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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
57,016 | 2.40861 | 1.37083 | 0.91459 | 3.8673 | 78.47 | -0.2445 | 0.0327 | 0.2772 | 1,256.9197 | 0.145972 | -401.936628 | -401.927155 | -401.926211 | -401.971364 | 34.328 | CC(C#C)C1CNC1=O | C#CC(C)C1CNC1=O | false | CCC(C)C1CCC1C | O=C1CCN1 | 123.155 | 34.4967 | 0.0017 | 1 | 1 |
14,368 | 4.17438 | 2.21058 | 1.92697 | 1.5957 | 63.99 | -0.2392 | 0.0564 | 0.2956 | 736.1291 | 0.131749 | -383.636911 | -383.630874 | -383.629929 | -383.666907 | 24.425 | C1C2OC11CCOC21 | C1CC23CC(O2)C3O1 | false | C1CC2C3CC2(C1)C3 | C1CC23CC(O2)C3O1 | 112.128 | 26.578 | 0.3166 | 2 | 0 |
111,550 | 2.70697 | 1.46983 | 1.14624 | 2.1706 | 77.95 | -0.2162 | 0.0695 | 0.2857 | 1,139.3361 | 0.170946 | -403.066043 | -403.057684 | -403.05674 | -403.098839 | 32.847 | CCC1N2CC3C2C13O | CCC1N2CC3C2C31O | false | CCC1C2CC3C2C13C | C1C2C3CN1C23 | 125.171 | 33.0128 | -0.1763 | 2 | 1 |
47,600 | 2.2738 | 1.88301 | 1.1656 | 2.2495 | 74.36 | -0.2321 | -0.0221 | 0.21 | 1,066.4473 | 0.160822 | -423.032829 | -423.025113 | -423.024169 | -423.065632 | 29.814 | O=C1COCC2CCC12 | O=C1COCC2CCC12 | true | CC1CCCC2CCC12 | O=C1COCC2CCC12 | 126.155 | 32.04 | 0.6119 | 2 | 0 |
121,509 | 5.34176 | 0.56409 | 0.53747 | 3.6734 | 74.92 | -0.2594 | -0.0124 | 0.247 | 1,982.9228 | 0.134079 | -455.134186 | -455.124307 | -455.123362 | -455.171324 | 33.421 | OCCN=COCC#N | N#CCOC=NCCO | false | CCCCCCCCC | 128.131 | 32.0098 | -0.45282 | 4 | 1 | |
126,531 | 4.68556 | 0.88944 | 0.79987 | 2.7626 | 80.63 | -0.2345 | -0.0702 | 0.1643 | 1,457.6272 | 0.148677 | -398.148524 | -398.14005 | -398.139106 | -398.183257 | 30.314 | CCCC1=CN=CN=N1 | CCCc1cncnn1 | false | CCCC1CCCCC1 | c1cnncn1 | 123.159 | 33.822 | 0.8241 | 3 | 0 |
18,246 | 4.71476 | 1.48256 | 1.23107 | 2.3452 | 69.99 | -0.2136 | 0.0218 | 0.2354 | 984.9166 | 0.142966 | -363.832034 | -363.824636 | -363.823692 | -363.86381 | 27.879 | OCC1=CCN2CC12 | OCC1=CCN2CC12 | true | CCC1CCC2CC12 | C1=CC2CN2C1 | 111.144 | 30.5298 | -0.3971 | 2 | 1 |
45,862 | 2.60141 | 1.86592 | 1.21743 | 2.0125 | 67.32 | -0.2573 | -0.0342 | 0.2231 | 977.5447 | 0.114256 | -453.965033 | -453.957721 | -453.956777 | -453.997081 | 27.597 | O=C1NC=NCC11CO1 | O=C1NC=NCC12CO2 | false | CC1CCCCC12CC2 | O=C1NC=NCC12CO2 | 126.115 | 30.1847 | -1.0865 | 3 | 1 |
29,088 | 3.0542 | 1.4893 | 1.0074 | 4.702 | 73.68 | -0.2285 | -0.0447 | 0.1838 | 1,122.4646 | 0.112305 | -453.959786 | -453.95171 | -453.950766 | -453.993141 | 29.708 | CC1=COC(=N)C(=N)O1 | Cc1coc(=N)c(=N)o1 | false | CC1CCC(C)C(C)C1 | N=c1occoc1=N | 126.115 | 27.4204 | 0.13996 | 4 | 2 |
101,744 | 4.05105 | 0.71113 | 0.70251 | 2.686 | 82.84 | -0.2389 | 0.0695 | 0.3084 | 1,757.7064 | 0.204223 | -425.412256 | -425.401796 | -425.400852 | -425.448853 | 37.524 | CCC(O)CC1CCO1 | CCC(O)CC1CCO1 | true | CCC(C)CC1CCC1 | C1COC1 | 130.187 | 35.2718 | 0.9363 | 2 | 1 |
51,847 | 3.19978 | 1.09382 | 0.87849 | 4.1395 | 66.09 | -0.2501 | -0.0401 | 0.21 | 1,269.3692 | 0.124106 | -475.074589 | -475.065961 | -475.065016 | -475.10972 | 29.224 | O=CCN1CCOC1=O | O=CCN1CCOC1=O | true | CCCC1CCCC1C | O=C1NCCO1 | 129.115 | 28.985 | -0.3625 | 3 | 0 |
45,893 | 2.45204 | 2.10612 | 1.2819 | 3.1236 | 66.16 | -0.2717 | -0.0151 | 0.2566 | 939.1169 | 0.11452 | -453.95394 | -453.946929 | -453.945985 | -453.98553 | 26.623 | O=C1OC=NCC2CN12 | O=C1OC=NCC2CN12 | true | CC1CCCCC2CC12 | O=C1OC=NCC2CN12 | 126.115 | 30.334 | -0.1509 | 3 | 0 |
