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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
127,734 | 2.98223 | 1.28294 | 0.94728 | 4.0087 | 75.34 | -0.2398 | 0.0034 | 0.2432 | 1,237.649 | 0.147622 | -435.271624 | -435.262246 | -435.261302 | -435.306161 | 33.038 | CN1N=NC(CO)=C1C | Cc1c(CO)nnn1C | false | CCC1CCC(C)C1C | c1c[nH]nn1 | 127.147 | 31.6628 | -0.38418 | 4 | 1 |
123,710 | 4.19599 | 1.66309 | 1.29983 | 1.8236 | 66.44 | -0.2275 | -0.0061 | 0.2214 | 908.8819 | 0.104627 | -432.836791 | -432.830678 | -432.829734 | -432.867127 | 24.497 | C1C2OC3=NNN=C3C12 | C1C2Oc3n[nH]nc3C12 | false | C1CC2CC3CC3C2C1 | C1C2Oc3n[nH]nc3C12 | 123.115 | 28.1567 | 0.053 | 3 | 1 |
121,789 | 2.37815 | 0.98904 | 0.72479 | 2.1427 | 72.23 | -0.2772 | -0.0207 | 0.2566 | 1,493.0203 | 0.12117 | -437.830699 | -437.820841 | -437.819897 | -437.866692 | 34.16 | OCCOC(C#C)C#N | C#CC(C#N)OCCO | false | CCCCC(CC)CC | 125.127 | 31.2718 | -0.47932 | 3 | 1 | |
105,884 | 2.10497 | 1.47414 | 1.32242 | 0.8043 | 75.2 | -0.2313 | 0.0533 | 0.2846 | 1,115.6766 | 0.169861 | -440.225536 | -440.216068 | -440.215124 | -440.259824 | 35.319 | CN1C2CC(O)C12CO | CN1C2CC(O)C21CO | false | CCC12C(C)CC1C2C | C1CC2NC12 | 129.159 | 31.9916 | -1.2039 | 3 | 2 |
56,786 | 2.7309 | 1.31363 | 1.09657 | 2.3526 | 68.55 | -0.2742 | -0.0001 | 0.2741 | 1,123.5665 | 0.123065 | -437.84728 | -437.838804 | -437.83786 | -437.88088 | 30.935 | OC(C#N)C12CCC1O2 | N#CC(O)C12CCC1O2 | false | CCC(C)C12CCC1C2 | C1CC2OC12 | 125.127 | 28.4578 | -0.19772 | 3 | 1 |
22,460 | 2.14694 | 1.25172 | 0.96773 | 8.5961 | 82.15 | -0.1449 | 0.0102 | 0.1551 | 1,320.0269 | 0.180821 | -457.431408 | -457.420905 | -457.419961 | -457.466872 | 37.942 | C[NH2+]C(C)C(CO)=N[O-] | C[NH2+]C(C)C(CO)=N[O-] | true | CCC(C)C(CC)CC | 132.163 | 35.1992 | -1.5008 | 3 | 2 | |
43,003 | 2.31608 | 1.69724 | 1.30981 | 6.1918 | 69.4 | -0.256 | -0.0458 | 0.2101 | 992.3542 | 0.114186 | -416.817887 | -416.810438 | -416.809493 | -416.850233 | 27.878 | O=C1C2NC2CC1C#N | N#CC1CC2NC2C1=O | false | CCC1CC2CC2C1C | O=C1CCC2NC12 | 122.127 | 29.4387 | -0.56062 | 3 | 1 |
16,155 | 4.23242 | 1.62911 | 1.38139 | 1.3515 | 72.58 | -0.2248 | 0.0243 | 0.2491 | 932.6105 | 0.154712 | -347.795505 | -347.78808 | -347.787136 | -347.827054 | 28.885 | OCC12CC1C=CC2 | OCC12CC=CC1C2 | false | CCC12CCCC1C2 | C1=CC2CC2C1 | 110.156 | 31.3828 | 0.9449 | 1 | 1 |
75,124 | 2.98212 | 1.28989 | 1.00737 | 3.1022 | 74.66 | -0.2359 | -0.0223 | 0.2136 | 1,195.4291 | 0.147145 | -439.11649 | -439.107722 | -439.106778 | -439.15113 | 31.883 | CC1=NCC(=O)CCO1 | CC1=NCC(=O)CCO1 | true | CC1CCCC(C)CC1 | O=C1CCOC=NC1 | 127.143 | 33.552 | 0.3942 | 3 | 0 |
56,363 | 1.97205 | 1.46237 | 1.24229 | 3.8994 | 81.3 | -0.2865 | 0.0115 | 0.298 | 1,143.5396 | 0.145288 | -364.775941 | -364.766417 | -364.765472 | -364.810043 | 35.381 | CC(C#C)(C#N)C1CC1 | C#CC(C)(C#N)C1CC1 | false | CCC(C)(CC)C1CC1 | C1CC1 | 119.167 | 35.277 | 1.55948 | 1 | 0 |
115,508 | 2.24445 | 1.37145 | 1.08226 | 2.0968 | 74.72 | -0.2505 | 0.0794 | 0.3299 | 1,232.5011 | 0.182223 | -461.367635 | -461.358132 | -461.357188 | -461.402543 | 34.679 | CCC1COC(CO)O1 | CCC1COC(CO)O1 | true | CCC1CCC(CC)C1 | C1COCO1 | 132.159 | 31.9898 | 0.1302 | 3 | 1 |
79,944 | 2.15773 | 1.78469 | 1.47323 | 2.9723 | 78.47 | -0.2361 | -0.0504 | 0.1857 | 1,009.8537 | 0.147215 | -401.962299 | -401.953896 | -401.952952 | -401.994895 | 31.944 | CC1N2C=CC(=O)C12C | CC1N2C=CC(=O)C12C | true | CC1CCC2C(C)C12C | O=C1C=CN2CC12 | 123.155 | 33.853 | 0.5456 | 2 | 0 |
