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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
101,771 | 4.22956 | 0.65929 | 0.60493 | 1.2428 | 76.46 | -0.2668 | 0.0182 | 0.285 | 1,858.0215 | 0.179003 | -461.40114 | -461.389833 | -461.388889 | -461.439395 | 38.46 | CC(CO)COC(C)=O | CC(=O)OCC(C)CO | false | CCC(C)CCC(C)C | 132.159 | 32.8828 | 0.1779 | 3 | 1 | |
5,738 | 4.22812 | 2.05476 | 1.40749 | 3.0721 | 64.94 | -0.1923 | 0.0381 | 0.2303 | 830.5322 | 0.109916 | -378.720911 | -378.714506 | -378.713561 | -378.751532 | 24.231 | OC1=C2CCN2C=N1 | Oc1ncn2c1CC2 | false | CC1CCC2CCC12 | c1ncn2c1CC2 | 110.116 | 27.5958 | 0.1448 | 3 | 1 |
11,453 | 3.84248 | 1.2456 | 0.9973 | 0.2557 | 85.55 | -0.224 | 0.0337 | 0.2577 | 1,262.3708 | 0.20051 | -313.100727 | -313.091777 | -313.090833 | -313.1342 | 33.474 | CCC1CCC(C)=C1 | CCC1C=C(C)CC1 | false | CCC1CCC(C)C1 | C1=CCCC1 | 110.2 | 36.772 | 2.7527 | 0 | 0 |
37,288 | 4.34967 | 1.56177 | 1.51269 | 2.7147 | 69.45 | -0.2408 | 0.0767 | 0.3175 | 896.1032 | 0.138997 | -421.77245 | -421.766644 | -421.7657 | -421.802313 | 25.152 | C1OC2C3C4OC4C2C13 | C1OC2C3C1C2C1OC13 | false | C1C2C1C1C3CCC1C23 | C1OC2C3C1C2C1OC13 | 124.139 | 28.871 | 0.0284 | 2 | 0 |
45,012 | 2.45733 | 1.87461 | 1.2385 | 2.1327 | 67.9 | -0.2676 | -0.0311 | 0.2366 | 977.8474 | 0.11419 | -453.960359 | -453.953238 | -453.952294 | -453.992144 | 27.24 | N=C1CN2CC2C(=O)O1 | N=C1CN2CC2C(=O)O1 | true | CC1CC(C)C2CC2C1 | N=C1CN2CC2C(=O)O1 | 126.115 | 29.1797 | -0.79533 | 4 | 1 |
95,117 | 2.43315 | 1.60336 | 1.19787 | 5.446 | 72.8 | -0.2592 | 0.0166 | 0.2758 | 1,058.2093 | 0.137006 | -417.996253 | -417.988127 | -417.987183 | -418.028905 | 30.751 | OC1CCN2CC12C#N | N#CC12CN1CCC2O | false | CCC12CC1CCC2C | C1CC2CN2C1 | 124.143 | 30.5408 | -0.67102 | 3 | 1 |
27,598 | 3.77172 | 1.29872 | 0.96607 | 2.4318 | 76.8 | -0.2564 | -0.0588 | 0.1975 | 1,124.4129 | 0.090541 | -411.821118 | -411.813233 | -411.812289 | -411.853968 | 28.417 | NC1=NC(=NC=N1)C#C | C#Cc1ncnc(N)n1 | false | CCC1CCCC(C)C1 | c1ncncn1 | 120.115 | 32.1744 | -0.5649 | 4 | 1 |
65,756 | 2.61107 | 1.24238 | 1.10862 | 4.0824 | 67.05 | -0.275 | -0.0044 | 0.2706 | 1,145.7154 | 0.122386 | -475.038079 | -475.02929 | -475.028346 | -475.071921 | 31.286 | CC1(COC1=N)OC=O | CC1(OC=O)COC1=N | false | CCCC1(C)CCC1C | N=C1CCO1 | 129.115 | 29.2327 | -0.07443 | 4 | 1 |
128,372 | 2.72333 | 1.287 | 0.87965 | 2.7754 | 71.18 | -0.2393 | -0.0595 | 0.1798 | 1,246.59 | 0.112387 | -453.944421 | -453.93597 | -453.935026 | -453.977901 | 29.77 | CNC1=NOC=C1C=O | CNc1nocc1C=O | false | CCC1CCCC1CC | c1cnoc1 | 126.115 | 31.4372 | 0.5288 | 4 | 1 |
103,380 | 3.12547 | 1.40925 | 1.26948 | 1.9372 | 69.98 | -0.2501 | 0.0706 | 0.3207 | 1,051.4405 | 0.16081 | -460.131723 | -460.124025 | -460.12308 | -460.163636 | 31.336 | OCC1(O)C2CC1OC2 | OCC1(O)C2COC1C2 | false | CCC1(C)C2CCC1C2 | C1OC2CC1C2 | 130.143 | 29.8826 | -0.8715 | 3 | 2 |
131,241 | 5.56415 | 1.32396 | 1.06948 | 0.8174 | 66.04 | -0.2007 | 0.0061 | 0.2068 | 1,012.9565 | 0.092863 | -448.953136 | -448.946566 | -448.945622 | -448.983838 | 25.728 | OC1=CN2C=NNC2=N1 | Oc1cn2cn[nH]c2n1 | false | CC1CC2CCCC2C1 | c1cn2cn[nH]c2n1 | 124.103 | 29.0025 | -0.237 | 4 | 2 |
70,311 | 3.06468 | 1.63364 | 1.31973 | 1.511 | 74.86 | -0.2371 | 0.0807 | 0.3178 | 1,019.495 | 0.158954 | -422.98499 | -422.977328 | -422.976384 | -423.016637 | 31.146 | CC12CC1OC1CC1O2 | CC12CC1OC1CC1O2 | true | CC12CC3CC3CC1C2 | C1C2OC3CC3OC12 | 126.155 | 31.173 | 0.7051 | 2 | 0 |
