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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
7,841 | 3.72517 | 1.07196 | 0.97313 | 1.7368 | 71.43 | -0.2507 | 0.0652 | 0.316 | 1,282.8523 | 0.174413 | -386.126042 | -386.116477 | -386.115533 | -386.160958 | 34.474 | CC(O)CC1OC1C | CC(O)CC1OC1C | true | CC(C)CC1CC1C | C1CO1 | 116.16 | 30.6328 | 0.5446 | 2 | 1 |
107,527 | 1.99578 | 1.60603 | 1.09226 | 1.7528 | 81.28 | -0.2501 | 0.0472 | 0.2973 | 1,169.5809 | 0.158045 | -385.821637 | -385.812595 | -385.811651 | -385.855577 | 34.261 | OCC12CC1CC2C#C | C#CC1CC2CC12CO | false | CCC1CC2CC12CC | C1CC2CC12 | 122.167 | 34.5658 | 0.6381 | 1 | 1 |
93,794 | 2.84199 | 1.24876 | 0.90948 | 3.69 | 83.87 | -0.2313 | 0.0348 | 0.2661 | 1,335.9378 | 0.195487 | -404.407918 | -404.398551 | -404.397607 | -404.44197 | 35.094 | CC1CCN(C)C(=O)C1 | CC1CCN(C)C(=O)C1 | true | CC1CCC(C)C(C)C1 | O=C1CCCCN1 | 127.187 | 36.035 | 0.8747 | 1 | 0 |
46,486 | 4.23733 | 1.22298 | 1.04171 | 3.5167 | 76.21 | -0.2516 | -0.0462 | 0.2054 | 1,123.6944 | 0.125407 | -437.87998 | -437.872588 | -437.871644 | -437.911996 | 28.481 | N=C1OCC2(CO2)C=C1 | N=C1C=CC2(CO1)CO2 | false | CC1CCC2(CC1)CC2 | N=C1C=CC2(CO1)CO2 | 125.127 | 31.5017 | 0.31907 | 3 | 1 |
53,784 | 3.13332 | 1.12308 | 0.96427 | 4.7767 | 58.29 | -0.275 | -0.1331 | 0.1419 | 1,163.8912 | 0.063181 | -488.722037 | -488.713029 | -488.712084 | -488.757386 | 29.848 | NC(=O)C(=O)C(=O)C#N | N#CC(=O)C(=O)C(N)=O | false | CCC(C)C(C)C(C)C | 126.071 | 24.8214 | -1.86652 | 4 | 1 | |
53,449 | 4.3202 | 0.80255 | 0.71305 | 1.4482 | 85.21 | -0.211 | 0.0488 | 0.2598 | 1,624.8936 | 0.171882 | -403.116871 | -403.107586 | -403.106642 | -403.152337 | 33.729 | CC#CC1COCCN1 | CC#CC1COCCN1 | true | CCCC1CCCCC1 | C1COCCN1 | 125.171 | 36.0597 | -0.0019 | 2 | 1 |
86,534 | 3.12617 | 1.09203 | 0.84897 | 3.4597 | 68.62 | -0.2449 | -0.0716 | 0.1734 | 1,296.5481 | 0.122481 | -475.029347 | -475.020261 | -475.019317 | -475.064334 | 31.351 | OC1CN(C1)C(=O)C=O | O=CC(=O)N1CC(O)C1 | false | CCC(C)C1CC(C)C1 | C1CNC1 | 129.115 | 28.6508 | -1.6116 | 3 | 1 |
33,611 | 5.17601 | 1.307 | 1.29087 | 4.5472 | 74.17 | -0.2454 | 0.0087 | 0.2542 | 974.6554 | 0.115032 | -379.587412 | -379.58122 | -379.580276 | -379.617978 | 25.056 | N#CC12C3C1N1CC3C21 | N#CC12C3C4CN(C41)C32 | false | CCC12C3C4CC3C1C42 | C1C2C3C4C2N1C34 | 118.139 | 29.308 | -0.17762 | 2 | 0 |
41,814 | 2.26466 | 1.98341 | 1.48598 | 2.0116 | 76.69 | -0.2497 | 0.0736 | 0.3232 | 988.5683 | 0.186691 | -424.240873 | -424.233478 | -424.232534 | -424.27315 | 29.872 | C1CC2CC1COCO2 | C1OCC2CCC(C2)O1 | false | C1CCC2CCC(C1)C2 | C1OCC2CCC(C2)O1 | 128.171 | 33.033 | 1.1594 | 2 | 0 |
51,899 | 5.56072 | 0.71876 | 0.6595 | 5.6009 | 76.42 | -0.238 | -0.0132 | 0.2248 | 1,663.3627 | 0.14678 | -439.113385 | -439.104404 | -439.103459 | -439.149365 | 31.237 | O=CCN=C1CCCO1 | O=CCN=C1CCCO1 | true | CCCCC1CCCC1 | N=C1CCCO1 | 127.143 | 33.552 | 0.3942 | 3 | 0 |
109,085 | 4.22233 | 1.15435 | 1.01314 | 1.4634 | 76.69 | -0.2112 | 0.0596 | 0.2708 | 1,220.3178 | 0.161323 | -419.212819 | -419.204612 | -419.203668 | -419.245988 | 30.863 | COC1=NC2CCC2N1 | COC1=NC2CCC2N1 | true | CCC1CC2CCC2C1 | C1=NC2CCC2N1 | 126.159 | 34.3897 | 0.123 | 3 | 1 |
21,297 | 7.19453 | 1.27869 | 1.10069 | 1.7701 | 64.83 | -0.2432 | 0.0047 | 0.2479 | 1,059.8731 | 0.118305 | -399.798014 | -399.790212 | -399.789267 | -399.83042 | 27.48 | COC1=NOC(C)=C1 | COc1cc(C)on1 | false | CCC1CCC(C)C1 | c1cnoc1 | 113.116 | 27.792 | 0.99162 | 3 | 0 |
