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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
133,800 | 2.55111 | 1.05609 | 0.89859 | 1.9845 | 62.17 | -0.2676 | 0.0833 | 0.351 | 1,345.0493 | 0.14147 | -570.598584 | -570.588525 | -570.587581 | -570.634847 | 35.186 | CCOC(C)C(F)(F)F | CCOC(C)C(F)(F)F | true | CCCC(C)C(C)(C)C | 142.12 | 27.143 | 1.9737 | 1 | 0 | |
85,839 | 2.86223 | 1.27251 | 1.16389 | 2.7452 | 69.18 | -0.2732 | 0.0184 | 0.2916 | 1,098.8096 | 0.136761 | -455.137945 | -455.129425 | -455.128481 | -455.170673 | 32.911 | NC1(CC(O)C1O)C#N | N#CC1(N)CC(O)C1O | false | CCC1(C)CC(C)C1C | C1CCC1 | 128.131 | 29.162 | -1.66702 | 4 | 3 |
46,272 | 3.09661 | 1.49845 | 1.24191 | 5.114 | 69.33 | -0.2413 | 0.0256 | 0.2669 | 1,011.2876 | 0.124368 | -437.855502 | -437.84789 | -437.846946 | -437.888014 | 28.529 | O=C1NCC11CC2OC12 | O=C1NCC12CC1OC12 | false | CC1CCC12CC1CC12 | O=C1NCC12CC1OC12 | 125.127 | 28.7207 | -0.7263 | 2 | 1 |
14,318 | 5.55503 | 1.66459 | 1.37508 | 8.1731 | 71.87 | -0.1685 | -0.0236 | 0.1449 | 871.2701 | 0.120238 | -362.595893 | -362.589498 | -362.588554 | -362.62622 | 25.379 | O=C1[CH-][NH+]2CCC2=C1 | O=C1C=C2CC[NH+]2[CH-]1 | false | CC1CC2CCC2C1 | O=C1C=C2CC[NH+]2[CH-]1 | 109.128 | 27.8367 | -1.09661 | 1 | 1 |
111,325 | 2.42148 | 1.40801 | 1.06559 | 1.531 | 86.59 | -0.2227 | 0.0816 | 0.3044 | 1,241.8488 | 0.194406 | -367.153569 | -367.144737 | -367.143793 | -367.186992 | 34.528 | CCC1C2NC2C11CC1 | CCC1C2NC2C12CC2 | false | CCC1C2CC2C12CC2 | C1CC12CC1NC12 | 123.199 | 36.1597 | 1.1468 | 1 | 1 |
18,022 | 4.29203 | 1.43688 | 1.29658 | 1.8312 | 67.1 | -0.2395 | 0.0725 | 0.312 | 982.5719 | 0.154231 | -384.89204 | -384.884379 | -384.883435 | -384.924639 | 28.409 | OCC1CC2OCC12 | OCC1CC2OCC12 | true | CCC1CC2CCC12 | C1CC2OCC12 | 114.144 | 28.4228 | 0.0136 | 2 | 1 |
37,949 | 3.36493 | 1.72625 | 1.31938 | 2.3135 | 69.35 | -0.2372 | 0.0062 | 0.2434 | 933.4012 | 0.126497 | -437.808919 | -437.80229 | -437.801346 | -437.840557 | 25.832 | C1OC=NC2C3OC2C13 | C1=NC2C3OC2C3CO1 | false | C1CCC2C3CC2C3C1 | C1=NC2C3OC2C3CO1 | 125.127 | 30.383 | -0.1893 | 3 | 0 |
74,365 | 2.70371 | 1.269 | 1.02098 | 4.9304 | 79.1 | -0.2614 | -0.0029 | 0.2585 | 1,213.9132 | 0.14836 | -401.972412 | -401.963891 | -401.962947 | -402.005754 | 31.556 | CC1=CC(COC1)C#N | CC1=CC(C#N)COC1 | false | CCC1CCCC(C)C1 | C1=CCOCC1 | 123.155 | 33.679 | 1.10268 | 2 | 0 |
57,884 | 2.5584 | 1.32745 | 0.99601 | 2.7164 | 72.05 | -0.2625 | -0.0399 | 0.2226 | 1,227.5515 | 0.155872 | -460.160953 | -460.151157 | -460.150213 | -460.195634 | 35.927 | CC(O)C(=O)C1(C)CO1 | CC(O)C(=O)C1(C)CO1 | true | CC(C)C(C)C1(C)CC1 | C1CO1 | 130.143 | 31.0448 | -0.2748 | 3 | 1 |
15,097 | 8.97583 | 0.75435 | 0.71572 | 2.233 | 79.8 | -0.2444 | -0.0145 | 0.2298 | 1,498.7277 | 0.104927 | -345.323302 | -345.31516 | -345.314215 | -345.356583 | 28.879 | C#CC#CCC1CO1 | C#CC#CCC1CO1 | true | CCCCCC1CC1 | C1CO1 | 106.124 | 30.966 | 0.4119 | 1 | 0 |
114,164 | 5.16977 | 0.90597 | 0.83834 | 4.6392 | 71.08 | -0.2785 | -0.0043 | 0.2742 | 1,329.3954 | 0.123298 | -437.84732 | -437.838845 | -437.837901 | -437.880822 | 30.805 | OCC1CC2(OC12)C#N | N#CC12CC(CO)C1O2 | false | CCC1CC2(CC)CC12 | C1CC2OC12 | 125.127 | 28.4098 | -0.34022 | 3 | 1 |
23,635 | 4.14901 | 1.86662 | 1.28742 | 2.8495 | 55.34 | -0.2516 | -0.0532 | 0.1983 | 822.6585 | 0.074157 | -438.757706 | -438.751875 | -438.750931 | -438.787861 | 21.851 | FC1=CC(=O)NC=N1 | O=c1cc(F)nc[nH]1 | false | CC1CCCC(C)C1 | O=c1ccnc[nH]1 | 114.079 | 24.8157 | -0.091 | 2 | 1 |
