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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
6,683 | 7.65518 | 0.72516 | 0.68743 | 18.6915 | 90.78 | -0.1521 | -0.0755 | 0.0766 | 1,549.8064 | 0.128928 | -417.034102 | -417.024885 | -417.023941 | -417.069396 | 31.632 | [O-]C(=O)CCNC=[NH2+] | [NH2+]=CNCCC(=O)[O-] | false | CCCCCC(C)C | 116.12 | 25.6161 | -3.4966 | 2 | 2 | |
99,888 | 2.29599 | 1.34119 | 1.19076 | 2.1786 | 75.64 | -0.26 | 0.0174 | 0.2774 | 1,157.4616 | 0.157522 | -419.184097 | -419.174347 | -419.173403 | -419.218451 | 35.698 | CC(CO)(C#N)N1CC1 | CC(C#N)(CO)N1CC1 | false | CCC(C)(CC)C1CC1 | C1CN1 | 126.159 | 32.6768 | -0.42342 | 3 | 1 |
39,749 | 3.15801 | 1.69322 | 1.51117 | 2.472 | 77.91 | -0.2259 | 0.0738 | 0.2997 | 949.363 | 0.162488 | -382.003687 | -381.996898 | -381.995954 | -382.034591 | 28.297 | C1NC11C2C3C1CCN23 | C1CN2C3C1C1(CN1)C32 | false | C1CC2C3C1C3C21CC1 | C1CN2C3C1C1(CN1)C32 | 122.171 | 33.1227 | -0.5853 | 2 | 1 |
62,035 | 4.01773 | 0.65909 | 0.61334 | 1.9606 | 85.63 | -0.2589 | 0.0555 | 0.3144 | 1,843.8787 | 0.179707 | -387.037958 | -387.027642 | -387.026698 | -387.07437 | 37.171 | CC(CCC1CO1)C#C | C#CC(C)CCC1CO1 | false | CCC(C)CCC1CC1 | C1CO1 | 124.183 | 36.971 | 1.4347 | 1 | 0 |
18,636 | 3.32739 | 2.06613 | 1.78266 | 2.792 | 57.33 | -0.2494 | -0.0268 | 0.2225 | 768.4236 | 0.106935 | -419.666719 | -419.659905 | -419.658961 | -419.697912 | 25.528 | OC1C2OCC(=O)C12 | O=C1COC2C(O)C12 | false | CC1CCC2C(C)C12 | O=C1COC2CC12 | 114.1 | 24.2438 | -1.055 | 3 | 1 |
45,134 | 2.73062 | 1.54828 | 1.0712 | 3.4642 | 78.23 | -0.2398 | -0.0506 | 0.1892 | 1,105.5036 | 0.150224 | -401.951604 | -401.944161 | -401.943217 | -401.983542 | 29.507 | O=C1CC2NC2CC=C1 | O=C1C=CCC2NC2C1 | false | CC1CCCC2CC2C1 | O=C1C=CCC2NC2C1 | 123.155 | 34.0927 | 0.2459 | 2 | 1 |
10,640 | 2.50145 | 1.86798 | 1.31185 | 5.1952 | 70.01 | -0.2252 | 0.0314 | 0.2566 | 985.2412 | 0.142525 | -360.022722 | -360.014106 | -360.013162 | -360.055575 | 31.626 | CNC1(CC1N)C#N | CNC1(C#N)CC1N | false | CCC1(CC)CC1C | C1CC1 | 111.148 | 29.9961 | -0.80082 | 3 | 2 |
20,354 | 6.04428 | 1.47035 | 1.3041 | 3.0805 | 68.76 | -0.2387 | -0.0071 | 0.2316 | 931.7265 | 0.120437 | -362.648945 | -362.642349 | -362.641404 | -362.680236 | 24.739 | C1CC1C1=CC=NO1 | c1cc(C2CC2)on1 | false | C1CCC(C2CC2)C1 | c1cc(C2CC2)on1 | 109.128 | 28.478 | 1.552 | 2 | 0 |
97,233 | 3.2714 | 1.28368 | 1.0219 | 2.5195 | 72.73 | -0.2533 | 0.0037 | 0.257 | 1,170.4489 | 0.136829 | -455.146036 | -455.137578 | -455.136634 | -455.180339 | 30.071 | CN=C1CN=COCO1 | CN=C1CN=COCO1 | true | CCC1CCCCCC1 | N=C1CN=COCO1 | 128.131 | 33.755 | 0.0473 | 4 | 0 |
25,191 | 2.44945 | 1.91876 | 1.29861 | 5.2099 | 69.21 | -0.2658 | -0.0793 | 0.1865 | 940.4164 | 0.090156 | -452.769237 | -452.762047 | -452.761103 | -452.801304 | 26.326 | N=C1N=CC=COC1=O | N=c1ncccoc1=O | false | CC1CCCCCC1C | N=c1ncccoc1=O | 124.099 | 28.6277 | -0.48573 | 4 | 1 |
24,579 | 3.60755 | 1.64611 | 1.14615 | 3.5856 | 79.02 | -0.2119 | 0.0127 | 0.2246 | 1,025.8002 | 0.140261 | -380.928108 | -380.921272 | -380.920328 | -380.959538 | 26.894 | C1C=CCC2=NC=CN12 | C1=CCn2ccnc2C1 | false | C1CCC2CCCC2C1 | C1=CCn2ccnc2C1 | 120.155 | 35.071 | 0.9954 | 2 | 0 |
56,793 | 2.9961 | 1.21189 | 0.95538 | 3.9944 | 73.59 | -0.2612 | 0.0013 | 0.2625 | 1,239.8949 | 0.136651 | -418.042322 | -418.033503 | -418.032559 | -418.077016 | 30.799 | CC(C#N)C1=NCCO1 | CC(C#N)C1=NCCO1 | true | CCC(C)C1CCCC1 | C1=NCCO1 | 124.143 | 33.031 | 0.57478 | 3 | 0 |
