 121.183 | 36.8857 | 0.7601 | 1 | 1 |
21,956 | 7.24909 | 1.06214 | 0.93712 | 1.4322 | 62.65 | -0.2612 | -0.0064 | 0.2548 | 1,166.4487 | 0.119062 | -399.788574 | -399.780947 | -399.780003 | -399.821672 | 26.82 | OCCC1=NOC=C1 | OCCc1ccon1 | false | CCCC1CCCC1 | c1cnoc1 | 113.116 | 27.2928 | 0.2094 | 3 | 1 |
22,167 | 5.30737 | 0.5036 | 0.48709 | 1.117 | 84.18 | -0.2402 | 0.0162 | 0.2564 | 2,281.7722 | 0.190552 | -441.440803 | -441.429311 | -441.428367 | -441.479225 | 39.273 | COCCCC(C)=NO | COCCCC(C)=NO | true | CCCCCC(C)CC | 131.175 | 36.0055 | 1.2631 | 3 | 1 | |
110,090 | 2.14099 | 1.37546 | 1.12014 | 4.6045 | 75.31 | -0.253 | -0.0483 | 0.2047 | 1,187.8225 | 0.145114 | -439.086808 | -439.077277 | -439.076333 | -439.1215 | 33.303 | CCC1C(C=O)N1C=O | CCC1C(C=O)N1C=O | true | CCC1C(CC)C1CC | C1CN1 | 127.143 | 31.834 | -0.1955 | 2 | 0 |
37,727 | 3.06757 | 2.02074 | 1.61883 | 1.9642 | 76.08 | -0.2357 | 0.0829 | 0.3185 | 885.1299 | 0.164029 | -385.859522 | -385.853379 | -385.852435 | -385.890044 | 26.328 | C1CC2C3OC2C2C1C32 | C1CC2C3C4OC(C14)C23 | false | C1CC2C3C4CC(C14)C23 | C1CC2C3C4OC(C14)C23 | 122.167 | 31.855 | 1.0396 | 1 | 0 |
44,456 | 4.23467 | 1.4071 | 1.27399 | 1.6323 | 73.92 | -0.2488 | 0.0116 | 0.2603 | 999.0698 | 0.138443 | -417.9144 | -417.907867 | -417.906922 | -417.945229 | 27.242 | N=C1CC2N3CC2(C3)O1 | N=C1CC2N3CC2(C3)O1 | true | CC1CC2C3CC2(C1)C3 | N=C1CC2N3CC2(C3)O1 | 124.143 | 31.5207 | -0.17943 | 3 | 1 |
130,769 | 3.26307 | 1.64246 | 1.12267 | 6.3956 | 66.21 | -0.2472 | -0.0013 | 0.246 | 1,017.1239 | 0.115599 | -453.98047 | -453.973598 | -453.972654 | -454.012055 | 25.892 | O=C1ON=C2CCCN12 | O=c1onc2n1CCC2 | false | CC1CCC2CCCC12 | O=c1onc2n1CCC2 | 126.115 | 29.084 | -0.2175 | 4 | 0 |
69,586 | 3.4977 | 1.30542 | 1.18536 | 1.2501 | 81.95 | -0.2183 | 0.0184 | 0.2367 | 1,109.222 | 0.159388 | -385.867495 | -385.859604 | -385.85866 | -385.899365 | 32.247 | OC12CC1C1(CC1)C=C2 | OC12C=CC3(CC3)C1C2 | false | CC12CCC3(CC3)C1C2 | C1=CC2(CC2)C2CC12 | 122.167 | 33.8638 | 1.0874 | 1 | 1 |
127,557 | 4.29348 | 1.07026 | 0.91326 | 1.8739 | 72.84 | -0.2514 | -0.0112 | 0.2403 | 1,259.936 | 0.125449 | -434.046196 | -434.038055 | -434.03711 | -434.080703 | 28.288 | CN1N=CC(=N1)C1CO1 | Cn1ncc(C2CO2)n1 | false | CC1CCC(C2CC2)C1 | c1n[nH]nc1C1CO1 | 125.131 | 29.696 | -0.1136 | 4 | 0 |
82,795 | 2.54487 | 2.08391 | 1.68567 | 1.6453 | 74.31 | -0.2158 | -0.0013 | 0.2145 | 880.3078 | 0.150786 | -401.910818 | -401.904162 | -401.903218 | -401.941557 | 27.771 | OC1C2CC3C=CC1N23 | OC1C2C=CC3CC1N32 | false | CC1C2CCC3CC1C32 | C1=CC2CC3CC1N23 | 123.155 | 32.9668 | -0.2578 | 2 | 1 |