42,809 | 3.92235 | 1.17802 | 1.14867 | 2.443 | 78.2 | -0.2393 | -0.0113 | 0.228 | 1,104.4095 | 0.136517 | -384.660099 | -384.6525 | -384.651555 | -384.692154 | 29.924 | O=C1C2CC1C(C2)C#C | C#CC1CC2CC1C2=O | false | CCC1CC2CC1C2C | O=C1C2CCC1C2 | 120.151 | 33.544 | 0.8447 | 1 | 0 |
114,499 | 2.60041 | 1.42316 | 1.08674 | 3.7521 | 76.25 | -0.2354 | -0.0172 | 0.2182 | 1,165.9919 | 0.158033 | -423.005406 | -422.996788 | -422.995843 | -423.039626 | 31.892 | COC1CC2CC(=O)C12 | COC1CC2CC(=O)C21 | false | CCC1CC2CC(C)C12 | O=C1CC2CCC12 | 126.155 | 32.018 | 0.6103 | 2 | 0 |
2,537 | 3.30039 | 2.16055 | 1.37901 | 3.1904 | 58.12 | -0.2521 | 0.0163 | 0.2684 | 861.195 | 0.124573 | -341.826148 | -341.817938 | -341.816994 | -341.858698 | 28.043 | COC(CN)C#N | COC(C#N)CN | false | CCC(CC)CC | 100.121 | 25.4644 | -0.51632 | 3 | 1 | |
99,721 | 1.90545 | 1.56684 | 0.96265 | 5.833 | 77.37 | -0.234 | -0.0168 | 0.2172 | 1,281.2495 | 0.168024 | -440.339821 | -440.329455 | -440.328511 | -440.375495 | 37.179 | CCN(C(C)=O)C(C)=O | CCN(C(C)=O)C(C)=O | true | CCC(C(C)C)C(C)C | 129.159 | 33.742 | 0.4013 | 2 | 0 | |
8,584 | 5.1191 | 1.84973 | 1.75632 | 2.6617 | 67.5 | -0.2653 | 0.0063 | 0.2717 | 776.2796 | 0.119704 | -362.531266 | -362.525365 | -362.52442 | -362.561016 | 24.277 | N=C1OC23CC(C2)C13 | N=C1OC23CC(C2)C13 | true | CC1CC23CC(C2)C13 | N=C1OC23CC(C2)C13 | 109.128 | 27.7567 | 0.77247 | 2 | 1 |
57,408 | 2.78448 | 1.2442 | 1.22223 | 1.3524 | 85.03 | -0.2379 | 0.0637 | 0.3016 | 1,205.7108 | 0.204671 | -388.261124 | -388.251576 | -388.250632 | -388.295287 | 37.531 | CC(C)(O)C1C2CCC12 | CC(C)(O)C1C2CCC21 | false | CC(C)(C)C1C2CCC21 | C1CC2CC12 | 126.199 | 36.0018 | 1.4133 | 1 | 1 |
66,559 | 2.33453 | 2.19739 | 1.59422 | 1.067 | 78.04 | -0.2234 | 0.0758 | 0.2991 | 926.3729 | 0.159402 | -385.821583 | -385.814126 | -385.813182 | -385.8528 | 30.951 | CC12C3C1C1C3CC21O | CC12C3C4CC1(O)C4C32 | false | CC12CC3C1C1C3C12C | C1C2C3C1C1C2C31 | 122.167 | 31.6338 | 0.6331 | 1 | 1 |
105,004 | 2.21504 | 1.18205 | 1.07107 | 1.1758 | 83.64 | -0.2568 | 0.0486 | 0.3054 | 1,300.824 | 0.179337 | -387.043919 | -387.033607 | -387.032663 | -387.079286 | 38.154 | CCC1(CO1)C(C)C#C | C#CC(C)C1(CC)CO1 | false | CCC(C)C1(CC)CC1 | C1CO1 | 124.183 | 36.971 | 1.4347 | 1 | 0 |
64,223 | 2.96549 | 0.96552 | 0.89116 | 4.2482 | 86.51 | -0.2959 | 0.038 | 0.3339 | 1,419.9277 | 0.193449 | -367.232089 | -367.222335 | -367.22139 | -367.266612 | 36.82 | CC1(C)CCC1CC#N | CC1(C)CCC1CC#N | true | CCCC1CCC1(C)C | C1CCC1 | 123.199 | 36.735 | 2.33628 | 1 | 0 |
26,892 | 3.16295 | 1.46956 | 1.00893 | 5.5772 | 76.17 | -0.2013 | -0.0361 | 0.1652 | 1,107.4526 | 0.114335 | -450.157542 | -450.149343 | -450.148398 | -450.190272 | 30.904 | NC1=C(N)C=NC(=N)O1 | N=c1ncc(N)c(N)o1 | false | CC1CCC(C)C(C)C1 | N=c1nccco1 | 126.119 | 31.1825 | -0.68153 | 5 | 3 |
15,974 | 2.88194 | 2.04665 | 1.37182 | 1.8693 | 65.79 | -0.2374 | -0.0313 | 0.2061 | 898.4689 | 0.130505 | -379.869087 | -379.861489 | -379.860545 | -379.90159 | 27.549 | O=CC1NCC11CN1 | O=CC1NCC12CN2 | false | CCC1CCC12CC2 | C1NCC12CN2 | 112.132 | 28.5884 | -1.5009 | 3 | 2 |
47,548 | 2.65989 | 1.51095 | 1.04559 | 4.0115 | 75.64 | -0.2364 | 0.0311 | 0.2675 | 1,137.4509 | 0.162983 | -419.221224 | -419.213396 | -419.212452 | -419.253798 | 30.5 | O=C1CC2NC2CCN1 | O=C1CC2NC2CCN1 | true | CC1CCCC2CC2C1 | O=C1CC2NC2CCN1 | 126.159 | 32.9554 | -0.7632 | 2 | 2 |
131,533 | 5.00261 | 1.14249 | 0.97048 | 3.5454 | 64.49 | -0.2321 | 0.005 | 0.237 | 1,137.3515 | 0.102566 | -469.980125 | -469.972677 | -469.971732 | -470.012372 | 27.415 | OC1CN2N=C(O)N=C12 | Oc1nc2n(n1)CC2O | false | CC1CC2CC(C)C2C1 | c1nc2n(n1)CC2 | 127.103 | 26.6466 | -0.9693 | 5 | 2 |
