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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
34,274 | 3.70721 | 1.51629 | 1.22507 | 3.7184 | 80.62 | -0.2331 | -0.0546 | 0.1785 | 991.9972 | 0.125262 | -363.525739 | -363.518864 | -363.51792 | -363.556778 | 27.67 | N#CC12CC=C3CC1C23 | N#CC12CC=C3CC1C32 | false | CCC12CCC3CC1C32 | C1=C2CC3C(C1)C23 | 117.151 | 32.343 | 1.47618 | 1 | 0 |
83,154 | 3.18924 | 1.2569 | 1.09322 | 3.0495 | 79.18 | -0.2207 | -0.0078 | 0.2128 | 1,173.9411 | 0.172214 | -403.15599 | -403.147647 | -403.146703 | -403.188977 | 32.509 | CC1C2CC(=O)CNC12 | CC1C2CC(=O)CNC12 | true | CC1CCC2C(C)C2C1 | O=C1CNC2CC2C1 | 125.171 | 34.0687 | 0.1833 | 2 | 1 |
88,224 | 3.86578 | 0.75651 | 0.67718 | 4.4932 | 78.66 | -0.2479 | -0.0245 | 0.2234 | 1,623.6351 | 0.121987 | -437.868853 | -437.858793 | -437.857849 | -437.906092 | 34.382 | NC(=O)C#CC1CC1O | NC(=O)C#CC1CC1O | true | CC(C)CCC1CC1C | C1CC1 | 125.127 | 31.0842 | -1.1441 | 2 | 2 |
90,076 | 2.958 | 1.52612 | 1.35914 | 0.0849 | 89.58 | -0.2527 | 0.0858 | 0.3386 | 1,083.4311 | 0.208799 | -351.112268 | -351.104654 | -351.10371 | -351.143736 | 32.36 | CC1CC23CC(C2)CC13 | CC1CC23CC(CC12)C3 | false | CC1CC23CC(CC12)C3 | C1CC23CC(CC12)C3 | 122.211 | 37.045 | 2.4425 | 0 | 0 |
129,980 | 4.67534 | 0.81418 | 0.72347 | 4.4586 | 71.16 | -0.2227 | 0.0309 | 0.2537 | 1,521.8412 | 0.137624 | -451.350808 | -451.341707 | -451.340762 | -451.38544 | 32.581 | NC1=NC(CCO)=NN1 | Nc1nc(CCO)n[nH]1 | false | CCCC1CCC(C)C1 | c1nc[nH]n1 | 128.135 | 31.5849 | -1.0783 | 4 | 3 |
57,357 | 2.34582 | 1.35677 | 1.25716 | 3.3548 | 80.57 | -0.2341 | 0.0578 | 0.292 | 1,179.9478 | 0.203052 | -425.410409 | -425.400078 | -425.399134 | -425.444874 | 39.516 | CC(C)(O)C1(C)COC1 | CC(C)(O)C1(C)COC1 | true | CC(C)(C)C1(C)CCC1 | C1COC1 | 130.187 | 35.2238 | 0.7938 | 2 | 1 |
125,833 | 2.98181 | 1.26567 | 0.98593 | 3.7473 | 71.57 | -0.2828 | -0.0394 | 0.2434 | 1,170.4106 | 0.110773 | -416.744153 | -416.73563 | -416.734685 | -416.777991 | 30.506 | CC1=NON=C1CC#C | C#CCc1nonc1C | false | CCCC1CCCC1C | c1cnon1 | 122.127 | 31.572 | 0.55372 | 3 | 0 |
46,888 | 3.54707 | 1.40454 | 1.07997 | 5.0379 | 77.67 | -0.2238 | -0.019 | 0.2048 | 1,085.4085 | 0.139027 | -418.019284 | -418.011958 | -418.011014 | -418.050981 | 28.891 | O=C1NCC2CN2C=C1 | O=C1C=CN2CC2CN1 | false | CC1CCC2CC2CC1 | O=C1C=CN2CC2CN1 | 124.143 | 32.6437 | -0.6859 | 2 | 1 |
59,644 | 3.2096 | 1.03677 | 0.83586 | 1.0734 | 82.42 | -0.2515 | 0.0837 | 0.3352 | 1,466.1717 | 0.204361 | -425.447096 | -425.43692 | -425.435976 | -425.482645 | 37.211 | CC(C)C1COC(C)O1 | CC1OCC(C(C)C)O1 | false | CC1CCC(C(C)C)C1 | C1COCO1 | 130.187 | 35.125 | 1.4038 | 2 | 0 |
127,382 | 3.91409 | 1.12509 | 1.06084 | 2.3133 | 72.03 | -0.2349 | -0.0449 | 0.19 | 1,154.4304 | 0.124186 | -434.007136 | -433.999335 | -433.998391 | -434.04006 | 28.727 | CN1CC1C1=CON=N1 | CN1CC1c1conn1 | false | CC1CC1C1CCCC1 | c1onnc1C1CN1 | 125.131 | 29.669 | 0.0561 | 4 | 0 |
13,036 | 4.78153 | 1.23104 | 1.02175 | 2.2958 | 68.03 | -0.2457 | -0.0321 | 0.2136 | 1,097.1897 | 0.117158 | -362.617398 | -362.609413 | -362.608469 | -362.650352 | 28.813 | O=C1CNC1CC#C | C#CCC1NCC1=O | false | CCCC1CCC1C | O=C1CNC1 | 109.128 | 30.2477 | -0.4494 | 2 | 1 |
61,046 | 2.987 | 1.17841 | 0.88252 | 2.0033 | 61.69 | -0.2819 | -0.0527 | 0.2292 | 1,224.0233 | 0.111095 | -494.925107 | -494.916699 | -494.915755 | -494.959054 | 29.62 | OC(C=O)C1COC1=O | O=CC(O)C1COC1=O | false | CCC(C)C1CCC1C | O=C1CCO1 | 130.099 | 26.5198 | -1.2808 | 4 | 1 |
