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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
65,461 | 4.2983 | 0.74328 | 0.71557 | 0.8045 | 78.94 | -0.2526 | -0.0346 | 0.218 | 1,582.5096 | 0.155655 | -423.038787 | -423.028815 | -423.027871 | -423.074911 | 34.869 | CC1(CC1CC=O)C=O | CC1(C=O)CC1CC=O | false | CCCC1CC1(C)CC | C1CC1 | 126.155 | 32.959 | 0.8005 | 2 | 0 |
39,472 | 2.28573 | 2.1562 | 1.55518 | 0.6883 | 74.73 | -0.2381 | 0.0002 | 0.2383 | 927.6079 | 0.162679 | -423.021673 | -423.014828 | -423.013884 | -423.052462 | 28.649 | C1C2OCCOC1C=C2 | C1=CC2CC1OCCO2 | false | C1CCC2CCC(C1)C2 | C1=CC2CC1OCCO2 | 126.155 | 33.237 | 0.7303 | 2 | 0 |
32,535 | 2.60344 | 1.25964 | 0.85807 | 2.0886 | 71.1 | -0.2059 | 0.0321 | 0.238 | 1,304.8305 | 0.135199 | -458.96447 | -458.955431 | -458.954487 | -458.998989 | 32.155 | COC1=COC=C1CO | COc1cocc1CO | false | CCC1CCCC1CC | c1ccoc1 | 128.127 | 31.1828 | 0.7805 | 3 | 1 |
15,938 | 3.57821 | 2.0024 | 1.57271 | 1.9482 | 58.07 | -0.2584 | -0.0524 | 0.2061 | 804.7587 | 0.106152 | -419.630286 | -419.623433 | -419.622489 | -419.661647 | 24.784 | O=CC12COC1CO2 | O=CC12COC1CO2 | true | CCC12CCC1CC2 | C1OC2COC12 | 114.1 | 24.487 | -0.6469 | 3 | 0 |
117,266 | 2.79449 | 1.0552 | 0.8248 | 3.8023 | 72.71 | -0.2462 | -0.0238 | 0.2223 | 1,410.8127 | 0.156957 | -460.136368 | -460.126571 | -460.125627 | -460.172921 | 33.149 | COCC(=O)C1COC1 | COCC(=O)C1COC1 | true | CCCC(C)C1CCC1 | C1COC1 | 130.143 | 31.192 | -0.1517 | 3 | 0 |
45,087 | 2.83945 | 1.72565 | 1.28139 | 2.8311 | 71.29 | -0.242 | -0.0275 | 0.2145 | 984.2724 | 0.13754 | -421.822295 | -421.815261 | -421.814317 | -421.853746 | 28.108 | O=C1CC2CC2C2OC12 | O=C1CC2CC2C2OC12 | true | CC1CC2CC2C2CC12 | O=C1CC2CC2C2OC12 | 124.139 | 29.882 | 0.3627 | 2 | 0 |
12,090 | 3.18504 | 1.63262 | 1.35202 | 2.3039 | 74.93 | -0.2364 | 0.0674 | 0.3039 | 1,009.6631 | 0.177163 | -345.133654 | -345.125059 | -345.124115 | -345.166994 | 32.521 | CC1NC1C1(C)CN1 | CC1NC1C1(C)CN1 | true | CC1CC1C1(C)CC1 | C1NC1C1CN1 | 112.176 | 32.7934 | -0.2914 | 2 | 2 |
37,833 | 2.94329 | 1.94573 | 1.67446 | 0.9702 | 70.76 | -0.2305 | 0.0521 | 0.2826 | 869.5024 | 0.136299 | -421.705238 | -421.698689 | -421.697745 | -421.735894 | 27.226 | C1CC23OC4C2OC34C1 | C1CC23OC4C2OC43C1 | false | C1CC23CC4C2CC43C1 | C1CC23OC4C2OC43C1 | 124.139 | 29.059 | 0.4591 | 2 | 0 |
90,901 | 2.51441 | 1.94541 | 1.43698 | 3.3568 | 69.62 | -0.2202 | 0.0562 | 0.2764 | 940.1166 | 0.148728 | -439.038455 | -439.030944 | -439.029999 | -439.069886 | 30.672 | OC1CC2C3N2CC13O | OC1CC2C3N2CC13O | true | CC1CC2C3CC1(C)C23 | C1CC2C3C1CN23 | 127.143 | 29.8556 | -1.4515 | 3 | 2 |
13,782 | 3.52127 | 1.36951 | 1.07153 | 4.3993 | 66.16 | -0.2463 | -0.0216 | 0.2247 | 1,096.9136 | 0.140094 | -400.976247 | -400.96742 | -400.966476 | -401.010332 | 31.416 | CC(O)C1NC1C=O | CC(O)C1NC1C=O | true | CCC1CC1C(C)C | C1CN1 | 115.132 | 28.4565 | -1.0935 | 3 | 2 |
55,777 | 3.166 | 0.98551 | 0.88336 | 2.4468 | 85.75 | -0.2249 | -0.017 | 0.2079 | 1,416.1055 | 0.181944 | -387.133829 | -387.12432 | -387.123376 | -387.169589 | 34.431 | CC(=O)CC1=CCCC1 | CC(=O)CC1=CCCC1 | true | CC(C)CC1CCCC1 | C1=CCCC1 | 124.183 | 37.232 | 2.0758 | 1 | 0 |
8,980 | 7.26914 | 0.89288 | 0.80185 | 1.6284 | 62.39 | -0.2667 | -0.0867 | 0.18 | 1,289.5449 | 0.094469 | -394.795658 | -394.7873 | -394.786355 | -394.829764 | 27.954 | N=C(NCC#N)C=O | N#CCNC(=N)C=O | false | CCCCC(C)CC | 111.104 | 27.4064 | -0.72425 | 3 | 2 | |