92,308 | 2.36056 | 1.68459 | 1.1423 | 3.0429 | 79.35 | -0.2115 | -0.0163 | 0.1951 | 1,123.2189 | 0.171935 | -403.15363 | -403.145321 | -403.144377 | -403.18671 | 31.616 | CN1CC2CCC(=O)C12 | CN1CC2CCC(=O)C21 | false | CC1CCC2CC(C)C12 | O=C1CCC2CNC12 | 125.171 | 34.149 | 0.2795 | 2 | 0 |
84,353 | 2.13724 | 1.67903 | 1.38786 | 2.254 | 74.24 | -0.2522 | -0.0098 | 0.2424 | 1,015.4427 | 0.135384 | -421.793164 | -421.784679 | -421.783735 | -421.826033 | 32.88 | OC1C=CC(C#C)C1O | C#CC1C=CC(O)C1O | false | CCC1CCC(C)C1C | C1=CCCC1 | 124.139 | 33.4766 | -0.4726 | 2 | 2 |
74,706 | 3.00663 | 1.49207 | 1.18673 | 0.3392 | 90.31 | -0.2032 | -0.0226 | 0.1806 | 1,128.4835 | 0.185424 | -349.960943 | -349.95321 | -349.952266 | -349.992677 | 31.779 | CC1=CC2CC(C2)C=C1 | CC1=CC2CC(C=C1)C2 | false | CC1CCC2CC(C1)C2 | C1=CC2CC(C=C1)C2 | 120.195 | 39.111 | 2.5287 | 0 | 0 |
85,289 | 2.44321 | 1.66644 | 1.21302 | 4.3832 | 77.06 | -0.252 | 0.0316 | 0.2836 | 1,088.7065 | 0.159307 | -419.21276 | -419.204222 | -419.203278 | -419.245649 | 32.666 | CC1OC(=N)N2CC12C | CC1OC(=N)N2CC12C | true | CC1CC(C)C2(C)CC12 | N=C1OCC2CN12 | 126.159 | 33.3847 | 0.41417 | 2 | 1 |
42,461 | 7.73162 | 0.59539 | 0.55843 | 2.346 | 81.44 | -0.2517 | -0.0228 | 0.2288 | 1,887.3709 | 0.130804 | -384.640455 | -384.630044 | -384.6291 | -384.679958 | 36.028 | O=C(CCC#C)CC#C | C#CCCC(=O)CC#C | false | CCCCC(C)CCC | 120.151 | 36.524 | 0.9922 | 1 | 0 | |
3,490 | 3.81637 | 3.55354 | 3.55294 | 0.0041 | 65.65 | -0.2602 | 0.0952 | 0.3554 | 562.2173 | 0.153086 | -272.599303 | -272.594418 | -272.593474 | -272.627483 | 21.364 | C1C2C3CC1CC23 | C1C2CC3C1C3C2 | false | C1C2CC3C1C3C2 | C1C2CC3C1C3C2 | 94.157 | 27.811 | 1.6623 | 0 | 0 |
23,365 | 1.93801 | 1.70301 | 0.96928 | 5.8361 | 75.47 | -0.1766 | -0.0389 | 0.1376 | 1,170.3807 | 0.12335 | -471.137692 | -471.12881 | -471.127866 | -471.171407 | 32.963 | NC(=[NH2+])C(=N[O-])C1CO1 | NC(=[NH2+])C(=N[O-])C1CO1 | true | CCC(C(C)C)C1CC1 | C1CO1 | 129.119 | 31.6618 | -2.5597 | 3 | 2 |
18,747 | 3.05473 | 2.21822 | 1.56139 | 4.0561 | 64.65 | -0.235 | -0.0173 | 0.2177 | 832.0043 | 0.129919 | -383.725076 | -383.717799 | -383.716855 | -383.757132 | 27.479 | OC1CC2CC(=O)C12 | O=C1CC2CC(O)C12 | false | CC1CC2CC(C)C12 | O=C1CC2CCC12 | 112.128 | 27.2278 | -0.0438 | 2 | 1 |
94,132 | 1.95417 | 1.6033 | 1.26961 | 5.1456 | 70.1 | -0.3083 | -0.0471 | 0.2611 | 1,068.437 | 0.111345 | -416.800764 | -416.791968 | -416.791024 | -416.834803 | 30.892 | CC1COC1(C#N)C#N | CC1COC1(C#N)C#N | true | CCC1(CC)CCC1C | C1COC1 | 122.127 | 29.073 | 0.43866 | 3 | 0 |
57,815 | 3.17715 | 0.65582 | 0.57091 | 3.8386 | 86.96 | -0.2588 | 0.0198 | 0.2786 | 1,972.4416 | 0.168313 | -403.120758 | -403.109843 | -403.108899 | -403.160599 | 37.195 | CC(C)C#CCOC=N | CC(C)C#CCOC=N | true | CCCCCCC(C)C | 125.171 | 37.3497 | 1.26947 | 2 | 1 | |
66,294 | 1.90731 | 1.78201 | 1.39411 | 1.4549 | 72.26 | -0.2301 | -0.057 | 0.1731 | 1,039.2442 | 0.146858 | -439.11511 | -439.106168 | -439.105224 | -439.148903 | 32.571 | CC1(CNCC1=O)C=O | CC1(C=O)CNCC1=O | false | CCC1(C)CCCC1C | O=C1CCNC1 | 127.143 | 32.0477 | -0.6361 | 3 | 1 |
42,199 | 2.9806 | 1.44276 | 1.07375 | 5.0293 | 69.71 | -0.2696 | -0.0927 | 0.177 | 1,069.5639 | 0.09985 | -436.65472 | -436.646895 | -436.645951 | -436.687762 | 28.231 | O=C(C#N)C12CC1CO2 | N#CC(=O)C12CC1CO2 | false | CCC(C)C12CCC1C2 | C1OC2CC12 | 123.111 | 27.41 | -0.13202 | 3 | 0 |
130,354 | 3.46372 | 1.09742 | 0.8352 | 3.9005 | 77.78 | -0.1858 | 0.0064 | 0.1922 | 1,299.3572 | 0.114826 | -446.309551 | -446.301069 | -446.300124 | -446.342827 | 31.105 | NC=NC1=C(N)NN=N1 | NC=Nc1nn[nH]c1N | false | CCCC1CCCC1C | c1c[nH]nn1 | 126.123 | 33.1345 | -0.9946 | 4 | 3 |
