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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
85,313 | 2.0706 | 1.97098 | 1.2585 | 3.932 | 78.6 | -0.2353 | 0.0223 | 0.2576 | 1,065.6392 | 0.173262 | -403.178836 | -403.170826 | -403.169882 | -403.211518 | 31.095 | CC1CC(=O)N2CCC12 | CC1CC(=O)N2CCC12 | true | CC1CC(C)C2CCC12 | O=C1CCC2CCN12 | 125.171 | 33.899 | 0.6271 | 1 | 0 |
72,393 | 3.16349 | 1.50596 | 1.40358 | 1.3046 | 75.12 | -0.2393 | 0.007 | 0.2463 | 1,008.6916 | 0.159093 | -423.026056 | -423.018128 | -423.017184 | -423.057638 | 32.529 | CC12CC(O)(CO1)C=C2 | CC12C=CC(O)(CO1)C2 | false | CC12CCC(C)(CC1)C2 | C1=CC2CC1CO2 | 126.155 | 33.0638 | 0.4663 | 2 | 1 |
122,935 | 4.09704 | 0.58024 | 0.52704 | 1.8754 | 84.35 | -0.252 | -0.0217 | 0.2303 | 2,145.4185 | 0.20202 | -425.438222 | -425.42676 | -425.425816 | -425.476411 | 39.192 | CCCOCC(C)C=O | CCCOCC(C)C=O | true | CCCCCC(C)CC | 130.187 | 36.338 | 1.248 | 2 | 0 | |
17,349 | 4.00999 | 1.34017 | 1.12489 | 1.1901 | 80.33 | -0.2214 | 0.0889 | 0.3103 | 1,146.4755 | 0.187769 | -329.086053 | -329.077182 | -329.076238 | -329.119611 | 33.204 | CC1CC1N1CC1C | CC1CC1N1CC1C | true | CC1CC1C1CC1C | C1CC1N1CC1 | 111.188 | 33.737 | 1.0989 | 1 | 0 |
61,466 | 4.34261 | 0.84637 | 0.76209 | 4.7101 | 72.7 | -0.2349 | 0.0116 | 0.2465 | 1,487.8092 | 0.159631 | -456.35366 | -456.344235 | -456.343291 | -456.388658 | 34.565 | NC(=O)CC(O)C1CN1 | NC(=O)CC(O)C1CN1 | true | CC(C)CC(C)C1CC1 | C1CN1 | 130.147 | 31.6089 | -1.8055 | 3 | 3 |
69,009 | 2.95756 | 1.32475 | 1.20329 | 0.5896 | 69.29 | -0.2278 | 0.0541 | 0.2818 | 1,087.9771 | 0.134534 | -458.883149 | -458.875055 | -458.874111 | -458.916093 | 30.736 | OC12CC1(OC2)C1CO1 | OC12COC1(C1CO1)C2 | false | CC12CCC1(C1CC1)C2 | C1OC2(C3CO3)CC12 | 128.127 | 27.9898 | -0.711 | 3 | 1 |
57,820 | 3.7922 | 0.58022 | 0.53414 | 4.7461 | 75.57 | -0.2742 | -0.0041 | 0.2701 | 2,021.1941 | 0.132466 | -458.945212 | -458.934772 | -458.933828 | -458.98335 | 34.983 | CC(O)C#CCOC=O | CC(O)C#CCOC=O | true | CCCCCCC(C)C | 128.127 | 31.4728 | -0.4564 | 3 | 1 | |
110,692 | 2.35929 | 1.67292 | 1.30361 | 2.9605 | 74.24 | -0.239 | -0.0513 | 0.1877 | 1,030.7364 | 0.136023 | -421.826732 | -421.818801 | -421.817856 | -421.859459 | 29.768 | COC1C2C=CC(=O)C12 | COC1C2C=CC(=O)C21 | false | CCC1C2CCC(C)C12 | O=C1C=CC2CC12 | 124.139 | 31.924 | 0.3863 | 2 | 0 |
13,089 | 4.22734 | 1.21576 | 1.04183 | 3.9395 | 69.81 | -0.2763 | 0.0099 | 0.2862 | 1,145.8923 | 0.152842 | -384.957663 | -384.949269 | -384.948325 | -384.991406 | 29.921 | CC1CCC1OC=O | CC1CCC1OC=O | true | CCCC1CCC1C | C1CCC1 | 114.144 | 29.335 | 0.9579 | 2 | 0 |
12,167 | 4.09057 | 1.48226 | 1.17128 | 4.0284 | 61.51 | -0.2691 | 0.0015 | 0.2706 | 958.0089 | 0.095362 | -394.772401 | -394.764654 | -394.76371 | -394.804811 | 27.348 | OC1C(NC1=N)C#N | N#CC1NC(=N)C1O | false | CCC1CC(C)C1C | N=C1CCN1 | 111.104 | 26.2702 | -1.18005 | 3 | 3 |
35,816 | 3.04367 | 1.46655 | 1.15267 | 5.4695 | 71.96 | -0.2507 | 0.0323 | 0.2831 | 1,056.3128 | 0.139018 | -418.000493 | -417.993086 | -417.992142 | -418.032671 | 28.245 | N#CC1CNC2COC12 | N#CC1CNC2COC12 | true | CCC1CCC2CCC12 | C1CC2OCC2N1 | 124.143 | 30.6337 | -0.50322 | 3 | 1 |
6,667 | 7.09363 | 0.69171 | 0.64982 | 3.8722 | 70 | -0.2467 | -0.0225 | 0.2242 | 1,667.5008 | 0.14968 | -384.976783 | -384.966894 | -384.96595 | -385.013901 | 32.562 | CC(=O)CCCC=O | CC(=O)CCCC=O | true | CCCCCC(C)C | 114.144 | 30.596 | 0.9446 | 2 | 0 | |