87,796 | 2.68565 | 1.48874 | 1.24465 | 1.1427 | 79.24 | -0.2226 | 0.0691 | 0.2917 | 1,092.3898 | 0.170271 | -403.079627 | -403.071022 | -403.070078 | -403.11239 | 33.772 | CC1C2CC3(CC3O)N12 | CC1C2CC3(CC3O)N12 | true | CC1C2CC3(CC3C)C12 | C1C2CC3(CC3)N12 | 125.171 | 33.0608 | -0.0338 | 2 | 1 |
58,082 | 1.90091 | 1.48263 | 1.30473 | 3.4271 | 66.11 | -0.3082 | -0.0363 | 0.2719 | 1,079.0965 | 0.109381 | -453.949692 | -453.939888 | -453.938943 | -453.984085 | 34.817 | CC(O)C(O)(C#N)C#N | CC(O)C(O)(C#N)C#N | true | CCC(C)(CC)C(C)C | 126.115 | 27.8566 | -0.85454 | 4 | 2 | |
81,975 | 2.6422 | 1.65678 | 1.30949 | 1.4817 | 62.3 | -0.2614 | 0.0583 | 0.3197 | 983.244 | 0.1369 | -496.080277 | -496.072614 | -496.07167 | -496.112012 | 30.639 | OC1C2OC2C(O)C1O | OC1C(O)C2OC2C1O | false | CC1C(C)C2CC2C1C | C1CC2OC2C1 | 132.115 | 26.6814 | -2.1499 | 4 | 3 |
61,496 | 2.97235 | 0.85632 | 0.7776 | 3.393 | 73.64 | -0.2852 | -0.049 | 0.2362 | 1,497.2279 | 0.145073 | -439.113584 | -439.103627 | -439.102683 | -439.149269 | 34.963 | CC(CC(O)C=O)C#N | CC(C#N)CC(O)C=O | false | CCC(C)CC(C)CC | 127.143 | 31.4648 | 0.09598 | 3 | 1 | |
59,269 | 2.63928 | 1.28831 | 1.16894 | 1.4576 | 81.21 | -0.222 | 0.0726 | 0.2946 | 1,200.3912 | 0.195243 | -404.329279 | -404.320151 | -404.319206 | -404.363277 | 34.824 | CC(O)C1C2CCCN12 | CC(O)C1C2CCCN21 | false | CC(C)C1C2CCCC21 | C1CC2CN2C1 | 127.187 | 35.1968 | 0.2138 | 2 | 1 |
231 | 9.59568 | 1.744 | 1.50329 | 3.5644 | 56.61 | -0.2532 | -0.0449 | 0.2082 | 786.3721 | 0.093473 | -269.230258 | -269.222736 | -269.221792 | -269.263526 | 23.826 | CC#CC(C)=O | CC#CC(C)=O | true | CCCC(C)C | 82.102 | 24.131 | 0.5987 | 1 | 0 | |
125,603 | 3.39685 | 1.26928 | 0.93045 | 1.9179 | 84.35 | -0.1959 | -0.008 | 0.1879 | 1,212.9736 | 0.124221 | -396.925658 | -396.916531 | -396.915587 | -396.959203 | 33.656 | CC1=NNC(C#C)=C1N | C#Cc1[nH]nc(C)c1N | false | CCC1CCC(C)C1C | c1cn[nH]c1 | 121.143 | 35.6721 | 0.28162 | 2 | 2 |
21,002 | 5.06412 | 1.30217 | 1.08056 | 1.7893 | 68.05 | -0.233 | 0.0174 | 0.2505 | 1,078.4938 | 0.131728 | -379.934975 | -379.926883 | -379.925938 | -379.968824 | 28.092 | CN1C=C(CO)C=N1 | Cn1cc(CO)cn1 | false | CCC1CCC(C)C1 | c1cn[nH]c1 | 112.132 | 29.1308 | -0.0876 | 3 | 1 |
131,919 | 4.1544 | 1.32169 | 1.00269 | 1.8037 | 65.12 | -0.2824 | -0.11 | 0.1724 | 1,054.7091 | 0.079473 | -468.768245 | -468.761618 | -468.760674 | -468.800134 | 23.76 | O=N(=O)C1=CN=CN=C1 | O=[N+]([O-])c1cncnc1 | false | CC(C)C1CCCCC1 | c1cncnc1 | 125.087 | 28.6864 | 0.3848 | 4 | 0 |