84,451 | 2.73071 | 1.55696 | 1.2529 | 1.613 | 83.6 | -0.2403 | 0.0185 | 0.2588 | 1,106.6289 | 0.182919 | -387.092129 | -387.083596 | -387.082651 | -387.124828 | 33.336 | CC1C=CC2(C)COC12 | CC1C=CC2(C)COC12 | true | CC1CCC2(C)CCC12 | C1=CC2COC2C1 | 124.183 | 36.151 | 1.5974 | 1 | 0 |
113,953 | 3.05583 | 0.99239 | 0.85878 | 1.4205 | 79.97 | -0.2308 | 0.0759 | 0.3066 | 1,438.422 | 0.180187 | -424.162757 | -424.153108 | -424.152163 | -424.198619 | 35.208 | COC1CC1OC1CC1 | COC1CC1OC1CC1 | true | CCC1CC1CC1CC1 | C1CC1OC1CC1 | 128.171 | 33.309 | 0.9527 | 2 | 0 |
63,239 | 2.25485 | 1.69249 | 1.2283 | 3.3958 | 81.53 | -0.2382 | 0.0149 | 0.2531 | 1,103.9771 | 0.171571 | -403.204072 | -403.195033 | -403.194089 | -403.237873 | 34.33 | CC1(C)C=CCNC1=O | CC1(C)C=CCNC1=O | true | CC1CCCCC1(C)C | O=C1CC=CCN1 | 125.171 | 35.9307 | 0.6986 | 1 | 1 |
41,549 | 3.352 | 1.92654 | 1.74403 | 0.9267 | 73.25 | -0.1959 | 0.0732 | 0.2692 | 851.0777 | 0.150848 | -401.877685 | -401.871608 | -401.870664 | -401.907825 | 26.022 | C1CN2C3C4OC(C34)C12 | C1CN2C1C1OC3C1C32 | false | C1CC2C1C1CC3C2C13 | C1CN2C1C1OC3C1C32 | 123.155 | 31.05 | -0.1599 | 2 | 0 |
42,668 | 2.60536 | 1.92886 | 1.76593 | 3.0643 | 67.31 | -0.222 | -0.017 | 0.205 | 853.748 | 0.127594 | -437.879124 | -437.872715 | -437.871771 | -437.90992 | 25.895 | O=C1C2C3NC1COC23 | O=C1C2COC3C(N2)C13 | false | CC1C2CCC3C(C2)C13 | O=C1C2COC3C(N2)C13 | 125.127 | 28.9487 | -1.0755 | 3 | 1 |
14,714 | 9.74423 | 0.5779 | 0.55298 | 5.5765 | 83.96 | -0.2818 | -0.0355 | 0.2463 | 1,934.4015 | 0.141131 | -326.729055 | -326.719834 | -326.71889 | -326.763909 | 31.564 | CCCCC#CC#N | CCCCC#CC#N | true | CCCCCCCC | 107.156 | 32.914 | 1.70358 | 1 | 0 | |
42,490 | 6.2081 | 0.57642 | 0.53258 | 3.1007 | 77.07 | -0.2726 | -0.0891 | 0.1835 | 1,923.5523 | 0.120896 | -400.737959 | -400.728058 | -400.727114 | -400.774279 | 33.83 | O=C(CCCC#C)C#N | C#CCCCC(=O)C#N | false | CCCCCC(C)CC | 121.139 | 33.304 | 0.88258 | 2 | 0 | |
67,765 | 2.58587 | 2.09646 | 1.70518 | 1.3131 | 76.94 | -0.2299 | 0.0075 | 0.2373 | 866.8267 | 0.137053 | -384.680783 | -384.673762 | -384.672818 | -384.712153 | 28.859 | OC12C=CC3C(C=C1)C23 | OC12C=CC3C(C=C1)C32 | false | CC12CCC3C(CC1)C32 | C1=CC2C3C=CC1C23 | 120.151 | 33.6998 | 0.7193 | 1 | 1 |
23,896 | 5.16736 | 0.8784 | 0.86516 | 1.725 | 46.69 | -0.2961 | -0.0972 | 0.199 | 1,215.5933 | 0.043102 | -527.665598 | -527.657917 | -527.656973 | -527.700447 | 24.512 | FC(F)(F)C#CC=O | O=CC#CC(F)(F)F | false | CCCCC(C)(C)C | 122.045 | 19.895 | 0.751 | 1 | 0 | |
52,250 | 4.79866 | 0.83314 | 0.768 | 3.6648 | 77.22 | -0.2453 | 0.0326 | 0.2778 | 1,477.3467 | 0.160489 | -419.182132 | -419.17359 | -419.172646 | -419.216703 | 31.419 | O=CNCC1CC2CN12 | O=CNCC1CC2CN12 | true | CCCCC1CC2CC12 | C1CN2CC12 | 126.159 | 32.9657 | -0.8111 | 2 | 1 |
9,438 | 2.84296 | 1.78128 | 1.6635 | 3.5279 | 68.16 | -0.2434 | 0.022 | 0.2654 | 875.4331 | 0.117317 | -362.651403 | -362.643203 | -362.642258 | -362.683802 | 29.913 | CC1(CNC1=O)C#C | C#CC1(C)CNC1=O | false | CCC1(C)CCC1C | O=C1CCN1 | 109.128 | 29.9497 | -0.2443 | 1 | 1 |
41,567 | 3.09648 | 1.88262 | 1.74614 | 1.9625 | 66.38 | -0.2402 | 0.0144 | 0.2545 | 837.9142 | 0.12736 | -437.85167 | -437.84547 | -437.844526 | -437.882313 | 24.776 | C1OC2C1C1N=COC21 | C1=NC2C3COC3C2O1 | false | C1CC2C(C1)C1CCC21 | C1=NC2C3COC3C2O1 | 125.127 | 30.383 | -0.1893 | 3 | 0 |
29,599 | 2.91765 | 1.19845 | 0.93154 | 4.2608 | 79.99 | -0.2085 | -0.0138 | 0.1946 | 1,253.7595 | 0.14726 | -402.00149 | -401.992406 | -401.991461 | -402.036258 | 32.719 | CC1=CNC=C1CC=O | Cc1c[nH]cc1CC=O | false | CCCC1CCCC1C | c1cc[nH]c1 | 123.155 | 35.2977 | 1.06452 | 1 | 1 |
