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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
92,459 | 2.31434 | 1.77372 | 1.4672 | 1.9225 | 69.64 | -0.2345 | 0.0621 | 0.2966 | 981.3886 | 0.16115 | -460.157685 | -460.14987 | -460.148925 | -460.189603 | 31.221 | OC1CC2COC1C2O | OC1CC2COC1C2O | true | CC1CC2CCC1C2C | C1CC2CC1CO2 | 130.143 | 29.8606 | -0.8731 | 3 | 2 |
102,082 | 2.18151 | 1.23781 | 0.91205 | 2.7891 | 66.75 | -0.2522 | -0.0525 | 0.1998 | 1,283.842 | 0.130895 | -496.093038 | -496.082825 | -496.081881 | -496.129263 | 34.476 | COC(C=O)C(O)C=O | COC(C=O)C(O)C=O | true | CCC(C)C(CC)CC | 132.115 | 28.9318 | -1.2399 | 4 | 1 | |
22,490 | 2.53958 | 0.92486 | 0.82616 | 3.6463 | 72.63 | -0.2638 | -0.0141 | 0.2497 | 1,447.0402 | 0.144781 | -476.202822 | -476.192635 | -476.191691 | -476.239721 | 34.958 | CCC(COC=O)=NO | CCC(COC=O)=NO | true | CCCCC(CC)CC | 131.131 | 31.5285 | 0.3996 | 4 | 1 | |
14,208 | 2.72246 | 2.46061 | 1.85076 | 1.6047 | 75.5 | -0.2262 | 0.0931 | 0.3193 | 841.6992 | 0.165658 | -327.876387 | -327.868831 | -327.867886 | -327.907593 | 29.596 | CC12CC3CN1C23C | CC12CC3CN1C32C | false | CC12CC3CC1C32C | C1C2CN3C1C23 | 109.172 | 31.623 | 0.8529 | 1 | 0 |
80,372 | 2.33165 | 1.75436 | 1.21539 | 4.2911 | 75.91 | -0.2583 | 0.0053 | 0.2637 | 1,065.5311 | 0.14606 | -401.922481 | -401.913758 | -401.912814 | -401.955462 | 32.943 | CC1C2OC(C)(C#N)C12 | CC1C2OC(C)(C#N)C12 | true | CCC1(C)CC2C(C)C21 | C1OC2CC12 | 123.155 | 31.545 | 0.93338 | 2 | 0 |
74,420 | 2.84491 | 1.40603 | 1.09609 | 3.3612 | 83.04 | -0.2331 | -0.0435 | 0.1896 | 1,168.6023 | 0.158679 | -385.926591 | -385.917873 | -385.916928 | -385.959716 | 33.114 | CC1=CC2(C)CC2C1=O | CC1=CC2(C)CC2C1=O | true | CC1CC2(C)CC2C1C | O=C1C=CC2CC12 | 122.167 | 34.978 | 1.5416 | 1 | 0 |
115,111 | 2.80865 | 1.32458 | 1.05286 | 0.5738 | 68.07 | -0.2534 | 0.0096 | 0.263 | 1,153.3164 | 0.148305 | -476.223516 | -476.214781 | -476.213837 | -476.257134 | 32.262 | OCC1OC=NCC1O | OCC1OC=NCC1O | true | CCC1CCCCC1C | C1=NCCCO1 | 131.131 | 31.3246 | -1.2333 | 4 | 2 |
16,475 | 3.0118 | 2.6193 | 1.71455 | 3.3713 | 68.43 | -0.232 | 0.012 | 0.2441 | 789.7401 | 0.130753 | -346.580327 | -346.573498 | -346.572554 | -346.611089 | 26.454 | CC12C3CC(C13)C2=O | CC12C(=O)C3CC1C32 | false | CC1C2CC3C2C13C | O=C1C2CC3C1C23 | 108.14 | 28.201 | 0.8413 | 1 | 0 |
31,569 | 3.2862 | 1.16456 | 0.86924 | 0.9639 | 73.66 | -0.1767 | 0.0451 | 0.2218 | 1,302.2558 | 0.133723 | -458.982216 | -458.972548 | -458.971604 | -459.0175 | 33.71 | COC1=CC(O)=C(C)O1 | COc1cc(O)c(C)o1 | false | CCC1CC(C)C(C)C1 | c1ccoc1 | 128.127 | 31.6618 | 1.30222 | 3 | 1 |
34,941 | 2.93526 | 1.53035 | 1.23287 | 4.6678 | 73.3 | -0.2484 | 0.027 | 0.2754 | 1,023.6646 | 0.123907 | -400.696533 | -400.688987 | -400.688043 | -400.728667 | 29.11 | N#CC1C2OC3(CC3)C12 | N#CC1C2OC3(CC3)C12 | true | CCC1C2CC3(CC3)C12 | C1C2OC3(CC3)C12 | 121.139 | 29.431 | 0.68738 | 2 | 0 |
80,286 | 2.55378 | 1.67315 | 1.36219 | 5.4368 | 60.95 | -0.2731 | 0.0389 | 0.312 | 973.7349 | 0.111461 | -494.923335 | -494.915399 | -494.914455 | -494.955722 | 29.455 | CC12OC(=O)OC1C2O | CC12OC(=O)OC1C2O | true | CC1CC2C(C)C2(C)C1 | O=C1OC2CC2O1 | 130.099 | 25.7658 | -0.345 | 4 | 1 |
10,277 | 2.4398 | 1.86636 | 1.12834 | 3.0178 | 67 | -0.2518 | -0.0327 | 0.2191 | 1,034.5803 | 0.127205 | -383.723284 | -383.714219 | -383.713274 | -383.757452 | 32.217 | CC(=O)C(CO)C#C | C#CC(CO)C(C)=O | false | CCC(CC)C(C)C | 112.128 | 30.0898 | -0.1829 | 2 | 1 | |
