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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
6,844 | 3.21834 | 1.52117 | 1.35614 | 1.9768 | 71.54 | -0.2421 | 0.0774 | 0.3195 | 1,038.9334 | 0.174325 | -386.12054 | -386.111202 | -386.110258 | -386.154498 | 33.607 | COC1COC1(C)C | COC1COC1(C)C | true | CCC1CCC1(C)C | C1COC1 | 116.16 | 30.828 | 0.8102 | 2 | 0 |
16,505 | 3.72816 | 2.30148 | 1.95329 | 2.7659 | 62.83 | -0.2401 | 0.0758 | 0.3159 | 735.8182 | 0.131755 | -383.67489 | -383.668729 | -383.667785 | -383.704678 | 25.726 | OC12CC1C1CC2O1 | OC12CC1C1CC2O1 | true | CC12CC1C1CC2C1 | C1C2OC1C1CC21 | 112.128 | 26.3348 | -0.0915 | 2 | 1 |
91,290 | 3.13489 | 1.49148 | 1.22268 | 3.6373 | 65.18 | -0.2585 | 0.0418 | 0.3003 | 1,015.9522 | 0.125631 | -475.026944 | -475.019671 | -475.018726 | -475.059083 | 28.181 | OC1CC2OC(=N)OC12 | N=C1OC2CC(O)C2O1 | false | CC1CC2CC(C)C2C1 | N=C1OC2CCC2O1 | 129.115 | 28.0965 | -0.53023 | 4 | 2 |
68,225 | 3.0351 | 1.61286 | 1.37196 | 1.7861 | 80.67 | -0.2597 | 0.0853 | 0.345 | 1,025.9241 | 0.184676 | -387.079289 | -387.07192 | -387.070975 | -387.110417 | 31.204 | CC12CC(C1)C1OC1C2 | CC12CC(C1)C1OC1C2 | true | CC12CC3CC3C(C1)C2 | C1C2CC1C1OC1C2 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
118,502 | 2.52846 | 0.91994 | 0.73695 | 1.3529 | 82.22 | -0.2463 | 0.0786 | 0.3249 | 1,607.8388 | 0.20386 | -425.394275 | -425.383457 | -425.382512 | -425.430991 | 38.591 | COC(CCO)C1CC1 | COC(CCO)C1CC1 | true | CCCC(CC)C1CC1 | C1CC1 | 130.187 | 35.2238 | 0.7938 | 2 | 1 |
67,764 | 2.72509 | 2.10758 | 1.74454 | 1.9114 | 75.88 | -0.2398 | -0.0113 | 0.2285 | 859.9304 | 0.137695 | -380.855866 | -380.849043 | -380.848099 | -380.886474 | 28.135 | CC12C=CC3C1N3C=N2 | CC12C=CC3C1N3C=N2 | true | CC12CCC3C(CC1)C32 | C1=CC2C3C1N=CN23 | 120.155 | 35.452 | 0.4096 | 2 | 0 |
2,321 | 5.97716 | 1.55467 | 1.37415 | 3.8932 | 58.56 | -0.2743 | 0.0028 | 0.2771 | 882.5958 | 0.123587 | -345.661705 | -345.65419 | -345.653246 | -345.69383 | 26.065 | CC1CC1OC=O | CC1CC1OC=O | true | CCCC1CC1C | C1CC1 | 100.117 | 24.718 | 0.5678 | 2 | 0 |
30,762 | 2.17766 | 1.0337 | 0.70415 | 2.4297 | 77.32 | -0.2132 | -0.0767 | 0.1365 | 1,571.8642 | 0.131821 | -455.153188 | -455.141821 | -455.140877 | -455.192255 | 38.314 | NC1=COC(C[NH3+])=C1[O-] | Nc1coc(C[NH3+])c1[O-] | false | CCC1CCC(C)C1C | c1ccoc1 | 128.131 | 29.1585 | -1.3227 | 3 | 2 |
86,997 | 6.26331 | 0.61169 | 0.58923 | 2.9851 | 80.53 | -0.2553 | -0.0267 | 0.2286 | 1,898.4963 | 0.179531 | -424.216497 | -424.206422 | -424.205478 | -424.253184 | 35.393 | CC1CC(C1)OCC=O | CC1CC(OCC=O)C1 | false | CCCCC1CC(C)C1 | C1CCC1 | 128.171 | 34.202 | 1.0004 | 2 | 0 |
125,735 | 3.27246 | 1.47383 | 1.02261 | 1.8697 | 64.25 | -0.2762 | -0.0887 | 0.1875 | 1,075.6186 | 0.088861 | -489.903197 | -489.895716 | -489.894772 | -489.935281 | 27.59 | CC1=NOC(=O)C(O)=N1 | Cc1noc(=O)c(O)n1 | false | CC1CCC(C)C(C)C1 | O=c1cncno1 | 128.087 | 26.9698 | -0.55618 | 5 | 1 |