83,430 | 3.0175 | 1.26684 | 1.09995 | 2.0949 | 79.91 | -0.2382 | 0.0753 | 0.3135 | 1,188.6184 | 0.170487 | -403.074518 | -403.065975 | -403.065031 | -403.10799 | 32.481 | CN1C2CCC12C1CO1 | CN1C2CCC21C1CO1 | false | CC1C2CCC12C1CC1 | C1CC2(C3CO3)NC12 | 125.171 | 33.256 | 0.2318 | 2 | 0 |
72,519 | 2.24212 | 1.86512 | 1.6522 | 2.6359 | 70.82 | -0.228 | -0.0261 | 0.2018 | 943.6648 | 0.148776 | -439.08773 | -439.079864 | -439.078919 | -439.11982 | 30.409 | CC12COC(CN1)C2=O | CC12COC(CN1)C2=O | true | CC1C2CCC1(C)CC2 | O=C1C2COC1CN2 | 127.143 | 31.1547 | -0.6838 | 3 | 1 |
130,281 | 3.37907 | 1.48585 | 1.03222 | 3.4536 | 60.3 | -0.2545 | -0.0546 | 0.2 | 1,033.3806 | 0.077675 | -505.960399 | -505.9528 | -505.951855 | -505.992696 | 27.981 | NC1=NOC(O)=NC1=O | Nc1noc(O)nc1=O | false | CC1CCC(C)C(C)C1 | O=c1cnocn1 | 129.075 | 26.6452 | -1.2824 | 6 | 2 |
53,377 | 4.19967 | 0.7102 | 0.64506 | 0.0883 | 95.87 | -0.2359 | 0.0632 | 0.2992 | 1,843.5022 | 0.20551 | -351.159168 | -351.148668 | -351.147724 | -351.19805 | 37.288 | CC#CC1CCC(C)C1 | CC#CC1CCC(C)C1 | true | CCCC1CCC(C)C1 | C1CCCC1 | 122.211 | 39.955 | 2.4459 | 0 | 0 |
130,351 | 3.13693 | 1.64235 | 1.16358 | 4.061 | 63.05 | -0.2664 | -0.0474 | 0.219 | 987.4598 | 0.102984 | -469.939479 | -469.932386 | -469.931441 | -469.972057 | 26.306 | NC1COC2=NON=C12 | NC1COc2nonc21 | false | CC1CCC2CCCC12 | C1Cc2nonc2O1 | 127.103 | 26.7214 | -0.5382 | 5 | 1 |
3,189 | 5.12879 | 2.02727 | 1.87616 | 1.5645 | 60.68 | -0.2345 | 0.0602 | 0.2947 | 741.0097 | 0.13684 | -325.726991 | -325.719978 | -325.719034 | -325.757821 | 26.657 | OC1(CC1)C1CN1 | OC1(C2CN2)CC1 | false | CC1(C2CC2)CC1 | C1CC1C1CN1 | 99.133 | 25.9745 | -0.5169 | 2 | 2 |
61,726 | 3.57763 | 0.67944 | 0.6083 | 4.2892 | 82.6 | -0.2729 | -0.0523 | 0.2206 | 1,740.4416 | 0.111401 | -416.820522 | -416.81097 | -416.810026 | -416.856516 | 32.524 | CC(NC=O)C#CC#N | CC(C#CC#N)NC=O | false | CCCCC(C)CCC | 122.127 | 32.0507 | -0.35212 | 2 | 1 | |
21,848 | 8.40997 | 1.22404 | 1.07841 | 1.5072 | 50.63 | -0.3074 | -0.0684 | 0.239 | 964.7808 | 0.059711 | -450.561793 | -450.555422 | -450.554478 | -450.593229 | 21.524 | O=COC1=NON=C1 | O=COc1cnon1 | false | CCCC1CCCC1 | c1cnon1 | 114.06 | 20.99 | -0.3952 | 5 | 0 |
123,831 | 3.58534 | 1.52481 | 1.11024 | 2.9093 | 70.15 | -0.2482 | -0.0107 | 0.2375 | 1,035.456 | 0.127347 | -437.883376 | -437.876666 | -437.875722 | -437.914576 | 26.174 | C1CC2=C(CO1)ON=C2 | c1noc2c1CCOC2 | false | C1CCC2CCCC2C1 | c1noc2c1CCOC2 | 125.127 | 29.863 | 0.7473 | 3 | 0 |
92,954 | 2.48444 | 1.51952 | 1.14595 | 0.1667 | 90.94 | -0.2302 | 0.029 | 0.2592 | 1,186.2113 | 0.20718 | -351.162761 | -351.15419 | -351.153246 | -351.195707 | 34.35 | CC1CC=CC11CCC1 | CC1CC=CC12CCC2 | false | CC1CCCC12CCC2 | C1=CC2(CC1)CCC2 | 122.211 | 39.205 | 2.7527 | 0 | 0 |
130,059 | 3.98965 | 1.012 | 0.91313 | 1.4065 | 74.36 | -0.2156 | 0.001 | 0.2166 | 1,273.9367 | 0.113486 | -412.949775 | -412.941398 | -412.940454 | -412.983668 | 30.515 | NC1=NN(CC#C)N=C1 | C#CCn1ncc(N)n1 | false | CCCC1CCC(C)C1 | c1cn[nH]n1 | 122.131 | 33.2674 | -0.5065 | 4 | 1 |
17,821 | 4.45159 | 1.2145 | 1.07349 | 1.7937 | 75.79 | -0.2552 | 0.0841 | 0.3393 | 1,170.8759 | 0.176867 | -348.978295 | -348.969967 | -348.969023 | -349.011681 | 30.818 | CC1OC1C1CCC1 | CC1OC1C1CCC1 | true | CC1CC1C1CCC1 | C1CC(C2CO2)C1 | 112.172 | 31.676 | 1.5738 | 1 | 0 |
26,145 | 2.4591 | 1.28656 | 1.04085 | 3.5624 | 85.99 | -0.2071 | 0.0363 | 0.2434 | 1,277.6055 | 0.182841 | -383.330311 | -383.320581 | -383.319637 | -383.365175 | 35.77 | CC(C)C1=C(C)NC=N1 | Cc1[nH]cnc1C(C)C | false | CC(C)C1CCCC1C | c1c[nH]cn1 | 124.187 | 37.4137 | 1.84152 | 1 | 1 |
