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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
90,320 | 2.32493 | 1.65302 | 1.17623 | 0.4514 | 91.62 | -0.2197 | 0.0291 | 0.2488 | 1,163.9252 | 0.207057 | -351.14381 | -351.13512 | -351.134176 | -351.177053 | 34.711 | CC1CC2=CCC(C)C12 | CC1CC=C2CC(C)C21 | false | CC1CCC2CC(C)C12 | C1=C2CCC2CC1 | 122.211 | 39.135 | 2.6086 | 0 | 0 |
112,891 | 2.2603 | 1.49936 | 1.15548 | 2.0647 | 77.03 | -0.2512 | 0.0185 | 0.2697 | 1,166.5803 | 0.170964 | -440.30317 | -440.294019 | -440.293075 | -440.337115 | 33.868 | COC1CC(C)OC1=N | COC1CC(C)OC1=N | true | CCC1CC(C)CC1C | N=C1CCCO1 | 129.159 | 33.6877 | 0.78747 | 3 | 1 |
87,541 | 2.78279 | 1.50359 | 1.15868 | 3.5716 | 75.08 | -0.2497 | -0.0103 | 0.2394 | 1,088.3909 | 0.135081 | -417.941758 | -417.933659 | -417.932715 | -417.974398 | 30.631 | CC1OC11C2CN2C1=N | CC1OC12C(=N)N1CC12 | false | CC1CC12C(C)C1CC12 | N=C1N2CC2C12CO2 | 124.143 | 31.4987 | -0.18103 | 2 | 1 |
116,653 | 3.54434 | 0.69612 | 0.6626 | 4.365 | 84.95 | -0.2442 | 0.0118 | 0.256 | 1,822.2202 | 0.19088 | -441.484904 | -441.473665 | -441.472721 | -441.522184 | 39.463 | COC=NC(C)C(C)O | COC=NC(C)C(C)O | true | CCCCC(C)C(C)C | 131.175 | 36.6438 | 0.4304 | 3 | 1 | |
116,111 | 2.52793 | 1.15675 | 0.84625 | 4.2856 | 79.02 | -0.2308 | -0.007 | 0.2238 | 1,376.4998 | 0.183274 | -424.263332 | -424.254228 | -424.253284 | -424.297423 | 34.252 | OCC1CCCC(=O)C1 | O=C1CCCC(CO)C1 | false | CCC1CCCC(C)C1 | O=C1CCCCC1 | 128.171 | 34.0508 | 0.738 | 2 | 1 |
14,795 | 12.64265 | 0.54795 | 0.53575 | 0.2111 | 77.41 | -0.2495 | 0.0868 | 0.3363 | 2,128.0888 | 0.197579 | -387.32419 | -387.313471 | -387.312527 | -387.361213 | 35.753 | CCCOCCOC | CCCOCCOC | true | CCCCCCCC | 118.176 | 32.986 | 1.0594 | 2 | 0 | |
109,984 | 1.80101 | 1.64445 | 1.17674 | 4.1778 | 79.5 | -0.2627 | 0.0286 | 0.2913 | 1,177.9769 | 0.170002 | -403.147586 | -403.137948 | -403.137004 | -403.182287 | 34.762 | COC1C(C)CC1C#N | COC1C(C)CC1C#N | true | CCC1CC(C)C1CC | C1CCC1 | 125.171 | 33.681 | 1.18098 | 2 | 0 |
122,754 | 5.56852 | 0.51655 | 0.47965 | 2.6502 | 87.53 | -0.2624 | -0.0544 | 0.208 | 2,274.2367 | 0.178888 | -387.082272 | -387.071315 | -387.070371 | -387.119654 | 38.219 | CCCCCC(=O)C#C | C#CC(=O)CCCCC | false | CCCCCC(C)CC | 124.183 | 37.982 | 1.769 | 1 | 0 | |
124,498 | 2.59388 | 1.2696 | 1.04729 | 3.3874 | 74.49 | -0.2206 | 0.0014 | 0.222 | 1,214.0511 | 0.147966 | -435.276419 | -435.267391 | -435.266447 | -435.31081 | 33.125 | CC(C)C1=C(O)N=NN1 | CC(C)c1[nH]nnc1O | false | CC(C)C1CCCC1C | c1c[nH]nn1 | 127.147 | 32.1365 | 0.6337 | 3 | 2 |
41,071 | 4.09489 | 1.87975 | 1.66155 | 2.5444 | 69.39 | -0.2222 | 0.0611 | 0.2832 | 819.5986 | 0.126435 | -400.598109 | -400.592499 | -400.591555 | -400.62773 | 24.352 | C1OC23C4C5C(C12)C3N45 | C1OC23C1C1C4C2N4C13 | false | C1CC23C1C1C4C(C42)C13 | C1OC23C1C1C4C2N4C13 | 121.139 | 28.866 | -0.55 | 2 | 0 |
34,100 | 3.41886 | 1.5106 | 1.30833 | 3.2844 | 75.71 | -0.2582 | 0.0244 | 0.2827 | 986.0014 | 0.138808 | -380.851866 | -380.844982 | -380.844038 | -380.883017 | 27.647 | N#CC12CC3C1N3CC2 | N#CC12CCN3C(C1)C32 | false | CCC12CCC3C(C1)C32 | C1CN2C3CC1C32 | 120.155 | 31.562 | 0.35658 | 2 | 0 |
84,225 | 2.99409 | 1.56156 | 1.31954 | 1.3385 | 75.91 | -0.2124 | -0.0342 | 0.1782 | 991.7838 | 0.135285 | -421.711367 | -421.703848 | -421.702904 | -421.742879 | 30.602 | OC1C=C2CC3(O)C1C23 | OC1C=C2CC3(O)C2C13 | false | CC1CC2CC3(C)C1C23 | C1=C2CC3C(C1)C23 | 124.139 | 30.6366 | -0.3319 | 2 | 2 |
