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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
64,772 | 2.61338 | 1.19733 | 1.05752 | 4.0304 | 84.93 | -0.3105 | 0.0321 | 0.3426 | 1,260.3149 | 0.195305 | -367.255612 | -367.246307 | -367.245363 | -367.289729 | 35.282 | CC1(CC#N)CCCC1 | CC1(CC#N)CCCC1 | true | CCCC1(C)CCCC1 | C1CCCC1 | 123.199 | 36.805 | 2.48038 | 1 | 0 |
96,409 | 2.58266 | 1.4371 | 0.97978 | 3.6637 | 76.82 | -0.2403 | 0.0213 | 0.2616 | 1,194.0279 | 0.160876 | -419.208876 | -419.200471 | -419.199526 | -419.241755 | 31.822 | CN1CCOCC1C#N | CN1CCOCC1C#N | true | CCC1CCCCC1C | C1COCCN1 | 126.159 | 32.85 | -0.15942 | 3 | 0 |
85,834 | 2.02989 | 1.42973 | 1.30561 | 1.7063 | 84.09 | -0.2487 | 0.0323 | 0.281 | 1,175.6119 | 0.178956 | -387.053288 | -387.04309 | -387.042146 | -387.088015 | 38.299 | CC1OC(C)(C#C)C1C | C#CC1(C)OC(C)C1C | false | CCC1(C)CC(C)C1C | C1COC1 | 124.183 | 36.949 | 1.4331 | 1 | 0 |
11,308 | 4.86759 | 1.16253 | 1.00152 | 3.5326 | 68.69 | -0.248 | -0.0191 | 0.2289 | 1,144.161 | 0.153767 | -384.961468 | -384.953292 | -384.952348 | -384.995285 | 29.733 | OC1CCC(C1)C=O | O=CC1CCC(O)C1 | false | CCC1CCC(C)C1 | C1CCCC1 | 114.144 | 29.4118 | 0.3463 | 2 | 1 |
65,570 | 3.0331 | 1.02185 | 0.92818 | 3.1002 | 77.81 | -0.2541 | 0.0631 | 0.3172 | 1,352.9742 | 0.181332 | -424.191319 | -424.182135 | -424.181191 | -424.22569 | 34.808 | OC1(CC2CO2)CCC1 | OC1(CC2CO2)CCC1 | true | CC1(CC2CC2)CCC1 | C1CC(CC2CO2)C1 | 128.171 | 33.1578 | 0.6903 | 2 | 1 |
54,165 | 3.20546 | 1.10429 | 0.97444 | 3.7391 | 76.87 | -0.2479 | 0.0019 | 0.2498 | 1,238.1024 | 0.134121 | -417.988535 | -417.978898 | -417.977954 | -418.022863 | 35.434 | CC1(NC1C#C)C(N)=O | C#CC1NC1(C)C(N)=O | false | CCC1CC1(C)C(C)C | C1CN1 | 124.143 | 33.3561 | -1.1646 | 2 | 2 |
19,107 | 4.39563 | 2.14622 | 2.08403 | 0.0289 | 73.48 | -0.2358 | 0.0945 | 0.3303 | 753.0305 | 0.155566 | -310.597323 | -310.591243 | -310.590299 | -310.627082 | 25.601 | CC1C2C3C4C3C2C14 | CC1C2C3C1C1C2C31 | false | CC1C2C3C1C1C2C31 | C1C2C3C1C1C2C31 | 106.168 | 30.104 | 1.3741 | 0 | 0 |
49,262 | 3.01021 | 1.22507 | 0.88002 | 4.8018 | 70.73 | -0.2647 | -0.0735 | 0.1912 | 1,222.6502 | 0.111986 | -457.8178 | -457.809676 | -457.808732 | -457.852282 | 28.512 | O=CC1=CCOC(=O)C1 | O=CC1=CCOC(=O)C1 | true | CCC1CCCC(C)C1 | O=C1CC=CCO1 | 126.111 | 29.723 | 0.0586 | 3 | 0 |
127,389 | 3.95078 | 1.15124 | 1.0822 | 0.9301 | 71.21 | -0.2385 | -0.0341 | 0.2044 | 1,139.7568 | 0.125236 | -434.030544 | -434.022885 | -434.021941 | -434.063469 | 28.059 | CN1CC1C1=NOC=N1 | CN1CC1c1ncon1 | false | CC1CC1C1CCCC1 | c1nc(C2CN2)no1 | 125.131 | 29.669 | 0.0561 | 4 | 0 |
107,982 | 2.76767 | 1.40714 | 1.36978 | 3.0543 | 72.11 | -0.2528 | 0.0656 | 0.3184 | 1,036.6437 | 0.147207 | -438.982783 | -438.974681 | -438.973737 | -439.015265 | 31.608 | OCC12CC3N1CC23O | OCC12CC3N1CC32O | false | CCC12CC3C1CC32C | C1C2C3CN2C13 | 127.143 | 29.8776 | -1.4499 | 3 | 2 |
43,556 | 2.14616 | 1.63684 | 1.05136 | 2.3244 | 74.87 | -0.2693 | 0.0022 | 0.2715 | 1,109.1053 | 0.098321 | -399.466776 | -399.458285 | -399.457341 | -399.500251 | 31.243 | N=C1OC(C#C)C1C#C | C#CC1OC(=N)C1C#C | false | CCC1CC(C)C1CC | N=C1CCO1 | 119.123 | 33.7557 | 0.24507 | 2 | 1 |
38,367 | 1.93827 | 1.89051 | 1.20376 | 0.0548 | 90.76 | -0.2679 | 0.0734 | 0.3412 | 1,171.3752 | 0.233404 | -352.35746 | -352.349307 | -352.348363 | -352.389525 | 34.083 | C1C2CC1CCCCC2 | C1CCC2CC(CC1)C2 | false | C1CCC2CC(CC1)C2 | C1CCC2CC(CC1)C2 | 124.227 | 39.299 | 2.9767 | 0 | 0 |