128,617 | 3.03446 | 1.44254 | 0.98381 | 2.8201 | 68.94 | -0.2601 | -0.06 | 0.2001 | 1,125.1224 | 0.101298 | -469.9863 | -469.978517 | -469.977573 | -470.019095 | 27.833 | COC1=NC(=N)C=NO1 | COc1nc(=N)cno1 | false | CCC1CCCC(C)C1 | N=c1cnocn1 | 127.103 | 26.7047 | -0.44233 | 5 | 1 |
104,782 | 2.3307 | 1.40788 | 1.14321 | 1.001 | 85.25 | -0.2449 | 0.0872 | 0.3321 | 1,225.5756 | 0.204618 | -388.253916 | -388.244338 | -388.243394 | -388.287897 | 36.755 | CCC1(CC2CC12)OC | CCC1(OC)CC2CC21 | false | CCC1(CC)CC2CC21 | C1CC2CC12 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
30,812 | 2.23824 | 1.36946 | 0.90484 | 1.4619 | 83.87 | -0.2154 | 0.0173 | 0.2327 | 1,355.1744 | 0.169898 | -403.213773 | -403.203951 | -403.203007 | -403.248871 | 34.973 | CCC1=C(C)N=C(C)O1 | CCc1oc(C)nc1C | false | CCC1CC(C)CC1C | c1cocn1 | 125.171 | 35.355 | 1.85384 | 2 | 0 |
58,531 | 2.03894 | 1.41897 | 1.38361 | 3.3585 | 81.92 | -0.2403 | 0.0394 | 0.2797 | 1,156.2659 | 0.193143 | -404.382847 | -404.372775 | -404.371831 | -404.417388 | 37.73 | CC(C)C1(C)CNC1=O | CC(C)C1(C)CNC1=O | true | CC(C)C1(C)CCC1C | O=C1CCN1 | 127.187 | 35.9547 | 0.7785 | 1 | 1 |
122,411 | 6.36186 | 0.5783 | 0.5474 | 3.5661 | 77.59 | -0.2305 | -0.0232 | 0.2073 | 1,955.7492 | 0.168698 | -440.2639 | -440.254049 | -440.253105 | -440.299868 | 34.829 | OCCCN1CC(=O)C1 | O=C1CN(CCCO)C1 | false | CCCCC1CC(C)C1 | O=C1CNC1 | 129.159 | 33.1498 | -0.7465 | 3 | 1 |
129,491 | 4.44122 | 1.16573 | 0.92336 | 1.36 | 61.71 | -0.2531 | -0.0318 | 0.2214 | 1,148.4301 | 0.091238 | -486.133716 | -486.126066 | -486.125122 | -486.16616 | 27.969 | NC(=O)N1C=NC(O)=N1 | NC(=O)n1cnc(O)n1 | false | CC1CCC(C(C)C)C1 | c1nc[nH]n1 | 128.091 | 26.6682 | -1.0895 | 5 | 2 |
40,460 | 4.04327 | 1.32228 | 1.24229 | 1.2761 | 74.78 | -0.2274 | 0.0725 | 0.2999 | 1,052.4475 | 0.148772 | -401.846903 | -401.839767 | -401.838823 | -401.878745 | 28.619 | C1NC1C12CC3C(O1)C23 | C1NC1C12CC3C(O1)C32 | false | C1CC1C12CC3C(C1)C32 | C1NC1C12CC3C(O1)C32 | 123.155 | 30.9917 | -0.2545 | 2 | 1 |
56,536 | 2.66874 | 1.24305 | 1.05726 | 3.6696 | 70.68 | -0.255 | -0.0339 | 0.2211 | 1,167.425 | 0.130169 | -458.925455 | -458.91498 | -458.914035 | -458.960772 | 37.625 | CC(O)(C=O)C(O)C#C | C#CC(O)C(C)(O)C=O | false | CCC(C)C(C)(C)CC | 128.127 | 31.5276 | -1.0696 | 3 | 2 | |
46,936 | 2.99674 | 1.87053 | 1.42194 | 3.5798 | 69.64 | -0.2414 | 0.0225 | 0.2638 | 910.592 | 0.12658 | -437.853016 | -437.846407 | -437.845462 | -437.884137 | 26.334 | N=C1OCC2OC3C2C13 | N=C1OCC2OC3C1C23 | false | CC1CCC2CC3C1C23 | N=C1OCC2OC3C1C23 | 125.127 | 29.3197 | 0.00727 | 3 | 1 |
89,910 | 4.47873 | 0.87226 | 0.82822 | 2.9127 | 76.6 | -0.2471 | -0.0271 | 0.22 | 1,432.7156 | 0.156728 | -423.003049 | -422.993948 | -422.993003 | -423.037795 | 33.122 | CC1CC2(CC=O)OC12 | CC1CC2(CC=O)OC12 | true | CCCC12CC(C)C1C2 | C1CC2OC12 | 126.155 | 32.066 | 0.7528 | 2 | 0 |
3,229 | 5.23354 | 2.63399 | 2.29852 | 1.7787 | 63.83 | -0.2014 | 0.0833 | 0.2846 | 648.5009 | 0.137183 | -288.557016 | -288.550883 | -288.549938 | -288.586398 | 24.787 | CC12NC1C1CC21 | CC12NC1C1CC12 | false | CC12CC1C1CC12 | C1C2C1C1NC21 | 95.145 | 26.9257 | 0.3666 | 1 | 1 |
49,085 | 2.92789 | 1.79397 | 1.28138 | 4.8878 | 69.49 | -0.2365 | -0.0276 | 0.2089 | 957.9374 | 0.125353 | -437.815253 | -437.808442 | -437.807498 | -437.846553 | 26.779 | O=CC12OCC3C1NC23 | O=CC12OCC3C1NC32 | false | CCC12CCC3C1CC32 | C1OC2C3NC2C13 | 125.127 | 28.9487 | -1.0755 | 3 | 1 |
25,167 | 3.11773 | 1.50377 | 1.01447 | 3.2411 | 85.01 | -0.2123 | -0.0635 | 0.1489 | 1,090.0022 | 0.101222 | -399.547947 | -399.540426 | -399.539482 | -399.580019 | 28.813 | N=C1OC=CC=C1C#C | C#Cc1cccoc1=N | false | CCC1CCCCC1C | N=c1cccco1 | 119.123 | 32.4977 | 0.74037 | 2 | 1 |