95,126 | 2.64578 | 1.51507 | 1.15085 | 1.7087 | 73.52 | -0.2538 | -0.042 | 0.2118 | 1,091.1597 | 0.147623 | -439.078473 | -439.070223 | -439.069279 | -439.111241 | 30.937 | CC1OCC2NC12C=O | CC1OCC2NC21C=O | false | CCC12CC1CCC2C | C1OCC2NC12 | 127.143 | 31.1327 | -0.6854 | 3 | 1 |
73,948 | 3.08513 | 1.2496 | 0.89932 | 2.1105 | 79.35 | -0.2316 | -0.0799 | 0.1516 | 1,216.4936 | 0.123973 | -437.948102 | -437.939393 | -437.938449 | -437.981827 | 31.416 | NC1=C(CCC1=O)C=O | NC1=C(C=O)CCC1=O | false | CCC1CCC(C)C1C | O=C1C=CCC1 | 125.127 | 31.5184 | -0.239 | 3 | 1 |
107,795 | 2.58788 | 1.58402 | 1.26985 | 1.1439 | 77.11 | -0.2379 | 0.0644 | 0.3023 | 1,075.6378 | 0.170982 | -403.084114 | -403.075705 | -403.074761 | -403.116894 | 32.813 | CCC12CN3C(C13)C2O | CCC12CN3C(C1O)C32 | false | CCC12CC3C(C1C)C32 | C1C2CN3C1C23 | 125.171 | 33.0128 | -0.1763 | 2 | 1 |
87,205 | 3.87766 | 0.82513 | 0.77255 | 0.0493 | 93.69 | -0.2527 | 0.088 | 0.3407 | 1,630.5873 | 0.227894 | -352.33899 | -352.328674 | -352.32773 | -352.374214 | 39.301 | CC1CC1(C)CC1CC1 | CC1CC1(C)CC1CC1 | true | CC1CC1(C)CC1CC1 | C1CC1CC1CC1 | 124.227 | 39.229 | 2.8326 | 0 | 0 |
76,048 | 2.37447 | 1.33942 | 1.10279 | 4.2504 | 84.33 | -0.2731 | 0.0297 | 0.3028 | 1,206.8882 | 0.170817 | -366.013068 | -366.003975 | -366.003031 | -366.047137 | 33.762 | CC1C(C#N)C11CCC1 | CC1C(C#N)C12CCC2 | false | CCC1C(C)C12CCC2 | C1CC2(C1)CC2 | 121.183 | 34.551 | 1.94618 | 1 | 0 |
73,649 | 2.36953 | 1.75158 | 1.47536 | 2.9469 | 72.49 | -0.2575 | 0.0186 | 0.2761 | 989.2701 | 0.148478 | -439.098181 | -439.090313 | -439.089369 | -439.130387 | 30.396 | CC12OCCC1OC2=N | CC12OCCC1OC2=N | true | CC1CC2CCCC12C | N=C1OC2CCOC12 | 127.143 | 31.5737 | 0.54147 | 3 | 1 |
90,958 | 2.57443 | 1.60654 | 1.36807 | 0.1666 | 89.39 | -0.274 | 0.0879 | 0.3619 | 1,096.1864 | 0.207305 | -351.136176 | -351.127939 | -351.126995 | -351.168329 | 33.658 | CC1CC2C3CC2(C)C13 | CC1CC2C3CC2(C)C13 | true | CC1CC2C3CC2(C)C13 | C1CC2C3CC2C13 | 122.211 | 36.975 | 2.2984 | 0 | 0 |
115,018 | 2.39984 | 1.43484 | 1.04081 | 2.2205 | 80.63 | -0.2264 | 0.0219 | 0.2483 | 1,193.3431 | 0.171865 | -403.123877 | -403.115238 | -403.114294 | -403.157363 | 33.126 | OCC1CC=CC11CN1 | OCC1CC=CC12CN2 | false | CCC1CCCC12CC2 | C1=CC2(CC1)CN2 | 125.171 | 35.0665 | -0.1032 | 2 | 2 |
62,041 | 4.39293 | 0.72843 | 0.67158 | 4.8965 | 84.15 | -0.2361 | 0.0334 | 0.2696 | 1,693.4966 | 0.182092 | -383.25738 | -383.247325 | -383.246381 | -383.293746 | 36.374 | CC(NCC1CC1)C#N | CC(C#N)NCC1CC1 | false | CCC(C)CCC1CC1 | C1CC1 | 124.187 | 35.8017 | 0.89808 | 2 | 1 |
79,073 | 2.40579 | 1.94806 | 1.4723 | 2.129 | 74.73 | -0.2391 | -0.0034 | 0.2357 | 962.2903 | 0.149465 | -398.082337 | -398.074732 | -398.073788 | -398.113938 | 30.244 | CC12C3C(N)C1N=CN23 | CC12C3N=CN1C2C3N | false | CC1C2CCC3C1C23C | C1=NC2CC3C2N13 | 123.159 | 34.2874 | -0.8193 | 3 | 1 |
118,885 | 2.99964 | 1.08511 | 0.969 | 1.4238 | 82.99 | -0.2264 | 0.0863 | 0.3127 | 1,342.8163 | 0.193278 | -404.292154 | -404.28265 | -404.281706 | -404.326529 | 35.714 | COCC1(C)CC2NC12 | COCC1(C)CC2NC21 | false | CCCC1(C)CC2CC21 | C1CC2NC12 | 127.187 | 35.3117 | 0.3832 | 2 | 1 |
124,454 | 3.14348 | 1.25029 | 1.11544 | 2.9186 | 72.84 | -0.3124 | -0.0664 | 0.2459 | 1,155.7928 | 0.145421 | -435.228336 | -435.219414 | -435.21847 | -435.262033 | 33.042 | CC(C)(C)C1=NON=N1 | CC(C)(C)c1nnon1 | false | CC(C)(C)C1CCCC1 | c1nnon1 | 127.147 | 30.793 | 0.7621 | 4 | 0 |
10,024 | 3.14881 | 1.08858 | 0.84419 | 0.7162 | 82.67 | -0.2459 | 0.0415 | 0.2874 | 1,395.3948 | 0.150261 | -310.615214 | -310.605091 | -310.604147 | -310.651675 | 34.84 | CCC(C#C)C#CC | C#CC(C#CC)CC | false | CCCC(CC)CC | 106.168 | 36.064 | 1.6691 | 0 | 0 | |