57,359 | 2.40634 | 1.381 | 1.28728 | 1.9921 | 73.73 | -0.245 | 0.0616 | 0.3066 | 1,129.7086 | 0.178901 | -461.340772 | -461.330523 | -461.329579 | -461.375323 | 38.632 | CC(C)(O)C1(O)COC1 | CC(C)(O)C1(O)COC1 | true | CC(C)(C)C1(C)CCC1 | C1COC1 | 132.159 | 32.0666 | -0.4814 | 3 | 2 |
6,581 | 4.0199 | 1.94217 | 1.652 | 1.5536 | 71.88 | -0.2288 | 0.0055 | 0.2343 | 859.872 | 0.152596 | -347.773085 | -347.765623 | -347.764679 | -347.804028 | 29.964 | CC12CC(C)(O1)C=C2 | CC12C=CC(C)(C1)O2 | false | CC12CCC(C)(C1)C2 | C1=CC2CC1O2 | 110.156 | 31.652 | 1.4939 | 1 | 0 |
32,353 | 4.87278 | 1.02627 | 0.85233 | 4.8419 | 77.03 | -0.2004 | -0.0371 | 0.1633 | 1,293.6134 | 0.125886 | -437.942641 | -437.934805 | -437.933861 | -437.975173 | 29.628 | COC1=CNC(=O)C=C1 | COc1ccc(=O)[nH]c1 | false | CCC1CCC(C)CC1 | O=c1cccc[nH]1 | 125.127 | 33.6147 | 0.3835 | 2 | 1 |
36,516 | 3.52403 | 0.92414 | 0.7802 | 0.7706 | 91.39 | -0.2574 | 0.0562 | 0.3136 | 1,516.5725 | 0.207094 | -351.153957 | -351.144853 | -351.143908 | -351.187734 | 35.816 | C#CCC1CCCCC1 | C#CCC1CCCCC1 | true | CCCC1CCCCC1 | C1CCCCC1 | 122.211 | 40.025 | 2.59 | 0 | 0 |
55,736 | 2.46532 | 1.40876 | 1.15269 | 2.8162 | 66.62 | -0.2541 | -0.0214 | 0.2328 | 1,109.2936 | 0.122275 | -475.059957 | -475.051029 | -475.050085 | -475.093968 | 32.505 | NC(=O)OC1(CC1)C=O | NC(=O)OC1(C=O)CC1 | false | CCC1(CC(C)C)CC1 | C1CC1 | 129.115 | 28.6974 | -0.1868 | 3 | 1 |
38,246 | 3.09497 | 1.72884 | 1.417 | 1.4414 | 81.37 | -0.2414 | 0.0879 | 0.3293 | 991.3514 | 0.186691 | -387.080482 | -387.073551 | -387.072607 | -387.111715 | 29.096 | C1C2CC11CCOC1C2 | C1CC23CC(CC2O1)C3 | false | C1CC2CC3CC2(C1)C3 | C1CC23CC(CC2O1)C3 | 124.183 | 34.131 | 1.5754 | 1 | 0 |
97,429 | 3.55352 | 0.57493 | 0.50915 | 2.2006 | 81.08 | -0.2646 | -0.0734 | 0.1912 | 2,069.6918 | 0.120487 | -437.844876 | -437.834648 | -437.833704 | -437.882557 | 33.233 | CN=COCC#CC=O | CN=COCC#CC=O | true | CCCCCCCCC | 125.127 | 34.208 | -0.1366 | 3 | 0 | |
95,689 | 2.89305 | 1.23041 | 0.97111 | 3.9064 | 79.01 | -0.2319 | 0.0624 | 0.2943 | 1,270.2396 | 0.185807 | -420.460352 | -420.451484 | -420.45054 | -420.493706 | 34.175 | CC1CCNC(=O)NC1 | CC1CCNC(=O)NC1 | true | CC1CCCC(C)CC1 | O=C1NCCCCN1 | 128.175 | 35.1824 | 0.3254 | 1 | 2 |
132,331 | 1.963 | 1.84968 | 0.95233 | 2.9498 | 61.61 | -0.2311 | -0.0393 | 0.1919 | 1,075.508 | 0.078093 | -518.10249 | -518.095678 | -518.094734 | -518.134013 | 25.893 | FC1=CC(=N)NC(F)=N1 | N=c1cc(F)nc(F)[nH]1 | false | CC1CC(C)CC(C)C1 | N=c1ccnc[nH]1 | 131.085 | 24.3584 | 0.16737 | 2 | 2 |
