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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
118,111 | 2.61892 | 0.81787 | 0.68539 | 1.7636 | 82.49 | -0.2568 | 0.077 | 0.3337 | 1,708.7528 | 0.203037 | -425.408033 | -425.396994 | -425.396049 | -425.445087 | 39.324 | CC(CCO)C1OC1C | CC(CCO)C1OC1C | true | CCCC(C)C1CC1C | C1CO1 | 130.187 | 35.2018 | 0.7922 | 2 | 1 |
95,232 | 3.1143 | 1.30814 | 1.03356 | 1.3408 | 83.57 | -0.2362 | 0.0124 | 0.2486 | 1,198.9477 | 0.184534 | -387.082681 | -387.074537 | -387.073593 | -387.114886 | 33.151 | OC1CCC2CC2C=C1 | OC1C=CC2CC2CC1 | false | CC1CCC2CC2CC1 | C1=CC2CC2CCC1 | 124.183 | 35.9778 | 1.3334 | 1 | 1 |
89,339 | 1.95421 | 1.79059 | 1.13684 | 2.1282 | 81.13 | -0.2071 | 0.0296 | 0.2366 | 1,125.2191 | 0.144355 | -401.859243 | -401.849802 | -401.848858 | -401.893336 | 35.179 | CN1CC2(O)CC12C#C | C#CC12CC1(O)CN2C | false | CCC12CC1(C)CC2C | C1NC2CC12 | 123.155 | 33.7608 | -0.5614 | 2 | 1 |
97,906 | 4.41945 | 0.57947 | 0.53376 | 0.8878 | 81.6 | -0.249 | -0.0273 | 0.2217 | 2,015.9052 | 0.155679 | -423.004879 | -422.994019 | -422.993075 | -423.043226 | 36.8 | CC(CC#CCO)C=O | CC(C=O)CC#CCO | false | CCCCCC(C)CC | 126.155 | 34.7068 | 0.2072 | 2 | 1 | |
126,161 | 3.73999 | 0.99422 | 0.90869 | 6.1807 | 76.33 | -0.2773 | -0.0087 | 0.2686 | 1,348.2692 | 0.159721 | -415.381424 | -415.37244 | -415.371496 | -415.416666 | 32.078 | CCC(C)N1C=NN=N1 | CCC(C)n1cnnn1 | false | CCC(C)C1CCCC1 | c1nnn[nH]1 | 126.163 | 32.819 | 0.6441 | 4 | 0 |
95,735 | 2.73888 | 1.16312 | 0.85935 | 4.7423 | 88.52 | -0.2584 | -0.035 | 0.2234 | 1,359.391 | 0.172736 | -366.062452 | -366.0538 | -366.052856 | -366.095752 | 33.008 | CC1CCCC(=C1)C#N | CC1C=C(C#N)CCC1 | false | CCC1CCCC(C)C1 | C1=CCCCC1 | 121.183 | 36.711 | 2.25638 | 1 | 0 |
54,624 | 4.12857 | 1.05241 | 0.84303 | 15.0476 | 72.79 | -0.1797 | -0.0746 | 0.1051 | 1,272.9255 | 0.112487 | -453.972568 | -453.963916 | -453.962972 | -454.006712 | 31.082 | [O-]C(=O)C1=CC(=[NH2+])NC1 | [NH2+]=C1C=C(C(=O)[O-])CN1 | false | CC1CCC(C(C)C)C1 | [NH2+]=C1C=CCN1 | 126.115 | 28.0251 | -3.5765 | 2 | 2 |
59,362 | 2.94072 | 1.04545 | 0.93584 | 0.9971 | 74.23 | -0.251 | 0.0502 | 0.3011 | 1,330.3312 | 0.180961 | -461.341653 | -461.331591 | -461.330646 | -461.376691 | 37.668 | CC(O)C1CC(O)C1O | CC(O)C1CC(O)C1O | true | CC(C)C1CC(C)C1C | C1CCC1 | 132.159 | 31.8014 | -0.8911 | 3 | 3 |
959 | 3.52096 | 3.19779 | 1.71141 | 1.7538 | 67.73 | -0.1892 | 0.0522 | 0.2415 | 743.04 | 0.137298 | -288.69006 | -288.682557 | -288.681613 | -288.722085 | 26.923 | CC1=C(C)C=CN1 | Cc1cc[nH]c1C | false | CC1CCCC1C | c1cc[nH]c1 | 95.145 | 30.2667 | 1.63154 | 0 | 1 |
51,774 | 2.49587 | 1.10818 | 0.84361 | 3.4938 | 76.77 | -0.2468 | -0.0301 | 0.2167 | 1,360.7737 | 0.157017 | -423.031276 | -423.021906 | -423.020962 | -423.06697 | 32.815 | O=CCC1CCC1C=O | O=CCC1CCC1C=O | true | CCCC1CCC1CC | C1CCC1 | 126.155 | 32.959 | 0.8005 | 2 | 0 |
97,778 | 2.50582 | 0.961 | 0.75526 | 3.6137 | 86.32 | -0.2462 | 0.0174 | 0.2637 | 1,540.3743 | 0.146621 | -364.79525 | -364.785533 | -364.784589 | -364.832034 | 34.043 | CCC#CC1CC1C#N | CCC#CC1CC1C#N | true | CCCCC1CC1CC | C1CC1 | 119.167 | 35.277 | 1.55948 | 1 | 0 |
45,174 | 2.96294 | 1.94755 | 1.6608 | 2.8205 | 72.65 | -0.2333 | 0.012 | 0.2454 | 867.0795 | 0.139606 | -417.966574 | -417.960362 | -417.959417 | -417.996924 | 26.115 | N=C1OC2CN3C2CC13 | N=C1OC2CN3C1CC23 | false | CC1CC2CC3C1CC23 | N=C1OC2CN3C1CC23 | 124.143 | 31.4987 | -0.18103 | 3 | 1 |