81,224 | 2.30199 | 1.876 | 1.62147 | 1.8327 | 81.56 | -0.2326 | 0.0775 | 0.3101 | 982.5791 | 0.184579 | -387.028054 | -387.020667 | -387.019723 | -387.059225 | 31.281 | CC1C2CC3CCC13O2 | CC1C2CC3CCC31O2 | false | CC1C2CC3CCC31C2 | C1CC23CC(CC12)O3 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
41,076 | 4.11996 | 1.88676 | 1.68808 | 1.3127 | 70.33 | -0.2346 | 0.0526 | 0.2872 | 813.4459 | 0.126307 | -400.594866 | -400.589244 | -400.588299 | -400.624486 | 24.356 | C1OC2C3C4C5C3C12N45 | C1OC2C3C4C5C3C12N45 | true | C1CC23C1C1C4C(C42)C13 | C1OC2C3C4C5C3C12N45 | 121.139 | 28.866 | -0.55 | 2 | 0 |
112,717 | 2.27211 | 1.41716 | 1.25837 | 1.5153 | 74.75 | -0.2516 | 0.0808 | 0.3324 | 1,155.0473 | 0.1822 | -461.374217 | -461.364902 | -461.363958 | -461.408225 | 35.102 | COC1CC(O)C(C)O1 | COC1CC(O)C(C)O1 | true | CCC1CC(C)C(C)C1 | C1CCOC1 | 132.159 | 31.9678 | 0.1286 | 3 | 1 |
128,187 | 4.06867 | 1.15098 | 0.90421 | 4.5879 | 78.38 | -0.2192 | -0.0812 | 0.138 | 1,232.4255 | 0.111877 | -450.081555 | -450.073055 | -450.07211 | -450.115348 | 30.401 | CNC1=CC(=N)ON=N1 | CNc1cc(=N)onn1 | false | CCC1CCCC(C)C1 | N=c1ccnno1 | 126.119 | 29.6994 | -0.40923 | 5 | 2 |
35,749 | 3.96129 | 1.04404 | 0.95174 | 3.1398 | 76.58 | -0.2546 | 0.0293 | 0.2839 | 1,254.9752 | 0.148702 | -401.953955 | -401.945853 | -401.944909 | -401.987862 | 30.648 | N#CC1COC2(CC2)C1 | N#CC1COC2(CC2)C1 | true | CCC1CCC2(CC2)C1 | C1COC2(C1)CC2 | 123.155 | 31.637 | 1.07908 | 2 | 0 |
25,355 | 7.17629 | 0.87304 | 0.77835 | 0.8113 | 73.45 | -0.2753 | -0.0846 | 0.1907 | 1,318.8503 | 0.078181 | -435.537699 | -435.530411 | -435.529466 | -435.569979 | 25.837 | O=CC1=CC(=CO1)C#N | N#Cc1coc(C=O)c1 | false | CCC1CCC(CC)C1 | c1ccoc1 | 121.095 | 28.8105 | 0.96378 | 3 | 0 |
116,162 | 2.96765 | 0.98802 | 0.78793 | 1.3279 | 89.36 | -0.2402 | 0.0838 | 0.3241 | 1,562.9931 | 0.229885 | -389.514942 | -389.50512 | -389.504176 | -389.549427 | 37.647 | CCC1COCC(C)C1 | CCC1COCC(C)C1 | true | CCC1CCCC(C)C1 | C1CCOCC1 | 128.215 | 38.381 | 2.069 | 1 | 0 |
131,029 | 2.36296 | 1.74521 | 1.00382 | 3.2136 | 72.31 | -0.276 | -0.0831 | 0.193 | 1,064.5831 | 0.077824 | -431.66614 | -431.658781 | -431.657837 | -431.698338 | 26.346 | O=CN1N=CN=C1C#C | C#Cc1ncnn1C=O | false | CCC1CCCC1CC | c1nc[nH]n1 | 121.099 | 30.1055 | -0.7023 | 4 | 0 |
81,155 | 2.60898 | 1.64177 | 1.23703 | 1.8121 | 74.5 | -0.2458 | 0.0297 | 0.2754 | 1,023.7387 | 0.135676 | -421.761777 | -421.753928 | -421.752984 | -421.793794 | 31.23 | OC1C2CC1(CO2)C#C | C#CC12COC(C1)C2O | false | CCC12CCC(C1)C2C | C1OC2CC1C2 | 124.139 | 31.6298 | -0.2306 | 2 | 1 |
65,682 | 4.02682 | 0.98311 | 0.95357 | 2.9267 | 68.48 | -0.2364 | -0.0233 | 0.2131 | 1,257.8868 | 0.133699 | -458.915105 | -458.906605 | -458.905661 | -458.949051 | 31.265 | OC1(CC=O)C2COC12 | O=CCC1(O)C2COC21 | false | CCCC1(C)C2CCC21 | C1OC2CC12 | 128.127 | 28.8608 | -0.6649 | 3 | 1 |
90,318 | 2.54564 | 1.71772 | 1.23312 | 3.5491 | 75.61 | -0.2341 | -0.0139 | 0.2202 | 1,025.2074 | 0.13555 | -421.816991 | -421.809137 | -421.808193 | -421.849507 | 30.198 | OC1CC2=CCC(=O)C12 | O=C1CC=C2CC(O)C12 | false | CC1CCC2CC(C)C12 | O=C1CC=C2CCC12 | 124.139 | 31.8208 | 0.2664 | 2 | 1 |
33,428 | 2.76746 | 1.04336 | 0.80075 | 4.5772 | 76.91 | -0.3043 | -0.0081 | 0.2962 | 1,391.241 | 0.135734 | -380.878209 | -380.869151 | -380.868206 | -380.912942 | 32.195 | N#CC(CC1CC1)C#N | N#CC(C#N)CC1CC1 | false | CCC(CC)CC1CC1 | C1CC1 | 120.155 | 32.057 | 1.44986 | 2 | 0 |
