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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
41,711 | 3.84999 | 1.43473 | 1.23448 | 1.4917 | 80.13 | -0.2235 | 0.0153 | 0.2388 | 1,045.5554 | 0.162328 | -385.891696 | -385.884801 | -385.883857 | -385.922664 | 28.408 | C1OCC23C=CCC2C13 | C1=CC23COCC2C3C1 | false | C1CC2C3CCCC23C1 | C1=CC23COCC2C3C1 | 122.167 | 33.989 | 1.2089 | 1 | 0 |
18,691 | 3.14409 | 2.36135 | 1.51101 | 4.5516 | 64.27 | -0.2561 | 0.0073 | 0.2634 | 828.9647 | 0.132801 | -383.769708 | -383.763078 | -383.762133 | -383.800711 | 25.504 | O=C1OCCC2CC12 | O=C1OCCC2CC12 | true | CC1CCCC2CC12 | O=C1OCCC2CC12 | 112.128 | 27.173 | 0.5694 | 2 | 0 |
62,004 | 3.99306 | 0.74577 | 0.64479 | 4.9569 | 67.55 | -0.2608 | 0.0007 | 0.2615 | 1,625.4156 | 0.12359 | -471.246956 | -471.237065 | -471.236121 | -471.283332 | 34.575 | NC(=O)NCC(O)C#N | N#CC(O)CNC(N)=O | false | CCC(C)CCC(C)C | 129.119 | 29.2059 | -1.46082 | 3 | 3 | |
85,003 | 2.1741 | 1.60782 | 0.99313 | 4.2304 | 83.59 | -0.2356 | -0.0124 | 0.2232 | 1,233.1848 | 0.169681 | -403.223438 | -403.213371 | -403.212426 | -403.258943 | 36.029 | CC1NC(=O)C(C)=C1C | CC1=C(C)C(C)NC1=O | false | CC1CC(C)C(C)C1C | O=C1C=CCN1 | 125.171 | 35.9787 | 0.8411 | 1 | 1 |
127,705 | 3.2922 | 1.50845 | 1.04127 | 5.568 | 71.86 | -0.232 | -0.0566 | 0.1754 | 1,072.0627 | 0.10136 | -466.164753 | -466.156658 | -466.155714 | -466.197504 | 29.362 | CN1N=NC(=O)C(N)=N1 | Cn1nnc(=O)c(N)n1 | false | CC1CCC(C)C(C)C1 | O=c1cn[nH]nn1 | 127.107 | 29.4804 | -1.8475 | 6 | 1 |
35,879 | 2.21868 | 1.57366 | 1.1056 | 4.7843 | 77.43 | -0.2475 | 0.019 | 0.2665 | 1,120.5464 | 0.136754 | -380.845768 | -380.836984 | -380.83604 | -380.880777 | 31.823 | C#CC1CCNC1C#N | C#CC1CCNC1C#N | true | CCC1CCCC1CC | C1CCNC1 | 120.155 | 34.3437 | 0.12128 | 2 | 1 |
129,333 | 5.72602 | 0.98077 | 0.83735 | 4.1153 | 74.57 | -0.2584 | -0.0896 | 0.1687 | 1,260.8995 | 0.090053 | -445.059178 | -445.051763 | -445.050819 | -445.091677 | 26.46 | N=CNC1=CN=NN=N1 | N=CNc1cnnnn1 | false | CCCC1CCCCC1 | c1cnnnn1 | 124.107 | 30.0284 | -0.71443 | 5 | 2 |
112,513 | 3.60645 | 0.94277 | 0.8501 | 3.6422 | 80.3 | -0.277 | 0.0211 | 0.2981 | 1,415.5236 | 0.170398 | -403.158602 | -403.149027 | -403.148083 | -403.193308 | 35.103 | CCC1CC(C#N)C1O | CCC1CC(C#N)C1O | true | CCC1CC(CC)C1C | C1CCC1 | 125.171 | 33.5078 | 0.91698 | 2 | 1 |
23,718 | 5.87275 | 1.4784 | 1.18108 | 2.216 | 55.08 | -0.2567 | -0.0437 | 0.213 | 868.277 | 0.072602 | -446.709135 | -446.703401 | -446.702457 | -446.739158 | 21.795 | FC1=CN=C(F)C=C1 | Fc1ccc(F)nc1 | false | CC1CCC(C)CC1 | c1ccncc1 | 115.082 | 24.153 | 1.3598 | 1 | 0 |
132,106 | 3.06752 | 1.4284 | 0.97537 | 3.4589 | 74 | -0.19 | -0.0374 | 0.1526 | 1,102.124 | 0.10079 | -477.998851 | -477.99116 | -477.990216 | -478.030922 | 29.637 | NC1=C(F)C=CC(=N)O1 | N=c1ccc(F)c(N)o1 | false | CC1CCC(C)C(C)C1 | N=c1cccco1 | 128.106 | 28.9331 | 0.48037 | 3 | 2 |
22,598 | 2.91239 | 1.22503 | 1.03239 | 1.7013 | 77.49 | -0.2415 | 0.0147 | 0.2562 | 1,217.1711 | 0.144656 | -438.970288 | -438.961178 | -438.960234 | -439.003737 | 34.207 | CC1C2OC1(C)C2=NO | CC1C2OC1(C)C2=NO | true | CCC1C2CC1(C)C2C | N=C1C2CC1O2 | 127.143 | 31.6635 | 0.6238 | 3 | 1 |
52,478 | 5.46168 | 0.52068 | 0.49391 | 3.0856 | 91.58 | -0.2402 | -0.0509 | 0.1893 | 2,163.6867 | 0.108772 | -420.585022 | -420.574862 | -420.573918 | -420.62381 | 33.762 | CC#CC#CC(O)C=O | CC#CC#CC(O)C=O | true | CCCCCC(C)CC | 122.123 | 33.2968 | -0.4271 | 2 | 1 | |
