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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
115,426 | 3.14939 | 1.08603 | 0.87478 | 0.7162 | 78.42 | -0.2599 | 0.0355 | 0.2954 | 1,347.2355 | 0.158208 | -422.99453 | -422.985322 | -422.984378 | -423.029117 | 33.62 | COC1CCC(O1)C#C | C#CC1CCC(OC)O1 | false | CCC1CCC(CC)C1 | C1CCOC1 | 126.155 | 33.737 | 0.7711 | 2 | 0 |
21,327 | 6.06491 | 1.39659 | 1.14362 | 3.477 | 63.23 | -0.2523 | 0.0087 | 0.261 | 957.3764 | 0.098078 | -357.677877 | -357.671008 | -357.670064 | -357.711234 | 24.187 | N#CCC1=CC=NN1 | N#CCc1ccn[nH]1 | false | CCCC1CCCC1 | c1cn[nH]c1 | 107.116 | 27.9047 | 0.47578 | 2 | 1 |
84,261 | 2.96714 | 1.56173 | 1.10291 | 3.3097 | 75.51 | -0.24 | -0.0116 | 0.2284 | 1,093.8702 | 0.137145 | -418.033062 | -418.025084 | -418.02414 | -418.066036 | 29.382 | CC1N=C2CCN2C1=O | CC1N=C2CCN2C1=O | true | CC1CC2CCC2C1C | O=C1CN=C2CCN12 | 124.143 | 33.227 | 0.0193 | 2 | 0 |
73,106 | 2.80038 | 1.4906 | 1.22351 | 3.2237 | 79.67 | -0.2518 | 0.0323 | 0.2841 | 1,099.0331 | 0.172097 | -403.171393 | -403.163249 | -403.162304 | -403.204132 | 31.997 | CC12CCC1OC(=N)C2 | CC12CCC1OC(=N)C2 | true | CC1CC2CCC2(C)C1 | N=C1CC2CCC2O1 | 125.171 | 34.5577 | 1.55267 | 2 | 1 |
49,851 | 3.5419 | 1.28894 | 1.04496 | 2.4093 | 67.43 | -0.2513 | -0.0386 | 0.2127 | 1,097.9324 | 0.112985 | -453.933682 | -453.926079 | -453.925135 | -453.966606 | 27.928 | N=C1OC(C=O)C2NC12 | N=C1OC(C=O)C2NC12 | true | CCC1CC(C)C2CC12 | N=C1OCC2NC12 | 126.115 | 29.3754 | -1.09823 | 4 | 2 |
132,177 | 3.25714 | 1.33111 | 0.94494 | 3.4953 | 56.45 | -0.2577 | -0.0512 | 0.2065 | 1,061.4832 | 0.064663 | -541.781905 | -541.775142 | -541.774198 | -541.813434 | 25.105 | FC1=CC(=O)C(F)=CO1 | O=c1cc(F)occ1F | false | CC1CCC(C)C(C)C1 | O=c1ccocc1 | 132.065 | 24.894 | 0.918 | 2 | 0 |
98,152 | 2.0179 | 1.23543 | 0.98673 | 2.8222 | 68.59 | -0.287 | -0.0621 | 0.2248 | 1,228.2308 | 0.097121 | -436.66031 | -436.650694 | -436.64975 | -436.695956 | 32.921 | OCC(=O)C(C#C)C#N | C#CC(C#N)C(=O)CO | false | CCC(C)C(CC)CC | 123.111 | 30.0288 | -0.67922 | 3 | 1 | |
52,477 | 4.62223 | 0.52337 | 0.48197 | 3.0163 | 99.61 | -0.2341 | -0.0369 | 0.1971 | 2,242.8165 | 0.132021 | -384.662326 | -384.651581 | -384.650636 | -384.70056 | 35.654 | CC#CC#CC(C)C=O | CC#CC#CC(C)C=O | true | CCCCCC(C)CC | 120.151 | 36.454 | 0.8481 | 1 | 0 | |
74,202 | 3.01909 | 1.38884 | 0.95776 | 7.7066 | 82.54 | -0.1754 | -0.0626 | 0.1128 | 1,173.0666 | 0.123743 | -437.902854 | -437.894473 | -437.893528 | -437.935525 | 31.841 | CC1=CC(=O)[CH-]OC1=[NH2+] | Cc1cc(=O)[cH-]oc1=[NH2+] | false | CC1CCC(C)C(C)C1 | [NH2+]=c1ccc(=O)[cH-]o1 | 125.127 | 30.3684 | -1.67308 | 2 | 1 |
17,938 | 3.41823 | 2.36321 | 2.11796 | 1.7388 | 68.27 | -0.2225 | 0.0024 | 0.2249 | 738.5237 | 0.131234 | -346.561722 | -346.555395 | -346.55445 | -346.591732 | 25.694 | CC12C3OC1C=CC23 | CC12C3C=CC1C2O3 | false | CC12C3CCC1C2C3 | C1=CC2C3OC1C23 | 108.14 | 29.398 | 0.9597 | 1 | 0 |
106,989 | 2.92808 | 1.26655 | 1.02067 | 3.472 | 80.13 | -0.2293 | -0.0135 | 0.2158 | 1,251.013 | 0.169581 | -403.131661 | -403.122247 | -403.121303 | -403.165989 | 34.688 | CCC12NC1C(C)C2=O | CCC12NC1C(C)C2=O | true | CCC12CC1C(C)C2C | O=C1CC2NC12 | 125.171 | 34.1167 | 0.3258 | 2 | 1 |
71,709 | 2.22229 | 2.11526 | 1.75504 | 1.8119 | 81.46 | -0.2182 | 0.0849 | 0.3031 | 938.2513 | 0.171098 | -365.941967 | -365.934282 | -365.933338 | -365.973422 | 31.438 | CC12C3C4C1CC2(C)N34 | CC12C3CC1(C)N1C3C12 | false | CC12CC3C4C1C4C32C | C1C2C3C1N1C2C31 | 121.183 | 34.034 | 0.8513 | 1 | 0 |
