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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
118,865 | 3.52669 | 0.95469 | 0.88691 | 2.6789 | 81.94 | -0.2287 | 0.0783 | 0.307 | 1,403.7473 | 0.19325 | -404.297371 | -404.287845 | -404.286901 | -404.331611 | 36.244 | CC1(CCO)CC2CN12 | CC1(CCO)CC2CN21 | false | CCCC1(C)CC2CC21 | C1CN2CC12 | 127.187 | 35.2188 | 0.2154 | 2 | 1 |
20,982 | 4.79243 | 1.66889 | 1.26292 | 4.0017 | 60.8 | -0.2371 | -0.0563 | 0.1809 | 914.1446 | 0.106569 | -411.977781 | -411.97011 | -411.969166 | -412.010183 | 26.273 | CN(C)C1=NON=N1 | CN(C)c1nnon1 | false | CC(C)C1CCCC1 | c1nnon1 | 114.108 | 26.42 | -0.4694 | 5 | 0 |
43,635 | 5.62315 | 0.85388 | 0.77135 | 1.3673 | 73.32 | -0.2402 | -0.0313 | 0.2089 | 1,420.1199 | 0.146528 | -439.040857 | -439.032441 | -439.031497 | -439.075316 | 30.187 | O=C1CN(C1)C1COC1 | O=C1CN(C2COC2)C1 | false | CC1CC(C2CCC2)C1 | O=C1CN(C2COC2)C1 | 127.143 | 31.187 | -0.7301 | 3 | 0 |
119,533 | 4.39241 | 0.92784 | 0.84469 | 1.5726 | 75.62 | -0.2439 | 0.0008 | 0.2448 | 1,379.5915 | 0.158897 | -423.010026 | -423.001449 | -423.000505 | -423.04367 | 32.425 | OCCC12CC=CC1O2 | OCCC12CC=CC1O2 | true | CCCC12CCCC1C2 | C1=CC2OC2C1 | 126.155 | 33.0638 | 0.4663 | 2 | 1 |
117,186 | 2.10378 | 1.11565 | 0.87516 | 2.577 | 68.81 | -0.2541 | -0.0404 | 0.2138 | 1,387.0477 | 0.156116 | -497.290926 | -497.280532 | -497.279587 | -497.32731 | 36.304 | COCC(=O)C(O)CO | COCC(=O)C(O)CO | true | CCCC(C)C(C)CC | 134.131 | 29.9756 | -1.4449 | 4 | 2 | |
71,704 | 3.56796 | 1.49699 | 1.38895 | 2.199 | 70.21 | -0.2176 | 0.0714 | 0.289 | 959.9694 | 0.135999 | -421.766477 | -421.759324 | -421.75838 | -421.797365 | 30.054 | OC12CC3C4C1C2C34O | OC12CC3C4C1C2C34O | true | CC12CC3C4C1C2C34C | C1C2C3C2C2C1C32 | 124.139 | 28.4766 | -0.6421 | 2 | 2 |
20,221 | 3.50741 | 3.00255 | 2.13985 | 1.5542 | 65.85 | -0.2123 | 0.0787 | 0.291 | 680.5038 | 0.133244 | -346.532861 | -346.527278 | -346.526334 | -346.562382 | 23.271 | C1OC2C3C4C1C4C23 | C1OC2C3C4C1C4C23 | true | C1CC2C3C4C1C4C23 | C1OC2C3C4C1C4C23 | 108.14 | 27.19 | 0.507 | 1 | 0 |
505 | 80.09637 | 1.11623 | 1.11623 | 0.0009 | 71.63 | -0.2265 | 0.0026 | 0.2291 | 1,041.5974 | 0.094213 | -232.0639 | -232.056277 | -232.055333 | -232.096384 | 24.215 | CC#CC#CC | CC#CC#CC | true | CCCCCC | 78.114 | 26.9 | 1.033 | 0 | 0 | |
68,288 | 2.70227 | 1.51923 | 1.3929 | 1.5124 | 82.81 | -0.2324 | 0.0896 | 0.3221 | 1,069.6154 | 0.182893 | -387.033917 | -387.02573 | -387.024786 | -387.066453 | 32.366 | CC12CC(C1)C21CCO1 | CC12CC(C1)C21CCO1 | true | CC12CC(C1)C21CCC1 | C1CC2(O1)C1CC2C1 | 124.183 | 34.131 | 1.5754 | 1 | 0 |
101,772 | 4.37221 | 0.66111 | 0.60727 | 1.3357 | 72.56 | -0.2656 | 0.058 | 0.3236 | 1,814.4655 | 0.168842 | -477.465101 | -477.45419 | -477.453246 | -477.502532 | 38.035 | CC(CO)COC(N)=O | CC(CO)COC(N)=O | true | CCC(C)CCC(C)C | 133.147 | 31.7852 | -0.2899 | 3 | 2 | |
117,031 | 3.31487 | 0.81199 | 0.72271 | 2.0177 | 70.8 | -0.2459 | -0.1125 | 0.1334 | 1,595.8399 | 0.131154 | -458.99015 | -458.979804 | -458.97886 | -459.027299 | 34.338 | CCCC(=O)C(=O)C=O | CCCC(=O)C(=O)C=O | true | CCCC(C)C(C)CC | 128.127 | 30.986 | 0.1236 | 3 | 0 | |
68,073 | 2.37099 | 1.61912 | 1.17662 | 0.1322 | 92.16 | -0.2702 | 0.077 | 0.3472 | 1,194.8427 | 0.230679 | -352.376178 | -352.367357 | -352.366413 | -352.408555 | 36.649 | CC12CC(C)(C1)CCC2 | CC12CCCC(C)(C1)C2 | false | CC12CCCC(C)(C1)C2 | C1CC2CC(C1)C2 | 124.227 | 39.299 | 2.9767 | 0 | 0 |