104,314 | 2.73009 | 1.32753 | 1.23558 | 1.1217 | 84.74 | -0.2418 | 0.0833 | 0.3251 | 1,180.193 | 0.206008 | -388.286687 | -388.27756 | -388.276616 | -388.320026 | 35.871 | COC1(C)CCC2CC12 | COC1(C)CCC2CC21 | false | CCC1(C)CCC2CC21 | C1CC2CC2C1 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
73,641 | 2.41701 | 1.61189 | 1.38824 | 2.9528 | 74.87 | -0.2364 | -0.0221 | 0.2143 | 1,032.505 | 0.159233 | -423.045004 | -423.036731 | -423.035787 | -423.078064 | 31.442 | CC12COCC1CC2=O | CC12COCC1CC2=O | true | CC1CC2CCCC12C | O=C1CC2COCC12 | 126.155 | 32.04 | 0.6119 | 2 | 0 |
45,913 | 3.01344 | 1.52956 | 1.04288 | 2.4806 | 66.98 | -0.2572 | -0.0685 | 0.1887 | 1,063.4531 | 0.102861 | -470.049276 | -470.04175 | -470.040806 | -470.081813 | 27.828 | N=C1CNC(=N)C(=O)O1 | N=C1CNC(=N)C(=O)O1 | true | CC1CCC(C)C(C)C1 | N=C1CNC(=N)C(=O)O1 | 127.103 | 29.5481 | -0.91266 | 4 | 3 |
123,402 | 4.82774 | 0.87871 | 0.84 | 4.8993 | 77.41 | -0.2491 | 0.0031 | 0.2522 | 1,399.4221 | 0.149867 | -398.117033 | -398.109017 | -398.108073 | -398.151186 | 29.566 | C(C1CC1)C1=CN=NN1 | c1nn[nH]c1CC1CC1 | false | C1CCC(CC2CC2)C1 | c1nn[nH]c1CC1CC1 | 123.159 | 32.8107 | 0.7572 | 2 | 1 |
26,841 | 3.55833 | 1.16067 | 0.87603 | 5.4022 | 73.61 | -0.2052 | -0.0633 | 0.142 | 1,209.3612 | 0.088698 | -489.917415 | -489.909253 | -489.908309 | -489.950156 | 29.444 | NC1=C(O)N=C(O1)C=O | Nc1oc(C=O)nc1O | false | CCC1CC(C)C(C)C1 | c1cocn1 | 128.087 | 27.9677 | -0.2251 | 5 | 2 |
116,305 | 2.37546 | 1.31533 | 0.95977 | 1.3639 | 75.6 | -0.2509 | 0.0809 | 0.3317 | 1,308.0073 | 0.181559 | -461.348755 | -461.338887 | -461.337942 | -461.384289 | 34.613 | COC1CCOC1OC | COC1CCOC1OC | true | CCC1CCCC1CC | C1CCOC1 | 132.159 | 32.163 | 0.3942 | 3 | 0 |
74,128 | 2.06736 | 1.72128 | 0.95013 | 3.8368 | 76.85 | -0.2632 | -0.0476 | 0.2156 | 1,186.15 | 0.124154 | -437.953568 | -437.945338 | -437.944394 | -437.98719 | 30.137 | CC1=CC(=N)OC(=O)C1 | CC1=CC(=N)OC(=O)C1 | true | CC1CC(C)CC(C)C1 | N=C1C=CCC(=O)O1 | 125.127 | 32.1927 | 0.85687 | 3 | 1 |
20,778 | 3.3537 | 2.33405 | 1.38794 | 2.1533 | 65.49 | -0.2637 | -0.076 | 0.1877 | 827.5826 | 0.095193 | -394.717141 | -394.710341 | -394.709397 | -394.748157 | 25.215 | CC1=NON=CC1=N | Cc1noncc1=N | false | CC1CCCCC1C | N=c1cnonc1 | 111.104 | 24.8897 | -0.14251 | 4 | 1 |
27,025 | 2.99309 | 1.35984 | 0.93651 | 5.1342 | 72.44 | -0.2089 | -0.0216 | 0.1872 | 1,143.2662 | 0.09073 | -448.962404 | -448.954444 | -448.9535 | -448.994923 | 29.484 | NC1=C(OC(=N)N1)C#N | N#Cc1oc(=N)[nH]c1N | false | CCC1CC(C)CC1C | N=c1[nH]cco1 | 124.103 | 28.0408 | -0.45895 | 4 | 3 |
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