74,627 | 3.14635 | 1.51989 | 1.45973 | 1.6972 | 65.88 | -0.2156 | 0.0077 | 0.2233 | 938.7739 | 0.11371 | -453.891823 | -453.884742 | -453.883798 | -453.922873 | 28.7 | NC1=NC2C3OC1C23O | NC1=NC2C3OC1C23O | true | CC1CC2C3CC1C23C | C1=NC2C3OC1C23 | 126.115 | 29.0212 | -1.7621 | 4 | 2 |
129,285 | 3.75488 | 1.27752 | 0.95321 | 4.1018 | 76.92 | -0.2609 | -0.1141 | 0.1469 | 1,120.9957 | 0.076377 | -431.597745 | -431.59025 | -431.589306 | -431.63065 | 27.235 | N=C1ON=CC(=N1)C#C | C#Cc1cnoc(=N)n1 | false | CCC1CCCC(C)C1 | N=c1nccno1 | 121.099 | 28.0877 | -0.46963 | 4 | 1 |
13,969 | 6.07951 | 1.25138 | 1.15207 | 2.4418 | 58.66 | -0.2531 | -0.007 | 0.2461 | 994.3941 | 0.105765 | -419.638812 | -419.631707 | -419.630763 | -419.670687 | 25.554 | O=COC12CC1OC2 | O=COC12COC1C2 | false | CCCC12CCC1C2 | C1OC2CC12 | 114.1 | 24.237 | -0.2993 | 3 | 0 |
69,588 | 3.63668 | 1.31997 | 1.18972 | 1.5046 | 74.21 | -0.2328 | -0.0022 | 0.2306 | 1,064.1369 | 0.135437 | -421.790201 | -421.78258 | -421.781636 | -421.821935 | 30.528 | OC12CC1C1(CO1)C=C2 | OC12C=CC3(CO3)C1C2 | false | CC12CCC3(CC3)C1C2 | C1=CC2(CO2)C2CC12 | 124.139 | 30.8798 | 0.0762 | 2 | 1 |
38,652 | 2.81796 | 2.17957 | 1.53719 | 1.0573 | 70.6 | -0.2229 | 0.0162 | 0.2392 | 868.1634 | 0.139952 | -417.968188 | -417.961929 | -417.960985 | -417.998864 | 25.586 | C1C2OC=NC3CN1C23 | C1=NC2CN3CC(O1)C23 | false | C1CC2CC3CC(C1)C23 | C1=NC2CN3CC(O1)C23 | 124.143 | 32.514 | -0.5201 | 3 | 0 |
94,797 | 2.86577 | 1.48174 | 1.10092 | 2.3658 | 72.89 | -0.2304 | -0.0297 | 0.2006 | 1,105.2361 | 0.148356 | -439.08718 | -439.079024 | -439.07808 | -439.119845 | 31.599 | OC1CNC2(CC2)C1=O | O=C1C(O)CNC12CC2 | false | CC1CCC2(CC2)C1C | O=C1CCNC12CC2 | 127.143 | 30.9815 | -0.9478 | 3 | 2 |
69,332 | 3.04649 | 1.27644 | 1.0868 | 1.4614 | 85.6 | -0.2466 | 0.0459 | 0.2925 | 1,198.6581 | 0.169033 | -365.949034 | -365.939784 | -365.93884 | -365.982352 | 35.959 | CC12CC(C)(C#C)C1N2 | C#CC1(C)CC2(C)NC12 | false | CCC1(C)CC2(C)CC12 | C1CC2NC12 | 121.183 | 36.8857 | 0.7601 | 1 | 1 |
397 | 8.07928 | 1.9819 | 1.70664 | 1.7715 | 45.75 | -0.2606 | 0.049 | 0.3096 | 694.4975 | 0.118969 | -344.689237 | -344.682195 | -344.681251 | -344.719856 | 25.116 | OCC(O)CO | OCC(O)CO | true | CCC(C)CC | 92.094 | 20.1784 | -1.6681 | 3 | 3 | |
38,504 | 3.15556 | 1.78479 | 1.60305 | 0.6657 | 70.07 | -0.2522 | 0.0706 | 0.3228 | 891.9672 | 0.137219 | -421.766089 | -421.759501 | -421.758557 | -421.796755 | 27.201 | C1CC23OC12CC1OC31 | C1CC23OC12CC1OC13 | false | C1C2CC34CCC3(C4)C12 | C1CC23OC12CC1OC13 | 124.139 | 29.059 | 0.4591 | 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 |
94,828 | 3.85625 | 1.11183 | 0.96983 | 1.2541 | 78.4 | -0.2473 | -0.0029 | 0.2444 | 1,235.0975 | 0.159975 | -423.019703 | -423.01161 | -423.010666 | -423.052276 | 31.967 | OC1CCC2(CO2)C=C1 | OC1C=CC2(CC1)CO2 | false | CC1CCC2(CC1)CC2 | C1=CC2(CCC1)CO2 | 126.155 | 33.0638 | 0.4663 | 2 | 1 |
117,949 | 2.04268 | 1.13498 | 0.79618 | 2.8611 | 81.57 | -0.2459 | 0.023 | 0.2689 | 1,533.3595 | 0.191188 | -441.483823 | -441.472701 | -441.471757 | -441.521212 | 38.904 | CCOC(C)C(=N)OC | CCOC(C)C(=N)OC | true | CCCC(C)C(C)CC | 131.175 | 35.8237 | 1.03507 | 3 | 1 | |
122,125 | 3.07807 | 0.65651 | 0.56612 | 1.8562 | 75.84 | -0.251 | -0.0239 | 0.2271 | 1,924.3788 | 0.17932 | -461.359378 | -461.348179 | -461.347234 | -461.397329 | 38.301 | OCCCC(CO)C=O | O=CC(CO)CCCO | false | CCCCC(CC)CC | 132.159 | 32.9596 | -0.4337 | 3 | 2 | |
61,646 | 4.32757 | 0.76254 | 0.72105 | 4.4358 | 78.41 | -0.2423 | 0.0294 | 0.2716 | 1,610.1851 | 0.168898 | -440.289923 | -440.279745 | -440.278801 | -440.326292 | 35.412 | CC1OC1CN(C)C=O | CC1OC1CN(C)C=O | true | CCC(C)CC1CC1C | C1CO1 | 129.159 | 33.029 | -0.1381 | 2 | 0 |