51,534 | 4.33562 | 0.72217 | 0.66855 | 3.6533 | 77.89 | -0.2517 | -0.0332 | 0.2185 | 1,642.5162 | 0.156931 | -423.032522 | -423.023074 | -423.02213 | -423.068874 | 32.88 | O=CCC1CC(C1)C=O | O=CCC1CC(C=O)C1 | false | CCCC1CC(CC)C1 | C1CCC1 | 126.155 | 32.959 | 0.8005 | 2 | 0 |
44,385 | 3.84724 | 1.59273 | 1.44864 | 3.7164 | 68.65 | -0.2598 | 0.0245 | 0.2843 | 914.4565 | 0.126895 | -437.852869 | -437.846643 | -437.845699 | -437.883407 | 25.6 | N=C1OC2C3CC(O3)C12 | N=C1OC2C3CC(O3)C12 | true | CC1CC2C3CC(C3)C12 | N=C1OC2C3CC(O3)C12 | 125.127 | 29.3677 | 0.14977 | 3 | 1 |
120,955 | 4.23657 | 0.84078 | 0.81684 | 1.3303 | 85.47 | -0.2612 | 0.0816 | 0.3429 | 1,509.0425 | 0.208093 | -388.277319 | -388.268701 | -388.267756 | -388.310892 | 33.79 | OCCC1CC2CC1C2 | OCCC1CC2CC1C2 | true | CCCC1CC2CC1C2 | C1CC2CC1C2 | 126.199 | 36.0238 | 1.4149 | 1 | 1 |
90,579 | 3.43412 | 1.3428 | 1.03298 | 1.8988 | 80.8 | -0.2214 | -0.001 | 0.2205 | 1,168.7271 | 0.149523 | -398.12978 | -398.121692 | -398.120748 | -398.162856 | 30.202 | CC1CN2C1=NCC2=N | CC1CN2C(=N)CN=C12 | false | CC1CC2C(C)CCC12 | N=C1CN=C2CCN12 | 123.159 | 35.8987 | 0.32747 | 2 | 1 |
36,542 | 3.82603 | 1.07047 | 0.94172 | 5.5449 | 75.5 | -0.259 | -0.0474 | 0.2116 | 1,227.855 | 0.113526 | -416.835437 | -416.827547 | -416.826603 | -416.869107 | 28.213 | N#CCN=C1OCC=C1 | N#CCN=C1C=CCO1 | false | CCCCC1CCCC1 | N=C1C=CCO1 | 122.127 | 33.007 | 0.49488 | 3 | 0 |
106,388 | 3.33973 | 1.46322 | 1.27761 | 2.4844 | 73.84 | -0.25 | 0.0845 | 0.3345 | 1,043.5094 | 0.159841 | -422.965999 | -422.958502 | -422.957558 | -422.997942 | 30.146 | COC12CC(C1)C1OC21 | COC12CC(C1)C1OC12 | false | CCC12CC(C1)C1CC12 | C1C2CC1C1OC21 | 126.155 | 31.125 | 0.5626 | 2 | 0 |
57,314 | 3.00619 | 1.01556 | 0.91397 | 5.5825 | 77.77 | -0.2452 | -0.0279 | 0.2173 | 1,370.8063 | 0.167629 | -440.345407 | -440.334755 | -440.33381 | -440.382027 | 37.78 | CC(C)(C)C(=O)NC=O | CC(C)(C)C(=O)NC=O | true | CCCC(C)C(C)(C)C | 129.159 | 33.6617 | 0.3051 | 2 | 1 | |
39,870 | 3.42463 | 1.67489 | 1.53521 | 0.542 | 75.19 | -0.2126 | 0.0635 | 0.2761 | 926.8939 | 0.149025 | -401.854409 | -401.847752 | -401.846808 | -401.885186 | 27.686 | C1CC11C2OC3CN1C23 | C1C2OC3C2N1C31CC1 | false | C1C2CC3C2C1C31CC1 | C1C2OC3C2N1C31CC1 | 123.155 | 31.12 | -0.0158 | 2 | 0 |
116,673 | 2.8053 | 0.84813 | 0.69046 | 3.9123 | 85.94 | -0.2392 | -0.0162 | 0.223 | 1,691.4939 | 0.18081 | -420.439911 | -420.429258 | -420.428314 | -420.476916 | 37.062 | CCN=CN(CC)C=O | CCN=CN(C=O)CC | false | CCCCC(CC)CC | 128.175 | 37.477 | 0.5129 | 2 | 0 | |
131,094 | 3.31344 | 1.1508 | 1.06137 | 2.0812 | 69.55 | -0.2641 | -0.0268 | 0.2373 | 1,144.6345 | 0.099853 | -436.63048 | -436.622334 | -436.62139 | -436.664017 | 29.481 | OC(C#C)C1=CC=NO1 | C#CC(O)c1ccno1 | false | CCC(C)C1CCCC1 | c1cnoc1 | 123.111 | 30.2958 | 0.3412 | 3 | 1 |
127,145 | 2.64054 | 1.508 | 1.0202 | 4.6556 | 72.04 | -0.2229 | -0.0165 | 0.2064 | 1,151.6066 | 0.136317 | -451.274957 | -451.266226 | -451.265282 | -451.308245 | 32.229 | CN(C)C1=NON=C1N | CN(C)c1nonc1N | false | CC(C)C1CCCC1C | c1cnon1 | 128.135 | 33.0374 | -0.2822 | 5 | 1 |
10,499 | 2.82346 | 1.32624 | 1.01115 | 1.4876 | 81.18 | -0.2313 | 0.0508 | 0.2821 | 1,240.1154 | 0.163803 | -327.881733 | -327.872157 | -327.871213 | -327.918084 | 33.523 | CCC1(CN1)C#CC | CC#CC1(CC)CN1 | false | CCCC1(CC)CC1 | C1CN1 | 109.172 | 34.4747 | 0.7617 | 1 | 1 |
86,872 | 2.79768 | 1.32408 | 1.07939 | 4.9777 | 70 | -0.243 | -0.0427 | 0.2003 | 1,145.5889 | 0.136358 | -455.200568 | -455.19188 | -455.190936 | -455.234471 | 30.823 | CN1CC(NC1=O)C=O | CN1CC(C=O)NC1=O | false | CCC1CC(C)C(C)C1 | O=C1NCCN1 | 128.131 | 31.0137 | -0.7911 | 2 | 1 |