62,749 | 2.48974 | 1.56006 | 1.26309 | 2.9507 | 74.07 | -0.246 | 0.0197 | 0.2657 | 1,065.0803 | 0.145125 | -439.05879 | -439.049634 | -439.04869 | -439.092026 | 34.537 | CC1(O)C2OC(=N)C12C | CC1(O)C2OC(=N)C21C | false | CC1CC2C(C)(C)C12C | N=C1OC2CC12 | 127.143 | 31.3305 | 0.13337 | 3 | 2 |
88,205 | 3.51218 | 1.21345 | 1.03483 | 3.2855 | 71.61 | -0.25 | 0.081 | 0.331 | 1,196.2904 | 0.159373 | -460.141724 | -460.133421 | -460.132477 | -460.174592 | 31.468 | CC1OC11COCOC1 | CC1OC12COCOC2 | false | CC1CC12CCCCC2 | C1OCC2(CO1)CO2 | 130.143 | 30.049 | 0.1482 | 3 | 0 |
114,205 | 2.76342 | 1.18583 | 1.02299 | 1.9217 | 78.73 | -0.2542 | 0.0664 | 0.3206 | 1,278.5187 | 0.181324 | -424.196288 | -424.187012 | -424.186067 | -424.230383 | 35.222 | CCC1CC2(CO2)C1O | CCC1CC2(CO2)C1O | true | CCC1CC2(CC2)C1C | C1CC2(C1)CO2 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
109,588 | 2.08913 | 1.48454 | 1.09128 | 3.3697 | 73.88 | -0.2422 | 0.0397 | 0.2819 | 1,203.1558 | 0.181955 | -461.347378 | -461.337832 | -461.336888 | -461.381587 | 36.568 | CCC1C(O)C(O)C1O | CCC1C(O)C(O)C1O | true | CCC1C(C)C(C)C1C | C1CCC1 | 132.159 | 31.8014 | -0.8911 | 3 | 3 |
71,695 | 3.65835 | 1.51623 | 1.38158 | 2.7341 | 73.97 | -0.2168 | 0.0645 | 0.2813 | 985.9142 | 0.14801 | -401.890486 | -401.883119 | -401.882175 | -401.921652 | 30.294 | CC12C3CC4(O)C(C14)N23 | CC12C3CC4(O)C(C41)N32 | false | CC12CC3C4C1C2C34C | C1C2C3C2N2C1C32 | 123.155 | 30.8768 | -0.4239 | 2 | 1 |
56,712 | 2.80917 | 1.32471 | 1.02131 | 1.8406 | 75.57 | -0.2586 | 0.0075 | 0.2661 | 1,149.2544 | 0.123332 | -396.862647 | -396.85344 | -396.852496 | -396.896621 | 33.816 | NC(C#N)C1(CN1)C#C | C#CC1(C(N)C#N)CN1 | false | CCC(C)C1(CC)CC1 | C1CN1 | 121.143 | 33.1551 | -1.18752 | 3 | 2 |
5,317 | 4.26348 | 1.44189 | 1.18678 | 1.7379 | 77.47 | -0.1992 | 0.0515 | 0.2507 | 1,061.0868 | 0.166638 | -327.971751 | -327.963568 | -327.962624 | -328.004584 | 31.163 | CC(C)C1=CNC=C1 | CC(C)c1cc[nH]c1 | false | CC(C)C1CCCC1 | c1cc[nH]c1 | 109.172 | 34.8817 | 2.1381 | 0 | 1 |
121,229 | 3.12429 | 0.8272 | 0.70729 | 1.9619 | 83.26 | -0.2407 | 0.0845 | 0.3253 | 1,693.675 | 0.204188 | -425.399073 | -425.38852 | -425.387576 | -425.435842 | 36.952 | CCC1OCC1COC | CCC1OCC1COC | true | CCCC1CCC1CC | C1COC1 | 130.187 | 35.397 | 1.0578 | 2 | 0 |
54,602 | 2.67383 | 1.44921 | 1.37402 | 4.817 | 70.57 | -0.2444 | 0.0159 | 0.2603 | 1,034.9787 | 0.148813 | -439.079809 | -439.071847 | -439.070902 | -439.113344 | 29.804 | [O-]C(=O)C12CC[NH+]1CC2 | O=C([O-])C12CC[NH+]1CC2 | false | CC(C)C12CCC1CC2 | C1C[NH+]2CCC12 | 127.143 | 27.6687 | -2.8326 | 2 | 1 |
76,949 | 2.36451 | 1.20435 | 0.98442 | 2.8908 | 77.54 | -0.2471 | -0.0259 | 0.2212 | 1,267.7231 | 0.157561 | -422.996923 | -422.987808 | -422.986864 | -423.031268 | 32.857 | CC1C(C=O)C11COC1 | CC1C(C=O)C12COC2 | false | CCC1C(C)C12CCC2 | C1CC12COC2 | 126.155 | 31.97 | 0.4678 | 2 | 0 |
85,010 | 2.41093 | 1.56376 | 0.99766 | 2.2953 | 73.7 | -0.2444 | -0.0347 | 0.2097 | 1,177.9139 | 0.146726 | -439.155047 | -439.145836 | -439.144892 | -439.189484 | 32.757 | CC1C(=O)CN(C)C1=O | CC1C(=O)CN(C)C1=O | true | CC1CC(C)C(C)C1C | O=C1CNC(=O)C1 | 127.143 | 31.808 | -0.3364 | 2 | 0 |
12,945 | 2.61812 | 2.20222 | 1.68023 | 4.168 | 64.76 | -0.2703 | 0.0038 | 0.2741 | 855.2524 | 0.129252 | -383.747015 | -383.739199 | -383.738254 | -383.778976 | 28.625 | CC1C2OC(=O)C12C | CC1C2OC(=O)C12C | true | CC1CC2C(C)C12C | O=C1OC2CC12 | 112.128 | 27.151 | 0.5678 | 2 | 0 |
90,373 | 2.32028 | 1.51955 | 1.25245 | 3.882 | 75.65 | -0.2317 | -0.0318 | 0.2 | 1,104.3939 | 0.157241 | -423.015573 | -423.006821 | -423.005877 | -423.048903 | 33.224 | CC1OC2C(=O)CC12C | CC1OC2C(=O)CC12C | true | CC1CC2(C)C(C)CC12 | O=C1CC2COC12 | 126.155 | 32.066 | 0.7528 | 2 | 0 |