25,808 | 4.19206 | 1.09368 | 0.8721 | 1.7616 | 75.91 | -0.2249 | -0.0199 | 0.205 | 1,282.5846 | 0.125951 | -434.161071 | -434.152431 | -434.151486 | -434.194596 | 31.259 | CC1=CN=C(N1)C(N)=O | Cc1cnc(C(N)=O)[nH]1 | false | CC1CCC(C(C)C)C1 | c1c[nH]cn1 | 125.131 | 31.8426 | -0.18298 | 2 | 2 |
86,214 | 2.41081 | 1.43903 | 1.09648 | 1.8398 | 80.81 | -0.2414 | 0.0086 | 0.25 | 1,204.194 | 0.181998 | -424.240727 | -424.231497 | -424.230553 | -424.274263 | 35.558 | CC1OC(C)C(O)C=C1 | CC1C=CC(O)C(C)O1 | false | CC1CCC(C)C(C)C1 | C1=CCOCC1 | 128.171 | 35.1558 | 0.7107 | 2 | 1 |
28,219 | 4.89163 | 1.21833 | 0.99363 | 1.8316 | 72.46 | -0.2244 | 0.0019 | 0.2262 | 1,157.9166 | 0.125637 | -437.907775 | -437.900091 | -437.899147 | -437.94041 | 27.746 | CC1=NC2=C(COC2)O1 | Cc1nc2c(o1)COC2 | false | CC1CC2CCCC2C1 | c1nc2c(o1)COC2 | 125.127 | 29.733 | 1.01322 | 3 | 0 |
41,773 | 3.59337 | 1.61291 | 1.15162 | 3.6393 | 77.29 | -0.2004 | 0.0078 | 0.2082 | 1,034.4857 | 0.139393 | -418.029834 | -418.022603 | -418.021659 | -418.06179 | 27.472 | C1CN2C=CCOC2=N1 | C1=CN2CCN=C2OC1 | false | C1CCC2CCCC2C1 | C1=CN2CCN=C2OC1 | 124.143 | 34.1 | 0.2019 | 3 | 0 |
68,678 | 2.31126 | 1.80515 | 1.51003 | 2.8003 | 71.65 | -0.241 | -0.0187 | 0.2223 | 974.1053 | 0.148323 | -439.074577 | -439.066656 | -439.065711 | -439.106707 | 30.532 | CC12COCC(N1)C2=O | CC12COCC(N1)C2=O | true | CC1C2CCCC1(C)C2 | O=C1C2COCC1N2 | 127.143 | 31.1547 | -0.6838 | 3 | 1 |
58,409 | 1.7854 | 1.1981 | 0.88566 | 3.745 | 77.5 | -0.2469 | -0.0349 | 0.212 | 1,407.1149 | 0.167784 | -440.318616 | -440.308073 | -440.307129 | -440.355572 | 36.537 | CC(C)N(CC=O)C=O | CC(C)N(C=O)CC=O | false | CCCC(CC)C(C)C | 129.159 | 33.97 | 0.0521 | 2 | 0 | |
105,628 | 1.89712 | 1.4646 | 1.35877 | 3.2096 | 83.04 | -0.2331 | 0.0246 | 0.2576 | 1,164.0208 | 0.18169 | -383.268492 | -383.258633 | -383.257689 | -383.303006 | 36.144 | CCC1(CCN1C)C#N | CCC1(C#N)CCN1C | false | CCC1(CC)CCC1C | C1CNC1 | 124.187 | 35.882 | 0.99428 | 2 | 0 |
8,322 | 6.24987 | 1.32954 | 1.31719 | 0.9412 | 62.59 | -0.2634 | 0.019 | 0.2824 | 941.4535 | 0.1189 | -399.7734 | -399.766432 | -399.765488 | -399.805144 | 25.664 | N=C1CC2(COC2)O1 | N=C1CC2(COC2)O1 | true | CC1CC2(CCC2)C1 | N=C1CC2(COC2)O1 | 113.116 | 26.9787 | 0.15297 | 3 | 1 |
35,278 | 3.4461 | 0.93812 | 0.84437 | 1.5835 | 78.94 | -0.2362 | 0.0177 | 0.2539 | 1,399.076 | 0.145602 | -401.851101 | -401.84218 | -401.841236 | -401.885548 | 32.839 | C#CC1OC1CN1CC1 | C#CC1OC1CN1CC1 | true | CCC1CC1CC1CC1 | C1OC1CN1CC1 | 123.155 | 33.934 | -0.2974 | 2 | 0 |
20,965 | 4.61394 | 1.61273 | 1.22196 | 3.7515 | 71.58 | -0.1898 | 0.0445 | 0.2344 | 978.6189 | 0.143794 | -360.049379 | -360.041328 | -360.040384 | -360.08206 | 29.113 | CN(C)C1=CC=NN1 | CN(C)c1ccn[nH]1 | false | CC(C)C1CCCC1 | c1cn[nH]c1 | 111.148 | 32.9147 | 0.4757 | 2 | 1 |
114,605 | 2.45089 | 1.40259 | 1.05259 | 3.2691 | 73.94 | -0.2477 | -0.0449 | 0.2028 | 1,170.3071 | 0.145885 | -439.031871 | -439.023003 | -439.022058 | -439.065926 | 31.834 | COC1CN2CC12C=O | COC1CN2CC12C=O | true | CCC1CC2CC12CC | C1CN2CC12 | 127.143 | 31.165 | -0.7317 | 3 | 0 |
52,185 | 4.01241 | 0.80766 | 0.71062 | 3.2694 | 67.68 | -0.2639 | -0.0035 | 0.2604 | 1,504.7611 | 0.123333 | -475.061645 | -475.052904 | -475.051959 | -475.096803 | 30.45 | O=COCC1CC(=O)N1 | O=COCC1CC(=O)N1 | true | CCCCC1CC(C)C1 | O=C1CCN1 | 129.115 | 28.5637 | -0.9521 | 3 | 1 |