81,773 | 2.17179 | 1.69727 | 1.30617 | 2.4238 | 71.04 | -0.2363 | 0.0631 | 0.2994 | 1,063.7562 | 0.155467 | -460.126126 | -460.116453 | -460.115509 | -460.159719 | 36.528 | CC12OC1C(O)C2(C)O | CC1(O)C(O)C2OC21C | false | CC1C2CC2(C)C1(C)C | C1CC2OC12 | 130.143 | 29.9086 | -0.7306 | 3 | 2 |
50,817 | 2.44894 | 1.33043 | 0.93936 | 0.8251 | 79.1 | -0.2588 | -0.0176 | 0.2412 | 1,260.0301 | 0.160739 | -419.232224 | -419.223496 | -419.222552 | -419.266241 | 32.147 | N=C(NC=O)C1CCC1 | N=C(NC=O)C1CCC1 | true | CCCC(C)C1CCC1 | C1CCC1 | 126.159 | 34.2674 | 0.50977 | 2 | 2 |
124,232 | 4.95074 | 1.03599 | 0.86129 | 3.8871 | 69.27 | -0.2655 | -0.0205 | 0.245 | 1,279.3455 | 0.11216 | -453.943053 | -453.934997 | -453.934053 | -453.976973 | 28.891 | CC(=N)OC1=NOC=C1 | CC(=N)Oc1ccon1 | false | CC(C)CC1CCCC1 | c1cnoc1 | 126.115 | 30.5317 | 1.05057 | 4 | 1 |
88,080 | 3.29813 | 1.25562 | 1.16199 | 2.3875 | 78.61 | -0.2297 | 0.0742 | 0.3039 | 1,155.383 | 0.171776 | -403.109063 | -403.100907 | -403.099963 | -403.141644 | 32.074 | CC1NC11COC2CC12 | CC1NC12COC1CC12 | false | CC1CC12CCC1CC12 | C1C2OCC3(CN3)C12 | 125.171 | 33.1757 | 0.1356 | 2 | 1 |
26,993 | 3.02243 | 1.20084 | 0.88833 | 2.536 | 80 | -0.2104 | 0.0261 | 0.2365 | 1,271.6322 | 0.136753 | -380.930456 | -380.921614 | -380.92067 | -380.965239 | 31.742 | CC1=C(CC#N)NC=C1 | Cc1cc[nH]c1CC#N | false | CCCC1CCCC1C | c1cc[nH]c1 | 120.155 | 34.8467 | 1.3892 | 1 | 1 |
125,837 | 2.95172 | 1.4646 | 1.03581 | 4.2179 | 71.6 | -0.2495 | -0.0295 | 0.22 | 1,122.8113 | 0.124212 | -434.002922 | -433.994926 | -433.993982 | -434.036109 | 28.975 | CC1=NON=C1N1CC1 | Cc1nonc1N1CC1 | false | CC1CCCC1C1CC1 | c1nonc1N1CC1 | 125.131 | 31.248 | 0.19802 | 4 | 0 |
92,133 | 2.90977 | 1.74206 | 1.55227 | 1.5093 | 72.52 | -0.2238 | 0.0812 | 0.305 | 947.5086 | 0.161978 | -423.023244 | -423.016261 | -423.015317 | -423.054701 | 28.582 | CC1CC2OC3C(O2)C13 | CC1CC2OC3C(O2)C13 | true | CC1CC2CC3C(C2)C13 | C1CC2C3OC1OC23 | 126.155 | 30.805 | 0.7661 | 2 | 0 |
110,649 | 2.43482 | 1.55393 | 1.16324 | 1.5415 | 79.71 | -0.2185 | 0.0643 | 0.2828 | 1,145.52 | 0.169554 | -403.042808 | -403.033974 | -403.03303 | -403.076176 | 33.516 | COC1C2N3CC3C12C | COC1C2N3CC3C12C | true | CCC1C2C3CC3C12C | C1C2C1N1CC21 | 125.171 | 33.186 | 0.0877 | 2 | 0 |
95,607 | 2.32062 | 1.79004 | 1.04522 | 5.3813 | 75.45 | -0.2246 | -0.0256 | 0.199 | 1,123.3313 | 0.150518 | -435.313384 | -435.304931 | -435.303987 | -435.346594 | 31.336 | CN1CCNC(=O)C1=N | CN1CCNC(=O)C1=N | true | CC1CCCC(C)C1C | N=C1NCCNC1=O | 127.147 | 33.3664 | -0.97473 | 2 | 2 |
33,830 | 4.69413 | 1.07475 | 1.00271 | 2.8743 | 77.6 | -0.2442 | 0.0154 | 0.2595 | 1,188.0559 | 0.122783 | -400.638213 | -400.630351 | -400.629406 | -400.670506 | 30.633 | C#CC12CC3(CN3)C1O2 | C#CC12CC3(CN3)C1O2 | true | CCC12CC1C1(CC1)C2 | C1NC12CC1OC12 | 121.139 | 31.7877 | -0.4971 | 2 | 1 |
91,008 | 4.27248 | 1.41334 | 1.25266 | 1.2049 | 75.04 | -0.2462 | 0.1016 | 0.3478 | 1,046.31 | 0.161046 | -422.98712 | -422.9801 | -422.979156 | -423.018246 | 28.935 | CC1OC2C3CC2C3O1 | CC1OC2C3CC2C3O1 | true | CC1CC2C3CC2C3C1 | C1OC2C3CC2C3O1 | 126.155 | 30.805 | 0.7661 | 2 | 0 |
108,978 | 3.66456 | 1.13514 | 1.05626 | 1.7719 | 83.81 | -0.2272 | 0.0104 | 0.2377 | 1,250.4331 | 0.184036 | -387.084517 | -387.076367 | -387.075422 | -387.117431 | 32.152 | CCC1=CC2CC(C1)O2 | CCC1=CC2CC(C1)O2 | true | CCC1CC2CC(C1)C2 | C1=CC2CC(C1)O2 | 124.183 | 36.269 | 1.884 | 1 | 0 |