116,090 | 2.76614 | 1.18688 | 0.88244 | 4.5681 | 76.6 | -0.2322 | 0.0139 | 0.2461 | 1,335.3674 | 0.171635 | -440.314183 | -440.30531 | -440.304366 | -440.348193 | 32.764 | CCN1CCOC(=O)C1 | CCN1CCOC(=O)C1 | true | CCC1CCCC(C)C1 | O=C1CNCCO1 | 129.159 | 33.073 | -0.1349 | 3 | 0 |
88,883 | 3.6885 | 0.99812 | 0.85957 | 5.9428 | 75.07 | -0.2452 | -0.0358 | 0.2094 | 1,312.2167 | 0.1235 | -434.049025 | -434.039958 | -434.039014 | -434.083288 | 33.218 | NC(=NC1CC1O)C#N | N#CC(N)=NC1CC1O | false | CCC(C)CC1CC1C | C1CC1 | 125.131 | 31.6472 | -0.99962 | 3 | 2 |
20,421 | 6.13213 | 1.48223 | 1.25974 | 3.686 | 63.74 | -0.224 | -0.009 | 0.215 | 918.8034 | 0.108512 | -378.672537 | -378.66607 | -378.665125 | -378.703796 | 23.868 | C1CN1C1=CON=C1 | c1nocc1N1CC1 | false | C1CCC(C2CC2)C1 | c1nocc1N1CC1 | 110.116 | 28.716 | 0.4946 | 3 | 0 |
53,268 | 3.87827 | 0.8434 | 0.7535 | 2.3091 | 78.95 | -0.2488 | 0.0175 | 0.2663 | 1,528.5831 | 0.133408 | -421.753036 | -421.7438 | -421.742856 | -421.788764 | 32.017 | CC#CC1OC11COC1 | CC#CC1OC12COC2 | false | CCCC1CC12CCC2 | C1OCC12CO2 | 124.139 | 31.873 | 0.1775 | 2 | 0 |
5,103 | 3.42135 | 2.14828 | 1.3354 | 4.5593 | 63.65 | -0.1743 | 0.058 | 0.2323 | 872.6653 | 0.119996 | -396.033605 | -396.025455 | -396.024511 | -396.065899 | 29.326 | CN1C(=O)NC=C1N | Cn1c(N)c[nH]c1=O | false | CC1CCC(C)C1C | O=c1[nH]cc[nH]1 | 113.12 | 30.4461 | -0.7044 | 3 | 2 |
120,736 | 3.22428 | 0.76073 | 0.68564 | 1.4501 | 90.14 | -0.2566 | 0.0766 | 0.3332 | 1,802.3707 | 0.227387 | -389.486355 | -389.475358 | -389.474414 | -389.523096 | 40.657 | CCCC1CC1C(C)O | CCCC1CC1C(C)O | true | CCCC1CC1C(C)C | C1CC1 | 128.215 | 38.1858 | 1.8034 | 1 | 1 |
50,675 | 2.16077 | 1.47419 | 1.05806 | 4.5376 | 72.75 | -0.255 | -0.0384 | 0.2166 | 1,150.8417 | 0.137021 | -418.023268 | -418.014643 | -418.013698 | -418.057857 | 30.519 | O=CC1CCNC1C#N | N#CC1NCCC1C=O | false | CCC1CCCC1CC | C1CCNC1 | 124.143 | 31.5747 | -0.31302 | 3 | 1 |
55,060 | 3.6951 | 0.8958 | 0.86047 | 2.0824 | 66.31 | -0.2673 | -0.0091 | 0.2582 | 1,332.6944 | 0.11192 | -453.968888 | -453.960114 | -453.95917 | -454.00335 | 31.258 | NC(=O)C1OC1CC#N | N#CCC1OC1C(N)=O | false | CCCC1CC1C(C)C | C1CO1 | 126.115 | 28.0854 | -0.84722 | 3 | 1 |
21,851 | 3.65688 | 1.95746 | 1.27498 | 2.7241 | 66.92 | -0.2167 | -0.0196 | 0.1971 | 865.8826 | 0.084489 | -377.504606 | -377.49759 | -377.496646 | -377.535653 | 26.247 | OC1=C(NN=C1)C#C | C#Cc1[nH]ncc1O | false | CCC1CCCC1C | c1cn[nH]c1 | 108.1 | 28.1875 | 0.0966 | 2 | 2 |
14,423 | 4.18441 | 1.85954 | 1.66476 | 0.871 | 63.62 | -0.2282 | 0.0676 | 0.2958 | 822.7974 | 0.13009 | -383.664334 | -383.657449 | -383.656504 | -383.694969 | 27.265 | CC1C2C3OC1C23O | CC1C2OC3C1C23O | false | CC1C2CC3C1C23C | C1C2OC3C1C23 | 112.128 | 26.2648 | -0.2356 | 2 | 1 |
10,283 | 2.43381 | 1.88031 | 1.12359 | 5.009 | 63.52 | -0.2559 | 0.0099 | 0.2658 | 1,025.1517 | 0.117436 | -399.785269 | -399.776731 | -399.775787 | -399.818738 | 30.251 | C[NH2+]C(C#C)C([O-])=O | C#CC([NH2+]C)C(=O)[O-] | false | CCC(CC)C(C)C | 113.116 | 25.4774 | -3.0687 | 2 | 1 | |
266 | 8.98436 | 2.12697 | 1.75865 | 2.4228 | 46.82 | -0.2644 | 0.0591 | 0.3235 | 686.248 | 0.107556 | -323.6788 | -323.671741 | -323.670797 | -323.710041 | 24.01 | CCOC(N)=O | CCOC(N)=O | true | CCCC(C)C | 89.094 | 21.2094 | 0.1016 | 2 | 1 | |
79,940 | 3.01437 | 1.71451 | 1.63729 | 2.7043 | 67.65 | -0.2419 | -0.0019 | 0.24 | 882.9727 | 0.12594 | -437.831235 | -437.824342 | -437.823398 | -437.862323 | 27.48 | OC1C2N=C3OCC3C12 | OC1C2N=C3OCC3C12 | true | CC1C2CC3CCC3C12 | C1OC2=NC3CC3C12 | 125.127 | 30.1618 | -0.5958 | 3 | 1 |