67,667 | 2.23239 | 2.16182 | 1.65623 | 0.5108 | 86.36 | -0.1895 | -0.0146 | 0.1749 | 937.4703 | 0.160417 | -348.697649 | -348.690343 | -348.689399 | -348.728764 | 30.154 | CC12C3CC=C1C=CC23 | CC12C3=CCC1C2C=C3 | false | CC12C3CCC1C2CC3 | C1=CC2C3CC=C1C23 | 118.179 | 36.927 | 2.1386 | 0 | 0 |
20,112 | 3.99979 | 1.4425 | 1.25085 | 2.1136 | 66.31 | -0.2493 | -0.028 | 0.2213 | 996.6044 | 0.129784 | -383.720281 | -383.712621 | -383.711677 | -383.752975 | 27.658 | O=C(C1CC1)C1CO1 | O=C(C1CC1)C1CO1 | true | CC(C1CC1)C1CC1 | O=C(C1CC1)C1CO1 | 112.128 | 27.471 | 0.3643 | 2 | 0 |
122,930 | 5.39753 | 0.51174 | 0.48117 | 3.8108 | 77.06 | -0.2538 | -0.027 | 0.2268 | 2,225.2808 | 0.178126 | -461.356245 | -461.344891 | -461.343947 | -461.394661 | 38.206 | CC(OCCCO)C=O | CC(C=O)OCCCO | false | CCCCCC(C)CC | 132.159 | 33.1808 | -0.0272 | 3 | 1 | |
1,889 | 4.95486 | 1.79185 | 1.44223 | 0.1533 | 74.22 | -0.299 | 0.0815 | 0.3805 | 929.9492 | 0.196059 | -275.0143 | -275.006377 | -275.005433 | -275.046602 | 29.889 | CC1CCC(C)C1 | CC1CCC(C)C1 | true | CC1CCC(C)C1 | C1CCCC1 | 98.189 | 32.179 | 2.4425 | 0 | 0 |
78,909 | 3.36175 | 1.77113 | 1.56933 | 1.9365 | 75.94 | -0.2355 | 0.0847 | 0.3202 | 918.7558 | 0.162459 | -385.867016 | -385.860626 | -385.859682 | -385.897456 | 27.42 | CC1C2C3C2C2OC3C12 | CC1C2C3OC2C2C1C32 | false | CC1C2C3CC2C2C1C32 | C1C2C3OC2C2C1C32 | 122.167 | 31.785 | 0.8955 | 1 | 0 |
80,511 | 2.18602 | 1.48734 | 1.25772 | 4.1073 | 78.14 | -0.2416 | 0.008 | 0.2496 | 1,102.1481 | 0.148063 | -398.084706 | -398.075919 | -398.074975 | -398.117848 | 33.102 | CN1C2CC(N)C12C#N | CN1C2CC(N)C21C#N | false | CCC12C(C)CC1C2C | C1CC2NC12 | 123.159 | 32.4874 | -0.70622 | 3 | 1 |
35,056 | 2.4342 | 1.58184 | 1.49862 | 0.536 | 77.65 | -0.2235 | 0.0308 | 0.2543 | 1,000.6735 | 0.148432 | -401.878806 | -401.870914 | -401.86997 | -401.911118 | 30.74 | C#CC1C2COCCN12 | C#CC1C2COCCN12 | true | CCC1C2CCCCC12 | C1CN2CC2CO1 | 123.155 | 33.934 | -0.2974 | 2 | 0 |
26,656 | 2.18191 | 1.59657 | 0.93955 | 1.3625 | 85.28 | -0.1777 | 0.0384 | 0.2161 | 1,281.8443 | 0.16926 | -403.196811 | -403.186419 | -403.185475 | -403.231973 | 37.112 | CC1=C(C)C(N)=C(C)O1 | Cc1oc(C)c(N)c1C | false | CC1CC(C)C(C)C1C | c1ccoc1 | 125.171 | 37.3314 | 1.78706 | 2 | 1 |
133,185 | 3.09374 | 1.47017 | 1.00274 | 2.9536 | 66.23 | -0.2605 | -0.0992 | 0.1613 | 1,076.4598 | 0.087211 | -494.004046 | -493.996293 | -493.995348 | -494.037216 | 28.04 | CC1=NC(=N)ON=C1F | Cc1nc(=N)onc1F | false | CC1CCC(C)C(C)C1 | N=c1nccno1 | 129.094 | 24.8477 | -0.00341 | 4 | 1 |
34,106 | 3.48138 | 1.54478 | 1.3247 | 4.8167 | 71.7 | -0.2258 | 0.0145 | 0.2403 | 958.3704 | 0.127643 | -396.884713 | -396.877936 | -396.876991 | -396.915766 | 27.231 | N#CC12CNC3C(N1)C23 | N#CC12CNC3C(N1)C32 | false | CCC12CCC3C(C1)C32 | C1NC2C3NC1C23 | 121.143 | 30.5484 | -1.17782 | 3 | 2 |
28,307 | 5.01617 | 1.23976 | 1.00167 | 1.6869 | 86.01 | -0.1652 | -0.0065 | 0.1588 | 1,149.8176 | 0.139011 | -380.909631 | -380.902151 | -380.901207 | -380.941303 | 29.623 | NC1=CN2CC=CC2=C1 | Nc1cc2n(c1)CC=C2 | false | CC1CC2CCCC2C1 | C1=Cc2cccn2C1 | 120.155 | 37.8784 | 1.0971 | 2 | 1 |
58,956 | 2.55707 | 1.3759 | 1.11861 | 1.7459 | 78.35 | -0.2397 | 0.066 | 0.3057 | 1,195.566 | 0.180889 | -424.188934 | -424.179393 | -424.178449 | -424.223086 | 35.951 | CC(O)C12OCC1C2C | CC(O)C12OCC1C2C | true | CC(C)C12CCC1C2C | C1OC2CC12 | 128.171 | 33.0178 | 0.4021 | 2 | 1 |
43,421 | 2.31033 | 1.69142 | 1.10849 | 4.1747 | 78.67 | -0.2401 | -0.0565 | 0.1836 | 1,097.1849 | 0.136203 | -421.827292 | -421.819225 | -421.818281 | -421.861502 | 29.774 | O=C1C=CCOCC=C1 | O=C1C=CCOCC=C1 | true | CC1CCCCCCC1 | O=C1C=CCOCC=C1 | 124.139 | 34.106 | 0.6981 | 2 | 0 |