73,422 | 2.57602 | 2.31715 | 1.57377 | 2.9604 | 72.49 | -0.2362 | 0.0655 | 0.3017 | 878.2873 | 0.15013 | -401.895341 | -401.888699 | -401.887754 | -401.925928 | 27.955 | OC12CCC3C4C1N4C23 | OC12CCC3C4C1N4C32 | false | CC12CCC3C4C(C31)C42 | C1CC2C3C1C1C2N31 | 123.155 | 30.8768 | -0.4239 | 2 | 1 |
27,642 | 2.90511 | 1.2779 | 0.89745 | 4.3001 | 86.93 | -0.2022 | 0.0117 | 0.2139 | 1,282.6677 | 0.13503 | -380.900236 | -380.890987 | -380.890043 | -380.934204 | 33.7 | CC1=NC(C#C)=C(C)N1 | C#Cc1nc(C)[nH]c1C | false | CCC1CC(C)CC1C | c1c[nH]cn1 | 120.155 | 35.9967 | 1.00784 | 1 | 1 |
96,008 | 2.89994 | 1.25593 | 0.98302 | 2.0975 | 82.48 | -0.2368 | 0.0774 | 0.3141 | 1,270.7149 | 0.194794 | -404.322839 | -404.313815 | -404.312871 | -404.357585 | 33.871 | CC1OCCC1N1CC1 | CC1OCCC1N1CC1 | true | CC1CCCC1C1CC1 | C1CC(N2CC2)CO1 | 127.187 | 35.392 | 0.4794 | 2 | 0 |
92,026 | 2.83132 | 1.72256 | 1.28337 | 2.3025 | 74.68 | -0.2507 | 0.0849 | 0.3356 | 1,026.4996 | 0.159975 | -422.997348 | -422.989758 | -422.988814 | -423.029124 | 30.422 | CC1OC2CC2C2OC12 | CC1OC2CC2C2OC12 | true | CC1CC2CC2C2CC12 | C1OC2CC2C2OC12 | 126.155 | 31.103 | 0.561 | 2 | 0 |
69,170 | 2.17161 | 1.89513 | 1.27308 | 4.01 | 73.98 | -0.2408 | -0.0236 | 0.2172 | 1,027.0647 | 0.134303 | -421.793128 | -421.784887 | -421.783943 | -421.825818 | 31.056 | CC12CC1C(=O)C21CO1 | CC12CC1C(=O)C21CO1 | true | CC1C2CC2(C)C12CC2 | O=C1C2CC2C12CO2 | 124.139 | 29.904 | 0.3643 | 2 | 0 |
84,582 | 2.24101 | 1.94539 | 1.22197 | 2.5729 | 80.35 | -0.2371 | -0.0196 | 0.2175 | 1,052.1146 | 0.159685 | -385.914499 | -385.906545 | -385.905601 | -385.94716 | 31.05 | CC1C=CC2CC(=O)C12 | CC1C=CC2CC(=O)C12 | true | CC1CCC2CC(C)C12 | O=C1CC2C=CCC12 | 122.167 | 34.908 | 1.3975 | 1 | 0 |
57,167 | 3.20895 | 1.23212 | 0.89754 | 3.4978 | 71.65 | -0.2525 | -0.073 | 0.1795 | 1,209.0362 | 0.112432 | -450.166488 | -450.157326 | -450.156382 | -450.200855 | 32.692 | CN(C(N)=N)C(=O)C#N | CN(C(=N)N)C(=O)C#N | false | CCC(C)C(C)C(C)C | 126.119 | 30.2971 | -1.13815 | 3 | 2 | |
84,023 | 2.16901 | 1.69114 | 1.41975 | 1.3709 | 70.47 | -0.2296 | 0.0718 | 0.3014 | 1,024.0079 | 0.159777 | -460.139812 | -460.131564 | -460.130619 | -460.172076 | 32.768 | OC1C2OCCCC12O | OC1C2OCCCC12O | true | CC1C2CCCCC12C | C1COC2CC2C1 | 130.143 | 29.9306 | -0.729 | 3 | 2 |
111,029 | 2.08303 | 1.68513 | 1.10773 | 3.7657 | 74.83 | -0.2602 | 0.0045 | 0.2647 | 1,114.9743 | 0.136322 | -417.936414 | -417.928183 | -417.927239 | -417.969618 | 30.358 | COC1C2CC1(N2)C#N | COC1C2CC1(C#N)N2 | false | CCC1C2CC1(CC)C2 | C1C2CC1N2 | 124.143 | 30.6817 | -0.36072 | 3 | 1 |
71,216 | 2.4727 | 2.08087 | 1.66272 | 2.6239 | 63.67 | -0.2366 | -0.0314 | 0.2052 | 851.8275 | 0.113084 | -457.721117 | -457.714415 | -457.713471 | -457.751927 | 27.025 | OC12CC3C(OC13)C2=O | O=C1C2OC3C2CC13O | false | CC1C2CC3C2CC13C | O=C1C2CC3C1OC23 | 126.111 | 26.7248 | -0.9125 | 3 | 1 |
23,306 | 3.00323 | 1.31013 | 0.96513 | 3.2508 | 79.98 | -0.1916 | -0.0113 | 0.1803 | 1,176.9068 | 0.125773 | -434.008612 | -434.000729 | -433.999785 | -434.040714 | 31.072 | NC1=CC(=NO)C2NC12 | NC1=CC(=NO)C2NC12 | true | CCC1CC(C)C2CC12 | N=C1C=CC2NC12 | 125.131 | 32.2036 | -0.9868 | 4 | 3 |
64,104 | 3.28096 | 1.20745 | 1.10039 | 3.7983 | 71.41 | -0.2377 | 0.0541 | 0.2918 | 1,154.1467 | 0.160463 | -456.397909 | -456.388869 | -456.387925 | -456.431262 | 34.44 | CC1(O)CNC(=O)NC1 | CC1(O)CNC(=O)NC1 | true | CC1CCC(C)(C)CC1 | O=C1NCCCN1 | 130.147 | 32.0252 | -0.9498 | 2 | 3 |