101,520 | 2.46997 | 1.01996 | 0.76928 | 6.6463 | 75.92 | -0.2688 | -0.0423 | 0.2265 | 1,463.8202 | 0.147463 | -435.300565 | -435.290597 | -435.289653 | -435.335984 | 35.255 | CC(C[NH3+])[N-]C(=O)C#N | CC(C[NH3+])[N-]C(=O)C#N | true | CCC(C)CC(C)CC | 127.147 | 31.1961 | -0.95932 | 2 | 1 | |
21,219 | 7.14836 | 1.36272 | 1.15398 | 5.6403 | 53.04 | -0.2485 | 0.0196 | 0.2681 | 959.8427 | 0.083748 | -451.812125 | -451.804959 | -451.804015 | -451.843888 | 24.85 | CNC1=NOC(=O)O1 | CNc1noc(=O)o1 | false | CCC1CCC(C)C1 | O=c1ocno1 | 116.076 | 24.5857 | -0.3305 | 5 | 1 |
53,678 | 4.64759 | 0.46563 | 0.42775 | 0.4424 | 92.16 | -0.2427 | 0.0252 | 0.2679 | 2,548.2413 | 0.154548 | -385.82511 | -385.81339 | -385.812445 | -385.866186 | 37.539 | CC#CCOCC#CC | CC#CCOCC#CC | true | CCCCCCCCC | 122.167 | 37.719 | 1.0496 | 1 | 0 | |
132,016 | 2.30792 | 1.86807 | 1.03511 | 6.0081 | 75.76 | -0.1885 | -0.0041 | 0.1844 | 1,069.1876 | 0.114451 | -458.119086 | -458.111271 | -458.110327 | -458.151097 | 30.31 | NC1=C(F)C(=N)C=CN1 | N=c1cc[nH]c(N)c1F | false | CC1CCCC(C)C1C | N=c1cc[nH]cc1 | 127.122 | 31.0178 | 0.21547 | 2 | 3 |
94,394 | 2.90573 | 1.43379 | 1.25531 | 3.151 | 71.6 | -0.2414 | 0.0292 | 0.2705 | 1,056.7814 | 0.148483 | -439.08765 | -439.079611 | -439.078667 | -439.120497 | 30.484 | OC1CCC11CN=CO1 | OC1CCC12CN=CO2 | false | CC1CCC12CCCC2 | C1=NCC2(CCC2)O1 | 127.143 | 32.4158 | -0.0616 | 3 | 1 |
16,657 | 2.91547 | 2.37909 | 1.7219 | 1.0079 | 61.05 | -0.2423 | -0.0361 | 0.2062 | 781.4147 | 0.119883 | -399.78706 | -399.780252 | -399.779308 | -399.817984 | 26.071 | OC1CN2CC2C1=O | O=C1C(O)CN2CC12 | false | CC1CC2CC2C1C | O=C1CCN2CC12 | 113.116 | 26.3748 | -1.3858 | 3 | 1 |
11,911 | 4.19285 | 1.39983 | 1.20385 | 0.2273 | 81.97 | -0.2583 | 0.0874 | 0.3457 | 1,104.2852 | 0.201547 | -313.080842 | -313.072666 | -313.071722 | -313.114165 | 32.025 | CC1CCC2(CC2)C1 | CC1CCC2(CC2)C1 | true | CC1CCC2(CC2)C1 | C1CCC2(C1)CC2 | 110.2 | 34.682 | 2.5866 | 0 | 0 |
74,588 | 2.58628 | 2.08611 | 1.42138 | 3.5136 | 73.11 | -0.2173 | -0.0182 | 0.1991 | 923.5857 | 0.124711 | -400.731582 | -400.724501 | -400.723557 | -400.762931 | 28.009 | CC1=CC2C3C2C(=O)N13 | CC1=CC2C3C(=O)N1C23 | false | CC1CC2C3C(C)C1C23 | O=C1C2C3C=CN1C32 | 121.139 | 31.371 | 0.3606 | 1 | 0 |
85,422 | 2.32759 | 1.40704 | 1.10726 | 3.9348 | 82.09 | -0.234 | 0.0375 | 0.2716 | 1,213.2063 | 0.194052 | -404.413706 | -404.404234 | -404.40329 | -404.447222 | 37.016 | CC1NC(=O)CC1(C)C | CC1NC(=O)CC1(C)C | true | CC1CC(C)C(C)(C)C1 | O=C1CCCN1 | 127.187 | 36.0027 | 0.921 | 1 | 1 |
32,722 | 6.93261 | 0.75716 | 0.6856 | 2.0733 | 76.27 | -0.2169 | -0.0113 | 0.2056 | 1,562.7589 | 0.112745 | -453.96783 | -453.959494 | -453.95855 | -454.002289 | 28.566 | COC=NC1=COC=N1 | COC=Nc1cocn1 | false | CCCCC1CCCC1 | c1cocn1 | 126.115 | 31.664 | 0.9808 | 4 | 0 |