50,629 | 2.80445 | 1.30013 | 0.99275 | 3.6018 | 82.14 | -0.2339 | 0.01 | 0.244 | 1,223.0085 | 0.173345 | -403.186562 | -403.178167 | -403.177223 | -403.220209 | 31.719 | O=CN1CCC=CCC1 | O=CN1CCC=CCC1 | true | CCC1CCCCCC1 | C1=CCCNCC1 | 125.171 | 36.011 | 0.7948 | 1 | 0 |
22,302 | 2.54005 | 1.27252 | 0.87703 | 3.1138 | 87.4 | -0.187 | -0.0032 | 0.1838 | 1,307.0555 | 0.160955 | -419.2007 | -419.192073 | -419.191128 | -419.233675 | 33.908 | NC1=CC(CCC1)=NO | NC1=CC(=NO)CCC1 | false | CCC1CCCC(C)C1 | N=C1C=CCCC1 | 126.159 | 35.3429 | 0.8431 | 3 | 2 |
104,614 | 2.0999 | 1.26721 | 0.90741 | 1.0446 | 89.43 | -0.2409 | 0.0795 | 0.3204 | 1,437.7661 | 0.225884 | -389.484275 | -389.473265 | -389.472321 | -389.520505 | 41.178 | CCC1(CC1)OC(C)C | CCC1(OC(C)C)CC1 | false | CCC1(CC(C)C)CC1 | C1CC1 | 128.215 | 38.477 | 2.354 | 1 | 0 |
133,109 | 2.52666 | 1.51112 | 0.95372 | 1.557 | 81.04 | -0.1944 | 0.0092 | 0.2036 | 1,190.3377 | 0.137046 | -426.037247 | -426.029197 | -426.028252 | -426.069811 | 30.847 | CNC1=CC=CC=C1F | CNc1ccccc1F | false | CCC1CCCCC1C | c1ccccc1 | 125.146 | 35.9467 | 1.8674 | 1 | 1 |
117,461 | 4.70626 | 0.72242 | 0.66493 | 4.0316 | 74.67 | -0.2478 | 0.0106 | 0.2584 | 1,705.1042 | 0.158455 | -456.378892 | -456.368701 | -456.367756 | -456.415783 | 35.012 | CCOC(=N)CNC=O | CCOC(=N)CNC=O | true | CCCCC(C)CCC | 130.147 | 33.4194 | -0.25383 | 3 | 2 | |
51,686 | 5.55842 | 0.79443 | 0.72045 | 2.2936 | 68.76 | -0.2738 | -0.0069 | 0.2669 | 1,478.9508 | 0.124293 | -475.060611 | -475.052297 | -475.051353 | -475.095021 | 29.31 | N=C1CC(CO1)OC=O | N=C1CC(OC=O)CO1 | false | CCCC1CCC(C)C1 | N=C1CCCO1 | 129.115 | 29.2327 | -0.07443 | 4 | 1 |
7,231 | 4.81734 | 1.28532 | 1.02091 | 2.4085 | 62.9 | -0.2429 | -0.0779 | 0.165 | 1,089.8646 | 0.105646 | -415.904753 | -415.896201 | -415.895257 | -415.938658 | 28.82 | CC(=O)C(=O)NC=N | CC(=O)C(=O)NC=N | true | CCCC(C)C(C)C | 114.104 | 27.6074 | -0.70133 | 3 | 2 | |
123,486 | 5.20919 | 0.95855 | 0.88756 | 3.5408 | 73.76 | -0.252 | 0.0154 | 0.2675 | 1,308.0286 | 0.13902 | -414.180691 | -414.173024 | -414.17208 | -414.213926 | 28.097 | C(N1CC1)C1=NC=NN1 | c1n[nH]c(CN2CC2)n1 | false | C1CCC(CC2CC2)C1 | c1n[nH]c(CN2CC2)n1 | 124.147 | 31.6597 | -0.3797 | 3 | 1 |
125,043 | 2.89951 | 1.25682 | 0.93233 | 3.6848 | 75.67 | -0.2053 | 0.0304 | 0.2357 | 1,247.1908 | 0.148555 | -435.284755 | -435.2752 | -435.274256 | -435.31911 | 34.598 | CC1=C(N)NN=C1CO | Cc1c(CO)n[nH]c1N | false | CCC1CCC(C)C1C | c1cn[nH]c1 | 127.147 | 33.6599 | -0.20738 | 3 | 3 |
42,980 | 2.7805 | 1.6972 | 1.28052 | 2.3913 | 76.31 | -0.2404 | -0.0216 | 0.2188 | 1,013.4412 | 0.149013 | -401.937711 | -401.930257 | -401.929312 | -401.969625 | 29.483 | O=C1C2CN2CC11CC1 | O=C1C2CN2CC12CC2 | false | CC1C2CC2CC12CC2 | O=C1C2CN2CC12CC2 | 123.155 | 32.035 | 0.0335 | 2 | 0 |
2,381 | 4.60584 | 1.93909 | 1.76264 | 3.3936 | 58.4 | -0.2495 | -0.0278 | 0.2217 | 781.738 | 0.12236 | -345.655509 | -345.647763 | -345.646819 | -345.687575 | 27.05 | CC1OC1C(C)=O | CC(=O)C1OC1C | false | CC(C)C1CC1C | C1CO1 | 100.117 | 25.016 | 0.3627 | 2 | 0 |
68,845 | 2.34587 | 1.79494 | 1.37356 | 1.7086 | 81.32 | -0.2533 | 0.0862 | 0.3394 | 1,048.6307 | 0.182489 | -387.083413 | -387.07499 | -387.074046 | -387.115708 | 33.672 | CC12CC1(C)C1OC1C2 | CC12CC3OC3C1(C)C2 | false | CC12CC3CC3C1(C)C2 | C1C2CC2C2OC12 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