6,841 | 3.22365 | 1.44048 | 1.2897 | 2.3091 | 71.32 | -0.2421 | 0.0658 | 0.3078 | 1,071.2425 | 0.174867 | -386.128971 | -386.119737 | -386.118793 | -386.162682 | 33.927 | CCC1OCC1(C)O | CCC1OCC1(C)O | true | CCC1CCC1(C)C | C1COC1 | 116.16 | 30.6548 | 0.5462 | 2 | 1 |
35,527 | 3.07175 | 1.48628 | 1.39013 | 4.6056 | 74.38 | -0.2667 | 0.0173 | 0.284 | 996.1725 | 0.15093 | -401.97561 | -401.968523 | -401.967579 | -402.007175 | 28.278 | N#CC1OC2CCC1C2 | N#CC1OC2CCC1C2 | true | CCC1CC2CCC1C2 | C1CC2CC1CO2 | 123.155 | 31.615 | 1.07748 | 2 | 0 |
51,989 | 6.29785 | 0.66069 | 0.62944 | 4.7699 | 67.33 | -0.264 | -0.0367 | 0.2274 | 1,691.1606 | 0.110358 | -491.119 | -491.109485 | -491.10854 | -491.155733 | 31.414 | N=CNC(=O)OCC=O | N=CNC(=O)OCC=O | true | CCCCC(C)CCC | 130.103 | 29.3314 | -0.48143 | 4 | 2 | |
15,384 | 3.85144 | 1.09251 | 0.92412 | 3.7298 | 69.7 | -0.2963 | -0.0022 | 0.2941 | 1,263.1198 | 0.140854 | -363.858743 | -363.850098 | -363.849154 | -363.892779 | 30.241 | CCCC1OC1C#N | CCCC1OC1C#N | true | CCCC1CC1CC | C1CO1 | 111.144 | 29.182 | 1.07748 | 2 | 0 |
128,427 | 4.13318 | 0.90827 | 0.8767 | 6.7273 | 72.92 | -0.2302 | -0.0243 | 0.2059 | 1,362.8506 | 0.136621 | -455.134156 | -455.125639 | -455.124695 | -455.168038 | 31.125 | C[NH2+]CC1=NOC([O-])=C1 | C[NH2+]Cc1cc([O-])on1 | false | CCCC1CCC(C)C1 | c1cnoc1 | 128.131 | 27.5024 | -1.5586 | 3 | 1 |
1,306 | 3.41936 | 2.61726 | 2.22186 | 1.0703 | 57.48 | -0.2523 | -0.0288 | 0.2235 | 688.4755 | 0.122413 | -345.661057 | -345.653514 | -345.65257 | -345.692435 | 26.937 | CC1(C)OCC1=O | CC1(C)OCC1=O | true | CC1CCC1(C)C | O=C1COC1 | 100.117 | 25.038 | 0.3643 | 2 | 0 |
45,068 | 2.45738 | 1.76472 | 1.16968 | 2.0976 | 73.9 | -0.2327 | -0.0326 | 0.2 | 1,034.4605 | 0.123454 | -400.705789 | -400.697941 | -400.696997 | -400.738469 | 30.053 | O=C1CC2CN2C1C#C | C#CC1C(=O)CC2CN21 | false | CCC1C(C)CC2CC21 | O=C1CC2CN2C1 | 121.139 | 32.739 | -0.3548 | 2 | 0 |
133,445 | 3.26714 | 1.51026 | 1.03283 | 1.7615 | 53.89 | -0.2976 | -0.1076 | 0.19 | 995.5849 | 0.05197 | -549.823591 | -549.816534 | -549.81559 | -549.856369 | 24.938 | FC1=NOC(=N)OC1=O | N=c1onc(F)c(=O)o1 | false | CC1CCC(C)C(C)C1 | N=c1oncc(=O)o1 | 132.05 | 20.8517 | -0.75363 | 5 | 1 |
99,607 | 2.16407 | 1.26528 | 1.02589 | 3.0747 | 83.16 | -0.2463 | 0.0308 | 0.2771 | 1,300.2432 | 0.181763 | -383.263514 | -383.253389 | -383.252444 | -383.298572 | 37.076 | CNC(C#N)C1(C)CC1 | CNC(C#N)C1(C)CC1 | true | CCC(CC)C1(C)CC1 | C1CC1 | 124.187 | 35.8017 | 0.89808 | 2 | 1 |
34,191 | 4.37943 | 1.39897 | 1.24124 | 4.8686 | 74.85 | -0.2403 | -0.03 | 0.2103 | 980.8646 | 0.115049 | -379.641854 | -379.635319 | -379.634375 | -379.672673 | 26.137 | N#CC12CC3C=CC1N23 | N#CC12CC3C=CC1N32 | false | CCC12CC3CCC1C32 | C1=CC2C3CC1N23 | 118.139 | 31.516 | 0.27508 | 2 | 0 |
85,534 | 2.50354 | 1.7449 | 1.1692 | 4.6475 | 73.48 | -0.2406 | 0.0478 | 0.2884 | 1,067.9663 | 0.148293 | -439.088295 | -439.080367 | -439.079423 | -439.120916 | 30.682 | CC1OC(=N)OC2CC12 | CC1OC(=N)OC2CC12 | true | CC1CC(C)C2CC2C1 | N=C1OCC2CC2O1 | 127.143 | 31.2537 | 0.74497 | 3 | 1 |
68,566 | 2.42373 | 1.75883 | 1.45031 | 1.1482 | 71.75 | -0.2409 | -0.0306 | 0.2104 | 970.1468 | 0.134016 | -421.786095 | -421.778117 | -421.777173 | -421.818598 | 30.516 | CC12OC(C=C1)C2C=O | CC12C=CC(O1)C2C=O | false | CCC1C2CCC1(C)C2 | C1=CC2CC1O2 | 124.139 | 31.972 | 0.5288 | 2 | 0 |
