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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
100,938 | 1.76305 | 1.0113 | 0.78928 | 2.0313 | 84.96 | -0.2592 | 0.0688 | 0.328 | 1,618.8193 | 0.226315 | -426.6202 | -426.608163 | -426.607219 | -426.658032 | 42.87 | CCC(CO)C(C)CO | CCC(CO)C(C)CO | true | CCC(C)C(CC)CC | 132.203 | 37.1166 | 0.6333 | 2 | 2 | |
84,072 | 2.35917 | 1.64529 | 1.084 | 1.5514 | 71.53 | -0.2465 | -0.0645 | 0.1821 | 1,106.5399 | 0.13585 | -455.181147 | -455.172243 | -455.171299 | -455.21451 | 33.367 | CC1N=C(N)C(=O)C1O | CC1N=C(N)C(=O)C1O | true | CC1CC(C)C(C)C1C | O=C1C=NCC1 | 128.131 | 32.0982 | -1.3243 | 4 | 2 |
81,774 | 2.05113 | 1.62913 | 1.25678 | 0.2605 | 92.29 | -0.2412 | 0.0803 | 0.3215 | 1,200.1811 | 0.227387 | -352.345321 | -352.335191 | -352.334247 | -352.379002 | 40.085 | CC1C2CC2(C)C1(C)C | CC1C2CC2(C)C1(C)C | true | CC1C2CC2(C)C1(C)C | C1CC2CC12 | 124.227 | 39.159 | 2.6885 | 0 | 0 |
105,911 | 2.13403 | 1.90298 | 1.24114 | 1.0715 | 75.47 | -0.2375 | 0.0722 | 0.3096 | 1,062.4591 | 0.158558 | -422.936395 | -422.928068 | -422.927124 | -422.969324 | 31.872 | COC12C(O)C3C1CC23 | COC12C(O)C3C1CC32 | false | CCC12C(C)C3C1CC32 | C1C2C3CC2C13 | 126.155 | 30.8338 | 0.012 | 2 | 1 |
62,632 | 2.75438 | 1.9094 | 1.64783 | 1.7938 | 71.97 | -0.2377 | 0.0878 | 0.3255 | 915.3856 | 0.160157 | -423.019099 | -423.011742 | -423.010798 | -423.050313 | 30.266 | CC1(C)C2C3OC1OC23 | CC1(C)C2OC3C(O2)C31 | false | CC1(C)C2CC3C(C2)C31 | C1C2OC3C1C3O2 | 126.155 | 30.805 | 0.7661 | 2 | 0 |
75,837 | 2.55198 | 1.63129 | 1.21735 | 4.2252 | 67.28 | -0.2623 | 0.0057 | 0.268 | 1,037.46 | 0.13511 | -458.989169 | -458.980981 | -458.980037 | -459.021659 | 31.498 | CC1C(=O)OC2CC12O | CC1C(=O)OC2CC21O | false | CC1CC2CC2(C)C1C | O=C1CC2CC2O1 | 128.127 | 28.6108 | -0.3173 | 3 | 1 |
51,524 | 5.62983 | 0.72258 | 0.68001 | 3.4221 | 76.23 | -0.2493 | -0.0264 | 0.223 | 1,599.0622 | 0.132975 | -421.777045 | -421.767781 | -421.766837 | -421.812844 | 32.462 | O=CCC1CC(O1)C#C | C#CC1CC(CC=O)O1 | false | CCCC1CC(CC)C1 | C1COC1 | 124.139 | 32.792 | 0.3661 | 2 | 0 |
103,947 | 3.73253 | 0.97129 | 0.92798 | 2.0097 | 78.99 | -0.2562 | 0.0619 | 0.3182 | 1,367.3655 | 0.180139 | -424.19782 | -424.188368 | -424.187424 | -424.232084 | 36.169 | CCC1(O)CC2(CO2)C1 | CCC1(O)CC2(CO2)C1 | true | CCC1(C)CC2(CC2)C1 | C1CC2(C1)CO2 | 128.171 | 33.1578 | 0.6903 | 2 | 1 |
68,905 | 2.62892 | 1.51366 | 1.16788 | 4.3834 | 75.36 | -0.2625 | 0.013 | 0.2755 | 1,112.1262 | 0.158297 | -423.074109 | -423.065533 | -423.064589 | -423.106874 | 33.138 | CC12CC1(C)OC(=O)C2 | CC12CC(=O)OC1(C)C2 | false | CC1CC2(C)CC2(C)C1 | O=C1CC2CC2O1 | 126.155 | 31.838 | 1.102 | 2 | 0 |
25,787 | 4.40645 | 1.05017 | 0.84894 | 3.7277 | 72.37 | -0.2069 | -0.0237 | 0.1832 | 1,279.479 | 0.113378 | -454.004405 | -453.995777 | -453.994833 | -454.037846 | 31.621 | NC(=O)C1=CC(N)=CO1 | NC(=O)c1cc(N)co1 | false | CC1CCC(C(C)C)C1 | c1ccoc1 | 126.115 | 31.6383 | -0.0393 | 3 | 2 |
23,845 | 3.37764 | 2.36613 | 1.39141 | 4.4329 | 62.23 | -0.2143 | -0.034 | 0.1803 | 792.989 | 0.085898 | -418.812364 | -418.806161 | -418.805217 | -418.842699 | 23.651 | FC1=NNC=CC1=N | N=c1cc[nH]nc1F | false | CC1CCCCC1C | N=c1cc[nH]nc1 | 113.095 | 24.4004 | 0.02827 | 2 | 2 |
12,411 | 2.73389 | 1.91786 | 1.38704 | 1.6231 | 77.16 | -0.2561 | 0.0624 | 0.3185 | 1,001.5931 | 0.202174 | -350.233783 | -350.225464 | -350.22452 | -350.265782 | 32.963 | CC1CCCCC1O | CC1CCCCC1O | true | CC1CCCCC1C | C1CCCCC1 | 114.188 | 33.6388 | 1.5574 | 1 | 1 |