69,890 | 2.74709 | 1.73133 | 1.22817 | 3.7059 | 70.27 | -0.2437 | -0.0097 | 0.234 | 983.2829 | 0.111995 | -416.721109 | -416.713581 | -416.712637 | -416.752883 | 29.49 | OC12CC1N1CC21C#N | N#CC12CN1C1CC12O | false | CCC12CC1C1CC12C | C1C2C1N1CC21 | 122.127 | 28.4048 | -0.91862 | 3 | 1 |
130,360 | 7.54596 | 0.81686 | 0.7371 | 4.1172 | 75.7 | -0.2102 | -0.0238 | 0.1864 | 1,433.6632 | 0.101068 | -470.013319 | -470.00486 | -470.003916 | -470.047135 | 30.056 | NC=NC1=CC(O)=NO1 | NC=Nc1cc(O)no1 | false | CCCC1CCC(C)C1 | c1cnoc1 | 127.103 | 30.5072 | -0.0013 | 4 | 2 |
68,950 | 2.67664 | 1.63342 | 1.32253 | 4.159 | 70.01 | -0.2487 | -0.0393 | 0.2094 | 992.4171 | 0.122421 | -437.817405 | -437.809425 | -437.808481 | -437.849908 | 29.937 | CC12OC1(C=O)C1NC21 | CC12OC1(C=O)C1NC12 | false | CCC12CC1(C)C1CC12 | N1C2C1C1OC21 | 125.127 | 28.9967 | -0.933 | 3 | 1 |
7,401 | 3.3114 | 1.5662 | 1.33058 | 4.2108 | 60.7 | -0.2373 | -0.0685 | 0.1688 | 952.4436 | 0.10439 | -415.890828 | -415.881829 | -415.880885 | -415.925151 | 30.775 | CC(=O)C(=O)C(N)=N | CC(=O)C(=O)C(=N)N | false | CC(C)C(C)C(C)C | 114.104 | 27.6021 | -0.91953 | 3 | 2 | |
38,762 | 2.35096 | 2.31198 | 1.81717 | 0.5085 | 72.24 | -0.2458 | 0.0811 | 0.3269 | 866.0659 | 0.163806 | -423.035698 | -423.029419 | -423.028475 | -423.06606 | 26.771 | C1C2OC3CCC1OC23 | C1CC2OC3CC1OC23 | false | C1CC2CC3CC1CC23 | C1CC2OC3CC1OC23 | 126.155 | 31.173 | 0.7051 | 2 | 0 |
113,436 | 3.75572 | 0.86091 | 0.80401 | 1.5333 | 87.28 | -0.2192 | 0.0877 | 0.307 | 1,576.4447 | 0.20401 | -388.27166 | -388.261762 | -388.260818 | -388.306896 | 37.093 | CCC1CC11CC(C)O1 | CCC1CC12CC(C)O2 | false | CCC1CC12CC(C)C2 | C1CC2(CC2)O1 | 126.199 | 36.293 | 1.9639 | 1 | 0 |
77,325 | 2.44921 | 1.33527 | 1.19504 | 3.2105 | 68.66 | -0.2626 | -0.0453 | 0.2173 | 1,102.8257 | 0.123587 | -437.915724 | -437.907226 | -437.906281 | -437.949459 | 30.522 | CC1C(OCC1=O)C#N | CC1C(=O)COC1C#N | false | CCC1CCC(C)C1C | O=C1CCOC1 | 125.127 | 29.524 | 0.11398 | 3 | 0 |
20,537 | 4.50947 | 1.38882 | 1.38278 | 4.1087 | 66.85 | -0.2678 | -0.0334 | 0.2344 | 968.7739 | 0.129818 | -379.91328 | -379.905475 | -379.904531 | -379.94583 | 28.148 | CC(C)C1=CN=NO1 | CC(C)c1cnno1 | false | CC(C)C1CCCC1 | c1conn1 | 112.132 | 28.387 | 1.193 | 3 | 0 |
116,133 | 2.48128 | 1.17429 | 0.84156 | 2.0463 | 82.27 | -0.2327 | 0.0269 | 0.2595 | 1,399.8595 | 0.182404 | -424.230101 | -424.220684 | -424.21974 | -424.264303 | 35.052 | CC1=CC(CO)COC1 | CC1=CC(CO)COC1 | true | CCC1CCCC(C)C1 | C1=CCOCC1 | 128.171 | 35.1518 | 0.5714 | 2 | 1 |
111,130 | 3.36461 | 1.28077 | 1.1791 | 2.7395 | 73.95 | -0.2515 | 0.074 | 0.3256 | 1,105.7002 | 0.160785 | -422.963468 | -422.956007 | -422.955063 | -422.99553 | 29.938 | OCC1C2CC1C1OC21 | OCC1C2CC1C1OC21 | true | CCC1C2CC1C1CC21 | C1C2CC1C1OC21 | 126.155 | 30.8338 | 0.012 | 2 | 1 |
49,534 | 3.6696 | 1.13652 | 0.98403 | 2.1112 | 80.25 | -0.2505 | -0.0295 | 0.221 | 1,197.8267 | 0.134874 | -384.607784 | -384.599787 | -384.598843 | -384.640518 | 30.536 | O=CC1C2CC1C2C#C | C#CC1C2CC1C2C=O | false | CCC1C2CC1C2CC | C1C2CC1C2 | 120.151 | 33.474 | 0.7006 | 1 | 0 |
38,059 | 2.43187 | 2.13629 | 1.55104 | 0.194 | 86.44 | -0.2124 | -0.0235 | 0.1889 | 931.8563 | 0.163664 | -348.775366 | -348.7687 | -348.767755 | -348.805903 | 28.396 | C1C2C=CC1C=CC=C2 | C1=CC2C=CC(C=C1)C2 | false | C1CCC2CCC(C1)C2 | C1=CC2C=CC(C=C1)C2 | 118.179 | 39.017 | 2.3047 | 0 | 0 |
100,734 | 2.7275 | 1.00641 | 0.81952 | 14.7487 | 82.3 | -0.1686 | -0.0066 | 0.162 | 1,464.3525 | 0.192626 | -441.457007 | -441.44623 | -441.445286 | -441.493376 | 38.827 | C[NH2+]C(C)C(C)C([O-])=O | C[NH2+]C(C)C(C)C(=O)[O-] | false | CCC(C)C(C)C(C)C | 131.175 | 31.4824 | -2.0459 | 2 | 1 | |