74,692 | 2.83913 | 1.45819 | 1.14923 | 1.4264 | 84.04 | -0.2259 | 0.0232 | 0.2491 | 1,143.7232 | 0.183352 | -387.099471 | -387.091245 | -387.090301 | -387.131501 | 33.734 | CC1=CC2CC(O)(C2)C1 | CC1=CC2CC(O)(C1)C2 | false | CC1CC2CC(C)(C1)C2 | C1=CC2CC(C1)C2 | 124.183 | 36.0478 | 1.4775 | 1 | 1 |
48,992 | 3.24692 | 1.48933 | 1.30824 | 2.5702 | 67.76 | -0.2529 | -0.0383 | 0.2146 | 991.0795 | 0.136679 | -458.966595 | -458.95926 | -458.958316 | -458.998603 | 28.245 | O=CC12COC(CO1)C2 | O=CC12COC(CO1)C2 | true | CCC12CCC(CC1)C2 | C1OC2COC1C2 | 128.127 | 29.104 | -0.2568 | 3 | 0 |
66,535 | 3.0297 | 1.67683 | 1.27174 | 1.2413 | 72.98 | -0.217 | 0.0119 | 0.2289 | 960.4145 | 0.098915 | -399.379165 | -399.371921 | -399.370977 | -399.410582 | 28.814 | OC12C3C1N1C3C21C#C | C#CC12C3C4C(N31)C42O | false | CCC12C3C4C(C31)C42C | C12C3C1N1C2C31 | 119.123 | 29.4188 | -1.2007 | 2 | 1 |
28,374 | 3.21234 | 1.43496 | 0.99858 | 4.2729 | 77.07 | -0.2115 | -0.055 | 0.1565 | 1,128.5859 | 0.112301 | -454.006724 | -453.998514 | -453.99757 | -454.039369 | 30.768 | CC1=NC=C(N)OC1=O | Cc1ncc(N)oc1=O | false | CC1CCC(C)C(C)C1 | O=c1cncco1 | 126.115 | 31.9224 | -0.07458 | 4 | 1 |
94,307 | 3.22638 | 1.1992 | 1.03397 | 5.0891 | 73.19 | -0.2443 | 0.0412 | 0.2855 | 1,180.7088 | 0.147217 | -439.096062 | -439.087542 | -439.086598 | -439.129396 | 32.418 | OC1CCC11CC(=O)N1 | O=C1CC2(CCC2O)N1 | false | CC1CC2(CCC2C)C1 | O=C1CC2(CCC2)N1 | 127.143 | 30.7315 | -0.6002 | 2 | 2 |
29,060 | 2.80325 | 1.72761 | 1.06887 | 2.1082 | 84.16 | -0.2249 | -0.0621 | 0.1628 | 1,049.5265 | 0.11611 | -413.022437 | -413.015095 | -413.014151 | -413.054873 | 28.083 | NC1=NC=NC=CC1=N | N=c1ccncnc1N | false | CC1CCCCCC1C | N=c1ccncnc1 | 122.131 | 32.2991 | -0.46173 | 4 | 2 |
84,633 | 2.65926 | 1.81117 | 1.51052 | 1.6442 | 78.92 | -0.2342 | -0.0066 | 0.2277 | 952.0205 | 0.16257 | -385.899474 | -385.892408 | -385.891464 | -385.930481 | 29.724 | OC1C=CC2CC1C=C2 | OC1C=CC2C=CC1C2 | false | CC1CCC2CCC1C2 | C1=CC2C=CC(C1)C2 | 122.167 | 35.8838 | 1.1094 | 1 | 1 |
16,294 | 3.49192 | 1.77638 | 1.47064 | 2.411 | 69.21 | -0.2338 | 0.0248 | 0.2586 | 878.6816 | 0.118468 | -362.581516 | -362.574223 | -362.573279 | -362.612806 | 28.332 | OC1CC2NC12C#C | C#CC12NC1CC2O | false | CCC12CC1CC2C | C1CC2NC12 | 109.128 | 29.1115 | -0.9052 | 2 | 2 |
64,228 | 3.18968 | 0.95919 | 0.89501 | 3.509 | 79.13 | -0.2561 | 0.0292 | 0.2853 | 1,379.0991 | 0.169212 | -403.157282 | -403.147546 | -403.146602 | -403.192425 | 35.363 | CC1(C)OCC1CC#N | CC1(C)OCC1CC#N | true | CCCC1CCC1(C)C | C1COC1 | 125.171 | 33.751 | 1.32508 | 2 | 0 |
103,468 | 2.29074 | 1.49363 | 1.11647 | 1.7615 | 85.8 | -0.2246 | 0.0774 | 0.302 | 1,226.8117 | 0.203895 | -388.256371 | -388.246373 | -388.245429 | -388.291074 | 37.741 | CCC1(C)C2OCC12C | CCC1(C)C2OCC21C | false | CCC1(C)C2CCC21C | C1OC2CC12 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
112,328 | 2.81939 | 1.39144 | 1.03404 | 3.0374 | 70.09 | -0.2481 | 0.0102 | 0.2584 | 1,139.4249 | 0.13766 | -455.126338 | -455.118472 | -455.117527 | -455.15899 | 30.012 | OCC1OC(=N)C2NC12 | N=C1OC(CO)C2NC12 | false | CCC1CC(C)C2CC12 | N=C1OCC2NC12 | 128.131 | 30.3972 | -1.30483 | 4 | 3 |
104,102 | 2.92309 | 1.11572 | 1.05882 | 3.3233 | 75 | -0.2358 | 0.0383 | 0.2741 | 1,233.9961 | 0.171161 | -440.333791 | -440.324485 | -440.32354 | -440.367675 | 35.056 | CC1(CO)CNC(=O)C1 | CC1(CO)CNC(=O)C1 | true | CCC1(C)CCC(C)C1 | O=C1CCCN1 | 129.159 | 32.8195 | -0.4951 | 2 | 2 |
