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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
83,797 | 2.43755 | 1.78584 | 1.5532 | 1.1415 | 78.17 | -0.2128 | 0.0836 | 0.2965 | 980.8211 | 0.172879 | -403.091932 | -403.084301 | -403.083356 | -403.123484 | 30.981 | CN1C2COC3CC3C12 | CN1C2COC3CC3C21 | false | CC1C2CCC3CC3C12 | C1OC2CC2C2NC12 | 125.171 | 33.186 | 0.0877 | 2 | 0 |
109,091 | 2.90176 | 1.26221 | 1.01916 | 0.6306 | 95.06 | -0.2072 | -0.0263 | 0.1809 | 1,259.8773 | 0.184132 | -349.984701 | -349.976114 | -349.975169 | -350.017935 | 33.409 | CCC1=CC=CC=CC1 | CCC1=CC=CC=CC1 | true | CCC1CCCCCC1 | C1=CC=CCC=C1 | 120.195 | 41.271 | 2.8389 | 0 | 0 |
35,091 | 3.03191 | 1.4642 | 1.14736 | 4.1681 | 80.47 | -0.2608 | -0.0014 | 0.2594 | 1,080.7309 | 0.150129 | -364.829267 | -364.821794 | -364.82085 | -364.861431 | 29.085 | N#CC1C=CC2CCC12 | N#CC1C=CC2CCC12 | true | CCC1CCC2CCC12 | C1=CC2CCC2C1 | 119.167 | 34.457 | 1.72218 | 1 | 0 |
46,116 | 3.03646 | 1.09879 | 0.87892 | 5.0572 | 73 | -0.2519 | 0.0167 | 0.2686 | 1,286.143 | 0.137663 | -418.075692 | -418.067322 | -418.066378 | -418.10957 | 30.55 | O=C1CCC(CC#N)N1 | N#CCC1CCC(=O)N1 | false | CCCC1CCC(C)C1 | O=C1CCCN1 | 124.143 | 31.3947 | 0.17868 | 2 | 1 |
112,719 | 3.23486 | 0.95786 | 0.81152 | 1.0802 | 74.31 | -0.2514 | 0.064 | 0.3154 | 1,432.3189 | 0.182445 | -461.365273 | -461.355491 | -461.354547 | -461.40079 | 36.134 | OCC1CC(O)C(O)C1 | OCC1CC(O)C(O)C1 | true | CCC1CC(C)C(C)C1 | C1CCCC1 | 132.159 | 31.8234 | -0.8895 | 3 | 3 |
24,827 | 2.66726 | 1.66208 | 1.02399 | 7.8954 | 81.87 | -0.2227 | -0.0513 | 0.1714 | 1,085.4505 | 0.115856 | -416.835608 | -416.828211 | -416.827267 | -416.868375 | 28.048 | N=C1C=CNC=CC1=O | N=c1cc[nH]ccc1=O | false | CC1CCCCCC1C | N=c1cc[nH]ccc1=O | 122.127 | 32.9174 | -0.14563 | 2 | 2 |
106,980 | 4.3133 | 1.09113 | 0.97152 | 2.8773 | 69.6 | -0.2331 | 0.0118 | 0.2449 | 1,208.8338 | 0.136719 | -455.131917 | -455.123611 | -455.122667 | -455.164923 | 31.631 | NC1=NCC2(CO)OC12 | NC1=NCC2(CO)OC12 | true | CCC12CCC(C)C1C2 | C1=NCC2OC12 | 128.131 | 31.1792 | -1.5129 | 4 | 2 |
5,016 | 3.34736 | 2.46151 | 1.41844 | 2.1775 | 65.85 | -0.1977 | -0.0346 | 0.1631 | 802.2411 | 0.098882 | -394.825035 | -394.818739 | -394.817795 | -394.855345 | 24.636 | OC1=NC=CNC1=N | N=c1[nH]ccnc1O | false | CC1CCCCC1C | N=c1cncc[nH]1 | 111.104 | 26.1072 | -0.40523 | 3 | 3 |
48,298 | 3.18582 | 0.86261 | 0.70425 | 2.9778 | 64.57 | -0.3002 | -0.0714 | 0.2288 | 1,468.0382 | 0.085829 | -452.741402 | -452.732039 | -452.731095 | -452.777576 | 30.285 | O=CC(OCC#N)C#N | N#CCOC(C#N)C=O | false | CCCCC(CC)CC | 124.099 | 27.03 | -0.38234 | 4 | 0 | |
106,280 | 2.65623 | 1.23361 | 1.00578 | 1.2589 | 86.3 | -0.2528 | 0.0818 | 0.3345 | 1,306.8761 | 0.204557 | -388.255465 | -388.245695 | -388.24475 | -388.289655 | 37.676 | CCC12CC(O)(C1)C2C | CCC12CC(O)(C1)C2C | true | CCC12CC(C)(C1)C2C | C1C2CC1C2 | 126.199 | 36.0718 | 1.5574 | 1 | 1 |
72,276 | 2.92081 | 1.52519 | 1.27125 | 0.1124 | 88.79 | -0.2359 | 0.085 | 0.3208 | 1,118.2298 | 0.209207 | -351.151901 | -351.14406 | -351.143115 | -351.183594 | 32.72 | CC12CC3CCCC1C23 | CC12CC3CCCC1C32 | false | CC12CC3CCCC1C32 | C1CC2CC3C(C1)C23 | 122.211 | 37.045 | 2.4425 | 0 | 0 |
123,971 | 3.84663 | 1.61077 | 1.14421 | 4.2615 | 69.21 | -0.2181 | -0.0151 | 0.203 | 972.6279 | 0.104231 | -432.866415 | -432.859727 | -432.858783 | -432.897913 | 25.492 | C1N=CNC2=CON=C12 | C1=NCc2nocc2N1 | false | C1CCC2CCCC2C1 | C1=NCc2nocc2N1 | 123.115 | 32.3217 | 0.6284 | 4 | 1 |