107,436 | 3.05756 | 1.43663 | 1.21548 | 1.9702 | 77.91 | -0.2219 | 0.0792 | 0.301 | 1,101.5411 | 0.171701 | -403.093541 | -403.085522 | -403.084578 | -403.125852 | 31.723 | COC12CC1CN1CC21 | COC12CC1CN1CC12 | false | CCC12CC1CC1CC12 | C1C2CN3CC3C12 | 125.171 | 33.208 | 0.0893 | 2 | 0 |
124,435 | 3.32066 | 1.21628 | 1.10278 | 3.8731 | 67.22 | -0.3044 | -0.0463 | 0.2581 | 1,105.4794 | 0.102109 | -429.038494 | -429.03062 | -429.029676 | -429.072375 | 27.271 | CC(C#N)N1N=CN=N1 | CC(C#N)n1ncnn1 | false | CCC(C)C1CCCC1 | c1nn[nH]n1 | 123.119 | 28.141 | -0.24232 | 5 | 0 |
10,930 | 5.65789 | 1.37798 | 1.27232 | 4.1378 | 69.47 | -0.2707 | 0.0233 | 0.294 | 968.7758 | 0.131276 | -342.764896 | -342.757477 | -342.756532 | -342.796516 | 27.752 | CC12CC(C#N)C1N2 | CC12CC(C#N)C1N2 | true | CCC1CC2(C)CC12 | C1CC2NC12 | 108.144 | 29.0487 | 0.26038 | 2 | 1 |
23,874 | 3.06645 | 1.76273 | 1.42296 | 2.0789 | 40.76 | -0.3327 | -0.0105 | 0.3222 | 817.7646 | 0.055896 | -544.965185 | -544.957689 | -544.956745 | -544.99759 | 25.742 | OC(C#N)C(F)(F)F | N#CC(O)C(F)(F)F | false | CCC(C)C(C)(C)C | 125.049 | 17.6748 | 0.43318 | 2 | 1 | |
26,671 | 2.3301 | 1.54277 | 0.9398 | 1.5951 | 77.03 | -0.1563 | 0.0643 | 0.2206 | 1,223.6625 | 0.147875 | -435.291222 | -435.281182 | -435.280238 | -435.32555 | 36.686 | CC1=C(N)C(N)=C(O)N1 | Cc1[nH]c(O)c(N)c1N | false | CC1CC(C)C(C)C1C | c1cc[nH]c1 | 127.147 | 36.0193 | 0.19312 | 3 | 4 |
43,531 | 2.64402 | 1.46141 | 1.06174 | 2.4263 | 69.39 | -0.267 | -0.0088 | 0.2582 | 1,084.3976 | 0.100585 | -432.834332 | -432.826373 | -432.825429 | -432.867111 | 29.078 | N=C1NC(C#N)C11CO1 | N#CC1NC(=N)C12CO2 | false | CCC1CC(C)C12CC2 | N=C1NCC12CO2 | 123.115 | 28.9464 | -0.77195 | 3 | 2 |
65,798 | 2.20924 | 1.65229 | 1.42415 | 4.7986 | 68.02 | -0.2716 | -0.0801 | 0.1915 | 972.3326 | 0.100641 | -436.722749 | -436.714844 | -436.7139 | -436.755484 | 29.109 | OC1(CC=CC1=O)C#N | N#CC1(O)CC=CC1=O | false | CCC1(C)CCCC1C | O=C1C=CCC1 | 123.111 | 29.3268 | -0.22992 | 3 | 1 |
81,100 | 2.13906 | 1.63832 | 1.22851 | 4.3173 | 63.19 | -0.2533 | -0.0406 | 0.2127 | 1,034.4338 | 0.109981 | -494.821433 | -494.813184 | -494.81224 | -494.854454 | 30.49 | OC1C2OC1(C=O)C2O | O=CC12OC(C1O)C2O | false | CCC12CC(C1C)C2C | C1C2CC1O2 | 130.099 | 25.6816 | -1.9417 | 4 | 2 |
118,954 | 2.97206 | 0.89654 | 0.85696 | 2.3234 | 81.46 | -0.2428 | 0.0759 | 0.3187 | 1,504.3517 | 0.203746 | -425.412054 | -425.401458 | -425.400514 | -425.447969 | 38.727 | CC1COC1(C)CCO | CC1COC1(C)CCO | true | CCCC1(C)CCC1C | C1COC1 | 130.187 | 35.2238 | 0.7938 | 2 | 1 |
80,259 | 2.28038 | 2.03398 | 1.56518 | 4.9118 | 68.31 | -0.2298 | -0.0135 | 0.2163 | 901.5145 | 0.126476 | -437.907869 | -437.900837 | -437.899893 | -437.93896 | 28.489 | OC1C2NC(=O)C1C=C2 | O=C1NC2C=CC1C2O | false | CC1CC2CCC1C2C | O=C1NC2C=CC1C2 | 125.127 | 30.5675 | -0.9683 | 2 | 2 |
58,199 | 2.14286 | 1.11378 | 1.0221 | 3.0082 | 82.15 | -0.2803 | 0.0295 | 0.3098 | 1,365.5258 | 0.191758 | -404.377 | -404.366042 | -404.365098 | -404.412998 | 39.862 | CC(C)C(O)C(C)C#N | CC(C)C(O)C(C)C#N | true | CCC(C)C(C)C(C)C | 127.187 | 35.6218 | 1.16298 | 2 | 1 | |
17,303 | 3.2027 | 2.51699 | 1.91266 | 3.7994 | 59.98 | -0.2356 | 0.0511 | 0.2867 | 730.4868 | 0.119094 | -399.703373 | -399.696974 | -399.69603 | -399.733476 | 25.712 | OC12COC1C1NC21 | OC12COC1C1NC12 | false | CC12CCC1C1CC12 | C1OC2C1C1NC12 | 113.116 | 25.4015 | -1.5297 | 3 | 2 |
25,723 | 2.72523 | 1.60793 | 1.01762 | 2.953 | 72.63 | -0.2277 | -0.0492 | 0.1785 | 1,100.5664 | 0.112218 | -457.826149 | -457.818094 | -457.81715 | -457.859824 | 29.163 | CC(=O)C1=C(O)C=CO1 | CC(=O)c1occc1O | false | CC(C)C1CCCC1C | c1ccoc1 | 126.111 | 30.3773 | 1.1878 | 3 | 1 |