83,201 | 3.05832 | 1.47998 | 1.29493 | 4.0208 | 61.07 | -0.2491 | -0.0051 | 0.244 | 983.0792 | 0.112718 | -494.890984 | -494.883552 | -494.882608 | -494.923228 | 28.107 | OC1C2OCC(=O)OC12 | O=C1COC2C(O)C2O1 | false | CC1CCC2C(C)C2C1 | O=C1COC2CC2O1 | 130.099 | 25.6268 | -1.3285 | 4 | 1 |
3,560 | 5.04331 | 2.94204 | 2.89961 | 0.1781 | 66.56 | -0.2489 | 0.0989 | 0.3478 | 591.5789 | 0.152218 | -272.542567 | -272.537534 | -272.53659 | -272.570884 | 22.032 | C1C2C1C1CC2C1 | C1C2CC1C1CC21 | false | C1C2CC1C1CC21 | C1C2CC1C1CC21 | 94.157 | 27.811 | 1.6623 | 0 | 0 |
82,572 | 3.40035 | 1.33383 | 1.16403 | 2.4818 | 74.7 | -0.2405 | 0.0668 | 0.3073 | 1,109.2333 | 0.158588 | -422.958849 | -422.950718 | -422.949774 | -422.991692 | 31.02 | CC1C2OC3(COC3)C12 | CC1C2OC3(COC3)C12 | true | CC1C2CC3(CCC3)C12 | C1C2OC3(COC3)C12 | 126.155 | 31.077 | 0.4201 | 2 | 0 |
72,019 | 2.78816 | 2.03532 | 1.83893 | 1.6669 | 79.89 | -0.2231 | 0.0971 | 0.3202 | 883.8767 | 0.174552 | -365.993944 | -365.98747 | -365.986526 | -366.024205 | 28.342 | CC12CC3CC1C1C3N21 | CC12CC3CC1C1C3N12 | false | CC12CC3CC1C1C3C12 | C1C2CC3C1C1C2N31 | 121.183 | 34.034 | 0.8513 | 1 | 0 |
118,764 | 2.66749 | 1.01197 | 0.85981 | 1.9846 | 82.83 | -0.2475 | 0.0787 | 0.3262 | 1,479.8141 | 0.203661 | -425.410834 | -425.400505 | -425.399561 | -425.446331 | 38.358 | COCC1(O)CC(C)C1 | COCC1(O)CC(C)C1 | true | CCCC1(C)CC(C)C1 | C1CCC1 | 130.187 | 35.2238 | 0.7938 | 2 | 1 |
30,717 | 2.8299 | 1.17525 | 0.89949 | 1.5535 | 91.29 | -0.1862 | 0.0535 | 0.2398 | 1,392.5811 | 0.193586 | -367.271429 | -367.261043 | -367.260099 | -367.307201 | 37.705 | CCC1=C(C)C(C)=CN1 | CCc1[nH]cc(C)c1C | false | CCC1CCC(C)C1C | c1cc[nH]c1 | 123.199 | 39.6447 | 2.19394 | 0 | 1 |
94,687 | 2.42731 | 1.61455 | 1.19266 | 1.5745 | 78.32 | -0.2411 | 0.0659 | 0.307 | 1,119.7522 | 0.18135 | -424.226597 | -424.2174 | -424.216456 | -424.259683 | 35.774 | CC1OCC2(O)CC12C | CC1OCC2(O)CC12C | true | CC1CCC2(C)CC12C | C1OCC2CC12 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
76,225 | 2.56354 | 1.48896 | 1.16066 | 1.4408 | 88.03 | -0.2189 | 0.0221 | 0.241 | 1,180.7594 | 0.193805 | -367.213618 | -367.204346 | -367.203402 | -367.246863 | 36.128 | CC1C(C)=CC2NC12C | CC1=CC2NC2(C)C1C | false | CC1CC2CC2(C)C1C | C1=CC2NC2C1 | 123.199 | 38.2497 | 1.3129 | 1 | 1 |
123,458 | 5.08333 | 0.92758 | 0.82032 | 4.5002 | 70.32 | -0.2563 | -0.0099 | 0.2464 | 1,340.9254 | 0.124862 | -437.852098 | -437.844425 | -437.843481 | -437.885595 | 27.792 | C(C1CO1)C1=CON=C1 | c1nocc1CC1CO1 | false | C1CCC(CC2CC2)C1 | c1nocc1CC1CO1 | 125.127 | 29.947 | 0.6159 | 3 | 0 |
126,277 | 3.07007 | 1.29533 | 0.9854 | 2.901 | 83.64 | -0.224 | 0.034 | 0.2579 | 1,243.2422 | 0.161389 | -382.062865 | -382.054533 | -382.053589 | -382.096967 | 30.505 | CCC1=C2CCN2N=C1 | CCc1cnn2c1CC2 | false | CCC1CCC2CCC12 | c1cc2n(n1)CC2 | 122.171 | 35.309 | 1.0016 | 2 | 0 |
20,996 | 3.66324 | 1.75107 | 1.20469 | 1.745 | 73.1 | -0.1913 | 0.0386 | 0.2299 | 1,004.6071 | 0.143092 | -360.071531 | -360.062899 | -360.061955 | -360.105233 | 30.553 | CN1C=C(C)C(N)=N1 | Cc1cn(C)nc1N | false | CC1CC(C)C(C)C1 | c1cn[nH]c1 | 111.148 | 32.3574 | 0.31072 | 3 | 1 |
63,774 | 3.29409 | 1.19216 | 1.04153 | 3.5647 | 77.03 | -0.2333 | -0.0226 | 0.2108 | 1,201.2628 | 0.156682 | -422.998388 | -422.989473 | -422.988529 | -423.031839 | 33.736 | CC1(C)OC2C(C=O)C12 | CC1(C)OC2C(C=O)C21 | false | CCC1C2CC(C)(C)C12 | C1OC2CC12 | 126.155 | 31.996 | 0.6087 | 2 | 0 |
