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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
51,646 | 3.4601 | 1.01517 | 0.93424 | 3.0933 | 78.38 | -0.232 | -0.026 | 0.206 | 1,308.0824 | 0.171664 | -403.136176 | -403.127707 | -403.126763 | -403.170316 | 31.563 | O=CCC1CC2CN2C1 | O=CCC1CC2CN2C1 | true | CCCC1CC2CC2C1 | C1CC2CN2C1 | 125.171 | 34.149 | 0.2795 | 2 | 0 |
54,407 | 3.34264 | 1.32398 | 1.18904 | 3.8684 | 71.42 | -0.2439 | 0.0224 | 0.2663 | 1,075.4988 | 0.148969 | -439.094603 | -439.086525 | -439.085581 | -439.128019 | 30.945 | NC(=O)C12CC(C1)OC2 | NC(=O)C12COC(C1)C2 | false | CC(C)C12CCC(C1)C2 | C1OC2CC1C2 | 127.143 | 30.6014 | -0.3493 | 2 | 1 |
131,063 | 4.0638 | 1.03364 | 0.88212 | 1.6729 | 67.24 | -0.2629 | -0.0138 | 0.249 | 1,250.2923 | 0.113764 | -453.96267 | -453.954723 | -453.953779 | -453.996478 | 28.113 | O=CNCC1=NOC=C1 | O=CNCc1ccon1 | false | CCCCC1CCCC1 | c1cnoc1 | 126.115 | 29.4067 | -0.0794 | 3 | 1 |
69 | 8.31096 | 4.07963 | 2.92918 | 2.8354 | 39.16 | -0.255 | -0.0279 | 0.2271 | 432.1489 | 0.088443 | -268.287661 | -268.281505 | -268.280561 | -268.316982 | 20.344 | CC(O)C=O | CC(O)C=O | true | CCC(C)C | 74.079 | 17.7448 | -0.4339 | 2 | 1 | |
126,988 | 2.72755 | 1.32765 | 1.01448 | 4.9949 | 71.3 | -0.203 | 0.0077 | 0.2107 | 1,187.4715 | 0.136529 | -451.307159 | -451.298208 | -451.297263 | -451.341553 | 32.309 | CCOC1=C(N)N=NN1 | CCOc1[nH]nnc1N | false | CCCC1CCCC1C | c1c[nH]nn1 | 128.135 | 31.9641 | -0.2144 | 4 | 2 |
79,816 | 2.04305 | 1.89067 | 1.62393 | 1.1575 | 80.5 | -0.2398 | 0.0722 | 0.3121 | 1,003.634 | 0.183649 | -387.07509 | -387.066973 | -387.066029 | -387.107008 | 33.121 | CC1C2C3CCC1(O)C23 | CC1C2C3CCC1(O)C32 | false | CC1C2C3CCC1(C)C32 | C1CC2C3CC1C23 | 124.183 | 33.8178 | 1.0232 | 1 | 1 |
7,129 | 6.60555 | 0.83455 | 0.75879 | 2.7578 | 60.32 | -0.2746 | -0.0284 | 0.2462 | 1,402.6713 | 0.11643 | -436.953847 | -436.944944 | -436.943999 | -436.988434 | 29.848 | OCCC(=N)OC=O | N=C(CCO)OC=O | false | CCCC(C)CCC | 117.104 | 26.5785 | -0.48093 | 4 | 2 | |
84,478 | 3.88718 | 1.17048 | 1.02027 | 2.3147 | 74.89 | -0.2475 | -0.0229 | 0.2246 | 1,155.701 | 0.135725 | -421.828234 | -421.820206 | -421.819262 | -421.860793 | 30.72 | OC1C=CC2(CC12)C=O | O=CC12C=CC(O)C1C2 | false | CCC12CCC(C)C1C2 | C1=CC2CC2C1 | 124.139 | 31.7508 | 0.1223 | 2 | 1 |
3,611 | 4.66484 | 3.79355 | 2.9092 | 0.4223 | 63.88 | -0.2181 | 0.0198 | 0.2379 | 543.2178 | 0.128063 | -271.350701 | -271.345847 | -271.344903 | -271.378832 | 20.775 | C1C2C3C=CC1C23 | C1=CC2C3CC1C23 | false | C1CC2C3CC1C23 | C1=CC2C3CC1C23 | 92.141 | 27.717 | 1.4383 | 0 | 0 |
132,204 | 2.05697 | 1.88627 | 0.98455 | 6.9174 | 60.5 | -0.2462 | -0.0277 | 0.2185 | 1,063.3717 | 0.077645 | -513.964099 | -513.956829 | -513.955885 | -513.996023 | 27.096 | NC1=CC(=O)N=C(F)O1 | Nc1cc(=O)nc(F)o1 | false | CC1CC(C)CC(C)C1 | O=c1ccocn1 | 130.078 | 27.1434 | -0.2439 | 4 | 1 |
1,744 | 5.30189 | 1.66512 | 1.49897 | 3.1736 | 61.23 | -0.2388 | -0.02 | 0.2188 | 844.8776 | 0.135252 | -325.762375 | -325.754666 | -325.753721 | -325.79469 | 27.334 | CC1(CC=O)CN1 | CC1(CC=O)CN1 | true | CCCC1(C)CC1 | C1CN1 | 99.133 | 27.0887 | -0.0627 | 2 | 1 |
33,677 | 3.0715 | 1.49259 | 1.41975 | 4.995 | 76.95 | -0.2473 | 0.0098 | 0.2571 | 984.1915 | 0.139161 | -380.84695 | -380.840093 | -380.839149 | -380.878153 | 27.463 | N#CC12C3CN1CCC23 | N#CC12C3CCN1CC32 | false | CCC12C3CCC1C2C3 | C1CN2CC3C1C32 | 120.155 | 31.514 | 0.21408 | 2 | 0 |