50,697 | 3.04579 | 1.26411 | 0.99277 | 1.6232 | 75.68 | -0.2441 | -0.0231 | 0.221 | 1,191.6153 | 0.160105 | -423.021421 | -423.013343 | -423.012399 | -423.054679 | 30.715 | O=CC1CCOC2CC12 | O=CC1CCOC2CC12 | true | CCC1CCCC2CC12 | C1COC2CC2C1 | 126.155 | 32.018 | 0.6103 | 2 | 0 |
3,426 | 4.85181 | 3.12954 | 2.17195 | 4.8138 | 53.56 | -0.2553 | 0.0343 | 0.2896 | 595.8727 | 0.104468 | -340.650391 | -340.644748 | -340.643803 | -340.679801 | 21.177 | O=C1NCC2CN12 | O=C1NCC2CN12 | true | CC1CCC2CC12 | O=C1NCC2CN12 | 98.105 | 23.8927 | -0.6062 | 1 | 1 |
74,176 | 2.42407 | 1.42469 | 0.90174 | 13.0488 | 79.95 | -0.1773 | -0.0389 | 0.1384 | 1,188.4085 | 0.100611 | -473.805098 | -473.797031 | -473.796087 | -473.837935 | 29.277 | [NH3+]C1=CC(=O)O[C-]1C=O | [NH3+]c1cc(=O)o[c-]1C=O | false | CCC1CC(C)CC1C | O=c1cc[c-]o1 | 127.099 | 28.5066 | -0.9554 | 3 | 1 |
113,037 | 4.0675 | 0.99517 | 0.93388 | 1.6039 | 74.45 | -0.2544 | -0.0118 | 0.2425 | 1,263.6656 | 0.137302 | -418.011029 | -418.002657 | -418.001713 | -418.044559 | 30.946 | OCC1NC(C=C1)C#N | N#CC1C=CC(CO)N1 | false | CCC1CCC(CC)C1 | C1=CCNC1 | 124.143 | 32.5505 | -0.60112 | 3 | 2 |
107,598 | 2.69268 | 1.61792 | 1.15998 | 2.0251 | 68.71 | -0.2326 | -0.0284 | 0.2042 | 1,061.3418 | 0.134432 | -458.945474 | -458.93709 | -458.936146 | -458.97854 | 30.961 | COC12CC1OCC2=O | COC12CC1OCC2=O | true | CCC12CC1CCC2C | O=C1COC2CC12 | 128.127 | 29.104 | -0.2568 | 3 | 0 |
76,055 | 2.63587 | 1.28732 | 1.11526 | 4.5817 | 77.42 | -0.22 | 0.0251 | 0.2452 | 1,158.7993 | 0.148482 | -398.093675 | -398.084727 | -398.083783 | -398.127625 | 32.793 | NC1C(C#N)C11CCN1 | N#CC1C(N)C12CCN2 | false | CCC1C(C)C12CCC2 | C1CC2(CC2)N1 | 123.159 | 32.4291 | -0.80082 | 3 | 2 |
37,734 | 3.42429 | 1.86518 | 1.46154 | 1.2138 | 78.87 | -0.2432 | 0.0944 | 0.3376 | 922.7607 | 0.16224 | -385.810209 | -385.803853 | -385.802909 | -385.840559 | 27.077 | C1C2C3C4COCC13C24 | C1OCC23CC4C2C1C43 | false | C1CC2C3C4CC3(C1)C24 | C1OCC23CC4C2C1C43 | 122.167 | 31.829 | 0.8987 | 1 | 0 |
93,398 | 2.72204 | 1.31599 | 0.92722 | 4.0809 | 80.24 | -0.2345 | -0.0461 | 0.1884 | 1,248.4017 | 0.159093 | -423.069809 | -423.060978 | -423.060034 | -423.10322 | 33.524 | CC1=CC(=O)CCC1O | CC1=CC(=O)CCC1O | true | CC1CCC(C)C(C)C1 | O=C1C=CCCC1 | 126.155 | 34.0048 | 0.6565 | 2 | 1 |
110,561 | 3.67961 | 1.09714 | 0.99635 | 1.8826 | 82.58 | -0.225 | 0.0817 | 0.3067 | 1,299.3137 | 0.181062 | -387.009911 | -387.001224 | -387.00028 | -387.043174 | 33.687 | CCC1C2C3OC2(C)C13 | CCC1C2C3OC2(C)C13 | true | CCC1C2C3CC2(C)C13 | C1C2C3OC2C13 | 124.183 | 34.039 | 1.4297 | 1 | 0 |
51,969 | 5.33716 | 0.70864 | 0.64512 | 4.8695 | 69.5 | -0.2704 | -0.0546 | 0.2158 | 1,629.6009 | 0.109935 | -453.957139 | -453.947672 | -453.946728 | -453.99328 | 31.685 | N=COCC(=O)CC#N | N#CCC(=O)COC=N | false | CCCCC(C)CCC | 126.115 | 29.9727 | 0.09285 | 4 | 1 | |
69,219 | 2.60993 | 1.60031 | 1.17434 | 3.1363 | 70.11 | -0.248 | -0.0338 | 0.2142 | 1,046.1415 | 0.123497 | -437.91031 | -437.90229 | -437.901346 | -437.942865 | 30.307 | CC12NC1C(=O)CC2=O | CC12NC1C(=O)CC2=O | true | CC1CC(C)C2(C)CC12 | O=C1CC(=O)C2NC12 | 125.127 | 29.9597 | -0.7412 | 3 | 1 |
107,495 | 2.14053 | 1.74067 | 1.26393 | 1.6798 | 78.6 | -0.2302 | 0.0766 | 0.3067 | 1,085.6965 | 0.171063 | -403.080984 | -403.072486 | -403.071542 | -403.114094 | 33.094 | OCC12CN1CC21CC1 | OCC12CN1CC21CC1 | true | CCC12CC1CC21CC1 | C1C2N1CC21CC1 | 125.171 | 33.0568 | -0.1731 | 2 | 1 |
19,591 | 3.00862 | 2.89403 | 2.08912 | 1.5634 | 66.95 | -0.2054 | 0.0797 | 0.2851 | 726.5391 | 0.143495 | -363.784421 | -363.77803 | -363.777086 | -363.814762 | 25.727 | CN1C2CC1C1OC21 | CN1C2CC1C1OC12 | false | CC1C2CC1C1CC21 | C1C2NC1C1OC21 | 111.144 | 28.617 | -0.1599 | 2 | 0 |