123,749 | 4.9384 | 1.056 | 1.00879 | 0.6334 | 78.77 | -0.2532 | -0.0009 | 0.2523 | 1,225.3611 | 0.151111 | -398.127197 | -398.119788 | -398.118843 | -398.160057 | 27.857 | C1CC(C1)N1N=CC=N1 | c1cnn(C2CCC2)n1 | false | C1CCC(C2CCC2)C1 | c1cnn(C2CCC2)n1 | 123.159 | 32.91 | 1.0031 | 3 | 0 |
93,237 | 2.72631 | 1.36461 | 0.96694 | 3.5537 | 76.42 | -0.2324 | 0.0279 | 0.2603 | 1,244.9049 | 0.17128 | -440.335096 | -440.32597 | -440.325026 | -440.368894 | 34.227 | CC1CNC(=O)C(C)O1 | CC1CNC(=O)C(C)O1 | true | CC1CCC(C)C(C)C1 | O=C1COCCN1 | 129.159 | 33.0187 | -0.0902 | 2 | 1 |
99,356 | 6.18505 | 0.63725 | 0.60522 | 5.2865 | 70.85 | -0.2711 | 0.031 | 0.3021 | 1,777.6531 | 0.134938 | -455.201939 | -455.191737 | -455.190792 | -455.238853 | 33.877 | COC(=O)NCCC#N | COC(=O)NCCC#N | true | CCCCCC(C)CC | 128.131 | 30.6377 | 0.25608 | 3 | 1 | |
79,601 | 2.93628 | 1.54771 | 1.20747 | 5.0259 | 65.76 | -0.253 | -0.0358 | 0.2172 | 1,003.0529 | 0.110829 | -457.696524 | -457.688811 | -457.687867 | -457.728936 | 28.883 | OC1C2C3OC3(C=O)C12 | O=CC12OC1C1C(O)C12 | false | CCC12CC1C1C(C)C12 | C1C2C1C1OC21 | 126.111 | 26.6548 | -1.0566 | 3 | 1 |
54,499 | 2.60064 | 1.57827 | 1.16047 | 4.7401 | 67.06 | -0.2509 | -0.0319 | 0.219 | 1,041.768 | 0.1123 | -453.945248 | -453.937177 | -453.936233 | -453.97826 | 29.982 | NC(=O)C12CN1CC2=O | NC(=O)C12CN1CC2=O | true | CC(C)C12CC1CC2C | O=C1CN2CC12 | 126.115 | 28.5054 | -1.8912 | 3 | 1 |
48,920 | 3.27641 | 1.50508 | 1.30497 | 3.8357 | 66.36 | -0.2518 | -0.0407 | 0.2111 | 967.6859 | 0.112051 | -457.692111 | -457.685194 | -457.68425 | -457.72374 | 26.43 | O=CC12OC3C1COC23 | O=CC12OC3C1COC32 | false | CCC12CC3C1CCC32 | C1OC2C3OC2C13 | 126.111 | 26.898 | -0.6485 | 3 | 0 |
131,572 | 7.03919 | 0.62048 | 0.59412 | 3.8741 | 77.29 | -0.2439 | -0.0301 | 0.2137 | 1,774.5935 | 0.10048 | -436.638841 | -436.630432 | -436.629488 | -436.673969 | 28.91 | OCC#CC1=CON=C1 | OCC#Cc1cnoc1 | false | CCCCC1CCCC1 | c1cnoc1 | 123.111 | 30.4668 | 0.0184 | 3 | 1 |
46,361 | 2.98267 | 1.26039 | 1.07632 | 4.1425 | 71.65 | -0.2407 | -0.0324 | 0.2083 | 1,159.0342 | 0.147583 | -439.044854 | -439.03645 | -439.035506 | -439.079176 | 30.18 | O=C1CNC1C1COC1 | O=C1CNC1C1COC1 | true | CC1CCC1C1CCC1 | O=C1CNC1C1COC1 | 127.143 | 31.1067 | -0.8263 | 3 | 1 |
105,145 | 2.46154 | 1.20615 | 0.96695 | 4.308 | 77.41 | -0.2732 | -0.002 | 0.2712 | 1,227.6323 | 0.122395 | -400.709348 | -400.700101 | -400.699157 | -400.743542 | 33.646 | OCC1(CC1C#N)C#C | C#CC1(CO)CC1C#N | false | CCC1CC1(CC)CC | C1CC1 | 121.139 | 32.0718 | 0.14178 | 2 | 1 |
36,482 | 4.01588 | 1.02567 | 0.89256 | 1.7468 | 80.03 | -0.2559 | 0.0562 | 0.3121 | 1,308.9582 | 0.159327 | -385.854722 | -385.846383 | -385.845439 | -385.887994 | 32.082 | C#CCC1CCC2OC12 | C#CCC1CCC2OC12 | true | CCCC1CCC2CC12 | C1CC2OC2C1 | 122.167 | 34.835 | 1.1871 | 1 | 0 |
61,533 | 3.4987 | 0.91774 | 0.85249 | 2.4066 | 76.55 | -0.2592 | 0.0165 | 0.2757 | 1,393.8469 | 0.15929 | -419.197354 | -419.187989 | -419.187044 | -419.231697 | 35.209 | NC(CC1(O)CC1)C#N | N#CC(N)CC1(O)CC1 | false | CCC(C)CC1(C)CC1 | C1CC1 | 126.159 | 32.3892 | -0.24772 | 3 | 2 |
5,865 | 3.98117 | 0.95626 | 0.93999 | 0.8851 | 84.44 | -0.2564 | 0.058 | 0.3144 | 1,369.7083 | 0.196802 | -313.051121 | -313.040851 | -313.039907 | -313.085993 | 38.23 | CC(C)(C)CCC#C | C#CCCC(C)(C)C | false | CCCCC(C)(C)C | 110.2 | 37.522 | 2.4459 | 0 | 0 | |