31,382 | 2.90775 | 1.34366 | 0.92859 | 4.26 | 69.41 | -0.2507 | -0.0446 | 0.2061 | 1,190.3073 | 0.113927 | -453.987791 | -453.979732 | -453.978788 | -454.021178 | 28.992 | NCC1=NC(=O)C=CO1 | NCc1nc(=O)cco1 | false | CCC1CCCC(C)C1 | O=c1ccocn1 | 126.115 | 30.6644 | -0.5065 | 4 | 1 |
128,244 | 2.661 | 1.31298 | 0.89196 | 2.9574 | 72.36 | -0.2017 | 0.0133 | 0.215 | 1,285.9292 | 0.135829 | -455.117428 | -455.108474 | -455.10753 | -455.151486 | 31.947 | CNC1=CON=C1OC | CNc1conc1OC | false | CCC1CCCC1CC | c1cnoc1 | 128.131 | 32.6017 | 0.7249 | 4 | 1 |
128,742 | 3.86186 | 1.2516 | 0.99818 | 2.9558 | 75.98 | -0.2418 | 0.0227 | 0.2645 | 1,172.1836 | 0.137707 | -417.974915 | -417.967097 | -417.966152 | -418.007906 | 28.48 | COC1CN2N=CC=C12 | COC1Cn2nccc21 | false | CCC1CC2CCCC12 | c1cc2n(n1)CC2 | 124.143 | 31.977 | 0.5842 | 3 | 0 |
43,643 | 4.48374 | 1.00509 | 0.86486 | 3.487 | 75.66 | -0.2457 | -0.0331 | 0.2126 | 1,298.3702 | 0.137753 | -418.021233 | -418.013296 | -418.012352 | -418.054467 | 29.701 | O=C1NC(C=C1)C1CN1 | O=C1C=CC(C2CN2)N1 | false | CC1CCC(C2CC2)C1 | O=C1C=CC(C2CN2)N1 | 124.143 | 32.8614 | -0.9872 | 2 | 2 |
105,878 | 2.00436 | 1.39596 | 1.22555 | 1.6831 | 85.61 | -0.2267 | 0.0744 | 0.3011 | 1,237.8264 | 0.204141 | -388.260931 | -388.251001 | -388.250057 | -388.295395 | 37.496 | CCC12C(C)C1OC2C | CCC12C(C)OC1C2C | false | CCC12C(C)CC1C2C | C1OC2CC12 | 126.199 | 36.223 | 1.8198 | 1 | 0 |
3,150 | 4.35145 | 2.80413 | 1.97053 | 2.6318 | 55.37 | -0.2506 | 0.0202 | 0.2707 | 646.9635 | 0.103059 | -340.623533 | -340.617191 | -340.616247 | -340.653829 | 22.831 | O=C1NCC11CN1 | O=C1NCC12CN2 | false | CC1CCC12CC2 | O=C1NCC12CN2 | 98.105 | 23.7434 | -1.5418 | 2 | 2 |
93,887 | 1.89084 | 1.82323 | 1.0466 | 3.6966 | 71.78 | -0.2387 | -0.0163 | 0.2224 | 1,158.7589 | 0.157829 | -460.169258 | -460.159962 | -460.159017 | -460.204098 | 33.712 | CC1OCC(O)C1C=O | CC1OCC(O)C1C=O | true | CCC1C(C)CCC1C | C1CCOC1 | 130.143 | 30.9748 | -0.4189 | 3 | 1 |
125,913 | 4.49116 | 1.27203 | 1.04082 | 3.6427 | 70.95 | -0.2159 | -0.0117 | 0.2041 | 1,115.8606 | 0.125621 | -437.867429 | -437.860167 | -437.859223 | -437.899673 | 27.638 | CC1CC2=C(O1)C=NO2 | CC1Cc2oncc2O1 | false | CC1CC2CCCC2C1 | c1noc2c1OCC2 | 125.127 | 30.297 | 0.998 | 3 | 0 |
101,076 | 2.30164 | 1.19088 | 1.03293 | 2.9974 | 72.53 | -0.2671 | 0.014 | 0.2811 | 1,240.2658 | 0.146582 | -439.078705 | -439.069267 | -439.068323 | -439.113199 | 34.604 | OCC(O)C1(CC1)C#N | N#CC1(C(O)CO)CC1 | false | CCC(C)C1(CC)CC1 | C1CC1 | 127.143 | 30.3726 | -0.35662 | 3 | 2 |
53,492 | 5.46725 | 0.53714 | 0.50312 | 0.044 | 98.42 | -0.2366 | 0.0511 | 0.2877 | 2,238.994 | 0.178683 | -349.919397 | -349.907479 | -349.906535 | -349.959491 | 39.785 | CC#CCC(C)C#CC | CC#CCC(C)C#CC | true | CCCCC(C)CCC | 120.195 | 40.681 | 2.0592 | 0 | 0 | |
82,407 | 2.57251 | 1.66274 | 1.24059 | 3.452 | 75.86 | -0.25 | 0.0283 | 0.2782 | 1,052.9654 | 0.16176 | -419.195573 | -419.187557 | -419.186613 | -419.228129 | 31.135 | CC1C2NC2COC1=N | CC1C(=N)OCC2NC21 | false | CC1CCC2CC2C1C | N=C1CC2NC2CO1 | 126.159 | 33.5544 | -0.02963 | 3 | 2 |
92,313 | 2.42918 | 1.73743 | 1.15196 | 2.4262 | 72.75 | -0.2205 | -0.0282 | 0.1923 | 1,076.0975 | 0.147461 | -439.070046 | -439.061855 | -439.060911 | -439.103254 | 30.236 | CN1CC2OCC(=O)C12 | CN1CC2OCC(=O)C21 | false | CC1CCC2CC(C)C12 | O=C1COC2CNC12 | 127.143 | 31.165 | -0.7317 | 3 | 0 |
111,809 | 2.99524 | 1.42582 | 1.37328 | 2.015 | 70.24 | -0.2453 | 0.0824 | 0.3277 | 1,043.5929 | 0.160963 | -460.151641 | -460.143884 | -460.142939 | -460.184175 | 29.607 | COC1C2COC1OC2 | COC1C2COC1OC2 | true | CCC1C2CCC1CC2 | C1OC2CC1CO2 | 130.143 | 29.979 | 0.0041 | 3 | 0 |