109,624 | 2.02667 | 1.30696 | 1.03746 | 5.4839 | 81.37 | -0.2343 | 0.0378 | 0.2721 | 1,270.6441 | 0.170485 | -399.31287 | -399.302535 | -399.30159 | -399.347967 | 37.308 | CNC1C(N)C1(C)C#N | CNC1C(N)C1(C)C#N | true | CCC1C(C)C1(C)CC | C1CC1 | 125.175 | 34.5431 | -0.55482 | 3 | 2 |
74,653 | 4.23931 | 1.29832 | 1.14001 | 0.3976 | 89.22 | -0.2203 | 0.023 | 0.2432 | 1,149.9716 | 0.185082 | -349.931007 | -349.923675 | -349.922731 | -349.962366 | 30.567 | CC1=CC2C3CC2C3C1 | CC1=CC2C3CC2C3C1 | true | CC1CC2C3CC2C3C1 | C1=CC2C3CC2C3C1 | 120.195 | 36.951 | 2.2185 | 0 | 0 |
101,122 | 3.2582 | 1.08493 | 0.92892 | 1.0016 | 78.93 | -0.2335 | 0.0703 | 0.3038 | 1,345.0798 | 0.181132 | -424.183049 | -424.173635 | -424.17269 | -424.217446 | 35.398 | CCC(O)C12CC1CO2 | CCC(O)C12CC1CO2 | true | CCC(C)C12CCC1C2 | C1OC2CC12 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
20,574 | 4.64035 | 1.48825 | 1.27872 | 1.4133 | 61.9 | -0.262 | -0.0113 | 0.2507 | 946.1873 | 0.120366 | -395.984097 | -395.976476 | -395.975532 | -396.017358 | 27.197 | CC(O)C1=NNN=C1 | CC(O)c1cn[nH]n1 | false | CC(C)C1CCCC1 | c1cn[nH]n1 | 113.12 | 27.0165 | -0.142 | 3 | 2 |
69,140 | 2.61176 | 1.74556 | 1.33349 | 4.2441 | 75.41 | -0.2464 | -0.0112 | 0.2352 | 1,007.3505 | 0.148406 | -401.942445 | -401.93488 | -401.933936 | -401.97414 | 30.241 | CC12CN1C(=O)C1CC21 | CC12CN1C(=O)C1CC12 | false | CC1C2CC2C2(C)CC12 | O=C1C2CC2C2CN12 | 123.155 | 31.715 | 0.237 | 1 | 0 |
108,458 | 2.33352 | 1.74321 | 1.22587 | 4.2218 | 64.18 | -0.2414 | -0.0014 | 0.24 | 1,020.537 | 0.124547 | -475.002594 | -474.99457 | -474.993626 | -475.035622 | 29.624 | OCC12NCC1OC2=O | O=C1OC2CNC12CO | false | CCC12CCC1CC2C | O=C1OC2CNC12 | 129.115 | 27.6995 | -1.7539 | 4 | 2 |
66,343 | 2.92063 | 1.22791 | 1.15447 | 2.8472 | 78.03 | -0.2479 | -0.0416 | 0.2064 | 1,157.946 | 0.159381 | -423.054231 | -423.045808 | -423.044864 | -423.087208 | 32.593 | OC1(CCCC=C1)C=O | O=CC1(O)C=CCCC1 | false | CCC1(C)CCCCC1 | C1=CCCCC1 | 126.155 | 34.0048 | 0.6565 | 2 | 1 |
123,194 | 11.01508 | 0.40986 | 0.40106 | 1.1154 | 90.47 | -0.2556 | 0.0558 | 0.3114 | 2,725.7243 | 0.202478 | -388.257961 | -388.24648 | -388.245536 | -388.296123 | 39.768 | CCCCOCCC#C | C#CCCOCCCC | false | CCCCCCCCC | 126.199 | 39.177 | 1.8264 | 1 | 0 | |
63,322 | 2.60912 | 1.5307 | 1.2505 | 3.18 | 71.6 | -0.2331 | -0.0157 | 0.2174 | 1,055.0186 | 0.146953 | -439.089606 | -439.081244 | -439.0803 | -439.122165 | 32.718 | CC1(O)CC(=O)C2NC12 | CC1(O)CC(=O)C2NC21 | false | CC1CC(C)(C)C2CC12 | O=C1CCC2NC12 | 127.143 | 30.9595 | -0.9494 | 3 | 2 |
130,283 | 7.34684 | 0.88916 | 0.79396 | 1.761 | 64.99 | -0.2446 | -0.0258 | 0.2188 | 1,337.2223 | 0.089723 | -486.059766 | -486.051794 | -486.05085 | -486.09356 | 28.059 | NC1=NOC(OC=N)=N1 | N=COc1nc(N)no1 | false | CCCC1CCC(C)C1 | c1ncon1 | 128.091 | 28.1221 | -0.36233 | 6 | 2 |
18,176 | 4.67343 | 1.6117 | 1.30439 | 4.6091 | 72.98 | -0.2517 | -0.0423 | 0.2094 | 914.3592 | 0.120988 | -325.545176 | -325.538663 | -325.537719 | -325.575805 | 25.235 | N#CC1=CCC2CC12 | N#CC1=CCC2CC12 | true | CCC1CCC2CC12 | C1=CC2CC2C1 | 105.14 | 29.91 | 1.47618 | 1 | 0 |
98,144 | 2.27945 | 1.22992 | 0.83143 | 2.2164 | 75.92 | -0.2708 | -0.0396 | 0.2312 | 1,350.7448 | 0.120209 | -400.739444 | -400.729415 | -400.72847 | -400.775645 | 34.618 | CCC(=O)C(C#C)C#N | C#CC(C#N)C(=O)CC | false | CCC(C)C(CC)CC | 121.139 | 33.234 | 0.73848 | 2 | 0 | |
19,091 | 3.65162 | 2.46151 | 2.37655 | 1.5201 | 69.39 | -0.2365 | 0.0746 | 0.311 | 707.0444 | 0.158323 | -347.743999 | -347.738678 | -347.737734 | -347.772988 | 23.834 | C1C2CC1C1CC2O1 | C1C2CC1C1CC2O1 | true | C1C2CC1C1CC2C1 | C1C2CC1C1CC2O1 | 110.156 | 29.492 | 1.1837 | 1 | 0 |
