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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
23,913 | 2.90567 | 1.9157 | 1.65019 | 1.0427 | 50.18 | -0.26 | 0.087 | 0.3469 | 813.6506 | 0.103886 | -510.217337 | -510.209776 | -510.208832 | -510.249259 | 28.342 | NC1(CC1)C(F)(F)F | NC1(C(F)(F)F)CC1 | false | CC(C)(C)C1(C)CC1 | C1CC1 | 125.093 | 22.2074 | 1.04 | 1 | 1 |
49,898 | 3.33049 | 1.19014 | 0.91704 | 2.4034 | 74.76 | -0.2285 | -0.0373 | 0.1911 | 1,212.4621 | 0.124829 | -437.938878 | -437.930902 | -437.929958 | -437.972161 | 29.181 | O=CN1CC(=O)CC=C1 | O=CN1C=CCC(=O)C1 | false | CCC1CCCC(C)C1 | O=C1CC=CNC1 | 125.127 | 31.534 | -0.0687 | 2 | 0 |
119,817 | 3.9783 | 0.89071 | 0.75072 | 4.4797 | 76.49 | -0.2133 | -0.0008 | 0.2125 | 1,502.2928 | 0.1471 | -439.121761 | -439.112779 | -439.111835 | -439.156177 | 32.42 | COCC1=CCC(=O)N1 | COCC1=CCC(=O)N1 | true | CCCC1CCC(C)C1 | O=C1CC=CN1 | 127.143 | 32.7187 | 0.0366 | 2 | 1 |
22,737 | 2.39435 | 1.4263 | 1.01317 | 0.8909 | 77.44 | -0.227 | -0.0024 | 0.2246 | 1,203.1737 | 0.145108 | -439.009781 | -439.00075 | -438.999806 | -439.04349 | 33.772 | CC1OC2(CC2)C1=NO | CC1OC2(CC2)C1=NO | true | CCC1C(C)CC12CC2 | N=C1COC12CC2 | 127.143 | 31.7335 | 0.7679 | 3 | 1 |
6,921 | 4.86114 | 0.99701 | 0.94116 | 3.3691 | 73.64 | -0.237 | -0.0181 | 0.2189 | 1,280.9608 | 0.163057 | -365.0557 | -365.046456 | -365.045512 | -365.090141 | 33.017 | CC1(C)NC1CC=O | CC1(C)NC1CC=O | true | CCCC1CC1(C)C | C1CN1 | 113.16 | 31.6837 | 0.3258 | 2 | 1 |
114,421 | 3.3139 | 1.13493 | 1.12796 | 4.2699 | 64.22 | -0.2522 | -0.008 | 0.2442 | 1,129.1987 | 0.125184 | -475.000734 | -474.992971 | -474.992027 | -475.033602 | 28.98 | OCC1NC2C1OC2=O | O=C1OC2C(CO)NC12 | false | CCC1CC2C(C)CC12 | O=C1OC2CNC12 | 129.115 | 27.6775 | -1.7555 | 4 | 2 |
116,629 | 3.34686 | 1.0534 | 0.82518 | 3.5424 | 76.03 | -0.2644 | -0.0386 | 0.2259 | 1,385.7144 | 0.135684 | -455.162789 | -455.153906 | -455.152962 | -455.198398 | 30.904 | CCN=C1OCOC1=N | CCN=C1OCOC1=N | true | CCCC1CCCC1C | N=C1OCOC1=N | 128.131 | 32.7397 | 0.38637 | 4 | 1 |
3,510 | 6.32878 | 1.82903 | 1.78032 | 3.053 | 57.17 | -0.2351 | 0.0668 | 0.3019 | 743.3182 | 0.125082 | -345.56612 | -345.559682 | -345.558738 | -345.596733 | 24.006 | OCC1C2CC1O2 | OCC1C2CC1O2 | true | CCC1C2CC1C2 | C1C2CC1O2 | 100.117 | 23.8538 | -0.234 | 2 | 1 |
122,816 | 4.35828 | 0.62383 | 0.57141 | 2.4713 | 77.56 | -0.2598 | 0.0213 | 0.2811 | 2,009.309 | 0.179246 | -461.391999 | -461.380916 | -461.379972 | -461.430665 | 37.168 | CCC(=O)OCCOC | CCC(=O)OCCOC | true | CCCCCC(C)CC | 132.159 | 33.126 | 0.586 | 3 | 0 | |
125,680 | 2.49817 | 1.74838 | 1.0417 | 1.9533 | 81.86 | -0.2148 | -0.0356 | 0.1792 | 1,122.7463 | 0.137 | -414.189033 | -414.180623 | -414.179679 | -414.221857 | 31.714 | CC1=NNN=C(C)C1=N | Cc1n[nH]nc(C)c1=N | false | CC1CCCC(C)C1C | N=c1cn[nH]nc1 | 124.147 | 31.7114 | -0.09899 | 3 | 2 |
6,743 | 5.78399 | 0.92773 | 0.83355 | 2.5671 | 70.09 | -0.2388 | -0.0134 | 0.2254 | 1,382.5982 | 0.138398 | -401.008246 | -400.998497 | -400.997553 | -401.044207 | 32.108 | COC=NCC(C)=O | COC=NCC(C)=O | true | CCCCCC(C)C | 115.132 | 31.049 | 0.2501 | 3 | 0 | |
114,568 | 2.58607 | 1.20582 | 0.95777 | 1.8609 | 86.74 | -0.2313 | 0.0197 | 0.2509 | 1,310.8619 | 0.169721 | -365.93793 | -365.92879 | -365.927846 | -365.971803 | 34.801 | CCC1CN2CC12C#C | C#CC12CN1CC2CC | false | CCC1CC2CC12CC | C1CN2CC12 | 121.183 | 36.918 | 0.7138 | 1 | 0 |