55,259 | 3.17314 | 1.15669 | 0.95217 | 1.8468 | 74.05 | -0.2369 | -0.0176 | 0.2193 | 1,270.2624 | 0.14623 | -439.134136 | -439.124833 | -439.123888 | -439.169595 | 32.576 | CC(=O)C1COC(C)=N1 | CC(=O)C1COC(C)=N1 | true | CC1CCC(C(C)C)C1 | C1=NCCO1 | 127.143 | 33.53 | 0.3926 | 3 | 0 |
113,523 | 2.74153 | 1.19029 | 1.06899 | 5.6947 | 69.48 | -0.2674 | 0.0112 | 0.2787 | 1,182.4852 | 0.135556 | -458.964961 | -458.956418 | -458.955474 | -458.998581 | 31.085 | OCC1CC11COC1=O | O=C1OCC12CC2CO | false | CCC1CC12CCC2C | O=C1OCC12CC2 | 128.127 | 28.5848 | -0.4582 | 3 | 1 |
113,844 | 4.16806 | 0.8046 | 0.73135 | 3.5432 | 72.87 | -0.2574 | 0.0699 | 0.3272 | 1,545.9139 | 0.157649 | -460.108594 | -460.099172 | -460.098228 | -460.143819 | 34.462 | OCC1OC1C1CC1O | OCC1OC1C1CC1O | true | CCC1CC1C1CC1C | C1CC1C1CO1 | 130.143 | 29.8606 | -0.8731 | 3 | 2 |
35,722 | 2.20188 | 1.47199 | 0.96456 | 4.4461 | 79.79 | -0.2494 | 0.0171 | 0.2666 | 1,233.5896 | 0.160551 | -382.042799 | -382.034214 | -382.03327 | -382.076692 | 31.854 | N#CC1NCC1C1CC1 | N#CC1NCC1C1CC1 | true | CCC1CCC1C1CC1 | C1CC1C1CNC1 | 122.171 | 33.6177 | 0.50798 | 2 | 1 |
14,424 | 3.88661 | 1.89419 | 1.6811 | 1.6097 | 75.01 | -0.229 | 0.097 | 0.326 | 876.7714 | 0.166025 | -327.872379 | -327.864954 | -327.86401 | -327.903526 | 29.194 | CC1C2CC3N1C23C | CC1C2CC3N1C23C | true | CC1C2CC3C1C23C | C1C2CN3C1C23 | 109.172 | 31.601 | 0.8513 | 1 | 0 |
43,906 | 2.91945 | 1.41617 | 1.12119 | 3.4626 | 76.37 | -0.2453 | 0.0157 | 0.2611 | 1,085.8354 | 0.123876 | -400.721071 | -400.713129 | -400.712185 | -400.753541 | 30.635 | O=C1NC2(CCC12)C#C | C#CC12CCC1C(=O)N2 | false | CCC12CCC1C(C)C2 | O=C1NC2CCC12 | 121.139 | 32.4307 | -0.1018 | 1 | 1 |
6,006 | 2.71898 | 1.80287 | 1.51907 | 4.9407 | 62.84 | -0.2547 | 0.0116 | 0.2664 | 898.8324 | 0.116895 | -399.796268 | -399.787654 | -399.786709 | -399.829214 | 31.582 | CC([NH3+])(C#C)C([O-])=O | C#CC(C)([NH3+])C(=O)[O-] | false | CCC(C)(C)C(C)C | 113.116 | 25.1331 | -2.6299 | 2 | 1 | |
9,905 | 5.27632 | 0.99136 | 0.90384 | 2.7137 | 78.72 | -0.2255 | 0.0253 | 0.2508 | 1,334.9848 | 0.16332 | -365.044865 | -365.035708 | -365.034764 | -365.079054 | 32.882 | COC=NC1(C)CC1 | COC=NC1(C)CC1 | true | CCCCC1(C)CC1 | C1CC1 | 113.16 | 33.14 | 1.2136 | 2 | 0 |
40,310 | 2.87289 | 1.20317 | 1.0089 | 0.16 | 88.97 | -0.2496 | 0.0969 | 0.3465 | 1,300.2197 | 0.206213 | -351.113188 | -351.104224 | -351.103279 | -351.147158 | 35.39 | C1CC1C1(CC1)C1CC1 | C1CC1C1(C2CC2)CC1 | false | C1CC1C1(C2CC2)CC1 | C1CC1C1(C2CC2)CC1 | 122.211 | 37.115 | 2.5866 | 0 | 0 |
16,420 | 3.43289 | 2.15595 | 1.72575 | 0.3174 | 70.46 | -0.2098 | 0.0808 | 0.2905 | 835.0804 | 0.167844 | -365.023072 | -365.016238 | -365.015294 | -365.053622 | 27.768 | CC1COC2CN1C2 | CC1COC2CN1C2 | true | CC1CCC2CC1C2 | C1CN2CC(C2)O1 | 113.16 | 30.775 | 0.0893 | 2 | 0 |
127,623 | 3.55692 | 1.70641 | 1.16167 | 2.9342 | 67.2 | -0.2572 | -0.0642 | 0.193 | 960.427 | 0.090747 | -448.882507 | -448.875484 | -448.87454 | -448.915589 | 25.154 | CN1N=CC2=C1N=NO2 | Cn1ncc2onnc21 | false | CC1CCC2CCCC12 | c1n[nH]c2nnoc12 | 124.103 | 28.57 | -0.0437 | 5 | 0 |
116,929 | 6.98291 | 0.48595 | 0.47814 | 0.0547 | 98.09 | -0.2356 | 0.0581 | 0.2937 | 2,424.1742 | 0.205234 | -351.130057 | -351.119637 | -351.118693 | -351.168224 | 37.172 | CCCC#CC1CCC1 | CCCC#CC1CCC1 | true | CCCCCC1CCC1 | C1CCC1 | 122.211 | 40.025 | 2.59 | 0 | 0 |
37,469 | 2.73817 | 1.56689 | 1.29507 | 0.2316 | 87.47 | -0.2439 | 0.08 | 0.3239 | 1,098.9086 | 0.210022 | -351.142085 | -351.134565 | -351.133621 | -351.173778 | 31.633 | C1C2C1C1CCCCC21 | C1CCC2C(C1)C1CC21 | false | C1CCC2C(C1)C1CC21 | C1CCC2C(C1)C1CC21 | 122.211 | 37.045 | 2.4425 | 0 | 0 |