21,566 | 4.11059 | 1.91631 | 1.30894 | 8.2903 | 61.3 | -0.2271 | -0.0544 | 0.1727 | 843.4355 | 0.085062 | -410.832668 | -410.82589 | -410.824946 | -410.863628 | 25.303 | NC1=CC(=O)N=NN1 | Nc1cc(=O)nn[nH]1 | false | CC1CCCC(C)C1 | O=c1cc[nH]nn1 | 112.092 | 27.0651 | -1.2529 | 4 | 2 |
52,457 | 10.97983 | 0.39999 | 0.39329 | 1.7114 | 75.36 | -0.2572 | -0.0328 | 0.2244 | 2,587.8255 | 0.154383 | -460.16568 | -460.154832 | -460.153887 | -460.204403 | 35.034 | O=CCCCOCC=O | O=CCCCOCC=O | true | CCCCCCCCC | 130.143 | 32.181 | 0.181 | 3 | 0 | |
96,311 | 2.25488 | 1.57512 | 0.99986 | 4.2492 | 64.6 | -0.2636 | 0.0058 | 0.2693 | 1,141.8536 | 0.136661 | -496.125232 | -496.117086 | -496.116142 | -496.158168 | 30.516 | OC1COCOC(=O)C1 | O=C1CC(O)COCO1 | false | CC1CCCCC(C)C1 | O=C1CCCOCO1 | 132.115 | 27.5348 | -0.7317 | 4 | 1 |
64,566 | 2.87823 | 1.52844 | 1.27344 | 2.4885 | 75.5 | -0.2517 | -0.043 | 0.2087 | 1,041.5004 | 0.160564 | -423.022405 | -423.014813 | -423.013868 | -423.054227 | 30.826 | OC1(C=O)C2CC1CC2 | O=CC1(O)C2CCC1C2 | false | CCC1(C)C2CCC1C2 | C1CC2CC1C2 | 126.155 | 31.8448 | 0.3463 | 2 | 1 |
74,798 | 2.69688 | 1.67622 | 1.49917 | 1.1085 | 75.7 | -0.2264 | 0.0159 | 0.2423 | 987.9734 | 0.161194 | -423.028457 | -423.021007 | -423.020063 | -423.060038 | 29.782 | CC1=CC2COCC1O2 | CC1=CC2COCC1O2 | true | CC1CC2CCCC1C2 | C1=CC2COCC1O2 | 126.155 | 33.237 | 0.7303 | 2 | 0 |
130,230 | 3.11488 | 1.54529 | 1.03699 | 4.7334 | 66.38 | -0.2433 | -0.0557 | 0.1876 | 1,053.5047 | 0.089198 | -486.033837 | -486.026058 | -486.025114 | -486.066979 | 28.612 | NC1=NOC(=N)C(=N)O1 | N=c1onc(N)oc1=N | false | CC1CCC(C)C(C)C1 | N=c1ocnoc1=N | 128.091 | 24.8908 | -1.19126 | 6 | 3 |
67,180 | 3.07738 | 1.58895 | 1.51166 | 4.6609 | 60.81 | -0.2506 | -0.0138 | 0.2368 | 903.7392 | 0.102157 | -473.791965 | -473.785313 | -473.784368 | -473.822877 | 26.48 | NC12C3OC1C(=O)OC23 | NC12C3OC1C2OC3=O | false | CC1CC2C3CC1C23C | O=C1OC2C3OC1C23 | 127.099 | 25.4594 | -1.6097 | 4 | 1 |
49,829 | 2.54262 | 1.46233 | 1.0554 | 2.3474 | 66.59 | -0.2723 | -0.0519 | 0.2204 | 1,101.6398 | 0.110903 | -457.777947 | -457.769777 | -457.768833 | -457.811547 | 29.084 | O=CC1OC(=O)C11CC1 | O=CC1OC(=O)C12CC2 | false | CCC1CC(C)C12CC2 | O=C1OCC12CC2 | 126.111 | 27.611 | -0.1091 | 3 | 0 |
1,088 | 4.13542 | 1.63335 | 1.60648 | 2.673 | 67.84 | -0.2463 | -0.0226 | 0.2237 | 893.1598 | 0.168384 | -310.940764 | -310.931873 | -310.930928 | -310.974254 | 32.047 | CC(C)(C)CC=O | CC(C)(C)CC=O | true | CCCC(C)(C)C | 100.161 | 30.136 | 1.6215 | 1 | 0 | |
130,851 | 2.32564 | 1.58515 | 0.94265 | 1.1391 | 67.23 | -0.2908 | -0.1114 | 0.1793 | 1,100.7592 | 0.065874 | -451.551456 | -451.544233 | -451.543289 | -451.583807 | 25.085 | O=CC1=C(ON=C1)C#N | N#Cc1oncc1C=O | false | CCC1CCCC1CC | c1cnoc1 | 122.083 | 26.6055 | 0.35878 | 4 | 0 |
125,984 | 4.5784 | 1.10224 | 0.94458 | 2.747 | 84.72 | -0.2247 | 0.0376 | 0.2622 | 1,293.5247 | 0.160465 | -382.069964 | -382.061385 | -382.060441 | -382.103727 | 31.505 | CC1CN2N=C(C)C=C12 | Cc1cc2n(n1)CC2C | false | CC1CC2CC(C)C2C1 | c1cc2n(n1)CC2 | 122.171 | 35.379 | 1.30862 | 2 | 0 |
67,304 | 3.18017 | 1.58227 | 1.3197 | 0.7304 | 72.19 | -0.2348 | 0.0719 | 0.3067 | 988.6801 | 0.134791 | -421.706281 | -421.698961 | -421.698016 | -421.737683 | 29.712 | OC12C3OC1C3C21CC1 | OC12C3OC1C3C21CC1 | true | CC12C3CC1C3C21CC1 | C1CC12C1C3OC1C32 | 124.139 | 28.7678 | -0.0915 | 2 | 1 |
91,334 | 2.61998 | 1.59995 | 1.21471 | 0.4339 | 81.92 | -0.2064 | 0.0818 | 0.2882 | 1,127.1679 | 0.194957 | -404.3232 | -404.314753 | -404.313809 | -404.355588 | 34.116 | CC1CN2CC(C)(C2)O1 | CC1CN2CC(C)(C2)O1 | true | CC1CC2CC(C)(C1)C2 | C1CN2CC(C2)O1 | 127.187 | 35.392 | 0.4794 | 2 | 0 |