114,084 | 3.51302 | 1.16855 | 1.0625 | 2.498 | 78.98 | -0.2365 | 0.0877 | 0.3242 | 1,240.7002 | 0.18202 | -424.202615 | -424.193914 | -424.19297 | -424.23573 | 33.648 | COC1CC2(C)CC1O2 | COC1CC2(C)CC1O2 | true | CCC1CC2(C)CC1C2 | C1CC2CC1O2 | 128.171 | 33.309 | 0.9527 | 2 | 0 |
81,937 | 2.12441 | 1.83265 | 1.1181 | 2.4796 | 81.42 | -0.2228 | 0.0158 | 0.2386 | 1,137.9804 | 0.171099 | -403.140502 | -403.131574 | -403.13063 | -403.173735 | 34.229 | CC1=C(C)C(O)C2NC12 | CC1=C(C)C2NC2C1O | false | CC1C(C)C2CC2C1C | C1=CC2NC2C1 | 125.171 | 35.0925 | 0.0377 | 2 | 2 |
81,505 | 3.52927 | 1.2708 | 1.05163 | 2.1116 | 82.84 | -0.2436 | 0.0436 | 0.2872 | 1,186.997 | 0.156286 | -385.785298 | -385.776332 | -385.775388 | -385.818283 | 34.816 | CC1C2OC1C2(C)C#C | C#CC1(C)C2OC1C2C | false | CCC1(C)C2CC1C2C | C1C2CC1O2 | 122.167 | 34.765 | 1.043 | 1 | 0 |
47,322 | 2.83298 | 1.37783 | 1.04512 | 4.4931 | 66.05 | -0.2474 | -0.0444 | 0.203 | 1,114.3403 | 0.12475 | -475.049043 | -475.040938 | -475.039994 | -475.083014 | 29.517 | O=C1CNCC(=O)OC1 | O=C1CNCC(=O)OC1 | true | CC1CCCC(C)CC1 | O=C1CNCC(=O)OC1 | 129.115 | 28.8357 | -1.2981 | 4 | 1 |
34,730 | 3.60095 | 1.4848 | 1.45159 | 4.7981 | 74.37 | -0.2615 | 0.0254 | 0.2869 | 948.6582 | 0.139982 | -380.881516 | -380.875045 | -380.874101 | -380.912304 | 26.443 | N#CC1C2CC3C(C2)N13 | N#CC1C2CC3C(C2)N13 | true | CCC1C2CC3C(C2)C13 | C1C2CC3C1N3C2 | 120.155 | 31.54 | 0.35498 | 2 | 0 |
126,065 | 3.90133 | 1.16483 | 1.03061 | 3.5425 | 73 | -0.2529 | -0.0241 | 0.2288 | 1,165.9084 | 0.124184 | -437.860392 | -437.852578 | -437.851634 | -437.893493 | 28.638 | CC1OC1C1=CC=NO1 | CC1OC1c1ccno1 | false | CC1CC1C1CCCC1 | c1cc(C2CO2)on1 | 125.127 | 29.791 | 1.1344 | 3 | 0 |
47,062 | 3.18858 | 1.53784 | 1.2784 | 4.5467 | 64.38 | -0.2601 | 0.0399 | 0.3 | 982.5065 | 0.126973 | -475.046743 | -475.039624 | -475.03868 | -475.07881 | 26.966 | O=C1NC2COC2CO1 | O=C1NC2COC2CO1 | true | CC1CCC2CCC2C1 | O=C1NC2COC2CO1 | 129.115 | 28.0117 | -0.5064 | 3 | 1 |
87,785 | 4.06792 | 1.01266 | 0.95176 | 1.4705 | 84.28 | -0.2115 | 0.0784 | 0.29 | 1,348.3459 | 0.180873 | -387.045555 | -387.036674 | -387.035729 | -387.079191 | 34.619 | CC1CC11CC2(CC2)O1 | CC1CC12CC1(CC1)O2 | false | CC1CC12CC1(CC1)C2 | C1CC12CC1(CC1)O2 | 124.183 | 34.179 | 1.7179 | 1 | 0 |
10,015 | 4.25495 | 1.22955 | 0.9643 | 2.1855 | 59.59 | -0.2622 | -0.0996 | 0.1626 | 1,115.8027 | 0.091693 | -435.755724 | -435.747021 | -435.746077 | -435.790337 | 28.097 | CN=C(OC=O)C=O | CN=C(C=O)OC=O | false | CCCC(CC)CC | 115.088 | 26.572 | -0.6134 | 4 | 0 | |
12,859 | 3.03471 | 2.28302 | 1.80806 | 2.2585 | 66.63 | -0.2431 | 0.0823 | 0.3255 | 816.1369 | 0.154821 | -384.932695 | -384.925565 | -384.924621 | -384.963743 | 27.613 | CC12COCC1CO2 | CC12COCC1CO2 | true | CC12CCCC1CC2 | C1OCC2OCC12 | 114.144 | 28.666 | 0.4217 | 2 | 0 |
12,023 | 4.42132 | 1.44287 | 1.2759 | 1.937 | 68.62 | -0.2606 | 0.0773 | 0.338 | 1,011.4188 | 0.151472 | -384.904555 | -384.896126 | -384.895182 | -384.93725 | 31.023 | CC1(C)OC1C1CO1 | CC1(C)OC1C1CO1 | true | CC1(C)CC1C1CC1 | C1OC1C1CO1 | 114.144 | 28.692 | 0.5626 | 2 | 0 |
99,485 | 2.51472 | 1.06267 | 0.77715 | 2.9176 | 73.27 | -0.2827 | -0.0491 | 0.2336 | 1,445.1172 | 0.144768 | -439.115797 | -439.105604 | -439.10466 | -439.152438 | 35.386 | CCC(C#N)C(=O)CO | CCC(C#N)C(=O)CO | true | CCC(C)C(CC)CC | 127.143 | 31.4868 | 0.09758 | 3 | 1 | |