31,510 | 3.07919 | 1.0856 | 0.85361 | 1.3242 | 85.22 | -0.1793 | 0.0334 | 0.2128 | 1,416.0764 | 0.170339 | -403.19099 | -403.181084 | -403.18014 | -403.22612 | 35.946 | CCC1=CC(N)=C(C)O1 | CCc1cc(N)c(C)o1 | false | CCC1CC(C)C(C)C1 | c1ccoc1 | 125.171 | 37.2354 | 1.73262 | 2 | 1 |
99,048 | 3.15032 | 0.87716 | 0.78426 | 3.5953 | 70.22 | -0.2576 | -0.0069 | 0.2508 | 1,492.1461 | 0.134049 | -455.183065 | -455.172813 | -455.171869 | -455.220702 | 34.607 | CC(OC(=O)CN)C#N | CC(C#N)OC(=O)CN | false | CCC(C)CC(C)CC | 128.131 | 30.2214 | -0.59962 | 4 | 1 | |
87,154 | 3.33301 | 0.96361 | 0.94394 | 1.2995 | 86.15 | -0.247 | 0.0816 | 0.3285 | 1,397.7446 | 0.205205 | -388.263722 | -388.254087 | -388.253143 | -388.298241 | 37.018 | CC1(CC1O)C1CCC1 | CC1(C2CCC2)CC1O | false | CC1CC1(C)C1CCC1 | C1CC(C2CC2)C1 | 126.199 | 36.0718 | 1.5574 | 1 | 1 |
120,331 | 3.52176 | 0.99385 | 0.95679 | 0.7327 | 71.93 | -0.2461 | 0.0884 | 0.3345 | 1,325.5203 | 0.158855 | -460.115661 | -460.106976 | -460.106032 | -460.150077 | 31.179 | COCC1C2OCOC12 | COCC1C2OCOC12 | true | CCCC1C2CCCC12 | C1OC2CC2O1 | 130.143 | 29.979 | 0.0041 | 3 | 0 |
74,425 | 2.56745 | 1.40723 | 1.05964 | 0.2862 | 92.68 | -0.2122 | 0.0295 | 0.2417 | 1,256.9907 | 0.206646 | -351.176278 | -351.16733 | -351.166386 | -351.209153 | 35.784 | CC1=CC2(C)CC2CC1 | CC1=CC2(C)CC2CC1 | true | CC1CCC2CC2(C)C1 | C1=CC2CC2CC1 | 122.211 | 39.205 | 2.7527 | 0 | 0 |
24,959 | 5.24864 | 1.34813 | 1.07486 | 5.8102 | 65.68 | -0.193 | 0.0244 | 0.2174 | 1,013.2969 | 0.092191 | -452.800808 | -452.794131 | -452.793187 | -452.831787 | 25.955 | O=C1NC2=C(O1)C=CN2 | O=c1[nH]c2[nH]ccc2o1 | false | CC1CC2CCCC2C1 | O=c1[nH]c2[nH]ccc2o1 | 124.099 | 31.1854 | 0.4492 | 2 | 2 |
120,624 | 3.23068 | 0.83039 | 0.77491 | 2.1471 | 86.87 | -0.2267 | 0.0814 | 0.308 | 1,624.8587 | 0.215437 | -405.521461 | -405.510562 | -405.509617 | -405.55813 | 39.963 | CCC1(C)CN1CCO | CCC1(C)CN1CCO | true | CCCC1CC1(C)CC | C1CN1 | 129.203 | 37.3548 | 0.463 | 2 | 1 |
131,471 | 3.27926 | 1.62873 | 1.1424 | 3.8142 | 69.91 | -0.2373 | -0.0354 | 0.2019 | 990.9219 | 0.102735 | -436.669048 | -436.662313 | -436.661369 | -436.70021 | 26.219 | OC1C=CC2=CON=C12 | OC1C=Cc2conc21 | false | CC1CCC2CCCC12 | C1=Cc2conc2C1 | 123.111 | 30.4968 | 0.7348 | 3 | 1 |
63,244 | 2.2722 | 1.71622 | 1.30729 | 3.4987 | 76.74 | -0.2328 | -0.024 | 0.2088 | 1,057.4233 | 0.157851 | -423.056235 | -423.047065 | -423.046121 | -423.090329 | 34.414 | CC1(O)C=CCCC1=O | CC1(O)C=CCCC1=O | true | CC1CCCCC1(C)C | O=C1CC=CCC1 | 126.155 | 34.0048 | 0.6565 | 2 | 1 |
119,523 | 4.16238 | 0.92876 | 0.84588 | 1.5011 | 86.97 | -0.224 | 0.0094 | 0.2334 | 1,462.6339 | 0.195245 | -367.207594 | -367.198706 | -367.197762 | -367.241467 | 34.243 | CCCC12CC=CC1N2 | CCCC12CC=CC1N2 | true | CCCC12CCCC1C2 | C1=CC2NC2C1 | 123.199 | 38.3197 | 1.457 | 1 | 1 |
108,071 | 2.58787 | 1.68831 | 1.27433 | 1.0334 | 75.08 | -0.211 | 0.079 | 0.2901 | 1,051.2145 | 0.157644 | -422.949504 | -422.941042 | -422.940098 | -422.982326 | 32.384 | COC12CC3OC1(C)C23 | COC12CC3OC1(C)C32 | false | CCC12CC3CC1(C)C32 | C1C2OC3C1C23 | 126.155 | 31.125 | 0.5626 | 2 | 0 |
64,972 | 3.54125 | 1.01628 | 0.85808 | 5.2593 | 69.97 | -0.2732 | -0.0488 | 0.2244 | 1,315.391 | 0.121179 | -437.894827 | -437.885524 | -437.884579 | -437.929892 | 32.632 | CC1(CO1)C(=O)CC#N | CC1(C(=O)CC#N)CO1 | false | CCCC(C)C1(C)CC1 | C1CO1 | 125.127 | 29.594 | 0.25808 | 3 | 0 |