91,789 | 2.58628 | 1.63469 | 1.16303 | 3.4728 | 80.27 | -0.2329 | 0.0337 | 0.2666 | 1,119.4365 | 0.171585 | -403.193147 | -403.184242 | -403.183298 | -403.226401 | 33.351 | CN1CC2CC2(C)C1=O | CN1CC2CC2(C)C1=O | true | CC1CC2CC2(C)C1C | O=C1NCC2CC12 | 125.171 | 33.851 | 0.4846 | 1 | 0 |
132,414 | 2.94947 | 1.34205 | 0.92236 | 5.3096 | 70.32 | -0.2605 | -0.0823 | 0.1782 | 1,140.4308 | 0.089637 | -460.781784 | -460.774798 | -460.773854 | -460.813694 | 25.778 | FC1=NC(C=O)=CC=C1 | O=Cc1cccc(F)n1 | false | CCC1CCCC(C)C1 | c1ccncc1 | 125.102 | 29.5825 | 1.0332 | 2 | 0 |
126,935 | 3.35969 | 1.00827 | 0.78502 | 3.0779 | 71.93 | -0.2044 | 0.0097 | 0.2141 | 1,420.3474 | 0.136026 | -455.130742 | -455.121981 | -455.121037 | -455.164787 | 32.09 | CCNC1=CON=C1O | CCNc1conc1O | false | CCCC1CCCC1C | c1cnoc1 | 128.131 | 32.3315 | 0.812 | 4 | 2 |
84,292 | 2.30849 | 1.66998 | 1.23172 | 3.0088 | 77.29 | -0.2412 | -0.0538 | 0.1874 | 1,080.9776 | 0.15806 | -423.067086 | -423.058112 | -423.057168 | -423.100344 | 34.49 | CC1C=CC(=O)C1(C)O | CC1C=CC(=O)C1(C)O | true | CC1CCC(C)C1(C)C | O=C1C=CCC1 | 126.155 | 33.9348 | 0.5124 | 2 | 1 |
76,901 | 2.23259 | 1.7943 | 1.41247 | 2.0727 | 76.33 | -0.2487 | 0.064 | 0.3127 | 1,034.5641 | 0.1844 | -424.222838 | -424.214565 | -424.213621 | -424.255582 | 32.564 | CC1C(O)C2OCCC12 | CC1C(O)C2OCCC12 | true | CC1C(C)C2CCCC12 | C1CC2CCC2O1 | 128.171 | 33.0178 | 0.4021 | 2 | 1 |
111,180 | 1.96887 | 1.71001 | 1.06061 | 3.3242 | 81.63 | -0.2271 | 0.0157 | 0.2428 | 1,177.7474 | 0.159403 | -382.002973 | -381.994539 | -381.993594 | -382.036353 | 31.998 | CCN1C2CC1C2C#N | CCN1C2CC1C2C#N | true | CCC1C2CC1C2CC | C1C2CC1N2 | 122.171 | 33.676 | 0.60258 | 2 | 0 |
19,194 | 3.01426 | 1.98242 | 1.63087 | 1.5891 | 73.71 | -0.2424 | 0.0722 | 0.3145 | 897.9359 | 0.178785 | -348.992775 | -348.98521 | -348.984266 | -349.024035 | 30.256 | CC1C2CCC1C2O | CC1C2CCC1C2O | true | CC1C2CCC1C2C | C1CC2CC1C2 | 112.172 | 31.3848 | 1.0232 | 1 | 1 |
32,955 | 4.02558 | 0.90338 | 0.75096 | 3.2218 | 80.49 | -0.2047 | 0.0372 | 0.242 | 1,536.0945 | 0.159551 | -419.2441 | -419.234655 | -419.233711 | -419.279357 | 33.193 | COCC1=NC=C(C)N1 | COCc1ncc(C)[nH]1 | false | CCCC1CCC(C)C1 | c1c[nH]cn1 | 126.159 | 34.0377 | 0.86452 | 2 | 1 |
103,578 | 3.30072 | 1.06289 | 1.02302 | 3.7937 | 78.28 | -0.2352 | -0.042 | 0.1932 | 1,243.7823 | 0.158258 | -423.061016 | -423.051908 | -423.050964 | -423.095127 | 34.086 | CC1(CO)CC(=O)C=C1 | CC1(CO)C=CC(=O)C1 | false | CCC1(C)CCC(C)C1 | O=C1C=CCC1 | 126.155 | 33.9568 | 0.514 | 2 | 1 |
97,860 | 4.52822 | 0.68178 | 0.63928 | 1.9402 | 81.05 | -0.2483 | 0.0319 | 0.2801 | 1,798.799 | 0.159 | -422.99662 | -422.987134 | -422.986189 | -423.033483 | 32.823 | CCC#CC1COCO1 | CCC#CC1COCO1 | true | CCCCC1CCCC1 | C1COCO1 | 126.155 | 33.759 | 0.7727 | 2 | 0 |
128,403 | 6.50132 | 0.81443 | 0.73639 | 6.5966 | 71.57 | -0.2433 | -0.0544 | 0.1889 | 1,455.3131 | 0.10054 | -466.135451 | -466.127036 | -466.126092 | -466.169997 | 28.419 | CNC=NC1=NON=N1 | CNC=Nc1nnon1 | false | CCCCC1CCCC1 | c1nnon1 | 127.107 | 29.3047 | -0.6562 | 5 | 1 |
35,455 | 2.49547 | 1.44025 | 1.10381 | 5.3415 | 72.26 | -0.2759 | -0.0159 | 0.26 | 1,080.3884 | 0.102092 | -395.706073 | -395.698455 | -395.697511 | -395.738548 | 28.031 | N#CC1CC2NC12C#N | N#CC1CC2NC12C#N | true | CCC1CC2CC12CC | C1CC2NC12 | 119.127 | 28.9877 | -0.23594 | 3 | 1 |
119,313 | 2.35204 | 1.08025 | 0.88309 | 3.1698 | 79.09 | -0.2538 | -0.0295 | 0.2244 | 1,419.9103 | 0.180333 | -424.216696 | -424.206671 | -424.205727 | -424.252758 | 35.237 | CCCC1(COC1)C=O | CCCC1(C=O)COC1 | false | CCCC1(CC)CCC1 | C1COC1 | 128.171 | 34.224 | 1.002 | 2 | 0 |