123,323 | 1.98186 | 1.97621 | 0.98952 | 3.8022 | 72.99 | -0.2762 | -0.0732 | 0.203 | 1,073.1414 | 0.063907 | -414.295432 | -414.28798 | -414.287036 | -414.327613 | 27.39 | C#CC1=NON=C1C#C | C#Cc1nonc1C#C | false | CCC1CCCC1CC | c1cnon1 | 118.095 | 30.168 | 0.0322 | 3 | 0 |
116,826 | 17.01866 | 0.38604 | 0.37927 | 6.06 | 100.89 | -0.2662 | -0.0737 | 0.1926 | 2,631.3616 | 0.099819 | -399.512846 | -399.503338 | -399.502394 | -399.548415 | 31.945 | OCCC#CC#CC#N | N#CC#CC#CCCO | false | CCCCCCCCC | 119.123 | 32.8678 | -0.10082 | 2 | 1 | |
6,121 | 2.89836 | 1.77753 | 1.47432 | 3.9189 | 72.85 | -0.2377 | 0.042 | 0.2797 | 962.6767 | 0.163776 | -365.101541 | -365.092524 | -365.09158 | -365.134776 | 32.891 | CN1C(=O)CC1(C)C | CN1C(=O)CC1(C)C | true | CC1CC(C)(C)C1C | O=C1CCN1 | 113.16 | 31.466 | 0.6271 | 1 | 0 |
53,276 | 2.46239 | 0.99556 | 0.83392 | 2.9184 | 82.9 | -0.236 | -0.0166 | 0.2195 | 1,453.8861 | 0.144724 | -401.917583 | -401.907362 | -401.906418 | -401.954792 | 35.07 | CC#CC1NC1C(C)=O | CC#CC1NC1C(C)=O | true | CCCC1CC1C(C)C | C1CN1 | 123.155 | 34.8427 | -0.0609 | 2 | 1 |
132,482 | 3.26707 | 1.4263 | 0.99285 | 1.5403 | 62.29 | -0.2283 | -0.0484 | 0.1799 | 1,049.7688 | 0.077436 | -513.934842 | -513.927749 | -513.926805 | -513.966565 | 26.664 | OC1=CN=C(F)OC1=N | N=c1oc(F)ncc1O | false | CC1CCC(C)C(C)C1 | N=c1ccnco1 | 130.078 | 23.9805 | -0.00123 | 4 | 2 |
124,575 | 4.12647 | 0.90481 | 0.867 | 2.9548 | 73.45 | -0.3112 | -0.068 | 0.2432 | 1,392.4382 | 0.146046 | -435.227862 | -435.218913 | -435.217969 | -435.262798 | 31.961 | CC(C)CC1=NON=N1 | CC(C)Cc1nnon1 | false | CC(C)CC1CCCC1 | c1nnon1 | 127.147 | 30.635 | 0.6631 | 4 | 0 |
102,885 | 1.80385 | 1.19711 | 0.85305 | 4.3203 | 81.39 | -0.255 | 0.0199 | 0.2749 | 1,424.848 | 0.157367 | -382.0389 | -382.028551 | -382.027607 | -382.075204 | 36.682 | CCC(NCC#C)C#N | C#CCNC(C#N)CC | false | CCCCC(CC)CC | 122.171 | 36.5277 | 0.51138 | 2 | 1 | |
130,591 | 3.5093 | 1.69529 | 1.14308 | 4.3255 | 67.25 | -0.2489 | -0.1135 | 0.1354 | 950.3096 | 0.079405 | -435.477369 | -435.471186 | -435.470241 | -435.508073 | 23.628 | O=C1C=CC2=C1ON=C2 | O=C1C=Cc2cnoc21 | false | CC1CCC2CCCC12 | O=C1C=Cc2cnoc21 | 121.095 | 29.8675 | 0.8841 | 3 | 0 |
105,339 | 2.42589 | 1.4887 | 1.146 | 2.5321 | 73.69 | -0.2548 | 0.0328 | 0.2876 | 1,096.6759 | 0.133853 | -421.741184 | -421.732583 | -421.731638 | -421.774352 | 32.698 | OCC1(CC2OC12)C#C | C#CC1(CO)CC2OC21 | false | CCC1(CC)CC2CC21 | C1CC2OC12 | 124.139 | 31.6298 | -0.2306 | 2 | 1 |
84,380 | 1.97423 | 1.84438 | 1.23158 | 3.1265 | 79.86 | -0.2359 | 0.0081 | 0.244 | 1,099.9055 | 0.171556 | -403.128601 | -403.11993 | -403.118986 | -403.16249 | 33.687 | CC1C=CC(O)C11CN1 | CC1C=CC(O)C12CN2 | false | CC1CCC(C)C12CC2 | C1=CCC2(C1)CN2 | 125.171 | 35.0445 | -0.1048 | 2 | 2 |
11,194 | 5.81168 | 1.27715 | 1.06062 | 0.5692 | 68.12 | -0.254 | -0.0996 | 0.1544 | 1,028.328 | 0.106946 | -382.59093 | -382.58373 | -382.582786 | -382.622992 | 25.606 | O=CC1=CC(=O)CC1 | O=CC1=CC(=O)CC1 | true | CCC1CCC(C)C1 | O=C1C=CCC1 | 110.112 | 28.388 | 0.4746 | 2 | 0 |
23,405 | 2.85943 | 1.42172 | 1.37301 | 1.6243 | 71.38 | -0.2309 | 0.0015 | 0.2324 | 1,014.912 | 0.138399 | -455.079803 | -455.072405 | -455.071461 | -455.111646 | 28.997 | ON=C1C2COC1CN2 | ON=C1C2COC1CN2 | true | CCC1C2CCC1CC2 | N=C1C2COC1CN2 | 128.131 | 30.7522 | -0.8128 | 4 | 2 |
111,943 | 3.24275 | 1.20082 | 0.91855 | 4.6866 | 68.91 | -0.2338 | -0.0941 | 0.1397 | 1,200.152 | 0.11184 | -457.791536 | -457.783173 | -457.782229 | -457.825225 | 29.88 | OCC1C=CC(=O)C1=O | O=C1C=CC(CO)C1=O | false | CCC1CCC(C)C1C | O=C1C=CCC1=O | 126.111 | 29.7298 | -0.6971 | 3 | 1 |