125,377 | 3.08599 | 1.39096 | 1.03053 | 2.8074 | 74.99 | -0.2339 | 0.0187 | 0.2526 | 1,138.7039 | 0.137221 | -418.008847 | -418.000672 | -417.999728 | -418.041994 | 30.148 | CC1=CNN=C1C1CO1 | Cc1c[nH]nc1C1CO1 | false | CC1CCCC1C1CC1 | c1cc(C2CO2)n[nH]1 | 124.143 | 32.0177 | 0.78942 | 2 | 1 |
60,454 | 4.59513 | 0.54514 | 0.5096 | 1.6875 | 90.49 | -0.2619 | 0.0848 | 0.3467 | 2,241.3596 | 0.227131 | -389.481978 | -389.471034 | -389.47009 | -389.519141 | 39.603 | CC(C)CCCC1CO1 | CC(C)CCCC1CO1 | true | CC(C)CCCC1CC1 | C1CO1 | 128.215 | 38.429 | 2.2115 | 1 | 0 |
123,765 | 4.84411 | 1.08183 | 1.0101 | 3.3054 | 70 | -0.2415 | -0.0013 | 0.2402 | 1,181.0106 | 0.127421 | -434.066486 | -434.05908 | -434.058136 | -434.099974 | 26.599 | C1CC(O1)C1=NNC=N1 | c1nc(C2CCO2)n[nH]1 | false | C1CCC(C2CCC2)C1 | c1nc(C2CCO2)n[nH]1 | 125.131 | 29.6927 | 0.2661 | 3 | 1 |
47,377 | 2.91884 | 1.24631 | 0.92051 | 3.7635 | 75.69 | -0.2348 | 0.0236 | 0.2584 | 1,229.8123 | 0.137468 | -418.00019 | -417.991892 | -417.990947 | -418.033324 | 31.502 | O=C1CNCC(N1)C#C | C#CC1CNCC(=O)N1 | false | CCC1CCCC(C)C1 | O=C1CNCCN1 | 124.143 | 33.6334 | -1.2924 | 2 | 2 |
126,316 | 2.92631 | 1.17785 | 0.90256 | 1.7281 | 84.46 | -0.1922 | 0.0371 | 0.2293 | 1,352.0621 | 0.171875 | -399.359334 | -399.349537 | -399.348593 | -399.394871 | 35.253 | CCC1=CN(C)N=C1N | CCc1cn(C)nc1N | false | CCC1CC(C)CC1C | c1cn[nH]c1 | 125.175 | 36.9984 | 0.5647 | 3 | 1 |
53,159 | 4.60467 | 0.83026 | 0.76857 | 1.9338 | 83.4 | -0.2341 | 0.053 | 0.287 | 1,520.8997 | 0.146872 | -401.844794 | -401.835781 | -401.834837 | -401.880242 | 32.66 | CC#CC1C2NC1C2O | CC#CC1C2NC1C2O | true | CCCC1C2CC1C2C | C1C2CC1N2 | 123.155 | 33.6585 | -0.6592 | 2 | 2 |
133,806 | 3.13826 | 0.89404 | 0.8367 | 2.7442 | 54.98 | -0.268 | 0.0704 | 0.3385 | 1,367.8457 | 0.119301 | -606.513834 | -606.504433 | -606.503489 | -606.550494 | 32.527 | OCCOCC(F)(F)F | OCCOCC(F)(F)F | true | CCCCCC(C)(C)C | 144.092 | 23.9598 | 0.5576 | 2 | 1 | |
42,027 | 3.09585 | 1.45922 | 1.06215 | 0.663 | 78.15 | -0.2399 | 0.0871 | 0.3269 | 1,156.9482 | 0.186235 | -424.239333 | -424.231769 | -424.230825 | -424.271386 | 30.281 | C1CC2OCCCC2O1 | C1COC2CCOC2C1 | false | C1CCC2CCCC2C1 | C1COC2CCOC2C1 | 128.171 | 33.331 | 0.9543 | 2 | 0 |
6,295 | 3.50975 | 1.19416 | 0.93057 | 4.0649 | 65.17 | -0.2467 | -0.0217 | 0.2251 | 1,222.9751 | 0.15051 | -422.086193 | -422.076784 | -422.07584 | -422.120632 | 33.588 | CC(O)CC(O)C=O | CC(O)CC(O)C=O | true | CCC(C)CC(C)C | 118.132 | 28.3686 | -0.6829 | 3 | 2 | |
27,465 | 2.63543 | 1.78614 | 1.18391 | 2.5218 | 69.79 | -0.2548 | -0.0921 | 0.1626 | 976.6517 | 0.091352 | -448.943695 | -448.936645 | -448.935701 | -448.975368 | 26.357 | OC1=NC(=N)C=NC=N1 | N=c1cncnc(O)n1 | false | CC1CCCCC(C)C1 | N=c1cncncn1 | 124.103 | 27.3465 | -0.94333 | 5 | 2 |
106,399 | 2.43606 | 1.28625 | 1.21187 | 1.435 | 86.28 | -0.2626 | 0.075 | 0.3376 | 1,214.1036 | 0.204806 | -388.235373 | -388.225642 | -388.224698 | -388.269668 | 37.359 | CC1(C)C2CC1(CO)C2 | CC1(C)C2CC1(CO)C2 | true | CCC12CC(C1)C2(C)C | C1C2CC1C2 | 126.199 | 36.0238 | 1.4149 | 1 | 1 |
73,903 | 2.76021 | 1.29828 | 0.89268 | 3.3322 | 82.85 | -0.2108 | -0.032 | 0.1788 | 1,245.1382 | 0.122718 | -400.775962 | -400.767136 | -400.766192 | -400.809376 | 32.737 | CC1=C(NC(=O)C1)C#C | C#CC1=C(C)CC(=O)N1 | false | CCC1CC(C)CC1C | O=C1CC=CN1 | 121.139 | 34.2927 | 0.4135 | 1 | 1 |