123,353 | 7.14441 | 0.73491 | 0.69457 | 2.2691 | 69.4 | -0.2773 | -0.0747 | 0.2025 | 1,517.8543 | 0.099261 | -432.781141 | -432.772963 | -432.772018 | -432.815302 | 28.684 | C#CCCC1=NON=N1 | C#CCCc1nnon1 | false | CCCCC1CCCC1 | c1nnon1 | 123.115 | 29.247 | 0.0304 | 4 | 0 |
12,073 | 3.56344 | 1.63442 | 1.48177 | 0.656 | 70.92 | -0.2276 | 0.0677 | 0.2953 | 948.9501 | 0.164902 | -365.016437 | -365.00828 | -365.007335 | -365.048535 | 31.57 | CCC1(O)CC2NC12 | CCC1(O)CC2NC21 | false | CCC1(C)CC2CC21 | C1CC2NC12 | 113.16 | 30.5695 | -0.1284 | 2 | 2 |
27,963 | 4.01921 | 1.22683 | 0.93992 | 5.0605 | 68.6 | -0.2613 | -0.0862 | 0.1751 | 1,138.8047 | 0.090879 | -448.996833 | -448.98912 | -448.988175 | -449.029554 | 27.176 | NC1=NC(C=O)=NC=N1 | Nc1ncnc(C=O)n1 | false | CCC1CCCC(C)C1 | c1ncncn1 | 124.103 | 29.6269 | -0.7337 | 5 | 1 |
73,348 | 2.46016 | 1.96448 | 1.60074 | 0.2755 | 85.35 | -0.2198 | 0.0205 | 0.2404 | 968.1415 | 0.185287 | -349.967285 | -349.960035 | -349.959091 | -349.998236 | 31.023 | CC12CCC3C(C=C1)C23 | CC12C=CC3C(CC1)C32 | false | CC12CCC3C(CC1)C32 | C1=CC2C3CCC1C23 | 120.195 | 36.951 | 2.2185 | 0 | 0 |
25,064 | 6.10865 | 0.91779 | 0.80185 | 0.1278 | 65.27 | -0.2368 | -0.0018 | 0.235 | 1,304.2839 | 0.089352 | -452.77225 | -452.764602 | -452.763658 | -452.805283 | 27.361 | N=C1OC=C(CC#N)O1 | N#CCc1coc(=N)o1 | false | CCCC1CCC(C)C1 | N=c1occo1 | 124.099 | 26.1457 | 0.41815 | 4 | 1 |
86,359 | 2.92605 | 1.11208 | 0.99762 | 4.0685 | 72.22 | -0.2672 | 0.0415 | 0.3087 | 1,230.3323 | 0.14744 | -439.082989 | -439.074081 | -439.073137 | -439.117098 | 33.238 | OC1CC(O)C1CC#N | N#CCC1C(O)CC1O | false | CCCC1C(C)CC1C | C1CCC1 | 127.143 | 30.3506 | -0.35822 | 3 | 2 |
101,477 | 3.30768 | 0.98283 | 0.80354 | 1.1017 | 82.62 | -0.2505 | 0.0904 | 0.3409 | 1,509.7147 | 0.205275 | -425.438644 | -425.428557 | -425.427613 | -425.474578 | 36.326 | CCC(C)C1OCCO1 | CCC(C)C1OCCO1 | true | CCC(C)C1CCCC1 | C1COCO1 | 130.187 | 35.147 | 1.4054 | 2 | 0 |
101,089 | 2.15225 | 1.3716 | 0.96163 | 1.6119 | 72.33 | -0.2611 | -0.0432 | 0.2178 | 1,267.2019 | 0.156098 | -460.151153 | -460.14136 | -460.140416 | -460.186033 | 35.432 | CCC(O)C1(CO1)C=O | CCC(O)C1(C=O)CO1 | false | CCC(C)C1(CC)CC1 | C1CO1 | 130.143 | 31.0448 | -0.2748 | 3 | 1 |
118,963 | 2.38331 | 1.00924 | 0.94502 | 1.3578 | 81.93 | -0.2486 | 0.0741 | 0.3227 | 1,443.6598 | 0.203709 | -425.420696 | -425.410209 | -425.409265 | -425.455976 | 39.318 | CCCC1(O)CCC1O | CCCC1(O)CCC1O | true | CCCC1(C)CCC1C | C1CCC1 | 130.187 | 35.0986 | 0.6723 | 2 | 2 |
82,619 | 2.41747 | 2.09239 | 1.55703 | 1.739 | 65.23 | -0.2355 | 0.0853 | 0.3208 | 902.9232 | 0.137087 | -458.94711 | -458.939973 | -458.939029 | -458.978311 | 28.772 | CC12C3OC(OC13)C2O | CC12C(O)C3OC1C2O3 | false | CC1C2CC3C(C2)C13C | C1C2OC3C1C3O2 | 128.127 | 27.6478 | -0.5091 | 3 | 1 |
43,967 | 3.08345 | 1.71486 | 1.53179 | 2.8609 | 73.98 | -0.2463 | -0.0093 | 0.2371 | 912.4661 | 0.125986 | -400.711726 | -400.705052 | -400.704108 | -400.742561 | 27.256 | N=C1OC23CC12CC=C3 | N=C1OC23C=CCC12C3 | false | CC1CC23CCCC12C3 | N=C1OC23C=CCC12C3 | 121.139 | 32.3497 | 1.08267 | 2 | 1 |
82,766 | 2.82614 | 1.87371 | 1.50176 | 1.1949 | 72.95 | -0.2308 | 0.0828 | 0.3136 | 941.5378 | 0.162025 | -423.00431 | -422.997514 | -422.99657 | -423.035148 | 28.25 | CC1C2OC3C2COC13 | CC1C2OC3C2COC13 | true | CC1C2CC3C1CCC23 | C1C2OC3C1OCC23 | 126.155 | 31.055 | 0.4185 | 2 | 0 |
21,065 | 5.85347 | 1.6947 | 1.32523 | 5.3236 | 61.89 | -0.2392 | -0.0802 | 0.159 | 851.6899 | 0.083936 | -410.797815 | -410.790998 | -410.790053 | -410.829531 | 23.8 | CN1N=CC(=O)N=N1 | Cn1ncc(=O)nn1 | false | CC1CCC(C)CC1 | O=c1cn[nH]nn1 | 112.092 | 25.068 | -1.4297 | 5 | 0 |