2,325 | 4.96427 | 1.73717 | 1.43338 | 2.3417 | 61.64 | -0.2324 | -0.0248 | 0.2076 | 854.0564 | 0.13482 | -325.7484 | -325.740616 | -325.739672 | -325.78113 | 27.013 | CN1CC1CC=O | CN1CC1CC=O | true | CCCC1CC1C | C1CN1 | 99.133 | 27.099 | -0.1106 | 2 | 0 |
10,520 | 3.63072 | 1.13392 | 0.97619 | 1.6443 | 78.3 | -0.258 | 0.0905 | 0.3485 | 1,313.9497 | 0.198583 | -350.198407 | -350.188704 | -350.18776 | -350.233224 | 35.221 | CCCC1(CC)CO1 | CCCC1(CC)CO1 | true | CCCC1(CC)CC1 | C1CO1 | 114.188 | 33.882 | 1.9655 | 1 | 0 |
45,138 | 2.85553 | 1.60035 | 1.08948 | 5.5251 | 77.47 | -0.2111 | -0.0094 | 0.2016 | 1,075.4303 | 0.139525 | -418.026146 | -418.018718 | -418.017774 | -418.058042 | 29.299 | O=C1NC2CC2NC=C1 | O=C1C=CNC2CC2N1 | false | CC1CCCC2CC2C1 | O=C1C=CNC2CC2N1 | 124.143 | 32.6114 | -0.6396 | 2 | 2 |
93,483 | 2.44144 | 1.63765 | 1.21192 | 3.555 | 63.86 | -0.2703 | -0.0127 | 0.2575 | 1,020.0018 | 0.114043 | -491.132049 | -491.124019 | -491.123075 | -491.165196 | 29.478 | OC1CNC(=O)OC1=N | N=C1OC(=O)NCC1O | false | CC1CCC(C)C(C)C1 | N=C1CCNC(=O)O1 | 130.103 | 28.2172 | -0.93563 | 4 | 3 |
113,440 | 3.45042 | 0.9119 | 0.83303 | 1.7264 | 86.65 | -0.2525 | 0.0767 | 0.3293 | 1,530.3665 | 0.204057 | -388.27604 | -388.266181 | -388.265237 | -388.311227 | 36.974 | CCC1OC11CC(C)C1 | CCC1OC12CC(C)C2 | false | CCC1CC12CC(C)C2 | C1CC2(C1)CO2 | 126.199 | 36.293 | 1.9639 | 1 | 0 |
132,673 | 3.14671 | 1.39304 | 0.96558 | 1.4485 | 64.86 | -0.2187 | -0.0213 | 0.1974 | 1,088.4578 | 0.090037 | -497.922292 | -497.915251 | -497.914307 | -497.953698 | 27.496 | OC1=CC=C(F)C(O)=N1 | Oc1ccc(F)c(O)n1 | false | CC1CCC(C)C(C)C1 | c1ccncc1 | 129.09 | 27.5246 | 0.6319 | 3 | 2 |
45,810 | 2.89437 | 1.59419 | 1.0936 | 2.9611 | 76.33 | -0.2129 | 0.0157 | 0.2287 | 1,074.1718 | 0.139909 | -418.041908 | -418.034553 | -418.033609 | -418.073781 | 29.062 | O=C1NC=CC2CC2N1 | O=C1NC=CC2CC2N1 | true | CC1CCCC2CC2C1 | O=C1NC=CC2CC2N1 | 124.143 | 32.7024 | 0.2014 | 1 | 2 |
132,498 | 3.10268 | 1.31824 | 0.9315 | 4.4139 | 75.65 | -0.2114 | -0.0199 | 0.1915 | 1,180.1176 | 0.125037 | -442.104207 | -442.096235 | -442.095291 | -442.136461 | 30.659 | CC1=CC(F)=NC=C1N | Cc1cc(F)ncc1N | false | CC1CCC(C)C(C)C1 | c1ccncc1 | 126.134 | 33.3444 | 1.11132 | 2 | 1 |
126,436 | 2.0373 | 1.48817 | 0.92482 | 2.2869 | 82.77 | -0.1861 | 0.0348 | 0.2209 | 1,313.8383 | 0.172197 | -399.34695 | -399.337412 | -399.336468 | -399.381677 | 34.878 | CCC1=NNC=C1NC | CCc1n[nH]cc1NC | false | CCC1CCCC1CC | c1cn[nH]c1 | 125.175 | 37.5124 | 1.0138 | 2 | 2 |
80,931 | 2.67559 | 1.46774 | 1.28788 | 1.7611 | 80.48 | -0.242 | 0.0698 | 0.3119 | 1,100.191 | 0.169892 | -403.054773 | -403.0461 | -403.045156 | -403.087431 | 34.162 | CC1N2CC1(O)C21CC1 | CC1N2CC1(O)C21CC1 | true | CC1C2CC1(C)C21CC1 | C1C2CN1C21CC1 | 125.171 | 33.0828 | -0.0322 | 2 | 1 |
104,079 | 2.31904 | 1.48426 | 1.24426 | 3.2711 | 84.1 | -0.232 | -0.0435 | 0.1885 | 1,145.5273 | 0.182092 | -387.138193 | -387.128919 | -387.127975 | -387.172235 | 35.122 | CCC1(C)CC=CC1=O | CCC1(C)CC=CC1=O | true | CCC1(C)CCCC1C | O=C1C=CCC1 | 124.183 | 37.162 | 1.9317 | 1 | 0 |
34,167 | 3.76992 | 1.58701 | 1.38517 | 4.4357 | 76.17 | -0.2637 | 0.0204 | 0.2841 | 930.3222 | 0.126522 | -363.554934 | -363.54863 | -363.547686 | -363.585489 | 26.1 | N#CC12CC3C4C(C14)C23 | N#CC12CC3C4C(C31)C42 | false | CCC12CC3C4C(C31)C42 | C1C2C3C1C1C2C31 | 117.151 | 30.113 | 1.02188 | 1 | 0 |
131,506 | 4.5572 | 1.21651 | 0.99278 | 4.5287 | 67.9 | -0.2499 | -0.0386 | 0.2113 | 1,112.2844 | 0.113043 | -453.92173 | -453.914235 | -453.913291 | -453.953923 | 28.059 | OC1CC2=C(C1)N=NO2 | OC1Cc2nnoc2C1 | false | CC1CC2CCCC2C1 | C1Cc2nnoc2C1 | 126.115 | 27.7128 | -0.4709 | 4 | 1 |