13,729 | 5.81811 | 0.80288 | 0.76407 | 1.0329 | 73.13 | -0.253 | 0.0934 | 0.3465 | 1,546.1085 | 0.174747 | -386.112629 | -386.103031 | -386.102087 | -386.147921 | 33.211 | COCCC1OC1C | COCCC1OC1C | true | CCCCC1CC1C | C1CO1 | 116.16 | 30.828 | 0.8102 | 2 | 0 |
77,389 | 2.19669 | 1.98468 | 1.25169 | 1.1957 | 71.45 | -0.2212 | 0.0562 | 0.2775 | 1,021.8269 | 0.146543 | -438.987365 | -438.978893 | -438.977949 | -439.019774 | 32.923 | CC12C(O)C3(O)C1NC23 | CC12C(O)C3(O)C1NC23 | true | CC1C2(C)C3CC2C13C | C1C2C3NC2C13 | 127.143 | 29.7753 | -1.5477 | 3 | 3 |
125,049 | 3.3132 | 1.30526 | 0.94257 | 6.696 | 72.01 | -0.2352 | -0.0446 | 0.1906 | 1,154.9165 | 0.10089 | -432.880973 | -432.872438 | -432.871494 | -432.91458 | 30.305 | CC1=C(N)ON=C1C#N | Cc1c(C#N)noc1N | false | CCC1CCC(C)C1C | c1cnoc1 | 123.115 | 30.3674 | 0.4369 | 4 | 1 |
126,469 | 2.91354 | 1.25656 | 0.94664 | 3.4429 | 75.84 | -0.2045 | 0.0207 | 0.2252 | 1,256.6367 | 0.148063 | -435.265991 | -435.256642 | -435.255698 | -435.30029 | 34.461 | CCC1=NOC(N)=C1N | CCc1noc(N)c1N | false | CCC1CCC(C)C1C | c1cnoc1 | 127.147 | 34.7058 | 0.4014 | 4 | 2 |
113,958 | 3.12348 | 0.91323 | 0.83759 | 2.1414 | 83.39 | -0.2164 | 0.0656 | 0.282 | 1,491.2747 | 0.193462 | -404.289975 | -404.280203 | -404.279259 | -404.32536 | 35.999 | OCC1CN1CC1CC1 | OCC1CN1CC1CC1 | true | CCC1CC1CC1CC1 | C1CC1CN1CC1 | 127.187 | 35.1708 | 0.0729 | 2 | 1 |
89,844 | 2.76572 | 1.25899 | 1.07374 | 1.8292 | 84.96 | -0.2535 | 0.0721 | 0.3257 | 1,255.3196 | 0.205737 | -388.294909 | -388.285737 | -388.284792 | -388.328669 | 35.908 | CC1CC2(CO2)CC1C | CC1CC2(CO2)CC1C | true | CC1CC2(CC2)CC1C | C1CCC2(C1)CO2 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
44,326 | 3.45511 | 2.01182 | 1.62603 | 2.6714 | 64.86 | -0.248 | -0.0272 | 0.2208 | 808.1835 | 0.104031 | -432.839955 | -432.834111 | -432.833167 | -432.870112 | 23.792 | N=C1OC2C3N=CN1C23 | N=C1OC2C3N=CN1C32 | false | CC1CC2C3CCC1C32 | N=C1OC2C3N=CN1C32 | 123.115 | 30.5067 | -0.58533 | 3 | 1 |
73,273 | 2.2386 | 1.66273 | 1.29789 | 1.6869 | 84.34 | -0.2388 | 0.0786 | 0.3174 | 1,121.7584 | 0.208065 | -388.299077 | -388.290696 | -388.289752 | -388.331618 | 33.668 | CC12COC1CCCC2 | CC12CCCCC1OC2 | false | CC12CCCCC1CC2 | C1CCC2OCC2C1 | 126.199 | 36.315 | 1.9655 | 1 | 0 |
23,062 | 3.5722 | 1.14395 | 0.9571 | 1.5231 | 77.35 | -0.2246 | -0.0061 | 0.2185 | 1,237.9281 | 0.145673 | -439.00263 | -438.993731 | -438.992787 | -439.036738 | 33.019 | CC(=NO)C12CC1CO2 | CC(=NO)C12CC1CO2 | true | CCC(C)C12CCC1C2 | C1OC2CC12 | 127.143 | 31.6855 | 0.6254 | 3 | 1 |
15,093 | 2.71597 | 1.54759 | 1.09841 | 2.2752 | 63.74 | -0.2598 | 0.0692 | 0.329 | 1,083.6341 | 0.152348 | -422.035492 | -422.026442 | -422.025498 | -422.06939 | 32.184 | OCC(CO)C1CO1 | OCC(CO)C1CO1 | true | CCC(CC)C1CC1 | C1CO1 | 118.132 | 27.4016 | -1.014 | 3 | 2 |
29,230 | 3.22926 | 1.44308 | 0.99738 | 2.6522 | 70.24 | -0.1915 | -0.0369 | 0.1546 | 1,090.4395 | 0.103028 | -470.054091 | -470.04646 | -470.045515 | -470.086095 | 29.39 | OC1=CNC(=N)N=C1O | N=c1nc(O)c(O)c[nH]1 | false | CC1CCC(C)C(C)C1 | N=c1nccc[nH]1 | 127.103 | 27.772 | -0.69963 | 4 | 4 |
65,990 | 2.32723 | 1.56049 | 1.41865 | 2.7391 | 71.38 | -0.2385 | 0.0029 | 0.2413 | 1,031.9249 | 0.146887 | -439.077005 | -439.068419 | -439.067475 | -439.110324 | 31.727 | CC1(COC1=O)N1CC1 | CC1(N2CC2)COC1=O | false | CC1CCC1(C)C1CC1 | O=C1OCC1N1CC1 | 127.143 | 30.937 | -0.3825 | 3 | 0 |