53,171 | 3.06687 | 1.05448 | 0.88042 | 2.5373 | 79.85 | -0.2342 | -0.0256 | 0.2086 | 1,340.2805 | 0.122668 | -400.692021 | -400.683268 | -400.682324 | -400.727175 | 30.876 | CC#CC1N2CC2C1=O | CC#CC1C(=O)C2CN12 | false | CCCC1C(C)C2CC12 | O=C1CN2CC12 | 121.139 | 32.739 | -0.3548 | 2 | 0 |
92,105 | 2.74455 | 1.72308 | 1.46278 | 2.4983 | 73.69 | -0.2319 | 0.079 | 0.3108 | 979.9169 | 0.160338 | -423.001062 | -422.993545 | -422.9926 | -423.032603 | 30.74 | CC12OC3CC(O)C1C23 | CC12OC3CC(O)C1C32 | false | CC1CC2CC3(C)C1C23 | C1CC2C3OC1C23 | 126.155 | 30.8818 | 0.1545 | 2 | 1 |
11,724 | 4.88476 | 1.44757 | 1.25384 | 3.3943 | 71.32 | -0.2222 | -0.0215 | 0.2007 | 984.6133 | 0.141321 | -363.825038 | -363.817335 | -363.816391 | -363.856959 | 28.594 | CN1CC2(CC12)C=O | CN1CC2(C=O)CC12 | false | CCC12CC(C)C1C2 | C1NC2CC12 | 111.144 | 29.532 | -0.1106 | 2 | 0 |
19,428 | 3.90889 | 1.92637 | 1.60861 | 1.3945 | 70.91 | -0.2254 | 0.0883 | 0.3137 | 853.8872 | 0.155251 | -347.77327 | -347.766527 | -347.765583 | -347.80394 | 27.256 | C1CC11COC2CC12 | C1C2OCC3(CC3)C12 | false | C1CC2(CC2)C2CC12 | C1C2OCC3(CC3)C12 | 110.156 | 29.514 | 1.1853 | 1 | 0 |
101,926 | 2.01951 | 1.37632 | 0.94992 | 4.0546 | 71.84 | -0.2511 | 0.0114 | 0.2625 | 1,278.0199 | 0.159645 | -456.338176 | -456.328784 | -456.32784 | -456.373218 | 33.658 | C[NH2+]C(C1CN1)C([O-])=O | C[NH2+]C(C(=O)[O-])C1CN1 | false | CCC(C(C)C)C1CC1 | C1CN1 | 130.147 | 28.4351 | -3.7301 | 3 | 2 |
6,363 | 5.69697 | 1.07411 | 0.91695 | 5.9599 | 56.52 | -0.2653 | -0.0172 | 0.2481 | 1,179.607 | 0.1063 | -453.054346 | -453.045792 | -453.044848 | -453.088295 | 29.797 | NC(=O)NC(=O)CO | NC(=O)NC(=O)CO | true | CCC(C)CC(C)C | 118.092 | 24.8119 | -1.8264 | 3 | 3 | |
105,640 | 1.82167 | 1.5685 | 1.39271 | 4.3413 | 75.9 | -0.2418 | 0.0175 | 0.2592 | 1,103.4673 | 0.158753 | -419.189031 | -419.179556 | -419.178612 | -419.223449 | 34.417 | CN1CCC1(CO)C#N | CN1CCC1(C#N)CO | false | CCC1(CC)CCC1C | C1CNC1 | 126.159 | 32.6768 | -0.42342 | 3 | 1 |
22,361 | 2.21249 | 1.33201 | 0.87899 | 1.681 | 89.15 | -0.2113 | -0.0194 | 0.1919 | 1,353.389 | 0.169897 | -403.143308 | -403.133773 | -403.132829 | -403.178 | 35.405 | CC1CC(C)=CC1=NO | CC1=CC(=NO)C(C)C1 | false | CCC1CC(C)CC1C | N=C1C=CCC1 | 125.171 | 36.7595 | 1.8027 | 2 | 1 |
2,140 | 4.09161 | 3.20294 | 1.83762 | 1.1166 | 60.23 | -0.2214 | -0.0032 | 0.2182 | 671.4364 | 0.115279 | -320.782427 | -320.775737 | -320.774793 | -320.813527 | 23.442 | CN1C=NCC1=N | CN1C=NCC1=N | true | CC1CCCC1C | N=C1CN=CN1 | 97.121 | 28.8487 | -0.06263 | 2 | 1 |
31,316 | 2.19589 | 1.5181 | 0.92144 | 1.7284 | 79.5 | -0.214 | -0.0197 | 0.1943 | 1,202.5269 | 0.111525 | -420.614705 | -420.606212 | -420.605268 | -420.64845 | 30.995 | OCC1=C(OC=C1)C#C | C#Cc1occc1CO | false | CCC1CCCC1CC | c1ccoc1 | 122.123 | 32.5658 | 0.7532 | 2 | 1 |
58,651 | 1.83169 | 1.49683 | 1.15939 | 1.4686 | 89.34 | -0.2286 | 0.044 | 0.2726 | 1,245.2513 | 0.190694 | -367.151967 | -367.141412 | -367.140468 | -367.186733 | 39.708 | CC(C)C1(CN1C)C#C | C#CC1(C(C)C)CN1C | false | CCC1(C(C)C)CC1C | C1CN1 | 123.199 | 39.032 | 0.9598 | 1 | 0 |
93,385 | 3.13467 | 1.37897 | 1.07414 | 3.724 | 72.09 | -0.2376 | 0.0277 | 0.2653 | 1,110.6259 | 0.14996 | -439.113682 | -439.105716 | -439.104771 | -439.146053 | 31.097 | OC1CNC(=O)C2CC12 | O=C1NCC(O)C2CC12 | false | CC1CCC(C)C2CC12 | O=C1NCCC2CC12 | 127.143 | 30.6135 | -0.8868 | 2 | 2 |
68,987 | 3.38019 | 1.08993 | 0.97242 | 4.7468 | 73.23 | -0.2347 | 0.0345 | 0.2692 | 1,224.2963 | 0.135706 | -417.97167 | -417.963076 | -417.962132 | -418.005407 | 31.982 | OC12CC1(CC#N)NC2 | N#CCC12CC1(O)CN2 | false | CCCC12CCC1(C)C2 | C1NC2CC12 | 124.143 | 30.5305 | -0.62312 | 3 | 2 |