43,458 | 2.93179 | 1.60474 | 1.13057 | 2.995 | 64.47 | -0.2844 | -0.0179 | 0.2665 | 1,022.2845 | 0.101248 | -473.870672 | -473.863499 | -473.862555 | -473.902579 | 27.116 | N=C1OC(=O)OC11CC1 | N=C1OC(=O)OC12CC2 | false | CC1CC(C)C2(CC2)C1 | N=C1OC(=O)OC12CC2 | 127.099 | 27.2577 | 0.66307 | 4 | 1 |
56,602 | 1.98113 | 1.57918 | 1.18202 | 4.1388 | 67.81 | -0.2603 | 0.0138 | 0.2741 | 1,102.172 | 0.135923 | -455.114243 | -455.10526 | -455.104316 | -455.148157 | 32.967 | NC(C(O)C#N)C1CO1 | N#CC(O)C(N)C1CO1 | false | CCC(C)C(C)C1CC1 | C1CO1 | 128.131 | 29.3352 | -1.40302 | 4 | 2 |
62,603 | 3.47078 | 1.70736 | 1.51659 | 2.5482 | 72.63 | -0.2271 | 0.0603 | 0.2873 | 915.9285 | 0.148116 | -401.859753 | -401.85265 | -401.851706 | -401.890692 | 29.466 | CC1(O)C2C3N4C3C1C24 | CC1(O)C2C3C4C1C2N34 | false | CC1(C)C2C3C4C3C1C42 | C1C2C3C1C1C2N31 | 123.155 | 30.8068 | -0.568 | 2 | 1 |
37,916 | 2.69572 | 2.14675 | 1.49654 | 2.9585 | 68.77 | -0.2322 | 0.0287 | 0.2609 | 878.8056 | 0.126459 | -437.834429 | -437.827866 | -437.826922 | -437.865364 | 26.083 | C1N=COC2C3OC1C23 | C1=NCC2OC3C(O1)C23 | false | C1CCC2C3CC(C1)C23 | C1=NCC2OC3C(O1)C23 | 125.127 | 30.383 | -0.1893 | 3 | 0 |
99,273 | 4.54059 | 0.60251 | 0.58693 | 2.4137 | 81.18 | -0.2424 | 0.0389 | 0.2813 | 1,993.9393 | 0.191871 | -441.525554 | -441.514182 | -441.513238 | -441.563726 | 39.61 | CNC(=O)CCC(C)O | CNC(=O)CCC(C)O | true | CCC(C)CCC(C)C | 131.175 | 34.9815 | -0.1066 | 2 | 2 | |
58,661 | 1.86834 | 1.48536 | 1.14742 | 3.3639 | 80.01 | -0.2768 | 0.0264 | 0.3032 | 1,209.231 | 0.169013 | -403.15859 | -403.148445 | -403.1475 | -403.19347 | 37.172 | CC(O)C1(CC1C)C#N | CC(O)C1(C#N)CC1C | false | CCC1(C(C)C)CC1C | C1CC1 | 125.171 | 33.5078 | 0.91698 | 2 | 1 |
12,647 | 3.26465 | 1.7469 | 1.28391 | 1.4049 | 76.84 | -0.2393 | 0.0204 | 0.2597 | 1,018.5179 | 0.176857 | -349.027791 | -349.019116 | -349.018172 | -349.06052 | 32.795 | CC1CC=C(C)C1O | CC1=CCC(C)C1O | false | CC1CCC(C)C1C | C1=CCCC1 | 112.172 | 33.5448 | 1.3334 | 1 | 1 |
71,006 | 3.07565 | 1.5896 | 1.4727 | 0.9977 | 76.11 | -0.2258 | 0.0605 | 0.2862 | 974.8059 | 0.159855 | -422.933622 | -422.926352 | -422.925408 | -422.964616 | 30.734 | OC12CC3(CCC13)OC2 | OC12COC3(CCC13)C2 | false | CC12CCC3(CCC13)C2 | C1OC23CCC2C1C3 | 126.155 | 30.9738 | 0.3002 | 2 | 1 |
112,260 | 2.51803 | 1.12253 | 0.82815 | 2.5583 | 83.89 | -0.2196 | -0.0213 | 0.1983 | 1,459.4941 | 0.192031 | -404.346812 | -404.336625 | -404.335681 | -404.382316 | 36.853 | CCC1N(CC)CC1=O | CCC1C(=O)CN1CC | false | CCC1CC(C)C1CC | O=C1CNC1 | 127.187 | 36.333 | 0.6696 | 2 | 0 |
42,161 | 3.88463 | 1.1272 | 0.89544 | 1.1661 | 72.17 | -0.2533 | -0.0932 | 0.1601 | 1,228.7961 | 0.098284 | -436.646025 | -436.637192 | -436.636248 | -436.680578 | 30.646 | O=C(C#C)C(=O)N1CC1 | C#CC(=O)C(=O)N1CC1 | false | CCC(C)C(C)C1CC1 | C1CN1 | 123.111 | 30.42 | -0.9691 | 2 | 0 |
101,814 | 4.08728 | 0.58836 | 0.53455 | 2.2855 | 78.95 | -0.2548 | 0.0606 | 0.3154 | 2,074.4338 | 0.203008 | -462.560677 | -462.549386 | -462.548442 | -462.59789 | 40.911 | CC(O)CCC(O)CO | CC(O)CCC(O)CO | true | CCC(C)CCC(C)C | 134.175 | 34.0074 | -0.4994 | 3 | 3 | |
31,121 | 2.1327 | 1.59894 | 0.95305 | 2.5703 | 80.05 | -0.1699 | 0.0531 | 0.2229 | 1,232.4108 | 0.160164 | -419.23999 | -419.230456 | -419.229512 | -419.273929 | 35.701 | CC1=CNC(N)=C1CO | Cc1c[nH]c(N)c1CO | false | CCC1C(C)CCC1C | c1cc[nH]c1 | 126.159 | 35.8649 | 0.39762 | 2 | 3 |
