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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
126,997 | 3.37306 | 1.0801 | 0.82658 | 3.1565 | 68.42 | -0.2056 | 0.0107 | 0.2162 | 1,346.4192 | 0.124014 | -471.189321 | -471.180451 | -471.179507 | -471.223852 | 31.383 | CCOC1=C(O)NN=N1 | CCOc1nn[nH]c1O | false | CCCC1CCCC1C | c1c[nH]nn1 | 129.119 | 29.2165 | -0.091 | 4 | 2 |
6,552 | 3.02527 | 1.49137 | 1.35713 | 1.6819 | 78.14 | -0.2541 | 0.0777 | 0.3317 | 1,076.4398 | 0.197588 | -350.196555 | -350.186809 | -350.185865 | -350.230462 | 36.548 | CC1OC1C(C)(C)C | CC1OC1C(C)(C)C | true | CC1CC1C(C)(C)C | C1CO1 | 114.188 | 33.79 | 1.8198 | 1 | 0 |
73,256 | 2.48519 | 1.7909 | 1.44542 | 1.7231 | 72.21 | -0.2502 | 0.0197 | 0.2699 | 977.1996 | 0.148929 | -439.08136 | -439.073661 | -439.072716 | -439.113463 | 29.584 | CC12COC1COC=N2 | CC12COC1COC=N2 | true | CC12CCCCC1CC2 | C1=NC2COC2CO1 | 127.143 | 32.589 | 0.2024 | 3 | 0 |
83,458 | 2.72391 | 1.33595 | 1.07956 | 3.4221 | 80.67 | -0.2378 | 0.0277 | 0.2655 | 1,187.7791 | 0.171161 | -403.148536 | -403.139631 | -403.138687 | -403.182343 | 33.54 | CC1C2CCC12NC=O | CC1C2CCC12NC=O | true | CCCC12CCC1C2C | C1CC2CC12 | 125.171 | 33.8187 | 0.5309 | 1 | 1 |
29,047 | 2.82643 | 1.64818 | 1.04109 | 3.4493 | 83.96 | -0.2253 | -0.0649 | 0.1603 | 1,069.6611 | 0.115395 | -416.861144 | -416.853821 | -416.852876 | -416.892928 | 28.27 | NC1=CC=NC=CC1=O | Nc1ccnccc1=O | false | CC1CCCCCC1C | O=c1cccncc1 | 122.127 | 34.9194 | 0.024 | 3 | 1 |
88,317 | 4.10556 | 0.83961 | 0.80468 | 1.6971 | 77.89 | -0.2722 | -0.0234 | 0.2488 | 1,484.8939 | 0.146423 | -439.113364 | -439.104068 | -439.103124 | -439.148295 | 33.098 | CC1CC1C(=O)OC=N | CC1CC1C(=O)OC=N | true | CCCC(C)C1CC1C | C1CC1 | 127.143 | 32.1467 | 0.79267 | 3 | 1 |
118,406 | 1.90508 | 1.02002 | 0.70492 | 1.4202 | 82.97 | -0.2413 | 0.0258 | 0.2671 | 1,684.3011 | 0.191488 | -441.488662 | -441.477356 | -441.476411 | -441.527067 | 39.074 | CCOC(CO)=NCC | CCN=C(CO)OCC | false | CCCC(CC)CCC | 131.175 | 36.6878 | 0.4336 | 3 | 1 | |
87,086 | 4.70794 | 0.70006 | 0.67725 | 4.6875 | 80.29 | -0.263 | -0.0546 | 0.2084 | 1,594.8163 | 0.0988 | -436.643217 | -436.634311 | -436.633367 | -436.67719 | 32.29 | OC1CC1(O)C#CC#N | N#CC#CC1(O)CC1O | false | CCCCC1(C)CC1C | C1CC1 | 123.111 | 28.9626 | -0.99092 | 3 | 2 |
95,051 | 2.30846 | 1.94615 | 1.26007 | 2.696 | 72.56 | -0.2619 | 0.0216 | 0.2835 | 1,019.1975 | 0.14897 | -439.096249 | -439.088586 | -439.087642 | -439.128378 | 29.681 | CC1OCC2OC(=N)C12 | CC1OCC2OC(=N)C12 | true | CC1CCC2CC(C)C12 | N=C1OC2COCC12 | 127.143 | 31.5037 | 0.39737 | 3 | 1 |
29,696 | 2.36801 | 1.61852 | 0.97819 | 1.9766 | 76.16 | -0.1824 | 0.0407 | 0.2232 | 1,191.382 | 0.147727 | -435.310098 | -435.300339 | -435.299395 | -435.344647 | 34.932 | CN1C(C)=NC(O)=C1N | Cc1nc(O)c(N)n1C | false | CC1CC(C)C(C)C1C | c1c[nH]cn1 | 127.147 | 34.0222 | 0.01632 | 4 | 2 |
117,033 | 4.25973 | 0.79347 | 0.702 | 3.8795 | 68.61 | -0.2442 | -0.1177 | 0.1264 | 1,575.3929 | 0.121538 | -475.06365 | -475.053693 | -475.052749 | -475.100768 | 33.087 | CCNC(=O)C(=O)C=O | CCNC(=O)C(=O)C=O | true | CCCC(C)C(C)CC | 129.115 | 29.7547 | -1.1095 | 3 | 1 | |
105,789 | 2.65293 | 1.2566 | 1.12527 | 2.4722 | 71.76 | -0.2596 | -0.0358 | 0.2238 | 1,161.0442 | 0.159308 | -460.170681 | -460.161883 | -460.160939 | -460.204631 | 32.415 | OCC1(CCOC1)C=O | O=CC1(CO)CCOC1 | false | CCC1(CC)CCCC1 | C1CCOC1 | 130.143 | 31.0188 | -0.4157 | 3 | 1 |