27,947 | 3.73421 | 1.13846 | 0.87721 | 5.4303 | 81.88 | -0.2498 | -0.068 | 0.1819 | 1,271.1227 | 0.124868 | -400.823269 | -400.81516 | -400.814216 | -400.857011 | 29.065 | CC1=CC(C=O)=NC=C1 | Cc1ccnc(C=O)c1 | false | CCC1CCCC(C)C1 | c1ccncc1 | 121.139 | 34.3615 | 1.20252 | 2 | 0 |
50,244 | 2.89694 | 1.44737 | 1.21782 | 2.9745 | 77.04 | -0.2202 | -0.0313 | 0.1888 | 1,061.8289 | 0.148681 | -401.932881 | -401.925308 | -401.924364 | -401.96541 | 29.047 | O=CC1CC2C=CCN12 | O=CC1CC2C=CCN12 | true | CCC1CC2CCCC12 | C1=CC2CCN2C1 | 123.155 | 34.103 | 0.198 | 2 | 0 |
15,010 | 4.0495 | 1.41484 | 1.12285 | 2.6143 | 71.13 | -0.2542 | 0.0835 | 0.3378 | 1,086.7798 | 0.179162 | -386.15314 | -386.145316 | -386.144372 | -386.185168 | 30.304 | OCC1CCCCO1 | OCC1CCCCO1 | true | CCC1CCCCC1 | C1CCOCC1 | 116.16 | 30.6768 | 0.5478 | 2 | 1 |
16,876 | 4.11362 | 1.82278 | 1.39483 | 2.9841 | 67.91 | -0.2215 | -0.0088 | 0.2127 | 885.9743 | 0.14421 | -363.865671 | -363.85886 | -363.857916 | -363.896639 | 26.989 | O=C1CNC2CC2C1 | O=C1CNC2CC2C1 | true | CC1CCC2CC2C1 | O=C1CNC2CC2C1 | 111.144 | 29.5217 | -0.0627 | 2 | 1 |
118,058 | 3.82859 | 0.71964 | 0.63438 | 1.5424 | 79.78 | -0.2598 | 0.0696 | 0.3294 | 1,835.3431 | 0.202562 | -462.552021 | -462.540525 | -462.539581 | -462.589145 | 40.753 | CCC(O)C(O)COC | CCC(O)C(O)COC | true | CCCC(C)C(C)CC | 134.175 | 34.1806 | -0.2354 | 3 | 2 | |
81,400 | 2.89999 | 1.5618 | 1.32992 | 2.7614 | 67.86 | -0.2685 | 0.0304 | 0.2988 | 972.2736 | 0.125621 | -437.874301 | -437.86683 | -437.865885 | -437.906204 | 28.736 | OC1C2CC(C#N)C1O2 | N#CC1CC2OC1C2O | false | CCC1CC2CC1C2C | C1CC2CC1O2 | 125.127 | 28.3878 | -0.34182 | 3 | 1 |
56,911 | 2.95016 | 0.99448 | 0.88572 | 3.8915 | 80.47 | -0.2827 | 0.0139 | 0.2966 | 1,389.5929 | 0.168609 | -403.150353 | -403.140121 | -403.139177 | -403.185624 | 37.292 | CC1(C)CC1C(O)C#N | CC1(C)CC1C(O)C#N | true | CCC(C)C1CC1(C)C | C1CC1 | 125.171 | 33.5078 | 0.91698 | 2 | 1 |
91,040 | 2.14158 | 1.76946 | 1.48224 | 1.7173 | 84.57 | -0.2175 | 0.0763 | 0.2938 | 1,060.6737 | 0.194577 | -367.147263 | -367.138815 | -367.13787 | -367.179515 | 34.163 | CC1CC2N3CC3C12C | CC1CC2N3CC3C12C | true | CC1CC2C3CC3C12C | C1CC2C1C1CN21 | 123.199 | 36.17 | 1.0989 | 1 | 0 |
91,886 | 2.43451 | 1.70199 | 1.09203 | 3.4977 | 72.42 | -0.244 | 0.0005 | 0.2445 | 1,107.1044 | 0.148379 | -439.097253 | -439.089258 | -439.088314 | -439.129997 | 30.421 | CC1CN2CC2C(=O)O1 | CC1CN2CC2C(=O)O1 | true | CC1CC(C)C2CC2C1 | O=C1OCCN2CC12 | 127.143 | 30.915 | -0.3841 | 3 | 0 |
46,294 | 3.35726 | 1.38784 | 1.27184 | 3.2448 | 61.69 | -0.2673 | -0.0173 | 0.25 | 987.6982 | 0.102107 | -473.851031 | -473.843954 | -473.84301 | -473.883137 | 25.773 | O=C1OCC11CN=CO1 | O=C1OCC12CN=CO2 | false | CC1CCC12CCCC2 | O=C1OCC12CN=CO2 | 127.099 | 28.134 | -0.6595 | 4 | 0 |
92,464 | 2.52943 | 1.68581 | 1.6708 | 1.3667 | 81.41 | -0.2321 | 0.0158 | 0.2479 | 986.7979 | 0.185643 | -387.109044 | -387.101525 | -387.10058 | -387.140541 | 31.195 | CC1OC2CCC1C=C2 | CC1OC2C=CC1CC2 | false | CC1CC2CCC1CC2 | C1=CC2CCC1CO2 | 124.183 | 36.199 | 1.7399 | 1 | 0 |
18,708 | 3.13514 | 2.121 | 1.4694 | 0.3388 | 79.41 | -0.2209 | 0.0256 | 0.2466 | 920.6628 | 0.179318 | -311.878701 | -311.871384 | -311.87044 | -311.90977 | 29.594 | CC1CC=CC2CC12 | CC1CC=CC2CC12 | true | CC1CCCC2CC12 | C1=CC2CC2CC1 | 108.184 | 34.518 | 2.2185 | 0 | 0 |