6,474 | 3.20699 | 1.47581 | 1.26384 | 1.447 | 78.21 | -0.2382 | 0.0812 | 0.3193 | 1,109.5353 | 0.198527 | -350.210711 | -350.201326 | -350.200381 | -350.244573 | 35.16 | CCC1(C)CC(C)O1 | CCC1(C)CC(C)O1 | true | CCC1(C)CC(C)C1 | C1COC1 | 114.188 | 33.86 | 1.9639 | 1 | 0 |
26,547 | 2.33152 | 1.86121 | 1.04157 | 4.1289 | 76.67 | -0.2079 | -0.0175 | 0.1904 | 1,089.6838 | 0.124868 | -437.923157 | -437.914921 | -437.913977 | -437.955862 | 30.96 | CC1=C(O)OC=CC1=N | Cc1c(O)occc1=N | false | CC1CCCC(C)C1C | N=c1ccocc1 | 125.127 | 30.9645 | 0.77309 | 3 | 2 |
41,468 | 2.96096 | 1.55604 | 1.23324 | 0.1456 | 88.31 | -0.2556 | 0.0832 | 0.3388 | 1,115.1151 | 0.209058 | -351.149405 | -351.141728 | -351.140783 | -351.181695 | 31.714 | C1CC23CCCC2CC13 | C1CC2CC3CCC23C1 | false | C1CC2CC3CCC23C1 | C1CC2CC3CCC23C1 | 122.211 | 37.115 | 2.5866 | 0 | 0 |
127,204 | 2.36044 | 2.03701 | 1.10093 | 0.22 | 67.34 | -0.2668 | -0.0804 | 0.1864 | 1,010.0302 | 0.101237 | -470.009432 | -470.00165 | -470.000706 | -470.042104 | 28.237 | CN1C(=N)ON=CC1=O | Cn1c(=O)cnoc1=N | false | CC1CCCC(C)C1C | N=c1[nH]c(=O)cno1 | 127.103 | 27.5987 | -1.14723 | 5 | 1 |
30,530 | 3.7058 | 1.06075 | 0.82521 | 7.6939 | 85.89 | -0.1599 | -0.0401 | 0.1198 | 1,293.6955 | 0.102126 | -470.025774 | -470.017743 | -470.016799 | -470.058705 | 29.36 | NC=[NH+]C1=C([O-])OC=N1 | NC=[NH+]c1ncoc1[O-] | false | CCCC1CCCC1C | c1cocn1 | 127.103 | 26.8231 | -2.5527 | 3 | 2 |
13,477 | 3.35217 | 1.86922 | 1.26392 | 2.5921 | 59.19 | -0.2395 | -0.0421 | 0.1974 | 905.2494 | 0.106988 | -415.878246 | -415.870655 | -415.869711 | -415.91061 | 27.569 | NC(=O)C1NCC1=O | NC(=O)C1NCC1=O | true | CC(C)C1CCC1C | O=C1CNC1 | 114.104 | 25.9921 | -1.9874 | 3 | 2 |
8,506 | 3.66889 | 2.14054 | 1.65001 | 1.5488 | 72.09 | -0.2233 | 0.0959 | 0.3192 | 848.1608 | 0.152264 | -347.731455 | -347.724006 | -347.723061 | -347.7625 | 29.382 | CC12OC3(C)C1CC23 | CC12OC3(C)C1CC23 | true | CC12CC3(C)C1CC23 | C1C2C3OC2C13 | 110.156 | 29.492 | 1.1837 | 1 | 0 |
117,543 | 2.4285 | 0.97591 | 0.82096 | 2.2107 | 80.04 | -0.2434 | 0.0272 | 0.2706 | 1,522.5655 | 0.180801 | -420.417549 | -420.40669 | -420.405746 | -420.453866 | 38.597 | CCNC(C#N)C(C)O | CCNC(C#N)C(C)O | true | CCCC(CC)C(C)C | 128.175 | 34.7585 | -0.13112 | 3 | 2 | |
7,885 | 3.69577 | 1.65531 | 1.20829 | 2.8844 | 67.32 | -0.2482 | -0.0267 | 0.2214 | 983.6654 | 0.12926 | -383.772508 | -383.76462 | -383.763676 | -383.80477 | 29.151 | CC1=CC(O)C(=O)C1 | CC1=CC(O)C(=O)C1 | true | CC1CC(C)C(C)C1 | O=C1CC=CC1 | 112.128 | 29.3878 | 0.2664 | 2 | 1 |
14,757 | 12.23667 | 0.5613 | 0.54579 | 3.8286 | 73.9 | -0.2622 | 0.0347 | 0.2969 | 1,956.7808 | 0.164096 | -365.073046 | -365.06331 | -365.062366 | -365.108689 | 32.675 | COCCCCC#N | COCCCCC#N | true | CCCCCCCC | 113.16 | 31.34 | 1.32668 | 2 | 0 | |
37,255 | 3.22243 | 2.10226 | 1.69517 | 1.6372 | 76.22 | -0.2153 | 0.0687 | 0.2839 | 845.5279 | 0.151344 | -364.727363 | -364.721461 | -364.720517 | -364.757157 | 26.188 | C1C2C1C1C3C4C2C4N13 | C1C2C1C1C3C4C2C4N13 | true | C1C2C1C1C3C4C2C4C13 | C1C2C1C1C3C4C2C4N13 | 119.167 | 31.78 | 0.3171 | 1 | 0 |
44,022 | 3.38594 | 1.78705 | 1.5507 | 4.0497 | 72.12 | -0.2371 | 0.0073 | 0.2444 | 871.5045 | 0.112551 | -416.632659 | -416.626091 | -416.625146 | -416.663355 | 26.859 | N=C1NC23CC4C2OC134 | N=C1NC23CC4C2OC143 | false | CC1CC23CC4C2CC143 | N=C1NC23CC4C2OC143 | 122.127 | 29.3044 | -0.52323 | 2 | 2 |
59,723 | 2.28206 | 1.37784 | 0.90387 | 1.3841 | 88.32 | -0.2231 | 0.0338 | 0.257 | 1,349.0959 | 0.205225 | -388.31446 | -388.304567 | -388.303623 | -388.348963 | 37.648 | CC(O)C1CCC=C1C | CC1=CCCC1C(C)O | false | CC(C)C1CCCC1C | C1=CCCC1 | 126.199 | 38.1618 | 1.7235 | 1 | 1 |