102,054 | 1.8019 | 1.45256 | 1.01473 | 1.9015 | 82.62 | -0.2422 | -0.0317 | 0.2105 | 1,321.8174 | 0.200775 | -425.432759 | -425.421362 | -425.420418 | -425.469087 | 41.051 | COC(C=O)C(C)(C)C | COC(C=O)C(C)(C)C | true | CCC(CC)C(C)(C)C | 130.187 | 36.316 | 1.2464 | 2 | 0 | |
80,994 | 2.61976 | 1.56974 | 1.23259 | 3.4061 | 80.82 | -0.2489 | 0.0363 | 0.2852 | 1,098.29 | 0.171494 | -403.155885 | -403.14759 | -403.146645 | -403.188173 | 32.99 | CC1C2CC1(C)OC2=N | CC1C2CC1(C)OC2=N | true | CC1CC2(C)CC1C2C | N=C1OC2CC1C2 | 125.171 | 34.4877 | 1.40857 | 2 | 1 |
118,337 | 2.54836 | 1.22831 | 0.8903 | 4.3574 | 66.76 | -0.2633 | -0.0259 | 0.2374 | 1,264.5212 | 0.135685 | -492.338918 | -492.329501 | -492.328556 | -492.374226 | 33.703 | NC(=O)N(CCO)C=O | NC(=O)N(C=O)CCO | false | CCCC(CC)C(C)C | 132.119 | 29.4392 | -1.4842 | 3 | 2 | |
106,666 | 2.8219 | 1.21095 | 1.01707 | 1.7609 | 71.91 | -0.2521 | 0.0651 | 0.3172 | 1,225.3585 | 0.156629 | -460.123144 | -460.113576 | -460.112632 | -460.15748 | 35.429 | CC12OC1(CO)CC2O | CC12OC1(CO)CC2O | true | CCC12CC(C)C1(C)C2 | C1CC2OC12 | 130.143 | 29.9306 | -0.729 | 3 | 2 |
72,517 | 2.22048 | 1.8166 | 1.62478 | 2.5094 | 73.94 | -0.227 | -0.0213 | 0.2058 | 970.9612 | 0.160431 | -423.052103 | -423.044138 | -423.043194 | -423.084329 | 30.877 | CC12CCC(OC1)C2=O | CC12CCC(OC1)C2=O | true | CC1C2CCC1(C)CC2 | O=C1C2CCC1OC2 | 126.155 | 32.088 | 0.7544 | 2 | 0 |
38,604 | 3.5666 | 1.71975 | 1.44822 | 2.3351 | 73.95 | -0.2211 | 0.0743 | 0.2954 | 922.4041 | 0.150545 | -401.856307 | -401.850063 | -401.849118 | -401.886616 | 26.608 | C1C2CC3C4OC3C4N12 | C1C2C3OC2C3N2CC12 | false | C1C2CC2C2C3CC2C13 | C1C2C3OC2C3N2CC12 | 123.155 | 31.05 | -0.1599 | 2 | 0 |
55,161 | 3.8241 | 1.23774 | 1.1124 | 4.1819 | 64.46 | -0.2438 | 0.0163 | 0.2601 | 1,095.663 | 0.124201 | -475.02346 | -475.015501 | -475.014557 | -475.056674 | 29.865 | NC(=O)C1OC2CC2O1 | NC(=O)C1OC2CC2O1 | true | CC(C)C1CC2CC2C1 | C1OC2CC2O1 | 129.115 | 27.3454 | -1.0145 | 3 | 1 |
78,022 | 2.63183 | 1.53059 | 1.32759 | 2.7433 | 70.94 | -0.2207 | 0.0522 | 0.2729 | 1,049.1368 | 0.158719 | -460.141252 | -460.132608 | -460.131664 | -460.173895 | 33.638 | CC12OCC(O)C1C2O | CC12OCC(O)C1C2O | true | CC1CCC2(C)C(C)C12 | C1CC2CC2O1 | 130.143 | 29.8606 | -0.8731 | 3 | 2 |
90,833 | 3.10495 | 1.80025 | 1.40152 | 2.0865 | 82 | -0.2187 | 0.0797 | 0.2984 | 981.7745 | 0.173038 | -365.907263 | -365.900308 | -365.899364 | -365.938236 | 29.18 | CC1CC2C3N4CC13C24 | CC1CC2C3N4CC13C24 | true | CC1CC2C3C4CC13C24 | C1CC23CN4C2C1C43 | 121.183 | 33.986 | 0.7088 | 1 | 0 |
4,805 | 4.98871 | 1.31203 | 1.06225 | 2.5467 | 64.71 | -0.1939 | 0.0213 | 0.2152 | 1,062.6667 | 0.119542 | -399.811999 | -399.804188 | -399.803244 | -399.844429 | 28.678 | NC1=COC(CO)=C1 | Nc1coc(CO)c1 | false | CCC1CCC(C)C1 | c1ccoc1 | 113.116 | 29.0432 | 0.3541 | 3 | 2 |
10,445 | 2.93044 | 1.77313 | 1.29021 | 3.7904 | 63.76 | -0.2796 | -0.0027 | 0.277 | 929.3516 | 0.09314 | -361.409611 | -361.401738 | -361.400794 | -361.442234 | 27.989 | C#CCC1(CO1)C#N | C#CCC1(C#N)CO1 | false | CCCC1(CC)CC1 | C1CO1 | 107.112 | 27.746 | 0.30228 | 2 | 0 |
79,083 | 2.91016 | 1.7482 | 1.26961 | 1.5151 | 83.31 | -0.2097 | -0.003 | 0.2066 | 1,047.9054 | 0.171125 | -365.936825 | -365.928945 | -365.928001 | -365.968555 | 32.133 | CC1C2C3C=CC2(C)N13 | CC1C2C3C=CC2(C)N13 | true | CC1C2C3CCC2(C)C13 | C1=CC2C3CN2C13 | 121.183 | 36.124 | 1.0174 | 1 | 0 |
110,114 | 2.11505 | 1.28814 | 0.99375 | 1.0313 | 85.88 | -0.2278 | 0.0484 | 0.2762 | 1,326.2049 | 0.179592 | -387.035496 | -387.025114 | -387.02417 | -387.070871 | 37.787 | CCC1C(OC)C1C#C | C#CC1C(CC)C1OC | false | CCC1C(CC)C1CC | C1CC1 | 124.183 | 36.901 | 1.2906 | 1 | 0 |