47,196 | 2.34061 | 1.73941 | 1.03677 | 4.8829 | 69.41 | -0.2567 | -0.058 | 0.1987 | 1,080.6764 | 0.115584 | -454.020589 | -454.012987 | -454.012043 | -454.053203 | 28.237 | O=C1NCC=CC(=O)N1 | O=C1C=CCNC(=O)N1 | false | CC1CCCCC(C)C1 | O=C1C=CCNC(=O)N1 | 126.115 | 30.6814 | -0.618 | 2 | 2 |
81,454 | 2.96714 | 1.53883 | 1.42604 | 1.3894 | 80.86 | -0.2285 | 0.0869 | 0.3153 | 1,037.5904 | 0.184735 | -387.059143 | -387.051694 | -387.05075 | -387.090441 | 31.266 | CC1C2CC1C1CC1O2 | CC1C2CC1C1CC1O2 | true | CC1C2CC3CC3C1C2 | C1C2CC1C1CC1O2 | 124.183 | 34.039 | 1.4297 | 1 | 0 |
31,890 | 3.71729 | 1.02625 | 0.81392 | 3.2426 | 91.62 | -0.1682 | 0.0152 | 0.1834 | 1,378.867 | 0.135976 | -380.870377 | -380.861257 | -380.860313 | -380.904616 | 33.781 | CNC1=CC=C(N1)C#C | C#Cc1ccc(NC)[nH]1 | false | CCC1CCC(CC)C1 | c1cc[nH]c1 | 120.155 | 38.2744 | 1.0377 | 1 | 2 |
67,108 | 2.55686 | 2.1185 | 1.77146 | 1.2115 | 74.33 | -0.2245 | 0.0583 | 0.2828 | 874.5563 | 0.148064 | -401.818392 | -401.811425 | -401.810481 | -401.849262 | 28.75 | CC12C3OC11CCN2C31 | CC12C3OC14CCN2C34 | false | CC12C3CCC14CC2C34 | C1CC23OC4C2N1C43 | 123.155 | 31.12 | -0.0158 | 2 | 0 |
66,462 | 3.01262 | 1.72142 | 1.51781 | 1.885 | 67.18 | -0.2228 | 0.0575 | 0.2803 | 901.9509 | 0.124318 | -437.777402 | -437.770386 | -437.769442 | -437.808262 | 29.111 | OC12C3C1C1(O)C3NC21 | OC12C3NC1C1(O)C3C21 | false | CC12C3CC1C1(C)C3C21 | N1C2C3C1C1C2C31 | 125.127 | 27.5913 | -1.9378 | 3 | 3 |
36,032 | 3.90482 | 1.01135 | 0.90267 | 1.5425 | 80.49 | -0.2618 | 0.0491 | 0.311 | 1,312.1768 | 0.157115 | -385.818294 | -385.809189 | -385.808245 | -385.852383 | 34.232 | C#CCC1(CC1)C1CO1 | C#CCC1(C2CO2)CC1 | false | CCCC1(C2CC2)CC1 | C1CC1C1CO1 | 122.167 | 34.857 | 1.1887 | 1 | 0 |
81,112 | 2.57689 | 1.76231 | 1.2783 | 4.6149 | 73.3 | -0.2615 | -0.0244 | 0.2371 | 994.6775 | 0.124039 | -400.711566 | -400.704024 | -400.70308 | -400.74333 | 29.535 | CC1C2OC1(C=C2)C#N | CC1C2C=CC1(C#N)O2 | false | CCC12CCC(C1)C2C | C1=CC2CC1O2 | 121.139 | 31.521 | 0.85348 | 2 | 0 |
45,504 | 4.12027 | 1.24852 | 1.01755 | 3.6375 | 78.95 | -0.236 | 0.007 | 0.243 | 1,154.9096 | 0.150806 | -402.009155 | -402.001896 | -402.000952 | -402.040891 | 28.945 | O=C1CC2=CCCC2N1 | O=C1CC2=CCCC2N1 | true | CC1CC2CCCC2C1 | O=C1CC2=CCCC2N1 | 123.155 | 33.8647 | 0.5951 | 1 | 1 |
39,928 | 3.22447 | 1.50907 | 1.21395 | 1.9489 | 80.92 | -0.241 | 0.008 | 0.249 | 1,060.9474 | 0.160748 | -385.870718 | -385.863342 | -385.862398 | -385.902686 | 29.513 | C1OC11C=CC2CCC12 | C1=CC2(CO2)C2CCC12 | false | C1CC2C1CCC21CC1 | C1=CC2(CO2)C2CCC12 | 122.167 | 34.037 | 1.3514 | 1 | 0 |
133,666 | 2.64503 | 1.20585 | 1.01044 | 1.0211 | 57.5 | -0.2532 | 0.0711 | 0.3242 | 1,164.7969 | 0.1213 | -565.539747 | -565.530889 | -565.529945 | -565.574375 | 31.963 | NC(C1CN1)C(F)(F)F | NC(C1CN1)C(F)(F)F | true | CC(C1CC1)C(C)(C)C | C1CN1 | 140.108 | 25.8211 | -0.1522 | 2 | 2 |
55,291 | 2.53735 | 1.3985 | 1.00994 | 2.641 | 83.27 | -0.2365 | -0.0102 | 0.2263 | 1,242.4423 | 0.180997 | -387.08757 | -387.07822 | -387.077275 | -387.122539 | 34.847 | CC(=O)C1CCC11CC1 | CC(=O)C1CCC12CC2 | false | CC(C)C1CCC12CC2 | C1CC2(C1)CC2 | 124.183 | 35.072 | 1.7656 | 1 | 0 |
63,649 | 3.80864 | 0.766 | 0.72707 | 1.7083 | 87.35 | -0.2551 | 0.0864 | 0.3415 | 1,679.0265 | 0.20394 | -388.263206 | -388.253153 | -388.252209 | -388.298638 | 37.49 | CC1(C)CC1CC1CO1 | CC1(C)CC1CC1CO1 | true | CC1(C)CC1CC1CC1 | C1CC1CC1CO1 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