4,353 | 3.9728 | 1.92288 | 1.31674 | 0.6644 | 68.76 | -0.2596 | -0.0411 | 0.2185 | 913.8263 | 0.119397 | -358.915907 | -358.908101 | -358.907157 | -358.950535 | 26.507 | CC1=NC=NC(C)=N1 | Cc1ncnc(C)n1 | false | CC1CCCC(C)C1 | c1ncncn1 | 109.132 | 29.301 | 0.48844 | 3 | 0 |
53,299 | 2.11456 | 1.26325 | 0.9197 | 1.364 | 86.21 | -0.2226 | 0.032 | 0.2546 | 1,333.6434 | 0.144474 | -364.71546 | -364.705363 | -364.704419 | -364.75175 | 35.485 | CC#CC1CN1CC#C | C#CCN1CC1C#CC | false | CCCC1CC1CCC | C1CN1 | 119.167 | 37.644 | 0.3271 | 1 | 0 |
30,093 | 3.55951 | 1.11327 | 1.03597 | 3.7663 | 81.68 | -0.2123 | 0.0312 | 0.2436 | 1,230.1045 | 0.161622 | -382.101554 | -382.093332 | -382.092388 | -382.134963 | 31.23 | CC1CC1C1=CN=CN1 | CC1CC1c1cnc[nH]1 | false | CC1CC1C1CCCC1 | c1ncc(C2CC2)[nH]1 | 122.171 | 35.1097 | 1.5331 | 1 | 1 |
105,819 | 2.43661 | 1.53671 | 1.25885 | 0.6985 | 75.45 | -0.207 | 0.0729 | 0.28 | 1,089.8762 | 0.157556 | -422.926505 | -422.917822 | -422.916878 | -422.959619 | 33.373 | COC12C(O)C1C1CC21 | COC12C(O)C1C1CC12 | false | CCC12C(C)C1C1CC12 | C1C2C1C1CC21 | 126.155 | 30.8338 | 0.012 | 2 | 1 |
106,561 | 1.90374 | 1.59749 | 1.18773 | 0.9572 | 86.61 | -0.2422 | 0.0919 | 0.3341 | 1,224.5961 | 0.204784 | -388.238473 | -388.228722 | -388.227777 | -388.272788 | 36.859 | COC12CC(C1C)C2C | COC12CC(C1C)C2C | true | CCC12CC(C1C)C2C | C1C2CC1C2 | 126.199 | 36.175 | 1.6773 | 1 | 0 |
100,541 | 2.35142 | 1.16754 | 0.86011 | 3.7053 | 75.88 | -0.2602 | -0.0286 | 0.2315 | 1,404.5463 | 0.178292 | -461.372823 | -461.361778 | -461.360834 | -461.409584 | 38.998 | COC(C)C(=O)C(C)O | COC(C)C(=O)C(C)O | true | CCC(C)C(C)C(C)C | 132.159 | 33.1588 | -0.0288 | 3 | 1 | |
102,027 | 2.14239 | 1.35112 | 0.89383 | 2.9541 | 80.36 | -0.2392 | 0.0007 | 0.2399 | 1,352.494 | 0.170797 | -436.518306 | -436.507998 | -436.507054 | -436.554462 | 36.076 | CCN(C=N)C(=O)NC | CCN(C=N)C(=O)NC | true | CCC(C)C(CC)CC | 129.163 | 35.6194 | 0.25477 | 2 | 2 | |
119,159 | 3.02422 | 0.96005 | 0.80593 | 2.4598 | 82.43 | -0.2403 | 0.0725 | 0.3128 | 1,510.2624 | 0.1935 | -404.300751 | -404.291021 | -404.290076 | -404.336036 | 35.843 | CCCC1(CN1)C1CO1 | CCCC1(C2CO2)CN1 | false | CCCC1(C2CC2)CC1 | C1NC1C1CO1 | 127.187 | 35.3817 | 0.5273 | 2 | 1 |
39,820 | 2.78103 | 1.60832 | 1.53001 | 1.5991 | 74.73 | -0.2295 | 0.0692 | 0.2987 | 972.9261 | 0.162525 | -419.1392 | -419.131982 | -419.131038 | -419.170602 | 29.18 | C1NC11C2COCC1N2 | C1OCC2NC1C21CN1 | false | C1CC2CC(C1)C21CC1 | C1OCC2NC1C21CN1 | 126.159 | 32.2644 | -1.301 | 3 | 2 |
35,820 | 2.61443 | 1.56077 | 1.18725 | 4.9112 | 77.87 | -0.2492 | 0.0217 | 0.2708 | 1,080.2854 | 0.162681 | -382.070175 | -382.062415 | -382.061471 | -382.102978 | 30.017 | N#CC1NCC2CCC12 | N#CC1NCC2CCC21 | false | CCC1CCC2CCC12 | C1CC2CNCC12 | 122.171 | 33.6177 | 0.50798 | 2 | 1 |
14,486 | 4.97223 | 1.79769 | 1.74772 | 0.8248 | 63.97 | -0.2086 | 0.064 | 0.2726 | 795.2689 | 0.117634 | -362.535608 | -362.528888 | -362.527944 | -362.565953 | 26.664 | CC12C3C4N1C2C34O | CC12C3C4N1C2C43O | false | CC12C3C4C1C4(C)C32 | C12C3C1N1C2C31 | 109.128 | 26.2598 | -0.814 | 2 | 1 |
113,143 | 2.10395 | 1.01794 | 0.75451 | 2.3961 | 85.5 | -0.2345 | 0.0441 | 0.2785 | 1,571.9378 | 0.168593 | -403.098592 | -403.087891 | -403.086947 | -403.135959 | 37.579 | CC#CC1(C)NC1CO | CC#CC1(C)NC1CO | true | CCCC1(C)CC1CC | C1CN1 | 125.171 | 35.8645 | -0.2675 | 2 | 2 |