124,568 | 3.96714 | 0.90077 | 0.83856 | 1.9907 | 84.84 | -0.2378 | 0.0242 | 0.2621 | 1,468.6726 | 0.183648 | -383.306742 | -383.297437 | -383.296493 | -383.341861 | 34.567 | CC(C)CC1=NNC=C1 | CC(C)Cc1cc[nH]n1 | false | CC(C)CC1CCCC1 | c1cn[nH]c1 | 124.187 | 37.1297 | 1.6082 | 1 | 1 |
58,272 | 2.9188 | 0.83421 | 0.75189 | 3.3421 | 86.17 | -0.2432 | 0.0354 | 0.2785 | 1,647.9067 | 0.214809 | -405.599876 | -405.588145 | -405.587201 | -405.63824 | 41.992 | CC(C)C(C)CC(N)=O | CC(C)C(C)CC(N)=O | true | CC(C)CC(C)C(C)C | 129.203 | 37.8134 | 1.1539 | 1 | 1 | |
53,677 | 4.87722 | 0.42733 | 0.39772 | 0.282 | 98.09 | -0.2362 | 0.0499 | 0.2861 | 2,739.9691 | 0.178941 | -349.918304 | -349.906338 | -349.905394 | -349.959929 | 39.2 | CC#CCCCC#CC | CC#CCCCC#CC | true | CCCCCCCCC | 120.195 | 40.751 | 2.2033 | 0 | 0 | |
64,989 | 2.54836 | 1.28807 | 1.00044 | 0.6317 | 70.21 | -0.2569 | -0.0571 | 0.1998 | 1,202.9011 | 0.132259 | -458.968549 | -458.959085 | -458.958141 | -459.003693 | 33.139 | CC1(CO1)C(=O)CC=O | CC1(C(=O)CC=O)CO1 | false | CCCC(C)C1(C)CC1 | C1CO1 | 128.127 | 30.045 | -0.0666 | 3 | 0 |
108,414 | 2.57135 | 1.3383 | 1.06147 | 2.3745 | 73.04 | -0.2559 | -0.0064 | 0.2496 | 1,166.9829 | 0.146953 | -439.055691 | -439.046941 | -439.045997 | -439.08962 | 31.927 | OCC12CCC1N2C=O | O=CN1C2CCC21CO | false | CCC1C2CCC12CC | C1CC2NC12 | 127.143 | 30.7418 | -0.6481 | 2 | 1 |
103,974 | 2.42902 | 1.47388 | 1.15211 | 1.0871 | 85.8 | -0.2391 | 0.0834 | 0.3226 | 1,201.8357 | 0.204249 | -388.257446 | -388.247726 | -388.246782 | -388.291365 | 37.358 | COC1(C)CC2C(C)C12 | COC1(C)CC2C(C)C21 | false | CCC1(C)CC2C(C)C21 | C1CC2CC12 | 126.199 | 36.175 | 1.6773 | 1 | 0 |
130,081 | 5.44045 | 1.37025 | 1.09573 | 3.0565 | 70.36 | -0.1949 | 0.0273 | 0.2222 | 1,021.3572 | 0.105369 | -429.083996 | -429.077198 | -429.076253 | -429.11483 | 26.914 | NC1=NN2C=CNC2=N1 | Nc1nc2[nH]ccn2n1 | false | CC1CC2CCCC2C1 | c1nc2[nH]ccn2n1 | 123.119 | 31.7501 | -0.3604 | 4 | 2 |
44,353 | 3.92832 | 1.59307 | 1.2988 | 4.7256 | 72.26 | -0.2454 | -0.0633 | 0.1821 | 938.0544 | 0.113614 | -420.569301 | -420.562899 | -420.561954 | -420.599996 | 25.973 | O=C1OC2C3CC(=C1)C23 | O=C1C=C2CC3C(O1)C23 | false | CC1CC2CC3C(C1)C23 | O=C1C=C2CC3C(O1)C23 | 122.123 | 29.56 | 0.4879 | 2 | 0 |
133,178 | 3.05463 | 1.39051 | 0.96113 | 2.8714 | 69.65 | -0.2446 | -0.0769 | 0.1677 | 1,122.451 | 0.099597 | -477.959754 | -477.952043 | -477.951099 | -477.992185 | 28.717 | CC1=CC(F)=NOC1=N | Cc1cc(F)noc1=N | false | CC1CCC(C)C(C)C1 | N=c1cccno1 | 128.106 | 27.0527 | 0.60159 | 3 | 1 |
64,138 | 3.30888 | 1.01852 | 0.96095 | 2.0518 | 84.78 | -0.2528 | 0.0558 | 0.3086 | 1,335.4392 | 0.181263 | -387.078006 | -387.068544 | -387.0676 | -387.112182 | 36.933 | CC1(O)CCC(C1)C#C | C#CC1CCC(C)(O)C1 | false | CCC1CCC(C)(C)C1 | C1CCCC1 | 124.183 | 36.7978 | 1.1707 | 1 | 1 |
37,824 | 3.01727 | 2.00959 | 1.77703 | 0.7345 | 71.22 | -0.2566 | 0.0675 | 0.3241 | 841.7595 | 0.137251 | -421.716807 | -421.710344 | -421.7094 | -421.747654 | 26.436 | C1C2C3CC22OCOC132 | C1OC23CC4C2CC43O1 | false | C1CC23CC4C2CC43C1 | C1OC23CC4C2CC43O1 | 124.139 | 28.713 | 0.5217 | 2 | 0 |
45,135 | 2.60194 | 1.67264 | 1.1885 | 4.4001 | 74.91 | -0.2431 | -0.0506 | 0.1925 | 1,041.7703 | 0.136996 | -421.83262 | -421.825006 | -421.824061 | -421.865224 | 28.888 | O=C1CC2OC2CC=C1 | O=C1C=CCC2OC2C1 | false | CC1CCCC2CC2C1 | O=C1C=CCC2OC2C1 | 124.139 | 32.042 | 0.6729 | 2 | 0 |
132,272 | 1.9439 | 1.73723 | 0.92265 | 4.6302 | 72.86 | -0.2196 | -0.035 | 0.1846 | 1,175.7089 | 0.112908 | -461.994979 | -461.987237 | -461.986293 | -462.027364 | 29.28 | CC1=CC(F)=CC(=O)N1 | Cc1cc(F)cc(=O)[nH]1 | false | CC1CC(C)CC(C)C1 | O=c1cccc[nH]1 | 127.118 | 31.7577 | 0.82242 | 1 | 1 |