111,039 | 2.53725 | 1.20779 | 0.9803 | 2.7871 | 84.53 | -0.2436 | -0.0269 | 0.2167 | 1,304.2282 | 0.182043 | -387.052787 | -387.043819 | -387.042874 | -387.087148 | 33.574 | CCC1C2CC1(C2)C=O | CCC1C2CC1(C=O)C2 | false | CCC1C2CC1(CC)C2 | C1C2CC1C2 | 124.183 | 35.002 | 1.6215 | 1 | 0 |
6,104 | 3.84575 | 0.84947 | 0.73294 | 0 | 89.43 | -0.2964 | 0.0826 | 0.379 | 1,680.6032 | 0.244479 | -315.494298 | -315.483261 | -315.482316 | -315.530803 | 40.343 | CC(C)CCC(C)C | CC(C)CCC(C)C | true | CC(C)CCC(C)C | 114.232 | 38.91 | 3.0786 | 0 | 0 | |
32,643 | 4.64062 | 0.84792 | 0.77968 | 3.7156 | 86.74 | -0.2115 | 0.0366 | 0.2481 | 1,571.6454 | 0.183503 | -383.323219 | -383.313688 | -383.312744 | -383.358592 | 34.499 | CCN1C=NC(CC)=C1 | CCc1cn(CC)cn1 | false | CCC1CCC(CC)C1 | c1c[nH]cn1 | 124.187 | 37.279 | 1.4654 | 2 | 0 |
129,116 | 5.04389 | 1.38583 | 1.09464 | 1.179 | 69.77 | -0.2349 | -0.0157 | 0.2191 | 1,019.3582 | 0.104315 | -432.88937 | -432.882883 | -432.881939 | -432.920492 | 24.93 | N=C1CN2N=CC=C2O1 | N=C1Cn2nccc2O1 | false | CC1CC2CCCC2C1 | N=C1Cn2nccc2O1 | 123.115 | 30.5817 | 0.25277 | 4 | 1 |
52,646 | 1.98244 | 1.17703 | 0.82687 | 2.5322 | 73.07 | -0.2739 | -0.101 | 0.1729 | 1,374.9572 | 0.097094 | -436.668811 | -436.658707 | -436.657763 | -436.706399 | 33.146 | CC#CC(O)C(=O)C#N | CC#CC(O)C(=O)C#N | true | CCCC(C)C(C)CC | 123.111 | 30.0768 | -0.53672 | 3 | 1 | |
107,620 | 2.54052 | 1.51122 | 1.13629 | 4.065 | 75.44 | -0.2371 | 0.0563 | 0.2934 | 1,130.8242 | 0.171041 | -440.259204 | -440.2503 | -440.249356 | -440.292664 | 33.674 | CC1OCC2NC12CO | CC1OCC2NC21CO | false | CCC12CC1CCC2C | C1OCC2NC12 | 129.159 | 32.1545 | -0.892 | 3 | 2 |
123,718 | 3.59398 | 1.61703 | 1.1306 | 4.1669 | 71.72 | -0.2521 | -0.0333 | 0.2188 | 1,004.4412 | 0.114762 | -416.809888 | -416.803269 | -416.802324 | -416.840967 | 25.884 | C1C=CCC2=C1ON=N2 | C1=CCc2onnc2C1 | false | C1CCC2CCCC2C1 | C1=CCc2onnc2C1 | 122.127 | 30.846 | 0.7244 | 3 | 0 |
38,513 | 2.62532 | 2.46425 | 2.3615 | 2.2296 | 78.35 | -0.2114 | -0.0406 | 0.1708 | 763.1116 | 0.151951 | -364.734961 | -364.729527 | -364.728583 | -364.76421 | 24.972 | C1C2CC3=CC1N1C2C31 | C1=C2CC3CC1N1C2C31 | false | C1C2CC3CC1C1C2C31 | C1=C2CC3CC1N1C2C31 | 119.167 | 34.01 | 0.7714 | 1 | 0 |
55,518 | 1.48793 | 1.10634 | 0.78655 | 0.9173 | 64.09 | -0.1977 | -0.0145 | 0.1832 | 1,471.7898 | 0.105204 | -491.147261 | -491.134327 | -491.133383 | -491.190821 | 38.814 | NC(=[NH2+])CC(=O)C([O-])=O | NC(=[NH2+])CC(=O)C(=O)[O-] | false | CC(C)CC(C)C(C)C | 130.103 | 25.7508 | -4.1882 | 3 | 2 | |
127,182 | 4.2631 | 1.10033 | 0.87946 | 5.3147 | 73.91 | -0.2187 | 0.0002 | 0.2189 | 1,246.1157 | 0.126112 | -434.11023 | -434.101944 | -434.100999 | -434.145268 | 29.71 | CN(C=O)C1=NNC=C1 | CN(C=O)c1cc[nH]n1 | false | CCC(C)C1CCCC1 | c1cn[nH]c1 | 125.131 | 33.0547 | 0.0023 | 2 | 1 |
102,740 | 3.18552 | 0.91729 | 0.75254 | 3.9471 | 75.85 | -0.252 | 0.0227 | 0.2747 | 1,496.029 | 0.159194 | -419.18631 | -419.176673 | -419.175729 | -419.221691 | 34.303 | OCC(CC1CN1)C#N | N#CC(CO)CC1CN1 | false | CCC(CC)CC1CC1 | C1CN1 | 126.159 | 32.5965 | -0.51962 | 3 | 2 |
69,586 | 3.4977 | 1.30542 | 1.18536 | 1.2501 | 81.95 | -0.2183 | 0.0184 | 0.2367 | 1,109.222 | 0.159388 | -385.867495 | -385.859604 | -385.85866 | -385.899365 | 32.247 | OC12CC1C1(CC1)C=C2 | OC12C=CC3(CC3)C1C2 | false | CC12CCC3(CC3)C1C2 | C1=CC2(CC2)C2CC12 | 122.167 | 33.8638 | 1.0874 | 1 | 1 |
32,935 | 5.2798 | 0.82134 | 0.74413 | 2.5331 | 71.82 | -0.1954 | 0.055 | 0.2504 | 1,514.9187 | 0.135993 | -455.17651 | -455.167571 | -455.166627 | -455.21131 | 32.243 | CCOC1=CN=C(O)N1 | CCOc1cnc(O)[nH]1 | false | CCCC1CCC(C)C1 | c1c[nH]cn1 | 128.131 | 31.4215 | 0.514 | 3 | 2 |