81,974 | 2.60178 | 1.64843 | 1.30513 | 2.5173 | 66.06 | -0.25 | 0.0594 | 0.3094 | 1,000.4751 | 0.149943 | -476.200011 | -476.192362 | -476.191418 | -476.231674 | 31.08 | OC1C2NC2C(O)C1O | OC1C(O)C2NC2C1O | false | CC1C(C)C2CC2C1C | C1CC2NC2C1 | 131.131 | 28.7321 | -2.5769 | 4 | 4 |
89,848 | 2.88908 | 1.32638 | 1.1687 | 3.0869 | 74.09 | -0.246 | 0.0645 | 0.3105 | 1,128.5829 | 0.172556 | -440.264464 | -440.256171 | -440.255227 | -440.297249 | 33.172 | OC1CC2(CN2)CC1O | OC1CC2(CN2)CC1O | true | CC1CC2(CC2)CC1C | C1CCC2(C1)CN2 | 129.159 | 31.9813 | -1.156 | 3 | 3 |
130,655 | 3.27938 | 1.80985 | 1.17692 | 6.4859 | 66.2 | -0.2388 | -0.0569 | 0.182 | 940.8602 | 0.092108 | -448.937998 | -448.931541 | -448.930597 | -448.968979 | 24.568 | O=C1CNC2=CN=NN12 | O=C1CNc2cnnn21 | false | CC1CCC2CCCC12 | O=C1CNc2cnnn21 | 124.103 | 29.1382 | -0.6562 | 5 | 1 |
73,925 | 2.68841 | 1.45407 | 1.02288 | 5.5739 | 79.94 | -0.2147 | -0.0367 | 0.1781 | 1,139.8914 | 0.137032 | -418.005754 | -417.997731 | -417.996787 | -418.038187 | 30.779 | NC1=C(CN2CC12)C=O | NC1=C(C=O)CN2CC12 | false | CCC1CC2CC2C1C | C1=CC2CN2C1 | 124.143 | 32.6384 | -0.9041 | 3 | 1 |
24,664 | 4.37263 | 1.12092 | 0.94841 | 1.6412 | 82.97 | -0.239 | -0.0074 | 0.2316 | 1,221.2382 | 0.13843 | -384.735 | -384.727789 | -384.726845 | -384.767127 | 27.937 | C1OC1C1=CC=CC=C1 | c1ccc(C2CO2)cc1 | false | C1CCC(C2CC2)CC1 | c1ccc(C2CO2)cc1 | 120.151 | 35.135 | 1.7579 | 1 | 0 |
23,230 | 2.68302 | 1.60672 | 1.15238 | 2.2219 | 72.4 | -0.2299 | 0.0141 | 0.244 | 1,056.4562 | 0.122683 | -437.765582 | -437.757662 | -437.756718 | -437.797859 | 30.334 | CC12C3OC(C13)C2=NO | CC12C(=NO)C3OC1C32 | false | CCC1C2CC3C2C13C | N=C1C2OC3C1C23 | 125.127 | 29.4795 | 0.2337 | 3 | 1 |
40,652 | 3.22188 | 1.17594 | 1.14729 | 2.7393 | 78.8 | -0.2256 | 0.077 | 0.3027 | 1,181.3196 | 0.172727 | -403.101138 | -403.093125 | -403.092181 | -403.134618 | 30.493 | C1OC1C1C2CCCN12 | C1CC2C(C3CO3)N2C1 | false | C1CC2C(C1)C2C1CC1 | C1CC2C(C3CO3)N2C1 | 125.171 | 33.256 | 0.2318 | 2 | 0 |
117,988 | 3.46508 | 0.73063 | 0.68906 | 0.9289 | 81.16 | -0.2534 | 0.0519 | 0.3053 | 1,697.486 | 0.178632 | -424.184136 | -424.172838 | -424.171894 | -424.221055 | 40.309 | CC(C#C)C(O)CCO | C#CC(C)C(O)CCO | false | CCCC(C)C(C)CC | 128.171 | 35.7066 | -0.001 | 2 | 2 | |
101,775 | 2.70415 | 1.12584 | 0.90341 | 4.1511 | 73.05 | -0.2337 | 0.0054 | 0.2391 | 1,336.533 | 0.169679 | -477.443542 | -477.433324 | -477.432379 | -477.479457 | 36.937 | CC(CO)OCC(N)=O | CC(CO)OCC(N)=O | true | CCC(C)CCC(C)C | 133.147 | 31.6942 | -1.1309 | 3 | 2 | |
44,068 | 3.39679 | 1.52074 | 1.41175 | 2.4201 | 69.44 | -0.2384 | -0.0279 | 0.2105 | 943.9428 | 0.124725 | -437.75477 | -437.748043 | -437.747099 | -437.785703 | 27.632 | O=C1CC23CNC2C1O3 | O=C1CC23CNC2C1O3 | true | CC1CC23CCC2C1C3 | O=C1CC23CNC2C1O3 | 125.127 | 29.0187 | -0.9314 | 3 | 1 |
77,846 | 2.1877 | 1.53993 | 1.44898 | 1.7131 | 75.6 | -0.2417 | -0.0323 | 0.2094 | 1,020.4275 | 0.122044 | -400.679438 | -400.670988 | -400.670044 | -400.712429 | 31.599 | CC1N2C(C#C)C2C1=O | C#CC1C2C(=O)C(C)N12 | false | CCC1C2C(C)C(C)C12 | O=C1CN2CC12 | 121.139 | 32.717 | -0.3564 | 2 | 0 |
77,645 | 2.17545 | 1.44282 | 1.30814 | 3.4607 | 72.49 | -0.227 | 0.0043 | 0.2313 | 1,064.8857 | 0.124719 | -434.015027 | -434.006307 | -434.005363 | -434.048199 | 32.341 | NC1C2(O)CNC12C#N | N#CC12NCC1(O)C2N | false | CCC12CCC1(C)C2C | C1NC2CC12 | 125.131 | 29.2719 | -2.07602 | 4 | 3 |
41,443 | 2.7138 | 2.23374 | 1.69599 | 1.2879 | 79.14 | -0.2104 | 0.0833 | 0.2938 | 875.5755 | 0.161474 | -385.782812 | -385.776434 | -385.77549 | -385.812986 | 27.838 | C1CC23OCC4C2CC134 | C1OC23CCC24CC3C14 | false | C1CC23CCC24CC3C14 | C1OC23CCC24CC3C14 | 122.167 | 31.947 | 1.1853 | 1 | 0 |