130,873 | 2.2586 | 1.6171 | 0.94238 | 5.3669 | 69.41 | -0.2704 | -0.0719 | 0.1985 | 1,113.8407 | 0.079538 | -431.710761 | -431.703489 | -431.702545 | -431.743041 | 25.787 | O=CC1=CNN=C1C#N | N#Cc1n[nH]cc1C=O | false | CCC1CCCC1CC | c1cn[nH]c1 | 121.099 | 28.6902 | 0.09388 | 3 | 1 |
107,327 | 2.4993 | 1.52975 | 1.15913 | 1.5796 | 82.72 | -0.2309 | 0.0081 | 0.239 | 1,145.9024 | 0.182745 | -387.088853 | -387.080018 | -387.079074 | -387.121992 | 34.607 | CCC12CC1C=CC2O | CCC12CC1C=CC2O | true | CCC12CC1CCC2C | C1=CC2CC2C1 | 124.183 | 35.9778 | 1.3334 | 1 | 1 |
4,592 | 5.80187 | 1.54223 | 1.21837 | 2.1123 | 63.79 | -0.2119 | -0.0238 | 0.188 | 904.6834 | 0.097473 | -398.667104 | -398.660668 | -398.659724 | -398.697434 | 25.095 | OC1=CN=C(O)C=C1 | Oc1ccc(O)nc1 | false | CC1CCC(C)CC1 | c1ccncc1 | 111.1 | 27.5666 | 0.4928 | 3 | 2 |
61,502 | 3.66511 | 0.80914 | 0.76004 | 1.6728 | 74.87 | -0.2597 | 0.0052 | 0.2649 | 1,497.5065 | 0.147015 | -435.289958 | -435.279844 | -435.2789 | -435.325899 | 35.005 | CN(CC(N)C#N)C=O | CN(C=O)CC(N)C#N | false | CCC(C)CC(C)CC | 127.147 | 32.2824 | -1.07452 | 3 | 1 | |
130,417 | 2.97576 | 1.35526 | 0.94097 | 2.6387 | 72.16 | -0.2496 | -0.0902 | 0.1594 | 1,179.6673 | 0.114242 | -446.271675 | -446.263506 | -446.262562 | -446.305194 | 29.407 | NCC1=NC(=N)NN=N1 | N=c1nc(CN)nn[nH]1 | false | CCC1CCCC(C)C1 | N=c1ncnn[nH]1 | 126.123 | 27.9238 | -1.86213 | 5 | 3 |
129,793 | 3.57442 | 1.63525 | 1.12877 | 6.2758 | 69.88 | -0.2106 | -0.0003 | 0.2103 | 990.598 | 0.105544 | -429.062919 | -429.055826 | -429.054882 | -429.094309 | 27.101 | NC1=C2NC=NC2=NN1 | Nc1[nH]nc2nc[nH]c12 | false | CC1CCC2CCCC12 | c1nc2n[nH]cc2[nH]1 | 123.119 | 32.6518 | -0.1318 | 3 | 3 |
88,148 | 2.51368 | 1.604 | 1.17141 | 2.6845 | 70.09 | -0.2358 | -0.0268 | 0.209 | 1,062.255 | 0.135092 | -458.964935 | -458.956789 | -458.955845 | -458.99775 | 30.955 | OC1CC11OCCC1=O | O=C1CCOC12CC2O | false | CC1CCCC12CC2C | O=C1CCOC12CC2 | 128.127 | 28.9308 | -0.5208 | 3 | 1 |
10,549 | 2.67468 | 1.84721 | 1.31135 | 3.7373 | 65.64 | -0.2763 | 0.012 | 0.2883 | 958.9734 | 0.130028 | -379.887173 | -379.878753 | -379.877809 | -379.920812 | 29.394 | COCC1(CN1)C#N | COCC1(C#N)CN1 | false | CCCC1(CC)CC1 | C1CN1 | 112.132 | 28.2227 | -0.50162 | 3 | 1 |
85,729 | 2.17381 | 1.41702 | 0.97104 | 5.3418 | 73.75 | -0.2586 | -0.0406 | 0.218 | 1,210.8696 | 0.135022 | -418.002194 | -417.993171 | -417.992227 | -418.036723 | 32.077 | CC1NC(C#N)C1C=O | CC1NC(C#N)C1C=O | true | CCC1CC(C)C1CC | C1CNC1 | 124.143 | 31.5527 | -0.31462 | 3 | 1 |
58,067 | 1.81635 | 1.45903 | 1.25863 | 1.0355 | 83.03 | -0.2668 | 0.011 | 0.2778 | 1,177.6793 | 0.153791 | -385.817241 | -385.806469 | -385.805525 | -385.852187 | 40.111 | CC(C)C(O)(C#C)C#C | C#CC(O)(C#C)C(C)C | false | CCC(C)(CC)C(C)C | 122.167 | 37.4538 | 0.6399 | 1 | 1 | |
114,488 | 2.60895 | 1.29508 | 1.01398 | 2.7565 | 82.41 | -0.2356 | -0.0196 | 0.216 | 1,258.8314 | 0.182029 | -387.090392 | -387.081554 | -387.08061 | -387.124497 | 33.546 | CCC1CC2CC(=O)C12 | CCC1CC2CC(=O)C12 | true | CCC1CC2CC(C)C12 | O=C1CC2CCC12 | 124.183 | 35.002 | 1.6215 | 1 | 0 |
63,548 | 2.97797 | 1.27171 | 1.07257 | 0.166 | 90.75 | -0.2309 | 0.033 | 0.2638 | 1,245.9081 | 0.205619 | -351.164279 | -351.155138 | -351.154194 | -351.197674 | 36.129 | CC1(C)CC11CC=CC1 | CC1(C)CC12CC=CC2 | false | CC1(C)CC12CCCC2 | C1=CCC2(C1)CC2 | 122.211 | 39.205 | 2.7527 | 0 | 0 |
93,952 | 3.85218 | 0.98574 | 0.91827 | 1.4698 | 85.6 | -0.2449 | 0.085 | 0.3299 | 1,406.0089 | 0.206885 | -388.290589 | -388.281465 | -388.280521 | -388.325572 | 34.694 | CC1COC(C1)C1CC1 | CC1COC(C2CC2)C1 | false | CC1CCC(C2CC2)C1 | C1COC(C2CC2)C1 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