60,150 | 3.95347 | 0.82445 | 0.73092 | 4.0822 | 79.66 | -0.2733 | 0.0124 | 0.2858 | 1,590.3033 | 0.18111 | -424.268817 | -424.259163 | -424.258218 | -424.3041 | 35.407 | CC(C)CC1CC(=O)O1 | CC(C)CC1CC(=O)O1 | true | CC(C)CC1CC(C)C1 | O=C1CCO1 | 128.171 | 33.952 | 1.348 | 2 | 0 |
22,448 | 2.50217 | 1.03978 | 0.80545 | 1.0677 | 79.39 | -0.2411 | -0.033 | 0.2081 | 1,420.7918 | 0.143688 | -439.004234 | -438.993724 | -438.99278 | -439.039878 | 37.679 | CC(CO)C(=NO)C#C | C#CC(=NO)C(C)CO | false | CCC(C)C(CC)CC | 127.143 | 34.3043 | 0.0782 | 3 | 2 | |
98,792 | 4.19303 | 0.91422 | 0.84108 | 2.9384 | 77.12 | -0.2483 | -0.0244 | 0.2239 | 1,396.73 | 0.159006 | -423.053521 | -423.044633 | -423.043689 | -423.088666 | 32.39 | OCC(=O)C1CC=CC1 | O=C(CO)C1CC=CC1 | false | CCC(C)C1CCCC1 | C1=CCCC1 | 126.155 | 33.9568 | 0.514 | 2 | 1 |
71,296 | 2.64445 | 1.86892 | 1.41473 | 1.4976 | 80.9 | -0.2229 | 0.0856 | 0.3085 | 1,007.5375 | 0.184558 | -387.075386 | -387.067859 | -387.066915 | -387.106697 | 31.492 | CC12CCCC3C(O1)C23 | CC12CCCC3C(O1)C32 | false | CC12CCCC3C(C1)C32 | C1CC2OC3C(C1)C23 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
123,774 | 4.32444 | 1.32557 | 1.1121 | 3.1689 | 80.63 | -0.2267 | 0.032 | 0.2587 | 1,090.7426 | 0.138686 | -380.836777 | -380.829669 | -380.828725 | -380.868615 | 27.603 | C1CC11CN2N=CC=C12 | c1cc2n(n1)CC21CC1 | false | C1CC2CC3(CC3)C2C1 | c1cc2n(n1)CC21CC1 | 120.155 | 33.139 | 0.9283 | 2 | 0 |
27,760 | 2.12398 | 1.92567 | 1.02966 | 3.0463 | 77.58 | -0.1843 | 0.0415 | 0.2258 | 1,133.0573 | 0.137179 | -418.01906 | -418.010744 | -418.009799 | -418.052638 | 30.354 | CC1=NC(O)=C2CCN12 | Cc1nc(O)c2n1CC2 | false | CC1CC(C)C2CCC12 | c1ncn2c1CC2 | 124.143 | 32.3328 | 0.45322 | 3 | 1 |
92,801 | 2.81398 | 1.64474 | 1.30794 | 0.4425 | 87.98 | -0.2198 | 0.023 | 0.2427 | 1,058.7885 | 0.18436 | -349.912993 | -349.905317 | -349.904373 | -349.944738 | 31.602 | CC1CC=C2C3CC3C12 | CC1CC=C2C3CC3C21 | false | CC1CCC2C3CC3C12 | C1=C2C(CC1)C1CC21 | 120.195 | 36.951 | 2.2185 | 0 | 0 |
107,837 | 3.34008 | 1.49785 | 1.29062 | 1.8765 | 69.94 | -0.237 | 0.076 | 0.313 | 1,009.2451 | 0.149225 | -439.028959 | -439.021608 | -439.020663 | -439.060698 | 29.279 | OCC12CN3C(CO1)C23 | OCC12CN3C(CO1)C32 | false | CCC12CCC3C(C1)C32 | C1OC2CN3C1C23 | 127.143 | 30.0508 | -1.1859 | 3 | 1 |
109,139 | 4.27494 | 0.9518 | 0.78978 | 5.0678 | 75.4 | -0.236 | 0.0194 | 0.2554 | 1,392.6491 | 0.148245 | -439.125889 | -439.116813 | -439.115869 | -439.160887 | 32.368 | OCC1=CCC(=O)NC1 | O=C1CC=C(CO)CN1 | false | CCC1CCC(C)CC1 | O=C1CC=CCN1 | 127.143 | 32.7955 | -0.575 | 2 | 2 |
6,763 | 7.25167 | 0.64153 | 0.60026 | 1.2196 | 72.53 | -0.2428 | -0.0082 | 0.2346 | 1,824.4937 | 0.173815 | -386.163111 | -386.152722 | -386.151778 | -386.200111 | 35.024 | CC(=O)CCCCO | CC(=O)CCCCO | true | CCCCCC(C)C | 116.16 | 31.6178 | 0.738 | 2 | 1 | |
95,438 | 2.60967 | 1.39525 | 0.96851 | 14.4512 | 76.99 | -0.1743 | -0.0162 | 0.1581 | 1,200.4065 | 0.148863 | -439.067423 | -439.058781 | -439.057837 | -439.10134 | 31.741 | CC1[NH2+]CC=C1C([O-])=O | CC1[NH2+]CC=C1C(=O)[O-] | false | CC(C)C1CCCC1C | C1=CC[NH2+]C1 | 127.143 | 29.3444 | -2.3718 | 2 | 1 |
28,416 | 3.03006 | 1.31341 | 0.92251 | 1.8846 | 84.6 | -0.1816 | 0.0089 | 0.1906 | 1,238.5692 | 0.148693 | -402.02252 | -402.013951 | -402.013007 | -402.055048 | 33.68 | CC1=CC(O)=CC=C1N | Cc1cc(O)ccc1N | false | CC1CCC(C)C(C)C1 | c1ccccc1 | 123.155 | 37.2562 | 1.28282 | 2 | 2 |