67,751 | 3.26064 | 2.03551 | 1.48505 | 2.2398 | 67.95 | -0.2293 | -0.0138 | 0.2155 | 848.2133 | 0.111596 | -420.478398 | -420.471998 | -420.471054 | -420.508605 | 27.254 | OC12C=CC34OC(C13)C24 | OC12C=CC34OC(C13)C24 | true | CC12CCC34CC(C13)C24 | C1=CC23OC4C2C1C43 | 122.123 | 28.6738 | -0.3155 | 2 | 1 |
121,686 | 2.05541 | 1.17011 | 0.78656 | 1.662 | 70.68 | -0.2674 | 0.0007 | 0.2681 | 1,418.8669 | 0.132726 | -458.954017 | -458.943963 | -458.943019 | -458.99132 | 34.662 | OCCOC(=O)CC#C | C#CCC(=O)OCCO | false | CCCCC(C)CCC | 128.127 | 31.4948 | -0.4548 | 3 | 1 | |
13,729 | 5.81811 | 0.80288 | 0.76407 | 1.0329 | 73.13 | -0.253 | 0.0934 | 0.3465 | 1,546.1085 | 0.174747 | -386.112629 | -386.103031 | -386.102087 | -386.147921 | 33.211 | COCCC1OC1C | COCCC1OC1C | true | CCCCC1CC1C | C1CO1 | 116.16 | 30.828 | 0.8102 | 2 | 0 |
44,087 | 3.9469 | 1.46347 | 1.21561 | 2.5807 | 68.99 | -0.249 | -0.0097 | 0.2393 | 991.6778 | 0.125048 | -437.843311 | -437.83639 | -437.835446 | -437.874677 | 27.078 | O=C1CC23COC2CN13 | O=C1CC23COC2CN13 | true | CC1CC23CCC2CC13 | O=C1CC23COC2CN13 | 125.127 | 28.801 | -0.6301 | 2 | 0 |
43,758 | 3.40537 | 1.28691 | 1.08588 | 1.346 | 74.95 | -0.2476 | 0.0115 | 0.2591 | 1,126.0353 | 0.136781 | -417.94756 | -417.939887 | -417.938943 | -417.980196 | 29.5 | N=C1OC2(CC12)C1CN1 | N=C1OC2(C3CN3)CC12 | false | CC1CC2(C3CC3)CC12 | N=C1OC2(C3CN3)CC12 | 124.143 | 31.4404 | -0.27563 | 3 | 2 |
38,922 | 3.11906 | 1.68744 | 1.22191 | 1.5185 | 82.02 | -0.2149 | 0.0136 | 0.2284 | 1,031.4149 | 0.161542 | -385.866324 | -385.859289 | -385.858345 | -385.897446 | 29.182 | C1C2OC3CCC=CC123 | C1=CC23CC2OC3CC1 | false | C1CCC23CC2CC3C1 | C1=CC23CC2OC3CC1 | 122.167 | 34.085 | 1.4939 | 1 | 0 |
45,679 | 3.17821 | 1.742 | 1.1879 | 3.5015 | 67.82 | -0.2391 | -0.0321 | 0.207 | 959.7919 | 0.103504 | -432.892888 | -432.88629 | -432.885346 | -432.924002 | 25.503 | O=C1CN=C2NC=NC12 | O=C1CN=C2NC=NC12 | true | CC1CCC2CCCC12 | O=C1CN=C2NC=NC12 | 123.115 | 32.7247 | -1.0323 | 4 | 1 |
111,366 | 2.07712 | 1.68864 | 1.11515 | 4.8971 | 75.41 | -0.2742 | 0.021 | 0.2952 | 1,128.5779 | 0.147152 | -401.925554 | -401.917012 | -401.916068 | -401.95895 | 31.618 | CCC1C2OC2C1C#N | CCC1C(C#N)C2OC12 | false | CCC1C(CC)C2CC12 | C1CC2OC12 | 123.155 | 31.545 | 0.93338 | 2 | 0 |
31,794 | 4.65165 | 0.94735 | 0.80036 | 1.3166 | 87.45 | -0.2255 | 0.0064 | 0.2319 | 1,436.2672 | 0.15986 | -385.958985 | -385.949932 | -385.948987 | -385.994282 | 32.893 | CC1=CC=C(CO)C=C1 | Cc1ccc(CO)cc1 | false | CCC1CCC(C)CC1 | c1ccccc1 | 122.167 | 37.1018 | 1.48732 | 1 | 1 |
44,438 | 3.13919 | 1.85254 | 1.63927 | 3.4395 | 68.45 | -0.2377 | 0.0212 | 0.259 | 861.7638 | 0.127778 | -437.885282 | -437.879141 | -437.878197 | -437.915646 | 25.531 | N=C1OC2C3CC1OC23 | N=C1OC2C3CC1OC32 | false | CC1CC2C3CC1CC23 | N=C1OC2C3CC1OC32 | 125.127 | 29.3677 | 0.14977 | 3 | 1 |
25,169 | 3.16237 | 1.55174 | 1.04095 | 2.219 | 81.29 | -0.2295 | -0.0833 | 0.1462 | 1,053.5623 | 0.089208 | -415.58824 | -415.580844 | -415.5799 | -415.620356 | 27.821 | N=C1OC=CN=C1C#C | C#Cc1nccoc1=N | false | CCC1CCCCC1C | N=c1cncco1 | 120.111 | 30.2927 | 0.13537 | 3 | 1 |
50,362 | 2.53635 | 1.72711 | 1.5227 | 3.1256 | 67.56 | -0.246 | -0.0251 | 0.2208 | 942.1298 | 0.136323 | -458.952604 | -458.945176 | -458.944232 | -458.984726 | 28.095 | O=CC1CC2OCC2O1 | O=CC1CC2OCC2O1 | true | CCC1CC2CCC2C1 | C1CC2OCC2O1 | 128.127 | 29.082 | -0.2584 | 3 | 0 |