100,613 | 2.19546 | 1.28454 | 0.90351 | 3.0668 | 86.65 | -0.2262 | -0.035 | 0.1911 | 1,362.3033 | 0.168778 | -399.340972 | -399.330013 | -399.329069 | -399.377716 | 37.467 | CCN(C)C(=NC)C#N | CCN(C)C(C#N)=NC | false | CCC(C)C(CC)CC | 125.175 | 37.276 | 0.48998 | 2 | 0 | |
4,477 | 3.54077 | 1.88041 | 1.23904 | 2.0378 | 61.55 | -0.1843 | 0.0368 | 0.2211 | 925.682 | 0.10761 | -415.903644 | -415.895895 | -415.894951 | -415.935334 | 28.514 | CC1=C(O)N=C(N)O1 | Cc1oc(N)nc1O | false | CC1CC(C)C(C)C1 | c1cocn1 | 114.104 | 27.3172 | 0.27082 | 4 | 2 |
125,518 | 4.58887 | 0.91244 | 0.80417 | 1.2303 | 68.98 | -0.2738 | -0.0505 | 0.2232 | 1,377.7901 | 0.111534 | -450.12447 | -450.115767 | -450.114823 | -450.160184 | 28.887 | CC1=NN(CC=O)N=N1 | Cc1nnn(CC=O)n1 | false | CCCC1CCC(C)C1 | c1nn[nH]n1 | 126.119 | 28.618 | -0.81958 | 5 | 0 |
125,480 | 5.38602 | 1.05348 | 0.88595 | 4.0857 | 74.28 | -0.247 | -0.0997 | 0.1473 | 1,236.8584 | 0.100051 | -432.885593 | -432.877572 | -432.876628 | -432.919289 | 27.775 | CC1=NC=C(C=O)N=N1 | Cc1ncc(C=O)nn1 | false | CCC1CCC(C)CC1 | c1cnncn1 | 123.115 | 29.9515 | -0.00748 | 4 | 0 |
130,523 | 4.13932 | 1.70174 | 1.20596 | 1.9525 | 68.57 | -0.2796 | -0.0807 | 0.1988 | 905.8907 | 0.080548 | -431.690173 | -431.684379 | -431.683435 | -431.720273 | 22.672 | O1N=NC2=C1C=CN=C2 | c1cc2onnc2cn1 | false | C1CCC2CCCC2C1 | c1cc2onnc2cn1 | 121.099 | 29.599 | 0.6178 | 4 | 0 |
52,583 | 2.08992 | 1.07027 | 0.7348 | 5.128 | 81.22 | -0.2675 | 0.0227 | 0.2902 | 1,538.0394 | 0.144007 | -401.936754 | -401.925743 | -401.924799 | -401.974853 | 37.265 | CC#CC(C#N)C(C)O | CC#CC(C#N)C(C)O | true | CCCC(CC)C(C)C | 123.155 | 34.2338 | 0.53028 | 2 | 1 | |
38,172 | 2.72263 | 2.01765 | 1.33336 | 2.4719 | 72.54 | -0.2363 | 0.0025 | 0.2388 | 941.0427 | 0.138458 | -417.962436 | -417.955584 | -417.95464 | -417.993667 | 27.158 | C1N2C=NCC3OCC123 | C1=NCC2OCC23CN13 | false | C1CC2CCC23CC3C1 | C1=NCC2OCC23CN13 | 124.143 | 32.536 | -0.5185 | 3 | 0 |
128,328 | 4.89679 | 0.96001 | 0.81279 | 1.6001 | 71.96 | -0.1941 | 0.0485 | 0.2426 | 1,396.8068 | 0.137168 | -451.3455 | -451.336272 | -451.335328 | -451.379819 | 32.237 | CNC1=NNC(OC)=N1 | CNc1n[nH]c(OC)n1 | false | CCC1CCC(CC)C1 | c1nc[nH]n1 | 128.135 | 32.4814 | -0.145 | 4 | 2 |
30,218 | 3.34683 | 1.29609 | 1.00147 | 1.9824 | 88.69 | -0.1864 | 0.0546 | 0.241 | 1,242.3482 | 0.171823 | -366.028329 | -366.019543 | -366.018598 | -366.062153 | 32.709 | CC1CN2C1=CC=C2C | Cc1ccc2n1CC2C | false | CC1CC2C(C)CCC12 | c1cc2n(c1)CC2 | 121.183 | 37.584 | 1.91362 | 1 | 0 |
49,312 | 3.18422 | 1.20114 | 0.90303 | 6.1441 | 80.77 | -0.2162 | -0.0229 | 0.1933 | 1,254.9229 | 0.149657 | -439.101015 | -439.092842 | -439.091898 | -439.134052 | 30.668 | O=CC1=CNCCOC1 | O=CC1=CNCCOC1 | true | CCC1CCCCCC1 | C1=CNCCOC1 | 127.143 | 32.9687 | -0.311 | 3 | 1 |
15,690 | 3.02645 | 1.96829 | 1.39509 | 4.4567 | 64.26 | -0.2342 | 0.0107 | 0.245 | 921.0652 | 0.143741 | -401.030606 | -401.02286 | -401.021915 | -401.062908 | 28.128 | CNC1CCOC1=O | CNC1CCOC1=O | true | CCC1CCCC1C | O=C1CCCO1 | 115.132 | 28.4237 | -0.4787 | 3 | 1 |
128,848 | 6.00817 | 0.6973 | 0.6621 | 1.8467 | 70.61 | -0.2601 | -0.0263 | 0.2338 | 1,667.0751 | 0.135883 | -455.134939 | -455.126208 | -455.125264 | -455.169997 | 29.879 | COCCC1=NOC=N1 | COCCc1ncon1 | false | CCCCC1CCCC1 | c1ncon1 | 128.131 | 29.878 | 0.2585 | 4 | 0 |
37,195 | 2.82299 | 2.05064 | 1.74149 | 1.4749 | 69.63 | -0.2364 | 0.0355 | 0.2719 | 850.857 | 0.136982 | -421.706746 | -421.700261 | -421.699317 | -421.737134 | 27.183 | C1C2C1C13COC21CO3 | C1C2C1C13COC21CO3 | true | C1C2C1C13CCC21CC3 | C1C2C1C13COC21CO3 | 124.139 | 28.963 | 0.1741 | 2 | 0 |