31,862 | 5.13342 | 1.06681 | 0.88818 | 3.081 | 72.2 | -0.2257 | -0.0401 | 0.1855 | 1,241.7307 | 0.113641 | -453.994954 | -453.987111 | -453.986167 | -454.027417 | 28.923 | COC1=NC=C(O)C=N1 | COc1ncc(O)cn1 | false | CCC1CCC(C)CC1 | c1cncnc1 | 126.115 | 30.2488 | 0.1908 | 4 | 1 |
3,711 | 3.73315 | 3.46658 | 1.82171 | 4.6461 | 52.04 | -0.2461 | -0.025 | 0.2211 | 651.9948 | 0.090578 | -356.663387 | -356.656969 | -356.656025 | -356.693521 | 23.165 | CC1=NON=C1N | Cc1nonc1N | false | CC1CCCC1C | c1cnon1 | 99.093 | 23.4474 | -0.03978 | 4 | 1 |
131,844 | 5.75951 | 0.79365 | 0.71441 | 4.5577 | 70.46 | -0.2302 | -0.0081 | 0.222 | 1,509.1321 | 0.124539 | -471.181503 | -471.172968 | -471.172024 | -471.216297 | 30.385 | OCCN=C1NC=NO1 | OCCN=c1[nH]cno1 | false | CCCCC1CCCC1 | N=c1[nH]cno1 | 129.119 | 28.3695 | -1.1043 | 4 | 2 |
63,679 | 4.07329 | 0.72014 | 0.7015 | 4.4417 | 81.16 | -0.2722 | 0.0115 | 0.2837 | 1,684.8577 | 0.18006 | -424.242518 | -424.232331 | -424.231387 | -424.2785 | 36.613 | CC1(C)CC1COC=O | CC1(C)CC1COC=O | true | CCCCC1CC1(C)C | C1CC1 | 128.171 | 33.904 | 1.2055 | 2 | 0 |
56,297 | 7.03194 | 0.48262 | 0.45845 | 4.9188 | 77.46 | -0.255 | 0.0245 | 0.2796 | 2,244.7687 | 0.157961 | -419.268131 | -419.257465 | -419.256521 | -419.306261 | 36.133 | NC(=O)CCCCC#N | N#CCCCCC(N)=O | false | CCCCCCC(C)C | 126.159 | 33.2754 | 0.55568 | 2 | 1 | |
126,885 | 3.34829 | 1.08196 | 0.83045 | 1.0897 | 78.27 | -0.2034 | 0.0048 | 0.2082 | 1,388.854 | 0.146761 | -435.27289 | -435.263307 | -435.262363 | -435.310974 | 32.473 | CCN=C1OC=NN1C | CCN=c1ocnn1C | false | CCCC1CCCC1C | N=c1[nH]nco1 | 127.147 | 31.578 | -0.0663 | 4 | 0 |
117,743 | 2.14334 | 1.27404 | 1.07094 | 4.5841 | 65.62 | -0.2758 | -0.0566 | 0.2192 | 1,182.5608 | 0.121345 | -475.029009 | -475.019383 | -475.018438 | -475.063977 | 33.984 | OCCC(O)(C=O)C#N | N#CC(O)(C=O)CCO | false | CCCC(C)(CC)CC | 129.115 | 28.3296 | -1.17762 | 4 | 2 | |
85,499 | 2.37956 | 1.34924 | 0.97053 | 3.9646 | 73.75 | -0.2508 | -0.0347 | 0.2161 | 1,218.8305 | 0.14712 | -439.143827 | -439.135095 | -439.134151 | -439.177919 | 31.83 | CC1CC(=O)CN1C=O | CC1CC(=O)CN1C=O | true | CCC1CC(C)CC1C | O=C1CCNC1 | 127.143 | 31.856 | -0.1939 | 2 | 0 |
25,207 | 2.57343 | 1.83446 | 1.12137 | 3.6841 | 72.59 | -0.2519 | -0.1037 | 0.1482 | 999.3242 | 0.08934 | -452.742103 | -452.734627 | -452.733683 | -452.775846 | 26.738 | N=C1OC=CN=CC1=O | N=c1occncc1=O | false | CC1CCCCCC1C | N=c1occncc1=O | 124.099 | 28.6277 | -0.48573 | 4 | 1 |
81,889 | 2.97924 | 1.20978 | 1.02036 | 3.1292 | 84.39 | -0.242 | -0.0221 | 0.2199 | 1,251.3532 | 0.181201 | -387.084359 | -387.075035 | -387.074091 | -387.118094 | 35.151 | CC1C2CC2(C=O)C1C | CC1C(C)C2(C=O)CC12 | false | CCC12CC1C(C)C2C | C1CC2CC12 | 124.183 | 34.932 | 1.4774 | 1 | 0 |
95,046 | 2.16681 | 1.95113 | 1.23402 | 4.1371 | 73.94 | -0.2666 | 0.011 | 0.2776 | 1,050.1232 | 0.161114 | -423.080832 | -423.073063 | -423.072119 | -423.113056 | 30.276 | CC1CCC2OC(=O)C12 | CC1CCC2OC(=O)C12 | true | CC1CCC2CC(C)C12 | O=C1OC2CCCC12 | 126.155 | 31.768 | 0.9579 | 2 | 0 |
1,102 | 3.31871 | 2.42975 | 2.02271 | 5.0399 | 56.21 | -0.2472 | 0.0241 | 0.2713 | 729.6326 | 0.13588 | -362.957353 | -362.949399 | -362.948455 | -362.989148 | 29.265 | CC(C)([NH3+])C([O-])=O | CC(C)([NH3+])C(=O)[O-] | false | CC(C)C(C)(C)C | 103.121 | 21.9741 | -2.2432 | 2 | 1 | |
27,680 | 2.77287 | 1.34117 | 0.90976 | 6.205 | 80.18 | -0.2069 | -0.0203 | 0.1866 | 1,215.5357 | 0.112999 | -416.862318 | -416.853766 | -416.852822 | -416.895499 | 31.229 | CC1=C(OC(N)=C1)C#N | Cc1cc(N)oc1C#N | false | CCC1CC(C)CC1C | c1ccoc1 | 122.127 | 32.5724 | 1.0419 | 3 | 1 |