106,905 | 2.88981 | 1.28736 | 1.07309 | 2.3282 | 65.27 | -0.2441 | -0.0236 | 0.2205 | 1,124.3636 | 0.122596 | -474.983041 | -474.974146 | -474.973202 | -475.017118 | 31.945 | OCC12CN1C(=O)C2O | O=C1C(O)C2(CO)CN12 | false | CCC12CC1C(C)C2C | O=C1CC2CN12 | 129.115 | 27.5366 | -2.0658 | 3 | 2 |
109,198 | 2.6956 | 1.22571 | 0.96675 | 2.2247 | 70.06 | -0.2472 | -0.0055 | 0.2417 | 1,211.2042 | 0.125937 | -434.084091 | -434.075662 | -434.074718 | -434.117869 | 30.417 | OCC1=NCC(N1)C#N | N#CC1CN=C(CO)N1 | false | CCC1CCC(CC)C1 | C1=NCCN1 | 125.131 | 31.9245 | -1.12742 | 4 | 2 |
113,487 | 4.10435 | 0.96981 | 0.89832 | 1.92 | 79.88 | -0.2327 | 0.0254 | 0.258 | 1,371.5208 | 0.171219 | -403.1534 | -403.144665 | -403.143721 | -403.187386 | 32.555 | CCC1CC11CN=CO1 | CCC1CC12CN=CO2 | false | CCC1CC12CCCC2 | C1=NCC2(CC2)O1 | 125.171 | 35.573 | 1.2136 | 2 | 0 |
130,852 | 2.36871 | 1.58757 | 0.95051 | 5.0554 | 70.68 | -0.2751 | -0.0981 | 0.177 | 1,100.862 | 0.063511 | -451.492079 | -451.484519 | -451.483574 | -451.524551 | 26.776 | O=CC1=C(ON=N1)C#C | C#Cc1onnc1C=O | false | CCC1CCCC1CC | c1conn1 | 122.083 | 27.6205 | -0.1366 | 4 | 0 |
29,915 | 3.32444 | 1.3005 | 0.94589 | 4.7048 | 85.91 | -0.2061 | 0.0106 | 0.2167 | 1,215.2337 | 0.135393 | -380.887831 | -380.878742 | -380.877798 | -380.921591 | 32.933 | CN1C=NC(C#C)=C1C | C#Cc1ncn(C)c1C | false | CCC1CCC(C)C1C | c1c[nH]cn1 | 120.155 | 35.88 | 0.70982 | 2 | 0 |
50,351 | 3.34976 | 1.2974 | 1.21196 | 4.3485 | 79.69 | -0.2328 | 0.036 | 0.2688 | 1,107.2473 | 0.174927 | -403.197663 | -403.190253 | -403.189309 | -403.230063 | 29.359 | O=CN1CC2CCC1C2 | O=CN1CC2CCC1C2 | true | CCC1CC2CCC1C2 | C1CC2CC1CN2 | 125.171 | 33.899 | 0.6271 | 1 | 0 |
7,693 | 4.29496 | 1.49496 | 1.39215 | 0.4414 | 68.03 | -0.223 | 0.0715 | 0.2945 | 968.8272 | 0.151605 | -384.897316 | -384.889109 | -384.888165 | -384.929222 | 31.498 | CC1OC2C1C2(C)O | CC1OC2C1C2(C)O | true | CC1CC2C1C2(C)C | C1OC2CC12 | 114.144 | 28.4488 | 0.1545 | 2 | 1 |
59,706 | 2.85256 | 1.19671 | 0.95264 | 0.1456 | 91.83 | -0.2592 | 0.0824 | 0.3416 | 1,362.9661 | 0.230433 | -352.369968 | -352.360705 | -352.359761 | -352.403646 | 36.869 | CC(C)C1CCC2CC12 | CC(C)C1CCC2CC21 | false | CC(C)C1CCC2CC21 | C1CC2CC2C1 | 124.227 | 39.159 | 2.6885 | 0 | 0 |
80,521 | 2.15457 | 1.46511 | 1.25025 | 2.2776 | 77.89 | -0.2459 | -0.0212 | 0.2247 | 1,121.948 | 0.158025 | -423.012242 | -423.00323 | -423.002285 | -423.045754 | 33.742 | CC1C2CC(O)C12C=O | CC1C2CC(O)C12C=O | true | CCC12C(C)CC1C2C | C1CC2CC12 | 126.155 | 31.7748 | 0.2022 | 2 | 1 |
12,036 | 3.7556 | 1.79365 | 1.55444 | 3.082 | 68.64 | -0.2368 | 0.0195 | 0.2563 | 861.6485 | 0.130856 | -342.749946 | -342.742583 | -342.741639 | -342.781196 | 28.246 | CC1(NC2CC12)C#N | CC1(C#N)NC2CC21 | false | CCC1(C)CC2CC21 | C1NC2CC12 | 108.144 | 29.0487 | 0.26038 | 2 | 1 |
113,738 | 3.58363 | 0.88956 | 0.77438 | 2.9224 | 78.03 | -0.2467 | 0.0067 | 0.2534 | 1,487.9436 | 0.157591 | -419.179169 | -419.16928 | -419.168335 | -419.214504 | 35.318 | CCN1CC1C(O)C#N | CCN1CC1C(O)C#N | true | CCC(C)C1CC1CC | C1CN1 | 126.159 | 32.6548 | -0.42502 | 3 | 1 |
59,225 | 2.48206 | 1.52357 | 1.19631 | 4.9438 | 72.21 | -0.2432 | -0.0271 | 0.2161 | 1,089.9314 | 0.146873 | -439.05176 | -439.043323 | -439.042378 | -439.084883 | 32.153 | CC(O)C1C2NC2C1=O | CC(O)C1C(=O)C2NC21 | false | CC(C)C1C(C)C2CC21 | O=C1CC2NC12 | 127.143 | 30.8895 | -1.0935 | 3 | 2 |