61,778 | 2.89135 | 0.91817 | 0.8661 | 4.0872 | 70.66 | -0.2648 | -0.0058 | 0.2591 | 1,377.0394 | 0.134282 | -455.177982 | -455.168004 | -455.16706 | -455.214105 | 34.699 | CC(NC=O)C(O)C#N | CC(NC=O)C(O)C#N | true | CCCC(C)C(C)CC | 128.131 | 30.2815 | -0.99462 | 3 | 2 | |
115,421 | 4.30802 | 0.90989 | 0.83 | 3.2627 | 73.1 | -0.2854 | 0.006 | 0.2914 | 1,407.8634 | 0.147472 | -439.102031 | -439.093086 | -439.092142 | -439.13678 | 31.796 | CCC1OCC(O1)C#N | CCC1OCC(C#N)O1 | false | CCC1CCC(CC)C1 | C1COCO1 | 127.143 | 30.517 | 0.66148 | 3 | 0 |
44,886 | 2.9926 | 1.60963 | 1.39091 | 4.5313 | 68.79 | -0.241 | 0.0155 | 0.2565 | 955.4731 | 0.125814 | -437.864724 | -437.857865 | -437.856921 | -437.895847 | 27.59 | O=C1NC2CC1C21CO1 | O=C1NC2CC1C21CO1 | true | CC1CC2CC1C21CC1 | O=C1NC2CC1C21CO1 | 125.127 | 28.7207 | -0.7263 | 2 | 1 |
121,641 | 5.80771 | 0.58545 | 0.5616 | 2.4391 | 84.77 | -0.2547 | -0.0209 | 0.2338 | 2,046.5896 | 0.193012 | -404.352726 | -404.342362 | -404.341418 | -404.389713 | 36.491 | CCCCC(=O)C1CN1 | CCCCC(=O)C1CN1 | true | CCCCC(C)C1CC1 | C1CN1 | 127.187 | 36.3227 | 0.7175 | 2 | 1 |
16,012 | 3.97355 | 1.7598 | 1.40684 | 1.3334 | 78.67 | -0.2222 | 0.0174 | 0.2396 | 934.9073 | 0.168518 | -327.923637 | -327.916638 | -327.915694 | -327.954591 | 28.224 | C1NC11CCCC=C1 | C1=CC2(CCC1)CN2 | false | C1CCC2(CC1)CC2 | C1=CC2(CCC1)CN2 | 109.172 | 33.7247 | 1.0685 | 1 | 1 |
8,091 | 3.46522 | 2.15881 | 1.72825 | 0.6847 | 66.9 | -0.246 | 0.0719 | 0.3178 | 808.4402 | 0.155658 | -384.927113 | -384.920313 | -384.919369 | -384.957538 | 27.714 | OC12CC(C1)COC2 | OC12COCC(C1)C2 | false | CC12CCCC(C1)C2 | C1OCC2CC1C2 | 114.144 | 28.4928 | 0.1577 | 2 | 1 |
131,050 | 3.77153 | 1.15263 | 0.94273 | 4.9893 | 71.2 | -0.2376 | 0.0057 | 0.2434 | 1,200.9322 | 0.127361 | -434.114925 | -434.107016 | -434.106072 | -434.147991 | 28.753 | O=CNCC1=CC=NN1 | O=CNCc1ccn[nH]1 | false | CCCCC1CCCC1 | c1cn[nH]c1 | 125.131 | 31.4914 | -0.3443 | 2 | 2 |
65,731 | 3.49445 | 1.11803 | 1.01258 | 3.2899 | 75.27 | -0.2427 | -0.0192 | 0.2235 | 1,219.2573 | 0.157514 | -423.003528 | -422.994668 | -422.993724 | -423.037626 | 33.267 | OC1(CC=O)CC2CC12 | O=CCC1(O)CC2CC21 | false | CCCC1(C)CC2CC21 | C1CC2CC12 | 126.155 | 31.8448 | 0.3463 | 2 | 1 |
54,762 | 2.73276 | 1.56085 | 1.19607 | 2.9674 | 77.02 | -0.2293 | 0.0448 | 0.2741 | 1,083.6934 | 0.159624 | -419.186676 | -419.178206 | -419.177262 | -419.219559 | 33.06 | CC12CC(C1)N2C(N)=O | CC12CC(C1)N2C(N)=O | true | CC(C)C1C2CC1(C)C2 | C1C2CC1N2 | 126.159 | 32.8494 | 0.3018 | 1 | 1 |
9,244 | 6.45598 | 0.78359 | 0.71747 | 5.5721 | 71.94 | -0.2609 | -0.0444 | 0.2165 | 1,461.496 | 0.106513 | -378.690802 | -378.681909 | -378.680965 | -378.724745 | 30.455 | NC(CO)C#CC#N | N#CC#CC(N)CO | false | CCCCC(C)CC | 110.116 | 28.4502 | -1.16702 | 3 | 2 | |
52,036 | 2.83253 | 0.84442 | 0.68292 | 2.6878 | 73.53 | -0.2556 | -0.0356 | 0.22 | 1,575.334 | 0.134175 | -455.174953 | -455.165197 | -455.164253 | -455.211576 | 32.698 | N=CN(CCC=O)C=O | N=CN(C=O)CCC=O | false | CCCCC(CC)CC | 128.131 | 32.2347 | -0.35913 | 3 | 1 | |
125,391 | 3.31459 | 1.66941 | 1.11793 | 3.063 | 70.13 | -0.2321 | -0.028 | 0.204 | 1,011.8262 | 0.10262 | -436.678887 | -436.672063 | -436.671119 | -436.710218 | 25.89 | CC1=COC2=C1ON=C2 | Cc1coc2cnoc12 | false | CC1CCC2CCCC12 | c1cc2oncc2o1 | 123.111 | 31.012 | 1.72922 | 3 | 0 |
48,838 | 2.84777 | 1.43537 | 1.13293 | 2.762 | 79.28 | -0.2476 | -0.0295 | 0.2181 | 1,107.5408 | 0.148997 | -401.947631 | -401.93986 | -401.938916 | -401.980027 | 30.027 | O=CC12NC1CCC=C2 | O=CC12C=CCCC1N2 | false | CCC12CCCCC1C2 | C1=CC2NC2CC1 | 123.155 | 34.0927 | 0.2459 | 2 | 1 |