97,293 | 2.1911 | 1.30987 | 1.02715 | 4.2162 | 81.55 | -0.2448 | 0.0016 | 0.2464 | 1,255.2377 | 0.145871 | -398.112924 | -398.103304 | -398.10236 | -398.147563 | 33.986 | CN=CN1C(C)C1C#N | CN=CN1C(C)C1C#N | true | CCCC1C(C)C1CC | C1CN1 | 123.159 | 35.118 | 0.24078 | 2 | 0 |
81,947 | 2.38036 | 1.77642 | 1.192 | 4.3231 | 70.83 | -0.2346 | -0.0208 | 0.2139 | 1,054.4836 | 0.147646 | -439.086186 | -439.077656 | -439.076712 | -439.119594 | 32.073 | CC1C2NC2C(O)C1=O | CC1C(=O)C(O)C2NC12 | false | CC1C(C)C2CC2C1C | O=C1CC2NC2C1 | 127.143 | 30.8895 | -1.0935 | 3 | 2 |
7,377 | 2.67667 | 1.61887 | 1.42893 | 4.4349 | 59.93 | -0.2504 | 0.015 | 0.2654 | 964.5987 | 0.142583 | -438.161526 | -438.153044 | -438.152099 | -438.195028 | 30.431 | C[NH2+]CC(O)C([O-])=O | C[NH2+]CC(O)C(=O)[O-] | false | CCCC(C)C(C)C | 119.12 | 23.7302 | -3.7096 | 3 | 2 | |
6,161 | 3.38263 | 1.40353 | 1.28028 | 2.6287 | 77.08 | -0.239 | -0.0098 | 0.2292 | 1,082.5603 | 0.174542 | -349.029619 | -349.020316 | -349.019372 | -349.063213 | 34.365 | CC(=O)C1CC1(C)C | CC(=O)C1CC1(C)C | true | CC(C)C1CC1(C)C | C1CC1 | 112.172 | 32.569 | 1.6215 | 1 | 0 |
11,281 | 5.26947 | 1.24131 | 1.07488 | 0.8997 | 74.12 | -0.2514 | 0.0516 | 0.303 | 1,112.7093 | 0.153535 | -347.78253 | -347.774333 | -347.773389 | -347.815898 | 30.504 | CC1CC(CO1)C#C | C#CC1COC(C)C1 | false | CCC1CCC(C)C1 | C1CCOC1 | 110.156 | 32.354 | 1.0446 | 1 | 0 |
46,354 | 3.33088 | 1.12343 | 0.88445 | 0.9781 | 76.19 | -0.2367 | -0.024 | 0.2127 | 1,310.1487 | 0.158591 | -423.013467 | -423.004776 | -423.003832 | -423.048472 | 31.198 | O=C1CCC1C1CCO1 | O=C1CCC1C1CCO1 | true | CC1CCC1C1CCC1 | O=C1CCC1C1CCO1 | 126.155 | 32.088 | 0.7544 | 2 | 0 |
123,421 | 4.97684 | 0.92704 | 0.84146 | 6.2668 | 76.45 | -0.246 | 0.0196 | 0.2656 | 1,367.8438 | 0.149891 | -398.127136 | -398.119178 | -398.118234 | -398.161372 | 29.16 | C(C1CC1)N1C=NN=C1 | c1nncn1CC1CC1 | false | C1CCC(CC2CC2)C1 | c1nncn1CC1CC1 | 123.159 | 32.746 | 0.6881 | 3 | 0 |
125,308 | 3.17589 | 1.59253 | 1.07474 | 3.4796 | 77.8 | -0.2242 | -0.0192 | 0.205 | 1,073.7205 | 0.125855 | -400.758092 | -400.75097 | -400.750026 | -400.789509 | 27.79 | CC1=CCC2=NOC=C12 | CC1=CCc2nocc21 | false | CC1CCC2CCCC12 | C1=Cc2conc2C1 | 121.139 | 33.858 | 1.634 | 2 | 0 |
27,039 | 2.37832 | 1.4913 | 0.92184 | 7.1364 | 70.52 | -0.2383 | -0.0608 | 0.1775 | 1,177.1479 | 0.100412 | -473.897794 | -473.889686 | -473.888741 | -473.930756 | 29.021 | CC1=C(OC(=O)N1)C=O | Cc1[nH]c(=O)oc1C=O | false | CCC1CC(C)CC1C | O=c1[nH]cco1 | 127.099 | 29.4532 | 0.08882 | 3 | 1 |
114,267 | 4.65849 | 1.07639 | 1.04243 | 2.4236 | 82.17 | -0.2065 | 0.0645 | 0.2711 | 1,243.3745 | 0.169635 | -402.99377 | -402.985738 | -402.984794 | -403.026293 | 31.8 | CCN1CC23CC(O2)C13 | CCN1CC23CC(O2)C13 | true | CCC1CC23CC(C2)C13 | C1NC2C3CC12O3 | 125.171 | 33.256 | 0.2318 | 2 | 0 |
68,465 | 2.44799 | 2.02145 | 1.34853 | 3.1671 | 72.77 | -0.2582 | 0.024 | 0.2823 | 965.9251 | 0.149839 | -439.096818 | -439.089508 | -439.088564 | -439.12823 | 29.826 | OC12CC(C1)COC2=N | N=C1OCC2CC1(O)C2 | false | CC1CCC2CC1(C)C2 | N=C1OCC2CC1C2 | 127.143 | 31.3525 | 0.13497 | 3 | 2 |
115,771 | 2.60172 | 1.01946 | 0.78874 | 3.0033 | 78.32 | -0.2548 | 0.0165 | 0.2713 | 1,481.3576 | 0.169464 | -440.263563 | -440.253764 | -440.25282 | -440.300191 | 34.131 | CCC1OCC1OC=N | CCC1OCC1OC=N | true | CCCC1CCC1CC | C1COC1 | 129.159 | 33.6877 | 0.78747 | 3 | 1 |