96,048 | 2.77356 | 1.12821 | 0.89621 | 3.3692 | 72.74 | -0.2596 | 0.0036 | 0.2632 | 1,308.8166 | 0.1585 | -460.190183 | -460.180983 | -460.180039 | -460.225856 | 32.327 | CC1COCC1OC=O | CC1COCC1OC=O | true | CCCC1CCCC1C | C1CCOC1 | 130.143 | 30.92 | 0.1943 | 3 | 0 |
32,979 | 3.20547 | 1.0087 | 0.81963 | 2.6301 | 78.13 | -0.2149 | 0.0305 | 0.2454 | 1,396.0657 | 0.160241 | -419.239539 | -419.230196 | -419.229251 | -419.274683 | 33.067 | CN1C=NC=C1CCO | Cn1cncc1CCO | false | CCCC1CCCC1C | c1c[nH]cn1 | 126.159 | 33.9978 | -0.0451 | 3 | 1 |
91,538 | 2.98979 | 1.31972 | 1.09022 | 1.7138 | 82.56 | -0.2381 | 0.0843 | 0.3224 | 1,203.4162 | 0.182099 | -387.047499 | -387.038847 | -387.037903 | -387.080827 | 33.58 | CC1CC2OC12C1CC1 | CC1CC2OC12C1CC1 | true | CC1CC2CC12C1CC1 | C1CC1C12CCC1O2 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
6,425 | 3.73515 | 1.53049 | 1.31192 | 3.5383 | 68.12 | -0.2515 | 0.022 | 0.2735 | 951.9095 | 0.11681 | -362.653786 | -362.645743 | -362.644798 | -362.686082 | 30.115 | CC1(CC(=O)N1)C#C | C#CC1(C)CC(=O)N1 | false | CCC1(C)CC(C)C1 | O=C1CCN1 | 109.128 | 29.9977 | -0.1018 | 1 | 1 |
46,856 | 2.51218 | 1.82181 | 1.26168 | 5.2733 | 71.45 | -0.252 | -0.0564 | 0.1956 | 991.171 | 0.125854 | -437.897921 | -437.890584 | -437.88964 | -437.929922 | 28.304 | N=C1OCC2CC2C1=O | N=C1OCC2CC2C1=O | true | CC1CCC2CC2C1C | N=C1OCC2CC2C1=O | 125.127 | 30.2827 | 0.19907 | 3 | 1 |
118,672 | 2.81653 | 0.74272 | 0.61375 | 2.3156 | 77.15 | -0.2469 | -0.0187 | 0.2282 | 1,822.8516 | 0.178688 | -461.351383 | -461.340065 | -461.339121 | -461.3894 | 37.962 | COCC(CCO)C=O | COCC(C=O)CCO | false | CCCC(CC)CCC | 132.159 | 33.1328 | -0.1697 | 3 | 1 | |
2,684 | 6.23053 | 1.13497 | 1.05078 | 2.8623 | 68.65 | -0.2422 | 0.0325 | 0.2747 | 1,177.681 | 0.158206 | -326.97667 | -326.967955 | -326.967011 | -327.01049 | 30.067 | CCOC=NCC | CCN=COCC | false | CCCCCCC | 101.149 | 30.659 | 1.0711 | 2 | 0 | |
37,910 | 3.07895 | 1.90433 | 1.4324 | 1.4841 | 82.37 | -0.22 | -0.0254 | 0.1946 | 927.8053 | 0.150038 | -364.736441 | -364.729774 | -364.72883 | -364.766955 | 28.154 | C1N2C3CC=CC=C1C23 | C1=CCC2C3C(=C1)CN23 | false | C1CCC2C3CC(C1)C23 | C1=CCC2C3C(=C1)CN23 | 119.167 | 36.122 | 0.9391 | 1 | 0 |
86,446 | 1.88987 | 1.58846 | 0.91145 | 3.2656 | 84.71 | -0.252 | 0.0264 | 0.2784 | 1,335.9277 | 0.194709 | -404.388252 | -404.378969 | -404.378025 | -404.422125 | 35.514 | CC1CC(C)OC(=N)C1 | CC1CC(=N)OC(C)C1 | false | CC1CC(C)CC(C)C1 | N=C1CCCCO1 | 127.187 | 36.6717 | 1.79867 | 2 | 1 |
113,077 | 2.19464 | 1.10899 | 0.86322 | 1.5801 | 89.32 | -0.2372 | 0.0825 | 0.3197 | 1,520.0055 | 0.2276 | -389.492984 | -389.482177 | -389.481232 | -389.529731 | 39.524 | CCC1OC(CC)C1C | CCC1OC(CC)C1C | true | CCC1CC(CC)C1C | C1COC1 | 128.215 | 38.407 | 2.2099 | 1 | 0 |
18,407 | 3.21273 | 2.10705 | 1.42868 | 1.7208 | 67 | -0.2431 | 0.0834 | 0.3265 | 882.9739 | 0.155714 | -384.922021 | -384.915116 | -384.914172 | -384.952945 | 27.176 | C1CC2OC2CCO1 | C1CC2OC2CCO1 | true | C1CCC2CC2CC1 | C1CC2OC2CCO1 | 114.144 | 28.714 | 0.5642 | 2 | 0 |
7,482 | 3.68459 | 1.51222 | 1.44292 | 3.5137 | 64.57 | -0.2536 | 0.0206 | 0.2742 | 935.9809 | 0.141297 | -401.001943 | -400.993569 | -400.992625 | -401.035241 | 29.75 | CC1(COC1)NC=O | CC1(NC=O)COC1 | false | CCCC1(C)CCC1 | C1COC1 | 115.132 | 28.4237 | -0.4787 | 2 | 1 |
82,266 | 3.20663 | 1.39313 | 1.0807 | 3.9098 | 77.4 | -0.2547 | -0.0498 | 0.2049 | 1,087.7198 | 0.125485 | -400.758183 | -400.75044 | -400.749496 | -400.790475 | 29.589 | OC1C2CC2C=C1C#N | N#CC1=CC2CC2C1O | false | CCC1CC2CC2C1C | C1=CC2CC2C1 | 121.139 | 31.2998 | 0.44698 | 2 | 1 |