17,407 | 4.52254 | 1.5211 | 1.49635 | 1.284 | 68.55 | -0.2331 | 0.0718 | 0.3048 | 921.1906 | 0.141776 | -363.794681 | -363.787396 | -363.786452 | -363.826035 | 28.105 | CC1OC11CC2NC12 | CC1OC12CC1NC12 | false | CC1CC12CC1CC12 | C1OC12CC1NC12 | 111.144 | 28.6067 | -0.112 | 2 | 1 |
15,599 | 3.20827 | 1.70862 | 1.27034 | 4.215 | 72.53 | -0.2356 | 0.0299 | 0.2655 | 1,000.4325 | 0.167009 | -365.109928 | -365.101874 | -365.100929 | -365.14267 | 29.673 | CC1CCCN1C=O | CC1CCCN1C=O | true | CCC1CCCC1C | C1CCNC1 | 113.16 | 31.466 | 0.6271 | 1 | 0 |
44,868 | 3.44716 | 1.69097 | 1.54685 | 5.0262 | 66.92 | -0.2544 | 0.0062 | 0.2605 | 885.295 | 0.127784 | -437.888683 | -437.882629 | -437.881685 | -437.918934 | 25.365 | O=C1OC2CC1N1CC21 | O=C1OC2CC1N1CC21 | true | CC1CC2CC1C1CC21 | O=C1OC2CC1N1CC21 | 125.127 | 28.779 | -0.6317 | 3 | 0 |
120,567 | 3.25337 | 0.89899 | 0.82855 | 3.5203 | 77.68 | -0.256 | 0.021 | 0.277 | 1,441.5437 | 0.15771 | -419.183532 | -419.173689 | -419.172745 | -419.218879 | 35.443 | CC1(CN1CCO)C#N | CC1(C#N)CN1CCO | false | CCCC1CC1(C)CC | C1CN1 | 126.159 | 32.6768 | -0.42342 | 3 | 1 |
118,377 | 1.70472 | 1.24703 | 0.75595 | 3.0101 | 79.09 | -0.2751 | 0.0104 | 0.2856 | 1,491.4658 | 0.144168 | -401.919641 | -401.909273 | -401.908329 | -401.956023 | 35.963 | CCOC(CC#C)C#N | C#CCC(C#N)OCC | false | CCCC(CC)CCC | 123.155 | 34.477 | 0.93838 | 2 | 0 | |
102,838 | 2.74101 | 0.99671 | 0.7966 | 2.3044 | 66.21 | -0.2745 | -0.0034 | 0.2712 | 1,393.0286 | 0.133929 | -496.084046 | -496.0748 | -496.073856 | -496.119671 | 32.129 | OCC(OC=O)C1CO1 | O=COC(CO)C1CO1 | false | CCCC(CC)C1CC1 | C1CO1 | 132.115 | 27.7628 | -1.0809 | 4 | 1 |
102,346 | 1.73962 | 1.58936 | 1.19464 | 3.8128 | 71.4 | -0.2785 | -0.0128 | 0.2658 | 1,132.7616 | 0.120247 | -437.828187 | -437.818059 | -437.817115 | -437.863259 | 35.577 | COC(CO)(C#C)C#N | C#CC(C#N)(CO)OC | false | CCC(CC)(CC)CC | 125.127 | 31.2718 | -0.47932 | 3 | 1 | |
32,605 | 2.85805 | 1.24758 | 0.93194 | 4.6484 | 75.85 | -0.2044 | 0.029 | 0.2334 | 1,287.8769 | 0.147148 | -439.155401 | -439.146316 | -439.145372 | -439.189957 | 32.661 | CCN1C=C(C)OC1=O | CCn1cc(C)oc1=O | false | CCC1CC(C)CC1C | O=c1[nH]cco1 | 127.143 | 33.379 | 0.76962 | 3 | 0 |
71,088 | 3.04784 | 1.58913 | 1.43174 | 3.8288 | 71.7 | -0.2343 | -0.0054 | 0.2289 | 952.4086 | 0.13698 | -421.80787 | -421.800785 | -421.799841 | -421.839164 | 28.7 | OC12CC3C(C1)C(=O)C23 | O=C1C2CC3(O)CC2C13 | false | CC1C2CC3(C)CC2C13 | O=C1C2CC3CC2C13 | 124.139 | 29.6608 | -0.0438 | 2 | 1 |
3,126 | 6.38359 | 2.15812 | 1.87549 | 3.8186 | 55.65 | -0.258 | -0.0428 | 0.2152 | 677.1994 | 0.100675 | -344.418857 | -344.412632 | -344.411687 | -344.449038 | 22.479 | O=CC12CCC1O2 | O=CC12CCC1O2 | true | CCC12CCC1C2 | C1CC2OC12 | 98.101 | 22.902 | 0.1167 | 2 | 0 |
72,755 | 3.12143 | 1.50677 | 1.21844 | 3.8796 | 82.12 | -0.2355 | -0.0305 | 0.205 | 1,061.191 | 0.148462 | -401.94992 | -401.942249 | -401.941305 | -401.981716 | 30.608 | CC12CCC1=CC(=N)O2 | CC12CCC1=CC(=N)O2 | true | CC1CC2CCC2(C)C1 | N=C1C=C2CCC2O1 | 123.155 | 34.5337 | 1.47277 | 2 | 1 |
6,664 | 7.89066 | 0.81794 | 0.74817 | 5.5083 | 59.04 | -0.2825 | 0.0264 | 0.3089 | 1,391.3475 | 0.106578 | -415.918145 | -415.909448 | -415.908504 | -415.952899 | 29.19 | NC(=O)OCCC#N | N#CCCOC(N)=O | false | CCCCCC(C)C | 114.104 | 25.7654 | -0.00462 | 3 | 1 | |
15,590 | 3.66482 | 1.71479 | 1.32603 | 3.4561 | 64.69 | -0.2581 | 0.0264 | 0.2845 | 913.8817 | 0.132692 | -379.928435 | -379.920787 | -379.919843 | -379.960806 | 27.734 | NC1COCC1C#N | N#CC1COCC1N | false | CCC1CCCC1C | C1CCOC1 | 112.132 | 27.8974 | -0.51632 | 3 | 1 |