119,287 | 2.19587 | 1.22316 | 0.91845 | 3.4055 | 76.38 | -0.2495 | 0.018 | 0.2674 | 1,336.8931 | 0.158574 | -419.18274 | -419.17317 | -419.172226 | -419.218085 | 33.894 | CCNC1(COC1)C#N | CCNC1(C#N)COC1 | false | CCCC1(CC)CCC1 | C1COC1 | 126.159 | 32.8397 | -0.11152 | 3 | 1 |
39,442 | 2.40486 | 1.94935 | 1.32893 | 1.2047 | 78.04 | -0.242 | 0.0777 | 0.3197 | 1,013.2021 | 0.174076 | -403.117607 | -403.110334 | -403.10939 | -403.149009 | 29.94 | C1CC23NC2CCOC13 | C1CC2NC23CCC3O1 | false | C1CC2CCC23CC3C1 | C1CC2NC23CCC3O1 | 125.171 | 33.2457 | 0.2797 | 2 | 1 |
97,770 | 3.70974 | 0.69388 | 0.64257 | 2.9885 | 87.13 | -0.2394 | 0.0229 | 0.2623 | 1,802.9771 | 0.168438 | -403.094506 | -403.083904 | -403.08296 | -403.131506 | 37.666 | CC1(C)NC1C#CCO | CC1(C)NC1C#CCO | true | CCCCC1CC1(C)C | C1CN1 | 125.171 | 35.8645 | -0.2675 | 2 | 2 |
21,518 | 3.79089 | 1.92658 | 1.27803 | 3.2225 | 60.14 | -0.2428 | -0.0186 | 0.2242 | 846.2325 | 0.073519 | -393.595609 | -393.588906 | -393.587962 | -393.626505 | 24.411 | NC1=C(C=NO1)C#N | N#Cc1cnoc1N | false | CCC1CCCC1C | c1cnoc1 | 109.088 | 25.6304 | 0.12848 | 4 | 1 |
3,796 | 8.25739 | 2.07363 | 1.67828 | 3.9986 | 48.88 | -0.2498 | -0.0573 | 0.1925 | 688.0612 | 0.078692 | -372.694726 | -372.688469 | -372.687525 | -372.725085 | 21.33 | CNC1=NON=N1 | CNc1nnon1 | false | CCC1CCCC1 | c1nnon1 | 100.081 | 21.6397 | -0.4937 | 5 | 1 |
83,908 | 2.48567 | 1.53794 | 1.23636 | 4.0364 | 74 | -0.2382 | 0.0141 | 0.2522 | 1,056.7881 | 0.137775 | -417.997354 | -417.989309 | -417.988365 | -418.029873 | 30.546 | NC1C2CCOC12C#N | N#CC12OCCC1C2N | false | CCC12CCCC1C2C | C1CC2CC2O1 | 124.143 | 30.3784 | -0.37382 | 3 | 1 |
12,161 | 3.66231 | 1.56578 | 1.20384 | 3.3179 | 61.16 | -0.2703 | -0.0132 | 0.2571 | 949.3747 | 0.096 | -394.774643 | -394.767046 | -394.766101 | -394.806937 | 26.829 | NC1C(OC1=N)C#N | N#CC1OC(=N)C1N | false | CCC1CC(C)C1C | N=C1CCO1 | 111.104 | 26.1881 | -0.78665 | 4 | 2 |
110,030 | 2.09567 | 1.66093 | 1.07265 | 3.8534 | 79.22 | -0.2253 | 0.0634 | 0.2887 | 1,197.1593 | 0.183883 | -420.467801 | -420.458327 | -420.457383 | -420.502365 | 34.9 | CCN1C(C)CNC1=O | CCN1C(=O)NCC1C | false | CCC1C(C)CCC1C | O=C1NCCN1 | 128.175 | 35.2407 | 0.42 | 1 | 1 |
34,367 | 2.67255 | 1.68773 | 1.3123 | 2.4039 | 78.79 | -0.2291 | 0.0115 | 0.2406 | 1,003.1222 | 0.137043 | -380.822447 | -380.814793 | -380.813848 | -380.854579 | 29.707 | C#CC12CCN1C=NC2 | C#CC12CCN1C=NC2 | true | CCC12CCCC1CC2 | C1=NCC2CCN12 | 120.155 | 36.246 | 0.106 | 2 | 0 |
103,171 | 2.00111 | 1.39593 | 1.10652 | 2.2973 | 81.65 | -0.2372 | 0.0675 | 0.3047 | 1,263.6193 | 0.202976 | -425.417096 | -425.406378 | -425.405434 | -425.453037 | 39.493 | CC1OC(C)C1(C)CO | CC1OC(C)C1(C)CO | true | CCC1(C)C(C)CC1C | C1COC1 | 130.187 | 35.2018 | 0.7922 | 2 | 1 |
88,149 | 2.65693 | 1.58955 | 1.18073 | 2.2898 | 66.73 | -0.2453 | 0.0115 | 0.2568 | 1,037.7332 | 0.124129 | -475.008216 | -475.000241 | -474.999297 | -475.04086 | 29.948 | OC1CC11OCOC1=N | N=C1OCOC12CC2O | false | CC1CCCC12CC2C | N=C1OCOC12CC2 | 129.115 | 28.1185 | -0.52863 | 4 | 2 |
13,845 | 4.33054 | 1.4582 | 1.26994 | 3.3345 | 70.13 | -0.2329 | 0.0148 | 0.2477 | 988.1781 | 0.143225 | -363.912468 | -363.904394 | -363.90345 | -363.945796 | 29.141 | NC(=O)C1CCC=C1 | NC(=O)C1C=CCC1 | false | CC(C)C1CCCC1 | C1=CCCC1 | 111.144 | 31.0584 | 0.4379 | 1 | 1 |
44,400 | 3.79133 | 1.54213 | 1.52051 | 2.6489 | 71.73 | -0.2377 | -0.0322 | 0.2054 | 900.3341 | 0.113403 | -416.651215 | -416.644774 | -416.64383 | -416.681772 | 26.704 | N=C1OC2C3NC12C=C3 | N=C1OC2C3C=CC12N3 | false | CC1CC2C3CCC12C3 | N=C1OC2C3C=CC12N3 | 122.127 | 31.3944 | -0.35713 | 3 | 2 |