14,230 | 4.83383 | 1.70728 | 1.5115 | 1.7362 | 75.28 | -0.2187 | 0.085 | 0.3037 | 915.9367 | 0.165872 | -327.859253 | -327.851918 | -327.850974 | -327.890191 | 29.211 | CC1C2C3N1CC23C | CC1C2C3N1CC23C | true | CC1C2CC3(C)C1C23 | C1C2C3CN1C23 | 109.172 | 31.553 | 0.7088 | 1 | 0 |
53,869 | 4.23954 | 0.83945 | 0.70377 | 5.2301 | 61.14 | -0.2694 | -0.0662 | 0.2033 | 1,464.1767 | 0.087694 | -489.942657 | -489.93355 | -489.932605 | -489.978348 | 30.689 | NC(=O)C(=O)OCC#N | N#CCOC(=O)C(N)=O | false | CCCCC(C)C(C)C | 128.087 | 25.7664 | -1.46152 | 4 | 1 | |
98,348 | 3.81549 | 0.81822 | 0.73958 | 1.1662 | 70.28 | -0.2599 | -0.0451 | 0.2148 | 1,517.8395 | 0.145077 | -476.263712 | -476.25356 | -476.252616 | -476.300394 | 35.119 | CC(NC=O)C(=O)CO | CC(NC=O)C(=O)CO | true | CCCC(C)C(C)CC | 131.131 | 30.7545 | -1.3177 | 3 | 2 | |
8,692 | 2.73241 | 1.6621 | 1.32425 | 3.8102 | 60.77 | -0.2714 | 0.0207 | 0.2921 | 964.5763 | 0.12972 | -417.05005 | -417.041047 | -417.040103 | -417.083324 | 32.376 | NC(CO)(CO)C#N | N#CC(N)(CO)CO | false | CCC(C)(CC)CC | 116.12 | 26.703 | -1.80792 | 4 | 3 | |
129,480 | 4.68121 | 1.01236 | 0.89055 | 8.7198 | 66.51 | -0.2451 | -0.0015 | 0.2435 | 1,246.9401 | 0.113964 | -450.164227 | -450.155891 | -450.154947 | -450.198929 | 29.157 | NC(=O)CN1C=NN=C1 | NC(=O)Cn1cnnc1 | false | CC(C)CC1CCCC1 | c1nnc[nH]1 | 126.119 | 29.2164 | -1.2366 | 4 | 1 |
99,588 | 2.21357 | 1.21919 | 0.82753 | 3.03 | 78.8 | -0.2503 | -0.0257 | 0.2246 | 1,387.6914 | 0.154168 | -422.986616 | -422.975796 | -422.974852 | -423.023267 | 37.43 | COC(C#C)C(C)C=O | C#CC(OC)C(C)C=O | false | CCC(C)C(CC)CC | 126.155 | 34.858 | 0.4696 | 2 | 0 | |
50,168 | 3.51911 | 1.32363 | 1.17327 | 3.9267 | 78.75 | -0.2208 | -0.0347 | 0.1861 | 1,078.8299 | 0.147348 | -401.791311 | -401.783881 | -401.782937 | -401.823674 | 29.234 | O=CC1CC23CN(C2)C13 | O=CC1CC23CN(C2)C13 | true | CCC1CC23CC(C2)C13 | C1CC23CN(C2)C13 | 123.155 | 31.965 | -0.1106 | 2 | 0 |
95,511 | 2.144 | 1.56975 | 1.32736 | 1.2273 | 86.51 | -0.2434 | 0.0149 | 0.2582 | 1,140.7058 | 0.205689 | -388.31466 | -388.305171 | -388.304227 | -388.347936 | 37.64 | CC1CCC=CC1(C)O | CC1CCC=CC1(C)O | true | CC1CCCCC1(C)C | C1=CCCCC1 | 126.199 | 38.1618 | 1.7235 | 1 | 1 |
11,335 | 4.4217 | 1.38866 | 1.25728 | 3.6213 | 67.74 | -0.2405 | 0.0354 | 0.2759 | 1,018.6619 | 0.141933 | -401.011919 | -401.003623 | -401.002679 | -401.045841 | 29.396 | CN=C1CC(O)CO1 | CN=C1CC(O)CO1 | true | CCC1CCC(C)C1 | N=C1CCCO1 | 115.132 | 29.9348 | -0.2041 | 3 | 1 |
60,030 | 2.36124 | 1.07171 | 0.78335 | 3.124 | 79.7 | -0.2401 | -0.0149 | 0.2251 | 1,458.57 | 0.154691 | -423.000784 | -422.990138 | -422.989194 | -423.036982 | 37.84 | CC(O)CC(C=O)C#C | C#CC(C=O)CC(C)O | false | CCC(CC)CC(C)C | 126.155 | 34.6848 | 0.2056 | 2 | 1 | |
33,086 | 6.30404 | 0.74688 | 0.6773 | 1.4644 | 84.68 | -0.1828 | 0.0352 | 0.218 | 1,703.2068 | 0.170521 | -403.179683 | -403.170094 | -403.16915 | -403.214548 | 34.928 | CCNC1=COC(C)=C1 | CCNc1coc(C)c1 | false | CCCC1CCC(C)C1 | c1ccoc1 | 125.171 | 37.6087 | 2.01982 | 2 | 1 |
48,573 | 5.91386 | 0.94817 | 0.93835 | 2.3243 | 74.9 | -0.2564 | -0.0474 | 0.209 | 1,230.4464 | 0.109293 | -420.524507 | -420.516219 | -420.515275 | -420.55812 | 30.521 | O=CC12CC(C1)(O2)C#C | C#CC12CC(C=O)(C1)O2 | false | CCC12CC(CC)(C1)C2 | C1C2CC1O2 | 122.123 | 30.678 | 0.1201 | 2 | 0 |
69,511 | 2.43711 | 1.62292 | 1.35746 | 1.897 | 78.86 | -0.2213 | 0.0778 | 0.2991 | 1,061.7534 | 0.169881 | -403.094614 | -403.085703 | -403.084759 | -403.127398 | 34.914 | CC12CC1(O)C1NC21C | CC12NC1C1(O)CC12C | false | CC12CC1C1(C)CC21C | C1C2C1C1NC21 | 125.171 | 33.0025 | -0.1284 | 2 | 2 |