26,541 | 2.36437 | 1.84527 | 1.04317 | 5.8766 | 76.98 | -0.2024 | -0.0175 | 0.1849 | 1,089.5774 | 0.125898 | -437.962572 | -437.954596 | -437.953652 | -437.99509 | 30.31 | CC1=C(O)C(=O)C=CN1 | Cc1[nH]ccc(=O)c1O | false | CC1CCCC(C)C1C | O=c1cc[nH]cc1 | 125.127 | 33.4645 | 0.38892 | 2 | 2 |
99,492 | 1.84908 | 1.33688 | 0.9846 | 2.8875 | 75.98 | -0.2389 | 0.0105 | 0.2495 | 1,304.3994 | 0.144314 | -439.063428 | -439.052789 | -439.051845 | -439.099914 | 36.508 | CNC(=O)C(OC)C#C | C#CC(OC)C(=O)NC | false | CCC(C)C(CC)CC | 127.143 | 33.6967 | -0.6194 | 2 | 1 | |
82,668 | 3.09665 | 1.70499 | 1.37411 | 2.6513 | 68.16 | -0.2413 | -0.0241 | 0.2172 | 930.0112 | 0.125867 | -437.830476 | -437.823714 | -437.82277 | -437.861448 | 27.281 | OC1C2CN3C2C(=O)C13 | O=C1C2C(O)C3CN2C13 | false | CC1C2CC3C1C(C)C23 | O=C1C2CC3CN2C13 | 125.127 | 28.7858 | -1.3874 | 3 | 1 |
70,329 | 2.18379 | 1.9902 | 1.3499 | 1.4221 | 84.58 | -0.2146 | 0.0807 | 0.2953 | 1,061.3341 | 0.195037 | -367.185414 | -367.177032 | -367.176088 | -367.217543 | 34.342 | CC12CC1CN1CC21C | CC12CC1CN1CC12C | false | CC12CC1CC1CC12C | C1C2CN3CC3C12 | 123.199 | 36.192 | 1.1005 | 1 | 0 |
18,336 | 3.50691 | 2.26579 | 1.58896 | 2.8236 | 60.6 | -0.2442 | 0.0233 | 0.2676 | 789.229 | 0.121599 | -399.822338 | -399.815888 | -399.814944 | -399.8532 | 24.264 | O=C1NCC2OCC12 | O=C1NCC2OCC12 | true | CC1CCC2CCC12 | O=C1NCC2OCC12 | 113.116 | 26.2397 | -0.8688 | 2 | 1 |
111,198 | 2.68408 | 1.19827 | 0.9686 | 1.161 | 76.42 | -0.2419 | -0.0382 | 0.2037 | 1,276.0595 | 0.15734 | -422.960781 | -422.952028 | -422.951084 | -422.994813 | 32.233 | CCC1C2OC1C2C=O | CCC1C2OC1C2C=O | true | CCC1C2CC1C2CC | C1C2CC1O2 | 126.155 | 31.996 | 0.6087 | 2 | 0 |
132,212 | 1.86245 | 1.82102 | 0.92075 | 4.0204 | 66.07 | -0.2086 | -0.0047 | 0.2039 | 1,120.0529 | 0.088678 | -502.025686 | -502.018151 | -502.017206 | -502.058075 | 28.027 | FC1=CC(=N)C=C(F)N1 | N=c1cc(F)[nH]c(F)c1 | false | CC1CC(C)CC(C)C1 | N=c1cc[nH]cc1 | 130.097 | 26.5634 | 0.77237 | 1 | 2 |
19,306 | 7.73956 | 0.83504 | 0.79783 | 2.0761 | 72.95 | -0.2338 | 0.0921 | 0.3259 | 1,436.134 | 0.16496 | -365.003101 | -364.994793 | -364.993849 | -365.036889 | 29.895 | C(CN1CC1)C1CO1 | C(CN1CC1)C1CO1 | true | C1CC1CCC1CC1 | C(CN1CC1)C1CO1 | 113.16 | 30.797 | 0.0909 | 2 | 0 |
128,700 | 2.9548 | 1.30539 | 0.91587 | 0.8096 | 68.56 | -0.2087 | 0.0108 | 0.2195 | 1,242.9496 | 0.124111 | -471.184357 | -471.175081 | -471.174137 | -471.219365 | 31.193 | COC1=NNN=C1OC | COc1n[nH]nc1OC | false | CCC1CCCC1CC | c1cn[nH]n1 | 129.119 | 29.4867 | -0.1781 | 4 | 1 |
133,148 | 2.34454 | 1.81574 | 1.03071 | 4.0529 | 71.79 | -0.2291 | -0.0354 | 0.1936 | 1,070.4717 | 0.11285 | -458.123321 | -458.115441 | -458.114497 | -458.155515 | 29.924 | CC1=C(F)C=NN=C1N | Cc1c(F)cnnc1N | false | CC1CCCC(C)C1C | c1ccnnc1 | 127.122 | 31.1394 | 0.50632 | 3 | 1 |
17,610 | 3.99282 | 1.27427 | 1.15555 | 2.3964 | 72.93 | -0.2527 | -0.0232 | 0.2295 | 1,123.1161 | 0.164569 | -365.063747 | -365.054743 | -365.053799 | -365.097781 | 32.175 | CC(C)C(=O)C1CN1 | CC(C)C(=O)C1CN1 | true | CC(C)C(C)C1CC1 | C1CN1 | 113.16 | 31.6357 | 0.1833 | 2 | 1 |
747 | 9.5155 | 3.65372 | 2.68514 | 5.9568 | 46.86 | -0.2491 | 0.0168 | 0.2659 | 471.1624 | 0.086813 | -281.482892 | -281.477525 | -281.476581 | -281.512576 | 17.816 | CN1C=NN=C1 | Cn1cnnc1 | false | CC1CCCC1 | c1nnc[nH]1 | 83.094 | 21.003 | -0.1849 | 3 | 0 |