11,608 | 4.55581 | 1.2606 | 1.06654 | 6.9539 | 64.85 | -0.2398 | 0.0367 | 0.2766 | 1,089.2769 | 0.143054 | -401.014924 | -401.007127 | -401.006183 | -401.047738 | 28.481 | [O-]C(=O)CCC1C[NH2+]1 | O=C([O-])CCC1C[NH2+]1 | false | CC(C)CCC1CC1 | C1C[NH2+]1 | 115.132 | 24.8214 | -2.5379 | 2 | 1 |
105,143 | 2.46152 | 1.19569 | 0.9616 | 1.29 | 83.33 | -0.2451 | 0.0169 | 0.262 | 1,257.4277 | 0.13266 | -384.603021 | -384.593408 | -384.592464 | -384.63738 | 35.795 | OCC1(CC1C#C)C#C | C#CC1CC1(C#C)CO | false | CCC1CC1(CC)CC | C1CC1 | 120.151 | 35.2918 | 0.2514 | 1 | 1 |
126,773 | 2.60734 | 1.36369 | 0.95177 | 3.7122 | 72.03 | -0.1997 | 0.0411 | 0.2408 | 1,228.6765 | 0.137464 | -451.378008 | -451.369099 | -451.368155 | -451.412071 | 32.515 | CCN1N=C(N)NC1=O | CCn1nc(N)[nH]c1=O | false | CCC1CC(C)CC1C | O=c1[nH]cn[nH]1 | 128.135 | 32.9341 | -0.8265 | 4 | 2 |
5,411 | 5.1463 | 1.58507 | 1.22104 | 1.8841 | 65.9 | -0.2425 | -0.0454 | 0.1971 | 927.8068 | 0.109097 | -378.759993 | -378.753047 | -378.752103 | -378.791808 | 24.897 | OCC1=CN=CC=N1 | OCc1cnccn1 | false | CCC1CCCCC1 | c1cnccn1 | 110.116 | 27.9548 | -0.0311 | 3 | 1 |
95,506 | 2.06179 | 1.46661 | 0.91508 | 2.7796 | 79.92 | -0.2421 | 0.0137 | 0.2558 | 1,287.4873 | 0.183053 | -424.230207 | -424.221174 | -424.22023 | -424.263652 | 35.275 | OC1CCC=CC(O)C1 | OC1C=CCCC(O)C1 | false | CC1CCCCC(C)C1 | C1=CCCCCC1 | 128.171 | 35.0046 | 0.4483 | 2 | 2 |
34,752 | 2.96506 | 1.71776 | 1.52871 | 5.2285 | 70.91 | -0.2454 | 0.0109 | 0.2563 | 904.5471 | 0.127733 | -396.883215 | -396.876513 | -396.875569 | -396.914268 | 26.636 | N#CC1C2NCC3C2N13 | N#CC1C2NCC3C2N13 | true | CCC1C2CCC3C1C23 | C1NC2CN3C1C23 | 121.143 | 30.6067 | -1.08322 | 3 | 1 |
107,592 | 2.68565 | 1.5671 | 1.13417 | 1.2603 | 72.13 | -0.2148 | -0.024 | 0.1908 | 1,094.1995 | 0.147438 | -439.07241 | -439.06392 | -439.062976 | -439.105548 | 31.769 | CNC12CC1OCC2=O | CNC12CC1OCC2=O | true | CCC12CC1CCC2C | O=C1COC2CC12 | 127.143 | 31.1547 | -0.6838 | 3 | 1 |
87,858 | 3.1368 | 1.29946 | 1.18762 | 1.2753 | 81.65 | -0.2293 | 0.0763 | 0.3056 | 1,148.4553 | 0.184395 | -383.231409 | -383.22327 | -383.222326 | -383.263884 | 32.442 | CC1NC11CC2CN2C1 | CC1NC12CC1CN1C2 | false | CC1CC12CC1CC1C2 | C1C2CC3(CN3)CN12 | 124.187 | 35.3067 | -0.1952 | 2 | 1 |
38,964 | 2.83418 | 1.8101 | 1.4995 | 2.2825 | 73.18 | -0.2395 | 0.0801 | 0.3196 | 944.1278 | 0.162484 | -423.027941 | -423.02101 | -423.020065 | -423.05946 | 27.923 | C1CC2C3OC3CC2O1 | C1CC2C(CC3OC32)O1 | false | C1CC2CC3CC3C2C1 | C1CC2C(CC3OC32)O1 | 126.155 | 31.125 | 0.5626 | 2 | 0 |
18,266 | 4.34544 | 1.5711 | 1.30604 | 2.696 | 67.43 | -0.2479 | 0.0811 | 0.3291 | 972.0853 | 0.154314 | -384.92135 | -384.913846 | -384.912902 | -384.953269 | 28.139 | COC1CCC2OC12 | COC1CCC2OC12 | true | CCC1CCC2CC12 | C1CC2OC2C1 | 114.144 | 28.692 | 0.5626 | 2 | 0 |
119,329 | 5.33219 | 1.02731 | 0.9944 | 1.2475 | 75.27 | -0.2134 | 0.0613 | 0.2746 | 1,244.4914 | 0.146449 | -401.805068 | -401.79701 | -401.796066 | -401.83851 | 29.83 | COCC12C3C4C(C13)N24 | COCC12C3C4C(C31)N42 | false | CCCC12C3C4C3C1C42 | C12C3C1N1C2C31 | 123.155 | 31.002 | -0.3024 | 2 | 0 |
85,665 | 2.45172 | 1.25081 | 1.08575 | 1.547 | 84.92 | -0.2506 | 0.0503 | 0.3009 | 1,234.2402 | 0.179373 | -387.052847 | -387.042659 | -387.041715 | -387.087201 | 38.74 | CC1(C)C(O)CC1C#C | C#CC1CC(O)C1(C)C | false | CCC1CC(C)C1(C)C | C1CCC1 | 124.183 | 36.7278 | 1.0266 | 1 | 1 |
76,842 | 2.37056 | 1.68337 | 1.36092 | 4.1923 | 71.29 | -0.2403 | 0.0267 | 0.2669 | 1,011.717 | 0.147799 | -439.089122 | -439.080651 | -439.079706 | -439.12223 | 31.992 | CC1C(O)C2NC(=O)C12 | CC1C(O)C2NC(=O)C12 | true | CC1CC2C(C)C(C)C12 | O=C1NC2CCC12 | 127.143 | 30.5915 | -0.8884 | 2 | 2 |