127,628 | 3.59407 | 1.67839 | 1.15248 | 4.8677 | 69.86 | -0.2457 | -0.0213 | 0.2245 | 979.4295 | 0.103888 | -429.023614 | -429.016443 | -429.015499 | -429.056134 | 26.022 | CN1N=CC2=C1NN=N2 | Cn1ncc2nn[nH]c21 | false | CC1CCC2CCCC12 | c1n[nH]c2[nH]nnc12 | 123.119 | 30.6547 | -0.3086 | 4 | 1 |
9,868 | 4.9834 | 0.93821 | 0.84626 | 4.2167 | 79.75 | -0.2584 | -0.0541 | 0.2043 | 1,343.1877 | 0.128381 | -346.576169 | -346.567487 | -346.566543 | -346.610099 | 30.343 | CC1(CC1)C#CC=O | CC1(C#CC=O)CC1 | false | CCCCC1(C)CC1 | C1CC1 | 108.14 | 31.181 | 0.9888 | 1 | 0 |
60,186 | 2.38499 | 1.16117 | 0.92689 | 1.3503 | 85.82 | -0.2278 | 0.0496 | 0.2775 | 1,368.8918 | 0.178898 | -387.040529 | -387.030282 | -387.029338 | -387.07606 | 38.139 | CC(C)OC1CC1C#C | C#CC1CC1OC(C)C | false | CCC1CC1CC(C)C | C1CC1 | 124.183 | 36.949 | 1.4331 | 1 | 0 |
3,103 | 3.55854 | 2.01839 | 1.62959 | 1.2798 | 71.65 | -0.2105 | 0.0801 | 0.2906 | 885.2265 | 0.181804 | -291.017996 | -291.00923 | -291.008286 | -291.050839 | 31.671 | CCN1C(C)C1C | CCN1C(C)C1C | true | CCC1C(C)C1C | C1CN1 | 99.177 | 31.304 | 1.0989 | 1 | 0 |
52,157 | 3.91251 | 0.75908 | 0.72536 | 2.9806 | 83.6 | -0.2444 | -0.0183 | 0.2261 | 1,617.1161 | 0.182107 | -387.069011 | -387.059975 | -387.05903 | -387.104278 | 33.202 | O=CCCC1C2CCC12 | O=CCCC1C2CCC12 | true | CCCCC1C2CCC12 | C1CC2CC12 | 124.183 | 35.002 | 1.6215 | 1 | 0 |
22,734 | 2.39741 | 1.38911 | 0.98702 | 2.0802 | 80.96 | -0.2337 | -0.0028 | 0.2309 | 1,234.6904 | 0.158168 | -419.126771 | -419.117642 | -419.116698 | -419.160914 | 34.168 | CC1CC2(CN2)C1=NO | CC1CC2(CN2)C1=NO | true | CCC1C(C)CC12CC2 | N=C1CCC12CN2 | 126.159 | 33.7362 | 0.1984 | 3 | 2 |
121,328 | 3.1476 | 1.13551 | 0.87785 | 3.4866 | 72 | -0.2524 | 0.0093 | 0.2616 | 1,319.2611 | 0.159376 | -460.195751 | -460.186642 | -460.185698 | -460.230969 | 32.132 | COCC1CCOC1=O | COCC1CCOC1=O | true | CCCC1CCCC1C | O=C1CCCO1 | 130.143 | 30.942 | 0.1959 | 3 | 0 |
84,266 | 3.33172 | 1.49887 | 1.10301 | 3.9788 | 73.81 | -0.217 | -0.0312 | 0.1857 | 1,069.6216 | 0.12497 | -437.865555 | -437.857798 | -437.856854 | -437.89799 | 28.563 | CN1C=C2COC2C1=O | CN1C=C2COC2C1=O | true | CC1CC2CCC2C1C | O=C1NC=C2COC12 | 125.127 | 30.593 | -0.2589 | 2 | 0 |
34,724 | 3.59994 | 1.46896 | 1.43714 | 1.9266 | 79.81 | -0.2413 | 0.0454 | 0.2867 | 977.0623 | 0.150248 | -364.774125 | -364.767295 | -364.766351 | -364.805081 | 28.526 | C#CC1C2CC3C(C2)N13 | C#CC1C2CC3C(C2)N13 | true | CCC1C2CC3C(C2)C13 | C1C2CC3C1N3C2 | 119.167 | 34.76 | 0.4646 | 1 | 0 |
15,695 | 3.45304 | 1.74979 | 1.23504 | 2.169 | 64.53 | -0.215 | -0.0274 | 0.1875 | 975.9051 | 0.142404 | -400.997031 | -400.989026 | -400.988082 | -401.029837 | 28.848 | COC1CNCC1=O | COC1CNCC1=O | true | CCC1CCCC1C | O=C1CCNC1 | 115.132 | 28.6737 | -0.8263 | 3 | 1 |
50,925 | 2.15994 | 1.17153 | 0.80125 | 4.0847 | 76.34 | -0.2759 | -0.0005 | 0.2754 | 1,397.0832 | 0.132941 | -421.792039 | -421.782585 | -421.781641 | -421.827823 | 33.269 | O=COC(C#C)C1CC1 | C#CC(OC=O)C1CC1 | false | CCCC(CC)C1CC1 | C1CC1 | 124.139 | 32.494 | 0.5712 | 2 | 0 |
108,620 | 2.2699 | 1.45974 | 1.09243 | 0.1627 | 92.81 | -0.2024 | 0.0296 | 0.232 | 1,255.3709 | 0.206546 | -351.140838 | -351.131829 | -351.130884 | -351.174518 | 34.981 | CCC1=C(C)C2CC1C2 | CCC1=C(C)C2CC1C2 | true | CCC1C2CC(C2)C1C | C1=CC2CC1C2 | 122.211 | 39.205 | 2.7527 | 0 | 0 |
39,859 | 3.1661 | 1.88438 | 1.5316 | 1.4262 | 70.64 | -0.2277 | 0.0521 | 0.2798 | 885.6211 | 0.139232 | -417.909069 | -417.902831 | -417.901887 | -417.939477 | 26.241 | C1NC11C2NC3C2OC13 | C1NC12C1NC3C1OC32 | false | C1C2C3CC2C2(CC2)C13 | C1NC12C1NC3C1OC32 | 124.143 | 30.1064 | -1.5502 | 3 | 2 |