9,259 | 5.77545 | 0.77509 | 0.71506 | 1.3999 | 77.67 | -0.2582 | 0.0575 | 0.3157 | 1,562.7314 | 0.174095 | -348.971922 | -348.961775 | -348.960831 | -349.007323 | 36.027 | CC(CO)CCC#C | C#CCCC(C)CO | false | CCCCC(C)CC | 112.172 | 34.3168 | 1.0282 | 1 | 1 | |
18,859 | 3.40217 | 2.59473 | 2.17585 | 0.5397 | 72.27 | -0.2035 | 0.0099 | 0.2134 | 722.1042 | 0.143879 | -326.675628 | -326.669405 | -326.668461 | -326.705449 | 25.835 | CN1C2C3C=CC1C23 | CN1C2C=CC3C2C31 | false | CC1C2CCC3C1C23 | C1=CC2C3NC1C23 | 107.156 | 31.459 | 0.4848 | 1 | 0 |
93,414 | 2.87345 | 1.3172 | 0.93668 | 5.3662 | 78.69 | -0.2142 | -0.0189 | 0.1953 | 1,210.256 | 0.148957 | -439.13251 | -439.124039 | -439.123095 | -439.165364 | 33.011 | NC1=CC(=O)CCC1O | NC1=CC(=O)CCC1O | true | CC1CCC(C)C(C)C1 | O=C1C=CCCC1 | 127.143 | 32.5182 | -0.4472 | 3 | 2 |
63,550 | 3.18722 | 1.28355 | 1.06211 | 1.7191 | 83.57 | -0.2413 | 0.0266 | 0.2679 | 1,213.5095 | 0.181089 | -387.099852 | -387.090804 | -387.089859 | -387.13329 | 34.976 | CC1(C)OC11CC=CC1 | CC1(C)OC12CC=CC2 | false | CC1(C)CC12CCCC2 | C1=CCC2(C1)CO2 | 124.183 | 36.269 | 1.884 | 1 | 0 |
2,904 | 5.46285 | 2.35891 | 2.03628 | 2.6531 | 50.85 | -0.2553 | -0.0366 | 0.2187 | 634.2572 | 0.090567 | -360.526142 | -360.520058 | -360.519114 | -360.556736 | 20.794 | O=CC1CN=CO1 | O=CC1CN=CO1 | true | CCC1CCCC1 | C1=NCCO1 | 99.089 | 24.296 | -0.3876 | 3 | 0 |
105,215 | 2.1071 | 1.51939 | 1.03738 | 14.4696 | 70.41 | -0.1934 | -0.0391 | 0.1543 | 1,166.6976 | 0.147362 | -476.167185 | -476.158114 | -476.157169 | -476.201227 | 33.142 | [NH3+]C1CC1(CO)C([O-])=O | [NH3+]C1CC1(CO)C(=O)[O-] | false | CCC1(C(C)C)CC1C | C1CC1 | 131.131 | 25.8189 | -3.2708 | 3 | 2 |
34,774 | 2.17231 | 1.82996 | 1.20942 | 5.4441 | 74.73 | -0.242 | 0.0212 | 0.2632 | 1,022.5865 | 0.112429 | -379.589168 | -379.581261 | -379.580316 | -379.621756 | 29.88 | C#CC1NC2C(C#N)C12 | C#CC1NC2C(C#N)C12 | true | CCC1CC2C(CC)C12 | C1NC2CC12 | 118.139 | 32.1377 | -0.27042 | 2 | 1 |
85,050 | 2.57349 | 1.45712 | 1.10581 | 2.055 | 71.02 | -0.2556 | -0.0305 | 0.2251 | 1,137.3868 | 0.158682 | -460.197835 | -460.189004 | -460.18806 | -460.231093 | 33.877 | CC1CC(=O)C(O)C1O | CC1CC(=O)C(O)C1O | true | CC1CC(C)C(C)C1C | O=C1CCCC1 | 130.143 | 30.8016 | -0.6829 | 3 | 2 |
122,314 | 4.61576 | 0.67202 | 0.64707 | 1.5625 | 86.71 | -0.2434 | 0.0804 | 0.3238 | 1,810.1627 | 0.205607 | -388.260068 | -388.250347 | -388.249403 | -388.295411 | 36.189 | OCCCC12CC1CC2 | OCCCC12CCC1C2 | false | CCCCC12CCC1C2 | C1CC2CC12 | 126.199 | 36.0938 | 1.559 | 1 | 1 |
36,080 | 3.71075 | 1.24593 | 1.15339 | 4.6494 | 75.6 | -0.2385 | 0.0318 | 0.2704 | 1,093.5309 | 0.137561 | -380.80654 | -380.799115 | -380.798171 | -380.838986 | 28.396 | N#CCC12C3CN1CC23 | N#CCC12C3CN1CC32 | false | CCCC12C3CC1C2C3 | C1C2C3CN1C23 | 120.155 | 31.514 | 0.21408 | 2 | 0 |
39,073 | 2.37953 | 2.17918 | 1.57671 | 2.1776 | 76.19 | -0.2346 | 0.0033 | 0.2379 | 906.3307 | 0.151464 | -401.964728 | -401.957997 | -401.957053 | -401.995582 | 27.573 | C1C2CN=COC1C=C2 | C1=CC2CC1CN=CO2 | false | C1CCC2CCC(C1)C2 | C1=CC2CC1CN=CO2 | 123.155 | 35.479 | 0.9896 | 2 | 0 |
44,591 | 3.42644 | 1.72397 | 1.40873 | 1.9336 | 74.48 | -0.2477 | -0.0444 | 0.2033 | 912.1648 | 0.12615 | -400.699331 | -400.69286 | -400.691916 | -400.730098 | 26.252 | O=C1CC2C3N2CC=C13 | O=C1CC2C3C1=CCN23 | false | CC1CC2C3CCC1C32 | O=C1CC2C3C1=CCN23 | 121.139 | 31.989 | -0.048 | 2 | 0 |
95,020 | 3.20378 | 1.52848 | 1.36153 | 1.594 | 76.87 | -0.2312 | 0.0772 | 0.3084 | 1,026.9606 | 0.172989 | -403.104487 | -403.096976 | -403.096031 | -403.136208 | 30.278 | CC1OCC2C1C1CN21 | CC1OCC2C1C1CN21 | true | CC1CCC2C3CC3C12 | C1OCC2C1C1CN21 | 125.171 | 33.186 | 0.0877 | 2 | 0 |