97,297 | 4.87094 | 0.968 | 0.85596 | 3.252 | 85.32 | -0.2148 | -0.0127 | 0.2021 | 1,372.2129 | 0.148674 | -398.123357 | -398.115195 | -398.114251 | -398.156495 | 30.407 | CN=CN1C=NC2CC12 | CN=CN1C=NC2CC21 | false | CCCC1CCC2CC12 | C1=NC2CC2N1 | 123.159 | 36.94 | 0.1293 | 2 | 0 |
32,873 | 4.55698 | 0.83502 | 0.71274 | 1.0995 | 76.74 | -0.1876 | 0.0318 | 0.2194 | 1,570.8402 | 0.147174 | -439.09085 | -439.081523 | -439.080579 | -439.126085 | 33.262 | COCC1=CC(N)=CO1 | COCc1cc(N)co1 | false | CCCC1CCC(C)C1 | c1ccoc1 | 127.143 | 33.8334 | 1.0082 | 3 | 1 |
42,320 | 3.31027 | 1.15149 | 0.98188 | 3.1889 | 73.91 | -0.2402 | -0.0902 | 0.15 | 1,208.2224 | 0.137185 | -418.029567 | -418.02105 | -418.020106 | -418.063928 | 30.431 | O=C(C#N)C1CCCN1 | N#CC(=O)C1CCCN1 | false | CCC(C)C1CCCC1 | C1CCNC1 | 124.143 | 31.6447 | -0.16892 | 3 | 1 |
9,836 | 3.97578 | 1.55321 | 1.24084 | 1.8282 | 62.4 | -0.249 | 0.0086 | 0.2576 | 987.1423 | 0.128356 | -420.892378 | -420.883734 | -420.88279 | -420.925735 | 30.659 | COC(=O)C1(O)CC1 | COC(=O)C1(O)CC1 | true | CCC(C)C1(C)CC1 | C1CC1 | 116.116 | 26.1998 | -0.3157 | 3 | 1 |
106,528 | 3.04919 | 1.35986 | 1.20635 | 2.2958 | 77.08 | -0.2397 | 0.0771 | 0.3168 | 1,123.2033 | 0.184813 | -424.222644 | -424.214585 | -424.21364 | -424.255046 | 32.349 | OCC12CC(CCC1)O2 | OCC12CCCC(C1)O2 | false | CCC12CCCC(C1)C2 | C1CC2CC(C1)O2 | 128.171 | 33.1578 | 0.6903 | 2 | 1 |
106,639 | 2.89353 | 1.22587 | 1.00138 | 1.5486 | 73.6 | -0.2431 | -0.0219 | 0.2213 | 1,208.2671 | 0.146274 | -439.06357 | -439.054422 | -439.053478 | -439.097841 | 33.441 | CC12NC1(CO)CC2=O | CC12NC1(CO)CC2=O | true | CCC12CC(C)C1(C)C2 | O=C1CC2NC12 | 127.143 | 30.9815 | -0.9478 | 3 | 2 |
79,970 | 1.92605 | 1.85382 | 1.66955 | 1.767 | 67.76 | -0.2342 | -0.0084 | 0.2258 | 949.8245 | 0.135552 | -458.938305 | -458.930135 | -458.929191 | -458.970359 | 32.326 | OC1C2C=CC(O)C12O | OC1C=CC2C(O)C12O | false | CC1CCC2C(C)C12C | C1=CC2CC2C1 | 128.127 | 29.5934 | -1.3611 | 3 | 3 |
77,895 | 1.91433 | 1.49444 | 1.30232 | 1.1895 | 85.65 | -0.2375 | 0.0748 | 0.3123 | 1,192.79 | 0.203866 | -388.261352 | -388.251043 | -388.250098 | -388.295737 | 38.992 | CC1C2C(C)C(C)C12O | CC1C(C)C2(O)C(C)C12 | false | CC1C(C)C2(C)C(C)C12 | C1CC2CC12 | 126.199 | 35.9318 | 1.2692 | 1 | 1 |
108,721 | 3.61847 | 1.05192 | 0.82836 | 5.9804 | 82.76 | -0.2069 | 0.0045 | 0.2114 | 1,393.5357 | 0.159439 | -419.258782 | -419.249125 | -419.248181 | -419.293677 | 34.152 | CNC1=CC(=O)N(C)C1 | CNC1=CC(=O)N(C)C1 | true | CCC1CC(C)C(C)C1 | O=C1C=CCN1 | 126.159 | 34.7797 | -0.4383 | 2 | 1 |
29,952 | 3.39982 | 1.38985 | 0.99263 | 3.8334 | 71.54 | -0.2307 | -0.0341 | 0.1966 | 1,118.9957 | 0.11458 | -454.028651 | -454.020941 | -454.019997 | -454.060998 | 28.76 | CN1C=NC(O)=CC1=O | Cn1cnc(O)cc1=O | false | CC1CCC(C)C(C)C1 | O=c1ccnc[nH]1 | 126.115 | 31.1428 | -0.5141 | 4 | 1 |
37,210 | 3.26617 | 2.0214 | 1.69394 | 2.0018 | 76.27 | -0.2168 | -0.0215 | 0.1953 | 839.5117 | 0.139084 | -380.750766 | -380.744738 | -380.743794 | -380.780761 | 25.943 | C1C=C2C3NC3C3C2N13 | C1=C2C3NC3C3C2N3C1 | false | C1CC2C3C1C1CC1C23 | C1=C2C3NC3C3C2N3C1 | 120.155 | 33.0767 | -0.6668 | 2 | 1 |
50,745 | 2.3632 | 1.62448 | 1.09019 | 3.6196 | 62.89 | -0.2635 | -0.0389 | 0.2246 | 1,071.7517 | 0.111859 | -494.926437 | -494.9185 | -494.917555 | -494.959811 | 28.318 | O=CC1OCCOC1=O | O=CC1OCCOC1=O | true | CCC1CCCCC1C | O=C1COCCO1 | 130.099 | 26.763 | -0.8727 | 4 | 0 |