84,797 | 2.72057 | 1.50576 | 1.10751 | 5.3831 | 68.42 | -0.2377 | 0.0011 | 0.2388 | 1,082.6806 | 0.137564 | -455.198685 | -455.190514 | -455.18957 | -455.231921 | 30.421 | CC1[NH+]=CNC1C([O-])=O | CC1[NH+]=CNC1C(=O)[O-] | false | CC(C)C1CCCC1C | C1=[NH+]CCN1 | 128.131 | 28.4194 | -3.7945 | 3 | 2 |
85,544 | 2.46894 | 1.68554 | 1.08695 | 4.4386 | 73.01 | -0.225 | 0.013 | 0.238 | 1,105.7202 | 0.147961 | -439.08984 | -439.081838 | -439.080894 | -439.122409 | 30.569 | CN1CC(=O)OC2CC12 | CN1CC(=O)OC2CC21 | false | CC1CC(C)C2CC2C1 | O=C1CNC2CC2O1 | 127.143 | 30.915 | -0.3841 | 3 | 0 |
95,575 | 2.55475 | 1.60943 | 1.05079 | 1.0219 | 66.12 | -0.2525 | -0.0387 | 0.2138 | 1,081.3488 | 0.124549 | -475.035243 | -475.027159 | -475.026215 | -475.068945 | 29.589 | OC1COC=NCC1=O | O=C1CN=COCC1O | false | CC1CCCCCC1C | O=C1CCOC=NC1 | 129.115 | 30.3248 | -1.0251 | 4 | 1 |
123,480 | 5.17488 | 0.9331 | 0.87598 | 5.4847 | 74.53 | -0.249 | 0.0052 | 0.2541 | 1,323.3609 | 0.138344 | -414.152129 | -414.14442 | -414.143476 | -414.185436 | 28.31 | C(N1CC1)C1=CN=NN1 | c1nn[nH]c1CN1CC1 | false | C1CCC(CC2CC2)C1 | c1nn[nH]c1CN1CC1 | 124.147 | 31.6597 | -0.3797 | 3 | 1 |
60,466 | 4.80145 | 0.58674 | 0.55025 | 0.5357 | 83.69 | -0.2412 | 0.0709 | 0.3121 | 2,077.0775 | 0.203179 | -425.40304 | -425.392327 | -425.391382 | -425.440015 | 38.74 | CC(O)CCOC1CC1 | CC(O)CCOC1CC1 | true | CC(C)CCCC1CC1 | C1CC1 | 130.187 | 35.2718 | 0.9363 | 2 | 1 |
8,874 | 3.33753 | 1.36406 | 1.14064 | 1.8566 | 62.72 | -0.2501 | -0.0974 | 0.1527 | 1,076.0729 | 0.126239 | -420.877794 | -420.868432 | -420.867488 | -420.912577 | 31.345 | COC(C)C(=O)C=O | COC(C)C(=O)C=O | true | CCC(C)C(C)CC | 116.116 | 27.542 | -0.2107 | 3 | 0 | |
27,583 | 3.64513 | 1.19914 | 0.90288 | 1.7344 | 86.97 | -0.2174 | -0.04 | 0.1774 | 1,217.2956 | 0.114275 | -379.70839 | -379.700682 | -379.699737 | -379.74034 | 30.215 | NC1=CC(=CC=N1)C#C | C#Cc1ccnc(N)c1 | false | CCC1CCCC(C)C1 | c1ccncc1 | 118.139 | 36.5844 | 0.6451 | 2 | 1 |
103,406 | 2.50026 | 1.53059 | 1.33348 | 1.5019 | 61.06 | -0.2408 | -0.0408 | 0.2 | 994.1891 | 0.110537 | -494.854042 | -494.845806 | -494.844862 | -494.886929 | 30.622 | OCC1(O)C2OC2C1=O | O=C1C2OC2C1(O)CO | false | CCC1(C)C(C)C2CC21 | O=C1CC2OC12 | 130.099 | 25.7036 | -1.9401 | 4 | 2 |
22,564 | 2.12825 | 1.51126 | 1.03841 | 1.0154 | 78.21 | -0.2501 | -0.002 | 0.248 | 1,212.9538 | 0.168609 | -440.235 | -440.225059 | -440.224115 | -440.269469 | 37.044 | CC1C(C)C(=NO)C1O | CC1C(=NO)C(O)C1C | false | CCC1C(C)C(C)C1C | N=C1CCC1 | 129.159 | 33.5563 | 0.4633 | 3 | 2 |
19,597 | 4.28868 | 2.03926 | 1.89099 | 2.9538 | 58.92 | -0.2462 | 0.0658 | 0.312 | 734.1007 | 0.121263 | -399.721014 | -399.715323 | -399.714379 | -399.750476 | 23.951 | OC1C2NC1C1OC21 | OC1C2NC1C1OC21 | true | CC1C2CC1C1CC21 | C1C2NC1C1OC21 | 113.116 | 25.3795 | -1.5313 | 3 | 2 |
113,332 | 2.12678 | 1.25786 | 1.03524 | 4.0414 | 77.82 | -0.2323 | 0.0257 | 0.258 | 1,271.4698 | 0.157766 | -419.178669 | -419.168774 | -419.16783 | -419.213554 | 35.443 | CNC1(CC1OC)C#N | CNC1(C#N)CC1OC | false | CCC1CC1(CC)CC | C1CC1 | 126.159 | 32.8177 | -0.11312 | 3 | 1 |
118,386 | 3.20641 | 0.78915 | 0.66522 | 3.0463 | 78.21 | -0.2748 | 0.0276 | 0.3023 | 1,644.4239 | 0.145025 | -401.923321 | -401.912923 | -401.911979 | -401.959573 | 36.163 | OCCC(CC#C)C#N | C#CCC(C#N)CCO | false | CCCC(CC)CCC | 123.155 | 34.2558 | 0.53188 | 2 | 1 | |
44,870 | 3.6307 | 1.69773 | 1.55116 | 3.545 | 59.21 | -0.2618 | -0.003 | 0.2588 | 848.3092 | 0.103827 | -473.817258 | -473.811411 | -473.810467 | -473.84745 | 23.905 | O=C1OC2OC1C1NC21 | O=C1OC2OC1C1NC21 | true | CC1CC2CC1C1CC21 | O=C1OC2OC1C1NC21 | 127.099 | 25.4647 | -1.3915 | 4 | 1 |