10,228 | 2.70088 | 1.17451 | 0.91679 | 2.117 | 75.17 | -0.2492 | 0.0741 | 0.3233 | 1,363.3704 | 0.198118 | -387.334314 | -387.323928 | -387.322983 | -387.370234 | 36.409 | CCCC(CO)OC | CCCC(CO)OC | true | CCCC(CC)CC | 118.176 | 32.7908 | 0.7938 | 2 | 1 | |
35,310 | 5.57112 | 0.96285 | 0.90404 | 1.0398 | 75.58 | -0.2942 | -0.0127 | 0.2815 | 1,229.8597 | 0.113752 | -379.672612 | -379.664859 | -379.663915 | -379.705181 | 28.719 | N#CC1CC2(CC12)C#N | N#CC1CC2(C#N)CC12 | false | CCC1CC2(CC)CC12 | C1CC2CC12 | 118.139 | 29.873 | 1.05976 | 2 | 0 |
126,919 | 4.97863 | 0.8073 | 0.70235 | 3.278 | 80.56 | -0.183 | 0.0521 | 0.2351 | 1,608.7314 | 0.160923 | -415.404208 | -415.394686 | -415.393742 | -415.438757 | 34.98 | CCNC1=CC(N)=NN1 | CCNc1cc(N)n[nH]1 | false | CCCC1CCC(C)C1 | c1cn[nH]c1 | 126.163 | 37.1638 | 0.4237 | 3 | 3 |
16,534 | 2.86954 | 2.24514 | 1.75616 | 1.8807 | 66.32 | -0.247 | 0.0491 | 0.2962 | 825.3321 | 0.154934 | -384.905694 | -384.898302 | -384.897358 | -384.937516 | 28.871 | OC1C(O)C2CCC12 | OC1C(O)C2CCC12 | true | CC1C(C)C2CCC12 | C1CC2CCC12 | 114.144 | 28.2276 | -0.252 | 2 | 2 |
45,568 | 3.20709 | 1.45481 | 1.25557 | 5.0915 | 70.72 | -0.2552 | 0.0578 | 0.313 | 1,038.2917 | 0.151157 | -439.163055 | -439.15567 | -439.154725 | -439.195566 | 28.518 | O=C1NC2CCCC2O1 | O=C1NC2CCCC2O1 | true | CC1CC2CCCC2C1 | O=C1NC2CCCC2O1 | 127.143 | 31.0437 | 0.6473 | 2 | 1 |
44,681 | 2.51996 | 1.79112 | 1.4054 | 2.7356 | 73.13 | -0.2293 | -0.0256 | 0.2036 | 966.826 | 0.137002 | -421.832047 | -421.824744 | -421.8238 | -421.863946 | 28.463 | O=C1CC2C=CCOC12 | O=C1CC2C=CCOC12 | true | CC1CC2CCCCC12 | O=C1CC2C=CCOC12 | 124.139 | 31.994 | 0.5304 | 2 | 0 |
67,689 | 2.44662 | 1.85694 | 1.51289 | 4.165 | 75.38 | -0.2386 | 0.0043 | 0.2429 | 962.3545 | 0.149278 | -401.952344 | -401.944912 | -401.943968 | -401.984005 | 29.331 | CC12C3CCN1C(=O)C23 | CC12C3CCN1C(=O)C32 | false | CC1C2CCC3C1C23C | O=C1C2C3CCN1C32 | 123.155 | 31.715 | 0.237 | 1 | 0 |
132,918 | 3.158 | 1.37965 | 0.96131 | 4.1701 | 71.43 | -0.1973 | -0.0417 | 0.1556 | 1,119.7319 | 0.101064 | -477.992553 | -477.984843 | -477.983899 | -478.024725 | 29.438 | NC1=COC(=N)C=C1F | N=c1cc(F)c(N)co1 | false | CC1CCC(C)C(C)C1 | N=c1cccco1 | 128.106 | 28.9331 | 0.48037 | 3 | 2 |
26,916 | 3.15474 | 1.46465 | 1.00387 | 5.5348 | 66.27 | -0.2239 | -0.0632 | 0.1607 | 1,073.7912 | 0.089122 | -489.935828 | -489.927843 | -489.926898 | -489.968665 | 29.057 | NC1=C(O)OC(=O)N=C1 | Nc1cnc(=O)oc1O | false | CC1CCC(C)C(C)C1 | O=c1nccco1 | 128.087 | 28.8502 | -0.6774 | 5 | 2 |
128,272 | 2.41969 | 1.46372 | 0.92368 | 4.3791 | 71.96 | -0.201 | 0.0379 | 0.2389 | 1,235.359 | 0.137057 | -451.353414 | -451.344197 | -451.343253 | -451.38766 | 32.586 | CNC1=NC(O)=NN1C | CNc1nc(O)nn1C | false | CCC1CC(C)CC1C | c1nc[nH]n1 | 128.135 | 32.2145 | -0.4376 | 5 | 2 |
117,385 | 2.85409 | 0.8488 | 0.69653 | 3.3984 | 79.4 | -0.2285 | 0.0379 | 0.2664 | 1,669.0082 | 0.169224 | -440.288003 | -440.277738 | -440.276794 | -440.32745 | 35.453 | COCC(=O)NC1CC1 | COCC(=O)NC1CC1 | true | CCCC(C)CC1CC1 | C1CC1 | 129.159 | 33.0407 | -0.0886 | 2 | 1 |
80,101 | 2.56623 | 1.49291 | 1.23181 | 4.4383 | 81.87 | -0.2511 | -0.0041 | 0.247 | 1,080.2335 | 0.148795 | -364.832875 | -364.824854 | -364.823909 | -364.865154 | 31.088 | CC1C2C=CCC12C#N | CC1C2C=CCC12C#N | true | CCC12CCCC1C2C | C1=CC2CC2C1 | 119.167 | 34.457 | 1.72218 | 1 | 0 |