27,385 | 2.00786 | 1.86744 | 0.97081 | 8.3063 | 72.79 | -0.2161 | 0.0006 | 0.2166 | 1,135.9123 | 0.115514 | -450.195473 | -450.187538 | -450.186594 | -450.227642 | 30.854 | NC1=CC(=O)N=C(N)N1 | Nc1cc(=O)nc(N)[nH]1 | false | CC1CC(C)CC(C)C1 | O=c1cc[nH]cn1 | 126.119 | 33.6825 | -1.0657 | 4 | 3 |
15,229 | 2.26291 | 1.81664 | 1.28011 | 0.8017 | 81.32 | -0.2373 | 0.0502 | 0.2875 | 1,071.435 | 0.175032 | -311.833893 | -311.824488 | -311.823544 | -311.867752 | 34.666 | CCC1C(C)C1C#C | C#CC1C(C)C1CC | false | CCC1C(C)C1CC | C1CC1 | 108.184 | 35.268 | 1.9117 | 0 | 0 |
67,801 | 2.3195 | 1.94403 | 1.57271 | 1.203 | 79.52 | -0.2178 | 0.0184 | 0.2362 | 960.8431 | 0.159521 | -385.862175 | -385.854369 | -385.853425 | -385.893706 | 31.919 | CC12C3CC1C=CC23O | CC12C3C=CC1(O)C2C3 | false | CC12CCC3CC1C32C | C1=CC2C3CC1C23 | 122.167 | 33.7938 | 0.9433 | 1 | 1 |
125,071 | 3.0507 | 1.3024 | 0.91973 | 5.7029 | 78.06 | -0.2132 | -0.0113 | 0.2019 | 1,224.6181 | 0.124457 | -434.061689 | -434.052899 | -434.051955 | -434.097194 | 30.696 | CC1=C(NC=N)ON=C1 | Cc1cnoc1NC=N | false | CCCC1CCCC1C | c1cnoc1 | 125.131 | 33.6464 | 1.00199 | 3 | 2 |
5,442 | 3.76536 | 1.92682 | 1.27593 | 4.3617 | 63.9 | -0.2128 | -0.0034 | 0.2094 | 862.5541 | 0.085548 | -377.568864 | -377.562065 | -377.561121 | -377.599795 | 25.267 | NC1=C(C=CO1)C#N | N#Cc1ccoc1N | false | CCC1CCCC1C | c1ccoc1 | 108.1 | 27.8354 | 0.73348 | 3 | 1 |
103,547 | 2.05533 | 1.58574 | 1.32113 | 2.3954 | 79.82 | -0.248 | 0.0062 | 0.2542 | 1,123.4688 | 0.181224 | -424.22837 | -424.218825 | -424.217881 | -424.262483 | 36.179 | COC1(C)C=CCC1O | COC1(C)C=CCC1O | true | CCC1(C)CCCC1C | C1=CCCC1 | 128.171 | 35.1778 | 0.7123 | 2 | 1 |
115,311 | 2.94145 | 1.15983 | 0.91979 | 2.2463 | 75.19 | -0.2319 | -0.0329 | 0.199 | 1,313.2409 | 0.170964 | -440.3036 | -440.294358 | -440.293414 | -440.337887 | 34.48 | CCC1NCC(O)C1=O | CCC1NCC(O)C1=O | true | CCC1CCC(C)C1C | O=C1CCNC1 | 129.159 | 33.0955 | -0.7018 | 3 | 2 |
98,772 | 4.11793 | 1.01091 | 1.00113 | 2.3564 | 72 | -0.2392 | 0.0041 | 0.2433 | 1,263.0689 | 0.14771 | -439.065011 | -439.056415 | -439.055471 | -439.099449 | 30.886 | COC(=O)C1CN2CC12 | COC(=O)C1CN2CC12 | true | CCC(C)C1CC2CC21 | C1CN2CC12 | 127.143 | 30.867 | -0.5266 | 3 | 0 |
131,649 | 3.73628 | 1.13046 | 0.90346 | 1.2383 | 72.84 | -0.251 | -0.0888 | 0.1622 | 1,213.3777 | 0.098971 | -469.949443 | -469.940971 | -469.940027 | -469.983412 | 29.995 | OCC1=CC(=N)N=NO1 | N=c1cc(CO)onn1 | false | CCC1CCCC(C)C1 | N=c1cconn1 | 127.103 | 26.0755 | -0.95863 | 5 | 2 |
71,711 | 2.24599 | 2.03344 | 1.72392 | 0.2217 | 85.25 | -0.2289 | 0.0884 | 0.3173 | 962.6438 | 0.182733 | -349.897289 | -349.889491 | -349.888547 | -349.928796 | 32.318 | CC12CC3C4C1C4C23C | CC12CC3C4C1C4C32C | false | CC12CC3C4C1C4C32C | C1C2C3C1C1C2C31 | 120.195 | 34.791 | 1.9083 | 0 | 0 |
18,074 | 4.63221 | 1.38973 | 1.31881 | 4.1194 | 65.04 | -0.2679 | 0.004 | 0.2719 | 961.6866 | 0.130626 | -383.726918 | -383.719676 | -383.718732 | -383.759036 | 26.421 | O=COC1C2CCC12 | O=COC1C2CCC21 | false | CCCC1C2CCC12 | C1CC2CC12 | 112.128 | 27.151 | 0.5678 | 2 | 0 |
14,857 | 3.16725 | 1.60236 | 1.17754 | 2.2662 | 66.19 | -0.2512 | 0.0323 | 0.2835 | 1,003.8345 | 0.129337 | -383.676955 | -383.668778 | -383.667834 | -383.710013 | 29.578 | OCC1OCC1C#C | C#CC1COC1CO | false | CCC1CCC1CC | C1COC1 | 112.128 | 29.1488 | -0.3731 | 2 | 1 |
7,297 | 3.7103 | 1.32951 | 1.10891 | 4.5312 | 66.88 | -0.2629 | 0.0077 | 0.2707 | 1,077.5373 | 0.129051 | -379.962828 | -379.953728 | -379.952784 | -379.997461 | 30.85 | CN(CC#N)C(C)=O | CC(=O)N(C)CC#N | false | CCCC(C)C(C)C | 112.132 | 28.924 | -0.01172 | 2 | 0 | |