3,703 | 3.7584 | 3.50681 | 1.83473 | 0.8337 | 51.65 | -0.2301 | 0.0046 | 0.2347 | 645.063 | 0.091585 | -356.705991 | -356.699516 | -356.698572 | -356.736444 | 22.94 | CC1=NNN=C1O | Cc1n[nH]nc1O | false | CC1CCCC1C | c1cn[nH]n1 | 99.093 | 22.7845 | -0.18128 | 3 | 2 |
30,227 | 3.76833 | 1.28935 | 1.01238 | 1.5484 | 68.86 | -0.2067 | 0.0314 | 0.2381 | 1,110.107 | 0.114479 | -453.939715 | -453.932174 | -453.93123 | -453.972042 | 28.415 | OC1CN2C1=CN=C2O | Oc1ncc2n1CC2O | false | CC1CC2C(C)CCC12 | c1ncn2c1CC2 | 126.115 | 28.8516 | -0.3643 | 4 | 2 |
76,487 | 2.89823 | 1.00285 | 0.92828 | 1.5244 | 86.55 | -0.2515 | 0.0772 | 0.3287 | 1,411.9821 | 0.204132 | -388.27058 | -388.260524 | -388.25958 | -388.305315 | 38.077 | CC1C(C)C11CC(O)C1 | CC1C(C)C12CC(O)C2 | false | CC1CC2(C1)C(C)C2C | C1CC2(C1)CC2 | 126.199 | 36.0018 | 1.4133 | 1 | 1 |
131,669 | 2.71377 | 1.46523 | 0.95709 | 0.4381 | 76.88 | -0.2095 | -0.0461 | 0.1634 | 1,160.118 | 0.126314 | -434.074238 | -434.066197 | -434.065253 | -434.106987 | 30.099 | OCC1=CC=NNC1=N | N=c1[nH]nccc1CO | false | CCC1CCCCC1C | N=c1cccn[nH]1 | 125.131 | 30.3652 | -0.61853 | 3 | 3 |
7,333 | 4.51508 | 1.2035 | 0.96343 | 1.1185 | 64.33 | -0.245 | -0.0326 | 0.2124 | 1,190.3727 | 0.129526 | -417.099826 | -417.090902 | -417.089957 | -417.134079 | 31.3 | CCOC(=O)C(N)=N | CCOC(=O)C(=N)N | false | CCCC(C)C(C)C | 116.12 | 28.5471 | -0.51453 | 3 | 2 | |
87,880 | 3.299 | 1.25994 | 1.22659 | 2.7178 | 79.62 | -0.2209 | 0.0642 | 0.2851 | 1,135.5321 | 0.170953 | -403.074689 | -403.066507 | -403.065562 | -403.107605 | 31.534 | CN1CC11CC2COC12 | CN1CC12CC1COC12 | false | CC1CC12CC1CCC12 | C1OC2C1CC21CN1 | 125.171 | 33.208 | 0.0893 | 2 | 0 |
19,780 | 3.24083 | 2.73811 | 1.82499 | 4.5626 | 60.68 | -0.2401 | -0.0191 | 0.2209 | 718.6221 | 0.109461 | -378.685915 | -378.680043 | -378.679099 | -378.715759 | 23.306 | O=C1C2NC2C2CN12 | O=C1C2NC2C2CN12 | true | CC1C2CC2C2CC12 | O=C1C2NC2C2CN12 | 110.116 | 26.2127 | -1.4488 | 2 | 1 |
97,625 | 2.09607 | 0.87422 | 0.63921 | 4.7369 | 85.77 | -0.2477 | 0.0085 | 0.2562 | 1,771.7694 | 0.157755 | -382.042617 | -382.031895 | -382.030951 | -382.080018 | 36.651 | CCC#CC(NC)C#N | CCC#CC(C#N)NC | false | CCCCC(CC)CC | 122.171 | 36.5277 | 0.51138 | 2 | 1 | |
53,535 | 3.61435 | 0.81128 | 0.78932 | 1.3585 | 87.58 | -0.233 | 0.0544 | 0.2875 | 1,595.1048 | 0.179867 | -387.058245 | -387.047754 | -387.04681 | -387.095599 | 36.848 | CC#CCC1(C)CCO1 | CC#CCC1(C)CCO1 | true | CCCCC1(C)CCC1 | C1COC1 | 124.183 | 37.041 | 1.5788 | 1 | 0 |
26,630 | 3.30984 | 1.26843 | 0.92389 | 5.965 | 80.7 | -0.1984 | -0.0014 | 0.197 | 1,209.378 | 0.125753 | -396.990511 | -396.981594 | -396.980649 | -397.024068 | 32.431 | CC1=C(N)C(=CN1)C#N | Cc1[nH]cc(C#N)c1N | false | CCC1CCC(C)C1C | c1cc[nH]c1 | 121.143 | 34.6571 | 0.777 | 2 | 2 |
87,258 | 4.27757 | 0.80741 | 0.76566 | 2.8262 | 77.55 | -0.2518 | 0.0298 | 0.2816 | 1,540.9579 | 0.168594 | -440.303274 | -440.292994 | -440.29205 | -440.339655 | 36.304 | CC1OC1(C)CNC=O | CC1OC1(C)CNC=O | true | CCCCC1(C)CC1C | C1CO1 | 129.159 | 33.0187 | -0.0902 | 2 | 1 |
76,792 | 1.91966 | 1.78849 | 1.14375 | 1.1419 | 81.99 | -0.2349 | 0.0621 | 0.2971 | 1,173.1387 | 0.193364 | -404.313422 | -404.303748 | -404.302803 | -404.347403 | 37.013 | CC1C(O)C(C)C11CN1 | CC1C(O)C(C)C12CN2 | false | CC1C(C)C2(CC2)C1C | C1CC2(C1)CN2 | 127.187 | 35.0685 | -0.0249 | 2 | 2 |