74,664 | 3.64384 | 1.52491 | 1.46227 | 2.0782 | 68.01 | -0.246 | 0.0244 | 0.2703 | 945.2045 | 0.124935 | -437.861528 | -437.854547 | -437.853603 | -437.892937 | 27.154 | CC1=NC2C3OC3C2O1 | CC1=NC2C(O1)C1OC21 | false | CC1CC2C(C1)C1CC21 | C1=NC2C(O1)C1OC21 | 125.127 | 30.431 | -0.0468 | 3 | 0 |
16,030 | 3.30613 | 1.74137 | 1.41466 | 4.4661 | 74.04 | -0.2652 | 0.0197 | 0.2849 | 932.3373 | 0.143228 | -326.721329 | -326.713825 | -326.712881 | -326.752883 | 28.493 | CC1C2CCC12C#N | CC1C2CCC12C#N | true | CCC12CCC1C2C | C1CC2CC12 | 107.156 | 29.934 | 1.55608 | 1 | 0 |
28,428 | 2.98634 | 1.29762 | 0.91573 | 1.443 | 92.74 | -0.1908 | 0.0133 | 0.2041 | 1,302.6665 | 0.171826 | -366.095588 | -366.086386 | -366.085442 | -366.129709 | 35.006 | CC1=CC=C(N)C(C)=C1 | Cc1ccc(N)c(C)c1 | false | CC1CCC(C)C(C)C1 | c1ccccc1 | 121.183 | 40.3284 | 1.88564 | 1 | 1 |
17,292 | 3.126 | 2.47899 | 1.8878 | 3.069 | 67.13 | -0.2286 | 0.0635 | 0.2921 | 774.7343 | 0.142823 | -363.780866 | -363.774173 | -363.773229 | -363.811251 | 26.831 | CC12COC1C1NC21 | CC12COC1C1NC12 | false | CC12CCC1C1CC12 | C1OC2C1C1NC12 | 111.144 | 28.5587 | -0.2545 | 2 | 1 |
73,156 | 2.55298 | 1.56983 | 1.35062 | 1.2891 | 82.12 | -0.2353 | 0.0808 | 0.3161 | 1,072.6659 | 0.182812 | -387.052826 | -387.044547 | -387.043603 | -387.085479 | 33.459 | OC12CCC1CC21CC1 | OC12CCC1CC21CC1 | true | CC12CCC1CC21CC1 | C1CC2C1CC21CC1 | 124.183 | 33.9578 | 1.3114 | 1 | 1 |
110,217 | 2.11042 | 1.28647 | 1.17316 | 1.6449 | 86.62 | -0.2228 | 0.0832 | 0.306 | 1,285.1503 | 0.203763 | -388.266898 | -388.256734 | -388.255789 | -388.301695 | 37.888 | CCC1C2(C)COC12C | CCC1C2(C)COC12C | true | CCC1C2(C)CCC12C | C1OC2CC12 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
7,384 | 4.02707 | 1.17227 | 0.99189 | 4.6286 | 60.5 | -0.246 | 0.0236 | 0.2696 | 1,152.4262 | 0.142687 | -438.165719 | -438.157151 | -438.156207 | -438.199233 | 31.076 | [NH3+]C(CCO)C([O-])=O | [NH3+]C(CCO)C(=O)[O-] | false | CCCC(C)C(C)C | 119.12 | 23.3859 | -3.2708 | 3 | 2 | |
5,176 | 5.84303 | 1.57973 | 1.24353 | 0.8095 | 63.24 | -0.2113 | -0.0119 | 0.1994 | 894.0098 | 0.098712 | -394.851444 | -394.845 | -394.844055 | -394.882226 | 23.909 | O=CNC1=NC=CN1 | O=CNc1ncc[nH]1 | false | CCCC1CCCC1 | c1c[nH]cn1 | 111.104 | 28.2744 | -0.022 | 2 | 2 |
68,021 | 2.58808 | 1.73098 | 1.31328 | 1.818 | 81.45 | -0.2486 | 0.0849 | 0.3335 | 1,062.2423 | 0.182508 | -387.057335 | -387.049293 | -387.048348 | -387.089093 | 33.2 | CC12CC(C)(C1)C1OC21 | CC12CC(C)(C1)C1OC12 | false | CC12CC(C)(C1)C1CC12 | C1C2CC1C1OC21 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
22,606 | 2.92607 | 1.22683 | 1.04744 | 2.2341 | 80.71 | -0.2259 | 0.0099 | 0.2358 | 1,215.742 | 0.157594 | -419.125577 | -419.116342 | -419.115398 | -419.159143 | 34.923 | CC1C(=NO)C2NC12C | CC1C(=NO)C2NC12C | true | CCC1C(C)C2(C)CC12 | N=C1CC2NC12 | 126.159 | 33.7142 | 0.1968 | 3 | 2 |
114,752 | 2.27077 | 1.66052 | 1.22886 | 0.5195 | 77.87 | -0.2379 | 0.0844 | 0.3224 | 1,121.6682 | 0.182657 | -424.215228 | -424.206428 | -424.205484 | -424.248466 | 33.706 | COC1OC2CC2C1C | COC1OC2CC2C1C | true | CCC1CC2CC2C1C | C1CC2CC2O1 | 128.171 | 32.941 | 1.0137 | 2 | 0 |
16,585 | 3.31638 | 1.80268 | 1.49947 | 2.7988 | 65.34 | -0.2407 | -0.0171 | 0.2236 | 888.858 | 0.129496 | -383.723152 | -383.715394 | -383.71445 | -383.755209 | 28.818 | CC1C2C1C(=O)C2O | CC1C2C(=O)C(O)C12 | false | CC1C(C)C2C(C)C12 | O=C1CC2CC12 | 112.128 | 27.1578 | -0.1879 | 2 | 1 |