71,812 | 3.46216 | 1.65847 | 1.58506 | 1.228 | 74.17 | -0.2035 | 0.0626 | 0.2661 | 924.7402 | 0.148829 | -401.87351 | -401.8667 | -401.865756 | -401.904269 | 28.385 | CC12OC3C4CN4C1C23 | CC12OC3C4CN4C1C32 | false | CC12CC3C4CC4C1C32 | C1C2C3OC4C3C4N12 | 123.155 | 31.05 | -0.1599 | 2 | 0 |
80,870 | 2.29127 | 1.73471 | 1.39416 | 2.945 | 70.19 | -0.2476 | 0.0618 | 0.3094 | 1,006.3852 | 0.159836 | -460.144983 | -460.136753 | -460.135809 | -460.177046 | 33.25 | OC1C2CC1(O)C(O)C2 | OC1CC2CC1(O)C2O | false | CC1CC2CC1(C)C2C | C1CC2CC1C2 | 130.143 | 29.6874 | -1.1371 | 3 | 3 |
238 | 9.72555 | 2.25446 | 1.8741 | 6.7117 | 43.68 | -0.2741 | 0.0051 | 0.2792 | 603.7082 | 0.072367 | -301.394865 | -301.38819 | -301.387246 | -301.426589 | 21.668 | NC(=O)CC#N | N#CCC(N)=O | false | CCCC(C)C | 84.078 | 19.4244 | -0.61462 | 2 | 1 | |
86,632 | 3.15521 | 1.06863 | 0.87649 | 3.5299 | 80.68 | -0.2507 | -0.0617 | 0.189 | 1,336.2882 | 0.158277 | -423.052386 | -423.043196 | -423.042252 | -423.086438 | 33.786 | CC1CC(C=O)=CC1O | CC1CC(C=O)=CC1O | true | CCC1CC(C)C(C)C1 | C1=CCCC1 | 126.155 | 33.9348 | 0.5124 | 2 | 1 |
97,709 | 2.80534 | 0.82757 | 0.6974 | 1.7262 | 72.77 | -0.2638 | -0.0464 | 0.2174 | 1,581.1322 | 0.10905 | -457.701519 | -457.691998 | -457.691054 | -457.737974 | 32.334 | OCC#CC1(CO1)C=O | O=CC1(C#CCO)CO1 | false | CCCCC1(CC)CC1 | C1CO1 | 126.111 | 29.6088 | -1.05 | 3 | 1 |
120,959 | 4.38344 | 0.82525 | 0.77002 | 1.3113 | 86.03 | -0.2332 | 0.0878 | 0.3211 | 1,601.7427 | 0.206231 | -388.289071 | -388.279897 | -388.278953 | -388.323612 | 34.909 | CCCC1CC2CC2O1 | CCCC1CC2CC2O1 | true | CCCC1CC2CC2C1 | C1CC2CC2O1 | 126.199 | 36.293 | 1.9639 | 1 | 0 |
56,226 | 4.22895 | 0.66941 | 0.62829 | 3.5746 | 77.21 | -0.2404 | -0.0098 | 0.2305 | 1,824.9285 | 0.167292 | -440.348282 | -440.337007 | -440.336063 | -440.387424 | 37.708 | CC(=O)CCNC(C)=O | CC(=O)CCNC(C)=O | true | CC(C)CCCC(C)C | 129.159 | 33.9817 | 0.1016 | 2 | 1 | |
31,035 | 2.41794 | 1.33888 | 0.91159 | 3.6493 | 71.68 | -0.2119 | 0.0278 | 0.2397 | 1,271.2241 | 0.135967 | -455.18509 | -455.176064 | -455.17512 | -455.218988 | 33.153 | CCC1=C(N)OC(O)=N1 | CCc1nc(O)oc1N | false | CCC1CC(C)CC1C | c1cocn1 | 128.131 | 31.9582 | 0.5248 | 4 | 2 |
116,104 | 2.27882 | 1.61515 | 1.1276 | 3.2801 | 69.75 | -0.2579 | 0.0201 | 0.278 | 1,117.3424 | 0.147922 | -476.217403 | -476.208747 | -476.207803 | -476.251471 | 31.248 | COC1COCC(=N)O1 | COC1COCC(=N)O1 | true | CCC1CCCC(C)C1 | N=C1COCCO1 | 131.131 | 30.4277 | -0.01703 | 4 | 1 |
11,631 | 3.56644 | 1.92326 | 1.52359 | 2.6252 | 63.32 | -0.2558 | -0.0233 | 0.2325 | 813.7189 | 0.081579 | -381.241224 | -381.234448 | -381.233504 | -381.272173 | 25.37 | O=C1C2CC1(O2)C#C | C#CC12CC(O1)C2=O | false | CCC12CC(C1)C2C | O=C1C2CC1O2 | 108.096 | 26.061 | -0.27 | 2 | 0 |
126,600 | 5.49838 | 0.68565 | 0.66611 | 6.0552 | 77.22 | -0.2791 | -0.0117 | 0.2674 | 1,728.7239 | 0.160148 | -415.379977 | -415.370992 | -415.370048 | -415.41543 | 31.396 | CCCCN1C=NN=N1 | CCCCn1cnnn1 | false | CCCCC1CCCC1 | c1nnn[nH]1 | 126.163 | 32.725 | 0.4732 | 4 | 0 |
82,659 | 3.89241 | 1.41675 | 1.27988 | 2.5688 | 75.48 | -0.2167 | -0.0109 | 0.2058 | 1,020.4379 | 0.149285 | -401.904357 | -401.897337 | -401.896393 | -401.935525 | 28.572 | CN1C2CC3C1C2C3=O | CN1C2CC3C(=O)C2C31 | false | CC1C2CC3C(C)C2C13 | O=C1C2CC3NC2C13 | 123.155 | 31.943 | -0.1122 | 2 | 0 |
21,884 | 7.89716 | 1.39851 | 1.18811 | 2.4816 | 52.39 | -0.2862 | -0.0911 | 0.1951 | 888.3005 | 0.061015 | -446.769004 | -446.762749 | -446.761805 | -446.799656 | 21.905 | OC1=NN(C=O)N=N1 | O=Cn1nnc(O)n1 | false | CCC1CCC(C)C1 | c1nn[nH]n1 | 114.064 | 21.6303 | -1.583 | 6 | 1 |