97,335 | 3.70938 | 0.80481 | 0.69493 | 1.5385 | 77.3 | -0.2516 | -0.0242 | 0.2274 | 1,615.4407 | 0.134892 | -455.154021 | -455.144848 | -455.143904 | -455.188719 | 32.183 | CN=CNC(=O)C1CO1 | CN=CNC(=O)C1CO1 | true | CCCCC(C)C1CC1 | C1CO1 | 128.131 | 32.2987 | -0.8405 | 3 | 1 |
62,663 | 2.92011 | 1.37045 | 1.18038 | 0.1549 | 90.24 | -0.2499 | 0.0934 | 0.3432 | 1,190.52 | 0.205063 | -351.123851 | -351.114761 | -351.113816 | -351.156616 | 36.572 | CC1(C)C2C3CC3(C)C12 | CC1(C)C2C3CC3(C)C21 | false | CC1(C)C2C3CC3(C)C21 | C1C2C1C1CC21 | 122.211 | 36.975 | 2.2984 | 0 | 0 |
97,851 | 5.36557 | 0.63435 | 0.6037 | 0.1293 | 94.86 | -0.234 | 0.0245 | 0.2585 | 1,937.2705 | 0.182699 | -349.948015 | -349.938379 | -349.937435 | -349.985276 | 34.717 | CCC#CC1CCC=C1 | CCC#CC1C=CCC1 | false | CCCCC1CCCC1 | C1=CCCC1 | 120.195 | 39.931 | 2.366 | 0 | 0 |
64,978 | 3.57304 | 0.97544 | 0.81928 | 2.0163 | 81.89 | -0.2551 | -0.016 | 0.2391 | 1,419.2691 | 0.159245 | -419.24183 | -419.232534 | -419.23159 | -419.276266 | 34.382 | CC1(CC1)C(=O)NC=N | CC1(C(=O)NC=N)CC1 | false | CCCC(C)C1(C)CC1 | C1CC1 | 126.159 | 34.2674 | 0.50977 | 2 | 2 |
35,864 | 2.10409 | 1.71024 | 1.18136 | 2.8076 | 78.71 | -0.2567 | 0.0253 | 0.2821 | 1,102.563 | 0.161548 | -382.075087 | -382.066894 | -382.06595 | -382.108852 | 31.171 | N#CC1CCCC11CN1 | N#CC1CCCC12CN2 | false | CCC1CCCC12CC2 | C1CCC2(C1)CN2 | 122.171 | 33.6877 | 0.65208 | 2 | 1 |
123,585 | 2.99561 | 2.25663 | 1.48453 | 4.8375 | 73.13 | -0.2361 | -0.0509 | 0.1852 | 859.1313 | 0.127234 | -396.837063 | -396.830758 | -396.829813 | -396.867627 | 25.388 | C1C2CCC3=C2N1N=N3 | C1CC2Cn3nnc1c32 | false | C1CC2CC3CCC1C23 | C1CC2Cn3nnc1c32 | 121.143 | 31.084 | 0.3215 | 3 | 0 |
22,607 | 3.01493 | 1.22959 | 1.04306 | 1.9263 | 76.59 | -0.2457 | 0.0003 | 0.2459 | 1,198.2585 | 0.144831 | -439.01026 | -439.001107 | -439.000163 | -439.043826 | 34.199 | CC1C(=NO)C2OC12C | CC1C(=NO)C2OC12C | true | CCC1C(C)C2(C)CC12 | N=C1CC2OC12 | 127.143 | 31.6635 | 0.6238 | 3 | 1 |
94,485 | 3.90848 | 0.76625 | 0.68513 | 4.8793 | 76.68 | -0.2416 | -0.0175 | 0.2241 | 1,634.4746 | 0.145226 | -439.08951 | -439.079949 | -439.079005 | -439.125897 | 32.74 | CC1COC1=NCC=O | CC1COC1=NCC=O | true | CCCCC1CCC1C | N=C1CCO1 | 127.143 | 33.482 | 0.2501 | 3 | 0 |
21,485 | 5.25134 | 1.70932 | 1.29132 | 4.1142 | 58.59 | -0.2579 | -0.0591 | 0.1988 | 859.7527 | 0.085649 | -410.843598 | -410.836931 | -410.835987 | -410.874752 | 24.203 | NC(=N)C1=NC=NO1 | N=C(N)c1ncno1 | false | CC(C)C1CCCC1 | c1ncon1 | 112.092 | 25.3141 | -0.64633 | 4 | 2 |
2,260 | 4.20817 | 3.10697 | 2.12182 | 4.028 | 46.69 | -0.2686 | -0.0049 | 0.2637 | 592.8122 | 0.077607 | -380.372151 | -380.366276 | -380.365332 | -380.401668 | 21.781 | OC12CC1OC2=O | O=C1OC2CC12O | false | CC1CC2CC12C | O=C1OC2CC12 | 100.073 | 19.4468 | -0.9534 | 3 | 1 |
70,356 | 2.70343 | 1.67081 | 1.35581 | 1.4553 | 80.67 | -0.2247 | 0.0803 | 0.305 | 1,047.5587 | 0.183842 | -387.071622 | -387.063811 | -387.062867 | -387.103507 | 31.872 | CC12CC1OC1CCC21 | CC12CC1OC1CCC12 | false | CC12CC1CC1CCC12 | C1CC2C1OC1CC12 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
99,873 | 1.96005 | 1.41128 | 1.04091 | 3.0959 | 86.14 | -0.244 | 0.038 | 0.2819 | 1,303.5704 | 0.203914 | -384.484556 | -384.47344 | -384.472496 | -384.520019 | 41.009 | CNC(C)(C#N)C(C)C | CNC(C)(C#N)C(C)C | true | CCC(C)(CC)C(C)C | 126.203 | 37.9157 | 1.14408 | 2 | 1 | |
36,112 | 3.38552 | 1.24653 | 1.07909 | 2.6677 | 75.45 | -0.222 | 0.0252 | 0.2472 | 1,131.3213 | 0.136385 | -380.796015 | -380.78833 | -380.787386 | -380.828616 | 29.843 | N#CCC12NC1C1CC21 | N#CCC12NC1C1CC12 | false | CCCC12CC1C1CC12 | C1C2C1C1NC21 | 120.155 | 31.4817 | 0.26038 | 2 | 1 |