124,553 | 3.97554 | 1.05251 | 0.88417 | 2.6576 | 74.54 | -0.2407 | 0.0114 | 0.252 | 1,331.25 | 0.147725 | -435.291738 | -435.2827 | -435.281756 | -435.32573 | 33.447 | CC(C)C1=NOC(N)=N1 | CC(C)c1noc(N)n1 | false | CC1CCC(C(C)C)C1 | c1ncon1 | 127.147 | 32.7994 | 0.7752 | 4 | 1 |
22,261 | 2.73711 | 1.10825 | 0.99707 | 0.5647 | 85.35 | -0.2367 | 0.0187 | 0.2554 | 1,327.2353 | 0.192139 | -404.308221 | -404.298089 | -404.297145 | -404.343294 | 37.958 | CC(=NO)C1(C)CCC1 | CC(=NO)C1(C)CCC1 | true | CCC(C)C1(C)CCC1 | C1CCC1 | 127.187 | 36.8535 | 2.0267 | 2 | 1 |
62,950 | 2.04312 | 1.8137 | 1.40966 | 1.5754 | 86.07 | -0.2232 | 0.0861 | 0.3093 | 1,080.3159 | 0.193474 | -367.156999 | -367.148134 | -367.14719 | -367.18962 | 35.701 | CC1(C)C2NC2C11CC1 | CC1(C)C2NC2C12CC2 | false | CC1(C)C2CC2C12CC2 | C1CC12CC1NC12 | 123.199 | 36.1597 | 1.1468 | 1 | 1 |
19,170 | 3.53527 | 1.84888 | 1.44744 | 2.8116 | 65.45 | -0.2374 | 0.0036 | 0.241 | 878.7348 | 0.12982 | -383.694039 | -383.686574 | -383.68563 | -383.72537 | 28.525 | CC1C2C(O)C1C2=O | CC1C2C(=O)C1C2O | false | CC1C2C(C)C1C2C | O=C1C2CC1C2 | 112.128 | 27.1578 | -0.1879 | 2 | 1 |
98,482 | 2.38023 | 1.28913 | 0.95843 | 3.2741 | 73.11 | -0.2557 | -0.0274 | 0.2283 | 1,266.6404 | 0.156248 | -460.150875 | -460.141122 | -460.140178 | -460.185743 | 35.365 | COC1(CC1)C(=O)CO | COC1(C(=O)CO)CC1 | false | CCC(C)C1(CC)CC1 | C1CC1 | 130.143 | 31.0668 | -0.2732 | 3 | 1 |
59,176 | 2.45489 | 1.30868 | 1.02222 | 0.2169 | 93.57 | -0.2816 | 0.0862 | 0.3678 | 1,326.7368 | 0.22862 | -352.320914 | -352.311233 | -352.310289 | -352.354997 | 38.069 | CC(C)C1C2CC1(C)C2 | CC(C)C1C2CC1(C)C2 | true | CC(C)C1C2CC1(C)C2 | C1C2CC1C2 | 124.227 | 39.159 | 2.6885 | 0 | 0 |
69,196 | 2.38055 | 1.59198 | 1.13274 | 5.7222 | 77.12 | -0.2402 | -0.016 | 0.2241 | 1,107.5801 | 0.135255 | -418.004608 | -417.996062 | -417.995118 | -418.037979 | 31.407 | CC12CC1C(=O)N2C=N | CC12CC1C(=O)N2C=N | true | CCC1C(C)C2CC12C | O=C1NC2CC12 | 124.143 | 32.1417 | 0.21427 | 2 | 1 |
68,386 | 2.53937 | 1.91147 | 1.41993 | 1.4327 | 81 | -0.2288 | 0.0873 | 0.3161 | 1,001.1525 | 0.18428 | -387.064441 | -387.057003 | -387.056058 | -387.095589 | 31.653 | CC12CC(C1)OC1CC21 | CC12CC(C1)OC1CC12 | false | CC12CC(CC3CC31)C2 | C1C2CC1C1CC1O2 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
132,599 | 3.19135 | 1.34058 | 0.94477 | 2.3333 | 69.47 | -0.2037 | -0.0154 | 0.1884 | 1,120.5167 | 0.102116 | -478.036786 | -478.02939 | -478.028446 | -478.068364 | 29.18 | NC1=CC(F)=CN=C1O | Nc1cc(F)cnc1O | false | CC1CCC(C)C(C)C1 | c1ccncc1 | 128.106 | 30.2722 | 0.5085 | 3 | 2 |
81,345 | 2.53003 | 1.48239 | 1.18094 | 0.1915 | 91.16 | -0.2188 | 0.0315 | 0.2502 | 1,190.1249 | 0.207455 | -351.167011 | -351.158527 | -351.157582 | -351.199388 | 34.41 | CC1C2CC1C(C)=CC2 | CC1=CCC2CC1C2C | false | CC1CCC2CC1C2C | C1=CC2CC(C1)C2 | 122.211 | 39.135 | 2.6086 | 0 | 0 |
125,547 | 4.65685 | 1.25464 | 1.01685 | 3.2027 | 78.65 | -0.2368 | 0.0256 | 0.2624 | 1,179.6911 | 0.151327 | -398.18218 | -398.174475 | -398.173531 | -398.214666 | 28.649 | CC1=NN2CCCC2=N1 | Cc1nc2n(n1)CCC2 | false | CC1CC2CCCC2C1 | c1nc2n(n1)CCC2 | 123.159 | 33.08 | 0.53272 | 3 | 0 |
107,752 | 2.69311 | 1.47345 | 1.29421 | 0.561 | 82.71 | -0.2257 | 0.0887 | 0.3143 | 1,113.434 | 0.181938 | -387.037707 | -387.028946 | -387.028002 | -387.070914 | 33.714 | COC12CC3C(C1)C23C | COC12CC3C(C1)C32C | false | CCC12CC3C(C1)C32C | C1C2CC3C1C23 | 124.183 | 34.061 | 1.4313 | 1 | 0 |
8,964 | 5.49301 | 0.99379 | 0.84895 | 1.9688 | 63.08 | -0.2801 | -0.062 | 0.2181 | 1,216.4427 | 0.083818 | -373.71996 | -373.711759 | -373.710815 | -373.753952 | 27.332 | N=C(NCC#N)C#N | N#CCNC(=N)C#N | false | CCCCC(C)CC | 108.104 | 26.9554 | -0.39957 | 3 | 2 | |