65,710 | 3.73688 | 0.87459 | 0.81533 | 3.1175 | 74.9 | -0.2503 | -0.0528 | 0.1976 | 1,414.7611 | 0.144303 | -439.076613 | -439.066876 | -439.065932 | -439.112223 | 34.052 | CC1(CC=O)NC1C=O | CC1(CC=O)NC1C=O | true | CCCC1(C)CC1CC | C1CN1 | 127.143 | 32.0737 | -0.4952 | 3 | 1 |
40,600 | 3.46419 | 1.28073 | 1.13298 | 0.2611 | 85.11 | -0.2027 | 0.0752 | 0.2779 | 1,164.0413 | 0.183545 | -349.854862 | -349.847068 | -349.846124 | -349.88744 | 31.777 | C1CC1C1C2C3CC3C12 | C1CC1C1C2C3CC3C12 | true | C1CC1C1C2C3CC3C12 | C1CC1C1C2C3CC3C12 | 120.195 | 34.791 | 1.9083 | 0 | 0 |
90,198 | 3.0475 | 1.67668 | 1.50423 | 2.1371 | 83.5 | -0.1998 | 0.0539 | 0.2538 | 982.4607 | 0.171055 | -365.840486 | -365.833064 | -365.832119 | -365.871723 | 30.87 | CC1CC23CC4N2CC134 | CC1CC23CC4N2CC143 | false | CC1CC23CC4C2CC143 | C1CC23CC4N2CC143 | 121.183 | 34.056 | 0.8529 | 1 | 0 |
42,329 | 4.32209 | 0.77073 | 0.66749 | 3.4556 | 89.35 | -0.2571 | -0.0687 | 0.1885 | 1,593.4991 | 0.098845 | -399.482956 | -399.474143 | -399.473199 | -399.517398 | 31.005 | O=C(C#CC#C)N1CC1 | C#CC#CC(=O)N1CC1 | false | CCCCC(C)C1CC1 | C1CN1 | 119.123 | 33.189 | -0.5348 | 1 | 0 |
130,841 | 2.32172 | 1.5912 | 0.94414 | 4.5127 | 73.95 | -0.2685 | -0.0966 | 0.1719 | 1,122.4959 | 0.076253 | -435.45235 | -435.444791 | -435.443847 | -435.484827 | 27.132 | O=CC1=C(C=NO1)C#C | C#Cc1cnoc1C=O | false | CCC1CCCC1CC | c1cnoc1 | 121.095 | 29.8255 | 0.4684 | 3 | 0 |
76,347 | 2.36618 | 1.37542 | 0.99336 | 4.8656 | 77.4 | -0.2391 | 0.0211 | 0.2602 | 1,235.3915 | 0.169201 | -440.301362 | -440.291411 | -440.290467 | -440.336571 | 35.806 | CC1C(O)C(C)N1C=O | CC1C(O)C(C)N1C=O | true | CCC1C(C)C(C)C1C | C1CNC1 | 129.159 | 32.8338 | -0.4037 | 2 | 1 |
14,184 | 2.78182 | 2.30101 | 2.17916 | 1.4917 | 68.64 | -0.2403 | 0.0743 | 0.3146 | 775.5972 | 0.141649 | -363.773962 | -363.766769 | -363.765825 | -363.804744 | 28.445 | CC12CC3N1CC23O | CC12CC3N1CC32O | false | CC12CC3C1CC32C | C1C2C3CN2C13 | 111.144 | 28.4658 | -0.4223 | 2 | 1 |
62,906 | 3.06287 | 1.46364 | 1.11973 | 1.8132 | 75.37 | -0.239 | 0.0396 | 0.2786 | 1,087.6213 | 0.132599 | -421.713472 | -421.704888 | -421.703944 | -421.746069 | 33.491 | CC1(O)C2OC1C2C#C | C#CC1C2OC1C2(C)O | false | CCC1C2CC1C2(C)C | C1C2CC1O2 | 124.139 | 31.6078 | -0.2322 | 2 | 1 |
27,589 | 3.79505 | 1.22697 | 0.92736 | 5.9367 | 75.09 | -0.2592 | -0.0699 | 0.1894 | 1,150.8922 | 0.092044 | -411.86502 | -411.857622 | -411.856678 | -411.896943 | 27.382 | NC1=CC(=NC=N1)C#N | N#Cc1cc(N)ncn1 | false | CCC1CCCC(C)C1 | c1cncnc1 | 120.115 | 31.1594 | -0.06952 | 4 | 1 |
90,131 | 2.73833 | 1.68865 | 1.45317 | 1.5628 | 82.83 | -0.2199 | 0.0148 | 0.2347 | 1,008.8534 | 0.172721 | -365.96934 | -365.961784 | -365.96084 | -366.000866 | 31.089 | CC1CC23CC=CC12N3 | CC1CC23CC=CC12N3 | true | CC1CC23CCCC12C3 | C1=CC23CCC2(C1)N3 | 121.183 | 36.1357 | 1.0669 | 1 | 1 |
6,628 | 7.01137 | 0.76207 | 0.69627 | 2.3353 | 71.45 | -0.2553 | 0.0155 | 0.2708 | 1,595.0278 | 0.126922 | -383.753971 | -383.744076 | -383.743132 | -383.791786 | 31.746 | CC#CCOC(C)=O | CC#CCOC(C)=O | true | CCCCCC(C)C | 112.128 | 30.083 | 0.5728 | 2 | 0 | |
83,336 | 2.04092 | 1.6 | 1.46313 | 1.2037 | 84.86 | -0.245 | 0.0752 | 0.3202 | 1,115.3729 | 0.206416 | -388.290251 | -388.281134 | -388.28019 | -388.323144 | 36.358 | CC1C2CCC1(O)C2C | CC1C2CCC1(O)C2C | true | CC1C2CCC1(C)C2C | C1CC2CC1C2 | 126.199 | 36.0018 | 1.4133 | 1 | 1 |