34,703 | 4.1352 | 1.47985 | 1.40938 | 4.2441 | 74.93 | -0.26 | 0.0293 | 0.2893 | 931.2535 | 0.126715 | -363.552672 | -363.546419 | -363.545475 | -363.583353 | 25.632 | N#CC1C2C3C4C3C2C14 | N#CC1C2C3C1C1C2C31 | false | CCC1C2C3C1C1C2C31 | C1C2C3C1C1C2C31 | 117.151 | 30.043 | 0.87778 | 1 | 0 |
105,558 | 2.039 | 1.42143 | 1.2198 | 2.2421 | 79.24 | -0.2412 | -0.0328 | 0.2083 | 1,158.3234 | 0.144981 | -401.909467 | -401.899926 | -401.898982 | -401.943945 | 34.853 | CCC1(NCC1=O)C#C | C#CC1(CC)NCC1=O | false | CCC1(CC)CCC1C | O=C1CNC1 | 123.155 | 34.8647 | -0.0593 | 2 | 1 |
76,548 | 2.42088 | 1.2403 | 1.0916 | 1.3634 | 85.98 | -0.2401 | 0.0673 | 0.3074 | 1,280.7927 | 0.204128 | -388.26826 | -388.258105 | -388.25716 | -388.303765 | 37.944 | CC1C(O)C11CCC1C | CC1CCC12C(C)C2O | false | CC1CCC12C(C)C2C | C1CC2(C1)CC2 | 126.199 | 36.0018 | 1.4133 | 1 | 1 |
54,864 | 3.25736 | 1.44674 | 1.13046 | 0.7296 | 72.51 | -0.2409 | -0.0227 | 0.2182 | 1,076.743 | 0.135883 | -418.004661 | -417.996534 | -417.99559 | -418.038355 | 29.792 | CC(=O)C1N=CN2CC12 | CC(=O)C1N=CN2CC12 | true | CC(C)C1CCC2CC21 | C1=NCC2CN12 | 124.143 | 33.455 | -0.3299 | 3 | 0 |
114,664 | 3.13325 | 1.174 | 1.0561 | 0.8829 | 86.1 | -0.2434 | 0.0954 | 0.3388 | 1,284.9772 | 0.207052 | -388.274493 | -388.265746 | -388.264802 | -388.307608 | 34.369 | COC1CC2CC1C2C | COC1CC2CC1C2C | true | CCC1CC2CC1C2C | C1CC2CC1C2 | 126.199 | 36.175 | 1.6773 | 1 | 0 |
77,160 | 3.1986 | 1.06333 | 0.86197 | 2.9688 | 81.61 | -0.2565 | 0.0328 | 0.2892 | 1,382.3099 | 0.170873 | -403.1435 | -403.134549 | -403.133605 | -403.177659 | 33.405 | CC1C(OC1=N)C1CC1 | CC1C(=N)OC1C1CC1 | false | CC1CC(C2CC2)C1C | N=C1CC(C2CC2)O1 | 125.171 | 34.4877 | 1.40857 | 2 | 1 |
58,924 | 2.88112 | 1.59492 | 1.22437 | 2.8774 | 74.53 | -0.2442 | 0.0618 | 0.306 | 1,054.8577 | 0.158325 | -422.931476 | -422.9234 | -422.922456 | -422.964238 | 31.692 | CC(O)C12CC3C1OC23 | CC(O)C12CC3C1OC32 | false | CC(C)C12CC3C1CC32 | C1C2C3OC2C13 | 126.155 | 30.8818 | 0.1545 | 2 | 1 |
121,043 | 3.87044 | 0.85223 | 0.7334 | 2.9149 | 72.88 | -0.2717 | 0.0046 | 0.2763 | 1,562.9407 | 0.158618 | -460.213027 | -460.203958 | -460.203013 | -460.247833 | 32.414 | CCCC1OCC(=O)O1 | CCCC1OCC(=O)O1 | true | CCCC1CCC(C)C1 | O=C1COCO1 | 130.143 | 30.74 | 0.686 | 3 | 0 |
19,724 | 4.01139 | 2.36341 | 2.15829 | 2.9111 | 61.77 | -0.2522 | 0.0888 | 0.341 | 698.9445 | 0.133687 | -383.722786 | -383.717272 | -383.716328 | -383.752118 | 23.088 | C1CC2OC1C1OC21 | C1CC2OC1C1OC21 | true | C1CC2CC1C1CC21 | C1CC2OC1C1OC21 | 112.128 | 26.556 | 0.315 | 2 | 0 |
108,231 | 2.10152 | 1.454 | 1.13027 | 1.7414 | 86.46 | -0.2194 | 0.0788 | 0.2982 | 1,254.0084 | 0.203754 | -388.264612 | -388.254446 | -388.253502 | -388.29936 | 37.934 | CCC12OCC1(C)C2C | CCC12OCC1(C)C2C | true | CCC12CCC1(C)C2C | C1OC2CC12 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
39,669 | 3.87303 | 1.06099 | 1.02929 | 1.3842 | 78.83 | -0.2464 | 0.022 | 0.2684 | 1,248.1245 | 0.173359 | -403.152205 | -403.144134 | -403.14319 | -403.185822 | 30.17 | C1CC(C1)C1COC=N1 | C1=NC(C2CCC2)CO1 | false | C1CCC(C2CCC2)C1 | C1=NC(C2CCC2)CO1 | 125.171 | 35.573 | 1.2136 | 2 | 0 |
97,977 | 7.33059 | 0.45042 | 0.44569 | 1.31 | 81.97 | -0.2501 | 0.0343 | 0.2845 | 2,402.0295 | 0.15714 | -422.966547 | -422.956254 | -422.95531 | -423.004577 | 35.081 | OCC#CCCC1CO1 | OCC#CCCC1CO1 | true | CCCCCCC1CC1 | C1CO1 | 126.155 | 33.8358 | 0.1611 | 2 | 1 |
106,939 | 3.68971 | 1.0909 | 0.98298 | 3.3164 | 75.93 | -0.2341 | -0.0084 | 0.2257 | 1,234.0862 | 0.15949 | -423.044679 | -423.036136 | -423.035192 | -423.07802 | 32.466 | OCC12CC1C(=O)CC2 | O=C1CCC2(CO)CC12 | false | CCC12CCC(C)C1C2 | O=C1CCC2CC12 | 126.155 | 31.8668 | 0.3479 | 2 | 1 |