103,096 | 1.79786 | 1.47846 | 1.12375 | 4.1904 | 87.14 | -0.2747 | 0.0337 | 0.3084 | 1,260.5839 | 0.192458 | -367.23405 | -367.223537 | -367.222593 | -367.269181 | 38.507 | CCC1(C)C(C)C1C#N | CCC1(C)C(C)C1C#N | true | CCC1C(C)C1(C)CC | C1CC1 | 123.199 | 36.665 | 2.19218 | 1 | 0 |
109,235 | 2.88464 | 1.39737 | 1.21744 | 1.368 | 76.18 | -0.2296 | 0.0339 | 0.2635 | 1,117.2501 | 0.160248 | -419.19735 | -419.188859 | -419.187915 | -419.230387 | 31.697 | COC1=NCC2C(C)N12 | COC1=NCC2C(C)N12 | true | CCC1CCC2C(C)C12 | C1=NCC2CN12 | 126.159 | 34.4 | 0.0751 | 3 | 0 |
89,515 | 2.44952 | 1.74913 | 1.33013 | 2.5402 | 70.35 | -0.2479 | 0.0608 | 0.3087 | 1,022.0579 | 0.158976 | -460.14987 | -460.14155 | -460.140606 | -460.182545 | 32.174 | CC12CC(O)C1OCO2 | CC12CC(O)C1OCO2 | true | CC1CC2(C)CCCC12 | C1OC2CCC2O1 | 130.143 | 29.8538 | -0.1174 | 3 | 1 |
84,287 | 2.99186 | 1.70454 | 1.56259 | 2.016 | 77.03 | -0.225 | -0.0168 | 0.2082 | 928.4941 | 0.14983 | -401.877743 | -401.870754 | -401.86981 | -401.908855 | 28.735 | OC1C=C2CCN3C1C23 | OC1C=C2CCN3C2C13 | false | CC1CC2CCC3C1C23 | C1=C2CCN3C(C1)C23 | 123.155 | 32.9888 | -0.2562 | 2 | 1 |
8,133 | 4.08264 | 1.70289 | 1.43384 | 2.4195 | 64.05 | -0.2415 | -0.019 | 0.2225 | 877.8602 | 0.130184 | -383.75686 | -383.749744 | -383.748799 | -383.788031 | 27.918 | OC12CC1CC(=O)C2 | O=C1CC2CC2(O)C1 | false | CC1CC2CC2(C)C1 | O=C1CC2CC2C1 | 112.128 | 27.2978 | 0.1003 | 2 | 1 |
82,820 | 2.24982 | 1.94504 | 1.44226 | 1.7022 | 84.62 | -0.2013 | 0.0808 | 0.2821 | 1,035.9412 | 0.195374 | -367.159565 | -367.151447 | -367.150503 | -367.191537 | 32.972 | CC1C2CN3CC1(C)C23 | CC1C2CN3CC1(C)C23 | true | CC1C2CC3CC1(C)C32 | C1C2CN3CC1C23 | 123.199 | 36.122 | 0.9564 | 1 | 0 |
28,194 | 5.10059 | 1.26807 | 1.022 | 2.422 | 73.44 | -0.1798 | 0.0038 | 0.1836 | 1,093.1846 | 0.115425 | -416.85208 | -416.845093 | -416.844149 | -416.883237 | 27.671 | OC1=NC2=C(CC=C2)N1 | Oc1nc2c([nH]1)CC=C2 | false | CC1CC2CCCC2C1 | C1=Cc2nc[nH]c2C1 | 122.127 | 32.9905 | 0.6846 | 2 | 2 |
56,872 | 2.67781 | 1.27732 | 1.07124 | 5.853 | 65.17 | -0.2766 | -0.0046 | 0.272 | 1,130.6261 | 0.112738 | -453.969913 | -453.961494 | -453.96055 | -454.003558 | 30.253 | NC(C#N)C1CC(=O)O1 | N#CC(N)C1CC(=O)O1 | false | CCC(C)C1CC(C)C1 | O=C1CCO1 | 126.115 | 28.0854 | -0.84722 | 4 | 1 |
3,988 | 6.73733 | 0.75426 | 0.68407 | 1.2814 | 74.49 | -0.227 | -0.0242 | 0.2028 | 1,562.3381 | 0.115331 | -399.721231 | -399.71153 | -399.710586 | -399.757788 | 32.229 | CC(=NO)C#CCO | CC(C#CCO)=NO | false | CCCCC(C)CC | 113.116 | 29.7573 | -0.1678 | 3 | 2 | |
115,976 | 2.51476 | 1.1552 | 0.83714 | 1.0341 | 89.03 | -0.2297 | 0.0322 | 0.2619 | 1,451.7955 | 0.205844 | -388.309804 | -388.300162 | -388.299217 | -388.344263 | 36.285 | COC1CCC=C(C)C1 | COC1CCC=C(C)C1 | true | CCC1CCCC(C)C1 | C1=CCCCC1 | 126.199 | 38.405 | 2.1316 | 1 | 0 |
9,553 | 2.70833 | 1.57324 | 1.4454 | 1.2939 | 77.8 | -0.2503 | 0.0725 | 0.3228 | 1,054.777 | 0.198774 | -350.206106 | -350.196717 | -350.195773 | -350.239395 | 35.71 | CCC1(O)CCC1C | CCC1(O)CCC1C | true | CCC1(C)CCC1C | C1CCC1 | 114.188 | 33.6388 | 1.5574 | 1 | 1 |
55,539 | 2.99185 | 1.22261 | 0.90397 | 1.2371 | 76.59 | -0.2361 | -0.0026 | 0.2334 | 1,287.5483 | 0.147196 | -435.279781 | -435.270376 | -435.269431 | -435.315017 | 33.315 | CC(=O)NC(=N)N1CC1 | CC(=O)NC(=N)N1CC1 | true | CC(C)CC(C)C1CC1 | C1CN1 | 127.147 | 33.1164 | -0.62713 | 2 | 2 |
43,534 | 2.54114 | 1.50914 | 1.08628 | 2.7546 | 70.46 | -0.2717 | -0.0058 | 0.2659 | 1,081.3575 | 0.098883 | -436.611927 | -436.603942 | -436.602998 | -436.644721 | 29.536 | N=C1OC(C#C)C11CO1 | C#CC1OC(=N)C12CO2 | false | CCC1CC(C)C12CC2 | N=C1OCC12CO2 | 123.111 | 30.1157 | -0.23533 | 3 | 1 |