86,938 | 2.60339 | 1.0919 | 1.01168 | 3.9289 | 73.36 | -0.2628 | 0.001 | 0.2637 | 1,274.2043 | 0.157339 | -460.172516 | -460.163101 | -460.162157 | -460.207702 | 34.062 | CC1C(O)CC1OC=O | CC1C(O)CC1OC=O | true | CCCC1CC(C)C1C | C1CCC1 | 130.143 | 30.7248 | -0.0713 | 3 | 1 |
13,363 | 5.45277 | 1.07653 | 1.00778 | 1.5758 | 75.36 | -0.2394 | 0.0131 | 0.2525 | 1,206.3184 | 0.129568 | -346.576269 | -346.567978 | -346.567033 | -346.611104 | 28.493 | CC#CC1OCC=C1 | CC#CC1C=CCO1 | false | CCCC1CCCC1 | C1=CCOC1 | 108.14 | 32.33 | 0.9647 | 1 | 0 |
101,074 | 2.73534 | 1.14728 | 0.94033 | 1.6482 | 69.09 | -0.2655 | -0.0069 | 0.2586 | 1,247.8884 | 0.135499 | -455.114589 | -455.105395 | -455.104451 | -455.148833 | 33.537 | NC(CO)C1(CO1)C#N | N#CC1(C(N)CO)CO1 | false | CCC(C)C1(CC)CC1 | C1CO1 | 128.131 | 29.3572 | -1.40142 | 4 | 2 |
60,781 | 2.19371 | 1.20892 | 0.94489 | 3.3757 | 78.5 | -0.256 | 0.0056 | 0.2615 | 1,271.8368 | 0.120491 | -400.688011 | -400.678075 | -400.677131 | -400.723387 | 34.971 | CN(C=O)C(C#C)C#C | C#CC(C#C)N(C)C=O | false | CCC(C)C(CC)CC | 121.139 | 35.281 | -0.2904 | 1 | 0 | |
66,947 | 2.54721 | 1.95404 | 1.40138 | 1.3263 | 71.27 | -0.2279 | 0.0693 | 0.2972 | 951.8485 | 0.134769 | -421.727417 | -421.719962 | -421.719018 | -421.759047 | 29.356 | CC12C3OC(C13)C21CO1 | CC12C3OC(C31)C21CO1 | false | CC12C3CC(C31)C21CC1 | C1OC12C1OC3C1C32 | 124.139 | 28.941 | 0.1725 | 2 | 0 |
125,911 | 3.82052 | 1.28826 | 1.02883 | 3.9296 | 72.47 | -0.2202 | 0.0092 | 0.2294 | 1,137.2844 | 0.12557 | -434.033138 | -434.025444 | -434.0245 | -434.065481 | 28.964 | CC1CC2=C(O)N=NN12 | CC1Cc2c(O)nnn21 | false | CC1CC2C(C)CCC12 | c1nnn2c1CC2 | 125.131 | 30.1018 | 0.1008 | 4 | 1 |
3,612 | 4.87503 | 3.96509 | 3.04428 | 1.5269 | 56.67 | -0.2255 | 0.0005 | 0.226 | 503.2792 | 0.103596 | -307.265383 | -307.260724 | -307.25978 | -307.293386 | 19.535 | O1C2C3C=CC1C23 | C1=CC2C3OC1C23 | false | C1CC2C3CC1C23 | C1=CC2C3OC1C23 | 94.113 | 24.781 | 0.5696 | 1 | 0 |
46,969 | 2.9875 | 1.74061 | 1.17502 | 4.0178 | 74.16 | -0.2066 | 0.0201 | 0.2268 | 1,015.3775 | 0.139916 | -418.064721 | -418.057594 | -418.05665 | -418.09651 | 27.666 | O=C1NCC2CC=CN12 | O=C1NCC2CC=CN12 | true | CC1CCC2CCCC12 | O=C1NCC2CC=CN12 | 124.143 | 32.7827 | 0.2976 | 1 | 1 |
13,599 | 4.13078 | 1.30702 | 1.10758 | 3.0974 | 73.28 | -0.2407 | 0.0159 | 0.2566 | 1,140.8805 | 0.163654 | -365.075094 | -365.065881 | -365.064937 | -365.109748 | 32.483 | CCC(=O)N1CC1C | CCC(=O)N1CC1C | true | CCC(C)C1CC1C | C1CN1 | 113.16 | 31.466 | 0.6271 | 1 | 0 |
44,974 | 3.86085 | 1.2154 | 1.05249 | 2.8874 | 71.66 | -0.273 | 0.002 | 0.275 | 1,106.7605 | 0.113807 | -416.825622 | -416.818211 | -416.817267 | -416.857794 | 28.185 | N=C1CC2(CC2O1)C#N | N#CC12CC(=N)OC1C2 | false | CCC12CC(C)CC1C2 | N=C1CC2CC2O1 | 122.127 | 29.8797 | 0.66625 | 3 | 1 |
91,601 | 2.24525 | 2.07272 | 1.47147 | 3.7453 | 65.93 | -0.2619 | 0.0033 | 0.2652 | 938.7237 | 0.137914 | -459.01237 | -459.005216 | -459.004272 | -459.043945 | 28.061 | CC1CC2OC1C(=O)O2 | CC1CC2OC(=O)C1O2 | false | CC1CC2CC(C)C1C2 | O=C1OC2CCC1O2 | 128.127 | 28.534 | 0.2943 | 3 | 0 |
19,279 | 3.36482 | 1.75686 | 1.2992 | 2.6311 | 61.63 | -0.2505 | -0.0314 | 0.2191 | 917.0134 | 0.118514 | -399.756113 | -399.748759 | -399.747815 | -399.788077 | 27.03 | OCC1N2CC2C1=O | O=C1C(CO)N2CC12 | false | CCC1C(C)C2CC12 | O=C1CN2CC12 | 113.116 | 26.3748 | -1.3858 | 3 | 1 |