94,885 | 2.6727 | 1.69363 | 1.34596 | 1.1563 | 73.53 | -0.2285 | 0.0519 | 0.2803 | 1,007.3261 | 0.160415 | -422.975181 | -422.967575 | -422.966631 | -423.006856 | 30.808 | OC1CCC23CC12OC3 | OC1CCC23COC12C3 | false | CC1CCC23CCC12C3 | C1CC23COC2(C1)C3 | 126.155 | 30.9738 | 0.3002 | 2 | 1 |
103,468 | 2.29074 | 1.49363 | 1.11647 | 1.7615 | 85.8 | -0.2246 | 0.0774 | 0.302 | 1,226.8117 | 0.203895 | -388.256371 | -388.246373 | -388.245429 | -388.291074 | 37.741 | CCC1(C)C2OCC12C | CCC1(C)C2OCC21C | false | CCC1(C)C2CCC21C | C1OC2CC12 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
84,316 | 2.72424 | 1.61404 | 1.20675 | 4.5565 | 78.24 | -0.242 | -0.0412 | 0.2008 | 1,058.3945 | 0.149036 | -401.960032 | -401.952146 | -401.951202 | -401.99318 | 30.231 | CC1C=CC(=O)N2CC12 | CC1C=CC(=O)N2CC12 | true | CC1CCC(C)C2CC12 | O=C1C=CCC2CN12 | 123.155 | 33.805 | 0.4031 | 1 | 0 |
104,545 | 2.44248 | 1.30867 | 1.0372 | 2.699 | 80.23 | -0.2652 | 0.0136 | 0.2788 | 1,220.2688 | 0.14534 | -401.921409 | -401.912211 | -401.911267 | -401.955383 | 34.435 | CCC1(CC(=N)O1)C#C | C#CC1(CC)CC(=N)O1 | false | CCC1(CC)CC(C)C1 | N=C1CCO1 | 123.155 | 35.2837 | 1.16597 | 2 | 1 |
130,116 | 5.59286 | 0.92761 | 0.85024 | 2.3068 | 80.78 | -0.195 | 0.0324 | 0.2275 | 1,370.7993 | 0.150189 | -398.138401 | -398.130048 | -398.129104 | -398.17167 | 31.915 | NC1=NNC(=C1)C1CC1 | Nc1cc(C2CC2)[nH]n1 | false | CC1CCC(C2CC2)C1 | c1cc(C2CC2)[nH]n1 | 123.159 | 34.9751 | 0.8693 | 2 | 2 |
116,834 | 11.05162 | 0.3733 | 0.37166 | 1.4185 | 96.05 | -0.238 | -0.0176 | 0.2204 | 2,869.6276 | 0.132556 | -421.747985 | -421.737201 | -421.736257 | -421.786211 | 35.39 | COCC#CC#CCO | COCC#CC#CCO | true | CCCCCCCCC | 124.139 | 34.5138 | -0.3681 | 2 | 1 | |
24,192 | 4.04486 | 1.5735 | 1.3685 | 0.9814 | 78.32 | -0.1917 | 0.024 | 0.2158 | 954.101 | 0.139658 | -384.664279 | -384.658051 | -384.657107 | -384.695058 | 25.912 | C1C2CC1C1=C2OC=C1 | c1cc2c(o1)C1CC2C1 | false | C1CC2C3CC(C3)C2C1 | c1cc2c(o1)C1CC2C1 | 120.151 | 33.424 | 2.2542 | 1 | 0 |
86,307 | 1.96236 | 1.72017 | 1.13589 | 1.9354 | 82.22 | -0.2126 | 0.0728 | 0.2854 | 1,185.4981 | 0.19349 | -404.303025 | -404.293718 | -404.292774 | -404.337162 | 34.887 | CC1CN(C)C11COC1 | CC1CN(C)C12COC2 | false | CC1CC(C)C12CCC2 | C1CC2(COC2)N1 | 127.187 | 35.344 | 0.3369 | 2 | 0 |
13,814 | 3.94608 | 1.11651 | 1.00386 | 2.2582 | 64.44 | -0.2623 | 0.0638 | 0.3261 | 1,204.1839 | 0.151281 | -422.044768 | -422.035432 | -422.034488 | -422.079642 | 33.052 | CC(O)C1OC1CO | CC(O)C1OC1CO | true | CCC1CC1C(C)C | C1CO1 | 118.132 | 27.4276 | -0.8731 | 3 | 2 |
26,428 | 3.52051 | 1.07277 | 1.03465 | 2.0659 | 75.79 | -0.2264 | -0.0306 | 0.1958 | 1,213.7791 | 0.136331 | -418.060511 | -418.051861 | -418.050917 | -418.095383 | 30.793 | CC(C=O)C1=NC=CN1 | CC(C=O)c1ncc[nH]1 | false | CCC(C)C1CCCC1 | c1c[nH]cn1 | 124.143 | 33.0667 | 0.7121 | 2 | 1 |
15,792 | 3.22239 | 1.41326 | 1.10597 | 3.769 | 70.47 | -0.2451 | 0.0163 | 0.2614 | 1,105.0555 | 0.153299 | -381.090997 | -381.08226 | -381.081316 | -381.12518 | 30.841 | CC(OC=N)C1CN1 | CC(OC=N)C1CN1 | true | CCCC(C)C1CC1 | C1CN1 | 114.148 | 31.1214 | -0.02963 | 3 | 2 |
69,751 | 2.89234 | 1.55455 | 1.27755 | 4.1466 | 75.99 | -0.2183 | -0.0124 | 0.2059 | 1,038.2908 | 0.147256 | -401.903073 | -401.895322 | -401.894378 | -401.935128 | 30.664 | CC12NC1C1CC(=O)C21 | CC12NC1C1CC(=O)C12 | false | CC1CC2C3CC3(C)C12 | O=C1CC2C3NC3C12 | 123.155 | 31.9327 | -0.0643 | 2 | 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 |
26,352 | 2.50553 | 1.44449 | 0.94435 | 1.8943 | 74.7 | -0.193 | 0.0416 | 0.2347 | 1,209.5623 | 0.147412 | -439.11021 | -439.101009 | -439.100064 | -439.144295 | 34.724 | CC(O)C1=CNC=C1O | CC(O)c1c[nH]cc1O | false | CC(C)C1CCCC1C | c1cc[nH]c1 | 127.143 | 33.0913 | 0.7736 | 2 | 3 |