2,166 | 3.68939 | 3.11031 | 1.79971 | 3.2035 | 52.83 | -0.2438 | 0.0095 | 0.2533 | 681.764 | 0.115622 | -361.752301 | -361.745829 | -361.744885 | -361.78268 | 23.572 | NC1CCOC1=O | NC1CCOC1=O | true | CC1CCCC1C | O=C1CCCO1 | 101.105 | 23.5514 | -0.7394 | 3 | 1 |
88,936 | 3.1168 | 0.88252 | 0.73107 | 2.002 | 73.68 | -0.2452 | -0.0943 | 0.1509 | 1,532.198 | 0.144764 | -439.078507 | -439.068736 | -439.067792 | -439.115022 | 33.792 | CC1NC1CC(=O)C=O | CC1NC1CC(=O)C=O | true | CCC(C)CC1CC1C | C1CN1 | 127.143 | 32.0737 | -0.4952 | 3 | 1 |
83,141 | 2.02469 | 1.74529 | 1.42584 | 2.1831 | 79.03 | -0.2319 | -0.0215 | 0.2105 | 1,064.1007 | 0.170376 | -403.160264 | -403.151299 | -403.150355 | -403.193617 | 33.883 | CC1N2CCC(=O)C12C | CC1N2CCC(=O)C12C | true | CC1CCC2C(C)C12C | O=C1CCN2CC12 | 125.171 | 34.197 | 0.422 | 2 | 0 |
99,089 | 4.3069 | 0.75507 | 0.74885 | 6.5564 | 75.78 | -0.2394 | 0.0166 | 0.256 | 1,591.2655 | 0.157658 | -456.397434 | -456.386765 | -456.385821 | -456.435071 | 35.808 | CNC(=O)CN(C)C=O | CNC(=O)CN(C)C=O | true | CCC(C)CC(C)CC | 130.147 | 32.7607 | -1.1794 | 2 | 1 | |
56,759 | 2.87366 | 1.26615 | 1.0285 | 1.7046 | 80.23 | -0.2331 | 0.0479 | 0.281 | 1,205.0357 | 0.157248 | -385.809739 | -385.800771 | -385.799827 | -385.843542 | 33.997 | CC(C#C)C12CC1OC2 | C#CC(C)C12COC1C2 | false | CCC(C)C12CCC1C2 | C1OC2CC12 | 122.167 | 34.787 | 1.0446 | 1 | 0 |
69,964 | 2.48693 | 1.85721 | 1.3801 | 2.4227 | 78.03 | -0.209 | 0.0711 | 0.2801 | 1,008.9233 | 0.170497 | -403.078379 | -403.07017 | -403.069226 | -403.110327 | 33.325 | CC12CCN1C1CC21O | CC12CCN1C1CC12O | false | CC12CCC1C1CC12C | C1CN2C1C1CC12 | 125.171 | 33.0828 | -0.0322 | 2 | 1 |
35,763 | 3.41516 | 1.39907 | 1.21 | 3.8032 | 71.75 | -0.2375 | 0.013 | 0.2505 | 1,032.8343 | 0.138595 | -417.970328 | -417.963184 | -417.96224 | -418.001952 | 28.05 | N#CC1COC2CN1C2 | N#CC1COC2CN1C2 | true | CCC1CCC2CC1C2 | C1CN2CC(C2)O1 | 124.143 | 30.714 | -0.40702 | 3 | 0 |
82,285 | 2.44379 | 1.88971 | 1.2016 | 2.9511 | 79.02 | -0.2202 | -0.057 | 0.1631 | 1,035.1953 | 0.148552 | -401.954179 | -401.946345 | -401.945401 | -401.986501 | 30.475 | CC1N2CC2C=CC1=O | CC1C(=O)C=CC2CN21 | false | CC1CCC2CC2C1C | O=C1C=CC2CN2C1 | 123.155 | 34.103 | 0.198 | 2 | 0 |
60,037 | 2.40575 | 1.04614 | 0.83377 | 2.432 | 74.01 | -0.2494 | -0.0516 | 0.1978 | 1,430.9836 | 0.153662 | -460.172392 | -460.161814 | -460.16087 | -460.209026 | 36.44 | CC(C)OC(C=O)C=O | CC(C)OC(C=O)C=O | true | CCC(CC)CC(C)C | 130.143 | 32.137 | 0.1778 | 3 | 0 | |
39,291 | 2.44124 | 1.93771 | 1.7156 | 0.0414 | 86.68 | -0.269 | 0.0777 | 0.3466 | 968.1984 | 0.211831 | -351.174331 | -351.167613 | -351.166669 | -351.204905 | 29.771 | C1C2CCC3CCC2C13 | C1CC2CCC3C1CC23 | false | C1CC2CCC3C1CC23 | C1CC2CCC3C1CC23 | 122.211 | 37.045 | 2.4425 | 0 | 0 |
89,073 | 4.32793 | 0.73594 | 0.68516 | 2.4984 | 80.08 | -0.2353 | 0.0828 | 0.3182 | 1,697.9162 | 0.181144 | -424.176609 | -424.167112 | -424.166168 | -424.212101 | 35.214 | OC1CC1OCC1CC1 | OC1CC1OCC1CC1 | true | CC1CC1CCC1CC1 | C1CC1COC1CC1 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
39,716 | 3.57753 | 1.78439 | 1.57471 | 3.0461 | 67.74 | -0.2467 | -0.0147 | 0.2319 | 855.0432 | 0.11416 | -416.729017 | -416.722858 | -416.721914 | -416.759375 | 25.09 | C1OC11C2C3C1N=CN23 | C1=NC2C3C(N13)C21CO1 | false | C1CC2C3C1C3C21CC1 | C1=NC2C3C(N13)C21CO1 | 122.127 | 30.378 | -0.7677 | 3 | 0 |
106,966 | 3.49041 | 1.05176 | 0.98676 | 3.0256 | 78.93 | -0.242 | 0.0718 | 0.3139 | 1,324.932 | 0.17954 | -424.197713 | -424.187993 | -424.187049 | -424.231948 | 36.913 | CCC12CC(C)(O)C1O2 | CCC12CC(C)(O)C1O2 | true | CCC12CC1C(C)(C)C2 | C1CC2OC12 | 128.171 | 33.1358 | 0.6887 | 2 | 1 |