66,701 | 3.24553 | 1.74739 | 1.47227 | 3.3378 | 63.81 | -0.2393 | -0.017 | 0.2223 | 873.7543 | 0.101302 | -436.631583 | -436.625176 | -436.624232 | -436.662176 | 26.104 | OC12C3C4C1N4C(=O)C23 | O=C1C2C3C4C(N14)C23O | false | CC1C2C3C2C2(C)C1C32 | O=C1C2C3C2C2C3N12 | 123.111 | 26.3518 | -1.4299 | 2 | 1 |
100,840 | 3.34451 | 0.83803 | 0.70641 | 3.8024 | 77.39 | -0.2652 | 0.008 | 0.2732 | 1,610.7122 | 0.178397 | -461.382867 | -461.371776 | -461.370831 | -461.420301 | 38.148 | COC(C)C(C)OC=O | COC(C)C(C)OC=O | true | CCCC(C)C(C)CC | 132.159 | 33.082 | 0.5828 | 3 | 0 | |
33,490 | 2.27347 | 1.7364 | 1.18309 | 3.5431 | 69.99 | -0.282 | -0.0228 | 0.2592 | 1,018.0264 | 0.101488 | -395.691925 | -395.684302 | -395.683357 | -395.724217 | 28.1 | N#CC1(CN2CC12)C#N | N#CC1(C#N)CN2CC21 | false | CCC1(CC)CC2CC21 | C1CN2CC12 | 119.127 | 29.02 | -0.28224 | 3 | 0 |
4,322 | 3.88552 | 1.86029 | 1.26096 | 6.9905 | 68.16 | -0.2073 | -0.0043 | 0.203 | 896.7106 | 0.110101 | -378.780318 | -378.773503 | -378.772559 | -378.811015 | 26.525 | [O-]C1=CC(=[NH2+])NC=C1 | [NH2+]=c1cc([O-])cc[nH]1 | false | CC1CCCC(C)C1 | [NH2+]=c1cccc[nH]1 | 110.116 | 25.2991 | -2.2519 | 1 | 2 |
73,428 | 2.92157 | 1.94095 | 1.42782 | 1.5917 | 81 | -0.2116 | 0.069 | 0.2806 | 968.8309 | 0.173273 | -365.953209 | -365.946016 | -365.945072 | -365.984342 | 30.001 | CC12CCC3C4C3N1C24 | CC12CCC3C4C3N1C42 | false | CC12CCC3C4C3C1C42 | C1CC2C3C4C1C4N23 | 121.183 | 34.034 | 0.8513 | 1 | 0 |
11,506 | 4.48526 | 1.07569 | 0.96097 | 4.0771 | 68.98 | -0.282 | 0.0354 | 0.3174 | 1,206.8237 | 0.141246 | -363.858334 | -363.849757 | -363.848813 | -363.89228 | 30.131 | CC(CC1CO1)C#N | CC(C#N)CC1CO1 | false | CCC(C)CC1CC1 | C1CO1 | 111.144 | 29.134 | 0.93498 | 2 | 0 |
8,950 | 3.77989 | 1.06744 | 0.88401 | 2.4049 | 74.44 | -0.255 | 0.0634 | 0.3184 | 1,354.5622 | 0.198409 | -387.343033 | -387.332847 | -387.331903 | -387.378008 | 37.227 | CCC(C)C(O)CO | CCC(C)C(O)CO | true | CCC(C)C(C)CC | 118.176 | 32.5476 | 0.3857 | 2 | 2 | |
24,504 | 3.99711 | 1.74916 | 1.21672 | 1.4947 | 76.54 | -0.2367 | -0.0329 | 0.2038 | 932.5797 | 0.106781 | -395.827045 | -395.821238 | -395.820294 | -395.857047 | 23.694 | N1C=NC2=C1N=CC=C2 | c1cnc2[nH]cnc2c1 | false | C1CCC2CCCC2C1 | c1cnc2[nH]cnc2c1 | 119.127 | 33.8887 | 0.9579 | 2 | 1 |
44,428 | 3.65191 | 1.44706 | 1.42052 | 3.3134 | 69.5 | -0.2599 | -0.0166 | 0.2433 | 949.6916 | 0.125462 | -437.782305 | -437.775576 | -437.774631 | -437.813272 | 27.304 | O=C1NC2C3CCC12O3 | O=C1NC2C3CCC12O3 | true | CC1CC2C3CCC12C3 | O=C1NC2C3CCC12O3 | 125.127 | 28.7687 | -0.5838 | 2 | 1 |
93,078 | 2.347 | 1.72705 | 1.0882 | 3.6895 | 66.55 | -0.2615 | -0.0061 | 0.2553 | 1,082.449 | 0.124425 | -475.061585 | -475.053565 | -475.052621 | -475.094433 | 29.519 | CC1OC=NCC(=O)O1 | CC1OC=NCC(=O)O1 | true | CC1CCCCC(C)C1 | O=C1CN=COCO1 | 129.115 | 29.998 | -0.0659 | 4 | 0 |
48,864 | 3.71625 | 1.40526 | 1.36727 | 1.9646 | 75.01 | -0.2456 | -0.0267 | 0.219 | 987.7232 | 0.150201 | -401.954617 | -401.947728 | -401.946783 | -401.986042 | 27.708 | O=CC12CC3C(C1)N3C2 | O=CC12CC3C(C1)N3C2 | true | CCC12CC3C(C1)C3C2 | C1C2CC3C1N3C2 | 123.155 | 32.013 | 0.0319 | 2 | 0 |
42,105 | 3.5175 | 1.21039 | 1.19371 | 2.7107 | 77.65 | -0.2358 | 0.0787 | 0.3145 | 1,154.3829 | 0.184655 | -424.240429 | -424.232237 | -424.231293 | -424.274368 | 31.168 | C1COC2(C1)CCOC2 | C1COC2(C1)CCOC2 | true | C1CCC2(C1)CCCC2 | C1COC2(C1)CCOC2 | 128.171 | 33.353 | 0.9559 | 2 | 0 |
120,132 | 3.46088 | 0.91227 | 0.84421 | 3.2185 | 68.42 | -0.2708 | -0.0047 | 0.2662 | 1,377.8306 | 0.135231 | -458.948764 | -458.940277 | -458.939333 | -458.982929 | 30.886 | OCCC1C2OC(=O)C12 | O=C1OC2C(CCO)C12 | false | CCCC1C2CC(C)C12 | O=C1OC2CC12 | 128.127 | 28.5628 | -0.4598 | 3 | 1 |