122,034 | 2.44238 | 0.76469 | 0.60839 | 2.9151 | 81.54 | -0.2761 | -0.0511 | 0.225 | 1,831.4938 | 0.168402 | -403.179721 | -403.169054 | -403.16811 | -403.217121 | 36.327 | CCCCC(C=O)C#N | CCCCC(C#N)C=O | false | CCCCC(CC)CC | 125.171 | 34.692 | 1.51528 | 2 | 0 | |
24,753 | 3.75242 | 1.24027 | 0.93217 | 8.161 | 69.28 | -0.267 | -0.0866 | 0.1804 | 1,129.7592 | 0.079523 | -431.726111 | -431.718849 | -431.717904 | -431.758554 | 25.765 | O=C(C#N)C1=CNC=N1 | N#CC(=O)c1c[nH]cn1 | false | CCC(C)C1CCCC1 | c1c[nH]cn1 | 121.099 | 28.5312 | 0.11598 | 3 | 1 |
122,976 | 2.16605 | 1.18135 | 0.86704 | 2.266 | 79.83 | -0.2312 | 0.0735 | 0.3046 | 1,437.7278 | 0.203493 | -462.541069 | -462.530067 | -462.529123 | -462.577951 | 38.981 | COC(C)COCCO | COC(C)COCCO | true | CCCCCC(C)CC | 134.175 | 34.3758 | 0.0302 | 3 | 1 | |
50,149 | 4.55578 | 0.9489 | 0.86288 | 2.1463 | 80.11 | -0.2389 | -0.0312 | 0.2077 | 1,332.9239 | 0.147942 | -401.939228 | -401.931073 | -401.930129 | -401.972829 | 30.624 | O=CC1CC2(CN2)C=C1 | O=CC1C=CC2(CN2)C1 | false | CCC1CCC2(CC2)C1 | C1=CC2(CC1)CN2 | 123.155 | 34.0447 | 0.1034 | 2 | 1 |
73,194 | 2.72353 | 1.37045 | 1.15865 | 3.9648 | 73.75 | -0.2442 | 0.019 | 0.2632 | 1,114.593 | 0.147091 | -439.071891 | -439.063464 | -439.06252 | -439.105467 | 30.927 | CC12COC1CN2C=O | CC12COC1CN2C=O | true | CCC1CC2CCC12C | C1OC2CNC12 | 127.143 | 30.915 | -0.3841 | 2 | 0 |
42,581 | 3.1119 | 2.15693 | 1.66527 | 2.8711 | 63.31 | -0.2425 | -0.039 | 0.2034 | 794.4328 | 0.103138 | -436.626608 | -436.620948 | -436.620003 | -436.656567 | 23.323 | O=C1C2C3C4OC1C4N23 | O=C1C2OC3C2N2C1C32 | false | CC1C2CC3C2C2C1C32 | O=C1C2OC3C2N2C1C32 | 123.111 | 26.871 | -1.2285 | 3 | 0 |
16,288 | 3.27339 | 1.88999 | 1.49593 | 4.587 | 70.54 | -0.2326 | 0.0073 | 0.2399 | 882.453 | 0.130772 | -342.749994 | -342.742567 | -342.741623 | -342.781505 | 27.84 | CN1CC2CC12C#N | CN1CC2CC21C#N | false | CCC12CC1CC2C | C1NC2CC12 | 108.144 | 29.081 | 0.21408 | 2 | 0 |
40,859 | 3.97777 | 1.45385 | 1.34168 | 2.846 | 74.04 | -0.2425 | 0.0765 | 0.3191 | 986.8883 | 0.149003 | -401.851863 | -401.844953 | -401.844009 | -401.883403 | 27.495 | C1C2C3C1C1(COC1)N23 | C1C2C3C1C1(COC1)N23 | true | C1CC2(C1)C1CC3C1C32 | C1C2C3C1C1(COC1)N23 | 123.155 | 31.072 | -0.1583 | 2 | 0 |
72,247 | 2.34448 | 1.72109 | 1.46017 | 1.7046 | 82.11 | -0.2183 | 0.089 | 0.3073 | 1,047.5744 | 0.183003 | -387.074089 | -387.065731 | -387.064787 | -387.106412 | 32.959 | CC12CC3COC1C23C | CC12CC3COC1C32C | false | CC12CC3CCC1C32C | C1OC2C3CC1C32 | 124.183 | 34.061 | 1.4313 | 1 | 0 |
23,647 | 3.63412 | 1.90774 | 1.26074 | 2.7632 | 66.68 | -0.2501 | -0.028 | 0.2222 | 901.8677 | 0.107962 | -386.763952 | -386.757222 | -386.756277 | -386.795206 | 25.034 | CC1=CC=CC(F)=N1 | Cc1cccc(F)n1 | false | CC1CCCC(C)C1 | c1ccncc1 | 111.119 | 28.932 | 1.52912 | 1 | 0 |
133,338 | 1.9293 | 1.01846 | 0.73254 | 4.1084 | 54.65 | -0.2655 | -0.0663 | 0.1992 | 1,422.6855 | 0.059086 | -530.028722 | -530.017583 | -530.016638 | -530.070999 | 32.53 | NC1=C(F)ON=NC1=O | Nc1c(F)onnc1=O | false | CC1CCCC(C)C1C | O=c1cconn1 | 131.066 | 24.9384 | -0.8489 | 5 | 1 |
84,769 | 2.28407 | 1.53612 | 1.3071 | 2.3066 | 81.57 | -0.2265 | 0.0184 | 0.245 | 1,091.5855 | 0.158639 | -382.051498 | -382.042439 | -382.041495 | -382.084795 | 34.987 | CC1N=CNC1(C)C#C | C#CC1(C)NC=NC1C | false | CCC1(C)CCCC1C | C1=NCCN1 | 122.171 | 38.3277 | 0.3983 | 2 | 1 |
83,656 | 2.48411 | 1.69848 | 1.30279 | 0.818 | 74.9 | -0.2439 | 0.0576 | 0.3014 | 1,034.9882 | 0.15951 | -422.968725 | -422.960685 | -422.959741 | -423.001644 | 31.234 | OC1C2COC2C11CC1 | OC1C2COC2C12CC2 | false | CC1C2CCC2C12CC2 | C1OC2C1CC21CC1 | 126.155 | 30.9038 | 0.1561 | 2 | 1 |