81,652 | 2.68813 | 1.49797 | 1.22919 | 0.31 | 90.12 | -0.2276 | 0.0234 | 0.251 | 1,148.3639 | 0.208697 | -351.158484 | -351.150325 | -351.149381 | -351.190584 | 33.427 | CC1C2CC1C=CCC2 | CC1C2C=CCCC1C2 | false | CC1C2CCCCC1C2 | C1=CC2CC(CC1)C2 | 122.211 | 39.135 | 2.6086 | 0 | 0 |
66,702 | 3.12514 | 1.7252 | 1.43248 | 2.5032 | 67.73 | -0.2208 | -0.0123 | 0.2084 | 903.5681 | 0.113178 | -420.588302 | -420.581762 | -420.580817 | -420.618954 | 27.03 | OC12C3C4C3C(=O)C1C24 | O=C1C2C3C2C2(O)C1C32 | false | CC1C2C3C2C2(C)C1C32 | O=C1C2C3C2C2C1C32 | 122.123 | 27.4068 | -0.578 | 2 | 1 |
129,660 | 3.2202 | 1.367 | 0.96315 | 3.3472 | 68.98 | -0.2054 | -0.0645 | 0.1409 | 1,125.5345 | 0.101436 | -470.002743 | -469.994435 | -469.993491 | -470.03557 | 30.247 | NC1=C(N)C(C=O)=NO1 | Nc1onc(C=O)c1N | false | CCC1CCC(C)C1C | c1cnoc1 | 127.103 | 30.7153 | -0.3485 | 5 | 2 |
63,988 | 2.86538 | 1.43305 | 1.2715 | 1.0928 | 77.38 | -0.2445 | 0.0775 | 0.322 | 1,090.1708 | 0.183306 | -424.224064 | -424.215734 | -424.21479 | -424.256671 | 33.372 | CC1(O)CC2COCC12 | CC1(O)CC2COCC21 | false | CC1(C)CC2CCCC21 | C1CC2COCC12 | 128.171 | 33.0398 | 0.4037 | 2 | 1 |
109,897 | 2.59826 | 1.44397 | 1.17776 | 2.3127 | 78.18 | -0.2362 | 0.0644 | 0.3007 | 1,150.4566 | 0.181972 | -424.179544 | -424.170434 | -424.169489 | -424.213738 | 33.562 | COC1C(C)C2OCC12 | COC1C(C)C2OCC12 | true | CCC1C(C)C2CCC12 | C1CC2OCC12 | 128.171 | 33.191 | 0.6661 | 2 | 0 |
80,315 | 3.65252 | 1.23185 | 1.17037 | 4.9613 | 72.16 | -0.2659 | -0.061 | 0.2049 | 1,077.466 | 0.113188 | -416.809387 | -416.801722 | -416.800778 | -416.841824 | 28.287 | CC1C2OC(=NC12)C#N | CC1C2N=C(C#N)OC12 | false | CCC1CC2C(C)C2C1 | C1=NC2CC2O1 | 122.127 | 30.873 | 0.32558 | 3 | 0 |
77,689 | 2.50338 | 1.39073 | 1.19079 | 0.4784 | 78.91 | -0.2293 | 0.0663 | 0.2956 | 1,171.9076 | 0.179538 | -424.203441 | -424.193732 | -424.192787 | -424.237588 | 37.202 | CC1(C)OC2(CC2)C1O | CC1(C)OC2(CC2)C1O | true | CC1C(C)(C)CC12CC2 | C1CC2(CC2)O1 | 128.171 | 33.1358 | 0.6887 | 2 | 1 |
60,574 | 3.60599 | 0.94215 | 0.84421 | 3.0481 | 79.35 | -0.2348 | 0.0584 | 0.2933 | 1,438.8623 | 0.182556 | -420.348221 | -420.33848 | -420.337536 | -420.383307 | 35.791 | CC1NC1C(O)C1CN1 | CC1NC1C(O)C1CN1 | true | CC1CC1C(C)C1CC1 | C1NC1CC1CN1 | 128.175 | 34.1832 | -1.3206 | 3 | 3 |
54,780 | 3.70995 | 1.28497 | 1.15197 | 2.371 | 72.16 | -0.2353 | -0.0304 | 0.2049 | 1,086.9956 | 0.134993 | -421.788033 | -421.780199 | -421.779254 | -421.8214 | 29.813 | CC(=O)C1C2OC1C=C2 | CC(=O)C1C2C=CC1O2 | false | CC(C)C1C2CCC1C2 | C1=CC2CC1O2 | 124.139 | 31.972 | 0.5288 | 2 | 0 |
130,294 | 3.26958 | 1.51857 | 1.05444 | 3.083 | 71.45 | -0.222 | 0.0081 | 0.2301 | 1,082.9206 | 0.127613 | -434.044729 | -434.037276 | -434.036332 | -434.076662 | 28.518 | NC1=NOC2=C1CNC2 | Nc1noc2c1CNC2 | false | CC1CCC2CCCC12 | c1noc2c1CNC2 | 125.131 | 31.4591 | -0.14 | 4 | 2 |
38,545 | 3.29935 | 1.64054 | 1.22446 | 1.0678 | 79.67 | -0.2213 | 0.016 | 0.2373 | 1,017.6149 | 0.149809 | -401.891803 | -401.884779 | -401.883835 | -401.922957 | 28.475 | C1N2CC3=CCOCC123 | C1=C2CN3CC23COC1 | false | C1CCC23CC2CC3C1 | C1=C2CN3CC23COC1 | 123.155 | 33.206 | 0.011 | 2 | 0 |
38,754 | 2.36143 | 2.30969 | 1.79941 | 1.8485 | 72.51 | -0.229 | 0.0664 | 0.2954 | 867.4335 | 0.163583 | -423.022316 | -423.01601 | -423.015066 | -423.052717 | 26.861 | C1C2CC3COC1C2O3 | C1OC2CC3CC1OC32 | false | C1CC2CC3CC1CC23 | C1OC2CC3CC1OC32 | 126.155 | 31.125 | 0.5626 | 2 | 0 |