92,413 | 2.15417 | 1.54768 | 1.20311 | 2.8483 | 83.24 | -0.2429 | -0.0238 | 0.2191 | 1,151.7558 | 0.182094 | -387.082416 | -387.073578 | -387.072634 | -387.11617 | 33.591 | CC1CC2CCC12C=O | CC1CC2CCC12C=O | true | CCC12CCC1CC2C | C1CC2CCC12 | 124.183 | 35.002 | 1.6215 | 1 | 0 |
100,104 | 2.55265 | 0.94593 | 0.89184 | 3.2221 | 85.64 | -0.2439 | 0.056 | 0.2999 | 1,527.4657 | 0.225816 | -426.641815 | -426.630322 | -426.629378 | -426.677852 | 43.377 | CCC(C)(O)CC(C)O | CCC(C)(O)CC(C)O | true | CCC(C)(C)CC(C)C | 132.203 | 37.2126 | 0.9183 | 2 | 2 | |
34,090 | 3.43948 | 1.51757 | 1.30702 | 1.2218 | 77.32 | -0.2344 | 0.0396 | 0.274 | 990.8278 | 0.136654 | -384.622334 | -384.6152 | -384.614256 | -384.653592 | 29.132 | C#CC12CC3C(OC1)C23 | C#CC12COC3C(C1)C32 | false | CCC12CCC3C(C1)C32 | C1OC2C3CC1C32 | 120.151 | 32.603 | 0.6545 | 1 | 0 |
98,183 | 2.88434 | 0.94973 | 0.86672 | 2.3734 | 89.07 | -0.2351 | -0.0062 | 0.2289 | 1,537.1916 | 0.22523 | -389.526676 | -389.514935 | -389.513991 | -389.563992 | 42.713 | CCC(=O)C(C)(C)CC | CCC(=O)C(C)(C)CC | true | CCC(C)C(C)(C)CC | 128.215 | 39.37 | 2.4017 | 1 | 0 | |
28,971 | 2.96276 | 1.54033 | 1.0198 | 2.2352 | 83.5 | -0.2504 | -0.0518 | 0.1986 | 1,102.8906 | 0.113001 | -379.702572 | -379.694552 | -379.693608 | -379.735453 | 29.445 | CC1=NC=NC=C1C#C | C#Cc1cncnc1C | false | CCC1CCCCC1C | c1cncnc1 | 118.139 | 34.704 | 0.76632 | 2 | 0 |
68,565 | 2.66445 | 1.61117 | 1.24632 | 4.3123 | 77.87 | -0.2313 | -0.0091 | 0.2222 | 1,045.9368 | 0.147466 | -401.925255 | -401.917393 | -401.916449 | -401.957488 | 30.766 | CC12CC(C=C1)N2C=O | CC12C=CC(C1)N2C=O | false | CCC1C2CCC1(C)C2 | C1=CC2CC1N2 | 123.155 | 33.853 | 0.5456 | 1 | 0 |
116,525 | 3.03323 | 0.93616 | 0.76369 | 4.9473 | 75.77 | -0.2395 | -0.1017 | 0.1377 | 1,479.1193 | 0.1332 | -455.162428 | -455.15226 | -455.151316 | -455.198975 | 34.947 | CCN=C(N)C(=O)C=O | CCN=C(N)C(=O)C=O | true | CCCC(C)C(C)CC | 128.131 | 33.2344 | -0.8685 | 3 | 1 | |
33,254 | 5.45616 | 0.75201 | 0.68355 | 2.6878 | 75.41 | -0.1865 | 0.0341 | 0.2205 | 1,602.5471 | 0.148479 | -439.091613 | -439.082882 | -439.081938 | -439.125833 | 32.144 | OCCNC1=COC=C1 | OCCNc1ccoc1 | false | CCCCC1CCCC1 | c1ccoc1 | 127.143 | 34.2835 | 0.6838 | 3 | 2 |
35,853 | 2.06485 | 1.6981 | 1.16612 | 0.6776 | 87.41 | -0.2545 | 0.0527 | 0.3073 | 1,152.4741 | 0.183024 | -349.924384 | -349.915704 | -349.91476 | -349.958327 | 34.169 | C#CC1CCCC11CC1 | C#CC1CCCC12CC2 | false | CCC1CCCC12CC2 | C1CCC2(C1)CC2 | 120.195 | 37.841 | 2.1999 | 0 | 0 |
91,807 | 2.59273 | 1.42822 | 1.21134 | 2.9371 | 81.36 | -0.24 | 0.0665 | 0.3066 | 1,161.1954 | 0.194992 | -404.34632 | -404.337344 | -404.3364 | -404.379581 | 35.46 | CC1CC2NC2(C)C1O | CC1CC2NC2(C)C1O | true | CC1CC2CC2(C)C1C | C1CC2NC2C1 | 127.187 | 35.1165 | 0.1176 | 2 | 2 |
86,069 | 2.23353 | 1.26887 | 0.83834 | 3.7954 | 89.15 | -0.2405 | -0.0482 | 0.1923 | 1,405.8376 | 0.181568 | -387.137113 | -387.127604 | -387.12666 | -387.17141 | 35.227 | CC1CC(C)=C(C1)C=O | CC1=C(C=O)CC(C)C1 | false | CCC1CC(C)CC1C | C1=CCCC1 | 124.183 | 37.162 | 1.9317 | 1 | 0 |
128,499 | 2.8234 | 1.18095 | 0.83706 | 2.8581 | 68.51 | -0.2657 | -0.0842 | 0.1815 | 1,271.725 | 0.086194 | -489.900927 | -489.891703 | -489.890759 | -489.93592 | 30.151 | COC1=C(C=O)N=NO1 | COc1onnc1C=O | false | CCC1CCCC1CC | c1conn1 | 128.087 | 26.2375 | -0.1093 | 5 | 0 |
12,495 | 3.38707 | 1.93388 | 1.3298 | 2.665 | 61.2 | -0.2391 | -0.0259 | 0.2132 | 897.8043 | 0.130938 | -420.877321 | -420.870071 | -420.869127 | -420.909582 | 26.713 | O=C1COCCOC1 | O=C1COCCOC1 | true | CC1CCCCCC1 | O=C1COCCOC1 | 116.116 | 26.645 | -0.3977 | 3 | 0 |