89,338 | 1.92929 | 1.83627 | 1.14988 | 5.6121 | 78.82 | -0.2226 | 0.0114 | 0.234 | 1,114.5717 | 0.147477 | -398.089897 | -398.081043 | -398.080099 | -398.123055 | 33.506 | CN1CC2(N)CC12C#N | CN1CC2(N)CC12C#N | true | CCC12CC1(C)CC2C | C1NC2CC12 | 123.159 | 32.5094 | -0.70462 | 3 | 1 |
35,637 | 3.34047 | 1.46415 | 1.14102 | 2.7229 | 69.65 | -0.2596 | -0.0068 | 0.2528 | 1,025.511 | 0.114413 | -416.807616 | -416.80035 | -416.799406 | -416.839851 | 27.253 | N#CC1OC=NC2CC12 | N#CC1OC=NC2CC21 | false | CCC1CCCC2CC12 | C1=NC2CC2CO1 | 122.127 | 30.873 | 0.32558 | 3 | 0 |
24,749 | 3.71977 | 1.23784 | 0.92877 | 4.779 | 74.45 | -0.2461 | -0.0602 | 0.1859 | 1,155.4608 | 0.090002 | -415.624136 | -415.616538 | -415.615594 | -415.656787 | 27.685 | O=C(C#C)C1=CNC=N1 | C#CC(=O)c1c[nH]cn1 | false | CCC(C)C1CCCC1 | c1c[nH]cn1 | 120.111 | 31.7512 | 0.2256 | 2 | 1 |
94,523 | 3.12193 | 1.21524 | 0.98938 | 3.5532 | 72.45 | -0.2333 | -0.0709 | 0.1623 | 1,183.451 | 0.123026 | -437.825134 | -437.816387 | -437.815442 | -437.859283 | 31.925 | OC1CNC1C(=O)C#C | C#CC(=O)C1NCC1O | false | CCC(C)C1CCC1C | C1CNC1 | 125.127 | 31.6375 | -1.4786 | 3 | 2 |
91,616 | 2.31691 | 2.07292 | 1.49288 | 3.8615 | 64.38 | -0.2629 | 0.0199 | 0.2827 | 909.674 | 0.126319 | -475.031926 | -475.024869 | -475.023925 | -475.063368 | 27.851 | OC1CC2OC1C(=N)O2 | N=C1OC2CC(O)C1O2 | false | CC1CC2CC(C)C1C2 | N=C1OC2CCC1O2 | 129.115 | 28.0965 | -0.53023 | 4 | 2 |
17,833 | 4.85985 | 1.46216 | 1.22092 | 3.3746 | 70.62 | -0.233 | 0.0111 | 0.2441 | 1,004.7767 | 0.141364 | -363.846878 | -363.838999 | -363.838055 | -363.879688 | 28.537 | CC(=O)N1C2CCC12 | CC(=O)N1C2CCC21 | false | CC(C)C1C2CCC21 | C1CC2NC12 | 111.144 | 29.33 | 0.3795 | 1 | 0 |
30,606 | 4.61182 | 1.07039 | 0.87353 | 4.4446 | 71.27 | -0.243 | -0.0332 | 0.2098 | 1,259.4713 | 0.114262 | -454.017893 | -454.009803 | -454.008859 | -454.051284 | 28.443 | COC(=O)C1=CN=CN1 | COC(=O)c1cnc[nH]1 | false | CCC(C)C1CCCC1 | c1c[nH]cn1 | 126.115 | 29.9272 | 0.1963 | 3 | 1 |
55,253 | 3.38637 | 1.14653 | 0.90215 | 6.6255 | 70.69 | -0.2373 | 0.0116 | 0.2489 | 1,247.6914 | 0.13779 | -455.213032 | -455.204687 | -455.203742 | -455.246626 | 31.156 | [O-]C(=O)C1CCC(=[NH2+])N1 | [NH2+]=C1CCC(C(=O)[O-])N1 | false | CC1CCC(C(C)C)C1 | [NH2+]=C1CCCN1 | 128.131 | 28.0971 | -3.3541 | 2 | 2 |
125,217 | 3.06738 | 1.41055 | 0.97199 | 2.6042 | 78.05 | -0.1978 | -0.0442 | 0.1535 | 1,158.8715 | 0.12571 | -434.093105 | -434.085006 | -434.084062 | -434.125563 | 31.09 | CC1=CC(=N)NN=C1O | Cc1cc(=N)[nH]nc1O | false | CC1CCC(C)C(C)C1 | N=c1cccn[nH]1 | 125.131 | 30.8442 | -0.09681 | 3 | 3 |
60,313 | 3.92149 | 0.77044 | 0.74901 | 3.0349 | 78.86 | -0.2397 | -0.0885 | 0.1513 | 1,577.5502 | 0.156417 | -419.221068 | -419.210641 | -419.209696 | -419.257475 | 36.522 | CC(C)NCC(=O)C#N | CC(C)NCC(=O)C#N | true | CCC(C)CCC(C)C | 126.159 | 33.7587 | 0.07708 | 3 | 1 | |
51,937 | 5.2078 | 0.52856 | 0.50817 | 0.6192 | 76.21 | -0.2627 | 0.0038 | 0.2665 | 2,051.3854 | 0.111463 | -416.810819 | -416.801096 | -416.800151 | -416.848904 | 32.085 | O=CNCC#CCC#N | N#CCC#CCNC=O | false | CCCCCCCCC | 122.127 | 32.0727 | -0.35052 | 2 | 1 | |
38,816 | 3.10775 | 1.7851 | 1.45965 | 1.6424 | 79.36 | -0.1961 | 0.0299 | 0.2261 | 948.4135 | 0.163145 | -382.047328 | -382.040521 | -382.039577 | -382.078468 | 28.008 | C1C=CC2C3NC3CN12 | C1=CC2C3NC3CN2C1 | false | C1CC2CC3CC3C2C1 | C1=CC2C3NC3CN2C1 | 122.171 | 35.2127 | -0.4192 | 2 | 1 |
56,733 | 2.41566 | 1.36335 | 1.08795 | 2.3432 | 69.54 | -0.2775 | -0.0574 | 0.2201 | 1,133.5856 | 0.121677 | -437.886518 | -437.877403 | -437.876459 | -437.920836 | 32.22 | CC(C#N)C1(CO1)C=O | CC(C#N)C1(C=O)CO1 | false | CCC(C)C1(CC)CC1 | C1CO1 | 125.127 | 29.524 | 0.11398 | 3 | 0 |