125,715 | 2.99597 | 1.46788 | 0.99735 | 4.7099 | 77.44 | -0.2479 | -0.0853 | 0.1627 | 1,153.082 | 0.122986 | -434.056516 | -434.048059 | -434.047115 | -434.090499 | 31.046 | CC1=NOC(=N)N=C1C | Cc1noc(=N)nc1C | false | CC1CCC(C)C(C)C1 | N=c1nccno1 | 125.131 | 29.6267 | 0.16591 | 4 | 1 |
106,340 | 4.97206 | 0.91682 | 0.88909 | 1.9632 | 84.62 | -0.2537 | 0.0459 | 0.2996 | 1,347.2161 | 0.158244 | -385.804334 | -385.795545 | -385.794601 | -385.837716 | 33.879 | OCC12CC(C1)(C2)C#C | C#CC12CC(CO)(C1)C2 | false | CCC12CC(CC)(C1)C2 | C1C2CC1C2 | 122.167 | 34.6358 | 0.7822 | 1 | 1 |
111,343 | 2.47101 | 1.55034 | 1.12612 | 1.5285 | 68.84 | -0.2475 | 0.0669 | 0.3144 | 1,105.8679 | 0.133596 | -458.872528 | -458.864215 | -458.863271 | -458.905878 | 30.459 | COC1C2OC2C11CO1 | COC1C2OC2C12CO2 | false | CCC1C2CC2C12CC2 | C1OC12CC1OC12 | 128.127 | 28.141 | -0.4486 | 3 | 0 |
66,821 | 2.81515 | 2.21181 | 1.84512 | 3.8567 | 71.24 | -0.2075 | -0.0544 | 0.1531 | 815.5159 | 0.123813 | -400.620122 | -400.613603 | -400.612659 | -400.650468 | 27.303 | CC12C3C4N=C1OC2C34 | CC12C3=NC4C(C1O3)C42 | false | CC12C3CC4C(C1C3)C42 | N1=C2OC3C2C2C1C32 | 121.139 | 31.183 | 0.4318 | 2 | 0 |
44,136 | 3.25006 | 1.35522 | 1.20499 | 3.6724 | 73.54 | -0.2418 | 0.01 | 0.2517 | 1,068.794 | 0.13719 | -417.938553 | -417.931057 | -417.930113 | -417.970939 | 28.949 | N=C1OC2C(C3CN3)C12 | N=C1OC2C1C2C1CN1 | false | CC1CC2C1C2C1CC1 | N=C1OC2C1C2C1CN1 | 124.143 | 31.3704 | -0.41973 | 3 | 2 |
24,552 | 4.11443 | 1.80386 | 1.25405 | 2.2523 | 69.45 | -0.269 | -0.0967 | 0.1722 | 880.4525 | 0.08202 | -431.71401 | -431.708418 | -431.707474 | -431.743988 | 21.73 | O1C=NC=C2N=CN=C12 | c1nc2cncoc-2n1 | false | C1CCC2CCCC2C1 | c1nc2cncoc-2n1 | 121.099 | 28.715 | 0.5694 | 4 | 0 |
6,816 | 3.0014 | 1.74634 | 1.4534 | 5.4837 | 68.92 | -0.2475 | 0.017 | 0.2645 | 925.8132 | 0.142713 | -360.028268 | -360.020034 | -360.01909 | -360.060499 | 30.879 | CC1(N)CNC1C#N | CC1(N)CNC1C#N | true | CCC1CCC1(C)C | C1CNC1 | 111.148 | 29.9961 | -0.80082 | 3 | 2 |
60,394 | 3.419 | 0.79129 | 0.71132 | 2.4579 | 82.92 | -0.2366 | 0.0757 | 0.3123 | 1,691.177 | 0.202857 | -425.402418 | -425.391674 | -425.39073 | -425.439147 | 39.207 | CC(C)COC1CC1O | CC(C)COC1CC1O | true | CC(C)CCC1CC1C | C1CC1 | 130.187 | 35.2018 | 0.7922 | 2 | 1 |
116,925 | 4.4354 | 0.58559 | 0.56922 | 1.5127 | 88.42 | -0.2254 | 0.0261 | 0.2515 | 2,034.616 | 0.168325 | -403.069016 | -403.058555 | -403.057611 | -403.106683 | 36.008 | COCC#CC1CN1C | COCC#CC1CN1C | true | CCCCCC1CC1C | C1CN1 | 125.171 | 36.07 | -0.0498 | 2 | 0 |
1,019 | 9.38813 | 1.91752 | 1.5923 | 0.4381 | 60.39 | -0.2252 | -0.0079 | 0.2173 | 710.3239 | 0.078918 | -306.112153 | -306.106413 | -306.105469 | -306.141522 | 21.562 | C#CC1=COC=C1 | C#Cc1ccoc1 | false | CCC1CCCC1 | c1ccoc1 | 92.097 | 26.643 | 1.2609 | 1 | 0 |
62,229 | 3.8158 | 0.65428 | 0.60442 | 3.5414 | 78.06 | -0.2627 | 0.0175 | 0.2802 | 1,803.8607 | 0.15851 | -419.253918 | -419.243624 | -419.24268 | -419.291232 | 35.309 | CC(CCNC=O)C#N | CC(C#N)CCNC=O | false | CCCCCC(C)CC | 126.159 | 33.4607 | 0.28218 | 2 | 1 | |
60,911 | 3.047 | 0.98323 | 0.89569 | 1.9061 | 79.46 | -0.2318 | -0.0319 | 0.1999 | 1,366.7228 | 0.157575 | -423.036193 | -423.026779 | -423.025835 | -423.071865 | 32.913 | CC(C=O)C1=CCOC1 | CC(C=O)C1=CCOC1 | true | CCC(C)C1CCCC1 | C1=CCOC1 | 126.155 | 34.13 | 0.778 | 2 | 0 |
15,865 | 2.56241 | 2.08445 | 1.35133 | 3.619 | 68.04 | -0.2763 | 0.0223 | 0.2986 | 937.8222 | 0.142086 | -363.871888 | -363.863753 | -363.862808 | -363.904289 | 30.183 | CC1CC(O)C1C#N | CC1CC(O)C1C#N | true | CCC1C(C)CC1C | C1CCC1 | 111.144 | 28.8908 | 0.52688 | 2 | 1 |