122,448 | 4.58086 | 0.64087 | 0.60855 | 2.3584 | 84.67 | -0.2511 | 0.0874 | 0.3385 | 1,961.6577 | 0.201661 | -425.411536 | -425.400356 | -425.399412 | -425.44874 | 39.49 | CCOCC1OC1(C)C | CCOCC1OC1(C)C | true | CCCCC1CC1(C)C | C1CO1 | 130.187 | 35.445 | 1.2003 | 2 | 0 |
98,240 | 2.63151 | 1.13834 | 0.91179 | 0.9822 | 71.12 | -0.2498 | -0.0335 | 0.2164 | 1,323.0334 | 0.145214 | -476.28086 | -476.270735 | -476.269791 | -476.316733 | 35.349 | CNC(=O)C(O)C(C)=O | CNC(=O)C(O)C(C)=O | true | CCC(C)C(C)C(C)C | 131.131 | 30.7545 | -1.3177 | 3 | 2 | |
51,539 | 6.39197 | 0.69379 | 0.67213 | 3.2245 | 73.95 | -0.2503 | 0.0126 | 0.2629 | 1,612.668 | 0.135912 | -455.173882 | -455.164742 | -455.163798 | -455.21053 | 30.944 | O=CNC1CN(C1)C=O | O=CNC1CN(C=O)C1 | false | CCCC1CC(CC)C1 | C1CNC1 | 128.131 | 30.6247 | -1.427 | 2 | 1 |
81,897 | 3.28005 | 1.28172 | 1.07519 | 2.0499 | 66.38 | -0.2593 | -0.0478 | 0.2116 | 1,100.1798 | 0.1238 | -474.979898 | -474.971787 | -474.970843 | -475.012553 | 30.558 | OC1C2NC2(C=O)C1O | O=CC12NC1C(O)C2O | false | CCC12CC1C(C)C2C | C1CC2NC12 | 129.115 | 27.7323 | -2.3687 | 4 | 3 |
33,887 | 3.48773 | 1.52176 | 1.32658 | 2.9692 | 73.25 | -0.2594 | 0.0043 | 0.2637 | 962.5578 | 0.127969 | -396.869295 | -396.862739 | -396.861795 | -396.900197 | 26.672 | N#CC12NC1C1CC2N1 | N#CC12NC1C1CC2N1 | true | CCC12CC1C1CC2C1 | C1C2NC1C1NC21 | 121.143 | 30.5964 | -1.03532 | 3 | 2 |
84,379 | 1.98459 | 1.82629 | 1.21403 | 1.7095 | 83.41 | -0.249 | 0.0135 | 0.2624 | 1,122.9916 | 0.182809 | -387.088174 | -387.079409 | -387.078464 | -387.122187 | 34.526 | CC1C=CC(O)C11CC1 | CC1C=CC(O)C12CC2 | false | CC1CCC(C)C12CC2 | C1=CCC2(C1)CC2 | 124.183 | 35.9778 | 1.3334 | 1 | 1 |
3,005 | 7.0961 | 1.51216 | 1.39259 | 3.8854 | 58.71 | -0.2429 | -0.0077 | 0.2352 | 878.3874 | 0.123673 | -345.649552 | -345.64196 | -345.641016 | -345.681662 | 26.611 | OCC(=O)C1CC1 | O=C(CO)C1CC1 | false | CCC(C)C1CC1 | C1CC1 | 100.117 | 24.8168 | -0.0422 | 2 | 1 |
37,562 | 3.72191 | 1.64741 | 1.41331 | 1.4034 | 79.2 | -0.2342 | 0.089 | 0.3232 | 963.8369 | 0.161466 | -385.793921 | -385.787335 | -385.786391 | -385.824702 | 27.688 | C1CC2C3C4CC3C24O1 | C1CC2C3C4CC3C24O1 | true | C1CC2C3C4CC3C24C1 | C1CC2C3C4CC3C24O1 | 122.167 | 31.877 | 1.0412 | 1 | 0 |
102,394 | 1.83085 | 1.5333 | 1.11462 | 4.0693 | 68.28 | -0.2733 | 0.0127 | 0.286 | 1,171.9294 | 0.144937 | -476.200936 | -476.190683 | -476.189739 | -476.235982 | 36.434 | COC(CO)(CO)C#N | COC(C#N)(CO)CO | false | CCC(CC)(CC)CC | 131.131 | 29.5246 | -1.12022 | 4 | 2 | |
113,943 | 4.3163 | 0.70659 | 0.67568 | 2.1208 | 83.23 | -0.2296 | 0.0851 | 0.3146 | 1,753.6791 | 0.192902 | -404.292102 | -404.282286 | -404.281342 | -404.327942 | 35.548 | CCC1CN1CC1CO1 | CCC1CN1CC1CO1 | true | CCC1CC1CC1CC1 | C1OC1CN1CC1 | 127.187 | 35.392 | 0.4794 | 2 | 0 |
99,343 | 3.59115 | 0.71814 | 0.60528 | 3.1064 | 76.72 | -0.2456 | 0.0195 | 0.2651 | 1,782.2825 | 0.144387 | -439.066438 | -439.055772 | -439.054828 | -439.104034 | 35.88 | CNC(=O)COCC#C | C#CCOCC(=O)NC | false | CCCCCC(C)CC | 127.143 | 33.7187 | -0.6178 | 2 | 1 | |
55,484 | 2.00029 | 0.95721 | 0.65078 | 2.4587 | 83.88 | -0.1777 | -0.0055 | 0.1721 | 1,610.4124 | 0.108602 | -453.971495 | -453.960369 | -453.959425 | -454.010784 | 36.591 | NC(=[NH2+])C#CCC([O-])=O | NC(=[NH2+])C#CCC(=O)[O-] | false | CC(C)CCCC(C)C | 126.115 | 28.5198 | -3.7539 | 2 | 2 | |