57,718 | 3.22421 | 0.76557 | 0.71897 | 2.9223 | 79.38 | -0.2502 | -0.0211 | 0.2292 | 1,604.5849 | 0.154213 | -423.00071 | -422.990055 | -422.989111 | -423.036943 | 38.143 | CC(O)(CCC=O)C#C | C#CC(C)(O)CCC=O | false | CCCCC(C)(C)CC | 126.155 | 34.7548 | 0.3497 | 2 | 1 | |
48,714 | 3.64132 | 1.35706 | 1.15837 | 2.0006 | 72.49 | -0.2511 | -0.0207 | 0.2304 | 1,051.5754 | 0.136551 | -421.817749 | -421.810564 | -421.80962 | -421.849353 | 28.423 | O=CC12CC1C1OC1C2 | O=CC12CC3OC3C1C2 | false | CCC12CC3CC3C1C2 | C1C2CC2C2OC12 | 124.139 | 29.882 | 0.3627 | 2 | 0 |
63,298 | 2.17458 | 1.4929 | 1.10335 | 5.5668 | 80.14 | -0.2469 | -0.0183 | 0.2287 | 1,180.7072 | 0.157693 | -419.241666 | -419.232228 | -419.231284 | -419.275828 | 34.683 | CC1(C)CC(=O)N1C=N | CC1(C)CC(=O)N1C=N | true | CCC1C(C)CC1(C)C | O=C1CCN1 | 126.159 | 34.3257 | 0.60437 | 2 | 1 |
123,816 | 5.46338 | 0.97629 | 0.87645 | 1.6718 | 71.26 | -0.2476 | -0.0015 | 0.2461 | 1,297.5654 | 0.124551 | -437.853115 | -437.845559 | -437.844614 | -437.886109 | 28.233 | C1CC1OC1=NOC=C1 | c1cc(OC2CC2)no1 | false | C1CCC(CC2CC2)C1 | c1cc(OC2CC2)no1 | 125.127 | 30.153 | 1.2158 | 3 | 0 |
83,306 | 2.51159 | 1.91972 | 1.52644 | 1.3753 | 59.6 | -0.2537 | -0.0422 | 0.2115 | 887.4466 | 0.11333 | -494.903417 | -494.896305 | -494.895361 | -494.935097 | 27.189 | OC1C2OCC(O2)C1=O | O=C1C2COC(O2)C1O | false | CC1C2CCC(C2)C1C | O=C1CC2OCC1O2 | 130.099 | 25.6268 | -1.3285 | 4 | 1 |
94,619 | 3.20403 | 0.9212 | 0.79414 | 1.3309 | 85.68 | -0.2522 | 0.0733 | 0.3255 | 1,525.0839 | 0.205793 | -388.262822 | -388.25329 | -388.252346 | -388.297847 | 36.11 | OC1CCC1CC1CC1 | OC1CCC1CC1CC1 | true | CC1CCC1CC1CC1 | C1CC(CC2CC2)C1 | 126.199 | 36.0718 | 1.5574 | 1 | 1 |
94,079 | 4.01266 | 0.87276 | 0.7645 | 2.9573 | 86.89 | -0.2431 | -0.0172 | 0.226 | 1,538.2989 | 0.206473 | -388.333664 | -388.324354 | -388.323409 | -388.368009 | 35.422 | CC1CCC(CC1)C=O | CC1CCC(C=O)CC1 | false | CCC1CCC(C)CC1 | C1CCCCC1 | 126.199 | 37.186 | 2.0116 | 1 | 0 |
75,437 | 2.83902 | 1.13725 | 0.84545 | 0.6386 | 91.49 | -0.2321 | 0.0284 | 0.2606 | 1,394.4135 | 0.182519 | -349.951413 | -349.942288 | -349.941343 | -349.984964 | 35.34 | CC1=CCCC(C1)C#C | C#CC1CCC=C(C)C1 | false | CCC1CCCC(C)C1 | C1=CCCCC1 | 120.195 | 39.931 | 2.366 | 0 | 0 |
85,187 | 2.16746 | 1.70144 | 1.1323 | 1.2509 | 71.18 | -0.2516 | -0.0405 | 0.2111 | 1,095.2065 | 0.146901 | -439.053203 | -439.044544 | -439.0436 | -439.087327 | 32.188 | OC1CC(=O)C1C1CN1 | O=C1CC(O)C1C1CN1 | false | CC1CC(C)C1C1CC1 | O=C1CCC1C1CN1 | 127.143 | 30.9115 | -1.0919 | 3 | 2 |
75,855 | 3.25313 | 1.38547 | 0.98361 | 1.5348 | 70.22 | -0.2694 | -0.0761 | 0.1933 | 1,107.7759 | 0.101297 | -432.923352 | -432.915155 | -432.914211 | -432.956569 | 28.664 | CN1C(=O)CN=C1C#N | CN1C(=O)CN=C1C#N | true | CCC1CCC(C)C1C | O=C1CN=CN1 | 123.115 | 30.685 | -0.61952 | 3 | 0 |
66,047 | 2.39208 | 1.37099 | 1.11655 | 5.1034 | 70.6 | -0.3124 | -0.0158 | 0.2966 | 1,110.3168 | 0.111963 | -416.815481 | -416.806875 | -416.805931 | -416.848911 | 31.17 | OC1(CCC1C#N)C#N | N#CC1CCC1(O)C#N | false | CCC1CCC1(C)CC | C1CCC1 | 122.127 | 28.8998 | 0.17466 | 3 | 1 |
123,563 | 3.97448 | 1.57614 | 1.23827 | 4.738 | 73.95 | -0.2293 | 0.0035 | 0.2328 | 972.9933 | 0.12867 | -396.917488 | -396.911203 | -396.910259 | -396.948012 | 25.682 | C1C2CC3=C(NN=N3)C12 | C1c2nn[nH]c2C2CC12 | false | C1CC2CC3CC3C2C1 | C1c2nn[nH]c2C2CC12 | 121.143 | 30.9347 | 0.4643 | 2 | 1 |