123,076 | 7.49331 | 0.3753 | 0.36299 | 0.1467 | 100.15 | -0.2391 | 0.0652 | 0.3043 | 3,067.793 | 0.226295 | -352.351013 | -352.338778 | -352.337834 | -352.391262 | 41.609 | CCCCCCC#CC | CC#CCCCCCC | false | CCCCCCCCC | 124.227 | 42.209 | 2.9801 | 0 | 0 | |
32,741 | 3.18453 | 1.04119 | 0.8122 | 2.758 | 80.6 | -0.1932 | 0.0225 | 0.2157 | 1,438.4043 | 0.159382 | -419.242218 | -419.232818 | -419.231874 | -419.27745 | 33.436 | CCNC1=C(C)N=CO1 | CCNc1ocnc1C | false | CCCC1CCCC1C | c1cocn1 | 126.159 | 35.4037 | 1.41482 | 3 | 1 |
86,812 | 4.18453 | 0.72374 | 0.71403 | 3.2388 | 83.32 | -0.2424 | 0.0354 | 0.2778 | 1,697.4864 | 0.193264 | -404.384817 | -404.374511 | -404.373567 | -404.421957 | 37.304 | CC1CC(CC(N)=O)C1 | CC1CC(CC(N)=O)C1 | true | CC(C)CC1CC(C)C1 | C1CCC1 | 127.187 | 35.6994 | 0.9079 | 1 | 1 |
122,988 | 3.75661 | 0.74292 | 0.67821 | 2.4987 | 76.38 | -0.2637 | 0.0703 | 0.334 | 1,701.8521 | 0.179725 | -461.328252 | -461.31788 | -461.316936 | -461.365001 | 36.796 | CC1(COCCO)CO1 | CC1(COCCO)CO1 | true | CCCCCC1(C)CC1 | C1CO1 | 132.159 | 32.2618 | -0.2158 | 3 | 1 |
80,555 | 2.74485 | 1.39602 | 1.23438 | 1.0313 | 84.56 | -0.2288 | 0.0131 | 0.2419 | 1,146.6356 | 0.182628 | -387.086248 | -387.077524 | -387.07658 | -387.119422 | 33.842 | CC1C2OC(C)C=CC12 | CC1C=CC2C(C)C2O1 | false | CC1CCC2C(C)C2C1 | C1=CC2CC2OC1 | 124.183 | 36.129 | 1.5958 | 1 | 0 |
118,393 | 1.62964 | 1.22502 | 0.73091 | 2.8905 | 77.59 | -0.2438 | -0.0435 | 0.2003 | 1,529.9307 | 0.156971 | -419.221572 | -419.211139 | -419.210195 | -419.258641 | 35.708 | CCNC(CC#N)C=O | CCNC(C=O)CC#N | false | CCCC(CC)CCC | 126.159 | 33.7587 | 0.07708 | 3 | 1 | |
124,915 | 2.04285 | 1.87256 | 0.98381 | 2.6883 | 77.57 | -0.2296 | -0.015 | 0.2146 | 1,140.4232 | 0.11143 | -416.787388 | -416.778605 | -416.77766 | -416.820786 | 32.399 | CC1=C(C#C)C(N)=NO1 | C#Cc1c(N)noc1C | false | CCC1C(C)CCC1C | c1cnoc1 | 122.127 | 33.5874 | 0.54652 | 3 | 1 |
50,040 | 3.51175 | 0.99924 | 0.92075 | 2.165 | 77.12 | -0.2496 | -0.0232 | 0.2264 | 1,308.598 | 0.159507 | -423.025396 | -423.01701 | -423.016066 | -423.059326 | 31.141 | O=CC1CC11CCOC1 | O=CC1CC12CCOC2 | false | CCC1CC12CCCC2 | C1CC2(CC2)CO1 | 126.155 | 32.04 | 0.6119 | 2 | 0 |
49,378 | 2.20101 | 1.44124 | 0.98563 | 3.3652 | 66.25 | -0.2796 | -0.0564 | 0.2232 | 1,146.0332 | 0.08651 | -456.552206 | -456.543953 | -456.543009 | -456.585889 | 28.942 | O=CC1C(OC1=O)C#C | C#CC1OC(=O)C1C=O | false | CCC1CC(C)C1CC | O=C1CCO1 | 124.095 | 28.267 | -0.6399 | 3 | 0 |
78,196 | 3.00855 | 1.2452 | 1.04951 | 4.1615 | 76.66 | -0.2671 | 0.023 | 0.2901 | 1,181.0912 | 0.147266 | -401.928916 | -401.920233 | -401.919289 | -401.962115 | 32.628 | CC1C2C1C(C#N)C2O | CC1C2C(O)C(C#N)C12 | false | CCC1C(C)C2C(C)C12 | C1CC2CC12 | 123.155 | 31.2538 | 0.38278 | 2 | 1 |
96,100 | 2.70841 | 1.45572 | 1.09416 | 1.4899 | 78.97 | -0.2484 | 0.0893 | 0.3377 | 1,178.5047 | 0.182879 | -424.22743 | -424.21903 | -424.218085 | -424.260015 | 33.421 | CC1OCCC2(CC2)O1 | CC1OCCC2(CC2)O1 | true | CC1CCCC2(CC2)C1 | C1CC2(CC2)OCO1 | 128.171 | 33.081 | 1.3019 | 2 | 0 |
68,395 | 2.56523 | 1.95387 | 1.44165 | 1.3973 | 73.67 | -0.233 | 0.0735 | 0.3066 | 950.1604 | 0.160728 | -422.991556 | -422.984439 | -422.983495 | -423.022416 | 30.437 | OC12CC(C1)OC1CC21 | OC12CC(C1)OC1CC12 | false | CC12CC(CC3CC31)C2 | C1C2CC1C1CC1O2 | 126.155 | 30.9518 | 0.2986 | 2 | 1 |