69,246 | 2.86553 | 1.56864 | 1.17107 | 3.2509 | 75.3 | -0.2164 | -0.0083 | 0.2082 | 1,059.3544 | 0.137831 | -418.034598 | -418.02688 | -418.025936 | -418.066516 | 30.382 | CC12NC1C(=O)NC=C2 | CC12C=CNC(=O)C1N2 | false | CC1CCCC2(C)CC12 | O=C1NC=CC2NC12 | 124.143 | 32.6114 | -0.6396 | 2 | 2 |
47,524 | 2.61538 | 1.82603 | 1.33297 | 2.8211 | 67.56 | -0.2376 | -0.0316 | 0.206 | 965.0377 | 0.137447 | -458.955484 | -458.948314 | -458.94737 | -458.987129 | 28.046 | O=C1COCC2CC1O2 | O=C1COCC2CC1O2 | true | CC1CCCC2CC1C2 | O=C1COCC2CC1O2 | 128.127 | 29.104 | -0.2568 | 3 | 0 |
15,107 | 5.70034 | 0.83054 | 0.76505 | 2.4959 | 71.66 | -0.2493 | 0.0093 | 0.2586 | 1,418.1385 | 0.10723 | -341.535706 | -341.527574 | -341.52663 | -341.57031 | 27.662 | N#CCC#CC1CN1 | N#CCC#CC1CN1 | true | CCCCCC1CC1 | C1CN1 | 106.128 | 29.7967 | -0.12472 | 2 | 1 |
53,015 | 4.10852 | 0.89842 | 0.83511 | 1.3798 | 89.67 | -0.2234 | 0.0479 | 0.2713 | 1,481.8577 | 0.171501 | -365.978142 | -365.969151 | -365.968207 | -366.013 | 33.326 | CC#CC12CN1CCC2 | CC#CC12CCCN1C2 | false | CCCC12CCCC1C2 | C1CC2CN2C1 | 121.183 | 36.988 | 0.8579 | 1 | 0 |
27,712 | 2.86596 | 1.33252 | 0.91138 | 3.1718 | 83.98 | -0.1693 | 0.0118 | 0.1811 | 1,212.7344 | 0.112209 | -416.80437 | -416.795546 | -416.794601 | -416.837322 | 33.539 | NC1=CC(N)=C(O1)C#C | C#Cc1oc(N)cc1N | false | CCC1CC(C)CC1C | c1ccoc1 | 122.127 | 35.4678 | 0.4253 | 3 | 2 |
16,831 | 3.84574 | 1.89716 | 1.43178 | 2.8128 | 57.31 | -0.2479 | -0.0337 | 0.2142 | 832.1889 | 0.106904 | -419.673806 | -419.666967 | -419.666022 | -419.704869 | 25.752 | OC1CC(=O)C2OC12 | O=C1CC(O)C2OC12 | false | CC1CC(C)C2CC12 | O=C1CCC2OC12 | 114.1 | 24.2918 | -0.9125 | 3 | 1 |
30,754 | 3.15803 | 1.24885 | 0.93879 | 1.3843 | 72.68 | -0.1901 | 0.0326 | 0.2227 | 1,247.8106 | 0.134261 | -458.976712 | -458.967352 | -458.966408 | -459.011082 | 33.355 | COC1=C(O)C(C)=CO1 | COc1occ(C)c1O | false | CCC1CCC(C)C1C | c1ccoc1 | 128.127 | 31.6618 | 1.30222 | 3 | 1 |
130,610 | 3.71877 | 1.24574 | 0.93315 | 1.2119 | 68.55 | -0.2786 | -0.1077 | 0.1709 | 1,111.3217 | 0.065898 | -451.536752 | -451.529772 | -451.528828 | -451.568603 | 25.179 | O=C1C=NOC(=C1)C#N | N#Cc1cc(=O)cno1 | false | CCC1CCCC(C)C1 | O=c1cconc1 | 122.083 | 27.488 | -0.09352 | 4 | 0 |
56,128 | 5.14203 | 0.68118 | 0.60596 | 0.9612 | 69.49 | -0.2553 | -0.109 | 0.1463 | 1,731.9604 | 0.119931 | -475.067562 | -475.057248 | -475.056304 | -475.106858 | 33.551 | CC(=O)NCC(=O)C=O | CC(=O)NCC(=O)C=O | true | CCC(C)CCC(C)C | 129.115 | 29.7547 | -1.1095 | 3 | 1 | |
8,378 | 5.13741 | 1.32739 | 1.21755 | 4.8409 | 63.15 | -0.2399 | 0.0361 | 0.276 | 980.3309 | 0.117732 | -399.792699 | -399.78506 | -399.784116 | -399.824735 | 28.567 | OC1CC11CC(=O)N1 | O=C1CC2(CC2O)N1 | false | CC1CC2(C1)CC2C | O=C1CC2(CC2)N1 | 113.116 | 26.1145 | -0.9903 | 2 | 2 |
86,474 | 2.36769 | 1.41017 | 1.02786 | 4.3657 | 76.04 | -0.2814 | -0.0215 | 0.2599 | 1,180.3441 | 0.121654 | -400.704564 | -400.695528 | -400.694584 | -400.738857 | 32.87 | CC1CC(O1)(C#C)C#N | C#CC1(C#N)CC(C)O1 | false | CCC1(CC)CC(C)C1 | C1COC1 | 121.139 | 32.341 | 0.69078 | 2 | 0 |
49,908 | 5.54648 | 0.77932 | 0.75622 | 3.3199 | 76.58 | -0.2473 | -0.0208 | 0.2266 | 1,500.2644 | 0.158196 | -422.998395 | -422.989634 | -422.98869 | -423.032941 | 31.699 | O=CC1CC(C1)C1CO1 | O=CC1CC(C2CO2)C1 | false | CCC1CC(C2CC2)C1 | C1CC(C2CO2)C1 | 126.155 | 32.018 | 0.6103 | 2 | 0 |