95,026 | 2.43306 | 1.79446 | 1.36591 | 1.2348 | 80.21 | -0.2374 | 0.0682 | 0.3056 | 1,029.2103 | 0.184954 | -387.062381 | -387.054598 | -387.053654 | -387.094569 | 31.634 | OC1CCC2C3CC3C12 | OC1CCC2C3CC3C12 | true | CC1CCC2C3CC3C12 | C1CC2C(C1)C1CC21 | 124.183 | 33.8178 | 1.0232 | 1 | 1 |
11,356 | 4.29441 | 1.31353 | 1.18722 | 1.1408 | 73.07 | -0.2392 | 0.0296 | 0.2688 | 1,111.1835 | 0.165779 | -365.097887 | -365.089313 | -365.088369 | -365.131726 | 30.647 | CCC1=NC(C)CO1 | CCC1=NC(C)CO1 | true | CCC1CCC(C)C1 | C1=NCCO1 | 113.16 | 33.14 | 1.2136 | 2 | 0 |
39,975 | 3.54852 | 1.54721 | 1.40152 | 1.4267 | 81.41 | -0.2336 | 0.0901 | 0.3237 | 999.1975 | 0.17373 | -365.960968 | -365.95408 | -365.953136 | -365.991955 | 29.123 | C1CC11CN2C3CC1C23 | C1C2C3C1C1(CC1)CN23 | false | C1C2C3CC4(CC4)C1C23 | C1C2C3C1C1(CC1)CN23 | 121.183 | 34.056 | 0.8529 | 1 | 0 |
92,721 | 2.37747 | 1.62208 | 1.07445 | 2.1905 | 75.82 | -0.22 | -0.0085 | 0.2115 | 1,130.1932 | 0.149177 | -435.32493 | -435.316316 | -435.315372 | -435.358207 | 32.289 | CC1CN=C(N)N1C=O | CC1CN=C(N)N1C=O | true | CCC1C(C)CCC1C | C1=NCCN1 | 127.147 | 33.8544 | -0.8384 | 3 | 1 |
108,270 | 2.31572 | 1.63261 | 1.16767 | 1.0525 | 84.85 | -0.2213 | 0.0215 | 0.2429 | 1,131.5032 | 0.183556 | -387.069876 | -387.061384 | -387.06044 | -387.102713 | 33.364 | OCC12CCC1=CCC2 | OCC12CCC=C1CC2 | false | CCC12CCCC1CC2 | C1=C2CCC2CC1 | 124.183 | 36.0698 | 1.4791 | 1 | 1 |
55,410 | 2.48186 | 1.4819 | 0.96488 | 5.9761 | 79.04 | -0.2028 | -0.0066 | 0.1962 | 1,202.4538 | 0.148807 | -439.108603 | -439.099914 | -439.09897 | -439.142399 | 31.684 | CC(=O)[C-]1[NH2+]CCC1=O | CC(=O)[C-]1[NH2+]CCC1=O | true | CC(C)C1CCCC1C | O=C1[CH-][NH2+]CC1 | 127.143 | 30.3404 | -1.35641 | 2 | 1 |
19,385 | 3.06952 | 2.42883 | 1.63558 | 2.1832 | 66.66 | -0.245 | -0.0228 | 0.2221 | 797.83 | 0.118923 | -362.617329 | -362.61066 | -362.609716 | -362.648028 | 25.732 | O=C1C2CN2C11CC1 | O=C1C2CN2C12CC2 | false | CC1C2CC2C12CC2 | O=C1C2CN2C12CC2 | 109.128 | 27.466 | -0.2141 | 2 | 0 |
31,552 | 3.32207 | 1.17744 | 0.88286 | 1.2623 | 69.99 | -0.17 | 0.0449 | 0.215 | 1,274.5171 | 0.124678 | -471.224406 | -471.215237 | -471.214293 | -471.258329 | 33.021 | CNC1=NC(N)=C(O)O1 | CNc1nc(N)c(O)o1 | false | CCC1CC(C)C(C)C1 | c1cocn1 | 129.119 | 32.1269 | 0.0041 | 5 | 3 |
110,498 | 4.75924 | 1.15622 | 1.12588 | 2.7441 | 75.9 | -0.2247 | -0.014 | 0.2108 | 1,119.7344 | 0.149469 | -401.853146 | -401.846024 | -401.84508 | -401.88479 | 28.829 | OCC1C2C3C=CC2N13 | OCC1C2C3C=CC2N31 | false | CCC1C2C3CCC2C13 | C1=CC2C3CN2C13 | 123.155 | 32.9188 | -0.4003 | 2 | 1 |
50,666 | 2.07742 | 1.73418 | 1.11566 | 1.026 | 72.44 | -0.2473 | -0.0277 | 0.2196 | 1,102.6152 | 0.147957 | -439.062492 | -439.054205 | -439.053261 | -439.09641 | 30.432 | O=CC1COCC11CN1 | O=CC1COCC12CN2 | false | CCC1CCCC12CC2 | C1CC2(CN2)CO1 | 127.143 | 31.1067 | -0.8263 | 3 | 1 |
19,227 | 3.33244 | 2.05081 | 1.50578 | 2.2015 | 59.02 | -0.2571 | -0.0457 | 0.2115 | 808.8994 | 0.094578 | -398.579126 | -398.572263 | -398.571319 | -398.610624 | 24.571 | O=CC1C2CN2C1=O | O=CC1C(=O)N2CC12 | false | CCC1C(C)C2CC12 | O=C1CC2CN12 | 111.1 | 25.055 | -0.9741 | 2 | 0 |
82,612 | 2.44778 | 1.79191 | 1.42502 | 1.8267 | 74.41 | -0.2345 | 0.0695 | 0.304 | 994.1908 | 0.160306 | -422.969184 | -422.96146 | -422.960516 | -423.001155 | 30.996 | CC1C2OC3C(O)C3C12 | CC1C2OC3C(O)C3C12 | true | CC1C2CC3C(C)C3C12 | C1C2OC3CC3C12 | 126.155 | 30.8118 | 0.0104 | 2 | 1 |
26,001 | 3.64637 | 1.00005 | 0.90159 | 2.7997 | 74.5 | -0.2251 | -0.0123 | 0.2127 | 1,302.579 | 0.135109 | -421.873581 | -421.864865 | -421.863921 | -421.909302 | 30.908 | CC(=O)CC1=COC=C1 | CC(=O)Cc1ccoc1 | false | CC(C)CC1CCCC1 | c1ccoc1 | 124.139 | 33.093 | 1.4111 | 2 | 0 |