85,913 | 2.51748 | 1.3498 | 1.11982 | 2.5618 | 80.96 | -0.2423 | 0.009 | 0.2512 | 1,206.976 | 0.181121 | -424.248166 | -424.238563 | -424.237619 | -424.281783 | 37.254 | CC1=CC(C)(O)CC1O | CC1=CC(C)(O)CC1O | true | CC1CC(C)(C)CC1C | C1=CCCC1 | 128.171 | 35.0046 | 0.4483 | 2 | 2 |
30,221 | 3.64703 | 1.29705 | 1.02123 | 2.6942 | 75.92 | -0.1948 | 0.0557 | 0.2505 | 1,158.0136 | 0.137867 | -418.0159 | -418.007977 | -418.007033 | -418.04865 | 29.799 | CC1CN2C1=CN=C2O | CC1Cn2c1cnc2O | false | CC1CC2C(C)CCC12 | c1ncn2c1CC2 | 124.143 | 32.3068 | 0.7058 | 3 | 1 |
87,606 | 2.7008 | 1.51357 | 1.14198 | 3.0238 | 79.16 | -0.2059 | -0.0017 | 0.2042 | 1,107.2023 | 0.1483 | -401.99167 | -401.983386 | -401.982442 | -402.024328 | 31.889 | CC1CC11C=CNC1=O | CC1CC12C=CNC2=O | false | CC1CCCC12CC2C | O=C1NC=CC12CC2 | 123.155 | 33.4967 | 0.6561 | 1 | 1 |
117,395 | 6.92897 | 0.55921 | 0.5241 | 0.6417 | 82.38 | -0.2603 | -0.0161 | 0.2442 | 2,149.7801 | 0.167611 | -440.328116 | -440.317345 | -440.316401 | -440.365456 | 36.543 | CCCC(=O)OC=NC | CCCC(=O)OC=NC | true | CCCCC(C)CCC | 129.159 | 35.416 | 0.9878 | 3 | 0 | |
12,443 | 3.64862 | 2.0692 | 1.4632 | 5.6552 | 59.4 | -0.278 | -0.0327 | 0.2453 | 823.265 | 0.108062 | -419.698105 | -419.691289 | -419.690345 | -419.729591 | 24.842 | O=C1OCC=CCO1 | O=C1OCC=CCO1 | true | CC1CCCCCC1 | O=C1OCC=CCO1 | 114.1 | 26.44 | 0.7094 | 3 | 0 |
90,745 | 3.29835 | 1.36503 | 1.07293 | 5.0961 | 71.94 | -0.23 | 0.0158 | 0.2457 | 1,132.1031 | 0.149273 | -439.113108 | -439.105145 | -439.1042 | -439.145922 | 30.053 | CC1OC2C1CNC2=O | CC1OC2C(=O)NCC12 | false | CC1CC2C(C)CCC12 | O=C1NCC2COC12 | 127.143 | 30.8347 | -0.4803 | 2 | 1 |
10,448 | 2.93929 | 1.77329 | 1.28949 | 6.0991 | 59.01 | -0.3214 | -0.0204 | 0.301 | 909.1844 | 0.082794 | -377.513529 | -377.506013 | -377.505069 | -377.546006 | 25.966 | N#CCC1(CO1)C#N | N#CCC1(C#N)CO1 | false | CCCC1(CC)CC1 | C1CO1 | 108.1 | 24.526 | 0.19266 | 3 | 0 |
81,560 | 2.7054 | 1.51222 | 1.33455 | 3.0468 | 73.24 | -0.2371 | 0.0073 | 0.2444 | 1,038.3217 | 0.1467 | -439.04278 | -439.034365 | -439.033421 | -439.076001 | 31.789 | CC(=O)N1C2CC1C2O | CC(=O)N1C2CC1C2O | true | CC(C)C1C2CC1C2C | C1C2CC1N2 | 127.143 | 30.7198 | -0.6497 | 2 | 1 |
94,756 | 4.08076 | 1.16083 | 1.02791 | 2.3253 | 80.13 | -0.2368 | 0.029 | 0.2659 | 1,190.5749 | 0.147194 | -401.896834 | -401.888427 | -401.887483 | -401.929536 | 32.449 | CC1OCC2(NC12)C#C | C#CC12COC(C)C1N2 | false | CCC12CCC(C)C1C2 | C1OCC2NC12 | 123.155 | 33.9017 | -0.2511 | 2 | 1 |
20,200 | 3.83014 | 2.62214 | 2.04541 | 1.0645 | 69.29 | -0.2206 | -0.0204 | 0.2002 | 704.176 | 0.133202 | -346.543428 | -346.537802 | -346.536858 | -346.572765 | 23.566 | C1C=C2COC3C1C23 | C1=C2COC3C(C1)C23 | false | C1CC2C3CCC1C23 | C1=C2COC3C(C1)C23 | 108.14 | 29.42 | 0.9613 | 1 | 0 |
117,014 | 4.92419 | 0.56377 | 0.51069 | 3.5921 | 78.14 | -0.2703 | -0.031 | 0.2394 | 2,113.9487 | 0.13263 | -458.953917 | -458.94332 | -458.942376 | -458.992065 | 34.937 | CCOC(=O)C#CCO | CCOC(=O)C#CCO | true | CCCCC(C)CCC | 128.127 | 31.4948 | -0.4548 | 3 | 1 | |
11,912 | 4.10615 | 1.55766 | 1.3018 | 1.3059 | 75.41 | -0.2258 | 0.0857 | 0.3115 | 1,019.4742 | 0.177305 | -349.006733 | -348.998732 | -348.997788 | -349.040043 | 30.673 | CC1CCC2(CC2)O1 | CC1CCC2(CC2)O1 | true | CC1CCC2(CC2)C1 | C1COC2(C1)CC2 | 112.172 | 31.746 | 1.7179 | 1 | 0 |