710 | 7.69936 | 4.03933 | 3.91927 | 1.5349 | 52 | -0.2206 | 0.0711 | 0.2917 | 427.1373 | 0.109407 | -249.257629 | -249.253018 | -249.252074 | -249.285119 | 18.623 | C1C2C1N1CC21 | C1C2C1N1CC21 | true | C1C2C1C1CC21 | C1C2C1N1CC21 | 81.118 | 22.389 | 0.0727 | 1 | 0 |
88,954 | 2.8157 | 0.97746 | 0.89594 | 2.4168 | 86.06 | -0.2199 | 0.0616 | 0.2815 | 1,462.2221 | 0.214331 | -405.521348 | -405.51053 | -405.509586 | -405.556751 | 40.959 | CN1CC1CC(C)(C)O | CN1CC1CC(C)(C)O | true | CC1CC1CC(C)(C)C | C1CN1 | 129.203 | 37.3328 | 0.4614 | 2 | 1 |
132,612 | 3.13413 | 1.38798 | 0.96271 | 3.1824 | 69.77 | -0.2024 | -0.0119 | 0.1905 | 1,113.8893 | 0.102135 | -478.041144 | -478.033738 | -478.032794 | -478.072764 | 29.134 | NC1=CC=C(F)C(O)=N1 | Nc1ccc(F)c(O)n1 | false | CC1CCC(C)C(C)C1 | c1ccncc1 | 128.106 | 30.2722 | 0.5085 | 3 | 2 |
27,266 | 3.2304 | 1.55314 | 1.07209 | 1.6179 | 72.27 | -0.1979 | 0.0221 | 0.22 | 1,076.4026 | 0.126585 | -437.896472 | -437.888934 | -437.88799 | -437.928548 | 28.677 | NC1=C2OCCC2=CO1 | Nc1occ2c1OCC2 | false | CC1CCC2CCCC12 | c1occ2c1CCO2 | 125.127 | 32.3194 | 0.7967 | 3 | 1 |
76,355 | 1.97613 | 1.4105 | 1.19369 | 4.3734 | 81.54 | -0.237 | 0.0097 | 0.2467 | 1,154.4767 | 0.134048 | -380.832987 | -380.823204 | -380.82226 | -380.867201 | 35.778 | CC1C(N)C1(C#C)C#N | C#CC1(C#N)C(C)C1N | false | CCC1(CC)C(C)C1C | C1CC1 | 120.155 | 34.0184 | 0.10658 | 2 | 1 |
89,263 | 2.50066 | 1.82549 | 1.35069 | 1.4887 | 78.55 | -0.2001 | 0.0639 | 0.2641 | 1,030.4691 | 0.170019 | -403.072119 | -403.063822 | -403.062878 | -403.104402 | 32.554 | CN1CC2(C)C3OC3C12 | CN1CC2(C)C3OC3C12 | true | CC1CC2(C)C3CC3C12 | C1NC2C1C1OC21 | 125.171 | 33.186 | 0.0877 | 2 | 0 |
84,579 | 2.85311 | 1.76139 | 1.27947 | 0.8637 | 76.27 | -0.2294 | 0.0049 | 0.2343 | 999.6961 | 0.151324 | -398.151247 | -398.143919 | -398.142974 | -398.183313 | 28.305 | CC1N=CN2C=NCC12 | CC1N=CN2C=NCC12 | true | CC1CCC2CCCC12 | C1=NCC2CN=CN12 | 123.159 | 36.94 | 0.1293 | 3 | 0 |
55,951 | 3.74595 | 0.99662 | 0.8936 | 1.6924 | 72.53 | -0.2471 | -0.0189 | 0.2283 | 1,320.0543 | 0.147062 | -439.121616 | -439.112677 | -439.111732 | -439.157045 | 31.41 | CC(=O)CC1CN=CO1 | CC(=O)CC1CN=CO1 | true | CC(C)CC1CCCC1 | C1=NCCO1 | 127.143 | 33.53 | 0.3926 | 3 | 0 |
7,301 | 4.57036 | 1.19234 | 0.97827 | 4.4329 | 62.71 | -0.2585 | 0.0075 | 0.2661 | 1,121.7264 | 0.117886 | -399.799486 | -399.791029 | -399.790085 | -399.832852 | 30.464 | [NH3+]C(CC#C)C([O-])=O | C#CCC([NH3+])C(=O)[O-] | false | CCCC(C)C(C)C | 113.116 | 25.1331 | -2.6299 | 2 | 1 | |
59,031 | 3.15195 | 1.35715 | 1.04528 | 3.2487 | 76.11 | -0.2503 | -0.0012 | 0.2491 | 1,166.2752 | 0.159956 | -419.195523 | -419.187084 | -419.18614 | -419.228657 | 32.153 | CC(O)C1=NCC2CN12 | CC(O)C1=NCC2CN12 | true | CC(C)C1CCC2CC21 | C1=NCC2CN12 | 126.159 | 34.4768 | -0.5365 | 3 | 1 |
74,669 | 3.4088 | 1.67025 | 1.32792 | 1.8435 | 83.46 | -0.1959 | -0.0272 | 0.1687 | 992.1466 | 0.148385 | -364.728103 | -364.720857 | -364.719913 | -364.75938 | 29.288 | CC1=CC2C3N2CC=C13 | CC1=CC2C3C1=CCN23 | false | CC1CC2C3CCC1C32 | C1=CC2C3C1=CCN23 | 119.167 | 36.122 | 0.9391 | 1 | 0 |
37,460 | 2.85842 | 2.08949 | 1.77341 | 1.209 | 72.77 | -0.2243 | 0.0664 | 0.2906 | 847.5684 | 0.151334 | -401.894882 | -401.888746 | -401.887802 | -401.925098 | 26.211 | C1C2C3OCC4C3C4N12 | C1OC2C3C1C3N1CC21 | false | C1CC2C3C1C1CC1C23 | C1OC2C3C1C3N1CC21 | 123.155 | 31.002 | -0.3024 | 2 | 0 |
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