21,141 | 7.09521 | 1.36491 | 1.15416 | 3.1029 | 59.02 | -0.2281 | 0.0241 | 0.2523 | 983.9802 | 0.095125 | -431.902577 | -431.894939 | -431.893995 | -431.9351 | 26.705 | CN=C1ON=C(N)O1 | CN=c1onc(N)o1 | false | CCC1CCC(C)C1 | N=c1ocno1 | 115.092 | 24.6684 | -0.6197 | 5 | 1 |
72,779 | 2.43851 | 1.79315 | 1.36837 | 2.1812 | 73.83 | -0.2333 | -0.0292 | 0.2041 | 984.8486 | 0.136886 | -418.000165 | -417.992311 | -417.991367 | -418.032381 | 29.955 | CC12CNC1=NCC2=O | CC12CNC1=NCC2=O | true | CC1CCC2CCC12C | O=C1CN=C2NCC12 | 124.143 | 33.4187 | -0.4229 | 3 | 1 |
4,268 | 3.79666 | 1.95936 | 1.30291 | 7.485 | 66.61 | -0.2266 | -0.0207 | 0.2059 | 887.9444 | 0.108828 | -378.788913 | -378.781852 | -378.780908 | -378.820498 | 25.87 | CC1=NC(=O)C=CN1 | Cc1nc(=O)cc[nH]1 | false | CC1CCCC(C)C1 | O=c1cc[nH]cn1 | 110.116 | 29.5947 | 0.07832 | 2 | 1 |
62,186 | 5.25826 | 0.62581 | 0.57747 | 1.2244 | 74.69 | -0.3034 | -0.0066 | 0.2968 | 1,808.5642 | 0.134104 | -418.021348 | -418.011363 | -418.010419 | -418.057641 | 33.684 | CC(COCC#N)C#N | CC(C#N)COCC#N | false | CCCCCC(C)CC | 124.143 | 31.209 | 0.68626 | 3 | 0 | |
126,203 | 2.07642 | 1.5975 | 0.95432 | 2.3207 | 74.37 | -0.2745 | -0.0457 | 0.2288 | 1,188.0259 | 0.113123 | -416.829651 | -416.821461 | -416.820517 | -416.863428 | 29.024 | CCC1=C(C=NO1)C#N | CCc1oncc1C#N | false | CCC1CCCC1CC | c1cnoc1 | 122.127 | 30.596 | 1.10868 | 3 | 0 |
84,748 | 2.16877 | 1.85239 | 1.1348 | 3.0865 | 78.08 | -0.2103 | 0.0153 | 0.2256 | 1,107.1817 | 0.160511 | -419.265744 | -419.256735 | -419.255791 | -419.299772 | 33.335 | CC1C=CNC(=O)N1C | CC1C=CNC(=O)N1C | true | CC1CCCC(C)C1C | O=C1NC=CCN1 | 126.159 | 34.8967 | 0.5436 | 1 | 1 |
60,673 | 2.07843 | 1.45306 | 1.19045 | 1.328 | 73.35 | -0.2662 | -0.0559 | 0.2103 | 1,120.6598 | 0.134017 | -417.997191 | -417.987734 | -417.986789 | -418.031938 | 33.323 | CC(C=O)(C#N)C1CN1 | CC(C#N)(C=O)C1CN1 | false | CCC(C)(CC)C1CC1 | C1CN1 | 124.143 | 31.5747 | -0.31302 | 3 | 1 |
86,184 | 2.19668 | 1.46498 | 1.30831 | 2.477 | 81.3 | -0.2359 | 0.0653 | 0.3012 | 1,167.6296 | 0.203967 | -425.447486 | -425.437431 | -425.436487 | -425.481851 | 38.767 | CC1CC(O)C(C)(C)O1 | CC1CC(O)C(C)(C)O1 | true | CC1CC(C)C(C)(C)C1 | C1CCOC1 | 130.187 | 35.2498 | 0.9347 | 2 | 1 |
87,095 | 2.96601 | 1.16658 | 0.9764 | 4.964 | 72.13 | -0.2875 | -0.0843 | 0.2033 | 1,203.0822 | 0.121335 | -437.890743 | -437.881208 | -437.880264 | -437.92551 | 33.682 | CC1(CC1O)C(=O)C#N | CC1(C(=O)C#N)CC1O | false | CCC(C)C1(C)CC1C | C1CC1 | 125.127 | 29.3508 | -0.15002 | 3 | 1 |
115,112 | 2.84287 | 1.12943 | 0.89034 | 0.1687 | 92.9 | -0.2329 | 0.0223 | 0.2552 | 1,407.4012 | 0.206698 | -351.168925 | -351.159588 | -351.158644 | -351.203654 | 35.562 | CCC1CC=CCC=C1 | CCC1C=CCC=CC1 | false | CCC1CCCCCC1 | C1=CCCC=CC1 | 122.211 | 41.295 | 2.9188 | 0 | 0 |
109,938 | 2.39768 | 1.30727 | 0.96317 | 1.274 | 82.58 | -0.2393 | 0.076 | 0.3152 | 1,296.8145 | 0.193771 | -404.305969 | -404.296336 | -404.295392 | -404.340425 | 36.352 | CC1CC2(CN2)C1CO | CC1CC2(CN2)C1CO | true | CCC1C(C)CC12CC2 | C1CC2(C1)CN2 | 127.187 | 35.0905 | -0.0233 | 2 | 2 |
90,406 | 2.16086 | 1.5216 | 1.29918 | 1.4379 | 86.07 | -0.2332 | 0.069 | 0.3022 | 1,168.2978 | 0.203811 | -388.272424 | -388.262432 | -388.261488 | -388.306108 | 38.884 | CC1CC2C(C)(O)C12C | CC1CC2C(C)(O)C12C | true | CC1CC2C(C)(C)C12C | C1CC2CC12 | 126.199 | 36.0018 | 1.4133 | 1 | 1 |
60,338 | 2.89965 | 0.72733 | 0.68241 | 1.313 | 92.8 | -0.2597 | 0.0654 | 0.3251 | 1,868.9351 | 0.248393 | -390.713043 | -390.700969 | -390.700024 | -390.750166 | 45.132 | CC(C)CCC(C)(C)O | CC(C)CCC(C)(C)O | true | CC(C)CCC(C)(C)C | 130.231 | 40.3698 | 2.1935 | 1 | 1 | |