17,816 | 4.01327 | 1.46765 | 1.29237 | 1.6394 | 75.14 | -0.2455 | 0.0799 | 0.3253 | 1,035.4148 | 0.177394 | -348.974472 | -348.966254 | -348.96531 | -349.007496 | 30.508 | CC1CC1C1CCO1 | CC1CC1C1CCO1 | true | CC1CC1C1CCC1 | C1CC(C2CC2)O1 | 112.172 | 31.628 | 1.4313 | 1 | 0 |
130,826 | 4.6314 | 1.06251 | 0.86424 | 4.6838 | 63.14 | -0.254 | -0.1051 | 0.149 | 1,199.3031 | 0.078321 | -468.81465 | -468.80716 | -468.806216 | -468.847911 | 25.488 | O=CC(=O)C1=NNN=C1 | O=CC(=O)c1cn[nH]n1 | false | CCC(C)C1CCCC1 | c1cn[nH]n1 | 125.087 | 26.7772 | -0.8137 | 4 | 1 |
78,139 | 2.06003 | 1.72971 | 1.0132 | 4.9619 | 80.57 | -0.2442 | -0.0436 | 0.2005 | 1,192.1664 | 0.147228 | -401.976832 | -401.968374 | -401.96743 | -402.00977 | 31.756 | CC1C2N1C(=O)C=C2C | CC1=CC(=O)N2C(C)C12 | false | CC1CC(C)C2C(C)C12 | O=C1C=CC2CN12 | 123.155 | 33.853 | 0.5456 | 1 | 0 |
68,311 | 3.25923 | 1.25199 | 1.12099 | 2.3823 | 75.68 | -0.2396 | 0.0609 | 0.3004 | 1,147.8709 | 0.160547 | -419.091818 | -419.083769 | -419.082825 | -419.125023 | 31.163 | OC12CN(C1)C2C1CN1 | OC12CN(C1)C2C1CN1 | true | CC12CC(C1)C2C1CC1 | C1NC1C1C2CN1C2 | 126.159 | 32.1015 | -1.6129 | 3 | 2 |
109,416 | 2.29081 | 1.55811 | 1.085 | 2.9644 | 69.87 | -0.2284 | -0.034 | 0.1944 | 1,144.8942 | 0.132546 | -458.922585 | -458.913464 | -458.91252 | -458.956759 | 32.43 | COC1C(=O)C2OC12C | COC1C(=O)C2OC12C | true | CCC1C(C)C2CC12C | O=C1CC2OC12 | 128.127 | 29.082 | -0.2584 | 3 | 0 |
6,176 | 3.2854 | 1.35954 | 1.1966 | 1.4854 | 71.62 | -0.2453 | 0.075 | 0.3204 | 1,106.8779 | 0.173999 | -386.127432 | -386.117778 | -386.116834 | -386.161257 | 35.998 | CC(O)C1CC1(C)O | CC(O)C1CC1(C)O | true | CC(C)C1CC1(C)C | C1CC1 | 116.16 | 30.4116 | 0.1381 | 2 | 2 |
78,604 | 3.06816 | 1.38882 | 1.1548 | 1.8241 | 82.73 | -0.2496 | 0.0638 | 0.3133 | 1,145.9966 | 0.181255 | -387.021732 | -387.012826 | -387.011882 | -387.054757 | 34.644 | CC1C2C3C(O)C2C13C | CC1C2C3C(O)C2C13C | true | CC1C2C3C(C)C2(C)C13 | C1C2C3CC2C13 | 124.183 | 33.7478 | 0.8791 | 1 | 1 |
11,810 | 3.547 | 1.8111 | 1.374 | 1.6452 | 58.04 | -0.2493 | -0.0427 | 0.2066 | 870.1934 | 0.104608 | -419.645918 | -419.638243 | -419.637299 | -419.678228 | 27.522 | OC1C(=O)CC11CO1 | O=C1CC2(CO2)C1O | false | CC1CC2(CC2)C1C | O=C1CC2(CO2)C1 | 114.1 | 24.3138 | -0.9109 | 3 | 1 |
37,076 | 3.30468 | 1.63008 | 1.34548 | 2.6204 | 73.67 | -0.2498 | 0.0845 | 0.3343 | 994.7694 | 0.161735 | -423.026429 | -423.019307 | -423.018363 | -423.057624 | 28.898 | C1CC23COCC2(C1)O3 | C1CC23COCC2(C1)O3 | true | C1CC23CCCC2(C1)C3 | C1CC23COCC2(C1)O3 | 126.155 | 31.217 | 0.7083 | 2 | 0 |
97,265 | 2.71147 | 1.087 | 0.93451 | 7.1387 | 75.48 | -0.2408 | 0.0033 | 0.2442 | 1,315.3963 | 0.15712 | -456.396333 | -456.386045 | -456.385101 | -456.4326 | 37.22 | CC(C)([NH+]=CN)C([O-])=O | CC(C)([NH+]=CN)C(=O)[O-] | false | CCCC(C)(C)C(C)C | 130.147 | 30.3001 | -3.4175 | 2 | 2 | |
77,420 | 1.93583 | 1.65006 | 1.61525 | 0.9439 | 74.9 | -0.2222 | 0.0607 | 0.2829 | 1,037.7096 | 0.155999 | -422.939653 | -422.930392 | -422.929448 | -422.973512 | 34.779 | CC1C2(C)C3OC3C12O | CC1C2(C)C3OC3C12O | true | CC1C2(C)C3CC3C12C | C1C2C1C1OC21 | 126.155 | 30.8818 | 0.1545 | 2 | 1 |
6,764 | 3.26028 | 1.45575 | 1.13602 | 2.932 | 65.78 | -0.2403 | -0.0378 | 0.2025 | 1,083.6533 | 0.151769 | -422.077472 | -422.068364 | -422.067419 | -422.112062 | 32.035 | CC(=O)COCCO | CC(=O)COCCO | true | CCCCCC(C)C | 118.132 | 28.5858 | -0.4157 | 3 | 1 | |