110,252 | 2.82349 | 1.36023 | 1.0716 | 3.364 | 69.18 | -0.2382 | -0.0084 | 0.2298 | 1,131.5013 | 0.134998 | -458.905111 | -458.896917 | -458.895972 | -458.937949 | 31.082 | COC1C2C(O)C1C2=O | COC1C2C(=O)C1C2O | false | CCC1C2C(C)C1C2C | O=C1C2CC1C2 | 128.127 | 28.7908 | -0.809 | 3 | 1 |
46,306 | 3.22526 | 1.38076 | 1.26047 | 3.8262 | 70.96 | -0.2212 | 0.0153 | 0.2366 | 1,026.9808 | 0.126729 | -434.093439 | -434.085763 | -434.084819 | -434.12598 | 28.556 | O=C1NCC11CNC=N1 | O=C1NCC12CNC=N2 | false | CC1CCC12CCCC2 | O=C1NCC12CNC=N2 | 125.131 | 32.2354 | -1.5135 | 3 | 2 |
59,082 | 2.02432 | 1.21866 | 0.88699 | 3.4357 | 87.6 | -0.2408 | -0.0161 | 0.2246 | 1,421.5501 | 0.203272 | -388.299903 | -388.289257 | -388.288313 | -388.335631 | 38.944 | CC(C)C1C(C)C1C=O | CC(C)C1C(C)C1C=O | true | CCC1C(C)C1C(C)C | C1CC1 | 126.199 | 37.046 | 1.7234 | 1 | 0 |
126,482 | 2.60303 | 1.51886 | 0.97049 | 1.7883 | 74.27 | -0.2475 | -0.0609 | 0.1866 | 1,172.1225 | 0.1238 | -437.890029 | -437.881903 | -437.880959 | -437.923298 | 29.89 | CCC1=NOC=CC1=O | CCc1noccc1=O | false | CCC1CCCCC1C | O=c1cconc1 | 125.127 | 32.151 | 0.5972 | 3 | 0 |
116,679 | 3.12213 | 0.8658 | 0.74751 | 4.4783 | 82.91 | -0.2237 | 0.0096 | 0.2334 | 1,581.1829 | 0.167889 | -440.260889 | -440.250658 | -440.249714 | -440.296693 | 36.871 | COC=NC1(C)CC1O | COC=NC1(C)CC1O | true | CCCCC1(C)CC1C | C1CC1 | 129.159 | 34.5298 | 0.1844 | 3 | 1 |
130,666 | 3.09487 | 0.76528 | 0.64769 | 2.6887 | 66.57 | -0.2462 | -0.0715 | 0.1747 | 1,589.811 | 0.058265 | -451.567178 | -451.556012 | -451.555068 | -451.609472 | 32.866 | O=C1N=NOC=C1C#C | C#Cc1connc1=O | false | CCC1CCCCC1C | O=c1cconn1 | 122.083 | 28.503 | -0.5889 | 4 | 0 |
6,205 | 3.69447 | 1.47318 | 1.38591 | 1.6328 | 78.06 | -0.2253 | 0.025 | 0.2503 | 1,036.4694 | 0.175086 | -349.028 | -349.019073 | -349.018128 | -349.061077 | 33.342 | CC1=CC(C)(C)OC1 | CC1=CC(C)(C)OC1 | true | CC1CCC(C)(C)C1 | C1=CCOC1 | 112.172 | 33.788 | 1.7415 | 1 | 0 |
34,953 | 3.66151 | 1.55575 | 1.34786 | 4.6618 | 68.17 | -0.2505 | 0.0285 | 0.2791 | 927.3704 | 0.115342 | -416.75071 | -416.744422 | -416.743478 | -416.781438 | 25.324 | N#CC1C2NC3C2OC13 | N#CC1C2NC3C1OC23 | false | CCC1C2CC3C1CC23 | C1C2NC3C1OC23 | 122.127 | 28.4757 | -0.75242 | 3 | 1 |
75,743 | 2.86224 | 1.47228 | 1.09555 | 3.6986 | 83.65 | -0.2329 | -0.042 | 0.1909 | 1,129.6064 | 0.159612 | -385.920186 | -385.91196 | -385.911016 | -385.953022 | 32.04 | CC1C(=O)C=CC11CC1 | CC1C(=O)C=CC12CC2 | false | CC1CCC2(CC2)C1C | O=C1C=CC2(CC2)C1 | 122.167 | 34.978 | 1.5416 | 1 | 0 |
73,055 | 3.17777 | 1.01509 | 0.89019 | 3.1605 | 80.47 | -0.2443 | -0.0214 | 0.2229 | 1,366.7081 | 0.168844 | -403.113148 | -403.103949 | -403.103005 | -403.147946 | 33.834 | CC12CCC1N2CC=O | CC12CCC1N2CC=O | true | CCCC1C2CCC12C | C1CC2NC12 | 125.171 | 34.197 | 0.422 | 2 | 0 |
124,446 | 3.14045 | 1.27095 | 1.13189 | 1.9659 | 76.27 | -0.2834 | -0.0202 | 0.2632 | 1,162.054 | 0.158437 | -419.226331 | -419.217296 | -419.216352 | -419.260475 | 33.402 | CC(C)(C)C1=NC=NO1 | CC(C)(C)c1ncno1 | false | CC(C)(C)C1CCCC1 | c1ncon1 | 126.159 | 32.998 | 1.3671 | 3 | 0 |
82,106 | 2.98095 | 1.27799 | 1.04993 | 2.5693 | 78.74 | -0.234 | 0.0737 | 0.3077 | 1,200.6841 | 0.172083 | -403.083165 | -403.074947 | -403.074002 | -403.116429 | 32.176 | OC1C2NC2C1C1CC1 | OC1C2NC2C1C1CC1 | true | CC1C2CC2C1C1CC1 | C1CC1C1CC2NC21 | 125.171 | 32.9325 | -0.2725 | 2 | 2 |