60,093 | 3.39399 | 0.95112 | 0.8787 | 0.1469 | 93.59 | -0.2825 | 0.0823 | 0.3649 | 1,489.6894 | 0.229152 | -352.319079 | -352.309574 | -352.30863 | -352.353944 | 37.054 | CC(C)CC12CC(C1)C2 | CC(C)CC12CC(C1)C2 | true | CC(C)CC12CC(C1)C2 | C1C2CC1C2 | 124.227 | 39.229 | 2.8326 | 0 | 0 |
129,757 | 3.2025 | 1.43323 | 1.05469 | 3.9035 | 65.74 | -0.2211 | -0.0377 | 0.1834 | 1,065.9456 | 0.10098 | -469.949967 | -469.942355 | -469.941411 | -469.982573 | 28.012 | NC1=C(ON=N1)C1CO1 | Nc1nnoc1C1CO1 | false | CC1CCCC1C1CC1 | c1nnoc1C1CO1 | 127.103 | 27.4034 | -0.2769 | 5 | 1 |
95,590 | 2.50357 | 1.51411 | 1.08914 | 0.8836 | 86.08 | -0.2306 | 0.0104 | 0.241 | 1,185.0036 | 0.183277 | -387.086661 | -387.077991 | -387.077047 | -387.120135 | 33.718 | CC1OCC=CCC=C1 | CC1C=CCC=CCO1 | false | CC1CCCCCCC1 | C1=CCOCC=CC1 | 124.183 | 38.311 | 1.9076 | 1 | 0 |
21,930 | 7.01545 | 1.30138 | 1.10568 | 4.4744 | 55.37 | -0.2289 | 0.018 | 0.2469 | 988.1744 | 0.097008 | -431.940321 | -431.932888 | -431.931944 | -431.97306 | 26.087 | OCC1=NC(O)=NN1 | OCc1nc(O)n[nH]1 | false | CCC1CCC(C)C1 | c1nc[nH]n1 | 115.092 | 23.9703 | -0.9974 | 4 | 3 |
2,994 | 7.03182 | 1.52911 | 1.40342 | 2.4043 | 61.98 | -0.2556 | -0.0214 | 0.2342 | 897.8985 | 0.136271 | -325.775843 | -325.768181 | -325.767237 | -325.808102 | 26.782 | CCC(=O)C1CN1 | CCC(=O)C1CN1 | true | CCC(C)C1CC1 | C1CN1 | 99.133 | 27.0887 | -0.0627 | 2 | 1 |
77,678 | 1.87064 | 1.6202 | 1.58464 | 1.5951 | 78.26 | -0.2448 | 0.0709 | 0.3157 | 1,077.3038 | 0.181694 | -424.220617 | -424.211262 | -424.210317 | -424.25384 | 35.795 | CC1C2(C)COCC12O | CC1C2(C)COCC12O | true | CC1C2(C)CCCC12C | C1OCC2CC12 | 128.171 | 33.0398 | 0.4037 | 2 | 1 |
62,461 | 3.82432 | 1.1866 | 1.16862 | 2.0896 | 75.36 | -0.2412 | 0.0292 | 0.2703 | 1,106.0182 | 0.134769 | -421.770444 | -421.761999 | -421.761055 | -421.803245 | 31.966 | OC1(C#C)C2COCC12 | C#CC1(O)C2COCC21 | false | CCC1(C)C2CCCC21 | C1OCC2CC12 | 124.139 | 31.5818 | -0.3731 | 2 | 1 |
85,498 | 2.51035 | 1.26142 | 0.96481 | 2.0696 | 75.64 | -0.2482 | -0.0361 | 0.212 | 1,242.0777 | 0.157501 | -423.072426 | -423.063313 | -423.062369 | -423.107118 | 33.231 | CC1CC(=O)CC1C=O | CC1CC(=O)CC1C=O | true | CCC1CC(C)CC1C | O=C1CCCC1 | 126.155 | 32.959 | 0.8005 | 2 | 0 |
95,990 | 2.85752 | 1.26311 | 1.05168 | 4.7354 | 75.19 | -0.2475 | 0.018 | 0.2655 | 1,202.773 | 0.172518 | -440.341051 | -440.331906 | -440.330962 | -440.375964 | 33.946 | NC(=O)C1CCCC1O | NC(=O)C1CCCC1O | true | CC(C)C1CCCC1C | C1CCCC1 | 129.159 | 32.5422 | -0.3673 | 2 | 2 |
56,003 | 3.7939 | 0.96815 | 0.86488 | 2.8157 | 73.01 | -0.2401 | -0.0111 | 0.229 | 1,346.0298 | 0.147252 | -439.120089 | -439.111147 | -439.110202 | -439.155357 | 31.366 | CC(=O)CC1COC=N1 | CC(=O)CC1COC=N1 | true | CC(C)CC1CCCC1 | C1=NCCO1 | 127.143 | 33.53 | 0.3926 | 3 | 0 |
52,128 | 5.05997 | 0.6615 | 0.61639 | 2.6944 | 87.04 | -0.2337 | -0.021 | 0.2126 | 1,812.7346 | 0.182142 | -387.120627 | -387.111155 | -387.110211 | -387.15664 | 33.723 | O=CCCC1=CCCC1 | O=CCCC1=CCCC1 | true | CCCCC1CCCC1 | C1=CCCC1 | 124.183 | 37.232 | 2.0758 | 1 | 0 |
58,372 | 2.61596 | 1.03466 | 0.88188 | 3.7802 | 77.92 | -0.2778 | 0.0256 | 0.3034 | 1,361.8117 | 0.144759 | -401.932792 | -401.922657 | -401.921712 | -401.968107 | 36.508 | CC(O)C(CC#N)C#C | C#CC(CC#N)C(C)O | false | CCCC(CC)C(C)C | 123.155 | 34.2338 | 0.53028 | 2 | 1 | |
77,652 | 2.22058 | 1.48271 | 1.31656 | 4.3554 | 64.32 | -0.2579 | -0.0183 | 0.2396 | 1,021.5111 | 0.099008 | -473.769673 | -473.761268 | -473.760324 | -473.802678 | 30.618 | OC1C2(O)COC12C#N | N#CC12OCC1(O)C2O | false | CCC12CCC1(C)C2C | C1OC2CC12 | 127.099 | 25.2526 | -1.61542 | 4 | 2 |