15,487 | 3.54121 | 1.96753 | 1.2747 | 1.9264 | 67.2 | -0.2323 | -0.0301 | 0.2023 | 890.8987 | 0.108329 | -378.764074 | -378.757209 | -378.756265 | -378.795387 | 25.355 | N=C1CC=CN1C=O | N=C1CC=CN1C=O | true | CCC1CCCC1C | N=C1CC=CN1 | 110.116 | 29.3867 | 0.33947 | 2 | 1 |
119,577 | 2.92445 | 1.09821 | 0.93307 | 2.4762 | 79.96 | -0.248 | 0.073 | 0.3209 | 1,350.9994 | 0.181442 | -424.182657 | -424.173144 | -424.172199 | -424.217544 | 35.033 | COCC12CC1CC2O | COCC12CC1CC2O | true | CCCC12CC1CC2C | C1CC2CC12 | 128.171 | 33.0398 | 0.4037 | 2 | 1 |
59,478 | 2.96722 | 1.04052 | 0.92537 | 1.5347 | 83.19 | -0.2116 | 0.0709 | 0.2825 | 1,388.2265 | 0.192575 | -404.294538 | -404.284718 | -404.283773 | -404.329644 | 37.002 | CC(O)C1CN1C1CC1 | CC(O)C1CN1C1CC1 | true | CC(C)C1CC1C1CC1 | C1CC1N1CC1 | 127.187 | 35.1968 | 0.2138 | 2 | 1 |
14,066 | 3.38903 | 1.65662 | 1.36151 | 2.9452 | 74.07 | -0.2336 | -0.0154 | 0.2182 | 975.5018 | 0.152789 | -347.809434 | -347.801355 | -347.800411 | -347.842032 | 30.04 | CC1CC11CCC1=O | CC1CC12CCC2=O | false | CC1CCC12CC2C | O=C1CCC12CC2 | 110.156 | 30.455 | 1.3755 | 1 | 0 |
32,030 | 3.81328 | 1.18031 | 0.90699 | 4.6238 | 77.21 | -0.217 | -0.0222 | 0.1948 | 1,235.0611 | 0.126624 | -434.145569 | -434.137289 | -434.136345 | -434.17871 | 30.192 | CNC1=NC=CC(=O)N1 | CNc1nccc(=O)[nH]1 | false | CCC1CCCC(C)C1 | O=c1ccnc[nH]1 | 125.131 | 34.4044 | -0.1884 | 3 | 2 |
39,025 | 3.00135 | 1.66112 | 1.24534 | 0.4392 | 88.11 | -0.2124 | 0.0244 | 0.2369 | 1,069.7737 | 0.18577 | -349.96899 | -349.961677 | -349.960733 | -350.000371 | 30.538 | C1C2CC=C3CCCC123 | C1=C2CCCC23CC3C1 | false | C1CC2CCC3CC23C1 | C1=C2CCCC23CC3C1 | 120.195 | 37.091 | 2.5067 | 0 | 0 |
19,116 | 3.35378 | 3.35354 | 3.3535 | 0 | 68.99 | -0.2559 | 0.0755 | 0.3314 | 591.7634 | 0.133414 | -309.348006 | -309.343466 | -309.342522 | -309.376203 | 20.899 | C12C3C4C1C1C2C3C41 | C12C3C4C1C1C2C3C41 | true | C12C3C4C1C1C2C3C41 | C12C3C4C1C1C2C3C41 | 104.152 | 27.92 | 0.984 | 0 | 0 |
23,049 | 2.67295 | 1.3171 | 1.03571 | 1.1675 | 79.75 | -0.2251 | 0.0039 | 0.229 | 1,203.7102 | 0.15926 | -419.128517 | -419.11991 | -419.118966 | -419.161918 | 32.775 | ON=C1CNC11CCC1 | ON=C1CNC12CCC2 | false | CCC1CCC12CCC2 | N=C1CNC12CCC2 | 126.159 | 33.8062 | 0.3425 | 3 | 2 |
82,049 | 2.77954 | 1.45236 | 1.23766 | 2.2086 | 74.17 | -0.246 | 0.0724 | 0.3184 | 1,078.7327 | 0.158521 | -422.960324 | -422.952133 | -422.951189 | -422.993375 | 30.984 | CC1C2OC2C11COC1 | CC1C2OC2C12COC2 | false | CC1C2CC2C12CCC2 | C1OCC12CC1OC12 | 126.155 | 31.077 | 0.4201 | 2 | 0 |
125,740 | 3.20925 | 1.45326 | 1.00648 | 3.4549 | 68.52 | -0.2837 | -0.0692 | 0.2145 | 1,097.4931 | 0.101121 | -470.026814 | -470.01902 | -470.018076 | -470.059376 | 28.771 | CC1=NOC(=O)NC1=N | Cc1noc(=O)[nH]c1=N | false | CC1CCC(C)C(C)C1 | N=c1cnoc(=O)[nH]1 | 127.103 | 27.7154 | -0.84921 | 4 | 2 |
94,155 | 2.12432 | 1.49327 | 1.28745 | 3.4314 | 78.39 | -0.2428 | -0.0241 | 0.2186 | 1,142.955 | 0.180803 | -424.243186 | -424.233596 | -424.232652 | -424.277255 | 36.514 | CC(=O)C1(C)CCC1O | CC(=O)C1(C)CCC1O | true | CC(C)C1(C)CCC1C | C1CCC1 | 128.171 | 34.0288 | 0.7364 | 2 | 1 |
18,793 | 3.58773 | 2.35849 | 2.07569 | 1.1558 | 70.79 | -0.1925 | 0.073 | 0.2655 | 753.3009 | 0.155902 | -343.900969 | -343.894558 | -343.893614 | -343.931105 | 25.968 | CN1C2CN3CC1C23 | CN1C2CN3CC1C23 | true | CC1C2CC3CC1C32 | C1C2NC3CN1C23 | 110.16 | 30.7 | -0.6332 | 2 | 0 |