99,541 | 2.21937 | 1.20902 | 0.83512 | 6.3248 | 80.16 | -0.325 | 0.012 | 0.3371 | 1,389.1049 | 0.157901 | -382.10863 | -382.098364 | -382.09742 | -382.144358 | 36.051 | CCC(C#N)C(C)C#N | CCC(C#N)C(C)C#N | true | CCC(C)C(CC)CC | 122.171 | 34.171 | 1.69586 | 2 | 0 | |
89,839 | 3.2548 | 1.22271 | 0.98412 | 2.3274 | 71.98 | -0.2512 | -0.0325 | 0.2187 | 1,193.5422 | 0.147827 | -439.085556 | -439.077416 | -439.076472 | -439.118444 | 31.51 | OC1CC2(CN2)CC1=O | O=C1CC2(CN2)CC1O | false | CC1CC2(CC2)CC1C | O=C1CCC2(CN2)C1 | 127.143 | 30.9815 | -0.9478 | 3 | 2 |
89,814 | 3.3106 | 1.36006 | 1.13571 | 2.3926 | 67.23 | -0.2617 | 0.0692 | 0.3309 | 1,075.4202 | 0.13601 | -458.92449 | -458.916921 | -458.915977 | -458.956587 | 29.646 | OC1CC2(CO2)C2OC12 | OC1CC2(CO2)C2OC12 | true | CC1CC2(CC2)C2CC12 | C1CC2(CO2)C2OC12 | 128.127 | 27.9678 | -0.7126 | 3 | 1 |
106,176 | 2.74985 | 1.58903 | 1.41197 | 1.2758 | 74.17 | -0.2174 | 0.0845 | 0.3019 | 1,015.5492 | 0.159931 | -422.977213 | -422.969433 | -422.968489 | -423.009613 | 30.164 | COC12C3CC1COC23 | COC12C3COC1C2C3 | false | CCC12C3CCC1C2C3 | C1OC2C3CC1C32 | 126.155 | 31.077 | 0.4201 | 2 | 0 |
21,853 | 4.08127 | 2.0761 | 1.40065 | 1.5887 | 64.93 | -0.2056 | 0.0318 | 0.2374 | 834.1095 | 0.109403 | -378.693802 | -378.687145 | -378.686201 | -378.724907 | 24.568 | OC1=C2CCN2N=C1 | Oc1cnn2c1CC2 | false | CC1CCC2CCC12 | c1cc2n(n1)CC2 | 110.116 | 27.5958 | 0.1448 | 3 | 1 |
12,940 | 2.50609 | 2.19514 | 1.71392 | 3.6084 | 68.84 | -0.2393 | 0.0113 | 0.2506 | 868.7331 | 0.141729 | -363.865882 | -363.857917 | -363.856973 | -363.897854 | 29.678 | CC1C2NC(=O)C12C | CC1C2NC(=O)C12C | true | CC1CC2C(C)C12C | O=C1NC2CC12 | 111.144 | 29.2017 | 0.1408 | 1 | 1 |
130,864 | 3.95625 | 1.17035 | 0.90317 | 3.1292 | 66.28 | -0.2799 | -0.1269 | 0.1531 | 1,153.1424 | 0.076735 | -472.631788 | -472.624567 | -472.623622 | -472.66401 | 25.869 | O=CC1=CC(=O)ON=C1 | O=Cc1cnoc(=O)c1 | false | CCC1CCCC(C)C1 | O=c1cccno1 | 125.083 | 28.1605 | -0.1527 | 4 | 0 |
21,130 | 7.01727 | 1.3043 | 1.1152 | 3.8557 | 66.63 | -0.2138 | 0.0102 | 0.224 | 1,053.1159 | 0.118099 | -395.979354 | -395.971112 | -395.970168 | -396.012609 | 28.536 | CN=C1NC(C)=NO1 | CN=c1[nH]c(C)no1 | false | CCC1CCC(C)C1 | N=c1[nH]cno1 | 113.12 | 27.0777 | -0.15838 | 3 | 1 |
113,462 | 4.43949 | 0.9403 | 0.93033 | 0.6525 | 75.96 | -0.252 | 0.075 | 0.327 | 1,349.8566 | 0.157467 | -422.965935 | -422.957399 | -422.956455 | -422.999465 | 32.193 | CCC1OC11CC2OC12 | CCC1OC12CC1OC12 | false | CCC1CC12CC1CC12 | C1OC12CC1OC12 | 126.155 | 31.173 | 0.7051 | 2 | 0 |
91,147 | 3.04342 | 1.47895 | 1.21004 | 2.2861 | 68.37 | -0.2285 | 0.0468 | 0.2752 | 1,042.3339 | 0.13791 | -455.153198 | -455.145476 | -455.144531 | -455.185548 | 30.291 | NC1=NC2CC(O)C2O1 | NC1=NC2CC(O)C2O1 | true | CC1CC2CC(C)C2C1 | C1=NC2CCC2O1 | 128.131 | 30.9072 | -1.1669 | 4 | 2 |
39,656 | 3.34484 | 1.34111 | 1.22537 | 1.3693 | 77.94 | -0.2221 | 0.0706 | 0.2926 | 1,102.8591 | 0.172591 | -403.070312 | -403.062433 | -403.061489 | -403.103232 | 30.189 | C1CC(O1)C1C2CCN12 | C1CC(C2C3CCN32)O1 | false | C1CC(C2C3CCC32)C1 | C1CC(C2C3CCN32)O1 | 125.171 | 33.256 | 0.2318 | 2 | 0 |
65,419 | 4.00008 | 0.85781 | 0.77922 | 4.5575 | 71.48 | -0.3159 | -0.0152 | 0.3006 | 1,412.3746 | 0.110565 | -416.811698 | -416.802573 | -416.801629 | -416.846383 | 31.762 | CC1(OC1CC#N)C#N | CC1(C#N)OC1CC#N | false | CCCC1CC1(C)CC | C1CO1 | 122.127 | 29.121 | 0.58116 | 3 | 0 |