20,656 | 7.16008 | 1.29993 | 1.10773 | 4.7429 | 68.2 | -0.2569 | -0.0458 | 0.2112 | 1,020.8541 | 0.107923 | -378.762181 | -378.754961 | -378.754016 | -378.794023 | 25.525 | CC1=CN(C=O)N=C1 | Cc1cnn(C=O)c1 | false | CCC1CCC(C)C1 | c1cn[nH]c1 | 110.116 | 29.1125 | 0.22982 | 3 | 0 |
55,617 | 2.24941 | 1.14381 | 0.89271 | 1.5834 | 74.94 | -0.2711 | -0.0017 | 0.2694 | 1,331.3749 | 0.107355 | -420.580889 | -420.570885 | -420.569941 | -420.617893 | 34.491 | CC(=O)OC(C#C)C#C | C#CC(C#C)OC(C)=O | false | CCC(CC)CC(C)C | 122.123 | 33.22 | 0.1845 | 2 | 0 | |
111,005 | 2.50729 | 1.39431 | 1.10889 | 1.3954 | 77.94 | -0.2369 | 0.0599 | 0.2967 | 1,194.5137 | 0.182629 | -424.202194 | -424.193491 | -424.192546 | -424.235395 | 34.073 | CCC1C2CC1(O)CO2 | CCC1C2CC1(O)CO2 | true | CCC1C2CCC1(C)C2 | C1OC2CC1C2 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
100,890 | 1.76965 | 1.27475 | 0.90151 | 3.5476 | 83.42 | -0.2346 | 0.0309 | 0.2655 | 1,418.1514 | 0.193439 | -400.521411 | -400.510382 | -400.509437 | -400.558002 | 39.118 | CCN(C)C(CN)C#N | CCN(C)C(C#N)CN | false | CCC(C)C(CC)CC | 127.191 | 36.7594 | -0.21102 | 3 | 1 | |
93,608 | 2.62388 | 1.31204 | 1.04158 | 5.6987 | 76.13 | -0.2599 | -0.0398 | 0.2201 | 1,188.7647 | 0.148 | -402.001375 | -401.992706 | -401.991761 | -402.03527 | 31.951 | CC1CCC(C#N)C1=O | CC1CCC(C#N)C1=O | true | CCC1CCC(C)C1C | O=C1CCCC1 | 123.155 | 32.508 | 1.12518 | 2 | 0 |
82,713 | 2.39053 | 2.16601 | 1.62253 | 2.6022 | 72.89 | -0.2256 | -0.01 | 0.2156 | 891.6581 | 0.13705 | -417.935391 | -417.928293 | -417.927349 | -417.966734 | 28.098 | CC1C2OC3C2N1C3=N | CC1C2OC3C(=N)N1C32 | false | CC1C2CC3C(C)C1C23 | N=C1C2OC3CN1C32 | 124.143 | 31.4767 | -0.18263 | 2 | 1 |
41,798 | 2.32621 | 2.05033 | 1.50901 | 1.2552 | 75.34 | -0.2416 | 0.0215 | 0.2631 | 953.7266 | 0.162353 | -423.041509 | -423.034276 | -423.033331 | -423.07323 | 28.641 | C1OC2CC=CCC1O2 | C1=CCC2OCC(C1)O2 | false | C1CCC2CCC(C1)C2 | C1=CCC2OCC(C1)O2 | 126.155 | 32.987 | 1.0779 | 2 | 0 |
22,508 | 2.3537 | 1.20983 | 1.1063 | 0.8475 | 82.25 | -0.2469 | -0.001 | 0.2459 | 1,219.3873 | 0.144333 | -401.863873 | -401.85418 | -401.853235 | -401.899113 | 35.759 | CC1(CCC1=NO)C#C | C#CC1(C)CCC1=NO | false | CCC1CCC1(C)CC | N=C1CCC1 | 123.155 | 35.3955 | 1.2499 | 2 | 1 |
61,269 | 4.65265 | 0.79097 | 0.75349 | 5.0109 | 80 | -0.2835 | 0.0311 | 0.3146 | 1,537.6421 | 0.170636 | -403.152037 | -403.142584 | -403.14164 | -403.186947 | 34.513 | OC(CC#N)C1CCC1 | N#CCC(O)C1CCC1 | false | CCCC(C)C1CCC1 | C1CCC1 | 125.171 | 33.5778 | 1.06108 | 2 | 1 |
17,178 | 3.86743 | 1.97153 | 1.64742 | 1.0965 | 72.18 | -0.2457 | 0.0979 | 0.3436 | 851.5181 | 0.154057 | -347.719704 | -347.712678 | -347.711734 | -347.750895 | 27.378 | COC12CC3C1CC23 | COC12CC3C1CC32 | false | CCC12CC3C1CC32 | C1C2C3CC2C13 | 110.156 | 29.444 | 1.0412 | 1 | 0 |
16,895 | 3.98994 | 1.74141 | 1.34984 | 1.5531 | 76.68 | -0.2328 | 0.0154 | 0.2482 | 956.3804 | 0.167827 | -327.915826 | -327.908577 | -327.907633 | -327.947101 | 28.792 | CC1CC2NC2C=C1 | CC1C=CC2NC2C1 | false | CC1CCC2CC2C1 | C1=CC2NC2CC1 | 109.172 | 33.6327 | 0.9228 | 1 | 1 |
30,259 | 2.70758 | 1.54497 | 1.03358 | 2.2264 | 73.93 | -0.1933 | 0.0328 | 0.2261 | 1,107.8957 | 0.125216 | -437.871402 | -437.863478 | -437.862534 | -437.903896 | 30.196 | OC1CN2C=CC(O)=C12 | Oc1ccn2c1C(O)C2 | false | CC1CCC2CC(C)C12 | c1cc2n(c1)CC2 | 125.127 | 31.0566 | 0.2407 | 3 | 2 |
3,512 | 6.66636 | 1.60089 | 1.4037 | 0.033 | 71.79 | -0.2635 | 0.0892 | 0.3527 | 916.0061 | 0.172983 | -273.761223 | -273.754193 | -273.753248 | -273.792406 | 26.878 | C1CC1C1CCC1 | C1CC(C2CC2)C1 | false | C1CC(C2CC2)C1 | C1CC(C2CC2)C1 | 96.173 | 30.065 | 2.1965 | 0 | 0 |