1,025 | 8.01267 | 2.00775 | 1.60547 | 4.3627 | 61.64 | -0.2294 | -0.0431 | 0.1863 | 709.7198 | 0.092096 | -323.42867 | -323.422913 | -323.421969 | -323.458213 | 21.157 | O=CC1=CC=CN1 | O=Cc1ccc[nH]1 | false | CCC1CCCC1 | c1cc[nH]c1 | 95.101 | 26.1802 | 0.8272 | 1 | 1 |
60,094 | 3.51664 | 0.99756 | 0.92007 | 1.7845 | 86.51 | -0.2324 | 0.0844 | 0.3169 | 1,407.5668 | 0.204562 | -388.236058 | -388.22672 | -388.225776 | -388.270447 | 36.112 | CC(C)CC12CC(C1)O2 | CC(C)CC12CC(C1)O2 | true | CC(C)CC12CC(C1)C2 | C1C2CC1O2 | 126.199 | 36.293 | 1.9639 | 1 | 0 |
68,602 | 2.29623 | 1.86016 | 1.4737 | 2.4213 | 78.47 | -0.2283 | 0.0636 | 0.2918 | 1,000.2037 | 0.172029 | -403.095784 | -403.087929 | -403.086985 | -403.127591 | 31.698 | CC12CC(OC1)C21CN1 | CC12COC(C1)C21CN1 | false | CC12CCC(C1)C21CC1 | C1OC2CC1C21CN1 | 125.171 | 33.1977 | 0.1372 | 2 | 1 |
6,418 | 4.17722 | 0.89799 | 0.89501 | 2.7638 | 75.15 | -0.2575 | 0.0657 | 0.3232 | 1,443.9935 | 0.197461 | -387.34825 | -387.337799 | -387.336855 | -387.383541 | 37.941 | CCC(O)CC(C)O | CCC(O)CC(C)O | true | CCC(C)CC(C)C | 118.176 | 32.5956 | 0.5282 | 2 | 2 | |
31,381 | 3.87004 | 1.11703 | 0.88782 | 8.629 | 74.72 | -0.2224 | -0.0208 | 0.2016 | 1,253.3173 | 0.127542 | -434.120596 | -434.112719 | -434.111775 | -434.153415 | 29.418 | NCC1=CC(=O)N=CN1 | NCc1cc(=O)nc[nH]1 | false | CCC1CCCC(C)C1 | O=c1cc[nH]cn1 | 125.131 | 32.7491 | -0.7714 | 3 | 2 |
76,652 | 2.69336 | 0.90918 | 0.85542 | 2.4932 | 86.34 | -0.2393 | -0.0064 | 0.2329 | 1,534.1669 | 0.20247 | -388.307324 | -388.296227 | -388.295283 | -388.345208 | 39.317 | CC1C(C)C1CC(C)=O | CC(=O)CC1C(C)C1C | false | CC(C)CC1C(C)C1C | C1CC1 | 126.199 | 37.116 | 1.8675 | 1 | 0 |
76,583 | 3.35477 | 0.81127 | 0.77256 | 1.1024 | 97.5 | -0.2213 | -0.0209 | 0.2003 | 1,545.2261 | 0.144573 | -364.729581 | -364.719656 | -364.718712 | -364.764565 | 36.04 | CC1C(C#CC#C)N1C | C#CC#CC1C(C)N1C | false | CCCCC1C(C)C1C | C1CN1 | 119.167 | 37.622 | 0.3255 | 1 | 0 |
114,927 | 3.13945 | 1.08004 | 0.8515 | 1.6422 | 81.79 | -0.2449 | -0.0278 | 0.2171 | 1,367.5346 | 0.146688 | -401.937499 | -401.928494 | -401.92755 | -401.971966 | 32.811 | CCC1CN=C(O1)C#C | C#CC1=NCC(CC)O1 | false | CCC1CCC(CC)C1 | C1=NCCO1 | 123.155 | 36.299 | 0.8269 | 2 | 0 |
15,363 | 4.51286 | 1.01843 | 0.91886 | 3.8699 | 69.74 | -0.2739 | 0.0031 | 0.277 | 1,288.4018 | 0.152019 | -384.950118 | -384.941266 | -384.940322 | -384.98455 | 30.925 | CCC1CC1OC=O | CCC1CC1OC=O | true | CCCC1CC1CC | C1CC1 | 114.144 | 29.335 | 0.9579 | 2 | 0 |
41,234 | 3.27079 | 1.83866 | 1.72252 | 1.947 | 76.98 | -0.2435 | 0.076 | 0.3195 | 877.6401 | 0.163506 | -385.843213 | -385.837217 | -385.836273 | -385.87309 | 26.653 | C1OC2C3C4CC12CC34 | C1OC2C3C4CC12CC43 | false | C1CC23CC4C(C2)C4C13 | C1OC2C3C4CC12CC43 | 122.167 | 31.877 | 1.0412 | 1 | 0 |
106,510 | 3.33235 | 1.43965 | 1.24266 | 2.4249 | 71.14 | -0.2506 | 0.0069 | 0.2576 | 1,033.2645 | 0.149798 | -439.07797 | -439.07063 | -439.069686 | -439.109627 | 29.463 | OCC12CC(C1)OC=N2 | OCC12CC(C1)OC=N2 | true | CCC12CCCC(C1)C2 | C1=NC2CC(C2)O1 | 127.143 | 32.4158 | -0.0616 | 3 | 1 |
129,688 | 3.00568 | 1.34327 | 0.9875 | 3.1971 | 72.71 | -0.2038 | 0.0135 | 0.2173 | 1,160.1066 | 0.126322 | -434.052118 | -434.043976 | -434.043032 | -434.085376 | 29.76 | NC1=C(NN=C1)C1CO1 | Nc1cn[nH]c1C1CO1 | false | CC1CCCC1C1CC1 | c1cc(C2CO2)[nH]n1 | 125.131 | 31.6931 | 0.0632 | 3 | 2 |
18,766 | 3.86072 | 2.36044 | 1.75964 | 1.0259 | 63.72 | -0.232 | 0.0513 | 0.2833 | 761.0394 | 0.131483 | -383.674822 | -383.668641 | -383.667697 | -383.704941 | 24.665 | C1CC23OCC2OC13 | C1CC23OCC2OC13 | true | C1CC23CCC2CC13 | C1CC23OCC2OC13 | 112.128 | 26.578 | 0.3166 | 2 | 0 |