59,637 | 3.32904 | 1.01945 | 0.8309 | 1.1542 | 82.31 | -0.2238 | 0.0227 | 0.2465 | 1,441.5229 | 0.180662 | -424.238328 | -424.22845 | -424.227506 | -424.273148 | 36.347 | CC(O)C1OCC(C)=C1 | CC1=CC(C(C)O)OC1 | false | CC1CCC(C(C)C)C1 | C1=CCOC1 | 128.171 | 35.1778 | 0.7123 | 2 | 1 |
57,170 | 3.24527 | 1.22926 | 0.8966 | 2.179 | 71.4 | -0.2706 | -0.0568 | 0.2138 | 1,211.4804 | 0.110639 | -453.977451 | -453.967988 | -453.967043 | -454.012315 | 33.464 | CN(C(N)=O)C(=O)C#C | C#CC(=O)N(C)C(N)=O | false | CCC(C)C(C)C(C)C | 126.115 | 31.1864 | -0.8433 | 2 | 1 | |
17,585 | 2.77093 | 2.43981 | 1.87003 | 2.9372 | 63.84 | -0.244 | 0.0659 | 0.3099 | 785.0667 | 0.129111 | -383.676096 | -383.668732 | -383.667788 | -383.707193 | 28.453 | CC12CC1(O)C1OC21 | CC12CC1(O)C1OC12 | false | CC12CC1(C)C1CC12 | C1C2C1C1OC21 | 112.128 | 26.3348 | -0.0915 | 2 | 1 |
117,748 | 2.39977 | 1.10879 | 0.96599 | 2.3602 | 73.6 | -0.247 | -0.0598 | 0.1872 | 1,330.2089 | 0.153788 | -460.171201 | -460.160523 | -460.159579 | -460.207441 | 36.895 | CCOC(C)(C=O)C=O | CCOC(C)(C=O)C=O | true | CCCC(C)(CC)CC | 130.143 | 32.159 | 0.1794 | 3 | 0 | |
33,537 | 2.00605 | 1.6995 | 1.12771 | 3.4394 | 79.1 | -0.26 | 0.0255 | 0.2854 | 1,134.2955 | 0.160399 | -382.043261 | -382.034725 | -382.033781 | -382.076701 | 32.119 | N#CC1(CCC1)C1CN1 | N#CC1(C2CN2)CCC1 | false | CCC1(C2CC2)CCC1 | C1CC(C2CN2)C1 | 122.171 | 33.6877 | 0.65208 | 2 | 1 |
86,799 | 3.23552 | 1.06225 | 0.88323 | 5.4189 | 78.58 | -0.2516 | -0.0041 | 0.2475 | 1,322.7656 | 0.147138 | -401.973315 | -401.964541 | -401.963597 | -402.007612 | 32.012 | CC1OC(CC#N)C=C1 | CC1C=CC(CC#N)O1 | false | CCCC1CCC(C)C1 | C1=CCOC1 | 123.155 | 33.705 | 1.24358 | 2 | 0 |
26,987 | 3.45767 | 1.27763 | 0.95426 | 0.3447 | 76.5 | -0.1792 | 0.0409 | 0.2201 | 1,175.2852 | 0.123918 | -400.749887 | -400.741388 | -400.740444 | -400.783289 | 32.416 | OC1=C(CC#C)C=CN1 | C#CCc1cc[nH]c1O | false | CCCC1CCCC1C | c1cc[nH]c1 | 121.139 | 34.9945 | 0.896 | 1 | 2 |
131,385 | 3.32593 | 1.36986 | 1.04307 | 2.8448 | 71.51 | -0.2121 | 0.0208 | 0.2329 | 1,107.7497 | 0.127104 | -434.057961 | -434.050203 | -434.049259 | -434.090455 | 29.468 | OC1=NNC=C1C1CN1 | Oc1n[nH]cc1C1CN1 | false | CC1CCCC1C1CC1 | c1n[nH]cc1C1CN1 | 125.131 | 30.9962 | -0.2404 | 3 | 3 |
60,608 | 2.13174 | 1.354 | 1.09642 | 2.3837 | 82.77 | -0.2211 | -0.0179 | 0.2032 | 1,258.2618 | 0.191316 | -404.334038 | -404.323494 | -404.32255 | -404.369882 | 38.082 | CC(C1CN1C)C(C)=O | CC(=O)C(C)C1CN1C | false | CC(C)C(C)C1CC1C | C1CN1 | 127.187 | 36.263 | 0.5255 | 2 | 0 |
114,400 | 2.95315 | 1.1409 | 1.12168 | 3.8016 | 78.74 | -0.2375 | -0.0003 | 0.2372 | 1,224.7483 | 0.171444 | -403.144026 | -403.135522 | -403.134578 | -403.177551 | 32.176 | CCC1CN2C1CC2=O | CCC1CN2C(=O)CC12 | false | CCC1CC2C(C)CC12 | O=C1CC2CCN12 | 125.171 | 33.899 | 0.6271 | 1 | 0 |
103,025 | 2.32414 | 1.74777 | 1.17671 | 2.0668 | 78.43 | -0.2304 | 0.0377 | 0.2681 | 1,079.6621 | 0.145941 | -401.821573 | -401.812984 | -401.81204 | -401.854605 | 33.027 | CNC1(C#C)C2CC1O2 | C#CC1(NC)C2CC1O2 | false | CCC1(CC)C2CC1C2 | C1C2CC1O2 | 123.155 | 33.9017 | -0.2511 | 2 | 1 |
21,256 | 5.51625 | 1.38477 | 1.11476 | 2.3729 | 59.87 | -0.2079 | 0.0473 | 0.2552 | 1,002.8103 | 0.108029 | -415.869018 | -415.861433 | -415.860489 | -415.900927 | 27.443 | COC1=CC(O)=NN1 | COc1cc(O)n[nH]1 | false | CCC1CCC(C)C1 | c1cn[nH]c1 | 114.104 | 26.8045 | 0.1239 | 3 | 2 |
22,845 | 3.26179 | 1.16785 | 0.89601 | 0.8461 | 81.45 | -0.2273 | -0.0345 | 0.1929 | 1,266.8948 | 0.148583 | -439.04556 | -439.037336 | -439.036392 | -439.078588 | 31.396 | ON=C1CCOCC=C1 | ON=C1C=CCOCC1 | false | CCC1CCCCCC1 | N=C1C=CCOCC1 | 127.143 | 33.7975 | 0.7931 | 3 | 1 |