62,856 | 2.76376 | 1.55712 | 1.3896 | 3.5575 | 75.05 | -0.2278 | 0.0007 | 0.2285 | 1,017.9021 | 0.159256 | -423.038137 | -423.030074 | -423.02913 | -423.070135 | 32.46 | CC1(O)C2CC1C(=O)C2 | CC1(O)C2CC(=O)C1C2 | false | CC1CC2CC1C2(C)C | O=C1CC2CC1C2 | 126.155 | 31.8448 | 0.3463 | 2 | 1 |
123,691 | 4.16665 | 1.68206 | 1.30508 | 3.4544 | 65.75 | -0.258 | -0.0099 | 0.248 | 902.874 | 0.105121 | -432.867813 | -432.861897 | -432.860953 | -432.898179 | 23.179 | C1C2OC2C2=NC=NN12 | c1nc2n(n1)CC1OC21 | false | C1CC2CC3CC3C2C1 | c1nc2n(n1)CC1OC21 | 123.115 | 27.636 | -0.2684 | 4 | 0 |
50,554 | 2.95169 | 1.33126 | 1.24475 | 3.8117 | 68.14 | -0.2446 | -0.0271 | 0.2175 | 1,067.4905 | 0.134764 | -458.945249 | -458.937141 | -458.936196 | -458.97878 | 29.741 | O=CC1CC2(CO2)CO1 | O=CC1CC2(CO1)CO2 | false | CCC1CCC2(CC2)C1 | C1CC2(CO1)CO2 | 128.127 | 29.104 | -0.2568 | 3 | 0 |
44,309 | 3.64714 | 1.87281 | 1.45449 | 1.2783 | 70.18 | -0.2407 | 0.0123 | 0.253 | 865.769 | 0.114802 | -416.6846 | -416.678726 | -416.677782 | -416.714652 | 24.596 | N=C1OC2C3N4CC13C24 | N=C1OC2C3N4CC13C24 | true | CC1CC2C3C4CC13C24 | N=C1OC2C3N4CC13C24 | 122.127 | 29.3147 | -0.57113 | 3 | 1 |
8,317 | 5.36917 | 0.94352 | 0.93544 | 1.2168 | 72.38 | -0.2439 | 0.0799 | 0.3238 | 1,347.2419 | 0.17546 | -386.116522 | -386.107354 | -386.10641 | -386.151262 | 32.243 | COCC1CC(C)O1 | COCC1CC(C)O1 | true | CCCC1CC(C)C1 | C1COC1 | 116.16 | 30.828 | 0.8102 | 2 | 0 |
119,412 | 3.32827 | 0.89731 | 0.8192 | 1.8478 | 79.37 | -0.2262 | 0.0764 | 0.3026 | 1,479.4859 | 0.180719 | -424.183996 | -424.174266 | -424.173322 | -424.218911 | 35.854 | CC12CC1(CCO)CO2 | CC12CC1(CCO)CO2 | true | CCCC12CCC1(C)C2 | C1OC2CC12 | 128.171 | 33.1098 | 0.5478 | 2 | 1 |
81,559 | 3.30244 | 1.18417 | 1.02857 | 2.9013 | 69.13 | -0.2371 | -0.0136 | 0.2235 | 1,178.0517 | 0.133401 | -458.899304 | -458.890718 | -458.889773 | -458.933301 | 31.758 | CC(=O)C1C2OC1C2O | CC(=O)C1C2OC1C2O | true | CC(C)C1C2CC1C2C | C1C2CC1O2 | 128.127 | 28.8388 | -0.6665 | 3 | 1 |
56,657 | 2.37798 | 1.27847 | 1.1137 | 3.6614 | 79.66 | -0.2406 | 0.0331 | 0.2737 | 1,216.4456 | 0.169978 | -399.306547 | -399.296498 | -399.295554 | -399.341298 | 36.88 | CN1CC1(C)C(N)C#N | CN1CC1(C)C(N)C#N | true | CCC(C)C1(C)CC1C | C1CN1 | 125.175 | 34.6234 | -0.45862 | 3 | 1 |
94,844 | 3.12704 | 1.29222 | 1.16646 | 2.6049 | 78.07 | -0.2334 | 0.075 | 0.3084 | 1,164.3448 | 0.182812 | -424.220456 | -424.211728 | -424.210783 | -424.254669 | 32.752 | CC1CC2(CCO2)CO1 | CC1CC2(CCO2)CO1 | true | CC1CCC2(CCC2)C1 | C1CC2(CCO2)CO1 | 128.171 | 33.331 | 0.9543 | 2 | 0 |
106,240 | 2.20302 | 1.44434 | 1.03887 | 4.7509 | 77.12 | -0.2337 | -0.0045 | 0.2292 | 1,203.2982 | 0.157679 | -423.014874 | -423.005719 | -423.004775 | -423.048798 | 34.083 | CC1C2C(=O)CC12CO | CC1C2C(=O)CC12CO | true | CCC12CC(C)C1C2C | O=C1CC2CC12 | 126.155 | 31.7968 | 0.2038 | 2 | 1 |
68,491 | 2.7459 | 1.69957 | 1.30811 | 1.0347 | 70.24 | -0.2541 | 0.0665 | 0.3206 | 1,000.2661 | 0.16082 | -460.143168 | -460.135687 | -460.134743 | -460.174484 | 30.854 | OC12CC(C1)OCOC2 | OC12COCOC(C1)C2 | false | CC12CCCCC(C1)C2 | C1OCC2CC(C2)O1 | 130.143 | 29.8758 | -0.1158 | 3 | 1 |
24,578 | 3.64465 | 1.60333 | 1.12886 | 4.0289 | 79.01 | -0.2105 | 0.0117 | 0.2222 | 1,035.003 | 0.140359 | -380.924529 | -380.917657 | -380.916712 | -380.956164 | 26.792 | C1C=CCC2=CN=CN12 | C1=CCn2cncc2C1 | false | C1CCC2CCCC2C1 | C1=CCn2cncc2C1 | 120.155 | 35.071 | 0.9954 | 2 | 0 |
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