126,354 | 2.95876 | 1.32509 | 0.92556 | 4.0576 | 76.26 | -0.2548 | -0.0891 | 0.1657 | 1,225.2454 | 0.123587 | -434.048112 | -434.039784 | -434.03884 | -434.082114 | 30.072 | CCC1=NC(=N)ON=C1 | CCc1cnoc(=N)n1 | false | CCC1CCCC(C)C1 | N=c1nccno1 | 125.131 | 29.5307 | 0.11147 | 4 | 1 |
40,429 | 3.34339 | 1.21702 | 1.11069 | 1.6206 | 82.1 | -0.2427 | 0.0876 | 0.3303 | 1,192.9337 | 0.184334 | -387.066469 | -387.058457 | -387.057513 | -387.09931 | 31.758 | C1CC1C12CC1COC2 | C1CC1C12COCC1C2 | false | C1CC2CC2(C2CC2)C1 | C1CC1C12COCC1C2 | 124.183 | 34.083 | 1.4329 | 1 | 0 |
3,774 | 4.15275 | 3.66055 | 1.96997 | 3.4599 | 44.89 | -0.2838 | -0.0538 | 0.23 | 587.6856 | 0.06664 | -392.61282 | -392.606835 | -392.605891 | -392.643045 | 20.078 | CN1N=NOC1=O | Cn1nnoc1=O | false | CC1CCCC1C | O=c1[nH]nno1 | 101.065 | 19.539 | -1.2317 | 5 | 0 |
14,987 | 4.22475 | 1.44793 | 1.16097 | 1.042 | 77.51 | -0.242 | 0.0231 | 0.265 | 1,088.3737 | 0.178016 | -349.019068 | -349.011014 | -349.01007 | -349.051514 | 30.571 | CCC1OCCC=C1 | CCC1C=CCCO1 | false | CCC1CCCCC1 | C1=CCOCC1 | 112.172 | 33.788 | 1.7415 | 1 | 0 |
47,588 | 2.23524 | 1.92226 | 1.11954 | 4.0067 | 79.88 | -0.2295 | 0.034 | 0.2635 | 1,105.2589 | 0.174162 | -403.18791 | -403.180123 | -403.179179 | -403.220366 | 30.324 | O=C1CCCC2CCN12 | O=C1CCCC2CCN12 | true | CC1CCCC2CCC12 | O=C1CCCC2CCN12 | 125.171 | 33.969 | 0.7712 | 1 | 0 |
128,591 | 7.08416 | 0.90077 | 0.80321 | 4.1997 | 69.05 | -0.2431 | -0.0707 | 0.1724 | 1,339.0699 | 0.100386 | -469.998557 | -469.990467 | -469.989522 | -470.03185 | 28.067 | COC1=CN(C=O)N=N1 | COc1cn(C=O)nn1 | false | CCC1CCC(CC)C1 | c1c[nH]nn1 | 127.103 | 28.7225 | -0.675 | 5 | 0 |
19,673 | 5.97282 | 1.65663 | 1.54488 | 3.0272 | 64.79 | -0.2608 | 0.0245 | 0.2852 | 808.0802 | 0.109229 | -341.523471 | -341.517508 | -341.516564 | -341.553547 | 23.142 | N#CC1C2C3C1CN23 | N#CC1C2CN3C1C23 | false | CCC1C2CC3C1C23 | C1C2CN3C1C23 | 106.128 | 26.875 | -0.17762 | 2 | 0 |
37,093 | 2.26305 | 1.99762 | 1.33551 | 2.2881 | 76.13 | -0.2356 | 0.0759 | 0.3115 | 998.9279 | 0.147211 | -401.856644 | -401.849094 | -401.84815 | -401.888415 | 30.131 | C1C2N1C1(CC1)C21CO1 | C1C2N1C1(CC1)C21CO1 | true | C1C2C1C1(CC1)C21CC1 | C1C2N1C1(CC1)C21CO1 | 123.155 | 31.142 | -0.0142 | 2 | 0 |
39,777 | 3.05893 | 1.86552 | 1.50894 | 1.8381 | 71.05 | -0.2334 | 0.0676 | 0.301 | 901.6942 | 0.138117 | -417.892858 | -417.886368 | -417.885423 | -417.923392 | 27.304 | C1NC11C2OC1C1NC21 | C1NC12C1OC2C2NC21 | false | C1C2C1C1CC2C12CC2 | C1NC12C1OC2C2NC21 | 124.143 | 30.1064 | -1.5502 | 3 | 2 |
90,971 | 3.59741 | 1.28039 | 1.18849 | 0.3365 | 89.92 | -0.2603 | 0.0866 | 0.3469 | 1,172.2863 | 0.208629 | -351.104314 | -351.09659 | -351.095646 | -351.136609 | 32.359 | CC1CC2C3CC2(C3)C1 | CC1CC2C3CC2(C1)C3 | false | CC1CC2C3CC2(C1)C3 | C1CC2C3CC2(C1)C3 | 122.211 | 37.045 | 2.4425 | 0 | 0 |
36,944 | 4.41484 | 0.91208 | 0.86308 | 0.7471 | 79.21 | -0.2499 | 0.0889 | 0.3388 | 1,435.7441 | 0.183511 | -424.217319 | -424.208671 | -424.207726 | -424.251754 | 32.372 | C1CC1OC1CCCO1 | C1COC(OC2CC2)C1 | false | C1CCC(CC2CC2)C1 | C1COC(OC2CC2)C1 | 128.171 | 33.081 | 1.3019 | 2 | 0 |
68,254 | 2.36258 | 1.52114 | 1.45432 | 4.7605 | 76.47 | -0.279 | 0.0315 | 0.3105 | 1,026.8906 | 0.14695 | -401.915214 | -401.906614 | -401.90567 | -401.948033 | 32.952 | CC1(C#N)C2CC1(O)C2 | CC1(C#N)C2CC1(O)C2 | true | CCC1(C)C2CC1(C)C2 | C1C2CC1C2 | 123.155 | 31.3938 | 0.67098 | 2 | 1 |