50,867 | 5.06355 | 0.7103 | 0.66745 | 3.0638 | 71.69 | -0.2582 | -0.0317 | 0.2264 | 1,661.2403 | 0.132886 | -458.98511 | -458.975752 | -458.974808 | -459.021693 | 32.158 | O=CCC(=O)OC1CC1 | O=CCC(=O)OC1CC1 | true | CCCC(C)CC1CC1 | C1CC1 | 128.127 | 29.795 | 0.281 | 3 | 0 |
53,536 | 3.4396 | 0.80852 | 0.77217 | 2.0243 | 86.9 | -0.2421 | 0.0502 | 0.2923 | 1,599.77 | 0.180215 | -387.051247 | -387.04079 | -387.039846 | -387.088641 | 36.552 | CC#CCC1(C)COC1 | CC#CCC1(C)COC1 | true | CCCCC1(C)CCC1 | C1COC1 | 124.183 | 36.993 | 1.4363 | 1 | 0 |
33,555 | 2.2494 | 1.6576 | 1.23625 | 5.8197 | 72.65 | -0.2522 | -0.0051 | 0.2472 | 1,024.7492 | 0.101087 | -395.702169 | -395.69405 | -395.693105 | -395.735027 | 29.838 | C#CC1(CNC=N1)C#N | C#CC1(C#N)CNC=N1 | false | CCC1(CC)CCCC1 | C1=NCCN1 | 119.127 | 33.6717 | -0.48652 | 3 | 1 |
56,189 | 4.48394 | 0.68634 | 0.63549 | 1.8234 | 79.88 | -0.2418 | -0.0067 | 0.2351 | 1,800.3241 | 0.18018 | -424.23434 | -424.224134 | -424.22319 | -424.272143 | 35.176 | CC(=O)CCC1CCO1 | CC(=O)CCC1CCO1 | true | CC(C)CCC1CCC1 | C1COC1 | 128.171 | 34.272 | 1.1445 | 2 | 0 |
99,603 | 2.13639 | 1.22814 | 0.99616 | 3.8798 | 86.08 | -0.2857 | 0.0349 | 0.3207 | 1,344.1017 | 0.19295 | -367.22873 | -367.218523 | -367.217579 | -367.263821 | 37.756 | CCC(C#N)C1(C)CC1 | CCC(C#N)C1(C)CC1 | true | CCC(CC)C1(C)CC1 | C1CC1 | 123.199 | 36.735 | 2.33628 | 1 | 0 |
35,164 | 2.56689 | 1.33785 | 1.02348 | 4.3495 | 66.56 | -0.3303 | -0.0694 | 0.2609 | 1,095.4521 | 0.065466 | -410.570809 | -410.562779 | -410.561835 | -410.60389 | 27.769 | N#CC1NC1(C#N)C#N | N#CC1NC1(C#N)C#N | true | CCC1CC1(CC)CC | C1CN1 | 118.099 | 26.4937 | -0.73226 | 4 | 1 |
73,332 | 2.76114 | 1.98573 | 1.41986 | 0.8797 | 81.03 | -0.2169 | -0.0181 | 0.1988 | 961.0854 | 0.160574 | -385.839717 | -385.832499 | -385.831554 | -385.870799 | 29.77 | CC12OCC3=CCC1C23 | CC12OCC3=CCC1C32 | false | CC12CCC3CCC1C32 | C1=C2COC3C(C1)C23 | 122.167 | 34.037 | 1.3514 | 1 | 0 |
121,461 | 3.51116 | 0.83145 | 0.70066 | 3.507 | 76.7 | -0.2373 | 0.0144 | 0.2517 | 1,593.7841 | 0.158589 | -456.319284 | -456.309437 | -456.308493 | -456.355501 | 34.738 | OCCN=C1NCC1O | OCCN=C1NCC1O | true | CCCCC1CCC1C | N=C1CCN1 | 130.147 | 33.3973 | -1.6587 | 3 | 3 |
38,609 | 2.52952 | 2.16956 | 1.59201 | 0.1052 | 84.63 | -0.2413 | 0.0917 | 0.3331 | 935.9082 | 0.186943 | -349.940847 | -349.934236 | -349.933292 | -349.971273 | 29.041 | C1C2CC3C4CCC12C34 | C1CC23CC2CC2C1C23 | false | C1CC23CC2CC2C1C23 | C1CC23CC2CC2C1C23 | 120.195 | 34.861 | 2.0524 | 0 | 0 |
39,756 | 3.33972 | 1.64472 | 1.46979 | 0.8975 | 70.68 | -0.2371 | 0.086 | 0.3231 | 926.795 | 0.137164 | -421.763839 | -421.757246 | -421.756302 | -421.794683 | 27.026 | C1OC11C2C3OCC1C23 | C1OC2C3C1C1(CO1)C23 | false | C1CC2C3C1C3C21CC1 | C1OC2C3C1C1(CO1)C23 | 124.139 | 28.893 | 0.03 | 2 | 0 |
29,562 | 2.38149 | 1.83166 | 1.03662 | 6.6412 | 74.67 | -0.1806 | -0.0093 | 0.1713 | 1,070.4304 | 0.114407 | -453.994148 | -453.986144 | -453.9852 | -454.026149 | 31.293 | NC1=CNC=C(O)C1=O | Nc1c[nH]cc(O)c1=O | false | CC1CCCC(C)C1C | O=c1cc[nH]cc1 | 126.115 | 33.1399 | -0.3373 | 3 | 3 |
54 | 4.4178 | 4.41753 | 4.41717 | 0.0003 | 56.01 | -0.3145 | 0.0737 | 0.3882 | 486.2719 | 0.158836 | -197.632222 | -197.625241 | -197.624297 | -197.661411 | 26.084 | CC(C)(C)C | CC(C)(C)C | true | CC(C)(C)C | 72.151 | 25.129 | 2.0524 | 0 | 0 | |
4,961 | 3.18924 | 2.24616 | 1.33972 | 2.0205 | 77.75 | -0.2414 | -0.0122 | 0.2292 | 917.1329 | 0.143633 | -326.801926 | -326.794486 | -326.793542 | -326.833394 | 28.087 | CC1=CC=CN=C1C | Cc1cccnc1C | false | CC1CCCCC1C | c1ccncc1 | 107.156 | 33.711 | 1.69844 | 1 | 0 |