1,217 | 8.77188 | 1.34906 | 1.17834 | 2.2526 | 53.03 | -0.2699 | 0.0258 | 0.2957 | 927.336 | 0.08835 | -360.517106 | -360.509433 | -360.508489 | -360.549837 | 26.319 | NC(=O)OCC#C | C#CCOC(N)=O | false | CCCCC(C)C | 99.089 | 24.3684 | -0.2851 | 2 | 1 | |
80,903 | 2.04589 | 1.72014 | 1.4701 | 1.7476 | 75.62 | -0.2382 | 0.0601 | 0.2984 | 1,045.8667 | 0.169612 | -440.223953 | -440.214952 | -440.214008 | -440.256671 | 35.724 | CC1(O)C2NC1(C)C2O | CC1(O)C2NC1(C)C2O | true | CC1C2CC1(C)C2(C)C | C1C2CC1N2 | 129.159 | 31.9593 | -1.1576 | 3 | 3 |
28,015 | 5.04299 | 1.00239 | 0.87758 | 3.1811 | 74.75 | -0.1964 | 0.0281 | 0.2245 | 1,296.0859 | 0.137788 | -418.027289 | -418.019466 | -418.018522 | -418.060086 | 29.941 | OC1=CN(C=N1)C1CC1 | Oc1cn(C2CC2)cn1 | false | CC1CCC(C2CC2)C1 | c1cn(C2CC2)cn1 | 124.143 | 32.1628 | 0.9236 | 3 | 1 |
35,631 | 3.35169 | 1.37224 | 1.07987 | 1.8443 | 78.86 | -0.2449 | -0.0049 | 0.24 | 1,106.9556 | 0.136216 | -384.647415 | -384.639697 | -384.638753 | -384.679538 | 30.329 | C#CC1CC=CC2OC12 | C#CC1CC=CC2OC12 | true | CCC1CCCC2CC12 | C1=CC2OC2CC1 | 120.151 | 34.741 | 0.9631 | 1 | 0 |
81,515 | 2.25228 | 1.9759 | 1.19355 | 2.0339 | 71.13 | -0.2433 | 0.0185 | 0.2617 | 1,007.5045 | 0.122633 | -437.761555 | -437.753481 | -437.752537 | -437.793544 | 32.375 | NC1(C#C)C2OC1C2O | C#CC1(N)C2OC1C2O | false | CCC1(C)C2CC1C2C | C1C2CC1O2 | 125.127 | 30.4192 | -1.541 | 3 | 2 |
40,614 | 3.68311 | 1.31872 | 1.16238 | 2.859 | 75.19 | -0.2235 | 0.057 | 0.2804 | 1,086.4808 | 0.147964 | -401.815561 | -401.808155 | -401.807211 | -401.847912 | 29.046 | C1OC1C1C2C3CN3C12 | C1OC1C1C2C3CN3C12 | true | C1CC1C1C2C3CC3C12 | C1OC1C1C2C3CN3C12 | 123.155 | 31.002 | -0.3024 | 2 | 0 |
122,547 | 3.38056 | 0.67509 | 0.61738 | 1.8189 | 79.94 | -0.2206 | 0.0688 | 0.2894 | 1,850.7231 | 0.192767 | -441.434507 | -441.423918 | -441.422973 | -441.471136 | 37.713 | OCCCN1CC1CO | OCCCN1CC1CO | true | CCCCC1CC1CC | C1CN1 | 131.175 | 34.1496 | -0.9547 | 3 | 2 |
93,879 | 2.01818 | 1.66428 | 1.04451 | 4.6857 | 79.85 | -0.2259 | 0.0311 | 0.257 | 1,195.7725 | 0.172404 | -399.33353 | -399.324275 | -399.323331 | -399.367742 | 34.347 | CN1CCC(N)C1C#N | CN1CCC(N)C1C#N | true | CCC1C(C)CCC1C | C1CCNC1 | 125.175 | 34.6234 | -0.45862 | 3 | 1 |
73,023 | 3.037 | 1.19962 | 1.03005 | 2.047 | 83.38 | -0.2248 | 0.0795 | 0.3043 | 1,256.4174 | 0.18355 | -383.197631 | -383.188985 | -383.188041 | -383.231209 | 33.243 | CC12CCN1C2C1CN1 | CC12CCN1C2C1CN1 | true | CC12CCC1C2C1CC1 | C1NC1C1C2CCN21 | 124.187 | 35.3067 | -0.1952 | 2 | 1 |
83,989 | 2.58757 | 1.68165 | 1.38888 | 1.444 | 72.89 | -0.232 | 0.0157 | 0.2477 | 998.4703 | 0.149108 | -439.067685 | -439.059783 | -439.058839 | -439.100259 | 29.923 | CC1C2OCOC=NC12 | CC1C2N=COCOC12 | false | CC1C2CCCCCC12 | C1=NC2CC2OCO1 | 127.143 | 32.269 | 0.4059 | 3 | 0 |
97,545 | 2.81715 | 0.7449 | 0.71402 | 2.8075 | 89.77 | -0.2404 | -0.0234 | 0.217 | 1,754.6917 | 0.178373 | -387.087289 | -387.075971 | -387.075027 | -387.124944 | 39.418 | CCC#CC(C)(C)C=O | CCC#CC(C)(C)C=O | true | CCCCC(C)(C)CC | 124.183 | 37.912 | 1.6249 | 1 | 0 | |
81,165 | 2.49446 | 1.66924 | 1.25413 | 2.7363 | 75.52 | -0.2464 | -0.034 | 0.2125 | 1,053.1079 | 0.158821 | -423.012316 | -423.004033 | -423.003089 | -423.045385 | 31.514 | CC1C2CC1(OC2)C=O | CC1C2COC1(C=O)C2 | false | CCC12CCC(C1)C2C | C1OC2CC1C2 | 126.155 | 32.018 | 0.6103 | 2 | 0 |
110,812 | 2.3662 | 1.59706 | 1.20343 | 1.6102 | 74.24 | -0.2338 | 0.0186 | 0.2525 | 1,079.6095 | 0.133481 | -421.719675 | -421.711006 | -421.710062 | -421.753293 | 31.908 | COC1C2OC(C#C)C12 | C#CC1OC2C(OC)C12 | false | CCC1CC2C(CC)C12 | C1OC2CC12 | 124.139 | 31.781 | 0.0318 | 2 | 0 |