68,580 | 4.13424 | 0.97294 | 0.91195 | 4.0332 | 84.22 | -0.3016 | 0.0363 | 0.3379 | 1,342.2165 | 0.171119 | -365.993566 | -365.984925 | -365.983981 | -366.027023 | 33.153 | CC12CC(CC#N)(C1)C2 | CC12CC(CC#N)(C1)C2 | true | CCCC12CC(C)(C1)C2 | C1C2CC1C2 | 121.183 | 34.621 | 2.09028 | 1 | 0 |
44,812 | 3.05028 | 1.36171 | 1.14497 | 2.221 | 68.97 | -0.2496 | 0.0045 | 0.2541 | 1,075.7008 | 0.124514 | -437.848297 | -437.840651 | -437.839707 | -437.881027 | 28.693 | O=C1NC2CC12C1CO1 | O=C1NC2CC12C1CO1 | true | CC1CC2CC12C1CC1 | O=C1NC2CC12C1CO1 | 125.127 | 28.7207 | -0.7263 | 2 | 1 |
91,105 | 3.23881 | 1.70194 | 1.37645 | 2.1686 | 76.62 | -0.223 | -0.0132 | 0.2098 | 955.6221 | 0.149564 | -401.878834 | -401.87182 | -401.870876 | -401.909853 | 28.864 | OC1CC2C3N2CC=C13 | OC1CC2C3C1=CCN23 | false | CC1CC2C3CCC1C32 | C1=C2CCC3C2N3C1 | 123.155 | 32.9888 | -0.2562 | 2 | 1 |
33,892 | 3.79014 | 1.26481 | 1.14745 | 0.9179 | 86.98 | -0.2213 | 0.0358 | 0.2571 | 1,126.7212 | 0.159528 | -348.670553 | -348.66285 | -348.661906 | -348.702354 | 31.621 | C#CC12CC1C1CCC21 | C#CC12CC1C1CCC12 | false | CCC12CC1C1CCC12 | C1CC2C1C1CC21 | 118.179 | 35.587 | 1.6657 | 0 | 0 |
81,665 | 3.67133 | 1.33225 | 1.26107 | 4.8605 | 73.13 | -0.241 | 0.05 | 0.2911 | 1,064.2578 | 0.149015 | -439.086429 | -439.078899 | -439.077955 | -439.118366 | 29.766 | CC1C2CC1OC(=N)O2 | CC1C2CC1OC(=N)O2 | true | CC1CC2CC(C1)C2C | N=C1OC2CC(C2)O1 | 127.143 | 31.2537 | 0.74497 | 3 | 1 |
128,529 | 2.32599 | 1.38489 | 0.87284 | 2.3076 | 69.14 | -0.2673 | -0.1003 | 0.1669 | 1,213.7307 | 0.075387 | -468.815843 | -468.806827 | -468.805882 | -468.85068 | 29.453 | COC1=C(N=NO1)C#N | COc1onnc1C#N | false | CCC1CCCC1CC | c1conn1 | 125.087 | 25.565 | -0.05012 | 5 | 0 |
49,735 | 2.73814 | 1.31717 | 1.27304 | 3.4568 | 73.19 | -0.2359 | -0.0321 | 0.2038 | 1,083.6468 | 0.148882 | -439.055717 | -439.047958 | -439.047014 | -439.088203 | 29.554 | O=CC1C2COCCN12 | O=CC1C2COCCN12 | true | CCC1C2CCCCC12 | C1CN2CC2CO1 | 127.143 | 31.165 | -0.7317 | 3 | 0 |
52,273 | 3.36914 | 0.98517 | 0.8034 | 4.5426 | 75.18 | -0.2518 | -0.0336 | 0.2182 | 1,406.9146 | 0.146393 | -439.085743 | -439.076603 | -439.075659 | -439.120978 | 32.227 | N=COCC1CCC1=O | N=COCC1CCC1=O | true | CCCCC1CCC1C | O=C1CCC1 | 127.143 | 32.4667 | 0.58917 | 3 | 1 |
112,236 | 2.10956 | 1.45891 | 0.95921 | 3.4283 | 67.29 | -0.2857 | -0.0097 | 0.276 | 1,183.2784 | 0.112294 | -453.943833 | -453.935313 | -453.934368 | -453.977723 | 30.37 | OCC1OC(=N)C1C#N | N#CC1C(=N)OC1CO | false | CCC1CC(C)C1CC | N=C1CCO1 | 126.115 | 28.7885 | -0.50545 | 4 | 2 |
40,998 | 3.88353 | 1.52534 | 1.44824 | 2.02 | 79.49 | -0.2362 | 0.0656 | 0.3019 | 967.9795 | 0.161538 | -385.770144 | -385.763694 | -385.76275 | -385.800588 | 27.556 | C1OC2C3C4CCC3C124 | C1CC2C3C1C21COC31 | false | C1CC2C3C1C21CCC31 | C1CC2C3C1C21COC31 | 122.167 | 31.877 | 1.0412 | 1 | 0 |
133,818 | 3.33847 | 2.42563 | 2.02591 | 1.179 | 70.06 | -0.2326 | 0.0385 | 0.2711 | 736.3952 | 0.12678 | -400.58001 | -400.574775 | -400.57383 | -400.609175 | 23.674 | C1N2C3C4C5OC1(C35)C24 | C1N2C3C4C5OC1(C53)C42 | false | C1C2C3C4C5CC1(C24)C53 | C1N2C3C4C5OC1(C53)C42 | 121.139 | 28.866 | -0.55 | 2 | 0 |
124,556 | 2.48956 | 1.35869 | 1.00719 | 4.021 | 76.89 | -0.287 | -0.0319 | 0.2551 | 1,238.8919 | 0.157832 | -419.191241 | -419.181894 | -419.18095 | -419.22589 | 33.757 | CC(C)C1=NON=C1C | Cc1nonc1C(C)C | false | CC(C)C1CCCC1C | c1cnon1 | 126.159 | 33.124 | 1.50142 | 3 | 0 |
59,057 | 2.0571 | 1.23801 | 1.00854 | 1.3815 | 89.51 | -0.2385 | 0.0676 | 0.306 | 1,388.5438 | 0.225723 | -389.489372 | -389.477971 | -389.477027 | -389.525169 | 42.598 | CC(C)C1C(O)C1(C)C | CC(C)C1C(O)C1(C)C | true | CC(C)C1C(C)C1(C)C | C1CC1 | 128.215 | 38.1158 | 1.6593 | 1 | 1 |