65,340 | 3.71246 | 1.02831 | 0.97281 | 2.3101 | 74.47 | -0.2537 | 0.0158 | 0.2695 | 1,241.5892 | 0.13567 | -417.974567 | -417.965853 | -417.964909 | -418.008228 | 32.287 | OC1(CC1C#N)C1CN1 | N#CC1CC1(O)C1CN1 | false | CCC1CC1(C)C1CC1 | C1CC1C1CN1 | 124.143 | 30.4605 | -0.76722 | 3 | 2 |
42,409 | 5.07301 | 0.81335 | 0.78546 | 1.6389 | 78.4 | -0.2656 | 0.0151 | 0.2807 | 1,526.8578 | 0.158496 | -423.033876 | -423.024975 | -423.024031 | -423.068939 | 32.485 | O=C(OC1CC1)C1CC1 | O=C(OC1CC1)C1CC1 | true | CC(CC1CC1)C1CC1 | O=C(OC1CC1)C1CC1 | 126.155 | 31.838 | 1.102 | 2 | 0 |
112,829 | 2.98029 | 1.14431 | 0.93839 | 2.0192 | 81.45 | -0.2263 | 0.076 | 0.3022 | 1,322.6205 | 0.195138 | -404.331046 | -404.322025 | -404.321081 | -404.364637 | 34.843 | CC1CC(CO)C2CN12 | CC1CC(CO)C2CN12 | true | CCC1CC(C)C2CC12 | C1CC2CN2C1 | 127.187 | 35.1488 | 0.0713 | 2 | 1 |
69,968 | 2.45206 | 1.87181 | 1.36336 | 1.8042 | 74.16 | -0.2424 | 0.0682 | 0.3106 | 995.2832 | 0.158346 | -422.962753 | -422.954614 | -422.95367 | -422.994763 | 32.488 | CC12COC1C1CC21O | CC12COC1C1CC12O | false | CC12CCC1C1CC12C | C1OC2C1C1CC12 | 126.155 | 30.9038 | 0.1561 | 2 | 1 |
132,446 | 3.24914 | 1.38431 | 0.97159 | 2.1776 | 72.32 | -0.189 | -0.0302 | 0.1588 | 1,102.4589 | 0.101506 | -478.005386 | -477.997939 | -477.996994 | -478.037171 | 29.095 | NC1=CC=C(F)OC1=N | N=c1oc(F)ccc1N | false | CC1CCC(C)C(C)C1 | N=c1cccco1 | 128.106 | 28.9331 | 0.48037 | 3 | 2 |
11,130 | 6.59358 | 0.98988 | 0.92624 | 4.2563 | 67.33 | -0.239 | 0.0278 | 0.2668 | 1,224.0619 | 0.141864 | -400.999723 | -400.991159 | -400.990215 | -401.034337 | 29.27 | OCC1CN(C1)C=O | O=CN1CC(CO)C1 | false | CCC1CC(CC)C1 | C1CNC1 | 115.132 | 28.2128 | -0.9331 | 2 | 1 |
18,583 | 3.67885 | 1.9586 | 1.5744 | 1.6836 | 71.83 | -0.2369 | 0.0141 | 0.251 | 856.4664 | 0.155996 | -347.804295 | -347.797504 | -347.79656 | -347.835134 | 27.358 | OC1CC2CC=CC12 | OC1CC2CC=CC12 | true | CC1CC2CCCC12 | C1=CC2CCC2C1 | 110.156 | 31.3608 | 0.9433 | 1 | 1 |
25,930 | 2.75818 | 1.63146 | 1.04546 | 3.9888 | 72.51 | -0.2304 | -0.0187 | 0.2118 | 1,090.1767 | 0.1259 | -434.148754 | -434.140564 | -434.13962 | -434.181647 | 30.619 | CC1=NC=CN1C(N)=O | Cc1nccn1C(N)=O | false | CC(C)C1CCCC1C | c1c[nH]cn1 | 125.131 | 31.9454 | 0.11832 | 3 | 1 |
86,578 | 2.88003 | 1.15902 | 0.92389 | 4.6909 | 72.08 | -0.2405 | 0.0163 | 0.2568 | 1,283.5268 | 0.160304 | -456.358448 | -456.349335 | -456.34839 | -456.39258 | 33.878 | CC1[NH2+]C(C1N)C([O-])=O | CC1[NH2+]C(C(=O)[O-])C1N | false | CC(C)C1CC(C)C1C | C1C[NH2+]C1 | 130.147 | 28.1578 | -3.6023 | 3 | 2 |
121,805 | 3.08679 | 0.77727 | 0.72757 | 1.3246 | 89.18 | -0.249 | 0.0478 | 0.2968 | 1,720.9609 | 0.20084 | -388.255966 | -388.24434 | -388.243396 | -388.29503 | 41.824 | CCCOC(C)(C)C#C | C#CC(C)(C)OCCC | false | CCCCC(C)(C)CC | 126.199 | 39.155 | 1.8248 | 1 | 0 | |
100,957 | 2.14718 | 1.12962 | 0.95949 | 1.2028 | 81.64 | -0.2528 | 0.0679 | 0.3207 | 1,391.6276 | 0.202312 | -425.414005 | -425.402851 | -425.401907 | -425.450367 | 40.532 | CC(CO)C1(C)OC1C | CC(CO)C1(C)OC1C | true | CCC(C)C1(C)CC1C | C1CO1 | 130.187 | 35.2018 | 0.7922 | 2 | 1 |
17,393 | 4.51925 | 1.6858 | 1.56511 | 1.8183 | 71.04 | -0.2486 | 0.0833 | 0.3318 | 880.1613 | 0.154257 | -347.751232 | -347.744327 | -347.743383 | -347.78228 | 27.24 | C1CC2(C1)CC1OC21 | C1CC2(C1)CC1OC12 | false | C1CC2(C1)CC1CC12 | C1CC2(C1)CC1OC12 | 110.156 | 29.562 | 1.3278 | 1 | 0 |
8,460 | 3.69168 | 1.85673 | 1.62428 | 1.3411 | 74.88 | -0.2325 | 0.093 | 0.3255 | 905.0254 | 0.177633 | -349.000218 | -348.992704 | -348.991759 | -349.031312 | 30.358 | CC1OC2(C)CC1C2 | CC1OC2(C)CC1C2 | true | CC1CC2(C)CC1C2 | C1OC2CC1C2 | 112.172 | 31.676 | 1.5738 | 1 | 0 |