45,313 | 3.58368 | 1.4186 | 1.20578 | 4.2098 | 72.78 | -0.2422 | 0.0086 | 0.2509 | 1,033.8753 | 0.139892 | -418.072447 | -418.06534 | -418.064396 | -418.104034 | 28.218 | O=C1NC2CC=CC2N1 | O=C1NC2C=CCC2N1 | false | CC1CC2CCCC2C1 | O=C1NC2C=CCC2N1 | 124.143 | 33.0004 | -0.0037 | 1 | 2 |
115,783 | 3.47906 | 0.82045 | 0.70438 | 3.4788 | 72.8 | -0.2475 | -0.0235 | 0.2239 | 1,563.2131 | 0.15702 | -460.138962 | -460.1291 | -460.128155 | -460.175594 | 33.741 | OCC1COC1CC=O | O=CCC1OCC1CO | false | CCCC1CCC1CC | C1COC1 | 130.143 | 30.9968 | -0.4173 | 3 | 1 |
8,156 | 3.68034 | 1.72383 | 1.43322 | 1.2753 | 74.85 | -0.2288 | 0.085 | 0.3137 | 969.7094 | 0.176963 | -349.008651 | -349.000656 | -348.999712 | -349.040589 | 31.217 | CC1CC2CC2(C)O1 | CC1CC2CC2(C)O1 | true | CC1CC2CC2(C)C1 | C1CC2CC2O1 | 112.172 | 31.676 | 1.5738 | 1 | 0 |
43,980 | 2.90338 | 1.59869 | 1.37782 | 3.4576 | 79.23 | -0.2327 | -0.0014 | 0.2313 | 1,007.9119 | 0.161432 | -385.891158 | -385.883875 | -385.88293 | -385.922718 | 29.7 | O=C1CC23CC12CCC3 | O=C1CC23CCCC12C3 | false | CC1CC23CCCC12C3 | O=C1CC23CCCC12C3 | 122.167 | 32.958 | 1.5196 | 1 | 0 |
91,474 | 2.61799 | 1.70268 | 1.26078 | 3.8128 | 72.44 | -0.246 | -0.0032 | 0.2428 | 1,007.4058 | 0.138089 | -417.992564 | -417.98499 | -417.984046 | -418.024436 | 29.878 | NC1CC2CC1(O2)C#N | N#CC12CC(CC1N)O2 | false | CCC12CC(CC1C)C2 | C1CC2CC1O2 | 124.143 | 30.4264 | -0.23132 | 3 | 1 |
6,599 | 5.49273 | 1.33977 | 1.30551 | 3.4648 | 66.87 | -0.2512 | -0.0279 | 0.2233 | 951.3944 | 0.129772 | -383.699312 | -383.691976 | -383.691032 | -383.730977 | 27.855 | OC12CC(C1)(C2)C=O | O=CC12CC(O)(C1)C2 | false | CCC12CC(C)(C1)C2 | C1C2CC1C2 | 112.128 | 27.2978 | 0.1003 | 2 | 1 |
113,315 | 2.58108 | 1.06835 | 0.87495 | 3.7646 | 81.51 | -0.2706 | 0.0204 | 0.291 | 1,414.8502 | 0.168782 | -403.142753 | -403.132602 | -403.131658 | -403.178134 | 36.237 | CCC1CC1(OC)C#N | CCC1CC1(C#N)OC | false | CCC1CC1(CC)CC | C1CC1 | 125.171 | 33.751 | 1.32508 | 2 | 0 |
130,683 | 5.53112 | 1.37055 | 1.09839 | 5.9918 | 58.43 | -0.2335 | -0.0217 | 0.2118 | 960.5491 | 0.068322 | -484.871475 | -484.865051 | -484.864107 | -484.902497 | 23.755 | O=C1NC2=C(O1)N=NN2 | O=c1[nH]c2[nH]nnc2o1 | false | CC1CC2CCCC2C1 | O=c1[nH]c2[nH]nnc2o1 | 126.075 | 26.7754 | -0.7608 | 4 | 2 |
24,852 | 2.54846 | 1.80293 | 1.14119 | 1.7203 | 69.43 | -0.2698 | -0.1073 | 0.1626 | 993.0121 | 0.091539 | -448.957359 | -448.950228 | -448.949284 | -448.989353 | 26.32 | N=C1NC(=O)C=NC=N1 | N=c1ncncc(=O)[nH]1 | false | CC1CCCCC(C)C1 | N=c1ncncc(=O)[nH]1 | 124.103 | 28.5074 | -1.35563 | 4 | 2 |
121,812 | 3.16641 | 0.73914 | 0.69729 | 1.4581 | 89.26 | -0.2538 | 0.0592 | 0.313 | 1,753.8891 | 0.201694 | -388.25057 | -388.239095 | -388.238151 | -388.28745 | 41.363 | COCCC(C)(C)C#C | C#CC(C)(C)CCOC | false | CCCCC(C)(C)CC | 126.199 | 39.107 | 1.6823 | 1 | 0 | |
36,625 | 5.44823 | 0.68524 | 0.64359 | 0.784 | 92.34 | -0.23 | 0.0256 | 0.2556 | 1,767.0521 | 0.182343 | -349.943164 | -349.933737 | -349.932793 | -349.978284 | 34.91 | C#CCCC1=CCCC1 | C#CCCC1=CCCC1 | true | CCCCC1CCCC1 | C1=CCCC1 | 120.195 | 40.001 | 2.5101 | 0 | 0 |
43,260 | 3.10675 | 1.50707 | 1.14014 | 1.6965 | 73.68 | -0.2561 | -0.094 | 0.1621 | 1,027.9717 | 0.11396 | -420.668612 | -420.661527 | -420.660583 | -420.700273 | 27.39 | O=C1C=CC(=O)C2CC12 | O=C1C=CC(=O)C2CC12 | true | CC1CCC(C)C2CC12 | O=C1C=CC(=O)C2CC12 | 122.123 | 30.751 | 0.3305 | 2 | 0 |
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