132,281 | 2.06978 | 1.90621 | 0.9984 | 1.8839 | 65.38 | -0.2675 | -0.0675 | 0.1999 | 1,084.2536 | 0.088348 | -494.076597 | -494.069013 | -494.068069 | -494.109202 | 27.362 | CC1=NC(=N)OC(F)=N1 | Cc1nc(F)oc(=N)n1 | false | CC1CC(C)CC(C)C1 | N=c1ncnco1 | 129.094 | 24.8477 | -0.00341 | 4 | 1 |
34,989 | 2.77684 | 1.72863 | 1.48983 | 4.9301 | 72.36 | -0.2445 | 0.0143 | 0.2587 | 923.7911 | 0.126789 | -396.881658 | -396.874712 | -396.873768 | -396.912999 | 27.348 | N#CC1C2C3NC3CN12 | N#CC1C2C3NC3CN12 | true | CCC1C2CC3CC3C12 | C1C2NC2C2CN12 | 121.143 | 30.6067 | -1.08322 | 3 | 1 |
125,167 | 3.38188 | 1.57134 | 1.08728 | 3.8429 | 78.35 | -0.2384 | -0.0263 | 0.2121 | 1,068.8864 | 0.125787 | -400.761304 | -400.754033 | -400.753089 | -400.793204 | 27.793 | CC1=C2CC=CC2=NO1 | Cc1onc2c1CC=C2 | false | CC1CCC2CCCC12 | C1=Cc2nocc2C1 | 121.139 | 33.978 | 1.55232 | 2 | 0 |
89,347 | 2.21545 | 1.54092 | 1.10291 | 2.9472 | 84.94 | -0.2391 | -0.0217 | 0.2173 | 1,193.5584 | 0.180858 | -387.090981 | -387.081602 | -387.080658 | -387.124657 | 35.474 | CC1CC2(C)CC12C=O | CC1CC2(C)CC12C=O | true | CCC12CC1(C)CC2C | C1CC2CC12 | 124.183 | 35.002 | 1.6215 | 1 | 0 |
68,646 | 2.47855 | 2.12117 | 1.59016 | 3.5272 | 63.72 | -0.2583 | -0.0367 | 0.2216 | 871.951 | 0.112848 | -457.79069 | -457.783704 | -457.78276 | -457.821856 | 27.545 | CC12OC(OC1=O)C=C2 | CC12C=CC(OC1=O)O2 | false | CC1CC2CCC1(C)C2 | O=C1OC2C=CC1O2 | 126.111 | 28.51 | 0.2144 | 3 | 0 |
120,825 | 2.34006 | 1.01448 | 0.77323 | 3.7073 | 74.27 | -0.256 | 0.0018 | 0.2578 | 1,501.2284 | 0.156275 | -460.153719 | -460.143877 | -460.142933 | -460.189836 | 34.208 | CCOC1CC1OC=O | CCOC1CC1OC=O | true | CCCC1CC1CCC | C1CC1 | 130.143 | 30.968 | 0.3368 | 3 | 0 |
57,985 | 3.67022 | 0.88973 | 0.78051 | 4.0284 | 70.57 | -0.2664 | -0.0132 | 0.2532 | 1,442.2156 | 0.133809 | -455.153024 | -455.143243 | -455.142299 | -455.188712 | 34.357 | CC(O)C(=N)OCC#N | CC(O)C(=N)OCC#N | true | CCCCC(C)C(C)C | 128.131 | 30.9725 | -0.11535 | 4 | 2 | |
27,771 | 2.06332 | 1.7446 | 0.95086 | 2.5288 | 79.68 | -0.1993 | -0.0285 | 0.1708 | 1,185.9748 | 0.124142 | -437.93669 | -437.928499 | -437.927555 | -437.969353 | 31.198 | CC1=CC(=N)OC(O)=C1 | Cc1cc(O)oc(=N)c1 | false | CC1CC(C)CC(C)C1 | N=c1cccco1 | 125.127 | 30.9645 | 0.77309 | 3 | 2 |
131,002 | 7.78189 | 0.75266 | 0.68925 | 0.7926 | 57.43 | -0.2859 | -0.08 | 0.2059 | 1,464.7132 | 0.074963 | -505.872536 | -505.864693 | -505.863748 | -505.906721 | 26.033 | O=CCOC1=NON=N1 | O=CCOc1nnon1 | false | CCCCC1CCCC1 | c1nnon1 | 129.075 | 23.652 | -0.9577 | 6 | 0 |
43,308 | 2.90909 | 1.96027 | 1.4506 | 4.2752 | 73.29 | -0.2378 | -0.0381 | 0.1997 | 899.1698 | 0.126793 | -400.742363 | -400.735896 | -400.734952 | -400.773119 | 26.179 | O=C1C=CC2C3CC3N12 | O=C1C=CC2C3CC3N12 | true | CC1CCC2C3CC3C12 | O=C1C=CC2C3CC3N12 | 121.139 | 31.669 | 0.1555 | 1 | 0 |
83,299 | 2.53923 | 1.84338 | 1.4551 | 4.2972 | 71.67 | -0.2299 | 0.022 | 0.2518 | 962.2363 | 0.150126 | -439.118058 | -439.110557 | -439.109613 | -439.149982 | 28.947 | CN1C2COC(C2)C1=O | CN1C(=O)C2CC1CO2 | false | CC1C2CCC(C2)C1C | O=C1NC2COC1C2 | 127.143 | 30.915 | -0.3841 | 2 | 0 |
81,429 | 3.1409 | 1.39401 | 1.2941 | 0.1145 | 88.98 | -0.2399 | 0.0977 | 0.3377 | 1,133.8845 | 0.207584 | -351.122572 | -351.11444 | -351.113496 | -351.154427 | 33.973 | CC1C2CC1C1(C)CC21 | CC1C2CC1C1(C)CC21 | true | CC1C2CC1C1(C)CC21 | C1C2CC1C1CC21 | 122.211 | 36.975 | 2.2984 | 0 | 0 |