122,596 | 3.80798 | 0.77871 | 0.67961 | 3.4117 | 72.85 | -0.2531 | -0.0016 | 0.2515 | 1,670.1995 | 0.157758 | -460.177834 | -460.168267 | -460.167323 | -460.213748 | 33.154 | CCCOC1COC1=O | CCCOC1COC1=O | true | CCCCC1CCC1C | O=C1CCO1 | 130.143 | 30.99 | 0.3384 | 3 | 0 |
42,550 | 2.75703 | 1.71745 | 1.28906 | 2.7714 | 70.7 | -0.2544 | -0.0213 | 0.2331 | 957.3588 | 0.1006 | -399.464321 | -399.457278 | -399.456333 | -399.495955 | 27.219 | O=C1C2C3C(C#C)C1N23 | C#CC1C2C(=O)C3C1N23 | false | CCC1C2C(C)C3C1C23 | O=C1C2CC3C1N23 | 119.123 | 30.533 | -0.7465 | 2 | 0 |
36,494 | 4.10669 | 1.06973 | 0.92751 | 4.3526 | 72.27 | -0.2357 | 0.0366 | 0.2722 | 1,229.6916 | 0.137323 | -418.000096 | -417.992191 | -417.991247 | -418.033096 | 29.516 | N#CCC1NCC2OC12 | N#CCC1NCC2OC12 | true | CCCC1CCC2CC12 | C1NCC2OC12 | 124.143 | 30.6817 | -0.36072 | 3 | 1 |
127,259 | 7.43822 | 0.81145 | 0.73525 | 2.3708 | 82.04 | -0.2003 | 0.0065 | 0.2068 | 1,498.3104 | 0.125402 | -430.25676 | -430.247981 | -430.247037 | -430.290932 | 30.973 | CN1C=C(N=CN)N=N1 | Cn1cc(N=CN)nn1 | false | CCCC1CCC(C)C1 | c1c[nH]nn1 | 125.135 | 33.3424 | -0.5664 | 4 | 1 |
83,178 | 2.47245 | 1.51512 | 1.31934 | 2.1169 | 78.14 | -0.2241 | -0.016 | 0.2081 | 1,071.5215 | 0.172175 | -403.148564 | -403.140289 | -403.139345 | -403.181376 | 32.027 | CN1C2CCC(=O)CC12 | CN1C2CCC(=O)CC21 | false | CC1CCC2C(C)C2C1 | O=C1CCC2NC2C1 | 125.171 | 34.197 | 0.422 | 2 | 0 |
10,897 | 2.94237 | 2.02607 | 1.5341 | 4.1132 | 68.27 | -0.2413 | -0.008 | 0.2333 | 892.3261 | 0.141065 | -363.855516 | -363.847526 | -363.846582 | -363.887554 | 29.659 | CC1C(=O)N2CC12C | CC1C(=O)N2CC12C | true | CC1C(C)C2(C)CC12 | O=C1CC2CN12 | 111.144 | 29.282 | 0.237 | 1 | 0 |
11,516 | 5.10045 | 1.05365 | 0.93289 | 1.2164 | 74.08 | -0.2591 | 0.0341 | 0.2932 | 1,246.2571 | 0.15165 | -347.749166 | -347.740205 | -347.739261 | -347.783155 | 32.792 | OC(CC1CC1)C#C | C#CC(O)CC1CC1 | false | CCC(C)CC1CC1 | C1CC1 | 110.156 | 32.1808 | 0.7806 | 1 | 1 |
56,215 | 3.58067 | 0.88024 | 0.82459 | 5.2852 | 75.4 | -0.2452 | 0.0216 | 0.2668 | 1,454.5932 | 0.171836 | -440.302628 | -440.293683 | -440.292739 | -440.337646 | 32.933 | [O-]C(=O)C[NH2+]C1CCC1 | O=C([O-])C[NH2+]C1CCC1 | false | CC(C)CCC1CCC1 | C1CCC1 | 129.159 | 29.4384 | -2.1478 | 2 | 1 |
13,127 | 4.07346 | 1.17332 | 0.9709 | 2.1888 | 65.49 | -0.2631 | 0.023 | 0.2861 | 1,172.2648 | 0.1423 | -400.990452 | -400.982161 | -400.981216 | -401.023841 | 29.487 | OCCC1COC1=N | N=C1OCC1CCO | false | CCCC1CCC1C | N=C1CCO1 | 115.132 | 28.8715 | -0.00753 | 3 | 2 |
24,415 | 3.52953 | 1.55038 | 1.1183 | 4.0421 | 74.09 | -0.2127 | 0.0306 | 0.2434 | 1,044.9371 | 0.140406 | -418.05093 | -418.044029 | -418.043084 | -418.082198 | 27.289 | C1CC2=C(CO1)N=CN2 | c1nc2c([nH]1)CCOC2 | false | C1CCC2CCCC2C1 | c1nc2c([nH]1)CCOC2 | 124.143 | 31.9477 | 0.4824 | 2 | 1 |
15,504 | 3.72151 | 1.94373 | 1.31356 | 5.956 | 60.94 | -0.2545 | -0.0115 | 0.243 | 874.1128 | 0.108574 | -415.893585 | -415.886491 | -415.885547 | -415.925434 | 25.067 | N=C1OCCN1C=O | N=C1OCCN1C=O | true | CCC1CCCC1C | N=C1NCCO1 | 114.104 | 26.4487 | -0.59023 | 3 | 1 |
121,408 | 4.04352 | 0.81502 | 0.71395 | 1.747 | 83.15 | -0.2441 | 0.0888 | 0.3329 | 1,637.0721 | 0.206817 | -425.42744 | -425.418064 | -425.417119 | -425.461979 | 34.937 | COCC1CCOCC1 | COCC1CCOCC1 | true | CCCC1CCCCC1 | C1CCOCC1 | 130.187 | 35.419 | 1.0594 | 2 | 0 |