96,526 | 2.59999 | 1.60709 | 1.07181 | 4.1955 | 68.88 | -0.2455 | 0.0328 | 0.2783 | 1,109.8859 | 0.149043 | -476.255172 | -476.246752 | -476.245808 | -476.288615 | 30.738 | CN1CCOCOC1=O | CN1CCOCOC1=O | true | CC1CCCCCC1C | O=C1NCCOCO1 | 131.131 | 29.93 | 0.0425 | 3 | 0 |
65,291 | 2.67254 | 1.35528 | 1.09705 | 4.1053 | 77.07 | -0.2854 | 0.005 | 0.2904 | 1,160.3176 | 0.145983 | -401.939923 | -401.931062 | -401.930118 | -401.973531 | 32.829 | CC1(OC11CCC1)C#N | CC1(C#N)OC12CCC2 | false | CCC1(C)CC12CCC2 | C1CC2(C1)CO2 | 123.155 | 31.685 | 1.22158 | 2 | 0 |
130,820 | 4.64648 | 1.0703 | 0.86992 | 0.9108 | 60.77 | -0.2786 | -0.1367 | 0.1419 | 1,178.0193 | 0.063697 | -488.657603 | -488.65004 | -488.649096 | -488.691024 | 25.439 | O=CC(=O)C1=CN=NO1 | O=CC(=O)c1cnno1 | false | CCC(C)C1CCCC1 | c1conn1 | 126.071 | 24.6925 | -0.5488 | 5 | 0 |
88,510 | 2.61325 | 1.1846 | 1.0594 | 2.9036 | 82.93 | -0.2437 | -0.0199 | 0.2238 | 1,260.538 | 0.181176 | -387.07655 | -387.067197 | -387.066253 | -387.111219 | 35.258 | CC1CC1C1(CC1)C=O | CC1CC1C1(C=O)CC1 | false | CCC1(C2CC2C)CC1 | C1CC1C1CC1 | 124.183 | 35.002 | 1.6215 | 1 | 0 |
26,233 | 3.67848 | 1.03636 | 0.83708 | 1.2751 | 80.56 | -0.1781 | 0.0436 | 0.2217 | 1,378.238 | 0.160014 | -419.241859 | -419.232485 | -419.231541 | -419.276028 | 35.351 | CC(O)C1=CC=C(N)N1 | CC(O)c1ccc(N)[nH]1 | false | CC1CCC(C(C)C)C1 | c1cc[nH]c1 | 126.159 | 35.8389 | 0.6502 | 2 | 3 |
124,812 | 2.54179 | 1.36868 | 1.00842 | 3.2639 | 69.79 | -0.2805 | -0.0425 | 0.2379 | 1,189.8471 | 0.134186 | -455.114558 | -455.105421 | -455.104477 | -455.148971 | 32.585 | CC(O)C1=NON=C1C | Cc1nonc1C(C)O | false | CC(C)C1CCCC1C | c1cnon1 | 128.131 | 29.6688 | 0.43132 | 4 | 1 |
84,618 | 2.42921 | 1.64225 | 1.26427 | 2.2859 | 73.97 | -0.256 | -0.0389 | 0.2171 | 1,038.4356 | 0.13483 | -421.827292 | -421.819226 | -421.818281 | -421.85989 | 30.473 | CC1C=CC2OC12C=O | CC1C=CC2OC12C=O | true | CCC12CC1CCC2C | C1=CC2OC2C1 | 124.139 | 31.972 | 0.5288 | 2 | 0 |
122,499 | 3.20845 | 0.74199 | 0.64993 | 3.6579 | 78.47 | -0.2516 | 0.0015 | 0.2531 | 1,743.8171 | 0.169016 | -440.264085 | -440.254078 | -440.253133 | -440.300306 | 34.565 | COCCC1CN1C=O | COCCC1CN1C=O | true | CCCCC1CC1CC | C1CN1 | 129.159 | 33.051 | -0.1365 | 2 | 0 |
4,232 | 3.71986 | 2.52218 | 2.04337 | 3.9007 | 37.93 | -0.2637 | 0.0017 | 0.2653 | 624.0513 | 0.063437 | -487.002792 | -486.996143 | -486.995199 | -487.034002 | 23.621 | NC(=N)C(F)(F)F | N=C(N)C(F)(F)F | false | CC(C)C(C)(C)C | 112.054 | 17.9691 | 0.48467 | 1 | 2 | |
100,678 | 2.56259 | 0.92705 | 0.84499 | 0.0186 | 98.95 | -0.2881 | 0.0767 | 0.3649 | 1,632.7353 | 0.272741 | -354.772429 | -354.760229 | -354.759285 | -354.809054 | 46.246 | CCC(C)C(C)(C)CC | CCC(C)C(C)(C)CC | true | CCC(C)C(C)(C)CC | 128.259 | 43.527 | 3.4687 | 0 | 0 | |
44,402 | 3.51651 | 1.50178 | 1.47081 | 2.9692 | 78.22 | -0.2379 | -0.0297 | 0.2082 | 948.1889 | 0.136781 | -384.599544 | -384.592881 | -384.591937 | -384.630358 | 27.92 | O=C1CC2C3CC12C=C3 | O=C1CC2C3C=CC12C3 | false | CC1CC2C3CCC12C3 | O=C1CC2C3C=CC12C3 | 120.151 | 32.794 | 1.1515 | 1 | 0 |
93,393 | 2.59978 | 1.67988 | 1.26607 | 3.3447 | 67.65 | -0.2653 | -0.0034 | 0.2619 | 1,004.0757 | 0.137402 | -458.982648 | -458.975051 | -458.974106 | -459.014945 | 29.561 | OC1COC(=O)C2CC12 | O=C1OCC(O)C2CC12 | false | CC1CCC(C)C2CC12 | O=C1OCCC2CC12 | 128.127 | 28.5628 | -0.4598 | 3 | 1 |