12,171 | 3.75602 | 1.56693 | 1.2186 | 3.0838 | 57.29 | -0.2692 | -0.0101 | 0.2591 | 930.6054 | 0.081525 | -418.450271 | -418.442609 | -418.441665 | -418.482628 | 26.897 | OC1C(OC1=O)C#C | C#CC1OC(=O)C1O | false | CCC1CC(C)C1C | O=C1CCO1 | 112.084 | 24.7198 | -1.0941 | 3 | 1 |
51,855 | 3.59398 | 1.12029 | 0.88976 | 5.9472 | 62.9 | -0.2772 | -0.0196 | 0.2576 | 1,229.6558 | 0.112519 | -494.959766 | -494.951717 | -494.950773 | -494.993302 | 28.238 | O=COC1CCOC1=O | O=COC1CCOC1=O | true | CCCC1CCCC1C | O=C1CCCO1 | 130.099 | 26.513 | -0.5251 | 4 | 0 |
133,368 | 3.13861 | 1.47625 | 1.00497 | 2.5871 | 67.28 | -0.2043 | -0.0644 | 0.1399 | 1,066.3969 | 0.090933 | -490.224079 | -490.216666 | -490.215722 | -490.255979 | 28.325 | NC1=NNC(=N)C(F)=N1 | N=c1[nH]nc(N)nc1F | false | CC1CCC(C)C(C)C1 | N=c1cncn[nH]1 | 129.098 | 26.6078 | -0.99453 | 4 | 3 |
85,949 | 2.40568 | 1.43496 | 1.16651 | 0.9951 | 87.44 | -0.24 | 0.0247 | 0.2647 | 1,213.0364 | 0.2046 | -388.315795 | -388.306268 | -388.305323 | -388.349217 | 37.545 | CC1OC(C)(C)CC=C1 | CC1C=CCC(C)(C)O1 | false | CC1CCCC(C)(C)C1 | C1=CCOCC1 | 126.199 | 38.383 | 2.13 | 1 | 0 |
87,001 | 4.8745 | 0.72157 | 0.68423 | 3.7978 | 78.05 | -0.2463 | 0.0326 | 0.279 | 1,673.3307 | 0.17043 | -440.302089 | -440.292504 | -440.29156 | -440.338323 | 34.035 | CC1CC(CNC=O)O1 | CC1CC(CNC=O)O1 | true | CCCCC1CC(C)C1 | C1COC1 | 129.159 | 33.0187 | -0.0902 | 2 | 1 |
47,763 | 1.99851 | 1.67129 | 1.24116 | 2.4894 | 77.74 | -0.2184 | -0.0241 | 0.1943 | 1,090.7836 | 0.148344 | -401.930697 | -401.922272 | -401.921328 | -401.963789 | 32.199 | O=C1CCCNC1C#C | C#CC1NCCCC1=O | false | CCC1CCCCC1C | O=C1CCCNC1 | 123.155 | 34.8647 | -0.0593 | 2 | 1 |
113,554 | 2.29622 | 1.17755 | 1.16597 | 1.1579 | 86.48 | -0.2325 | 0.0781 | 0.3106 | 1,284.5545 | 0.204257 | -388.25667 | -388.246828 | -388.245884 | -388.291427 | 36.876 | COC1CC11CCC1C | COC1CC12CCC2C | false | CCC1CC12CCC2C | C1CC2(C1)CC2 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
6,963 | 2.66324 | 2.3129 | 1.68983 | 3.3076 | 59.84 | -0.2679 | 0.0042 | 0.2721 | 824.2727 | 0.130334 | -420.926835 | -420.919164 | -420.91822 | -420.958514 | 28.731 | CC1(O)CCOC1=O | CC1(O)CCOC1=O | true | CC1CCCC1(C)C | O=C1CCCO1 | 116.116 | 26.1998 | -0.3157 | 3 | 1 |
132,912 | 3.17738 | 1.37372 | 0.95955 | 3.6915 | 71.87 | -0.1982 | -0.0328 | 0.1654 | 1,116.5564 | 0.101159 | -477.996795 | -477.989165 | -477.98822 | -478.02877 | 29.642 | NC1=CC(=N)OC=C1F | N=c1cc(N)c(F)co1 | false | CC1CCC(C)C(C)C1 | N=c1cccco1 | 128.106 | 28.9331 | 0.48037 | 3 | 2 |
9,950 | 2.90631 | 1.60525 | 1.52604 | 2.8918 | 63.12 | -0.2436 | -0.0224 | 0.2212 | 925.8196 | 0.127384 | -420.866771 | -420.858014 | -420.85707 | -420.899771 | 31.584 | CC1C(O)C1(O)C=O | CC1C(O)C1(O)C=O | true | CCC1(C)C(C)C1C | C1CC1 | 116.116 | 26.1846 | -1.073 | 3 | 2 |
11,020 | 4.238 | 1.79259 | 1.51936 | 4.9958 | 57.42 | -0.2631 | 0.0067 | 0.2697 | 819.5156 | 0.107605 | -419.700471 | -419.693722 | -419.692778 | -419.73124 | 25.704 | OC12CC1C(=O)OC2 | O=C1OCC2(O)CC12 | false | CC1CCC2(C)CC12 | O=C1OCC2CC12 | 114.1 | 24.0158 | -0.7058 | 3 | 1 |
121,520 | 3.46933 | 0.60165 | 0.5379 | 5.5499 | 79.53 | -0.2452 | -0.0376 | 0.2076 | 2,026.523 | 0.145858 | -439.075034 | -439.064734 | -439.06379 | -439.113008 | 35.123 | CC[NH2+]CC#CC([O-])=O | CC[NH2+]CC#CC(=O)[O-] | false | CCCCCCC(C)C | 127.143 | 30.1164 | -2.677 | 2 | 1 | |
45,613 | 3.96567 | 1.11612 | 0.92909 | 3.0834 | 73.09 | -0.2333 | -0.0136 | 0.2196 | 1,226.7136 | 0.125688 | -434.067137 | -434.059406 | -434.058461 | -434.099816 | 28.898 | N=C1CN=C(N1)C1CO1 | N=C1CN=C(C2CO2)N1 | false | CC1CCC(C2CC2)C1 | N=C1CN=C(C2CO2)N1 | 125.131 | 32.9044 | -0.63583 | 3 | 2 |