55,559 | 5.21139 | 0.76366 | 0.67244 | 4.8741 | 77.53 | -0.2495 | -0.0163 | 0.2333 | 1,621.7988 | 0.133328 | -418.014374 | -418.004321 | -418.003377 | -418.051794 | 35.135 | CC(=N)NC(=O)CC#C | C#CCC(=O)NC(C)=N | false | CCCC(C)CC(C)C | 124.143 | 34.9934 | 0.12307 | 2 | 2 | |
124,027 | 4.62598 | 1.32468 | 1.11462 | 4.5556 | 69.11 | -0.2608 | -0.0047 | 0.2561 | 1,028.8037 | 0.102528 | -432.792334 | -432.785716 | -432.784772 | -432.823613 | 24.982 | C1OC11CN2N=NC=C12 | c1nnn2c1C1(CO1)C2 | false | C1CC2CC3(CC3)C2C1 | c1nnn2c1C1(CO1)C2 | 123.115 | 27.652 | -0.4828 | 4 | 0 |
6,180 | 3.84856 | 1.59768 | 1.49402 | 4.3614 | 70.78 | -0.2402 | -0.0254 | 0.2149 | 922.1938 | 0.141995 | -363.920944 | -363.912984 | -363.91204 | -363.953178 | 30.213 | CC1(C)NC(=O)C=C1 | CC1(C)C=CC(=O)N1 | false | CC1CCC(C)(C)C1 | O=C1C=CCN1 | 111.144 | 31.3617 | 0.451 | 1 | 1 |
2,190 | 3.82889 | 2.61094 | 1.79849 | 1.6311 | 58.28 | -0.2475 | 0.0213 | 0.2688 | 723.7905 | 0.125617 | -341.831947 | -341.824619 | -341.823675 | -341.863249 | 26.422 | CC1OC(=N)C1N | CC1OC(=N)C1N | true | CC1CC(C)C1C | N=C1CCO1 | 100.121 | 26.2491 | -0.29033 | 3 | 2 |
36,326 | 4.20366 | 0.82967 | 0.76312 | 4.1491 | 80.17 | -0.2428 | 0.016 | 0.2588 | 1,468.813 | 0.134961 | -380.816339 | -380.807444 | -380.806499 | -380.850723 | 32.143 | C#CC1CN(CC#N)C1 | C#CC1CN(CC#N)C1 | true | CCCC1CC(CC)C1 | C1CNC1 | 120.155 | 34.376 | 0.07498 | 2 | 0 |
31,721 | 5.439 | 0.79786 | 0.73354 | 2.843 | 80.54 | -0.1858 | 0.0469 | 0.2327 | 1,561.5204 | 0.160288 | -419.224691 | -419.215193 | -419.214249 | -419.259904 | 34.412 | CNC1=CC(CO)=CN1 | CNc1cc(CO)c[nH]1 | false | CCC1CCC(CC)C1 | c1cc[nH]c1 | 126.159 | 36.2622 | 0.5487 | 2 | 3 |
94,779 | 3.56351 | 1.21608 | 1.03877 | 1.6268 | 73.26 | -0.2586 | -0.0376 | 0.221 | 1,151.3309 | 0.148364 | -439.080798 | -439.072728 | -439.071783 | -439.113753 | 30.909 | OC1CCC2(NC12)C=O | O=CC12CCC(O)C1N2 | false | CCC12CCC(C)C1C2 | C1CC2NC2C1 | 127.143 | 30.9595 | -0.9494 | 3 | 2 |
132,991 | 2.46391 | 1.81716 | 1.05266 | 1.7996 | 72.39 | -0.2173 | -0.037 | 0.1802 | 1,053.8198 | 0.114308 | -458.129785 | -458.122235 | -458.121291 | -458.161851 | 28.376 | CN1C=NC=C(F)C1=N | Cn1cncc(F)c1=N | false | CC1CCCC(C)C1C | N=c1ccnc[nH]1 | 127.122 | 29.0207 | 0.03867 | 3 | 1 |
96,199 | 2.02419 | 1.49863 | 0.92454 | 1.4774 | 88.22 | -0.2304 | 0.0172 | 0.2476 | 1,344.5135 | 0.206104 | -388.301986 | -388.292554 | -388.29161 | -388.336018 | 36.189 | CC1COCC=C(C)C1 | CC1=CCOCC(C)C1 | false | CC1CCCCC(C)C1 | C1=CCOCCC1 | 126.199 | 38.357 | 1.9891 | 1 | 0 |
103,313 | 3.09008 | 1.27641 | 1.10258 | 3.1631 | 82.73 | -0.237 | 0.0151 | 0.2521 | 1,191.2173 | 0.181678 | -387.060565 | -387.051599 | -387.050655 | -387.094064 | 34.71 | CCC1(C)C2CC1C2=O | CCC1(C)C2CC1C2=O | true | CCC1(C)C2CC1C2C | O=C1C2CC1C2 | 124.183 | 35.002 | 1.6215 | 1 | 0 |
72,415 | 2.70137 | 1.55884 | 1.30035 | 3.0377 | 81.28 | -0.2301 | -0.0073 | 0.2229 | 1,072.3895 | 0.184458 | -387.143822 | -387.135958 | -387.135013 | -387.175738 | 32.158 | CC12CCC(C1)C(=O)C2 | CC12CCC(C1)C(=O)C2 | true | CC1CC2(C)CCC1C2 | O=C1CC2CCC1C2 | 124.183 | 35.072 | 1.7656 | 1 | 0 |
118,118 | 3.1599 | 0.75189 | 0.67708 | 1.2961 | 93.74 | -0.2191 | 0.0828 | 0.3019 | 1,826.8078 | 0.238723 | -369.591204 | -369.579923 | -369.578979 | -369.628065 | 41.194 | CCCC(C)C1CN1C | CCCC(C)C1CN1C | true | CCCC(C)C1CC1C | C1CN1 | 127.231 | 40.49 | 1.7366 | 1 | 0 |