125,192 | 3.50157 | 1.65752 | 1.13293 | 4.413 | 65.33 | -0.2718 | -0.0888 | 0.1829 | 969.581 | 0.076563 | -468.741042 | -468.733843 | -468.732899 | -468.773291 | 25.63 | CC1=C2N=NOC2=NO1 | Cc1onc2onnc12 | false | CC1CCC2CCCC12 | c1onc2onnc12 | 125.087 | 26.602 | 0.51922 | 5 | 0 |
79,287 | 2.19987 | 1.95003 | 1.48271 | 1.743 | 83.69 | -0.2304 | 0.083 | 0.3135 | 1,028.4516 | 0.197179 | -367.211913 | -367.203984 | -367.20304 | -367.244015 | 32.055 | CC1C2C3C(C)C1CN23 | CC1C2CN3C1C3C2C | false | CC1C2CC3C1C3C2C | C1C2CC3C1N3C2 | 123.199 | 36.1 | 0.9548 | 1 | 0 |
105,223 | 2.00425 | 1.42652 | 1.09926 | 3.2029 | 74.77 | -0.2507 | 0.0607 | 0.3114 | 1,214.2267 | 0.180495 | -461.335454 | -461.325257 | -461.324313 | -461.370236 | 38.502 | CC(O)C1(CO)CC1O | CC(O)C1(CO)CC1O | true | CCC1(C(C)C)CC1C | C1CC1 | 132.159 | 31.8234 | -0.8895 | 3 | 3 |
99,508 | 1.84728 | 1.29644 | 0.96498 | 2.2779 | 71.78 | -0.2573 | -0.0445 | 0.2129 | 1,291.3963 | 0.131114 | -458.915821 | -458.905439 | -458.904495 | -458.952207 | 35.774 | COC(C#C)C(=O)CO | C#CC(OC)C(=O)CO | false | CCC(C)C(CC)CC | 128.127 | 31.7228 | -0.804 | 3 | 1 | |
104,574 | 2.28035 | 1.24184 | 1.05293 | 2.606 | 76.14 | -0.2505 | 0.0235 | 0.274 | 1,269.652 | 0.168603 | -440.274584 | -440.264527 | -440.263583 | -440.309998 | 36.54 | CC(=N)OC1(CO)CC1 | CC(=N)OC1(CO)CC1 | true | CCC1(CC(C)C)CC1 | C1CC1 | 129.159 | 33.5365 | 0.52507 | 3 | 2 |
52,465 | 159.6551 | 0.3771 | 0.3771 | 7.3662 | 130.86 | -0.254 | -0.0911 | 0.1628 | 2,674.1664 | 0.076809 | -361.170924 | -361.161882 | -361.160938 | -361.205111 | 29.965 | CC#CC#CC#CC#N | CC#CC#CC#CC#N | true | CCCCCCCCC | 113.119 | 34.615 | 0.54008 | 1 | 0 | |
90,236 | 2.78052 | 1.6185 | 1.4115 | 1.897 | 82.07 | -0.2363 | 0.0583 | 0.2946 | 1,030.5327 | 0.184218 | -386.984822 | -386.97741 | -386.976466 | -387.016153 | 31.254 | CC1CC23CC1C2CO3 | CC1CC23CC1C2CO3 | true | CC1CC23CCC2C1C3 | C1CC23CC1C2CO3 | 124.183 | 34.061 | 1.4313 | 1 | 0 |
92,638 | 3.27429 | 1.3659 | 1.07936 | 1.8597 | 78.04 | -0.2399 | 0.0109 | 0.2508 | 1,145.7256 | 0.160132 | -423.002098 | -422.994179 | -422.993234 | -423.034435 | 30.691 | CC1OC2COCC=C12 | CC1OC2COCC=C12 | true | CC1CC2CCCCC12 | C1=C2COC2COC1 | 126.155 | 33.237 | 0.7303 | 2 | 0 |
74,292 | 2.79911 | 1.18468 | 1.11071 | 4.7661 | 79.38 | -0.2587 | -0.0066 | 0.2522 | 1,210.0523 | 0.146057 | -401.975658 | -401.96649 | -401.965546 | -402.009524 | 33.56 | CC1=CC(C)(OC1)C#N | CC1=CC(C)(C#N)OC1 | false | CCC1(C)CCC(C)C1 | C1=CCOC1 | 123.155 | 33.727 | 1.24518 | 2 | 0 |
76,024 | 2.66073 | 1.2401 | 1.08495 | 1.6606 | 68.82 | -0.281 | -0.0217 | 0.2593 | 1,116.9581 | 0.100613 | -432.863811 | -432.855117 | -432.854173 | -432.89718 | 31.5 | NC1(C#N)C(O)C1C#N | N#CC1C(O)C1(N)C#N | false | CCC1C(C)C1(C)CC | C1CC1 | 123.115 | 27.6412 | -1.27824 | 4 | 2 |
132,469 | 3.32394 | 1.39177 | 0.98101 | 2.7163 | 62.07 | -0.2235 | -0.0559 | 0.1675 | 1,058.0178 | 0.077239 | -517.787527 | -517.780625 | -517.779681 | -517.818962 | 26.325 | OC1=CC=C(F)OC1=O | O=c1oc(F)ccc1O | false | CC1CCC(C)C(C)C1 | O=c1cccco1 | 130.074 | 26.6008 | 0.4845 | 3 | 1 |
22,444 | 2.15155 | 1.25146 | 0.82321 | 6.7235 | 80.28 | -0.1661 | -0.028 | 0.138 | 1,374.4106 | 0.146276 | -472.353932 | -472.343768 | -472.342824 | -472.389221 | 36.302 | C[NH+]=C(N)C(CO)=N[O-] | C[NH+]=C(N)C(CO)=N[O-] | true | CCC(C)C(CC)CC | 131.135 | 33.9689 | -3.0149 | 3 | 3 | |
32,053 | 3.52288 | 1.16317 | 0.88339 | 2.7184 | 78.1 | -0.2122 | -0.0459 | 0.1663 | 1,251.3761 | 0.125156 | -437.914708 | -437.906709 | -437.905764 | -437.947542 | 30.068 | OCC1=CC=CC(=N)O1 | N=c1cccc(CO)o1 | false | CCC1CCCC(C)C1 | N=c1cccco1 | 125.127 | 30.4855 | 0.25137 | 3 | 2 |