110,334 | 2.26382 | 1.44216 | 1.31357 | 2.5924 | 71.62 | -0.2399 | -0.0175 | 0.2224 | 1,094.8654 | 0.146425 | -439.060461 | -439.05154 | -439.050596 | -439.094196 | 32.791 | CCC1C2C(O)C(=O)N12 | CCC1C2C(O)C(=O)N12 | true | CCC1C2C(C)C(C)C12 | O=C1CC2CN12 | 127.143 | 30.7198 | -0.6497 | 2 | 1 |
3,550 | 4.87976 | 2.79189 | 2.49675 | 0.2579 | 66.76 | -0.2433 | 0.0989 | 0.3422 | 636.57 | 0.150143 | -272.533448 | -272.52758 | -272.526636 | -272.562685 | 23.884 | CC1C2C3CC1C23 | CC1C2CC3C1C23 | false | CC1C2CC3C1C23 | C1C2CC3C1C23 | 94.157 | 27.741 | 1.5182 | 0 | 0 |
5,159 | 6.2125 | 1.45952 | 1.18186 | 3.5362 | 64.51 | -0.213 | -0.0022 | 0.2108 | 944.0356 | 0.097477 | -394.805018 | -394.798165 | -394.797221 | -394.836808 | 24.542 | N=CNC1=NC=CO1 | N=CNc1ncco1 | false | CCCC1CCCC1 | c1cocn1 | 111.104 | 28.9094 | 0.69357 | 3 | 2 |
57,780 | 3.35697 | 0.70598 | 0.6229 | 0.2347 | 97.78 | -0.2243 | 0.054 | 0.2783 | 1,912.9943 | 0.203792 | -351.131966 | -351.121079 | -351.120135 | -351.170078 | 39.403 | CC(C)C#CC1CC1C | CC(C)C#CC1CC1C | true | CC(C)CCC1CC1C | C1CC1 | 122.211 | 39.885 | 2.3018 | 0 | 0 |
24,650 | 4.4881 | 1.27631 | 1.03297 | 1.4847 | 80.42 | -0.2297 | -0.0324 | 0.1972 | 1,125.3669 | 0.127396 | -396.957442 | -396.950352 | -396.949408 | -396.989424 | 26.727 | C1CN1C1=NC=CC=N1 | c1cnc(N2CC2)nc1 | false | C1CCC(C2CC2)CC1 | c1cnc(N2CC2)nc1 | 121.143 | 34.245 | 0.2966 | 3 | 0 |
21,876 | 4.23264 | 2.07251 | 1.39127 | 3.4265 | 51.74 | -0.2711 | -0.0997 | 0.1714 | 773.4256 | 0.062395 | -446.789041 | -446.783153 | -446.782209 | -446.819332 | 21.482 | OC1=NC(=O)NN=N1 | O=c1nc(O)nn[nH]1 | false | CC1CCCC(C)C1 | O=c1ncnn[nH]1 | 114.064 | 22.1125 | -1.7345 | 5 | 2 |
59,638 | 3.34936 | 0.94174 | 0.89113 | 1.5294 | 88.93 | -0.2371 | 0.0818 | 0.319 | 1,499.3056 | 0.228552 | -389.51474 | -389.50438 | -389.503436 | -389.550279 | 38.711 | CC(C)C1CC(C)CO1 | CC1COC(C(C)C)C1 | false | CC1CCC(C(C)C)C1 | C1CCOC1 | 128.215 | 38.359 | 2.0674 | 1 | 0 |
66,025 | 2.49946 | 1.2957 | 1.12692 | 2.9886 | 75.49 | -0.2747 | -0.0068 | 0.2678 | 1,136.0466 | 0.122145 | -400.704425 | -400.695437 | -400.694492 | -400.738337 | 32.573 | CC1(COC1C#C)C#N | C#CC1OCC1(C)C#N | false | CCC1CCC1(C)CC | C1COC1 | 121.139 | 32.293 | 0.54828 | 2 | 0 |
22,412 | 5.11995 | 0.84552 | 0.81994 | 1.0281 | 76.1 | -0.2484 | -0.002 | 0.2464 | 1,404.8867 | 0.146142 | -439.004534 | -438.995875 | -438.994931 | -439.03952 | 31.747 | ON=C1CC2(COC2)C1 | ON=C1CC2(COC2)C1 | true | CCC1CC2(CCC2)C1 | N=C1CC2(COC2)C1 | 127.143 | 31.7075 | 0.627 | 3 | 1 |
93,834 | 2.24989 | 1.44669 | 1.07625 | 1.823 | 81.82 | -0.244 | 0.0759 | 0.3199 | 1,246.8652 | 0.20595 | -425.452197 | -425.442773 | -425.441828 | -425.485693 | 36.941 | CC1CCC(O)C(C)O1 | CC1CCC(O)C(C)O1 | true | CC1CCC(C)C(C)C1 | C1CCOCC1 | 130.187 | 35.2498 | 0.9347 | 2 | 1 |
21,686 | 3.7811 | 1.90991 | 1.27027 | 2.825 | 64.94 | -0.2347 | -0.022 | 0.2127 | 870.4951 | 0.084009 | -377.48585 | -377.478892 | -377.477948 | -377.516809 | 26.304 | NC1=NOC=C1C#C | C#Cc1conc1N | false | CCC1CCCC1C | c1cnoc1 | 108.1 | 28.8504 | 0.2381 | 3 | 1 |
131,453 | 3.39733 | 1.14498 | 0.86084 | 1.7225 | 68.15 | -0.2585 | -0.004 | 0.2545 | 1,241.1654 | 0.100021 | -436.645518 | -436.637442 | -436.636498 | -436.678978 | 29.652 | OC1=NOC=C1CC#C | C#CCc1conc1O | false | CCCC1CCCC1C | c1cnoc1 | 123.111 | 30.7048 | 0.5559 | 3 | 1 |
10,607 | 2.34419 | 1.70709 | 1.3075 | 1.1649 | 78.52 | -0.2396 | 0.0846 | 0.3242 | 1,101.9959 | 0.197852 | -350.189914 | -350.180023 | -350.179079 | -350.224199 | 36.13 | CCC1(CC1C)OC | CCC1(OC)CC1C | false | CCC1(CC)CC1C | C1CC1 | 114.188 | 33.812 | 1.8214 | 1 | 0 |
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