80,733 | 3.7136 | 1.06585 | 1.05701 | 4.271 | 79.64 | -0.2397 | 0.0297 | 0.2694 | 1,215.2667 | 0.160862 | -382.069755 | -382.061267 | -382.060322 | -382.103365 | 31.587 | CC1C2CC(CN12)C#N | CC1C2CC(C#N)CN12 | false | CCC1CC2C(C)C2C1 | C1CC2CN2C1 | 122.171 | 33.676 | 0.60258 | 2 | 0 |
28,613 | 4.20388 | 1.15483 | 0.97498 | 1.3285 | 69.48 | -0.2132 | 0.0211 | 0.2343 | 1,171.7347 | 0.113775 | -453.943628 | -453.936202 | -453.935257 | -453.976043 | 27.94 | OC1=NC=C(O1)N1CC1 | Oc1ncc(N2CC2)o1 | false | CC1CCC(C2CC2)C1 | c1ncc(N2CC2)o1 | 126.115 | 30.3808 | 0.2002 | 4 | 1 |
128,825 | 4.87558 | 0.81855 | 0.7213 | 2.5883 | 76.67 | -0.2487 | -0.0037 | 0.245 | 1,582.8681 | 0.146257 | -439.077986 | -439.068681 | -439.067737 | -439.113223 | 32.283 | COCC1=NOC(C)=C1 | COCc1cc(C)on1 | false | CCCC1CCC(C)C1 | c1cnoc1 | 127.143 | 31.953 | 1.12942 | 3 | 0 |
132,034 | 2.37297 | 1.85139 | 1.03999 | 4.1198 | 62.39 | -0.2315 | -0.0377 | 0.1938 | 1,008.6642 | 0.076999 | -521.879336 | -521.872379 | -521.871435 | -521.910943 | 26.082 | FC1=C(F)C(=N)C=CO1 | N=c1ccoc(F)c1F | false | CC1CCCC(C)C1C | N=c1ccocc1 | 131.081 | 24.4787 | 1.03727 | 2 | 1 |
93,435 | 2.86862 | 1.35373 | 0.95697 | 3.0709 | 73.64 | -0.2595 | -0.0244 | 0.2351 | 1,202.9225 | 0.149164 | -439.182373 | -439.174053 | -439.173109 | -439.21554 | 31.316 | CC1CCC(=O)NC1=O | CC1CCC(=O)NC1=O | true | CC1CCC(C)C(C)C1 | O=C1CCCC(=O)N1 | 127.143 | 31.5477 | 0.0591 | 2 | 1 |
14,218 | 4.55111 | 1.89677 | 1.68981 | 4.3152 | 64.84 | -0.2463 | 0.0042 | 0.2505 | 797.2551 | 0.118932 | -362.628118 | -362.621515 | -362.620571 | -362.658623 | 25.61 | CC12CC3C1N2C3=O | CC12CC3C(=O)N1C32 | false | CC1C2CC3(C)C1C23 | O=C1C2CC3C2N13 | 109.128 | 27.146 | -0.0106 | 1 | 0 |
123,080 | 8.30547 | 0.38342 | 0.37158 | 1.1141 | 93.4 | -0.2411 | 0.062 | 0.3031 | 2,933.9358 | 0.202511 | -388.263809 | -388.251802 | -388.250857 | -388.303851 | 39.84 | COCCCCC#CC | CC#CCCCCOC | false | CCCCCCCCC | 126.199 | 39.177 | 1.8264 | 1 | 0 | |
18,983 | 4.46032 | 2.33417 | 1.91331 | 1.2814 | 59.71 | -0.2444 | 0.0753 | 0.3197 | 704.4649 | 0.122161 | -399.719784 | -399.714365 | -399.713421 | -399.74907 | 22.315 | C1OC2C3NC2C3O1 | C1OC2C3NC2C3O1 | true | C1CC2C3CC2C3C1 | C1OC2C3NC2C3O1 | 113.116 | 25.3247 | -0.9181 | 3 | 1 |
24,503 | 4.14751 | 1.75194 | 1.23167 | 5.5774 | 71.44 | -0.2493 | -0.0494 | 0.1999 | 906.1928 | 0.094975 | -411.87038 | -411.864655 | -411.863711 | -411.900382 | 22.734 | N1C=NC2=C1C=NC=N2 | c1ncc2[nH]cnc2n1 | false | C1CCC2CCCC2C1 | c1ncc2[nH]cnc2n1 | 120.115 | 31.6837 | 0.3529 | 3 | 1 |
90,601 | 2.68264 | 1.42956 | 1.12814 | 2.3581 | 68.74 | -0.2357 | -0.0461 | 0.1896 | 1,105.1586 | 0.134114 | -458.931184 | -458.92256 | -458.921616 | -458.965232 | 31.474 | CC1OC2C1C(O)C2=O | CC1OC2C(=O)C(O)C12 | false | CC1CC2C(C)C(C)C12 | O=C1CC2COC12 | 128.127 | 28.8388 | -0.6665 | 3 | 1 |
13,157 | 4.40154 | 1.44986 | 1.20726 | 3.7283 | 59.55 | -0.2758 | -0.0909 | 0.1848 | 952.4418 | 0.094559 | -398.587848 | -398.580225 | -398.579281 | -398.621142 | 25.52 | O=C(C#N)C1CCO1 | N#CC(=O)C1CCO1 | false | CCC(C)C1CCC1 | C1COC1 | 111.1 | 24.977 | -0.13202 | 3 | 0 |
119,307 | 2.32204 | 1.17231 | 0.91639 | 3.108 | 72.33 | -0.2728 | 0.0048 | 0.2775 | 1,312.0797 | 0.146369 | -439.070086 | -439.060556 | -439.059612 | -439.105354 | 33.435 | OCCC1(CCO1)C#N | N#CC1(CCO)CCO1 | false | CCCC1(CC)CCC1 | C1COC1 | 127.143 | 30.6158 | 0.05148 | 3 | 1 |