43,444 | 3.01249 | 1.46993 | 1.06421 | 1.9063 | 69.14 | -0.2631 | -0.0227 | 0.2404 | 1,077.5651 | 0.113596 | -453.976858 | -453.969317 | -453.968372 | -454.00949 | 28.393 | N=C1CC2(CO2)C(=O)N1 | N=C1CC2(CO2)C(=O)N1 | true | CC1CC(C)C2(CC2)C1 | N=C1CC2(CO2)C(=O)N1 | 126.115 | 29.1694 | -0.74743 | 3 | 2 |
125,597 | 3.03874 | 1.44723 | 0.99236 | 4.836 | 75.49 | -0.2475 | -0.0738 | 0.1737 | 1,150.4675 | 0.12476 | -434.116745 | -434.10853 | -434.107586 | -434.149597 | 30.435 | CC1=NNC(=O)N=C1C | Cc1n[nH]c(=O)nc1C | false | CC1CCC(C)C(C)C1 | O=c1nccn[nH]1 | 125.131 | 32.1267 | -0.21826 | 3 | 1 |
116,082 | 3.11746 | 1.03173 | 0.82255 | 3.04 | 79.25 | -0.231 | -0.0194 | 0.2117 | 1,428.897 | 0.182442 | -424.254268 | -424.245073 | -424.244129 | -424.288668 | 34.159 | CCC1COCC(=O)C1 | CCC1COCC(=O)C1 | true | CCC1CCCC(C)C1 | O=C1CCCOC1 | 128.171 | 34.224 | 1.002 | 2 | 0 |
63,051 | 2.80081 | 1.61792 | 1.60192 | 1.6807 | 80.9 | -0.2337 | 0.081 | 0.3147 | 994.4907 | 0.183016 | -387.049663 | -387.041822 | -387.040878 | -387.081278 | 32.211 | CC1(C)C2CC3OC1C23 | CC1(C)C2CC3OC1C32 | false | CC1(C)C2CC3CC1C32 | C1C2CC3OC1C23 | 124.183 | 34.039 | 1.4297 | 1 | 0 |
8,689 | 2.18154 | 1.83143 | 1.57748 | 4.1724 | 68.4 | -0.2441 | 0.0272 | 0.2712 | 971.4218 | 0.15193 | -381.116487 | -381.106796 | -381.105852 | -381.150488 | 34.26 | COC(C)(CN)C#N | COC(C)(C#N)CN | false | CCC(C)(CC)CC | 114.148 | 30.0814 | -0.12622 | 3 | 1 | |
116,884 | 3.71379 | 0.56621 | 0.50564 | 3.6242 | 84.32 | -0.2467 | -0.0285 | 0.2182 | 2,169.7855 | 0.154976 | -422.991379 | -422.980315 | -422.979371 | -423.030257 | 36.598 | COCC#CC(C)C=O | COCC#CC(C)C=O | true | CCCCCC(C)CC | 126.155 | 34.88 | 0.4712 | 2 | 0 | |
36,106 | 3.5512 | 1.14207 | 1.03228 | 4.1228 | 79.13 | -0.2252 | 0.0309 | 0.2561 | 1,192.1271 | 0.148061 | -364.755621 | -364.747798 | -364.746854 | -364.788361 | 30.569 | N#CCC12CC1C1CC21 | N#CCC12CC1C1CC12 | false | CCCC12CC1C1CC12 | C1C2C1C1CC21 | 119.167 | 32.367 | 1.55608 | 1 | 0 |
45,234 | 3.25619 | 1.70169 | 1.5262 | 2.932 | 74.41 | -0.2384 | -0.0235 | 0.2149 | 920.2025 | 0.151417 | -401.942793 | -401.936521 | -401.935576 | -401.973268 | 26.587 | O=C1CC2CC3CN2C13 | O=C1CC2CC3CN2C13 | true | CC1CC2CC3CC2C13 | O=C1CC2CC3CN2C13 | 123.155 | 32.013 | 0.0319 | 2 | 0 |
119,521 | 3.96103 | 0.92507 | 0.84179 | 0.2455 | 90.7 | -0.2223 | 0.0252 | 0.2475 | 1,486.5568 | 0.206478 | -351.163634 | -351.154629 | -351.153685 | -351.19749 | 35.101 | CCCC12CC1C=CC2 | CCCC12CC=CC1C2 | false | CCCC12CCCC1C2 | C1=CC2CC2C1 | 122.211 | 39.205 | 2.7527 | 0 | 0 |
128,687 | 3.1619 | 1.26097 | 0.91174 | 1.654 | 71.8 | -0.2072 | 0.0481 | 0.2553 | 1,245.2854 | 0.135067 | -455.161374 | -455.15165 | -455.150706 | -455.196517 | 33.778 | COC1=NNC(O)=C1C | COc1n[nH]c(O)c1C | false | CCC1CCC(C)C1C | c1cn[nH]c1 | 128.131 | 31.5415 | 0.43232 | 3 | 2 |
44,374 | 3.38782 | 1.66813 | 1.39536 | 4.3625 | 67.9 | -0.229 | 0.0287 | 0.2577 | 922.261 | 0.12696 | -437.883115 | -437.876577 | -437.875633 | -437.914054 | 26.582 | O=C1CC2OC3C(N1)C23 | O=C1CC2OC3C(N1)C23 | true | CC1CC2CC3C(C1)C23 | O=C1CC2OC3C(N1)C23 | 125.127 | 28.6987 | -0.7279 | 2 | 1 |
37,192 | 3.69147 | 1.75933 | 1.65238 | 1.5645 | 62.72 | -0.2488 | 0.05 | 0.2988 | 832.9873 | 0.113371 | -457.62951 | -457.623667 | -457.622723 | -457.659408 | 24.801 | C1OC2C3OC12C1OC31 | C1OC2C3OC12C1OC31 | true | C1CC23CC(C4CC42)C13 | C1OC2C3OC12C1OC31 | 126.111 | 26.005 | -0.6962 | 3 | 0 |
50,509 | 3.44643 | 0.96392 | 0.90163 | 2.7765 | 74.14 | -0.2482 | -0.0358 | 0.2124 | 1,318.7794 | 0.147819 | -439.128054 | -439.119192 | -439.118248 | -439.163271 | 30.876 | O=CC1CCN(C1)C=O | O=CC1CCN(C=O)C1 | false | CCC1CCC(CC)C1 | C1CCNC1 | 127.143 | 31.808 | -0.3364 | 2 | 0 |