102,937 | 2.0936 | 0.94402 | 0.67827 | 2.8434 | 79.17 | -0.2572 | -0.0279 | 0.2294 | 1,636.8833 | 0.15415 | -422.98982 | -422.979066 | -422.978122 | -423.027083 | 36.9 | CCC(OCC=O)C#C | C#CC(CC)OCC=O | false | CCCCC(CC)CC | 126.155 | 34.928 | 0.6137 | 2 | 0 | |
77,670 | 2.19218 | 1.58285 | 1.33603 | 1.5738 | 78.25 | -0.2382 | 0.066 | 0.3043 | 1,098.3273 | 0.181619 | -424.221023 | -424.211649 | -424.210705 | -424.254346 | 35.714 | CC12COCC1(C)C2O | CC12COCC1(C)C2O | true | CC1C2(C)CCCC12C | C1OCC2CC12 | 128.171 | 33.0398 | 0.4037 | 2 | 1 |
114,469 | 3.34242 | 1.3651 | 1.23624 | 1.9562 | 74.79 | -0.2417 | 0.0701 | 0.3119 | 1,086.2025 | 0.158798 | -422.945098 | -422.937218 | -422.936274 | -422.977656 | 30.466 | COC1CC2C3OC3C12 | COC1CC2C3OC3C12 | true | CCC1CC2C3CC3C12 | C1CC2C1C1OC21 | 126.155 | 31.055 | 0.4185 | 2 | 0 |
85,242 | 2.66678 | 1.57193 | 1.14792 | 4.3593 | 75.48 | -0.2589 | 0.0147 | 0.2737 | 1,114.9611 | 0.159179 | -423.076028 | -423.067486 | -423.066542 | -423.108853 | 32.579 | CC1OC(=O)C2(C)CC12 | CC1OC(=O)C2(C)CC12 | true | CC1CC(C)C2(C)CC12 | O=C1OCC2CC12 | 126.155 | 31.768 | 0.9579 | 2 | 0 |
72,233 | 2.54354 | 1.91333 | 1.34221 | 1.0727 | 78.01 | -0.2122 | 0.0696 | 0.2818 | 1,009.968 | 0.171936 | -403.107506 | -403.099537 | -403.098592 | -403.139269 | 32.329 | CC12CN3CCC1(O)C23 | CC12CN3CCC1(O)C32 | false | CC12CCC3CC1(C)C32 | C1CN2CC3C1C32 | 125.171 | 33.0348 | -0.1747 | 2 | 1 |
1,184 | 3.88855 | 1.74816 | 1.69232 | 2.64 | 67.66 | -0.2455 | -0.0172 | 0.2283 | 871.5557 | 0.16854 | -310.941861 | -310.932819 | -310.931874 | -310.975126 | 32.199 | CCC(C)(C)C=O | CCC(C)(C)C=O | true | CCC(C)(C)CC | 100.161 | 30.136 | 1.6215 | 1 | 0 | |
28,904 | 2.29065 | 1.73997 | 1.00729 | 2.4394 | 89.6 | -0.2381 | -0.01 | 0.228 | 1,205.0252 | 0.171092 | -366.094066 | -366.084893 | -366.083949 | -366.128117 | 34.075 | CC1=NC=CC(C)=C1C | Cc1ccnc(C)c1C | false | CC1CCCC(C)C1C | c1ccncc1 | 121.183 | 38.448 | 2.00686 | 1 | 0 |
51,271 | 5.92739 | 0.81596 | 0.73159 | 3.4988 | 73.36 | -0.2394 | -0.0297 | 0.2097 | 1,466.1083 | 0.123863 | -434.101174 | -434.092482 | -434.091538 | -434.136208 | 30.551 | N=C1CN=C(CC=O)N1 | N=C1CN=C(CC=O)N1 | true | CCCC1CCC(C)C1 | N=C1CN=CN1 | 125.131 | 33.8454 | -0.44563 | 3 | 2 |
15,364 | 5.54991 | 0.89079 | 0.8329 | 3.0688 | 73.26 | -0.2383 | -0.022 | 0.2162 | 1,400.2157 | 0.163192 | -365.039191 | -365.030046 | -365.029101 | -365.074022 | 31.951 | CCC1CN1CC=O | CCC1CN1CC=O | true | CCCC1CC1CC | C1CN1 | 113.16 | 31.716 | 0.2795 | 2 | 0 |
83,507 | 3.11024 | 1.54611 | 1.48566 | 2.9967 | 59.39 | -0.2707 | -0.003 | 0.2678 | 914.5515 | 0.114661 | -494.935708 | -494.928982 | -494.928038 | -494.966729 | 26.632 | OC1C2OCC1C(=O)O2 | O=C1OC2OCC1C2O | false | CC1CC2CCC1C2C | O=C1OC2CC1CO2 | 130.099 | 25.3288 | -1.1234 | 4 | 1 |
70,259 | 3.5232 | 1.18055 | 1.01242 | 1.4972 | 81.62 | -0.233 | 0.0353 | 0.2683 | 1,223.5484 | 0.158138 | -385.849036 | -385.840458 | -385.839514 | -385.881966 | 33.519 | CC12CC1CC(O2)C#C | C#CC1CC2CC2(C)O1 | false | CCC1CC2CC2(C)C1 | C1CC2CC2O1 | 122.167 | 34.835 | 1.1871 | 1 | 0 |
132,373 | 1.95086 | 1.9428 | 0.97928 | 2.1293 | 58.02 | -0.3014 | -0.0602 | 0.2412 | 1,069.3422 | 0.076872 | -518.132404 | -518.125103 | -518.124159 | -518.166321 | 25.43 | CC1=NC(F)=NC(F)=N1 | Cc1nc(F)nc(F)n1 | false | CC1CC(C)CC(C)C1 | c1ncncn1 | 131.085 | 24.48 | 0.45822 | 3 | 0 |