32,398 | 6.4757 | 0.86662 | 0.76799 | 2.099 | 80.4 | -0.2122 | -0.0125 | 0.1997 | 1,402.4757 | 0.112489 | -416.807941 | -416.799332 | -416.798388 | -416.841818 | 31.187 | OCC1=CNC(=N1)C#C | C#Cc1nc(CO)c[nH]1 | false | CCC1CCC(CC)C1 | c1c[nH]cn1 | 122.127 | 32.4455 | -0.1167 | 2 | 2 |
2,947 | 4.92537 | 1.92998 | 1.65775 | 0.9944 | 67.35 | -0.2442 | 0.0835 | 0.3277 | 835.5516 | 0.172772 | -310.927319 | -310.919791 | -310.918846 | -310.959816 | 27.409 | COC1CCCC1 | COC1CCCC1 | true | CCC1CCCC1 | C1CCCC1 | 100.161 | 29.265 | 1.5754 | 1 | 0 |
61,290 | 4.05868 | 0.77891 | 0.76167 | 4.7996 | 74.91 | -0.2498 | 0.0085 | 0.2583 | 1,514.8841 | 0.145269 | -439.068628 | -439.058883 | -439.057939 | -439.103942 | 34.943 | C[NH+](CC#C)CC([O-])=O | C#CC[NH+](C)CC(=O)[O-] | false | CCCC(C)CC(C)C | 127.143 | 30.4607 | -3.1158 | 2 | 1 | |
109,720 | 1.93711 | 1.18536 | 0.88077 | 2.248 | 85.04 | -0.2198 | 0.0334 | 0.2533 | 1,422.8469 | 0.16843 | -403.084599 | -403.073863 | -403.072919 | -403.121909 | 37.263 | CC#CC1C(CO)N1C | CC#CC1C(CO)N1C | true | CCCC1C(C)C1CC | C1CN1 | 125.171 | 35.8748 | -0.3154 | 2 | 1 |
87,839 | 2.75026 | 1.40917 | 1.20177 | 2.036 | 83.78 | -0.2205 | 0.0812 | 0.3017 | 1,153.1972 | 0.181924 | -383.195929 | -383.187033 | -383.186089 | -383.228995 | 34.568 | CN1CC11CC2NC12C | CN1CC12CC1NC12C | false | CC1CC12CC1CC12C | C1NC12CC1NC12 | 124.187 | 35.3067 | -0.1952 | 2 | 1 |
112,908 | 2.52266 | 1.17495 | 1.02576 | 2.432 | 81.09 | -0.2468 | 0.0616 | 0.3084 | 1,315.0881 | 0.206618 | -425.445494 | -425.436053 | -425.435108 | -425.479679 | 36.756 | CCC1CC(O)CC1O | CCC1CC(O)CC1O | true | CCC1CC(C)CC1C | C1CCCC1 | 130.187 | 35.0286 | 0.5282 | 2 | 2 |
108,226 | 2.11743 | 1.44866 | 1.12909 | 1.2126 | 86.49 | -0.2292 | 0.0604 | 0.2895 | 1,245.7392 | 0.204156 | -388.270265 | -388.260162 | -388.259218 | -388.304851 | 38.207 | CCC12CCC1(C)C2O | CCC12CCC1(C)C2O | true | CCC12CCC1(C)C2C | C1CC2CC12 | 126.199 | 36.0718 | 1.5574 | 1 | 1 |
51,018 | 2.67519 | 0.98942 | 0.80064 | 2.6387 | 69.44 | -0.2575 | -0.0448 | 0.2127 | 1,396.8964 | 0.131639 | -458.952987 | -458.943382 | -458.942438 | -458.989541 | 32.706 | O=CCC1(CC=O)CO1 | O=CCC1(CC=O)CO1 | true | CCCC1(CCC)CC1 | C1CO1 | 128.127 | 30.045 | -0.0666 | 3 | 0 |
29,564 | 2.35939 | 1.87773 | 1.04893 | 5.6916 | 77.47 | -0.1799 | -0.0476 | 0.1323 | 1,060.4565 | 0.114142 | -453.966985 | -453.959149 | -453.958205 | -453.998927 | 30.554 | NC1=COC=C([O-])C1=[NH2+] | Nc1cocc([O-])c1=[NH2+] | false | CC1CCCC(C)C1C | [NH2+]=c1ccocc1 | 126.115 | 27.6268 | -2.4048 | 3 | 2 |
36,880 | 4.73612 | 0.83256 | 0.79868 | 2.0072 | 82.93 | -0.2323 | 0.086 | 0.3183 | 1,504.4659 | 0.182956 | -387.000199 | -386.992022 | -386.991077 | -387.033888 | 31.855 | C(C1CC1)C1C2CC1O2 | C1CC1CC1C2CC1O2 | false | C1CC1CC1C2CC1C2 | C1CC1CC1C2CC1O2 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
107,602 | 2.72764 | 1.59911 | 1.16091 | 4.4605 | 67.92 | -0.266 | 0.0005 | 0.2665 | 1,051.7153 | 0.13737 | -458.993266 | -458.985493 | -458.984549 | -459.025607 | 29.607 | OCC12CC1COC2=O | O=C1OCC2CC12CO | false | CCC12CC1CCC2C | O=C1OCC2CC12 | 128.127 | 28.5848 | -0.4582 | 3 | 1 |
93,443 | 3.00799 | 1.39888 | 0.98803 | 3.195 | 72.24 | -0.2547 | -0.0106 | 0.2441 | 1,161.6628 | 0.13774 | -455.210996 | -455.202805 | -455.201861 | -455.243986 | 30.647 | CC1COC(=N)NC1=O | CC1COC(=N)NC1=O | true | CC1CCC(C)C(C)C1 | N=C1NC(=O)CCO1 | 128.131 | 30.9854 | -0.29633 | 3 | 2 |
71,655 | 3.15143 | 1.90424 | 1.89023 | 0.6329 | 72.27 | -0.2364 | 0.0813 | 0.3177 | 846.866 | 0.150351 | -401.917174 | -401.910916 | -401.909972 | -401.947335 | 26.96 | CC12CC3C(O1)C1C2N31 | CC12CC3C(O1)C1C2N31 | true | CC12CC3C(C1)C1C3C12 | C1C2OC3C1N1C2C31 | 123.155 | 31.098 | -0.0174 | 2 | 0 |