132,087 | 2.97887 | 1.41944 | 0.96712 | 3.2776 | 70.21 | -0.2305 | -0.0648 | 0.1657 | 1,114.9179 | 0.099511 | -481.850899 | -481.843168 | -481.842224 | -481.883345 | 28.619 | CC1=C(F)C=CC(=O)O1 | Cc1oc(=O)ccc1F | false | CC1CCC(C)C(C)C1 | O=c1cccco1 | 128.102 | 29.673 | 1.08732 | 2 | 0 |
85,939 | 2.43457 | 1.2839 | 1.09173 | 1.3812 | 88.45 | -0.2358 | 0.0753 | 0.3111 | 1,305.5777 | 0.227547 | -389.522681 | -389.512388 | -389.511444 | -389.557225 | 40.019 | CC1CC(C)(C)OC1C | CC1CC(C)(C)OC1C | true | CC1CC(C)(C)CC1C | C1CCOC1 | 128.215 | 38.407 | 2.2099 | 1 | 0 |
50,183 | 2.11863 | 1.87637 | 1.29313 | 1.6579 | 74.31 | -0.2364 | -0.0257 | 0.2107 | 1,003.1016 | 0.122499 | -400.665236 | -400.656987 | -400.656043 | -400.698443 | 30.449 | O=CC1CN2C(C#C)C12 | C#CC1C2C(C=O)CN12 | false | CCC1CC2C(CC)C12 | C1CN2CC12 | 121.139 | 32.669 | -0.4989 | 2 | 0 |
65,944 | 2.21932 | 1.53267 | 1.35475 | 4.341 | 75.88 | -0.2723 | 0.007 | 0.2793 | 1,067.353 | 0.146268 | -401.929393 | -401.920621 | -401.919677 | -401.962795 | 32.773 | CC1(OCC11CC1)C#N | CC1(C#N)OCC12CC2 | false | CCC1(C)CCC12CC2 | C1CC12COC2 | 123.155 | 31.637 | 1.07908 | 2 | 0 |
81,869 | 2.86649 | 1.44989 | 1.09334 | 3.1448 | 75.21 | -0.2444 | -0.0182 | 0.2262 | 1,146.4401 | 0.157727 | -423.055712 | -423.046982 | -423.046037 | -423.088926 | 33.153 | CC1C2OC2(C)CC1=O | CC1C(=O)CC2(C)OC12 | false | CC1CC2(C)CC2C1C | O=C1CC2OC2C1 | 126.155 | 32.066 | 0.7528 | 2 | 0 |
72,287 | 2.94449 | 1.54892 | 1.28324 | 1.2721 | 81.03 | -0.2396 | 0.0788 | 0.3184 | 1,063.3461 | 0.185513 | -387.075252 | -387.067669 | -387.066725 | -387.106712 | 31.643 | OC12CC3CCCC1C23 | OC12CC3CCCC1C32 | false | CC12CC3CCCC1C32 | C1CC2CC3C(C1)C23 | 124.183 | 33.8878 | 1.1673 | 1 | 1 |
89,946 | 3.21834 | 1.30938 | 1.09454 | 3.0625 | 73.01 | -0.2572 | 0.0116 | 0.2688 | 1,102.6921 | 0.137752 | -417.980832 | -417.973082 | -417.972138 | -418.013206 | 29.996 | OC1CC2(CNC12)C#N | N#CC12CNC1C(O)C2 | false | CCC12CCC1C(C)C2 | C1CC2NCC12 | 124.143 | 30.4605 | -0.76722 | 3 | 2 |
116,968 | 12.57214 | 0.39541 | 0.38794 | 4.4625 | 91.17 | -0.2589 | 0.0261 | 0.2851 | 2,747.9735 | 0.169196 | -366.015125 | -366.004259 | -366.003314 | -366.054389 | 36.732 | CCCC#CCCC#N | CCCC#CCCC#N | true | CCCCCCCCC | 121.183 | 37.531 | 2.09368 | 1 | 0 | |
81,086 | 2.28281 | 1.5348 | 1.47746 | 2.8532 | 72.57 | -0.2527 | -0.0459 | 0.2068 | 1,000.059 | 0.122152 | -437.830031 | -437.821694 | -437.82075 | -437.863059 | 30.468 | CN1C2CC1(C=O)C2=O | CN1C2CC1(C=O)C2=O | true | CCC12CC(C1C)C2C | O=C1C2CC1N2 | 125.127 | 29.97 | -0.7891 | 3 | 0 |
87,617 | 2.7584 | 1.539 | 1.14967 | 2.2743 | 71.82 | -0.2074 | -0.0036 | 0.2038 | 1,052.7461 | 0.124543 | -437.911965 | -437.903936 | -437.902992 | -437.9444 | 30.701 | OC1CC11C=CNC1=O | O=C1NC=CC12CC2O | false | CC1CCCC12CC2C | O=C1NC=CC12CC2 | 125.127 | 30.3395 | -0.6191 | 2 | 2 |
116,741 | 4.38897 | 0.71709 | 0.62111 | 2.5689 | 72.53 | -0.2653 | -0.0979 | 0.1674 | 1,733.6707 | 0.120678 | -475.045939 | -475.036227 | -475.035283 | -475.082115 | 32.649 | CCN=COC(=O)C=O | CCN=COC(=O)C=O | true | CCCCCC(C)CC | 129.115 | 31.189 | -0.2233 | 4 | 0 | |
88,751 | 3.66679 | 1.0475 | 0.91416 | 1.7549 | 82.57 | -0.2455 | 0.0881 | 0.3336 | 1,339.7659 | 0.182326 | -387.037378 | -387.028784 | -387.02784 | -387.071041 | 33.088 | CC1CC1C1CC2OC12 | CC1CC1C1CC2OC21 | false | CC1CC1C1CC2CC21 | C1CC1C1CC2OC21 | 124.183 | 34.039 | 1.4297 | 1 | 0 |