132,814 | 2.39961 | 1.8574 | 1.04699 | 0.5697 | 64.11 | -0.2378 | -0.011 | 0.2267 | 1,022.883 | 0.090195 | -497.913682 | -497.906609 | -497.905664 | -497.945076 | 27.436 | OC1=NC=CC(O)=C1F | Oc1ccnc(O)c1F | false | CC1CCCC(C)C1C | c1ccncc1 | 129.09 | 27.5246 | 0.6319 | 3 | 2 |
19,164 | 4.14392 | 1.44217 | 1.25169 | 3.6591 | 67.39 | -0.2339 | 0.057 | 0.2908 | 1,002.4607 | 0.154363 | -381.052592 | -381.044307 | -381.043363 | -381.085749 | 30.431 | OCC1(CN1)C1CN1 | OCC1(C2CN2)CN1 | false | CCC1(C2CC2)CC1 | C1NC1C1CN1 | 114.148 | 29.6102 | -1.7075 | 3 | 3 |
38,480 | 3.5317 | 1.68319 | 1.51547 | 2.9594 | 79.24 | -0.2148 | 0.0713 | 0.286 | 930.978 | 0.16331 | -381.942298 | -381.936034 | -381.93509 | -381.972445 | 27.505 | C1N2CC11CC3NC3C21 | C1C2NC2C2N3CC12C3 | false | C1C2CC34CC(C3)C4C12 | C1C2NC2C2N3CC12C3 | 122.171 | 33.1227 | -0.5853 | 2 | 1 |
17,072 | 6.0988 | 0.95883 | 0.92798 | 1.9228 | 74.82 | -0.2415 | 0.082 | 0.3235 | 1,302.3134 | 0.177584 | -348.967147 | -348.958911 | -348.957967 | -349.001083 | 29.848 | C(C1CC1)C1COC1 | C1CC1CC1COC1 | false | C1CC(CC2CC2)C1 | C1CC1CC1COC1 | 112.172 | 31.65 | 1.4329 | 1 | 0 |
92,635 | 3.2114 | 1.3099 | 1.0179 | 1.5186 | 85.59 | -0.2331 | 0.0241 | 0.2572 | 1,221.4235 | 0.184205 | -387.082829 | -387.074696 | -387.073751 | -387.115282 | 32.183 | CC1CC2COCC=C12 | CC1CC2COCC=C12 | true | CC1CC2CCCCC12 | C1=C2CCC2COC1 | 124.183 | 36.173 | 1.599 | 1 | 0 |
114,195 | 3.658 | 1.09332 | 0.92603 | 3.3857 | 70.41 | -0.253 | -0.0497 | 0.2033 | 1,249.2877 | 0.134502 | -458.936852 | -458.928284 | -458.92734 | -458.970574 | 31.395 | OCC1CC2(CO2)C1=O | O=C1C(CO)CC12CO2 | false | CCC1CC2(CC2)C1C | O=C1CCC12CO2 | 128.127 | 28.8828 | -0.6633 | 3 | 1 |
128,326 | 3.23913 | 1.22257 | 0.89854 | 2.385 | 72.02 | -0.1888 | 0.0594 | 0.2482 | 1,257.508 | 0.137712 | -451.32995 | -451.320743 | -451.319799 | -451.363598 | 33.906 | CNC1=NNC(O)=C1N | CNc1n[nH]c(O)c1N | false | CCC1CCC(C)C1C | c1cn[nH]c1 | 128.135 | 34.2116 | -0.2608 | 4 | 4 |
34,845 | 2.68514 | 1.6364 | 1.49802 | 1.2873 | 77.08 | -0.2381 | 0.0013 | 0.2394 | 961.2349 | 0.136676 | -384.637876 | -384.630582 | -384.629638 | -384.669338 | 29.474 | C#CC1C2CC=CC1O2 | C#CC1C2C=CCC1O2 | false | CCC1C2CCCC1C2 | C1=CC2CC(C1)O2 | 120.151 | 34.741 | 0.9631 | 1 | 0 |
62,851 | 2.83107 | 1.5839 | 1.36482 | 4.4051 | 74.69 | -0.2593 | 0.0146 | 0.2738 | 1,020.9368 | 0.15959 | -423.048505 | -423.040493 | -423.039549 | -423.08059 | 31.729 | CC1(C)C2CC1C(=O)O2 | CC1(C)C2CC1C(=O)O2 | true | CC1CC2CC1C2(C)C | O=C1OC2CC1C2 | 126.155 | 31.768 | 0.9579 | 2 | 0 |
43,248 | 3.62003 | 1.69118 | 1.38497 | 4.3388 | 75.93 | -0.2348 | -0.0571 | 0.1777 | 913.4662 | 0.126305 | -400.692282 | -400.685924 | -400.68498 | -400.722816 | 26.36 | O=C1C=C2NC3CC1C23 | O=C1C=C2NC3CC1C23 | true | CC1CC2CC3CC1C23 | O=C1C=C2NC3CC1C23 | 121.139 | 31.6107 | 0.0609 | 2 | 1 |
23,538 | 2.04659 | 1.80112 | 1.07396 | 1.8744 | 71.69 | -0.2514 | -0.011 | 0.2404 | 1,076.2056 | 0.0982 | -436.550743 | -436.542635 | -436.54169 | -436.583592 | 30.293 | ON=C1C2OC2C1C#C | C#CC1C(=NO)C2OC12 | false | CCC1C(CC)C2CC12 | N=C1CC2OC12 | 123.111 | 30.2055 | -0.153 | 3 | 1 |
27,070 | 3.18588 | 1.39232 | 0.98403 | 1.145 | 75.99 | -0.1764 | 0.0234 | 0.1998 | 1,141.1717 | 0.128116 | -430.286826 | -430.27883 | -430.277885 | -430.31968 | 30.455 | NC1=C(NC=N)N=CN1 | N=CNc1nc[nH]c1N | false | CCCC1CCCC1C | c1c[nH]cn1 | 125.135 | 35.4065 | 0.01087 | 3 | 4 |
71,794 | 3.62217 | 1.65391 | 1.50659 | 0.1313 | 84.91 | -0.2506 | 0.0995 | 0.3501 | 975.7128 | 0.186203 | -349.952909 | -349.946216 | -349.945272 | -349.983391 | 29.262 | CC12CC3C4CC3C1C24 | CC12CC3C4CC3C1C42 | false | CC12CC3C4CC3C1C42 | C1C2C3CC4C2C4C13 | 120.195 | 34.791 | 1.9083 | 0 | 0 |