132,686 | 3.20018 | 1.43326 | 0.98991 | 3.4263 | 61.51 | -0.2316 | -0.0469 | 0.1847 | 1,052.999 | 0.078148 | -513.972027 | -513.965138 | -513.964193 | -514.003376 | 26.499 | OC1=CN=C(F)C(O)=N1 | Oc1cnc(F)c(O)n1 | false | CC1CCC(C)C(C)C1 | c1cnccn1 | 130.078 | 25.3196 | 0.0269 | 4 | 2 |
49,920 | 3.69792 | 1.03329 | 0.91432 | 3.8562 | 75.4 | -0.2218 | -0.0403 | 0.1815 | 1,255.5388 | 0.124236 | -437.926073 | -437.917838 | -437.916894 | -437.959998 | 29.26 | O=CC1CN(C=O)C=C1 | O=CC1C=CN(C=O)C1 | false | CCC1CCC(CC)C1 | C1=CNCC1 | 125.127 | 31.464 | -0.2128 | 2 | 0 |
127,744 | 3.39267 | 1.50331 | 1.04853 | 2.9174 | 69.43 | -0.2481 | -0.073 | 0.1751 | 1,064.5148 | 0.101718 | -466.208297 | -466.200157 | -466.199212 | -466.241122 | 29.257 | CN1N=NC(N)=NC1=O | Cn1nnc(N)nc1=O | false | CC1CCC(C)C(C)C1 | O=c1ncnn[nH]1 | 127.107 | 29.4804 | -1.8475 | 6 | 1 |
103,591 | 2.60721 | 1.22684 | 1.04276 | 2.5525 | 81.66 | -0.2443 | 0.0706 | 0.3149 | 1,290.3158 | 0.202957 | -425.430448 | -425.420121 | -425.419177 | -425.46507 | 39.489 | CC1(C)CC(C)(CO)O1 | CC1(C)CC(C)(CO)O1 | true | CCC1(C)CC(C)(C)C1 | C1COC1 | 130.187 | 35.2718 | 0.9363 | 2 | 1 |
98,745 | 3.88201 | 0.98903 | 0.86562 | 4.7356 | 68.56 | -0.2557 | -0.0201 | 0.2356 | 1,322.8217 | 0.122561 | -475.041853 | -475.03272 | -475.031776 | -475.076805 | 31.127 | COC(=O)C1CN1C=O | COC(=O)C1CN1C=O | true | CCC(C)C1CC1CC | C1CN1 | 129.115 | 28.574 | -1 | 3 | 0 |
59,990 | 2.36085 | 0.99271 | 0.83899 | 0.9443 | 93.34 | -0.2289 | 0.0793 | 0.3082 | 1,571.4832 | 0.238717 | -369.594136 | -369.583138 | -369.582194 | -369.630167 | 41.142 | CC(C)CC(C)N1CC1 | CC(C)CC(C)N1CC1 | true | CC(C)CC(C)C1CC1 | C1CN1 | 127.231 | 40.49 | 1.7366 | 1 | 0 |
129,564 | 3.38644 | 1.16916 | 1.08314 | 2.5856 | 63.49 | -0.2923 | -0.0515 | 0.2407 | 1,107.8923 | 0.0907 | -448.920029 | -448.912221 | -448.911277 | -448.953459 | 27.198 | NC(C#N)C1=NC=NO1 | N#CC(N)c1ncno1 | false | CCC(C)C1CCCC1 | c1ncon1 | 124.103 | 26.8394 | -0.40702 | 5 | 1 |
78,599 | 2.93782 | 1.41601 | 1.15913 | 1.4913 | 87.23 | -0.2211 | 0.0931 | 0.3141 | 1,182.8795 | 0.193113 | -367.133016 | -367.12408 | -367.123136 | -367.165864 | 35.07 | CC1C2C3C(C)C2(C)N13 | CC1C2C3C(C)C2(C)N13 | true | CC1C2C3C(C)C2(C)C13 | C1C2C3CN2C13 | 123.199 | 36.148 | 1.0973 | 1 | 0 |
113,144 | 2.14044 | 1.02034 | 0.7549 | 2.5428 | 81.74 | -0.2485 | 0.0288 | 0.2773 | 1,554.7546 | 0.155524 | -422.982784 | -422.972078 | -422.971133 | -423.020242 | 37.067 | CC#CC1(C)OC1CO | CC#CC1(C)OC1CO | true | CCCC1(C)CC1CC | C1CO1 | 126.155 | 33.8138 | 0.1595 | 2 | 1 |
107,358 | 3.40762 | 1.15852 | 0.97932 | 3.1096 | 80.04 | -0.2451 | 0.0264 | 0.2715 | 1,265.8896 | 0.171462 | -403.162852 | -403.154338 | -403.153394 | -403.196154 | 32.839 | CCC12CC1OC(=N)C2 | CCC12CC(=N)OC1C2 | false | CCC12CC(C)CC1C2 | N=C1CC2CC2O1 | 125.171 | 34.5577 | 1.55267 | 2 | 1 |
122,054 | 2.51001 | 0.76625 | 0.61909 | 2.8103 | 75.49 | -0.2567 | -0.0585 | 0.1982 | 1,775.4116 | 0.154662 | -460.160935 | -460.150099 | -460.149155 | -460.199204 | 35.523 | COCCC(C=O)C=O | COCCC(C=O)C=O | true | CCCCC(CC)CC | 130.143 | 32.111 | 0.0369 | 3 | 0 | |
51,638 | 4.72145 | 0.95607 | 0.93621 | 3.5306 | 73.22 | -0.2402 | 0.0058 | 0.246 | 1,277.6429 | 0.149492 | -439.067076 | -439.059567 | -439.058623 | -439.100011 | 28.483 | O=COC1CN2CC1C2 | O=COC1CN2CC1C2 | true | CCCC1CC2CC1C2 | C1CN2CC1C2 | 127.143 | 30.867 | -0.5266 | 3 | 0 |