54,347 | 2.00284 | 1.83142 | 1.18048 | 3.0132 | 69.39 | -0.2532 | -0.0097 | 0.2435 | 1,058.1182 | 0.125156 | -434.087824 | -434.07911 | -434.078166 | -434.12159 | 31.804 | NC(=O)C1(CCN1)C#N | N#CC1(C(N)=O)CCN1 | false | CCC1(C(C)C)CCC1 | C1CNC1 | 125.131 | 30.1581 | -1.27262 | 3 | 2 |
129,476 | 4.44634 | 1.02682 | 0.89219 | 2.1776 | 60.66 | -0.2644 | -0.0852 | 0.1792 | 1,206.3028 | 0.088857 | -486.04252 | -486.034684 | -486.03374 | -486.076231 | 27.644 | NC(=O)CC1=NON=N1 | NC(=O)Cc1nnon1 | false | CC(C)CC1CCCC1 | c1nnon1 | 128.091 | 24.9914 | -1.5076 | 5 | 1 |
125,363 | 3.37987 | 1.63532 | 1.10967 | 4.1197 | 74.18 | -0.2128 | -0.0068 | 0.2059 | 1,028.1114 | 0.115802 | -413.000549 | -412.993273 | -412.992329 | -413.032095 | 27.792 | CC1=CNC2=C1NN=N2 | Cc1c[nH]c2nn[nH]c12 | false | CC1CCC2CCCC12 | c1cc2[nH]nnc2[nH]1 | 122.131 | 32.9764 | 0.59442 | 2 | 2 |
63,468 | 2.61428 | 1.31614 | 1.04713 | 1.2466 | 86.08 | -0.2406 | 0.0759 | 0.3165 | 1,265.3561 | 0.2032 | -388.265426 | -388.255215 | -388.254271 | -388.29997 | 39.313 | CC1(O)CC1(C)C1CC1 | CC1(O)CC1(C)C1CC1 | true | CC1(C)CC1(C)C1CC1 | C1CC1C1CC1 | 126.199 | 36.0718 | 1.5574 | 1 | 1 |
105,173 | 1.73758 | 1.28493 | 0.81929 | 1.8957 | 85.55 | -0.2394 | 0.041 | 0.2803 | 1,475.6123 | 0.1683 | -403.099052 | -403.088239 | -403.087295 | -403.136504 | 37.736 | CC#CC1(CO)NC1C | CC#CC1(CO)NC1C | true | CCCC1(CC)CC1C | C1CN1 | 125.171 | 35.8645 | -0.2675 | 2 | 2 |
105,089 | 2.55431 | 1.16016 | 1.07266 | 1.3367 | 82.16 | -0.2224 | 0.0642 | 0.2866 | 1,273.1834 | 0.193291 | -404.287706 | -404.277982 | -404.277038 | -404.322236 | 36.844 | OCC1(CC1)C1CN1C | CN1CC1C1(CO)CC1 | false | CCC1(C2CC2C)CC1 | C1CC1C1CN1 | 127.187 | 35.1708 | 0.0729 | 2 | 1 |
83,332 | 2.15474 | 1.67632 | 1.51357 | 1.8253 | 70.19 | -0.2383 | 0.0551 | 0.2934 | 1,007.9089 | 0.159201 | -460.135374 | -460.126981 | -460.126037 | -460.167622 | 33.199 | CC12COC(C1O)C2O | CC12COC(C1O)C2O | true | CC1C2CCC1(C)C2C | C1OC2CC1C2 | 130.143 | 29.8606 | -0.8731 | 3 | 2 |
121,631 | 2.3422 | 0.93167 | 0.82944 | 2.2006 | 82.68 | -0.2314 | -0.0146 | 0.2168 | 1,574.2571 | 0.201947 | -425.444825 | -425.433403 | -425.432459 | -425.482647 | 39.973 | CCOCC(=O)C(C)C | CCOCC(=O)C(C)C | true | CCCCC(C)C(C)C | 130.187 | 36.338 | 1.248 | 2 | 0 | |
9,932 | 3.0543 | 1.49775 | 1.40918 | 1.8272 | 75.11 | -0.2353 | 0.0508 | 0.2861 | 1,003.0075 | 0.150443 | -347.757634 | -347.748207 | -347.747263 | -347.790979 | 34.695 | CC1C(O)C1(C)C#C | C#CC1(C)C(C)C1O | false | CCC1(C)C(C)C1C | C1CC1 | 110.156 | 32.1108 | 0.6365 | 1 | 1 |
81,008 | 2.51105 | 1.53109 | 1.23477 | 1.7742 | 77.83 | -0.2409 | 0.0725 | 0.3134 | 1,117.8266 | 0.181947 | -424.215455 | -424.206591 | -424.205647 | -424.248193 | 34.991 | CC1C2OC1(C)CC2O | CC1C2OC1(C)CC2O | true | CC1CC2(C)CC1C2C | C1CC2CC1O2 | 128.171 | 33.0658 | 0.5446 | 2 | 1 |
123,844 | 3.71191 | 1.66853 | 1.18533 | 3.2055 | 76.66 | -0.2324 | -0.0264 | 0.206 | 991.2068 | 0.129062 | -396.977183 | -396.970684 | -396.96974 | -397.008087 | 25.618 | C1CC2=NC=NN2C=C1 | C1=Cn2ncnc2CC1 | false | C1CCC2CCCC2C1 | C1=Cn2ncnc2CC1 | 121.143 | 33.673 | 0.695 | 3 | 0 |
114,275 | 4.26328 | 1.14245 | 1.10363 | 2.457 | 76.64 | -0.2445 | 0.0568 | 0.3013 | 1,158.0165 | 0.159829 | -422.876569 | -422.868998 | -422.868054 | -422.908579 | 30.6 | OCC1OC23CC(C2)C13 | OCC1OC23CC(C2)C13 | true | CCC1CC23CC(C2)C13 | C1OC23CC(C2)C13 | 126.155 | 30.9038 | 0.1561 | 2 | 1 |