11,711 | 5.55333 | 1.43202 | 1.28968 | 4.8405 | 67.22 | -0.2595 | -0.0032 | 0.2563 | 946.2386 | 0.118405 | -362.635534 | -362.628269 | -362.627325 | -362.666901 | 27.217 | CC1OC2(CC12)C#N | CC1OC2(C#N)CC12 | false | CCC12CC(C)C1C2 | C1OC2CC12 | 109.128 | 26.998 | 0.68738 | 2 | 0 |
118,445 | 1.68648 | 1.50119 | 1.00932 | 3.9769 | 71.54 | -0.2437 | 0.0179 | 0.2616 | 1,281.7766 | 0.169872 | -477.43648 | -477.4262 | -477.425255 | -477.472803 | 35.701 | C[NH2+]C(COC)C([O-])=O | C[NH2+]C(COC)C(=O)[O-] | false | CCCC(CC)C(C)C | 133.147 | 28.5204 | -3.0555 | 3 | 1 | |
116,975 | 4.06667 | 0.50436 | 0.47483 | 3.8906 | 87.7 | -0.2584 | 0.0205 | 0.2788 | 2,355.0512 | 0.16861 | -403.120341 | -403.10943 | -403.108486 | -403.159921 | 36.626 | CCCC#CCOC=N | CCCC#CCOC=N | true | CCCCCCCCC | 125.171 | 37.4197 | 1.41357 | 2 | 1 | |
4,751 | 6.52424 | 1.29318 | 1.08686 | 3.1257 | 78.97 | -0.202 | 0.0165 | 0.2185 | 1,055.5507 | 0.118998 | -325.533012 | -325.5253 | -325.524356 | -325.565136 | 28.454 | CN1C=CC(=C1)C#C | C#Cc1ccn(C)c1 | false | CCC1CCC(C)C1 | c1cc[nH]c1 | 105.14 | 33.348 | 1.0064 | 1 | 0 |
73,355 | 2.32656 | 1.87723 | 1.52184 | 0.1111 | 87 | -0.2581 | 0.082 | 0.3401 | 1,029.0547 | 0.209442 | -351.176936 | -351.169302 | -351.168358 | -351.208501 | 32.299 | CC12CCC3C(CC1)C23 | CC12CCC3C(CC1)C32 | false | CC12CCC3C(CC1)C32 | C1CC2C3CCC1C23 | 122.211 | 37.045 | 2.4425 | 0 | 0 |
41,378 | 2.44898 | 1.8425 | 1.75447 | 1.4852 | 73.07 | -0.2476 | 0.0556 | 0.3033 | 920.7977 | 0.16126 | -422.982607 | -422.975484 | -422.974539 | -423.01395 | 28.805 | C1CC23COCC12CO3 | C1CC23COCC12CO3 | true | C1CC23CCC2(C1)CC3 | C1CC23COCC12CO3 | 126.155 | 31.169 | 0.5658 | 2 | 0 |
129,477 | 4.35938 | 1.05694 | 0.9319 | 2.5622 | 71.57 | -0.2391 | 0.0046 | 0.2437 | 1,225.6186 | 0.126658 | -434.120897 | -434.112895 | -434.111951 | -434.154674 | 29.419 | NC(=O)CN1C=CC=N1 | NC(=O)Cn1cccn1 | false | CC(C)CC1CCCC1 | c1cn[nH]c1 | 125.131 | 31.4214 | -0.6316 | 3 | 1 |
70,367 | 2.7389 | 1.69575 | 1.37801 | 1.1862 | 73.52 | -0.2461 | 0.0707 | 0.3168 | 990.6034 | 0.160768 | -422.999637 | -422.992241 | -422.991297 | -423.031057 | 30.277 | OC12CC1CC1OCC21 | OC12CC1CC1OCC12 | false | CC12CC1CC1CCC12 | C1C2CC2C2COC12 | 126.155 | 30.9038 | 0.1561 | 2 | 1 |
64,197 | 2.45934 | 1.39039 | 1.3186 | 2.6697 | 77.51 | -0.2469 | 0.0686 | 0.3155 | 1,123.5531 | 0.181187 | -424.191456 | -424.18235 | -424.181406 | -424.225513 | 34.395 | CC1(C)COC11COC1 | CC1(C)COC12COC2 | false | CC1(C)CCC12CCC2 | C1CC2(COC2)O1 | 128.171 | 33.283 | 0.8118 | 2 | 0 |
102,964 | 2.34783 | 0.94062 | 0.73028 | 3.1489 | 77.41 | -0.2484 | -0.0382 | 0.2102 | 1,577.7426 | 0.168973 | -440.327189 | -440.316734 | -440.31579 | -440.364519 | 35.937 | CCC(CNC=O)C=O | CCC(C=O)CNC=O | false | CCCCC(CC)CC | 129.159 | 33.9117 | -0.0425 | 2 | 1 | |
104,865 | 2.05443 | 1.50041 | 1.14882 | 1.276 | 81.84 | -0.2462 | 0.0245 | 0.2706 | 1,215.0644 | 0.194087 | -404.374755 | -404.365066 | -404.364122 | -404.409695 | 35.717 | CCC1(CC)COC=N1 | CCC1(CC)COC=N1 | true | CCC1(CC)CCCC1 | C1=NCCO1 | 127.187 | 37.757 | 1.6037 | 2 | 0 |
83,673 | 2.20501 | 1.73737 | 1.13996 | 5.6188 | 73.47 | -0.2398 | 0.0106 | 0.2505 | 1,085.8086 | 0.135908 | -417.959237 | -417.951085 | -417.950141 | -417.992267 | 29.911 | CN1C2COC2C1C#N | CN1C(C#N)C2OCC21 | false | CCC1C(C)C2CCC12 | C1OC2CNC12 | 124.143 | 30.692 | -0.40862 | 3 | 0 |
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