100,809 | 2.09149 | 1.0563 | 0.88181 | 4.3445 | 86.68 | -0.2282 | 0.0287 | 0.2569 | 1,473.5201 | 0.203656 | -384.475122 | -384.464026 | -384.463082 | -384.511653 | 39.767 | CCC(C)N(C)CC#N | CCC(C)N(C)CC#N | true | CCCC(C)C(C)CC | 126.203 | 37.996 | 1.24028 | 2 | 0 | |
20,686 | 3.872 | 2.00017 | 1.32972 | 4.0967 | 65.29 | -0.2561 | -0.092 | 0.164 | 866.5581 | 0.095035 | -394.759296 | -394.752254 | -394.75131 | -394.791347 | 25.233 | CC1=NC(=N)ON=C1 | Cc1cnoc(=N)n1 | false | CC1CCCC(C)C1 | N=c1nccno1 | 111.104 | 24.8897 | -0.14251 | 4 | 1 |
83,059 | 2.72916 | 1.47988 | 1.24506 | 1.7402 | 84.85 | -0.2266 | -0.0013 | 0.2253 | 1,080.4416 | 0.14663 | -364.754375 | -364.746059 | -364.745115 | -364.786783 | 32.594 | CN1C2CC=CC12C#C | C#CC12C=CCC1N2C | false | CCC12CCCC1C2C | C1=CC2NC2C1 | 119.167 | 36.872 | 0.6323 | 1 | 0 |
37,494 | 3.43521 | 2.28262 | 1.88105 | 3.9458 | 70.15 | -0.2005 | -0.0499 | 0.1506 | 762.2968 | 0.125023 | -400.599515 | -400.593736 | -400.592792 | -400.62907 | 25.525 | C1C2C3C1C1N=C3OC21 | C1C2C3N=C4OC3C1C42 | false | C1C2CC3C1C1CC3C21 | C1C2C3N=C4OC3C1C42 | 121.139 | 31.183 | 0.4318 | 2 | 0 |
83,900 | 2.55877 | 1.42552 | 1.20101 | 1.9132 | 85.87 | -0.2235 | 0.0418 | 0.2653 | 1,141.8894 | 0.170835 | -365.965147 | -365.956242 | -365.955298 | -365.998467 | 34.156 | CC1N2CCCC12C#C | C#CC12CCCN1C2C | false | CCC12CCCC1C2C | C1CC2CN2C1 | 121.183 | 36.966 | 0.8563 | 1 | 0 |
9,455 | 2.80476 | 1.7959 | 1.73947 | 3.2816 | 59.1 | -0.2662 | -0.0601 | 0.2061 | 830.5668 | 0.093526 | -398.607824 | -398.59997 | -398.599026 | -398.640428 | 27.575 | OC1(CCC1=O)C#N | N#CC1(O)CCC1=O | false | CCC1(C)CCC1C | O=C1CCC1 | 111.1 | 24.8038 | -0.39602 | 3 | 1 |
37,752 | 3.17946 | 1.73176 | 1.17249 | 3.1059 | 82.98 | -0.216 | -0.0718 | 0.1442 | 986.4354 | 0.11463 | -383.527404 | -383.520881 | -383.519937 | -383.558298 | 26.066 | O1C2C3C=C4C=CC13C24 | C1=CC23OC4C2C=C1C43 | false | C1CC23CC4C2CC1C43 | C1=CC23OC4C2C=C1C43 | 118.135 | 31.807 | 0.8798 | 1 | 0 |
19,958 | 3.97527 | 1.50644 | 1.1605 | 3.0755 | 65.96 | -0.241 | 0.0282 | 0.2692 | 1,002.0357 | 0.131805 | -379.909102 | -379.901545 | -379.900601 | -379.941748 | 27.218 | O=C1NCC1C1CN1 | O=C1NCC1C1CN1 | true | CC1CCC1C1CC1 | O=C1NCC1C1CN1 | 112.132 | 28.2904 | -1.2958 | 2 | 2 |
61,662 | 4.0692 | 0.84519 | 0.73701 | 2.1988 | 78.35 | -0.2489 | 0.031 | 0.2799 | 1,522.9293 | 0.156247 | -422.952498 | -422.942848 | -422.941904 | -422.988031 | 34.585 | CC(OC1COC1)C#C | C#CC(C)OC1COC1 | false | CCC(C)CC1CCC1 | C1COC1 | 126.155 | 33.987 | 0.4235 | 2 | 0 |
21,595 | 3.43208 | 1.89422 | 1.29461 | 2.9391 | 63.67 | -0.1939 | 0.0242 | 0.2181 | 904.9757 | 0.121444 | -395.988821 | -395.981281 | -395.980337 | -396.020463 | 28.374 | NC1=CNN=C1CO | Nc1c[nH]nc1CO | false | CCC1CCCC1C | c1cn[nH]c1 | 113.12 | 28.9229 | -0.5158 | 3 | 3 |
30,275 | 2.99333 | 1.56072 | 1.13372 | 1.5145 | 82.03 | -0.17 | 0.0546 | 0.2246 | 1,100.4588 | 0.162795 | -382.099207 | -382.091315 | -382.090371 | -382.131458 | 31.107 | CC1CNC2=C1C=CN2 | CC1CNc2[nH]ccc21 | false | CC1CCC2CCCC12 | c1cc2c([nH]1)NCC2 | 122.171 | 37.6974 | 1.5437 | 1 | 2 |
61,719 | 3.91278 | 0.88384 | 0.77333 | 0.6802 | 76.06 | -0.2349 | -0.0139 | 0.221 | 1,430.2144 | 0.123581 | -434.068302 | -434.059049 | -434.058105 | -434.102748 | 33.565 | NC(NC=O)=NCC#C | C#CCN=C(N)NC=O | false | CCCCC(C)CCC | 125.131 | 34.5221 | -1.3197 | 2 | 2 | |
71,867 | 3.06053 | 1.60404 | 1.30723 | 3.4999 | 72.41 | -0.2341 | -0.0111 | 0.2229 | 998.5635 | 0.135966 | -421.822595 | -421.815297 | -421.814353 | -421.854149 | 29.034 | CC12OC3CC(=O)C1C23 | CC12OC3CC(=O)C1C32 | false | CC1CC2CC3(C)C1C23 | O=C1CC2OC3C1C23 | 124.139 | 29.882 | 0.3627 | 2 | 0 |