80,049 | 2.73028 | 1.71168 | 1.42663 | 2.1211 | 77.33 | -0.2173 | 0.0043 | 0.2216 | 972.5067 | 0.149343 | -401.907297 | -401.899908 | -401.898964 | -401.938783 | 30.159 | OC1C2C=CC3(CN3)C12 | OC1C2C=CC3(CN3)C12 | true | CC1C2CCC3(CC3)C12 | C1=CC2(CN2)C2CC12 | 123.155 | 32.8605 | -0.4949 | 2 | 2 |
119,004 | 2.57433 | 1.16745 | 1.0245 | 0.4779 | 81.88 | -0.2543 | 0.0866 | 0.3408 | 1,338.5073 | 0.205063 | -425.447048 | -425.437147 | -425.436203 | -425.482364 | 36.794 | CCOC1(C)CCCO1 | CCOC1(C)CCCO1 | true | CCCC1(C)CCCC1 | C1CCOC1 | 130.187 | 35.217 | 1.5495 | 2 | 0 |
54,544 | 3.4143 | 1.32666 | 1.26575 | 2.5006 | 75.43 | -0.2388 | -0.019 | 0.2199 | 1,064.8064 | 0.147053 | -401.897754 | -401.889648 | -401.888704 | -401.931486 | 30.269 | CC(=O)C12CC3C1N3C2 | CC(=O)C12CC3C1N3C2 | true | CC(C)C12CC3C(C1)C32 | C1C2CN3C1C23 | 123.155 | 32.013 | 0.0319 | 2 | 0 |
86,198 | 2.27118 | 1.35553 | 1.119 | 1.4137 | 87.92 | -0.2572 | 0.0682 | 0.3253 | 1,273.1558 | 0.228892 | -389.513988 | -389.503769 | -389.502825 | -389.548364 | 39.69 | CC1CC(O)C(C)C1C | CC1CC(O)C(C)C1C | true | CC1CC(C)C(C)C1C | C1CCCC1 | 128.215 | 38.1158 | 1.6593 | 1 | 1 |
55,957 | 4.26698 | 0.9837 | 0.83689 | 2.4277 | 68.83 | -0.2445 | 0.0089 | 0.2534 | 1,317.4502 | 0.137219 | -455.19493 | -455.186369 | -455.185425 | -455.229697 | 30.782 | NC(=O)CC1CN=CO1 | NC(=O)CC1CN=CO1 | true | CC(C)CC1CCCC1 | C1=NCCO1 | 128.131 | 32.0434 | -0.7111 | 3 | 1 |
12,694 | 3.07366 | 2.01154 | 1.38835 | 1.0635 | 60.45 | -0.2579 | -0.04 | 0.2179 | 893.7481 | 0.129571 | -420.894075 | -420.886229 | -420.885285 | -420.92633 | 28.791 | CC1OCC(O)C1=O | CC1OCC(O)C1=O | true | CC1CCC(C)C1C | O=C1CCOC1 | 116.116 | 26.4278 | -0.6649 | 3 | 1 |
131,041 | 2.91145 | 1.72886 | 1.08473 | 1.4888 | 60.81 | -0.2819 | -0.1364 | 0.1456 | 976.5017 | 0.065546 | -484.860407 | -484.853314 | -484.85237 | -484.892916 | 24.558 | O=CN1N=NC=NC1=O | O=Cn1nncnc1=O | false | CCC1CCCCC1C | O=c1ncnn[nH]1 | 126.075 | 26.2355 | -1.9284 | 6 | 0 |
11,851 | 6.70261 | 1.16718 | 1.088 | 3.3553 | 68.05 | -0.2441 | 0.0208 | 0.2649 | 1,072.7722 | 0.131036 | -379.895621 | -379.888038 | -379.887093 | -379.92878 | 27.035 | O=CN1CC2(CN2)C1 | O=CN1CC2(CN2)C1 | true | CCC1CC2(CC2)C1 | C1NCC12CN2 | 112.132 | 28.3707 | -1.1996 | 2 | 1 |
48,847 | 2.85711 | 1.46724 | 1.19887 | 2.8089 | 69.93 | -0.2437 | -0.022 | 0.2216 | 1,055.1951 | 0.135324 | -458.938905 | -458.93104 | -458.930096 | -458.971584 | 29.689 | O=CC12CC1OCCO2 | O=CC12CC1OCCO2 | true | CCC12CCCCC1C2 | C1COC2CC2O1 | 128.127 | 29.104 | -0.2568 | 3 | 0 |
100,164 | 2.47684 | 0.94763 | 0.85692 | 3.5632 | 82.27 | -0.2446 | -0.0329 | 0.2117 | 1,491.3588 | 0.154001 | -423.011152 | -422.999777 | -422.998833 | -423.048882 | 38.691 | CCC(O)(C=O)C#CC | CC#CC(O)(C=O)CC | false | CCCC(C)(CC)CC | 126.155 | 34.7548 | 0.3497 | 2 | 1 | |
114,841 | 3.06294 | 1.39533 | 1.32573 | 0.8042 | 77.7 | -0.2451 | 0.0885 | 0.3337 | 1,091.59 | 0.185243 | -424.23966 | -424.231815 | -424.23087 | -424.272012 | 31.054 | COC1OC2CCC1C2 | COC1OC2CCC1C2 | true | CCC1CC2CCC1C2 | C1CC2CC1CO2 | 128.171 | 33.011 | 1.1578 | 2 | 0 |
28,640 | 5.69358 | 1.00031 | 0.85531 | 1.6294 | 91.27 | -0.2362 | -0.0384 | 0.1978 | 1,313.0825 | 0.124625 | -363.651417 | -363.643218 | -363.642274 | -363.684642 | 30.502 | CC1=NC=C(C=C1)C#C | C#Cc1ccc(C)nc1 | false | CCC1CCC(C)CC1 | c1ccncc1 | 117.151 | 36.909 | 1.37132 | 1 | 0 |
70,312 | 3.01378 | 1.45044 | 1.1806 | 1.9198 | 80.53 | -0.2458 | 0.0778 | 0.3236 | 1,123.2887 | 0.183827 | -387.077298 | -387.069317 | -387.068372 | -387.109453 | 32.457 | CC12CC3CC3CC1O2 | CC12CC3CC3CC1O2 | true | CC12CC3CC3CC1C2 | C1C2CC3OC3CC12 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