94,516 | 2.67116 | 1.29362 | 1.06688 | 3.8632 | 69.91 | -0.2732 | -0.0915 | 0.1817 | 1,147.6797 | 0.122504 | -437.879204 | -437.870175 | -437.86923 | -437.914334 | 31.105 | CC1COC1C(=O)C#N | CC1COC1C(=O)C#N | true | CCC(C)C1CCC1C | C1COC1 | 125.127 | 29.524 | 0.11398 | 3 | 0 |
32,878 | 5.51627 | 0.81597 | 0.74895 | 0.4665 | 73.56 | -0.2019 | 0.0043 | 0.2062 | 1,523.2734 | 0.136022 | -455.158438 | -455.149426 | -455.148482 | -455.193149 | 31.933 | COCC1=NC(N)=CO1 | COCc1nc(N)co1 | false | CCCC1CCC(C)C1 | c1cocn1 | 128.131 | 31.6284 | 0.4032 | 4 | 1 |
66,364 | 2.31922 | 1.54029 | 1.42103 | 3.2143 | 71.65 | -0.2831 | 0.023 | 0.3061 | 1,041.2601 | 0.147729 | -439.106012 | -439.097605 | -439.096661 | -439.138654 | 32.028 | CC1(OCCCO1)C#N | CC1(C#N)OCCCO1 | false | CCC1(C)CCCCC1 | C1COCOC1 | 127.143 | 30.539 | 0.66308 | 3 | 0 |
122,476 | 3.8417 | 0.79986 | 0.76009 | 3.8451 | 78.43 | -0.2532 | 0.0152 | 0.2684 | 1,551.8072 | 0.158043 | -419.173189 | -419.16352 | -419.162576 | -419.208762 | 33.878 | COCCN1CC1C#N | COCCN1CC1C#N | true | CCCCC1CC1CC | C1CN1 | 126.159 | 32.85 | -0.15942 | 3 | 0 |
80,836 | 2.63231 | 1.68507 | 1.30776 | 3.353 | 71.73 | -0.2492 | 0.0159 | 0.2652 | 1,014.1149 | 0.148311 | -439.10001 | -439.091988 | -439.091044 | -439.132002 | 31.87 | CC1C2CC1(O)C(=O)N2 | CC1C2CC1(O)C(=O)N2 | true | CC1CC2CC1(C)C2C | O=C1NC2CC1C2 | 127.143 | 30.6615 | -0.7443 | 2 | 2 |
34,040 | 3.02162 | 1.36184 | 1.16944 | 4.439 | 76.89 | -0.2295 | 0.0308 | 0.2604 | 1,095.6637 | 0.150554 | -398.110996 | -398.103085 | -398.10214 | -398.143415 | 30.825 | N#CC12CC1NCCN2 | N#CC12CC1NCCN2 | true | CCC12CCCCC1C2 | C1CNC2CC2N1 | 123.159 | 32.7544 | -0.78612 | 3 | 2 |
59,975 | 2.76214 | 1.00977 | 0.81955 | 3.4838 | 76.47 | -0.2235 | 0.0638 | 0.2873 | 1,459.6588 | 0.181146 | -457.580732 | -457.569842 | -457.568897 | -457.617318 | 39.125 | CC(O)CN(C)C(N)=O | CC(O)CN(C)C(N)=O | true | CC(C)CC(C)C(C)C | 132.163 | 33.8942 | -0.6223 | 2 | 2 | |
53,025 | 4.15671 | 0.98947 | 0.88798 | 2.3039 | 87.24 | -0.2379 | 0.0389 | 0.2768 | 1,362.5271 | 0.147295 | -364.691602 | -364.683328 | -364.682384 | -364.727195 | 30.584 | CC#CC12CN3C1CC23 | CC#CC12CN3C1CC32 | false | CCCC12CC3C1CC32 | C1C2C3CN2C13 | 119.167 | 34.782 | 0.4662 | 1 | 0 |
84,767 | 2.32465 | 1.53037 | 1.21684 | 1.1134 | 82.38 | -0.2414 | 0.0229 | 0.2644 | 1,114.2431 | 0.157185 | -385.865674 | -385.856445 | -385.855501 | -385.899092 | 35.578 | CC1C=CCC1(O)C#C | C#CC1(O)CC=CC1C | false | CCC1(C)CCCC1C | C1=CCCC1 | 122.167 | 36.7038 | 0.9467 | 1 | 1 |
3,646 | 10.1078 | 2.04649 | 1.70191 | 1.0381 | 52.08 | -0.2778 | -0.0529 | 0.2249 | 651.7952 | 0.05546 | -338.194242 | -338.188862 | -338.187918 | -338.223412 | 19.13 | C#CC1=NOC=N1 | C#Cc1ncon1 | false | CCC1CCCC1 | c1ncon1 | 94.073 | 22.233 | 0.0509 | 3 | 0 |
76,207 | 2.13927 | 1.44664 | 1.23235 | 0.4475 | 81.35 | -0.2439 | 0.0568 | 0.3008 | 1,203.9572 | 0.201787 | -425.432338 | -425.421593 | -425.420649 | -425.466981 | 40.913 | CC1(C)OC(C)(C)C1O | CC1(C)OC(C)(C)C1O | true | CC1C(C)(C)CC1(C)C | C1COC1 | 130.187 | 35.2498 | 0.9347 | 2 | 1 |
100,765 | 2.70825 | 0.94068 | 0.82179 | 0.6807 | 85.6 | -0.247 | 0.0685 | 0.3156 | 1,561.1826 | 0.225443 | -426.623352 | -426.611531 | -426.610587 | -426.660343 | 43.01 | COC(C)C(C)C(C)O | COC(C)C(C)C(C)O | true | CCC(C)C(C)C(C)C | 132.203 | 37.3158 | 1.0382 | 2 | 1 | |
37,118 | 3.59426 | 1.55073 | 1.44885 | 1.7499 | 80.98 | -0.1919 | 0.0796 | 0.2715 | 985.8606 | 0.1738 | -365.931379 | -365.924509 | -365.923564 | -365.96204 | 29.675 | C1C23CCCC12C1NC31 | C1CC23CC2(C1)C1NC13 | false | C1CC23CC2(C1)C1CC13 | C1CC23CC2(C1)C1NC13 | 121.183 | 34.0457 | 0.9008 | 1 | 1 |