92,516 | 2.41422 | 1.6662 | 1.32788 | 3.0604 | 74.68 | -0.2101 | -0.0209 | 0.1892 | 1,042.0935 | 0.160914 | -419.194684 | -419.186407 | -419.185463 | -419.228082 | 31.513 | CC1NC2CNC2C1=O | CC1NC2CNC2C1=O | true | CC1CC2CCC2C1C | O=C1CNC2CNC12 | 126.159 | 33.1834 | -1.1124 | 3 | 2 |
41,141 | 3.3035 | 1.7549 | 1.35841 | 1.2241 | 73.09 | -0.2329 | -0.0026 | 0.2304 | 946.9426 | 0.137572 | -421.790382 | -421.783709 | -421.782765 | -421.82134 | 26.987 | C1OC23C=CCC2OC13 | C1=CC23OCC2OC3C1 | false | C1CC2CC3CCC23C1 | C1=CC23OCC2OC3C1 | 124.139 | 31.101 | 0.4827 | 2 | 0 |
33,385 | 3.43467 | 0.77025 | 0.65083 | 4.2739 | 82.11 | -0.2693 | -0.0517 | 0.2176 | 1,639.9247 | 0.123013 | -400.701829 | -400.692841 | -400.691896 | -400.737127 | 31.613 | N#CC#CCOC1CC1 | N#CC#CCOC1CC1 | true | CCCCCCC1CC1 | C1CC1 | 121.139 | 32.363 | 0.69238 | 2 | 0 |
18,577 | 3.31981 | 2.14509 | 1.74695 | 1.8328 | 71.34 | -0.237 | 0.0128 | 0.2498 | 828.4805 | 0.155477 | -347.802399 | -347.795498 | -347.794554 | -347.833399 | 27.154 | CC1OC2C=CCC12 | CC1OC2C=CCC12 | true | CC1CC2CCCC12 | C1=CC2OCC2C1 | 110.156 | 31.582 | 1.3498 | 1 | 0 |
127,519 | 3.18495 | 1.44881 | 1.00202 | 2.8053 | 72.3 | -0.2188 | -0.0587 | 0.1601 | 1,108.6773 | 0.113541 | -453.991695 | -453.983793 | -453.982849 | -454.024444 | 29.332 | CN1N=C(O)C=CC1=O | Cn1nc(O)ccc1=O | false | CC1CCC(C)C(C)C1 | O=c1cccn[nH]1 | 126.115 | 31.1428 | -0.5141 | 4 | 1 |
29,833 | 3.87843 | 1.05793 | 0.83994 | 3.3337 | 91.7 | -0.1948 | 0.0212 | 0.216 | 1,363.5685 | 0.146614 | -364.82819 | -364.81882 | -364.817876 | -364.862473 | 34.352 | CN1C=C(C=C1C)C#C | C#Cc1cc(C)n(C)c1 | false | CCC1CC(C)C(C)C1 | c1cc[nH]c1 | 119.167 | 38.085 | 1.31482 | 1 | 0 |
118,138 | 2.7088 | 0.96695 | 0.78383 | 1.8067 | 80.02 | -0.224 | 0.0673 | 0.2913 | 1,537.0386 | 0.191352 | -441.429784 | -441.418939 | -441.417995 | -441.46646 | 38.25 | COCC(O)C1CN1C | COCC(O)C1CN1C | true | CCCC(C)C1CC1C | C1CN1 | 131.175 | 34.3008 | -0.6923 | 3 | 1 |
43,279 | 3.25541 | 1.72356 | 1.36206 | 4.2212 | 75.22 | -0.2333 | -0.0658 | 0.1675 | 933.7821 | 0.126095 | -400.65328 | -400.646854 | -400.64591 | -400.683928 | 26.373 | O=C1C=CC23CN(C2)C13 | O=C1C=CC23CN(C2)C13 | true | CC1CCC23CC(C2)C13 | O=C1C=CC23CN(C2)C13 | 121.139 | 31.941 | -0.1905 | 2 | 0 |
128,605 | 2.6954 | 1.54793 | 0.98947 | 4.5398 | 79.54 | -0.1934 | -0.023 | 0.1705 | 1,143.3824 | 0.126258 | -434.055475 | -434.047522 | -434.046578 | -434.088006 | 29.936 | COC1=CNN=CC1=N | COc1c[nH]ncc1=N | false | CCC1CCCCC1C | N=c1cc[nH]nc1 | 125.131 | 30.9944 | -0.10223 | 3 | 2 |
74,431 | 2.74186 | 1.51382 | 1.14063 | 1.5502 | 81.18 | -0.225 | 0.0261 | 0.2511 | 1,146.71 | 0.170934 | -403.166414 | -403.157724 | -403.15678 | -403.199351 | 33.416 | CC1=NC2(C)CC2CO1 | CC1=NC2(C)CC2CO1 | true | CC1CCC2CC2(C)C1 | C1=NC2CC2CO1 | 125.171 | 35.573 | 1.2136 | 2 | 0 |
7,047 | 3.08647 | 0.94689 | 0.75448 | 2.1773 | 78.33 | -0.2445 | 0.0199 | 0.2644 | 1,516.462 | 0.126764 | -346.546138 | -346.535816 | -346.534872 | -346.584043 | 33.6 | CC#CC(O)C#CC | CC#CC(O)C#CC | true | CCCC(C)CCC | 108.14 | 32.9068 | 0.3939 | 1 | 1 | |
75,527 | 2.21739 | 1.67675 | 1.00308 | 4.2604 | 76.24 | -0.22 | 0.0106 | 0.2306 | 1,174.01 | 0.149303 | -439.141723 | -439.13341 | -439.132466 | -439.174775 | 31.349 | CC1=CCCOC(=O)N1 | CC1=CCCOC(=O)N1 | true | CC1CCCCC(C)C1 | O=C1NC=CCCO1 | 127.143 | 32.8577 | 1.0201 | 2 | 1 |
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