7,177 | 3.03278 | 1.05855 | 0.82688 | 2.6308 | 70.71 | -0.2577 | 0.0223 | 0.28 | 1,378.4362 | 0.163267 | -402.195342 | -402.185511 | -402.184567 | -402.230854 | 33.932 | CC(CCO)OC=N | CC(CCO)OC=N | true | CCCC(C)CCC | 117.148 | 31.0335 | 0.38097 | 3 | 2 | |
128,436 | 4.6185 | 1.16711 | 0.93717 | 1.2096 | 70.92 | -0.2645 | -0.0405 | 0.224 | 1,195.2316 | 0.114382 | -450.129053 | -450.121207 | -450.120262 | -450.162193 | 27.789 | COC(=N)N1N=CC=N1 | COC(=N)n1nccn1 | false | CCC(C)C1CCCC1 | c1cn[nH]n1 | 126.119 | 30.1557 | -0.29263 | 5 | 1 |
22,965 | 2.35397 | 0.97499 | 0.72525 | 1.6533 | 79.44 | -0.2454 | 0.004 | 0.2494 | 1,552.3511 | 0.169272 | -440.227683 | -440.217731 | -440.216787 | -440.263414 | 35.87 | OCCC1CCC1=NO | OCCC1CCC1=NO | true | CCCC1CCC1CC | N=C1CCC1 | 129.159 | 33.6483 | 0.609 | 3 | 2 |
87,013 | 2.08638 | 1.64238 | 1.0801 | 2.4205 | 77.33 | -0.2364 | -0.0284 | 0.208 | 1,136.5556 | 0.132283 | -421.802576 | -421.793266 | -421.792322 | -421.836382 | 34.997 | CC(=O)C1(CC1O)C#C | C#CC1(C(C)=O)CC1O | false | CCC1(C(C)C)CC1C | C1CC1 | 124.139 | 32.5708 | -0.0404 | 2 | 1 |
96,896 | 2.68479 | 1.31545 | 1.05777 | 1.3878 | 80.31 | -0.2337 | 0.0268 | 0.2605 | 1,223.7635 | 0.15783 | -419.178906 | -419.169318 | -419.168374 | -419.213171 | 35.161 | CN=C1OC2(C)CC12N | CN=C1OC2(C)CC12N | true | CCC1CC2(C)CC12C | N=C1OC2CC12 | 126.159 | 34.3844 | -0.0952 | 3 | 1 |
56,319 | 7.337 | 0.48589 | 0.4609 | 3.2744 | 74.21 | -0.2541 | -0.0289 | 0.2252 | 2,271.5063 | 0.153742 | -460.180097 | -460.169029 | -460.168085 | -460.219233 | 35.942 | CC(=O)CCOCC=O | CC(=O)CCOCC=O | true | CCCCCCC(C)C | 130.143 | 32.181 | 0.181 | 3 | 0 | |
53,842 | 4.12312 | 0.8998 | 0.76921 | 1.3897 | 70.38 | -0.2374 | -0.0635 | 0.174 | 1,445.9592 | 0.134403 | -455.15437 | -455.145088 | -455.144144 | -455.18955 | 33.067 | NC(=O)C(=O)CN1CC1 | NC(=O)C(=O)CN1CC1 | true | CC(C)C(C)CC1CC1 | C1CN1 | 128.131 | 30.6414 | -1.6436 | 3 | 1 |
104,884 | 2.34433 | 1.32434 | 1.11603 | 1.8454 | 81.18 | -0.2388 | 0.076 | 0.3148 | 1,247.9389 | 0.204871 | -425.423536 | -425.413457 | -425.412512 | -425.459057 | 36.875 | CCC1(CCOC1)OC | CCC1(OC)CCOC1 | false | CCC1(CC)CCCC1 | C1CCOC1 | 130.187 | 35.467 | 1.2019 | 2 | 0 |
6,582 | 4.10219 | 1.83805 | 1.59612 | 1.3153 | 72.01 | -0.2262 | 0.0122 | 0.2384 | 864.6361 | 0.153439 | -347.774686 | -347.76737 | -347.766426 | -347.805412 | 29.967 | CC12CC(O)(C1)C=C2 | CC12C=CC(O)(C1)C2 | false | CC12CCC(C)(C1)C2 | C1=CC2CC1C2 | 110.156 | 31.4308 | 1.0874 | 1 | 1 |
131,760 | 2.66006 | 1.52797 | 0.97633 | 0.8941 | 67.48 | -0.2503 | -0.0627 | 0.1876 | 1,116.1091 | 0.100189 | -473.804273 | -473.796371 | -473.795427 | -473.837147 | 28.638 | OCC1=NOC=CC1=O | O=c1cconc1CO | false | CCC1CCCCC1C | O=c1cconc1 | 127.099 | 28.6958 | -0.4729 | 4 | 1 |
125,839 | 3.17819 | 1.26363 | 0.90929 | 6.3985 | 71.64 | -0.2416 | -0.032 | 0.2095 | 1,215.7917 | 0.112469 | -450.088165 | -450.079729 | -450.078785 | -450.121977 | 29.895 | CC1=NON=C1NC=N | Cc1nonc1NC=N | false | CCCC1CCCC1C | c1cnon1 | 126.119 | 31.4414 | 0.39699 | 4 | 2 |
107,810 | 3.44088 | 1.50848 | 1.31241 | 1.3525 | 79.01 | -0.2229 | 0.0051 | 0.228 | 1,036.7513 | 0.159362 | -385.85245 | -385.844857 | -385.843913 | -385.884271 | 30.812 | CCC12OC3C(C=C1)C23 | CCC12C=CC3C(O1)C32 | false | CCC12CCC3C(C1)C32 | C1=CC2C3OC1C23 | 122.167 | 34.015 | 1.3498 | 1 | 0 |
116,750 | 5.53138 | 0.62326 | 0.56764 | 1.3174 | 77.67 | -0.25 | -0.0168 | 0.2332 | 1,955.2697 | 0.157205 | -456.369682 | -456.359135 | -456.35819 | -456.406689 | 36.053 | CCN=COC(=O)CN | CCN=COC(=O)CN | true | CCCCCC(C)CC | 130.147 | 34.1794 | -0.4635 | 4 | 1 | |