107,368 | 3.3829 | 1.15458 | 0.97644 | 1.8708 | 71.38 | -0.2512 | -0.0289 | 0.2223 | 1,210.6633 | 0.147993 | -439.088775 | -439.080484 | -439.07954 | -439.122197 | 31.447 | OCC12CC(=O)CC1N2 | O=C1CC2NC2(CO)C1 | false | CCC12CC(C)CC1C2 | O=C1CC2NC2C1 | 127.143 | 30.9815 | -0.9478 | 3 | 2 |
54,151 | 2.48926 | 1.49121 | 1.11176 | 5.3065 | 69.37 | -0.2457 | 0.0138 | 0.2595 | 1,118.9323 | 0.146436 | -476.250646 | -476.241694 | -476.24075 | -476.283743 | 34.624 | CC1([NH3+])CC1(O)C([O-])=O | CC1([NH3+])CC1(O)C(=O)[O-] | false | CC(C)C1(C)CC1(C)C | C1CC1 | 131.131 | 25.8669 | -3.1283 | 3 | 2 |
47,065 | 3.71242 | 1.34954 | 1.06718 | 2.2313 | 67.97 | -0.2432 | 0.0552 | 0.2984 | 1,086.1946 | 0.139755 | -455.170034 | -455.162673 | -455.161729 | -455.202225 | 28.255 | O=C1NCC2OCC2N1 | O=C1NCC2OCC2N1 | true | CC1CCC2CCC2C1 | O=C1NCC2OCC2N1 | 128.131 | 30.0624 | -0.9334 | 2 | 2 |
85,420 | 2.31323 | 1.40335 | 1.09982 | 4.0111 | 82.18 | -0.2334 | 0.0394 | 0.2727 | 1,219.4969 | 0.193849 | -404.415833 | -404.40629 | -404.405346 | -404.44947 | 37.174 | CC1CC(=O)NC1(C)C | CC1CC(=O)NC1(C)C | true | CC1CC(C)C(C)(C)C1 | O=C1CCCN1 | 127.187 | 36.0027 | 0.921 | 1 | 1 |
16,065 | 2.91487 | 1.66135 | 1.37367 | 0.2218 | 82.15 | -0.2392 | 0.0852 | 0.3244 | 1,052.5488 | 0.200456 | -313.052425 | -313.043766 | -313.042822 | -313.085219 | 33.265 | CCC12CCC1C2C | CCC12CCC1C2C | true | CCC12CCC1C2C | C1CC2CC12 | 110.2 | 34.612 | 2.4425 | 0 | 0 |
72,115 | 2.79012 | 1.88318 | 1.49981 | 2.0801 | 67.95 | -0.2382 | -0.0254 | 0.2128 | 896.6271 | 0.125668 | -437.82986 | -437.823001 | -437.822057 | -437.860868 | 27.644 | OC12CN3CC1C3C2=O | O=C1C2C3CN2CC13O | false | CC1C2C3CC2C1(C)C3 | O=C1C2CN3CC2C13 | 125.127 | 28.8078 | -1.3858 | 3 | 1 |
113,497 | 3.46274 | 0.97088 | 0.87558 | 2.7784 | 82.01 | -0.2533 | 0.0274 | 0.2807 | 1,408.0215 | 0.170679 | -403.139886 | -403.130838 | -403.129894 | -403.174021 | 33.619 | CCC1CC11COC1=N | CCC1CC12COC2=N | false | CCC1CC12CCC2C | N=C1OCC12CC2 | 125.171 | 34.5097 | 1.41017 | 2 | 1 |
86,185 | 2.36037 | 1.28907 | 1.04322 | 0.8862 | 81.09 | -0.2496 | 0.0667 | 0.3163 | 1,286.1093 | 0.204943 | -425.451192 | -425.44122 | -425.440276 | -425.485888 | 38.546 | CC1CC(O)C(C)(O)C1 | CC1CC(O)C(C)(O)C1 | true | CC1CC(C)C(C)(C)C1 | C1CCCC1 | 130.187 | 35.0286 | 0.5282 | 2 | 2 |
96,442 | 2.3395 | 1.55352 | 1.07978 | 1.6635 | 85.01 | -0.2552 | 0.0794 | 0.3346 | 1,215.7601 | 0.20795 | -388.296851 | -388.288251 | -388.287307 | -388.329845 | 34.123 | CC1CCCCC2OC12 | CC1CCCCC2OC12 | true | CC1CCCCC2CC12 | C1CCC2OC2CC1 | 126.199 | 36.293 | 1.9639 | 1 | 0 |
69,681 | 3.16656 | 1.39029 | 1.24337 | 2.6071 | 78.66 | -0.2237 | 0.0387 | 0.2624 | 1,069.1535 | 0.133352 | -384.575009 | -384.566876 | -384.565932 | -384.607302 | 31.985 | CC12OC1C1C(C#C)C21 | C#CC1C2C3OC3(C)C12 | false | CCC1C2C3CC3(C)C12 | C1C2C1C1OC21 | 120.151 | 32.581 | 0.6529 | 1 | 0 |
435 | 4.53978 | 4.15272 | 2.54101 | 2.3269 | 49.4 | -0.2442 | 0.0626 | 0.3069 | 539.14 | 0.118783 | -307.544728 | -307.538101 | -307.537157 | -307.575262 | 23.068 | CC1OCC1O | CC1OCC1O | true | CC1CCC1C | C1COC1 | 88.106 | 21.4208 | -0.234 | 2 | 1 |
73,952 | 2.51251 | 1.36899 | 0.92539 | 0.9613 | 95.18 | -0.2154 | -0.0066 | 0.2088 | 1,300.8464 | 0.182573 | -349.960276 | -349.951085 | -349.950141 | -349.993828 | 35.464 | CC1=C(CCCC1)C#C | C#CC1=C(C)CCCC1 | false | CCC1CCCCC1C | C1=CCCCC1 | 120.195 | 40.001 | 2.5101 | 0 | 0 |
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