94,085 | 4.43744 | 0.95553 | 0.83593 | 3.9835 | 72.46 | -0.2581 | -0.0335 | 0.2247 | 1,380.2138 | 0.158334 | -460.17149 | -460.162588 | -460.161644 | -460.205658 | 32.472 | CC1COC(OC1)C=O | CC1COC(C=O)OC1 | false | CCC1CCC(C)CC1 | C1COCOC1 | 130.143 | 30.92 | 0.1943 | 3 | 0 |
117,150 | 3.11185 | 0.80772 | 0.69713 | 4.0496 | 67.28 | -0.2575 | -0.0537 | 0.2038 | 1,578.1856 | 0.131464 | -496.107792 | -496.097528 | -496.096583 | -496.144842 | 34.831 | OCCC(=O)C(O)C=O | O=CC(O)C(=O)CCO | false | CCCC(C)C(C)CC | 132.115 | 28.7806 | -1.5023 | 4 | 2 | |
2,726 | 13.10376 | 0.79168 | 0.76441 | 2.2451 | 65.7 | -0.2495 | 0.0784 | 0.3279 | 1,488.8173 | 0.169512 | -348.043668 | -348.034323 | -348.033379 | -348.078309 | 31.35 | CCOCCCO | CCOCCCO | true | CCCCCCC | 104.149 | 28.1958 | 0.4053 | 2 | 1 | |
83,771 | 2.73655 | 1.8182 | 1.62906 | 1.3482 | 80.71 | -0.2329 | 0.0806 | 0.3135 | 958.0988 | 0.185578 | -387.063361 | -387.056271 | -387.055327 | -387.094294 | 30.066 | CC1C2COC3CC2C13 | CC1C2COC3CC2C31 | false | CC1C2CCC3CC2C31 | C1OC2CC3C1CC23 | 124.183 | 33.991 | 1.2872 | 1 | 0 |
8,553 | 2.80661 | 2.72263 | 1.68566 | 1.6328 | 75.04 | -0.2329 | 0.093 | 0.326 | 842.3115 | 0.16576 | -327.886315 | -327.878773 | -327.877829 | -327.917535 | 29.595 | CC12CC3CC1(C)N23 | CC12CC3CC1(C)N32 | false | CC12CC3CC1(C)C32 | C1C2CC3C1N23 | 109.172 | 31.671 | 0.9954 | 1 | 0 |
58,835 | 3.13607 | 1.254 | 1.21293 | 4.3656 | 70.96 | -0.2254 | 0.043 | 0.2684 | 1,113.252 | 0.145383 | -438.973437 | -438.964901 | -438.963956 | -439.006655 | 32.729 | CC(O)C12OC1C1NC21 | CC(O)C12OC1C1NC12 | false | CC(C)C12CC1C1CC12 | N1C2C1C1OC21 | 127.143 | 29.9965 | -1.1412 | 3 | 2 |
129,860 | 3.29169 | 1.27344 | 0.91996 | 5.5005 | 77.76 | -0.1822 | -0.0573 | 0.1249 | 1,156.4323 | 0.089983 | -448.946584 | -448.938629 | -448.937685 | -448.979031 | 29.472 | NC1=CC2=C(N1)ON=N2 | Nc1cc2nnoc2[nH]1 | false | CC1CC2CCCC2C1 | c1cc2nnoc2[nH]1 | 124.103 | 30.5671 | 0.1331 | 4 | 2 |
66,908 | 2.74676 | 2.02579 | 1.36956 | 2.937 | 77.86 | -0.2352 | -0.0814 | 0.1538 | 926.5417 | 0.123501 | -400.654607 | -400.647236 | -400.646292 | -400.686181 | 28.829 | CC12C3N1CC3=CC2=O | CC12C(=O)C=C3CN1C32 | false | CC1CC2CC3C2C13C | O=C1C=C2CN3C1C23 | 121.139 | 31.989 | -0.048 | 2 | 0 |
103,854 | 2.80333 | 1.1149 | 0.9274 | 2.7815 | 86.23 | -0.2309 | 0.0688 | 0.2997 | 1,383.9771 | 0.206195 | -384.427979 | -384.418152 | -384.417208 | -384.462635 | 37.053 | CCC1(C)NC1C1CN1 | CCC1(C)NC1C1CN1 | true | CCC1(C)CC1C1CC1 | C1NC1C1CN1 | 126.203 | 37.4104 | 0.0987 | 2 | 2 |
72,402 | 2.78958 | 1.40055 | 1.3026 | 0.0056 | 91.41 | -0.2781 | 0.0737 | 0.3518 | 1,169.4717 | 0.231348 | -352.398799 | -352.390136 | -352.389192 | -352.43105 | 36.142 | CC12CCC(C)(CC1)C2 | CC12CCC(C)(CC1)C2 | true | CC12CCC(C)(CC1)C2 | C1CC2CCC1C2 | 124.227 | 39.299 | 2.9767 | 0 | 0 |
114,893 | 3.04756 | 1.25944 | 1.14548 | 0.7703 | 77.91 | -0.2444 | 0.0857 | 0.3301 | 1,192.938 | 0.183815 | -424.223902 | -424.215518 | -424.214574 | -424.257123 | 32.04 | CCC1OC2CCOC12 | CCC1OC2CCOC12 | true | CCC1CC2CCCC12 | C1CC2OCC2O1 | 128.171 | 33.309 | 0.9527 | 2 | 0 |
118,381 | 3.13708 | 0.82999 | 0.6932 | 1.6881 | 84.05 | -0.255 | 0.0483 | 0.3033 | 1,636.572 | 0.154723 | -385.806486 | -385.795721 | -385.794777 | -385.843073 | 37.797 | COCC(CC#C)C#C | C#CCC(C#C)COC | false | CCCC(CC)CCC | 122.167 | 37.649 | 0.9055 | 1 | 0 | |
50,882 | 2.5662 | 1.0367 | 0.83232 | 2.792 | 74.7 | -0.2311 | -0.0171 | 0.214 | 1,374.3902 | 0.123435 | -434.062312 | -434.052861 | -434.051917 | -434.098297 | 33.535 | N=C(NCC#C)NC=O | C#CCNC(=N)NC=O | false | CCCCC(C)CCC | 125.131 | 33.7621 | -1.11003 | 2 | 3 |
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