29,531 | 3.06725 | 1.61325 | 1.07466 | 1.1221 | 71.87 | -0.1849 | 0.0296 | 0.2145 | 1,071.3782 | 0.12656 | -437.886489 | -437.878842 | -437.877898 | -437.918679 | 28.997 | NC1=COC2=C1OCC2 | Nc1coc2c1OCC2 | false | CC1CCC2CCCC12 | c1cc2c(o1)CCO2 | 125.127 | 32.3194 | 0.7967 | 3 | 1 |
49,739 | 2.58093 | 1.57418 | 1.39209 | 4.4544 | 72.35 | -0.2472 | 0.0095 | 0.2567 | 1,009.3553 | 0.149449 | -439.080731 | -439.073005 | -439.072061 | -439.113141 | 29.194 | O=CN1C2CCOCC12 | O=CN1C2CCOCC21 | false | CCC1C2CCCCC12 | C1CC2NC2CO1 | 127.143 | 30.915 | -0.3841 | 2 | 0 |
65,233 | 2.90533 | 1.23127 | 1.11027 | 3.4386 | 71.29 | -0.2579 | 0.0076 | 0.2655 | 1,157.7757 | 0.147777 | -439.08365 | -439.075152 | -439.074207 | -439.117474 | 31.399 | CC1(CN1)C1COC1=O | CC1(C2COC2=O)CN1 | false | CC1CCC1C1(C)CC1 | O=C1OCC1C1CN1 | 127.143 | 30.8567 | -0.4787 | 3 | 1 |
90,358 | 2.24946 | 1.66653 | 1.38391 | 4.186 | 72.14 | -0.2352 | 0.0019 | 0.237 | 1,026.071 | 0.14655 | -439.076606 | -439.068132 | -439.067188 | -439.109508 | 32.374 | CC12CC(=O)N1CC2O | CC12CC(=O)N1CC2O | true | CC1CC2(C)C(C)CC12 | O=C1CC2CCN12 | 127.143 | 30.7418 | -0.6481 | 2 | 1 |
94,034 | 4.62376 | 0.8631 | 0.7878 | 1.5399 | 84.36 | -0.231 | 0.0121 | 0.2431 | 1,480.7639 | 0.157352 | -385.864661 | -385.855303 | -385.854359 | -385.89956 | 34.215 | CC1OCC(CC#C)=C1 | C#CCC1=CC(C)OC1 | false | CCCC1CCC(C)C1 | C1=CCOC1 | 122.167 | 36.947 | 1.3548 | 1 | 0 |
52,383 | 4.74178 | 0.56233 | 0.51354 | 1.9942 | 71.13 | -0.253 | -0.1026 | 0.1504 | 1,997.856 | 0.131342 | -458.991203 | -458.981027 | -458.980083 | -459.028873 | 33.432 | O=CCCCC(=O)C=O | O=CCCCC(=O)C=O | true | CCCCCC(C)CC | 128.127 | 30.986 | 0.1236 | 3 | 0 | |
129,799 | 3.5396 | 1.60716 | 1.11191 | 5.1938 | 71.46 | -0.1933 | -0.0158 | 0.1775 | 999.5255 | 0.104725 | -429.035925 | -429.028864 | -429.02792 | -429.0671 | 27.501 | NC1=C2NN=NC2=CN1 | Nc1[nH]cc2nn[nH]c12 | false | CC1CCC2CCCC12 | c1[nH]cc2[nH]nnc12 | 123.119 | 32.6518 | -0.1318 | 3 | 3 |
22,656 | 4.90052 | 0.87907 | 0.79375 | 1.9704 | 72.97 | -0.232 | -0.0338 | 0.1981 | 1,386.7586 | 0.135528 | -455.109436 | -455.100739 | -455.099795 | -455.143532 | 31.547 | ON=C1CNC(C1)C=O | O=CC1CC(=NO)CN1 | false | CCC1CCC(CC)C1 | N=C1CCNC1 | 128.131 | 31.6932 | -0.6226 | 4 | 2 |
1,042 | 6.73652 | 1.9268 | 1.67619 | 3.4175 | 62.81 | -0.2142 | 0.0354 | 0.2496 | 770.3793 | 0.127282 | -304.746925 | -304.740221 | -304.739277 | -304.778331 | 24.253 | CCC1=NC=CN1 | CCc1ncc[nH]1 | false | CCC1CCCC1 | c1c[nH]cn1 | 96.133 | 27.9657 | 0.9721 | 1 | 1 |
47,900 | 2.43838 | 1.54822 | 1.09773 | 5.5471 | 79.93 | -0.2023 | 0.0027 | 0.205 | 1,129.7724 | 0.162664 | -419.245355 | -419.237003 | -419.236059 | -419.27817 | 32.28 | O=C1NCCCNC=C1 | O=C1C=CNCCCN1 | false | CC1CCCCCCC1 | O=C1C=CNCCCN1 | 126.159 | 34.7694 | -0.3904 | 2 | 2 |
122,048 | 2.46149 | 0.73721 | 0.59041 | 2.1646 | 81.26 | -0.2574 | -0.0545 | 0.2029 | 1,891.8155 | 0.178472 | -424.252125 | -424.241221 | -424.240277 | -424.289914 | 37.114 | CCCCC(C=O)C=O | CCCCC(C=O)C=O | true | CCCCC(CC)CC | 128.171 | 35.143 | 1.1906 | 2 | 0 | |
86,825 | 5.02983 | 0.70406 | 0.68723 | 3.1786 | 73.98 | -0.2395 | 0.0591 | 0.2986 | 1,649.935 | 0.159377 | -456.37066 | -456.361131 | -456.360187 | -456.406028 | 35.265 | NC(=O)NC1CC(O)C1 | NC(=O)NC1CC(O)C1 | true | CC(C)CC1CC(C)C1 | C1CCC1 | 130.147 | 31.7479 | -0.822 | 2 | 3 |
101,363 | 3.15501 | 0.97284 | 0.85492 | 0.252 | 92.34 | -0.2481 | 0.0841 | 0.3322 | 1,502.8269 | 0.228772 | -352.335822 | -352.325947 | -352.325003 | -352.370708 | 37.865 | CCC(C)C1CC2CC12 | CCC(C)C1CC2CC21 | false | CCC(C)C1CC2CC21 | C1CC2CC12 | 124.227 | 39.159 | 2.6885 | 0 | 0 |