24,878 | 3.37845 | 1.31714 | 0.94767 | 3.2369 | 87.37 | -0.2148 | -0.068 | 0.1468 | 1,157.3329 | 0.101147 | -399.5495 | -399.541988 | -399.541044 | -399.581591 | 28.747 | N=C1OC(=CC=C1)C#C | C#Cc1cccc(=N)o1 | false | CCC1CCCC(C)C1 | N=c1cccco1 | 119.123 | 32.4977 | 0.74037 | 2 | 1 |
8,480 | 2.85349 | 1.95781 | 1.59453 | 1.82 | 68.33 | -0.2217 | 0.0614 | 0.2831 | 893.9433 | 0.15251 | -384.909707 | -384.901525 | -384.900581 | -384.941684 | 31.602 | CC12CC1(O)C(O)C2 | CC12CC(O)C1(O)C2 | false | CC1CC2(C)CC12C | C1CC2CC12 | 114.144 | 28.2976 | -0.1079 | 2 | 2 |
129,380 | 2.77692 | 1.47386 | 0.99801 | 2.599 | 69.64 | -0.2422 | -0.0256 | 0.2166 | 1,118.1275 | 0.115208 | -450.129304 | -450.121399 | -450.120455 | -450.161746 | 30.299 | NC(=N)C1=CON=C1N | N=C(N)c1conc1N | false | CC(C)C1CCCC1C | c1cnoc1 | 126.119 | 31.9315 | -0.45913 | 4 | 3 |
6,643 | 8.50246 | 0.73706 | 0.68394 | 4.6788 | 69.92 | -0.264 | -0.0614 | 0.2026 | 1,550.4521 | 0.102761 | -382.536847 | -382.527463 | -382.526519 | -382.574133 | 29.864 | CC(=O)CC#CC=O | CC(=O)CC#CC=O | true | CCCCCC(C)C | 110.112 | 29.138 | 0.1678 | 2 | 0 | |
79,472 | 2.55822 | 1.87395 | 1.48916 | 1.1663 | 66.21 | -0.2263 | 0.0695 | 0.2958 | 918.7759 | 0.136657 | -458.91012 | -458.90295 | -458.902006 | -458.941215 | 29.457 | OC1C2C3CC1(O)C2O3 | OC1C2C3CC1(O)C2O3 | true | CC1C2C3CC2C1(C)C3 | C1C2CC3C1OC23 | 128.127 | 27.7246 | -1.1207 | 3 | 2 |
74,072 | 2.67785 | 1.53709 | 1.12909 | 5.711 | 81.13 | -0.2142 | -0.0165 | 0.1977 | 1,105.8951 | 0.14824 | -401.986881 | -401.978442 | -401.977498 | -402.019368 | 32.934 | CC12CC1C(N)=CC2=O | CC12CC1C(N)=CC2=O | true | CC1CC(C)C2(C)CC12 | O=C1C=CC2CC12 | 123.155 | 33.4914 | 0.4379 | 2 | 1 |
98,797 | 2.91701 | 1.14707 | 0.91088 | 2.5283 | 73.83 | -0.2488 | -0.0207 | 0.2282 | 1,304.6674 | 0.146307 | -439.132401 | -439.122976 | -439.122031 | -439.167675 | 33.127 | CCC(=O)C1CNC1=O | CCC(=O)C1CNC1=O | true | CCC(C)C1CCC1C | O=C1CCN1 | 127.143 | 31.7977 | -0.2885 | 2 | 1 |
123,790 | 5.00552 | 0.94341 | 0.8476 | 2.659 | 78.59 | -0.1838 | 0.0315 | 0.2153 | 1,357.8376 | 0.149819 | -398.116637 | -398.108358 | -398.107413 | -398.150452 | 31.136 | C1CC1NC1=CNN=C1 | c1n[nH]cc1NC1CC1 | false | C1CCC(CC2CC2)C1 | c1n[nH]cc1NC1CC1 | 123.159 | 35.2324 | 0.984 | 2 | 2 |
78,759 | 2.55271 | 1.55992 | 1.26594 | 0.906 | 74.76 | -0.2492 | 0.0691 | 0.3182 | 1,063.9622 | 0.157948 | -422.975963 | -422.967453 | -422.966509 | -423.008293 | 33.911 | CC12CC3(O)C(C13)C2O | CC12CC3(O)C(C1O)C23 | false | CC1C2C3C1(C)CC23C | C1C2CC3C1C23 | 126.155 | 30.6606 | -0.252 | 2 | 2 |
90,982 | 2.69542 | 1.83071 | 1.32983 | 3.1436 | 73.88 | -0.2233 | 0.0674 | 0.2908 | 995.9547 | 0.159147 | -422.967567 | -422.959758 | -422.958813 | -422.999432 | 31.365 | CC1CC2C3OC2C13O | CC1CC2C3OC2C13O | true | CC1CC2C3CC2C13C | C1CC2C3OC2C13 | 126.155 | 30.8818 | 0.1545 | 2 | 1 |
89,395 | 2.67277 | 1.47681 | 1.18012 | 2.2896 | 76.17 | -0.2384 | -0.0205 | 0.2179 | 1,119.8966 | 0.157705 | -423.045924 | -423.037168 | -423.036224 | -423.079209 | 33.314 | CC1OC2(C)CC2C1=O | CC1OC2(C)CC2C1=O | true | CC1CC2(C)CC2C1C | O=C1COC2CC12 | 126.155 | 32.066 | 0.7528 | 2 | 0 |
12,737 | 2.58082 | 2.15395 | 1.7527 | 1.7048 | 74.36 | -0.2351 | 0.0777 | 0.3128 | 898.2653 | 0.176551 | -348.983916 | -348.975829 | -348.974885 | -349.016078 | 31.115 | CC1OC2CCC12C | CC1OC2CCC12C | true | CC1CC2CCC12C | C1CC2OCC12 | 112.172 | 31.676 | 1.5738 | 1 | 0 |
67,711 | 2.10691 | 1.91478 | 1.64735 | 1.2913 | 79.95 | -0.2399 | 0.077 | 0.3169 | 986.2934 | 0.185892 | -387.10126 | -387.09381 | -387.092865 | -387.132697 | 31.156 | OC12C3CCC1CCC23 | OC12C3CCC1C2CC3 | false | CC12C3CCC1C2CC3 | C1CC2C3CCC1C23 | 124.183 | 33.8878 | 1.1673 | 1 | 1 |