110,331 | 2.38849 | 1.39028 | 1.21748 | 2.4901 | 72.68 | -0.2414 | -0.0262 | 0.2151 | 1,108.9337 | 0.146367 | -439.043469 | -439.034561 | -439.033617 | -439.07707 | 32.828 | CC1N2C(CO)C2C1=O | CC1C(=O)C2C(CO)N12 | false | CCC1C2C(C)C(C)C12 | O=C1CN2CC12 | 127.143 | 30.9698 | -0.9973 | 3 | 1 |
32,096 | 2.87121 | 1.28708 | 0.94445 | 1.9322 | 78.99 | -0.2408 | -0.0429 | 0.1979 | 1,238.7993 | 0.137602 | -418.077091 | -418.069035 | -418.068091 | -418.110328 | 30.166 | CCC1=CN=CC(O)=N1 | CCc1cncc(O)n1 | false | CCC1CCCC(C)C1 | c1cnccn1 | 124.143 | 33.0748 | 0.7446 | 3 | 1 |
78,215 | 2.28064 | 1.52722 | 1.44029 | 2.6251 | 77.58 | -0.2357 | 0.0575 | 0.2932 | 1,073.2281 | 0.181501 | -424.196349 | -424.187261 | -424.186317 | -424.229049 | 36.389 | CC1(C)C2C(O)C2C1O | CC1(C)C(O)C2C(O)C21 | false | CC1C2C(C)C(C)(C)C12 | C1CC2CC12 | 128.171 | 32.7746 | -0.006 | 2 | 2 |
20,571 | 4.66535 | 1.4891 | 1.39301 | 1.5388 | 58.35 | -0.292 | -0.03 | 0.262 | 907.7819 | 0.107231 | -415.857687 | -415.850252 | -415.849307 | -415.890301 | 26.218 | CC(O)C1=NC=NO1 | CC(O)c1ncno1 | false | CC(C)C1CCCC1 | c1ncon1 | 114.104 | 24.9318 | 0.1229 | 4 | 1 |
45,462 | 2.79693 | 1.68333 | 1.19635 | 5.4643 | 65.53 | -0.2515 | -0.0819 | 0.1696 | 1,000.7445 | 0.113322 | -457.801156 | -457.793864 | -457.792919 | -457.834421 | 26.934 | O=C1OC2CCC2C1=O | O=C1OC2CCC2C1=O | true | CC1CC2CCC2C1C | O=C1OC2CCC2C1=O | 126.111 | 27.611 | -0.1091 | 3 | 0 |
100,003 | 2.50531 | 1.02673 | 0.97021 | 4.1364 | 86.63 | -0.2342 | 0.0339 | 0.2681 | 1,415.3652 | 0.21528 | -405.578251 | -405.567184 | -405.56624 | -405.614256 | 41.05 | CCC(C)(C)N(C)C=O | CCC(C)(C)N(C)C=O | true | CCC(C)C(C)(C)CC | 129.203 | 38.197 | 1.2632 | 1 | 0 | |
54,558 | 3.20003 | 1.56134 | 1.19627 | 2.598 | 65.67 | -0.2417 | -0.0383 | 0.2034 | 1,008.1242 | 0.108958 | -457.654277 | -457.646405 | -457.645461 | -457.688794 | 28.751 | CC(=O)C12OC3C1OC23 | CC(=O)C12OC3C1OC32 | false | CC(C)C12CC3C1CC32 | O1C2C3OC2C13 | 126.111 | 26.946 | -0.506 | 3 | 0 |
25,023 | 4.30276 | 1.11546 | 0.94042 | 3.931 | 66.63 | -0.2265 | -0.0058 | 0.2207 | 1,185.4069 | 0.100913 | -473.808969 | -473.801633 | -473.800688 | -473.841451 | 27.041 | N=C1OC=C(O1)C1CO1 | N=c1occ(C2CO2)o1 | false | CC1CCC(C2CC2)C1 | N=c1occ(C2CO2)o1 | 127.099 | 25.5217 | 0.42337 | 4 | 1 |
50,100 | 3.4853 | 0.84829 | 0.75881 | 3.667 | 81.44 | -0.2489 | 0.0039 | 0.2528 | 1,540.6095 | 0.170493 | -403.127752 | -403.118679 | -403.117735 | -403.162582 | 33.115 | O=CN1CC1CC1CC1 | O=CN1CC1CC1CC1 | true | CCC1CC1CC1CC1 | C1CC1CC1CN1 | 125.171 | 33.899 | 0.6271 | 1 | 0 |
113,110 | 4.00054 | 0.72277 | 0.69737 | 2.8844 | 77.99 | -0.2482 | 0.0313 | 0.2795 | 1,652.6028 | 0.170641 | -440.294275 | -440.284628 | -440.283683 | -440.330017 | 34.623 | OCC1CC(C1)NC=O | O=CNC1CC(CO)C1 | false | CCCC1CC(CC)C1 | C1CCC1 | 129.159 | 32.7975 | -0.4967 | 2 | 2 |
77,714 | 2.40301 | 1.97091 | 1.62544 | 2.4129 | 71.82 | -0.2212 | -0.0049 | 0.2163 | 904.5914 | 0.136558 | -421.761337 | -421.754111 | -421.753167 | -421.792484 | 29.167 | OC1C23CC=CC12CO3 | OC1C23C=CCC12OC3 | false | CC1C23CCCC12CC3 | C1=CC23COC2(C1)C3 | 124.139 | 30.8798 | 0.0762 | 2 | 1 |
72,576 | 2.50281 | 1.89837 | 1.46484 | 1.8018 | 66.88 | -0.2567 | -0.0306 | 0.2261 | 927.8099 | 0.13711 | -458.989599 | -458.982402 | -458.981458 | -459.020894 | 29.114 | OC12COC(CC1=O)C2 | O=C1CC2CC1(O)CO2 | false | CC1CC2CCC1(C)C2 | O=C1CC2CC1CO2 | 128.127 | 28.9308 | -0.5208 | 3 | 1 |
117,136 | 3.03974 | 0.90698 | 0.75826 | 2.4077 | 71.31 | -0.2683 | -0.0478 | 0.2205 | 1,514.3895 | 0.144987 | -476.2396 | -476.229701 | -476.228757 | -476.275449 | 34.643 | CCOC(=N)C(O)C=O | CCOC(=N)C(O)C=O | true | CCCC(C)C(C)CC | 131.131 | 31.4235 | -0.44003 | 4 | 2 | |