132,224 | 2.03507 | 1.87283 | 0.97529 | 3.6334 | 51.65 | -0.2758 | -0.0528 | 0.2231 | 1,024.572 | 0.053016 | -557.8554 | -557.848826 | -557.847882 | -557.886986 | 23.812 | FC1=CC(=O)N=C(F)O1 | O=c1cc(F)oc(F)n1 | false | CC1CC(C)CC(C)C1 | O=c1ccocn1 | 133.053 | 22.689 | 0.313 | 3 | 0 |
108,318 | 2.94553 | 1.30291 | 1.08721 | 1.3366 | 78.36 | -0.2412 | 0.0585 | 0.2997 | 1,217.6387 | 0.181304 | -424.197904 | -424.188793 | -424.187849 | -424.231698 | 34.27 | CCC12COC1C(C)O2 | CCC12COC1C(C)O2 | true | CCC12CCC1C(C)C2 | C1OC2COC12 | 128.171 | 33.309 | 0.9527 | 2 | 0 |
3,354 | 4.90407 | 3.08011 | 2.28952 | 1.5865 | 61.33 | -0.2424 | 0.019 | 0.2614 | 610.4357 | 0.127465 | -308.509197 | -308.503694 | -308.50275 | -308.538358 | 21.483 | C1OC2CC=CC12 | C1=CC2COC2C1 | false | C1CC2CCC2C1 | C1=CC2COC2C1 | 96.129 | 26.987 | 0.9613 | 1 | 0 |
57,501 | 4.27999 | 0.63634 | 0.62587 | 4.3345 | 83.86 | -0.2619 | -0.0565 | 0.2053 | 1,824.8636 | 0.15442 | -423.012168 | -423.001251 | -423.000307 | -423.049631 | 38.061 | CC(C)(O)CC#CC=O | CC(C)(O)CC#CC=O | true | CCCCCC(C)(C)C | 126.155 | 34.7548 | 0.3497 | 2 | 1 | |
87,598 | 3.28848 | 1.36443 | 1.26072 | 1.6702 | 82.51 | -0.2119 | 0.0044 | 0.2164 | 1,085.7987 | 0.160395 | -382.012266 | -382.004512 | -382.003568 | -382.044225 | 31.006 | CN1CC11C=CC2NC12 | CN1CC12C=CC1NC12 | false | CC1CC12CCC1CC12 | C1=CC2(CN2)C2NC12 | 122.171 | 35.2127 | -0.4192 | 2 | 1 |
16,354 | 2.60566 | 2.2985 | 1.42665 | 5.1054 | 66.11 | -0.2383 | 0.0241 | 0.2623 | 890.0045 | 0.130539 | -379.912841 | -379.905023 | -379.904079 | -379.945135 | 28.687 | CC1NC(=O)C11CN1 | CC1NC(=O)C12CN2 | false | CC1CC(C)C12CC2 | O=C1NCC12CN2 | 112.132 | 28.3384 | -1.1533 | 2 | 2 |
965 | 3.60275 | 3.52939 | 1.80743 | 1.819 | 56.25 | -0.1969 | 0.0129 | 0.2099 | 669.2522 | 0.102952 | -340.671493 | -340.664765 | -340.663821 | -340.702175 | 23.878 | CC1=C(N)N=CO1 | Cc1ocnc1N | false | CC1CCCC1C | c1cocn1 | 98.105 | 25.6524 | 0.56522 | 3 | 1 |
132,770 | 2.27944 | 1.79292 | 1.01614 | 1.4498 | 78.73 | -0.2524 | -0.0146 | 0.2377 | 1,138.4998 | 0.13573 | -426.050251 | -426.041728 | -426.040784 | -426.083712 | 30.962 | CC1=CN=CC(C)=C1F | Cc1cncc(C)c1F | false | CC1CCCC(C)C1C | c1ccncc1 | 125.146 | 33.669 | 1.83754 | 1 | 0 |
53,880 | 2.64008 | 1.06128 | 0.9006 | 3.0828 | 69.4 | -0.248 | -0.0756 | 0.1724 | 1,310.9016 | 0.123538 | -471.210346 | -471.200976 | -471.200032 | -471.246072 | 32.819 | NC(=N)C(=O)COC=N | N=COCC(=O)C(=N)N | false | CCCCC(C)C(C)C | 129.119 | 31.6568 | -0.88486 | 4 | 3 | |
77,891 | 2.12505 | 1.56417 | 1.37951 | 2.6413 | 78.21 | -0.2302 | 0.0583 | 0.2885 | 1,100.936 | 0.181528 | -424.199857 | -424.190499 | -424.189555 | -424.233004 | 36.523 | CC1C(O)C2C(O)C12C | CC1C(O)C2C(O)C12C | true | CC1C(C)C2(C)C(C)C12 | C1CC2CC12 | 128.171 | 32.7746 | -0.006 | 2 | 2 |
5,493 | 3.47432 | 1.90067 | 1.23796 | 0.6722 | 71.8 | -0.2214 | -0.0054 | 0.216 | 924.6742 | 0.106556 | -345.407691 | -345.400236 | -345.399292 | -345.439393 | 27.587 | CC1=COC=C1C#C | C#Cc1cocc1C | false | CCC1CCCC1C | c1ccoc1 | 106.124 | 31.38 | 1.56932 | 1 | 0 |
5,181 | 7.97847 | 1.22547 | 1.10648 | 1.7897 | 54 | -0.2596 | -0.0284 | 0.2312 | 972.1573 | 0.07241 | -434.573876 | -434.567407 | -434.566463 | -434.605587 | 22.089 | O=COC1=CN=CO1 | O=COc1cnco1 | false | CCCC1CCCC1 | c1cocn1 | 113.072 | 23.195 | 0.2098 | 4 | 0 |
12,806 | 3.39478 | 2.09713 | 1.60742 | 1.2966 | 73.31 | -0.2317 | 0.0151 | 0.2468 | 860.415 | 0.154509 | -347.793217 | -347.78595 | -347.785006 | -347.824257 | 28.614 | CC12CC1OCC=C2 | CC12C=CCOC1C2 | false | CC12CCCCC1C2 | C1=CC2CC2OC1 | 110.156 | 31.604 | 1.3514 | 1 | 0 |
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