66,174 | 3.51037 | 0.78513 | 0.73049 | 3.1833 | 72.7 | -0.2503 | -0.0208 | 0.2296 | 1,559.8697 | 0.156415 | -460.144757 | -460.135125 | -460.134181 | -460.180519 | 34.076 | OC1(CCC=O)COC1 | O=CCCC1(O)COC1 | false | CCCCC1(C)CCC1 | C1COC1 | 130.143 | 31.0668 | -0.2732 | 3 | 1 |
57,048 | 2.35885 | 1.42585 | 0.98096 | 1.5698 | 77.16 | -0.2505 | 0.0401 | 0.2906 | 1,221.9934 | 0.157067 | -422.971682 | -422.962129 | -422.961185 | -423.00619 | 35.261 | CC(C#C)C1OCC1O | C#CC(C)C1OCC1O | false | CCC(C)C1CCC1C | C1COC1 | 126.155 | 33.7438 | 0.0154 | 2 | 1 |
39,106 | 3.15798 | 1.64275 | 1.56148 | 1.4652 | 73.75 | -0.2509 | 0.0692 | 0.3201 | 938.3245 | 0.162402 | -422.968043 | -422.961335 | -422.960391 | -422.998858 | 27.996 | C1CC23COCC2C1O3 | C1CC23COCC2C1O3 | true | C1CC2C3CCC2(C1)C3 | C1CC23COCC2C1O3 | 126.155 | 31.147 | 0.5642 | 2 | 0 |
41,776 | 2.75744 | 1.49887 | 1.0985 | 0.2531 | 90.42 | -0.2292 | 0.0239 | 0.2531 | 1,184.2853 | 0.20926 | -351.159486 | -351.151494 | -351.15055 | -351.191688 | 32.72 | C1CC2C=CCCCC12 | C1=CC2CCC2CCC1 | false | C1CCC2CCC2CC1 | C1=CC2CCC2CCC1 | 122.211 | 39.205 | 2.7527 | 0 | 0 |
31,899 | 6.28485 | 0.91358 | 0.80286 | 2.1452 | 83.43 | -0.1976 | -0.0111 | 0.1864 | 1,375.4839 | 0.112336 | -416.810339 | -416.801694 | -416.80075 | -416.843862 | 31.046 | CNC1=NC=C(O1)C#C | C#Cc1cnc(NC)o1 | false | CCC1CCC(CC)C1 | c1cocn1 | 122.127 | 33.9847 | 0.6976 | 3 | 1 |
121,916 | 3.40124 | 0.67347 | 0.59115 | 0.9123 | 94.28 | -0.2482 | 0.0844 | 0.3326 | 2,034.4607 | 0.24913 | -390.699494 | -390.687336 | -390.686391 | -390.737779 | 43.542 | CCOCC(C)C(C)C | CCOCC(C)C(C)C | true | CCCCC(C)C(C)C | 130.231 | 40.495 | 2.315 | 1 | 0 | |
86,463 | 1.76432 | 1.5415 | 0.88065 | 1.0939 | 90.12 | -0.2413 | 0.0872 | 0.3284 | 1,432.1432 | 0.22879 | -389.527176 | -389.517252 | -389.516308 | -389.56122 | 38.628 | CC1CC(C)OC(C)C1 | CC1CC(C)OC(C)C1 | true | CC1CC(C)CC(C)C1 | C1CCOCC1 | 128.215 | 38.407 | 2.2099 | 1 | 0 |
7,604 | 3.19192 | 1.5507 | 1.28138 | 2.7035 | 76.25 | -0.2379 | -0.0065 | 0.2314 | 1,056.9717 | 0.174496 | -349.026611 | -349.017202 | -349.016258 | -349.060538 | 34.486 | CC1CC1(C)C(C)=O | CC(=O)C1(C)CC1C | false | CC(C)C1(C)CC1C | C1CC1 | 112.172 | 32.569 | 1.6215 | 1 | 0 |
32,942 | 2.09714 | 0.96258 | 0.83399 | 3.157 | 81.38 | -0.2268 | -0.0721 | 0.1548 | 1,525.1148 | 0.144168 | -439.113026 | -439.102159 | -439.101215 | -439.153294 | 35.707 | C[NH2+]CC1=CC=C([O-])O1 | C[NH2+]Cc1ccc([O-])o1 | false | CCCC1CCC(C)C1 | c1ccoc1 | 127.143 | 29.7074 | -0.9536 | 2 | 1 |
46,702 | 2.99892 | 1.89249 | 1.39934 | 4.7585 | 71.2 | -0.2368 | 0.028 | 0.2648 | 922.101 | 0.139766 | -417.996931 | -417.990165 | -417.989221 | -418.028251 | 26.951 | O=C1NCC2C3CN1C23 | O=C1NCC2C3CN1C23 | true | CC1CCC2C3CC1C23 | O=C1NCC2C3CN1C23 | 124.143 | 30.8727 | -0.3602 | 1 | 1 |
65,630 | 3.29076 | 1.28005 | 1.161 | 3.352 | 75.82 | -0.2834 | 0.0104 | 0.2938 | 1,109.0467 | 0.147876 | -401.931851 | -401.923614 | -401.922669 | -401.964769 | 31.591 | OC1(CC2CCC12)C#N | N#CC1(O)CC2CCC21 | false | CCC1(C)CC2CCC21 | C1CC2CCC12 | 123.155 | 31.3938 | 0.67098 | 2 | 1 |
24,991 | 4.7209 | 1.28394 | 1.0293 | 5.1021 | 67.98 | -0.1867 | 0.0357 | 0.2224 | 1,089.9967 | 0.116179 | -453.983612 | -453.976696 | -453.975752 | -454.01493 | 26.813 | O=C1NC2=C(NCC2)O1 | O=c1[nH]c2c(o1)NCC2 | false | CC1CC2CCCC2C1 | O=c1[nH]c2c(o1)NCC2 | 126.115 | 31.5224 | -0.0641 | 3 | 2 |
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