103,639 | 2.11338 | 1.27993 | 1.18027 | 1.9785 | 81.57 | -0.2452 | 0.0731 | 0.3183 | 1,254.2694 | 0.203355 | -425.421143 | -425.410655 | -425.409711 | -425.455727 | 39.961 | CCC1(O)CC(O)C1C | CCC1(O)CC(O)C1C | true | CCC1(C)CC(C)C1C | C1CCC1 | 130.187 | 35.0286 | 0.5282 | 2 | 2 |
128,581 | 6.49631 | 0.89328 | 0.79317 | 1.0636 | 69.66 | -0.2267 | 0.0232 | 0.2499 | 1,408.9799 | 0.123261 | -475.00256 | -474.99377 | -474.992825 | -475.036616 | 30.725 | COC1=CC(OC)=NO1 | COc1cc(OC)on1 | false | CCC1CCC(CC)C1 | c1cnoc1 | 129.115 | 29.607 | 0.6918 | 4 | 0 |
95,696 | 3.03665 | 1.25523 | 0.96666 | 4.7422 | 72.56 | -0.2522 | 0.0036 | 0.2558 | 1,230.881 | 0.159575 | -460.196266 | -460.187775 | -460.186831 | -460.229442 | 32.094 | CC1CCOC(=O)CO1 | CC1CCOC(=O)CO1 | true | CC1CCCC(C)CC1 | O=C1COCCCO1 | 130.143 | 30.99 | 0.3384 | 3 | 0 |
120,042 | 2.36777 | 1.11773 | 0.82499 | 0.7361 | 80.54 | -0.2179 | 0.0802 | 0.2981 | 1,461.3075 | 0.192433 | -441.441367 | -441.431101 | -441.430156 | -441.47697 | 36.97 | COCC1C(O)CN1C | COCC1C(O)CN1C | true | CCCC1C(C)CC1C | C1CNC1 | 131.175 | 34.3008 | -0.6923 | 3 | 1 |
14,935 | 4.50511 | 1.56048 | 1.20887 | 3.0461 | 68.65 | -0.2274 | -0.0568 | 0.1707 | 969.7726 | 0.132581 | -379.952796 | -379.945468 | -379.944524 | -379.984666 | 26.92 | O=CC1=NCCCN1 | O=CC1=NCCCN1 | true | CCC1CCCCC1 | C1=NCCCN1 | 112.132 | 30.9857 | -0.4229 | 3 | 1 |
87,419 | 3.69842 | 1.32804 | 1.29435 | 3.1356 | 75.1 | -0.2409 | 0.0739 | 0.3148 | 1,057.6908 | 0.147845 | -401.865823 | -401.858402 | -401.857458 | -401.897581 | 29.304 | CC1OC11C2C3CC1N23 | CC1OC12C1CC3C2N31 | false | CC1CC12C1CC3C1C32 | C1C2C3N2C1C31CO1 | 123.155 | 31.098 | -0.0174 | 2 | 0 |
125,403 | 2.8828 | 1.31752 | 0.97941 | 3.0353 | 78.83 | -0.248 | -0.0038 | 0.2443 | 1,223.7954 | 0.148089 | -401.939917 | -401.931571 | -401.930627 | -401.974108 | 30.747 | CC1=CON=C1C1CC1 | Cc1conc1C1CC1 | false | CC1CCCC1C1CC1 | c1cc(C2CC2)no1 | 123.155 | 33.215 | 1.86042 | 2 | 0 |
33,379 | 8.83802 | 0.48345 | 0.47547 | 1.9109 | 91.89 | -0.2422 | -0.0111 | 0.2311 | 2,210.4659 | 0.133381 | -384.614471 | -384.604947 | -384.604003 | -384.650039 | 33.774 | C#CC#CCCC1CO1 | C#CC#CCCC1CO1 | true | CCCCCCC1CC1 | C1CO1 | 120.151 | 35.583 | 0.802 | 1 | 0 |
92,821 | 2.86783 | 1.76695 | 1.3016 | 1.1708 | 76.3 | -0.2322 | -0.0056 | 0.2267 | 993.6752 | 0.151052 | -398.154604 | -398.147266 | -398.146322 | -398.186182 | 28.991 | CC1CN=C2NC=NC12 | CC1CN=C2NC=NC21 | false | CC1CCC2CCCC12 | C1=NC2CCN=C2N1 | 123.159 | 36.8817 | 0.0347 | 3 | 1 |
120,805 | 4.46829 | 0.61656 | 0.57962 | 1.8072 | 85.67 | -0.256 | 0.0579 | 0.3139 | 1,918.7503 | 0.180268 | -387.036174 | -387.025754 | -387.02481 | -387.072563 | 37.622 | OCCC1CC1CC#C | C#CCC1CC1CCO | false | CCCC1CC1CCC | C1CC1 | 124.183 | 36.7498 | 1.0282 | 1 | 1 |
112,733 | 2.41773 | 1.18528 | 1.00357 | 1.0669 | 82.5 | -0.244 | 0.0819 | 0.3259 | 1,342.5892 | 0.202844 | -425.415183 | -425.404567 | -425.403623 | -425.450247 | 39.612 | COC1CC(C)C1(C)O | COC1CC(C)C1(C)O | true | CCC1CC(C)C1(C)C | C1CCC1 | 130.187 | 35.2018 | 0.7922 | 2 | 1 |
123,032 | 5.01869 | 0.5102 | 0.48802 | 1.0205 | 91.37 | -0.2493 | 0.0898 | 0.3391 | 2,352.7809 | 0.227121 | -389.473177 | -389.461958 | -389.461014 | -389.510843 | 39.702 | COCCCC1CC1C | COCCCC1CC1C | true | CCCCCC1CC1C | C1CC1 | 128.215 | 38.381 | 2.069 | 1 | 0 |
100,545 | 2.94888 | 1.01244 | 0.86098 | 0.898 | 71.94 | -0.2486 | -0.0293 | 0.2193 | 1,374.6413 | 0.156535 | -460.145061 | -460.135082 | -460.134138 | -460.180627 | 35.286 | CC(CO)C(=O)C1CO1 | CC(CO)C(=O)C1CO1 | true | CCC(C)C(C)C1CC1 | C1CO1 | 130.143 | 30.9968 | -0.4173 | 3 | 1 |
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