98,171 | 2.28726 | 1.25796 | 1.13932 | 2.2243 | 70.93 | -0.2607 | -0.008 | 0.2527 | 1,196.3422 | 0.131253 | -458.953821 | -458.943331 | -458.942387 | -458.989646 | 36.831 | COC(=O)C(C)(O)C#C | C#CC(C)(O)C(=O)OC | false | CCC(C)C(C)(C)CC | 128.127 | 31.4728 | -0.4564 | 3 | 1 | |
35,021 | 2.92653 | 1.32798 | 1.10693 | 4.4041 | 72.53 | -0.2607 | -0.0207 | 0.24 | 1,077.2817 | 0.102045 | -395.699741 | -395.692067 | -395.691123 | -395.73218 | 28.218 | N#CC1C2CNC12C#N | N#CC1C2CNC12C#N | true | CCC1C2CCC12CC | C1NC2CC12 | 119.127 | 28.9397 | -0.37844 | 3 | 1 |
6,787 | 3.61004 | 1.39541 | 1.09856 | 4.382 | 62.69 | -0.2345 | 0.0046 | 0.2391 | 1,075.7801 | 0.141637 | -438.152682 | -438.143822 | -438.142878 | -438.18704 | 31.354 | NC(=O)COCCO | NC(=O)COCCO | true | CCCCCC(C)C | 119.12 | 27.0992 | -1.5194 | 3 | 2 | |
111,708 | 2.93311 | 1.16721 | 0.97354 | 4.8666 | 81.48 | -0.2532 | -0.0008 | 0.2524 | 1,271.6882 | 0.15969 | -382.042918 | -382.034156 | -382.033212 | -382.076577 | 32.665 | CCC1N2CCC12C#N | CCC1N2CCC12C#N | true | CCC1C2CCC12CC | C1CN2CC12 | 122.171 | 33.746 | 0.74668 | 2 | 0 |
106,792 | 2.51825 | 1.51548 | 1.10867 | 1.7012 | 83.41 | -0.2387 | 0.0083 | 0.247 | 1,188.5628 | 0.18115 | -387.098012 | -387.08888 | -387.087936 | -387.131562 | 35.112 | CCC12OC1(C)CC=C2 | CCC12C=CCC1(C)O2 | false | CCC12CCCC1(C)C2 | C1=CC2OC2C1 | 124.183 | 36.269 | 1.884 | 1 | 0 |
63,460 | 2.66393 | 1.28915 | 1.03679 | 1.4059 | 86.08 | -0.2392 | 0.0835 | 0.3227 | 1,274.7176 | 0.203493 | -388.268147 | -388.258016 | -388.257072 | -388.302445 | 39.182 | CC1(C)CC1(O)C1CC1 | CC1(C)CC1(O)C1CC1 | true | CC1(C)CC1(C)C1CC1 | C1CC1C1CC1 | 126.199 | 36.0718 | 1.5574 | 1 | 1 |
35,427 | 3.4108 | 1.39221 | 1.31899 | 0.265 | 76.95 | -0.2152 | 0.0331 | 0.2483 | 1,027.6148 | 0.148812 | -401.863811 | -401.856307 | -401.855363 | -401.895707 | 30.049 | C#CC1CN2CC(C2)O1 | C#CC1CN2CC(C2)O1 | true | CCC1CC2CC(C1)C2 | C1CN2CC(C2)O1 | 123.155 | 33.934 | -0.2974 | 2 | 0 |
67,008 | 2.6973 | 2.00623 | 1.40074 | 1.6489 | 68.53 | -0.224 | -0.0272 | 0.1968 | 911.0972 | 0.125033 | -437.851458 | -437.84444 | -437.843495 | -437.882661 | 28.146 | OC12C3CN(CC1=O)C23 | O=C1CN2CC3C2C13O | false | CC1CC2CC3C2C13C | O=C1CN2CC3C1C32 | 125.127 | 28.8078 | -1.3858 | 3 | 1 |
128,456 | 4.74937 | 1.11347 | 0.90718 | 5.4904 | 64.39 | -0.2686 | -0.0431 | 0.2256 | 1,202.3778 | 0.101841 | -470.046719 | -470.038805 | -470.037861 | -470.080091 | 27.187 | COC(=O)N1C=NN=C1 | COC(=O)n1cnnc1 | false | CCC(C)C1CCCC1 | c1nnc[nH]1 | 127.103 | 27.825 | -0.1074 | 5 | 0 |
50,300 | 3.28725 | 1.46252 | 1.10963 | 5.5963 | 71.3 | -0.2463 | -0.0231 | 0.2232 | 1,058.7586 | 0.126907 | -434.077664 | -434.070272 | -434.069328 | -434.109727 | 28.019 | N=C1C2NC2CN1C=O | N=C1C2NC2CN1C=O | true | CCC1CC2CC2C1C | N=C1NCC2NC12 | 125.131 | 31.2084 | -1.22393 | 3 | 2 |
4,104 | 3.2101 | 1.79812 | 1.22534 | 1.1905 | 75.48 | -0.2182 | -0.025 | 0.1933 | 984.8898 | 0.142334 | -363.845436 | -363.837548 | -363.836604 | -363.878051 | 29.448 | CC1CC=CC1=NO | CC1CC=CC1=NO | true | CCC1CCCC1C | N=C1C=CCC1 | 111.144 | 32.1425 | 1.4126 | 2 | 1 |
19,649 | 4.92813 | 1.80456 | 1.69221 | 2.138 | 63.1 | -0.2205 | 0.0565 | 0.2771 | 792.2545 | 0.118835 | -362.527552 | -362.521014 | -362.52007 | -362.558417 | 25.2 | OCC12C3C4C(C13)N24 | OCC12C3C4C(C31)N42 | false | CCC12C3C4C3C1C42 | C12C3C1N1C2C31 | 109.128 | 26.2118 | -0.9565 | 2 | 1 |
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