110,153 | 2.54379 | 1.16681 | 0.88287 | 2.2891 | 80.68 | -0.2672 | 0.0087 | 0.2759 | 1,339.6978 | 0.145907 | -401.917509 | -401.908249 | -401.907304 | -401.951941 | 33.872 | CCC1C(OC1=N)C#C | C#CC1OC(=N)C1CC | false | CCC1CC(C)C1CC | N=C1CCO1 | 123.155 | 35.2137 | 1.02187 | 2 | 1 |
32,645 | 3.57367 | 0.9691 | 0.81252 | 2.9788 | 83.86 | -0.1754 | 0.0417 | 0.2171 | 1,473.8625 | 0.172152 | -399.364807 | -399.355356 | -399.354412 | -399.39972 | 34.285 | CCN1C=NC(NC)=C1 | CCn1cnc(NC)c1 | false | CCC1CCC(CC)C1 | c1c[nH]cn1 | 125.175 | 37.4477 | 0.9447 | 3 | 1 |
61,093 | 3.00255 | 0.86114 | 0.70005 | 5.2978 | 76.92 | -0.2715 | -0.0364 | 0.2352 | 1,555.8745 | 0.123258 | -434.109927 | -434.10045 | -434.099506 | -434.145257 | 32.615 | CC(N=CNC=O)C#N | CC(C#N)N=CNC=O | false | CCCCCC(C)CC | 125.131 | 32.7667 | -0.32722 | 3 | 1 | |
14,494 | 3.63349 | 2.07152 | 1.55137 | 5.1126 | 65.52 | -0.2638 | 0.0206 | 0.2843 | 820.8687 | 0.118354 | -362.601653 | -362.594594 | -362.59365 | -362.632668 | 26.844 | CC1(C#N)C2CC1O2 | CC1(C#N)C2CC1O2 | true | CCC1(C)C2CC1C2 | C1C2CC1O2 | 109.128 | 26.998 | 0.68738 | 2 | 0 |
30,101 | 3.66827 | 1.27671 | 1.13976 | 1.9031 | 75.2 | -0.2124 | 0.0175 | 0.23 | 1,110.3401 | 0.137102 | -418.013533 | -418.005707 | -418.004763 | -418.046458 | 29.213 | CC1CN1C1=NC=CO1 | CC1CN1c1ncco1 | false | CC1CC1C1CCCC1 | c1coc(N2CC2)n1 | 124.143 | 33.311 | 0.8831 | 3 | 0 |
64,137 | 3.18246 | 1.19815 | 1.11589 | 3.1087 | 72 | -0.2802 | 0.0073 | 0.2875 | 1,160.0252 | 0.146163 | -439.10821 | -439.099164 | -439.09822 | -439.142515 | 33.164 | CC1(C)OCC(O1)C#N | CC1(C)OCC(C#N)O1 | false | CCC1CCC(C)(C)C1 | C1COCO1 | 127.143 | 30.517 | 0.66148 | 3 | 0 |
75,499 | 2.44803 | 1.6293 | 1.19649 | 0.262 | 90.93 | -0.2199 | 0.0288 | 0.2487 | 1,153.7706 | 0.208747 | -351.161501 | -351.153345 | -351.1524 | -351.193665 | 33.402 | CC1=CCCC2CC1C2 | CC1=CCCC2CC1C2 | true | CC1CCCC2CC1C2 | C1=CC2CC(CC1)C2 | 122.211 | 39.205 | 2.7527 | 0 | 0 |
78,535 | 2.27677 | 1.53592 | 1.21976 | 1.0832 | 82.84 | -0.2013 | 0.0812 | 0.2824 | 1,152.8506 | 0.180588 | -387.013302 | -387.004071 | -387.003127 | -387.046562 | 36.197 | CC1C2C3(C)CC3C12O | CC1C2C3(C)CC3C12O | true | CC1C2C3(C)CC3C12C | C1C2C1C1CC21 | 124.183 | 33.8178 | 1.0232 | 1 | 1 |
20,377 | 6.33997 | 1.55032 | 1.3828 | 2.8949 | 63.68 | -0.2745 | -0.0241 | 0.2504 | 877.1863 | 0.109525 | -374.870548 | -374.864151 | -374.863207 | -374.902376 | 23.127 | C1CC1N1N=CN=N1 | c1nnn(C2CC2)n1 | false | C1CCC(C2CC2)C1 | c1nnn(C2CC2)n1 | 110.12 | 26.088 | 0.008 | 4 | 0 |
129,548 | 3.21696 | 1.24084 | 1.02574 | 1.0542 | 68.05 | -0.2663 | -0.0333 | 0.2331 | 1,135.6087 | 0.100968 | -432.815856 | -432.807629 | -432.806685 | -432.849999 | 29.22 | NC(C#C)C1=NC=NO1 | C#CC(N)c1ncno1 | false | CCC(C)C1CCCC1 | c1ncon1 | 123.115 | 30.0594 | -0.2974 | 4 | 1 |
62,641 | 2.8648 | 1.59286 | 1.19473 | 1.8662 | 82.27 | -0.2238 | 0.081 | 0.3048 | 1,108.4197 | 0.179982 | -387.010994 | -387.002121 | -387.001177 | -387.04377 | 35.015 | CC1(C)C2C3OC2(C)C13 | CC1(C)C2C3OC2(C)C31 | false | CC1(C)C2C3CC2(C)C31 | C1C2C3OC2C13 | 124.183 | 34.039 | 1.4297 | 1 | 0 |
22,177 | 2.25697 | 1.49 | 1.11454 | 1.6338 | 70.88 | -0.2572 | -0.0068 | 0.2504 | 1,135.3669 | 0.145616 | -476.181369 | -476.172115 | -476.171171 | -476.215221 | 34.459 | CC1(O)COCC1=NO | CC1(O)COCC1=NO | true | CCC1CCCC1(C)C | N=C1CCOC1 | 131.131 | 30.6643 | -0.4022 | 4 | 2 |