28,044 | 4.01503 | 0.9461 | 0.86715 | 3.6027 | 72.94 | -0.203 | 0.0083 | 0.2114 | 1,306.3078 | 0.1131 | -416.837759 | -416.829418 | -416.828474 | -416.871683 | 30.313 | OC1=CN(CC#N)C=C1 | N#CCn1ccc(O)c1 | false | CCCC1CCC(C)C1 | c1cc[nH]c1 | 122.127 | 31.7098 | 0.71728 | 3 | 1 |
85,112 | 2.05837 | 1.62385 | 1.24525 | 3.4951 | 62.83 | -0.2907 | -0.041 | 0.2496 | 1,042.8201 | 0.098811 | -473.849613 | -473.840824 | -473.83988 | -473.883255 | 30.933 | CC1OC(=O)C1(O)C#N | CC1OC(=O)C1(O)C#N | true | CCC1(C)C(C)CC1C | O=C1CCO1 | 127.099 | 26.1168 | -0.81362 | 4 | 1 |
56,673 | 2.48906 | 1.27213 | 1.13127 | 2.6205 | 74.9 | -0.2554 | 0.0265 | 0.282 | 1,172.4155 | 0.158826 | -419.194841 | -419.185383 | -419.184439 | -419.22912 | 34.625 | CC(C#N)C1(N)COC1 | CC(C#N)C1(N)COC1 | true | CCC(C)C1(C)CCC1 | C1COC1 | 126.159 | 32.5144 | -0.12622 | 3 | 1 |
98,055 | 3.34999 | 0.96066 | 0.84494 | 1.5699 | 70.3 | -0.2384 | -0.0958 | 0.1426 | 1,422.7631 | 0.130597 | -459.006126 | -458.995478 | -458.994534 | -459.043664 | 35.284 | CCC(=O)C(=O)C(C)=O | CCC(=O)C(=O)C(C)=O | true | CCC(C)C(C)C(C)C | 128.127 | 30.986 | 0.1236 | 3 | 0 | |
52,817 | 2.97449 | 1.08287 | 0.92154 | 1.3762 | 77.52 | -0.2385 | 0.0368 | 0.2753 | 1,320.9793 | 0.133031 | -421.753429 | -421.744165 | -421.743221 | -421.789073 | 33.252 | CC#CC1(O)CC2OC12 | CC#CC1(O)CC2OC21 | false | CCCC1(C)CC2CC21 | C1CC2OC12 | 124.139 | 31.6778 | -0.0881 | 2 | 1 |
11,678 | 3.35314 | 1.64903 | 1.38806 | 1.8663 | 67.78 | -0.2477 | 0.0649 | 0.3125 | 945.6611 | 0.153752 | -384.879218 | -384.871329 | -384.870385 | -384.911403 | 30.104 | OCC12CC(C1)C2O | OCC12CC(C1)C2O | true | CCC12CC(C1)C2C | C1C2CC1C2 | 114.144 | 28.2496 | -0.2504 | 2 | 2 |
46,461 | 3.96299 | 1.24912 | 1.12359 | 4.7453 | 68.59 | -0.2718 | -0.0047 | 0.2671 | 1,059.4524 | 0.100635 | -436.66149 | -436.65404 | -436.653095 | -436.693524 | 28.1 | O=C1OCC2(CN12)C#C | C#CC12COC(=O)N1C2 | false | CCC12CCC(C)C1C2 | O=C1OCC2CN12 | 123.111 | 29.618 | -0.1758 | 2 | 0 |
13,262 | 5.82645 | 0.85511 | 0.77906 | 0.1819 | 84.1 | -0.2389 | 0.062 | 0.3009 | 1,511.8672 | 0.176301 | -311.841017 | -311.831754 | -311.830809 | -311.876964 | 32.475 | CC#CCC1CCC1 | CC#CCC1CCC1 | true | CCCCC1CCC1 | C1CCC1 | 108.184 | 35.408 | 2.1999 | 0 | 0 |
18,898 | 3.13646 | 2.59445 | 1.80334 | 2.0154 | 71.04 | -0.2046 | 0.074 | 0.2786 | 793.6355 | 0.141135 | -326.614951 | -326.607787 | -326.606842 | -326.645781 | 27.971 | CC12C3C1N1C3C21C | CC12C3C1N1C3C12C | false | CC12C3C1C1C3C12C | C12C3C1N1C2C31 | 107.156 | 29.417 | 0.4612 | 1 | 0 |
26,196 | 3.73083 | 1.07029 | 0.8565 | 2.4874 | 75.77 | -0.1817 | 0.0338 | 0.2155 | 1,331.4191 | 0.148661 | -435.307098 | -435.297954 | -435.297009 | -435.340991 | 34.315 | CC(O)C1=NC(N)=CN1 | CC(O)c1nc(N)c[nH]1 | false | CC1CCC(C(C)C)C1 | c1c[nH]cn1 | 127.147 | 33.6339 | 0.0452 | 3 | 3 |
73,606 | 2.3194 | 1.66891 | 1.32353 | 5.1999 | 72.72 | -0.2603 | 0.0286 | 0.2889 | 1,018.2547 | 0.13767 | -418.004087 | -417.99606 | -417.995116 | -418.036484 | 30.543 | NC12COCC1C2C#N | N#CC1C2COCC12N | false | CCC1C2CCCC12C | C1OCC2CC12 | 124.143 | 30.3304 | -0.51632 | 3 | 1 |
132,201 | 1.90244 | 1.81713 | 0.9311 | 6.5343 | 68.86 | -0.2164 | -0.0053 | 0.2111 | 1,139.4724 | 0.101842 | -478.027095 | -478.019459 | -478.018514 | -478.059089 | 29.45 | NC1=CC(=O)C=C(F)N1 | Nc1cc(=O)cc(F)[nH]1 | false | CC1CC(C)CC(C)C1 | O=c1cc[nH]cc1 | 128.106 | 31.4331 | 0.0962 | 2 | 2 |
5,419 | 3.82655 | 2.01244 | 1.31884 | 3.0952 | 59.45 | -0.2263 | -0.0342 | 0.1921 | 835.5209 | 0.084808 | -414.700755 | -414.694285 | -414.693341 | -414.731575 | 23.693 | N=C1OC=CN1C=O | N=c1occn1C=O | false | CCC1CCCC1C | N=c1[nH]cco1 | 112.088 | 24.7012 | -0.40113 | 4 | 1 |