87,712 | 2.31911 | 1.3216 | 1.177 | 1.7479 | 78.52 | -0.2366 | 0.0683 | 0.3049 | 1,189.6543 | 0.180639 | -424.193857 | -424.183991 | -424.183047 | -424.228882 | 36.782 | CC1CC2(CC2O)C1O | CC1CC2(CC2O)C1O | true | CC1CC2(CC2C)C1C | C1CC2(C1)CC2 | 128.171 | 32.8446 | 0.1381 | 2 | 2 |
62,913 | 2.89305 | 1.56033 | 1.20421 | 3.5829 | 74.08 | -0.2443 | 0.006 | 0.2503 | 1,053.0345 | 0.146558 | -439.034073 | -439.025818 | -439.024874 | -439.066538 | 32.093 | CC1(O)C2CC1N2C=O | CC1(O)C2CC1N2C=O | true | CCC1C2CC1C2(C)C | C1C2CC1N2 | 127.143 | 30.7198 | -0.6497 | 2 | 1 |
94,772 | 3.65244 | 1.13073 | 0.99527 | 2.6466 | 81.41 | -0.2529 | -0.0261 | 0.2268 | 1,246.7325 | 0.171661 | -403.159609 | -403.151134 | -403.15019 | -403.192572 | 32.598 | CC1CCC2(NC12)C=O | CC1CCC2(C=O)NC12 | false | CCC12CCC(C)C1C2 | C1CC2NC2C1 | 125.171 | 34.1167 | 0.3258 | 2 | 1 |
60,845 | 2.36121 | 1.22685 | 1.07155 | 4.2972 | 72 | -0.2386 | -0.0116 | 0.227 | 1,219.7062 | 0.155172 | -460.149113 | -460.138956 | -460.138011 | -460.184175 | 36.992 | CC(C=O)C1(O)CC1O | CC(C=O)C1(O)CC1O | true | CCC(C)C1(C)CC1C | C1CC1 | 130.143 | 30.8016 | -0.6829 | 3 | 2 |
26,277 | 3.58175 | 1.21962 | 0.99083 | 1.5224 | 77.38 | -0.2567 | -0.0575 | 0.1992 | 1,188.9747 | 0.137389 | -418.057376 | -418.049354 | -418.048409 | -418.090653 | 29.994 | CC(O)C1=CN=CC=N1 | CC(O)c1cnccn1 | false | CC(C)C1CCCCC1 | c1cnccn1 | 124.143 | 32.6658 | 0.5299 | 3 | 1 |
74,508 | 3.7976 | 1.26607 | 1.07602 | 1.9686 | 73.32 | -0.2225 | 0.0365 | 0.2591 | 1,102.6938 | 0.112541 | -416.77546 | -416.767709 | -416.766765 | -416.807352 | 30.638 | NC1=NC2(CC2O1)C#C | C#CC12CC1OC(N)=N2 | false | CCC12CC(C)CC1C2 | C1=NC2CC2O1 | 122.127 | 32.6764 | -0.5244 | 3 | 1 |
52,749 | 2.84738 | 0.82214 | 0.65934 | 5.9992 | 80.29 | -0.2594 | -0.0446 | 0.2148 | 1,646.8329 | 0.120743 | -400.745752 | -400.735336 | -400.734391 | -400.784381 | 33.963 | CC#CC(CC#N)C=O | CC#CC(C=O)CC#N | false | CCCC(CC)CCC | 121.139 | 33.234 | 0.73848 | 2 | 0 | |
15,879 | 2.53169 | 1.91198 | 1.21635 | 3.5004 | 65.98 | -0.2354 | -0.0336 | 0.2018 | 997.8971 | 0.140363 | -400.971189 | -400.962773 | -400.961829 | -401.00435 | 30.188 | CN1CC(O)C1C=O | CN1CC(O)C1C=O | true | CCC1C(C)CC1C | C1CNC1 | 115.132 | 28.4888 | -1.1398 | 3 | 1 |
61,674 | 4.47527 | 0.78857 | 0.75857 | 5.9799 | 77.64 | -0.2493 | 0.0206 | 0.2699 | 1,526.9778 | 0.159501 | -419.186206 | -419.177145 | -419.176201 | -419.220869 | 32.811 | OC(CN1CCC1)C#N | N#CC(O)CN1CCC1 | false | CCC(C)CC1CCC1 | C1CNC1 | 126.159 | 32.6768 | -0.42342 | 3 | 1 |
94,236 | 2.86556 | 1.03216 | 0.96056 | 4.2651 | 79.73 | -0.267 | 0.0105 | 0.2775 | 1,348.4474 | 0.18028 | -424.250771 | -424.241033 | -424.240089 | -424.285192 | 36.115 | CC1CCC1(C)OC=O | CC1CCC1(C)OC=O | true | CCCC1(C)CCC1C | C1CCC1 | 128.171 | 33.952 | 1.348 | 2 | 0 |
86,420 | 2.28434 | 1.52917 | 1.08945 | 0.2271 | 91.52 | -0.2746 | 0.0764 | 0.351 | 1,252.861 | 0.231031 | -352.372025 | -352.363011 | -352.362066 | -352.40535 | 36.084 | CC1CC(C)C2CCC12 | CC1CC(C)C2CCC12 | true | CC1CC(C)C2CCC12 | C1CC2CCC2C1 | 124.227 | 39.159 | 2.6885 | 0 | 0 |
104,829 | 1.85845 | 1.57756 | 1.33981 | 3.1212 | 71.11 | -0.2604 | -0.0019 | 0.2586 | 1,120.7065 | 0.15733 | -460.178539 | -460.168947 | -460.168003 | -460.213055 | 34.227 | CCC1(COC1=O)OC | CCC1(OC)COC1=O | false | CCC1(CC)CCC1C | O=C1CCO1 | 130.143 | 30.99 | 0.3384 | 3 | 0 |
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