73,062 | 3.21646 | 1.08866 | 0.97723 | 2.9189 | 74.71 | -0.236 | 0.0297 | 0.2657 | 1,259.6874 | 0.146992 | -439.069433 | -439.060738 | -439.059794 | -439.103507 | 31.946 | CC12OCC1C2NC=O | CC12OCC1C2NC=O | true | CCCC1C2CCC12C | C1OC2CC12 | 127.143 | 30.8347 | -0.4803 | 2 | 1 |
27,954 | 3.65159 | 1.13662 | 0.86747 | 4.6162 | 84.18 | -0.2154 | -0.0547 | 0.1606 | 1,263.23 | 0.126199 | -400.832271 | -400.824524 | -400.82358 | -400.864423 | 29.888 | NC1=CC(C=O)=CC=C1 | Nc1cccc(C=O)c1 | false | CCC1CCCC(C)C1 | c1ccccc1 | 121.139 | 36.2419 | 1.0813 | 2 | 1 |
35,880 | 2.21504 | 1.58188 | 1.11146 | 1.2366 | 78.53 | -0.2559 | 0.0356 | 0.2915 | 1,120.9122 | 0.134598 | -384.619936 | -384.611091 | -384.610146 | -384.653803 | 32.764 | C#CC1CCOC1C#C | C#CC1CCOC1C#C | true | CCC1CCCC1CC | C1CCOC1 | 120.151 | 35.513 | 0.6579 | 1 | 0 |
9,105 | 4.99569 | 0.93356 | 0.79821 | 3.5862 | 68.73 | -0.2539 | -0.0283 | 0.2255 | 1,392.9207 | 0.137779 | -401.009844 | -400.999867 | -400.998923 | -401.047051 | 32.248 | CN=C(C)OCC=O | CN=C(C)OCC=O | true | CCCCC(C)CC | 115.132 | 31.049 | 0.2501 | 3 | 0 | |
43,373 | 3.01378 | 1.421 | 1.01882 | 3.1956 | 78.8 | -0.231 | -0.047 | 0.1839 | 1,156.1528 | 0.148303 | -401.94676 | -401.938799 | -401.937855 | -401.980036 | 29.966 | O=C1C=CCC1N1CC1 | O=C1C=CCC1N1CC1 | true | CC1CCCC1C1CC1 | O=C1C=CCC1N1CC1 | 123.155 | 34.125 | 0.1996 | 2 | 0 |
26,037 | 3.2228 | 1.28844 | 0.96534 | 1.1708 | 74.61 | -0.2326 | 0.0157 | 0.2484 | 1,177.4921 | 0.126213 | -396.989046 | -396.980825 | -396.979881 | -397.022903 | 29.815 | CC(C#N)C1=NC=CN1 | CC(C#N)c1ncc[nH]1 | false | CCC(C)C1CCCC1 | c1c[nH]cn1 | 121.143 | 32.6157 | 1.03678 | 2 | 1 |
125,916 | 4.38029 | 1.29775 | 1.06176 | 4.733 | 70.65 | -0.2183 | 0.0072 | 0.2256 | 1,103.5663 | 0.125873 | -437.877015 | -437.869744 | -437.868799 | -437.909478 | 27.555 | CC1CC2=C(ON=C2)O1 | CC1Cc2cnoc2O1 | false | CC1CC2CCCC2C1 | c1noc2c1CCO2 | 125.127 | 30.297 | 0.998 | 3 | 0 |
54,068 | 2.33311 | 1.25042 | 0.85112 | 5.8209 | 70.13 | -0.2666 | -0.0424 | 0.2242 | 1,295.2344 | 0.107455 | -457.756466 | -457.746739 | -457.745795 | -457.791956 | 33.435 | CC(=O)C(OC=O)C#C | C#CC(OC=O)C(C)=O | false | CCCC(CC)C(C)C | 126.111 | 30.451 | -0.2498 | 3 | 0 | |
102,543 | 1.83958 | 1.47726 | 1.03915 | 3.6878 | 74.25 | -0.2515 | 0.0629 | 0.3144 | 1,248.2824 | 0.180406 | -461.332665 | -461.322517 | -461.321573 | -461.367557 | 37.616 | CC1(CO1)C(CO)CO | CC1(C(CO)CO)CO1 | false | CCC(CC)C1(C)CC1 | C1CO1 | 132.159 | 32.0186 | -0.6239 | 3 | 2 |
25,855 | 4.2116 | 1.1053 | 0.88034 | 6.724 | 68.37 | -0.239 | -0.0593 | 0.1798 | 1,229.8517 | 0.100223 | -473.898454 | -473.890237 | -473.889292 | -473.932183 | 29.07 | CC(=O)C1=CNC(=O)O1 | CC(=O)c1c[nH]c(=O)o1 | false | CC1CCC(C(C)C)C1 | O=c1[nH]cco1 | 127.099 | 29.3332 | 0.1705 | 3 | 1 |
120,985 | 3.64894 | 0.96798 | 0.89554 | 2.1879 | 79.05 | -0.2373 | 0.0741 | 0.3114 | 1,402.8747 | 0.182098 | -424.183137 | -424.174219 | -424.173275 | -424.217638 | 32.972 | CCOC1CC2OCC12 | CCOC1CC2OCC12 | true | CCCC1CC2CCC12 | C1CC2OCC12 | 128.171 | 33.261 | 0.8102 | 2 | 0 |
24,476 | 4.09159 | 1.61666 | 1.1588 | 3.7192 | 80.05 | -0.2008 | -0.0609 | 0.1399 | 965.3268 | 0.104828 | -399.590801 | -399.584802 | -399.583858 | -399.621056 | 24.252 | O1C=CC2=CN=CC2=C1 | c1cc2cncc-2co1 | false | C1CCC2CCCC2C1 | c1cc2cncc-2co1 | 119.123 | 33.125 | 1.7794 | 2 | 0 |
84,471 | 4.33037 | 1.20878 | 1.05626 | 1.9059 | 73.03 | -0.2519 | -0.0269 | 0.225 | 1,105.3724 | 0.111338 | -420.566906 | -420.559131 | -420.558187 | -420.599018 | 30.259 | OC1C=CC2(OC12)C#C | C#CC12C=CC(O)C1O2 | false | CCC12CCC(C)C1C2 | C1=CC2OC2C1 | 122.123 | 31.5838 | -0.3121 | 2 | 1 |
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