95,864 | 3.01596 | 1.17707 | 0.89113 | 4.8436 | 77.51 | -0.235 | 0.0158 | 0.2508 | 1,294.8148 | 0.160478 | -419.208374 | -419.199887 | -419.198943 | -419.24141 | 31.967 | CN1CCOC(C1)C#N | CN1CCOC(C#N)C1 | false | CCC1CCCC(C)C1 | C1COCCN1 | 126.159 | 32.85 | -0.15942 | 3 | 0 |
89,197 | 2.62067 | 1.42221 | 1.14637 | 4.1311 | 75.79 | -0.2357 | -0.0193 | 0.2164 | 1,133.6634 | 0.157407 | -423.017766 | -423.008895 | -423.007951 | -423.051424 | 33.754 | CC1CC2(O)C1CC2=O | CC1CC2(O)C(=O)CC12 | false | CC1CC2(C)C(C)CC12 | O=C1CC2CCC12 | 126.155 | 31.8448 | 0.3463 | 2 | 1 |
53,884 | 4.04543 | 0.82852 | 0.72631 | 1.1708 | 68.34 | -0.2435 | -0.041 | 0.2025 | 1,487.0512 | 0.123088 | -471.252271 | -471.242662 | -471.241718 | -471.288203 | 33.518 | NC(=O)C(=N)NCC=O | N=C(NCC=O)C(N)=O | false | CCCCC(C)C(C)C | 129.119 | 30.9878 | -1.76253 | 3 | 3 | |
26,697 | 2.30226 | 1.56855 | 0.94073 | 1.6502 | 67.9 | -0.1573 | 0.051 | 0.2083 | 1,178.6741 | 0.121754 | -475.042912 | -475.032753 | -475.031809 | -475.077623 | 35.825 | CC1=C(O)NC(O)=C1O | Cc1c(O)[nH]c(O)c1O | false | CC1CC(C)C(C)C1C | c1cc[nH]c1 | 129.115 | 30.5241 | 0.43992 | 3 | 4 |
1,558 | 6.76923 | 1.20655 | 1.09797 | 2.2077 | 62.06 | -0.2727 | -0.0365 | 0.2362 | 1,079.2887 | 0.146116 | -346.870614 | -346.862228 | -346.861283 | -346.903618 | 29.301 | CCCC(O)C=O | CCCC(O)C=O | true | CCCC(C)CC | 102.133 | 26.9788 | 0.3463 | 2 | 1 | |
110,301 | 2.18733 | 1.38522 | 1.25332 | 1.1012 | 86.23 | -0.2417 | 0.0772 | 0.3189 | 1,208.1857 | 0.204951 | -388.252368 | -388.242569 | -388.241625 | -388.286591 | 36.874 | COC1C2C(C)C2C1C | COC1C(C)C2C(C)C12 | false | CCC1C(C)C2C(C)C12 | C1CC2CC12 | 126.199 | 36.105 | 1.5332 | 1 | 0 |
40,879 | 3.46052 | 1.50168 | 1.33104 | 1.8627 | 78.49 | -0.23 | 0.0046 | 0.2345 | 1,008.1932 | 0.160872 | -385.827998 | -385.820864 | -385.81992 | -385.859703 | 28.793 | O1CC2(C1)C1C=CC2C1 | C1=CC2CC1C21COC1 | false | C1CC2(C1)C1CCC2C1 | C1=CC2CC1C21COC1 | 122.167 | 33.989 | 1.2089 | 1 | 0 |
16,775 | 3.85833 | 1.50712 | 1.40586 | 2.9178 | 70.17 | -0.2389 | 0.073 | 0.3119 | 963.3227 | 0.167633 | -365.044548 | -365.03691 | -365.035966 | -365.076493 | 29.381 | OCC1CC2NC2C1 | OCC1CC2NC2C1 | true | CCC1CC2CC2C1 | C1CC2NC2C1 | 113.16 | 30.5215 | -0.2709 | 2 | 2 |
117,134 | 3.86878 | 0.8538 | 0.75358 | 4.9478 | 75.73 | -0.254 | -0.0038 | 0.2502 | 1,534.986 | 0.158254 | -456.413184 | -456.402907 | -456.401963 | -456.449391 | 35.714 | CCNC(=O)N(C)C=O | CCNC(=O)N(C)C=O | true | CCCC(C)C(C)CC | 130.147 | 32.8997 | -0.1959 | 2 | 1 | |
59,428 | 3.17399 | 1.06839 | 0.92196 | 0.6697 | 79.3 | -0.2223 | 0.0696 | 0.2919 | 1,350.8613 | 0.180753 | -424.190306 | -424.180693 | -424.179748 | -424.225053 | 35.733 | CC(O)C1CC11CCO1 | CC(O)C1CC12CCO2 | false | CC(C)C1CC12CCC2 | C1CC2(CC2)O1 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
37,274 | 3.64686 | 1.97724 | 1.87855 | 1.7779 | 72.05 | -0.246 | 0.0739 | 0.3199 | 797.9068 | 0.139162 | -384.613985 | -384.608501 | -384.607556 | -384.64344 | 24.55 | O1C2C1C1C3C4C3C1C24 | O1C2C1C1C3C2C2C1C32 | false | C1C2C1C1C3C2C2C1C32 | O1C2C1C1C3C2C2C1C32 | 120.151 | 29.601 | 0.5054 | 1 | 0 |
97,828 | 3.93615 | 0.7 | 0.63545 | 3.4915 | 83.91 | -0.2344 | 0.0291 | 0.2635 | 1,791.4985 | 0.146816 | -401.947705 | -401.938022 | -401.937078 | -401.984228 | 33.623 | CCC#CC1CNC1=O | CCC#CC1CNC1=O | true | CCCCC1CCC1C | O=C1CCN1 | 123.155 | 34.5667 | 0.1458 | 1 | 1 |
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