130,123 | 3.18159 | 1.4157 | 0.98072 | 3.0248 | 75.2 | -0.1859 | -0.0324 | 0.1535 | 1,125.85 | 0.114794 | -450.141339 | -450.133429 | -450.132485 | -450.17339 | 31.098 | NC1=NNC(=N)C=C1O | N=c1cc(O)c(N)n[nH]1 | false | CC1CCC(C)C(C)C1 | N=c1cccn[nH]1 | 126.119 | 30.5196 | -0.82303 | 4 | 4 |
84,810 | 2.836 | 1.42341 | 1.11325 | 2.413 | 75.49 | -0.2499 | 0.0144 | 0.2643 | 1,123.7463 | 0.160037 | -423.007799 | -422.999561 | -422.998616 | -423.040924 | 31.532 | OC1C=CCC1C1CO1 | OC1C=CCC1C1CO1 | true | CC1CCCC1C1CC1 | C1=CCC(C2CO2)C1 | 126.155 | 32.9938 | 0.3222 | 2 | 1 |
39,697 | 3.84611 | 1.68476 | 1.55008 | 1.9246 | 74.04 | -0.2235 | 0.0667 | 0.2901 | 892.3542 | 0.138769 | -380.774206 | -380.768076 | -380.767131 | -380.804441 | 26.132 | C1NC11C2C3C2N2C3C12 | C1NC12C1C3C1N1C3C12 | false | C1CC12C1C3C1C1C3C12 | C1NC12C1C3C1N1C3C12 | 120.155 | 30.9167 | -0.977 | 2 | 1 |
32,476 | 3.14483 | 1.16062 | 0.8814 | 2.5389 | 74.72 | -0.182 | 0.0426 | 0.2245 | 1,308.5526 | 0.134588 | -455.146788 | -455.137321 | -455.136377 | -455.181915 | 32.893 | COC1=CNC(O1)=NC | CN=c1[nH]cc(OC)o1 | false | CCC1CCC(CC)C1 | N=c1[nH]cco1 | 128.131 | 31.0977 | 0.1468 | 3 | 1 |
11,140 | 4.96773 | 1.51699 | 1.28657 | 3.068 | 68.44 | -0.2563 | -0.0375 | 0.2188 | 914.3501 | 0.095493 | -361.443065 | -361.436211 | -361.435267 | -361.474265 | 25.698 | N=C1OC(C=C1)C#C | C#CC1C=CC(=N)O1 | false | CCC1CCC(C)C1 | N=C1C=CCO1 | 107.112 | 30.5727 | 0.55187 | 2 | 1 |
3,248 | 5.95067 | 2.33797 | 2.117 | 1.8479 | 60.81 | -0.2488 | 0.0873 | 0.3361 | 660.044 | 0.125282 | -308.457113 | -308.451203 | -308.450259 | -308.486567 | 23.262 | C1CC11CC2OC12 | C1CC12CC1OC12 | false | C1C2CC3(CC3)C12 | C1CC12CC1OC12 | 96.129 | 24.945 | 0.9377 | 1 | 0 |
72,002 | 2.7216 | 1.6409 | 1.18861 | 3.2376 | 77.45 | -0.2467 | -0.0311 | 0.2156 | 1,057.8853 | 0.147246 | -401.909346 | -401.901352 | -401.900408 | -401.941773 | 30.582 | CC12CC3CC1(C=O)N23 | CC12CC3CC1(C=O)N32 | false | CCC12CC3CC1(C)C32 | C1C2CC3C1N23 | 123.155 | 32.061 | 0.1744 | 2 | 0 |
100,481 | 5.21729 | 0.57989 | 0.54457 | 1.3547 | 80.64 | -0.2458 | 0.0102 | 0.2561 | 1,984.8396 | 0.146699 | -439.014266 | -439.004441 | -439.003497 | -439.050775 | 34.695 | OCC(O)C#CC1CN1 | OCC(O)C#CC1CN1 | true | CCC(C)CCC1CC1 | C1CN1 | 127.143 | 32.6593 | -1.6852 | 3 | 3 |
86,230 | 2.04058 | 1.47161 | 0.99188 | 3.0469 | 72.35 | -0.2752 | 0.0141 | 0.2893 | 1,222.3039 | 0.147174 | -439.102662 | -439.093628 | -439.092684 | -439.137598 | 32.937 | CC1CC(O)C(O1)C#N | CC1CC(O)C(C#N)O1 | false | CCC1CC(C)CC1C | C1CCOC1 | 127.143 | 30.5718 | 0.04828 | 3 | 1 |
38,721 | 2.55506 | 2.02624 | 1.58137 | 0.8416 | 77.24 | -0.2296 | 0.0804 | 0.3101 | 925.7549 | 0.175008 | -403.109306 | -403.102569 | -403.101625 | -403.13989 | 29.015 | C1C2NC22CC1OCC2 | C1CC23CC(CC2N3)O1 | false | C1CC2CC3CC3(C1)C2 | C1CC23CC(CC2N3)O1 | 125.171 | 33.2457 | 0.2797 | 2 | 1 |
48,957 | 3.20921 | 1.65809 | 1.40893 | 2.5055 | 72.31 | -0.2497 | -0.0359 | 0.2138 | 939.4892 | 0.136918 | -421.789915 | -421.783036 | -421.782092 | -421.821384 | 27.319 | O=CC12CC3OC1CC23 | O=CC12CC3OC1CC32 | false | CCC12CC3CC1CC32 | C1C2OC3CC2C13 | 124.139 | 29.882 | 0.3627 | 2 | 0 |
111,234 | 3.21104 | 1.15703 | 1.07124 | 1.438 | 84.98 | -0.2448 | 0.0866 | 0.3313 | 1,268.2207 | 0.208039 | -388.284062 | -388.275631 | -388.274687 | -388.316998 | 33.326 | CCC1C2CC1COC2 | CCC1C2COCC1C2 | false | CCC1C2CCCC1C2 | C1OCC2CC1C2 | 126.199 | 36.197 | 1.6789 | 1 | 0 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.