116,480 | 3.02009 | 1.13242 | 0.8737 | 1.1543 | 88.41 | -0.2398 | 0.0149 | 0.2547 | 1,409.5729 | 0.206526 | -388.30075 | -388.29143 | -388.290486 | -388.335841 | 35.456 | CCC1OCCCC=C1 | CCC1C=CCCCO1 | false | CCC1CCCCCC1 | C1=CCOCCC1 | 126.199 | 38.405 | 2.1316 | 1 | 0 |
19,581 | 3.61006 | 2.42836 | 2.03827 | 2.9683 | 59.81 | -0.2495 | -0.0101 | 0.2394 | 697.9202 | 0.10842 | -382.495493 | -382.489784 | -382.48884 | -382.525104 | 23.144 | O=C1C2OC1C1CC21 | O=C1C2OC1C1CC21 | true | CC1C2CC1C1CC21 | O=C1C2OC1C1CC21 | 110.112 | 25.265 | -0.0274 | 2 | 0 |
116,565 | 3.41762 | 0.79513 | 0.70586 | 2.3481 | 87.31 | -0.2442 | 0.0334 | 0.2776 | 1,724.6901 | 0.192941 | -404.361023 | -404.350864 | -404.34992 | -404.397427 | 36.431 | CCN=C1CC(CC)O1 | CCN=C1CC(CC)O1 | true | CCCC1CC(CC)C1 | N=C1CCO1 | 127.187 | 37.757 | 1.6037 | 2 | 0 |
3,008 | 6.35605 | 1.75381 | 1.45297 | 3.8156 | 55.32 | -0.2609 | -0.0061 | 0.2548 | 812.7204 | 0.112743 | -361.704371 | -361.697154 | -361.69621 | -361.736093 | 25.069 | OCC(=O)N1CC1 | O=C(CO)N1CC1 | false | CCC(C)C1CC1 | C1CN1 | 101.105 | 23.6658 | -1.1791 | 2 | 1 |
50,468 | 4.33702 | 0.93412 | 0.80878 | 1.8892 | 73.65 | -0.2466 | -0.0375 | 0.2091 | 1,362.2071 | 0.148751 | -439.142026 | -439.133444 | -439.1325 | -439.176291 | 31.088 | O=CC1CCC(=O)NC1 | O=CC1CCC(=O)NC1 | true | CCC1CCC(C)CC1 | O=C1CCCCN1 | 127.143 | 31.7977 | -0.2885 | 2 | 1 |
20,360 | 6.076 | 1.41066 | 1.23717 | 3.8487 | 63.07 | -0.2591 | -0.0363 | 0.2228 | 945.2922 | 0.107721 | -378.684759 | -378.678112 | -378.677168 | -378.716803 | 24.304 | C1CC1C1=CON=N1 | c1onnc1C1CC1 | false | C1CCC(C2CC2)C1 | c1onnc1C1CC1 | 110.116 | 26.273 | 0.947 | 3 | 0 |
6,698 | 6.62975 | 0.71474 | 0.6682 | 4.0536 | 80.29 | -0.2627 | -0.0573 | 0.2054 | 1,660.5075 | 0.150635 | -347.795412 | -347.785605 | -347.784661 | -347.831835 | 33.236 | CC(C)CC#CC=O | CC(C)CC#CC=O | true | CCCCCC(C)C | 110.156 | 33.295 | 1.2348 | 1 | 0 | |
102,131 | 1.5621 | 1.16264 | 0.78878 | 2.1345 | 79.33 | -0.1538 | -0.0017 | 0.1521 | 1,477.1957 | 0.131484 | -492.272024 | -492.260567 | -492.259623 | -492.31135 | 37.389 | NC=[NH+]C(CO)C([O-])=O | NC=[NH+]C(CO)C(=O)[O-] | false | CCCC(CC)C(C)C | 132.119 | 27.0949 | -4.8352 | 3 | 3 | |
25,526 | 4.47177 | 0.88805 | 0.80051 | 2.3948 | 71.62 | -0.1998 | -0.0327 | 0.167 | 1,375.1159 | 0.111593 | -453.976061 | -453.967468 | -453.966524 | -454.010781 | 30.232 | N=C1NC=C(CC=O)O1 | N=c1[nH]cc(CC=O)o1 | false | CCCC1CCC(C)C1 | N=c1[nH]cco1 | 126.115 | 28.6814 | -0.17143 | 3 | 2 |
74,183 | 2.44141 | 1.64757 | 1.06997 | 4.5139 | 79.94 | -0.2327 | -0.0254 | 0.2074 | 1,128.6205 | 0.149313 | -401.992377 | -401.984413 | -401.983469 | -402.024759 | 31.037 | CC1=CC(=O)NC2CC12 | CC1=CC(=O)NC2CC12 | true | CC1CC(C)C2CC2C1 | O=C1C=CC2CC2N1 | 123.155 | 33.7947 | 0.451 | 1 | 1 |
122,948 | 4.03154 | 0.56735 | 0.56041 | 3.235 | 79.89 | -0.2607 | 0.0709 | 0.3316 | 2,063.9571 | 0.203073 | -462.545515 | -462.534038 | -462.533094 | -462.583527 | 39.989 | CC(CO)COCCO | CC(CO)COCCO | true | CCCCCC(C)CC | 134.175 | 34.1546 | -0.3763 | 3 | 2 | |
132,698 | 3.16368 | 1.31216 | 0.92748 | 1.0718 | 56.1 | -0.2655 | -0.043 | 0.2225 | 1,067.5189 | 0.06465 | -545.949681 | -545.943112 | -545.942167 | -545.980975 | 24.661 | FC1=CN=C(F)C=C1F | Fc1cc(F)c(F)cn1 | false | CC1CCC(C)C(C)C1 | c1ccncc1 | 133.072 | 24.111 | 1.4989 | 1 | 0 |
11,903 | 4.74611 | 1.46374 | 1.2745 | 1.9898 | 74.46 | -0.24 | 0.0104 | 0.2505 | 1,000.9067 | 0.15396 | -347.800991 | -347.793499 | -347.792555 | -347.83297 | 28.842 | CC1CC2(CO2)C=C1 | CC1C=CC2(CO2)C1 | false | CC1CCC2(CC2)C1 | C1=CC2(CC1)CO2 | 110.156 | 31.604 | 1.3514 | 1 | 0 |