35,996 | 3.18458 | 0.77941 | 0.68611 | 1.2051 | 85.18 | -0.2358 | 0.0308 | 0.2666 | 1,653.4861 | 0.145361 | -364.708327 | -364.698579 | -364.697635 | -364.745546 | 34.543 | C#CCC#CCN1CC1 | C#CCC#CCN1CC1 | true | CCCCCCC1CC1 | C1CN1 | 119.167 | 37.666 | 0.3287 | 1 | 0 |
70,904 | 2.65472 | 1.68693 | 1.28492 | 1.6431 | 81.85 | -0.2212 | 0.0901 | 0.3113 | 1,077.001 | 0.182902 | -387.073341 | -387.065177 | -387.064232 | -387.10531 | 33.005 | CC12CC3(C)COC1C23 | CC12COC3C1C3(C)C2 | false | CC12CCC3C1C3(C)C2 | C1OC2C3CC1C32 | 124.183 | 34.061 | 1.4313 | 1 | 0 |
34,172 | 3.97946 | 1.6103 | 1.40638 | 3.7412 | 68.4 | -0.2511 | -0.0064 | 0.2447 | 887.7888 | 0.103282 | -395.628965 | -395.622909 | -395.621965 | -395.65939 | 24.471 | N#CC12NC3C4C1N4C23 | N#CC12NC3C4C1N4C32 | false | CCC12CC3C4C(C31)C42 | N1C2C3C1C1C2N31 | 119.127 | 28.4707 | -1.33082 | 3 | 1 |
95,909 | 2.29496 | 1.48497 | 1.16294 | 1.0858 | 83.94 | -0.2576 | 0.0388 | 0.2964 | 1,169.7083 | 0.181272 | -387.075843 | -387.066096 | -387.065152 | -387.110116 | 37.103 | CC1CCCC1(O)C#C | C#CC1(O)CCCC1C | false | CCC1(C)CCCC1C | C1CCCC1 | 124.183 | 36.7978 | 1.1707 | 1 | 1 |
111,950 | 3.20118 | 1.29256 | 0.99379 | 4.4917 | 71.49 | -0.2304 | -0.058 | 0.1724 | 1,170.9523 | 0.135169 | -458.970689 | -458.961953 | -458.961008 | -459.005344 | 31.674 | COC1C=CC(=O)C1O | COC1C=CC(=O)C1O | true | CCC1CCC(C)C1C | O=C1C=CCC1 | 128.127 | 30.9508 | -0.4988 | 3 | 1 |
21,457 | 6.30241 | 1.48057 | 1.19892 | 4.1285 | 59.75 | -0.2352 | -0.0248 | 0.2104 | 913.683 | 0.086606 | -406.997871 | -406.991156 | -406.990212 | -407.02994 | 23.399 | N=CNC1=NNN=N1 | N=CNc1nn[nH]n1 | false | CCCC1CCCC1 | c1nn[nH]n1 | 112.096 | 26.5841 | -0.78133 | 4 | 3 |
122,510 | 4.39829 | 0.56028 | 0.53144 | 0.9398 | 91.4 | -0.2492 | 0.0911 | 0.3402 | 2,210.4087 | 0.227175 | -389.473393 | -389.462192 | -389.461248 | -389.511036 | 39.693 | CCC1CC1CCOC | CCC1CC1CCOC | true | CCCCC1CC1CC | C1CC1 | 128.215 | 38.381 | 2.069 | 1 | 0 |
90,166 | 2.78054 | 1.60056 | 1.38417 | 2.2265 | 78.12 | -0.2212 | 0.0709 | 0.2921 | 1,025.1619 | 0.173032 | -403.107453 | -403.09973 | -403.098785 | -403.139213 | 31.517 | OC1CC23CCCC12N3 | OC1CC23CCCC12N3 | true | CC1CC23CCCC12C3 | C1CC23CCC2(C1)N3 | 125.171 | 33.0725 | 0.0157 | 2 | 2 |
128,739 | 2.727 | 1.61108 | 1.01928 | 1.6814 | 65.55 | -0.2641 | -0.0917 | 0.1723 | 1,074.2075 | 0.087943 | -489.815499 | -489.807853 | -489.806909 | -489.847999 | 27.456 | COC1=NON=CC1=O | COc1noncc1=O | false | CCC1CCCCC1C | O=c1cnonc1 | 128.087 | 27.12 | -0.5616 | 5 | 0 |
30,345 | 2.87736 | 1.55751 | 1.0601 | 1.1976 | 81.14 | -0.2141 | 0.0205 | 0.2346 | 1,136.1628 | 0.16197 | -385.931812 | -385.924253 | -385.923309 | -385.963724 | 30 | CC1CCC2=COC=C12 | CC1CCc2cocc21 | false | CC1CCC2CCCC12 | c1occ2c1CCC2 | 122.167 | 35.444 | 2.3293 | 1 | 0 |
130,670 | 1.53481 | 0.98623 | 0.87604 | 0.3931 | 51.11 | -0.2921 | -0.119 | 0.1732 | 1,373.7252 | 0.030065 | -520.788601 | -520.775326 | -520.774382 | -520.836528 | 33.637 | O=C1N=NON=NC1=O | O=c1nnonnc1=O | false | CC1CCCCCC1C | O=c1nnonnc1=O | 128.047 | 22.428 | -2.42 | 7 | 0 |
60,948 | 3.48917 | 1.04975 | 0.95407 | 2.6849 | 76.32 | -0.2549 | -0.0337 | 0.2212 | 1,277.6184 | 0.158692 | -422.99804 | -422.989521 | -422.988577 | -423.031878 | 32.064 | OC(C=O)C1C2CCC12 | O=CC(O)C1C2CCC21 | false | CCC(C)C1C2CCC21 | C1CC2CC12 | 126.155 | 31.7748 | 0.2022 | 2 | 1 |
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