74,751 | 3.49509 | 1.57386 | 1.42764 | 3.3061 | 70.79 | -0.235 | 0.0016 | 0.2366 | 956.5861 | 0.136952 | -421.791411 | -421.78457 | -421.783626 | -421.822424 | 27.801 | CC1=CC2OC1C1OC21 | CC1=CC2OC1C1OC21 | true | CC1CC2CC1C1CC21 | C1=CC2OC1C1OC21 | 124.139 | 31.079 | 0.4811 | 2 | 0 |
34,527 | 3.99171 | 1.32785 | 1.24852 | 1.5975 | 78.77 | -0.2178 | -0.042 | 0.1759 | 1,016.552 | 0.11288 | -383.429803 | -383.422934 | -383.42199 | -383.46092 | 28.027 | C#CC1=CC2OC1C=C2 | C#CC1=CC2C=CC1O2 | false | CCC1CC2CCC1C2 | C1=CC2C=CC1O2 | 118.135 | 34.717 | 0.8832 | 1 | 0 |
68,556 | 2.43424 | 1.91504 | 1.5443 | 2.5063 | 72.59 | -0.2378 | 0.0063 | 0.2441 | 926.1768 | 0.135321 | -421.760283 | -421.752816 | -421.751872 | -421.791678 | 30.209 | OC12CC(C=C1)C21CO1 | OC12C=CC(C1)C21CO1 | false | CC12CCC(C1)C21CC1 | C1=CC2CC1C21CO1 | 124.139 | 30.8798 | 0.0762 | 2 | 1 |
102,173 | 2.35955 | 1.09566 | 0.80027 | 3.7422 | 83.17 | -0.2601 | 0.0342 | 0.2943 | 1,477.9224 | 0.191396 | -404.363198 | -404.35207 | -404.351126 | -404.400022 | 39.153 | COC(CC#N)C(C)C | COC(CC#N)C(C)C | true | CCCC(CC)C(C)C | 127.187 | 35.865 | 1.57108 | 2 | 0 | |
82,015 | 2.59345 | 1.4456 | 1.31969 | 2.2831 | 69.95 | -0.2382 | 0.0075 | 0.2458 | 1,024.2135 | 0.124457 | -434.01541 | -434.006925 | -434.005981 | -434.048197 | 32.047 | NC1C2NC2C1(O)C#N | N#CC1(O)C(N)C2NC21 | false | CCC1(C)C(C)C2CC21 | C1CC2NC12 | 125.131 | 29.2499 | -2.07762 | 4 | 3 |
70,374 | 2.42963 | 1.55494 | 1.36391 | 3.9898 | 72.76 | -0.2382 | 0.0197 | 0.2579 | 1,023.9396 | 0.134823 | -417.96601 | -417.957344 | -417.956399 | -417.998781 | 33.074 | CC1(NC2CC12O)C#N | CC1(C#N)NC2CC21O | false | CCC1(C)CC2CC21C | C1NC2CC12 | 124.143 | 30.5085 | -0.62472 | 3 | 2 |
62,810 | 2.28082 | 1.52988 | 1.35344 | 1.9465 | 82.86 | -0.2393 | 0.015 | 0.2543 | 1,083.5144 | 0.156322 | -385.791016 | -385.782048 | -385.781104 | -385.824109 | 34.962 | CC1(C)C2CC1(O2)C#C | C#CC12CC(O1)C2(C)C | false | CCC12CC(C1)C2(C)C | C1C2CC1O2 | 122.167 | 34.835 | 1.1871 | 1 | 0 |
83,710 | 2.62553 | 1.70477 | 1.22063 | 3.6849 | 71.78 | -0.2423 | 0.0281 | 0.2704 | 1,036.8645 | 0.149406 | -439.116797 | -439.108936 | -439.107992 | -439.149346 | 29.961 | CC1C2OCC2NC1=O | CC1C(=O)NC2COC21 | false | CC1CC2CCC2C1C | O=C1CC2OCC2N1 | 127.143 | 30.8347 | -0.4803 | 2 | 1 |
58,338 | 1.84034 | 1.40723 | 0.93485 | 1.8249 | 80.19 | -0.2505 | -0.0534 | 0.1972 | 1,343.3666 | 0.177956 | -424.265362 | -424.254418 | -424.253474 | -424.301854 | 38.548 | CC(C)C(C=O)C(C)=O | CC(=O)C(C=O)C(C)C | false | CCC(C(C)C)C(C)C | 128.171 | 35.073 | 1.0465 | 2 | 0 | |
100,347 | 2.32279 | 1.0761 | 0.90783 | 2.6457 | 88.96 | -0.2464 | -0.0231 | 0.2234 | 1,448.599 | 0.225728 | -389.511729 | -389.500291 | -389.499346 | -389.548441 | 41.809 | CCC(C)(CC)CC=O | CCC(C)(CC)CC=O | true | CCCC(C)(CC)CC | 128.215 | 39.37 | 2.4017 | 1 | 0 | |
118,198 | 2.2386 | 1.20183 | 0.89915 | 2.7736 | 76.11 | -0.2302 | 0.0236 | 0.2538 | 1,348.3927 | 0.182327 | -457.555694 | -457.545461 | -457.544516 | -457.591478 | 37.269 | CN(CCO)CC(N)=O | CN(CCO)CC(N)=O | true | CCCC(C)CC(C)C | 132.163 | 33.7772 | -1.6042 | 3 | 2 | |
90,597 | 2.36445 | 1.49019 | 1.20966 | 3.7279 | 79.21 | -0.2339 | 0.0003 | 0.2342 | 1,143.4763 | 0.171009 | -403.146724 | -403.137958 | -403.137014 | -403.180243 | 32.895 | CC1CN2C1C(C)C2=O | CC1CN2C(=O)C(C)C12 | false | CC1CC2C(C)C(C)C12 | O=C1CC2CCN12 | 125.171 | 33.829 | 0.483 | 1 | 0 |
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