91,135 | 2.66037 | 1.78268 | 1.51908 | 2.9842 | 73.81 | -0.2335 | 0.0526 | 0.2861 | 961.0497 | 0.160291 | -422.951124 | -422.943733 | -422.942789 | -422.983037 | 29.284 | CC1OC2C3OCC3C12 | CC1OC2C3OCC3C12 | true | CC1CC2C3CCC3C12 | C1OC2C1C1COC12 | 126.155 | 31.055 | 0.4185 | 2 | 0 |
8,678 | 2.45918 | 1.71063 | 1.3478 | 3.3447 | 71.92 | -0.2793 | 0.0239 | 0.3032 | 1,033.9485 | 0.162712 | -365.073818 | -365.064025 | -365.06308 | -365.107975 | 34.787 | CCC(C)(OC)C#N | CCC(C)(C#N)OC | false | CCC(C)(CC)CC | 113.16 | 31.318 | 1.32508 | 2 | 0 | |
107,225 | 3.72388 | 1.24005 | 1.10174 | 0.9067 | 77.74 | -0.2276 | 0.0676 | 0.2952 | 1,155.6301 | 0.172132 | -403.101631 | -403.093547 | -403.092603 | -403.134191 | 32.039 | OCC12CN1C1CC1C2 | OCC12CC3CC3N1C2 | false | CCC12CC3CC3C1C2 | C1C2CC2N2CC12 | 125.171 | 33.0348 | -0.1747 | 2 | 1 |
109,512 | 1.90383 | 1.44614 | 1.05557 | 3.623 | 81.39 | -0.2225 | 0.0331 | 0.2556 | 1,249.691 | 0.170118 | -399.317288 | -399.307025 | -399.306081 | -399.352254 | 37.501 | CNC1C(C#N)C1(C)N | CNC1C(C#N)C1(C)N | true | CCC1C(CC)C1(C)C | C1CC1 | 125.175 | 34.5431 | -0.55482 | 3 | 2 |
113,202 | 2.62065 | 1.07082 | 0.96093 | 1.1367 | 82.19 | -0.2352 | 0.0678 | 0.303 | 1,382.8565 | 0.202399 | -425.403525 | -425.392525 | -425.391581 | -425.43931 | 40.33 | COC1CC1(C)C(C)O | COC1CC1(C)C(C)O | true | CCC1CC1(C)C(C)C | C1CC1 | 130.187 | 35.2018 | 0.7922 | 2 | 1 |
111,350 | 2.52045 | 1.40981 | 1.06457 | 2.6397 | 71.49 | -0.2399 | 0.0622 | 0.3022 | 1,148.9435 | 0.147102 | -438.998483 | -438.990116 | -438.989171 | -439.031736 | 31.627 | OCC1C2NC2C11CO1 | OCC1C2NC2C12CO2 | false | CCC1C2CC2C12CC2 | C1OC12CC1NC12 | 127.143 | 29.9705 | -1.2821 | 3 | 2 |
14,523 | 3.6163 | 1.66717 | 1.3868 | 1.6301 | 74.47 | -0.2438 | 0.0863 | 0.3302 | 980.5545 | 0.177001 | -348.977646 | -348.969451 | -348.968507 | -349.010297 | 30.916 | CC1(CC1)C1CCO1 | CC1(C2CCO2)CC1 | false | CC1(C2CCC2)CC1 | C1CC(C2CC2)O1 | 112.172 | 31.698 | 1.5754 | 1 | 0 |
87,991 | 2.52984 | 1.27695 | 1.19499 | 2.672 | 82.7 | -0.2306 | 0.0655 | 0.2961 | 1,211.9115 | 0.192531 | -404.322538 | -404.312713 | -404.311769 | -404.356584 | 37.652 | CC1NC11CCC1(C)O | CC1NC12CCC2(C)O | false | CC1CC12CCC2(C)C | C1CC2(C1)CN2 | 127.187 | 35.1865 | 0.2617 | 2 | 2 |
14,579 | 13.57116 | 0.60054 | 0.58336 | 0.0005 | 70.33 | -0.3267 | 0.0209 | 0.3476 | 1,749.3622 | 0.130306 | -342.823969 | -342.815137 | -342.814193 | -342.858512 | 29.779 | N#CCCCCC#N | N#CCCCCC#N | true | CCCCCCCC | 108.144 | 29.694 | 1.59396 | 2 | 0 | |
32,995 | 5.04258 | 0.91969 | 0.78608 | 2.6043 | 85.16 | -0.2108 | -0.0317 | 0.1791 | 1,448.2798 | 0.149769 | -398.183833 | -398.175374 | -398.17443 | -398.217771 | 30.884 | CCNC1=CN=CC=N1 | CCNc1cnccn1 | false | CCCC1CCCCC1 | c1cnccn1 | 123.159 | 36.1957 | 0.9084 | 3 | 1 |
18,197 | 4.36705 | 1.76013 | 1.4441 | 3.1157 | 66.89 | -0.2441 | 0.0389 | 0.283 | 863.6329 | 0.119336 | -362.592978 | -362.586089 | -362.585144 | -362.624055 | 26.392 | C#CC1OCC2NC12 | C#CC1OCC2NC21 | false | CCC1CCC2CC12 | C1OCC2NC12 | 109.128 | 29.2847 | -0.6412 | 2 | 1 |
61,547 | 3.7074 | 0.89016 | 0.85844 | 1.2617 | 73.25 | -0.2579 | -0.0403 | 0.2176 | 1,400.656 | 0.156553 | -460.151926 | -460.142427 | -460.141483 | -460.186865 | 35.22 | OC(CC1(O)CC1)C=O | O=CC(O)CC1(O)CC1 | false | CCC(C)CC1(C)CC1 | C1CC1 | 130.143 | 30.8716 | -0.5388 | 3 | 2 |
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