20,388 | 4.91822 | 2.09046 | 1.50277 | 5.2269 | 63.41 | -0.2036 | 0.0139 | 0.2176 | 785.5654 | 0.111586 | -374.885692 | -374.879689 | -374.878745 | -374.915759 | 23.14 | C1CC2=C(N1)NN=N2 | C1Cc2nn[nH]c2N1 | false | C1CC2CCCC2C1 | C1Cc2nn[nH]c2N1 | 110.12 | 28.5764 | -0.2273 | 3 | 2 |
102,325 | 2.10223 | 0.94537 | 0.78053 | 2.0344 | 83.87 | -0.2427 | -0.0291 | 0.2137 | 1,613.6836 | 0.201522 | -425.43283 | -425.42137 | -425.420426 | -425.470557 | 39.968 | COC(CC(C)C)C=O | COC(C=O)CC(C)C | false | CCC(CC)CC(C)C | 130.187 | 36.316 | 1.2464 | 2 | 0 | |
109,086 | 3.59696 | 1.06691 | 0.93818 | 1.5302 | 84.78 | -0.2231 | 0.0338 | 0.257 | 1,321.9447 | 0.183793 | -387.089342 | -387.080801 | -387.079857 | -387.122793 | 32.756 | OCC1=CC2CCC2C1 | OCC1=CC2CCC2C1 | true | CCC1CC2CCC2C1 | C1=CC2CCC2C1 | 124.183 | 35.9998 | 1.335 | 1 | 1 |
14,453 | 3.24161 | 2.43117 | 1.96556 | 1.4978 | 71.1 | -0.2318 | 0.0993 | 0.3311 | 776.6323 | 0.155431 | -347.767619 | -347.761095 | -347.760151 | -347.797871 | 26.484 | CC12CC3C1COC23 | CC12CC3C1COC32 | false | CC12CC3C1CCC32 | C1OC2C3CC2C13 | 110.156 | 29.444 | 1.0412 | 1 | 0 |
100,735 | 2.62769 | 1.04749 | 0.8476 | 5.1269 | 75.5 | -0.2402 | 0.0237 | 0.264 | 1,420.0804 | 0.182624 | -457.570367 | -457.560167 | -457.559223 | -457.605968 | 37.278 | C[NH2+]C(C)C(N)C([O-])=O | C[NH2+]C(C)C(N)C(=O)[O-] | false | CCC(C)C(C)C(C)C | 132.163 | 30.2938 | -3.3547 | 3 | 2 | |
76,081 | 2.20793 | 1.43004 | 1.23631 | 6.3144 | 71.7 | -0.249 | 0.0092 | 0.2582 | 1,084.9201 | 0.12384 | -437.869552 | -437.860929 | -437.859984 | -437.90295 | 32.322 | [NH3+]C1C(C#C)C1C([O-])=O | C#CC1C([NH3+])C1C(=O)[O-] | false | CCC1C(C)C1C(C)C | C1CC1 | 125.127 | 27.4961 | -2.774 | 2 | 1 |
35,148 | 2.49622 | 1.32363 | 1.02715 | 3.7199 | 80.38 | -0.2609 | -0.0122 | 0.2487 | 1,153.6845 | 0.09796 | -362.338476 | -362.329631 | -362.328686 | -362.371943 | 32.646 | C#CC1(CC1C#N)C#C | C#CC1(C#C)CC1C#N | false | CCC1CC1(CC)CC | C1CC1 | 115.135 | 33.819 | 0.78268 | 1 | 0 |
53,475 | 6.46521 | 0.59736 | 0.55379 | 2.4367 | 84.55 | -0.2429 | -0.0175 | 0.2255 | 1,956.4341 | 0.13065 | -384.647368 | -384.636534 | -384.63559 | -384.686102 | 36.255 | CC#CCC(=O)CC#C | C#CCC(=O)CC#CC | false | CCCCC(C)CCC | 120.151 | 36.524 | 0.9922 | 1 | 0 | |
112,530 | 2.91994 | 1.05116 | 0.92898 | 3.0106 | 72.59 | -0.252 | 0.0073 | 0.2594 | 1,291.9965 | 0.148826 | -435.238316 | -435.229036 | -435.228092 | -435.273381 | 33.684 | NC1C(CO)NC1C#N | N#CC1NC(CO)C1N | false | CCC1CC(CC)C1C | C1CNC1 | 127.147 | 31.3859 | -1.83002 | 4 | 3 |
32,414 | 2.7326 | 1.30472 | 0.97052 | 13.7415 | 88.61 | -0.1192 | -0.022 | 0.0972 | 1,218.9144 | 0.146196 | -439.048303 | -439.038942 | -439.037997 | -439.082517 | 34.311 | CC1=C([O-])OC=C1C[NH3+] | Cc1c(C[NH3+])coc1[O-] | false | CCC1CCC(C)C1C | c1ccoc1 | 127.143 | 29.4831 | -0.59648 | 2 | 1 |
16,761 | 5.51142 | 1.47558 | 1.27316 | 3.7813 | 65.37 | -0.2269 | 0.0214 | 0.2483 | 948.8368 | 0.131893 | -379.911906 | -379.904724 | -379.90378 | -379.943311 | 27.41 | OCC1=NC2CC2N1 | OCC1=NC2CC2N1 | true | CCC1CC2CC2C1 | C1=NC2CC2N1 | 112.132 | 29.8495 | -0.8787 | 3 | 2 |
83,875 | 2.09262 | 1.83548 | 1.33679 | 1.7445 | 77.99 | -0.2454 | 0.0788 | 0.3242 | 1,072.9712 | 0.183567 | -424.217453 | -424.208973 | -424.208028 | -424.250046 | 33.22 | CC1C2OCOC(C)C12 | CC1OCOC2C(C)C12 | false | CC1CCCC2C(C)C12 | C1OCC2CC2O1 | 128.171 | 32.941 | 1.0137 | 2 | 0 |
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