75,759 | 2.70699 | 1.27018 | 1.13521 | 4.1882 | 72.02 | -0.2649 | 0.0034 | 0.2683 | 1,122.4248 | 0.123022 | -434.067623 | -434.058461 | -434.057517 | -434.101407 | 33.386 | CC1(NC(=N)C1O)C#N | CC1(C#N)NC(=N)C1O | false | CCC1(C)CC(C)C1C | N=C1CCN1 | 125.131 | 30.8872 | -0.78995 | 3 | 3 |
27,815 | 2.05836 | 1.88714 | 0.99662 | 4.0077 | 76.82 | -0.2508 | -0.0613 | 0.1895 | 1,160.6826 | 0.123602 | -434.12297 | -434.114422 | -434.113478 | -434.156587 | 30.724 | CC1=NC(C)=NC(=N)O1 | Cc1nc(C)oc(=N)n1 | false | CC1CC(C)CC(C)C1 | N=c1ncnco1 | 125.131 | 29.6267 | 0.16591 | 4 | 1 |
54,196 | 2.91076 | 1.30659 | 1.25202 | 2.4452 | 74.91 | -0.2298 | 0.0306 | 0.2604 | 1,101.7346 | 0.158923 | -419.196283 | -419.187193 | -419.186249 | -419.230234 | 34.346 | CC1(CC2NC12)C(N)=O | CC1(C(N)=O)CC2NC21 | false | CC(C)C1(C)CC2CC21 | C1CC2NC12 | 126.159 | 32.6301 | -0.7779 | 2 | 2 |
42,273 | 3.31168 | 1.25735 | 1.10751 | 4.124 | 70.42 | -0.2623 | -0.0948 | 0.1675 | 1,094.4939 | 0.112373 | -416.76947 | -416.761522 | -416.760578 | -416.803141 | 28.599 | O=C(C#N)C1CC2CN12 | N#CC(=O)C1CC2CN21 | false | CCC(C)C1CC2CC21 | C1CN2CC12 | 122.127 | 29.519 | -0.46442 | 3 | 0 |
100,411 | 3.20774 | 0.8783 | 0.77344 | 2.4924 | 79.36 | -0.2398 | 0.0201 | 0.2599 | 1,527.4585 | 0.169143 | -440.26419 | -440.254157 | -440.253213 | -440.301088 | 34.52 | COC(C)=NC1COC1 | COC(C)=NC1COC1 | true | CCC(C)CC1CCC1 | C1COC1 | 129.159 | 34.725 | 0.45 | 3 | 0 |
35,168 | 3.64075 | 1.26377 | 1.11667 | 1.4324 | 83.69 | -0.2385 | 0.0459 | 0.2844 | 1,127.3765 | 0.147388 | -364.675838 | -364.668106 | -364.667162 | -364.707961 | 30.917 | C#CC1CC11C2CN1C2 | C#CC1CC12C1CN2C1 | false | CCC1CC12C1CC2C1 | C1C2CN1C21CC1 | 119.167 | 34.734 | 0.3237 | 1 | 0 |
26,431 | 4.34436 | 1.08173 | 0.90902 | 0.6831 | 76.27 | -0.2158 | -0.0065 | 0.2093 | 1,241.3146 | 0.125598 | -434.091801 | -434.083453 | -434.082509 | -434.125838 | 29.428 | CN(C=N)C1=CN=CO1 | CN(C=N)c1cnco1 | false | CCC(C)C1CCCC1 | c1cocn1 | 125.131 | 33.6897 | 0.71787 | 3 | 1 |
116,771 | 3.79385 | 0.65959 | 0.59652 | 1.9812 | 83.11 | -0.2331 | 0.0263 | 0.2594 | 1,936.6701 | 0.190884 | -441.475797 | -441.46432 | -441.463376 | -441.513507 | 39.425 | CCC(O)CN=COC | CCC(O)CN=COC | true | CCCCCC(C)CC | 131.175 | 36.6658 | 0.432 | 3 | 1 | |
111,883 | 2.55726 | 1.30393 | 1.18974 | 0.9605 | 77.94 | -0.2276 | 0.0693 | 0.2968 | 1,168.0106 | 0.184241 | -424.201912 | -424.193227 | -424.192283 | -424.235723 | 33.016 | OCC1C2CCCOC12 | OCC1C2CCCOC12 | true | CCC1C2CCCCC12 | C1COC2CC2C1 | 128.171 | 33.0398 | 0.4037 | 2 | 1 |
27,941 | 2.57629 | 1.40416 | 0.91068 | 6.1144 | 70.97 | -0.2021 | -0.0267 | 0.1754 | 1,186.5668 | 0.101499 | -470.049131 | -470.040883 | -470.039939 | -470.081844 | 30.433 | NC1=NC(C=O)=C(N)O1 | Nc1nc(C=O)c(N)o1 | false | CCC1CC(C)CC1C | c1cocn1 | 127.103 | 30.7153 | -0.3485 | 5 | 2 |
39,695 | 3.7088 | 1.72538 | 1.5935 | 1.4966 | 77.95 | -0.2245 | 0.0756 | 0.3001 | 900.8403 | 0.149708 | -364.734568 | -364.728305 | -364.727361 | -364.764822 | 27.171 | C1CC11C2C3C2C2C3N12 | C1CC12C1C3C1C1C3N12 | false | C1CC12C1C3C1C1C3C12 | C1CC12C1C3C1C1C3N12 | 119.167 | 31.85 | 0.4612 | 1 | 0 |
65,664 | 2.97964 | 1.3672 | 1.22409 | 3.4467 | 79.83 | -0.2475 | 0.0314 | 0.2789 | 1,107.576 | 0.171576 | -403.12168 | -403.113275 | -403.112331 | -403.15472 | 32.662 | CC1(NC=O)C2CC1C2 | CC1(NC=O)C2CC1C2 | true | CCCC1(C)C2CC1C2 | C1C2CC1C2 | 125.171 | 33.8187 | 0.5309 | 1 | 1 |
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