36,433 | 4.7723 | 0.94381 | 0.88498 | 2.0389 | 78.32 | -0.2209 | 0.0382 | 0.2591 | 1,324.7846 | 0.146587 | -401.848962 | -401.840661 | -401.839716 | -401.882348 | 31.187 | C#CCN1CC2OCC12 | C#CCN1CC2OCC21 | false | CCCC1CC2CCC12 | C1OC2CNC12 | 123.155 | 33.934 | -0.2974 | 2 | 0 |
121,716 | 6.8083 | 0.55267 | 0.51606 | 6.8118 | 71.8 | -0.2507 | -0.0289 | 0.2219 | 2,029.027 | 0.145172 | -476.265183 | -476.25476 | -476.253816 | -476.302679 | 34.841 | OCCCC(=O)NC=O | O=CNC(=O)CCCO | false | CCCCC(C)CCC | 131.131 | 30.5265 | -0.9685 | 3 | 2 | |
112,595 | 3.30752 | 0.9548 | 0.86664 | 1.4132 | 78.62 | -0.2508 | 0.0292 | 0.2801 | 1,398.9619 | 0.155921 | -422.965812 | -422.956038 | -422.955094 | -423.000513 | 36.229 | COC1CC(O)(C1)C#C | C#CC1(O)CC(OC)C1 | false | CCC1CC(C)(CC)C1 | C1CCC1 | 126.155 | 33.8138 | 0.1595 | 2 | 1 |
129,237 | 3.21456 | 1.40122 | 1.05844 | 0.9471 | 73.36 | -0.2111 | -0.0177 | 0.1934 | 1,112.2048 | 0.125488 | -430.198768 | -430.190817 | -430.189873 | -430.232417 | 29.351 | N=C1NN=NN1C1CC1 | N=c1[nH]nnn1C1CC1 | false | CC1CCCC1C1CC1 | N=c1[nH]nnn1C1CC1 | 125.135 | 28.4984 | -0.57943 | 4 | 2 |
44,894 | 4.02984 | 1.18334 | 1.10022 | 2.0046 | 76.07 | -0.2323 | -0.0237 | 0.2086 | 1,108.1097 | 0.125006 | -400.698988 | -400.691594 | -400.69065 | -400.730837 | 29.09 | O=C1CC2NC1C2C#C | C#CC1C2CC(=O)C1N2 | false | CCC1C2CC(C)C1C2 | O=C1CC2CC1N2 | 121.139 | 32.6587 | -0.451 | 2 | 1 |
125,467 | 5.48348 | 1.30896 | 1.0637 | 1.8244 | 70.7 | -0.2266 | -0.0155 | 0.2111 | 1,060.0776 | 0.104039 | -432.894633 | -432.887726 | -432.886782 | -432.926121 | 25.879 | CC1=NC2=C(O1)C=NN2 | Cc1nc2[nH]ncc2o1 | false | CC1CC2CCCC2C1 | c1nc2[nH]ncc2o1 | 123.115 | 30.8917 | 0.85932 | 3 | 1 |
49,486 | 2.63407 | 1.27439 | 1.01705 | 4.3272 | 71.94 | -0.2456 | -0.0371 | 0.2085 | 1,164.6637 | 0.123571 | -437.870522 | -437.862414 | -437.861469 | -437.904121 | 29.171 | O=CC1C2CN(C=O)C12 | O=CC1C2CN(C=O)C12 | true | CCC1CC2C(CC)C12 | C1NC2CC12 | 125.127 | 29.602 | -0.7281 | 2 | 0 |
130,943 | 6.9918 | 0.69722 | 0.65259 | 1.4794 | 67.81 | -0.2639 | -0.0379 | 0.2259 | 1,598.2083 | 0.111995 | -453.956318 | -453.948044 | -453.9471 | -453.991536 | 27.899 | O=CCCC1=NC=NO1 | O=CCCc1ncno1 | false | CCCCC1CCCC1 | c1ncon1 | 126.115 | 28.683 | 0.2011 | 4 | 0 |
77,229 | 3.5568 | 1.09445 | 0.91353 | 3.3542 | 69.19 | -0.2542 | -0.0355 | 0.2187 | 1,224.8221 | 0.109162 | -457.701382 | -457.692497 | -457.691553 | -457.735832 | 31.535 | OC1C(OC1C#C)C=O | C#CC1OC(C=O)C1O | false | CCC1CC(CC)C1C | C1COC1 | 126.111 | 29.5648 | -1.0532 | 3 | 1 |
40,233 | 2.71587 | 1.57183 | 1.21236 | 1.767 | 81.84 | -0.2552 | 0.0843 | 0.3395 | 1,101.8641 | 0.18487 | -387.080617 | -387.072913 | -387.071968 | -387.112534 | 31.505 | C1CC11CCCC2OC12 | C1CC2OC2C2(C1)CC2 | false | C1CC2CC2C2(C1)CC2 | C1CC2OC2C2(C1)CC2 | 124.183 | 34.179 | 1.7179 | 1 | 0 |
121,995 | 2.50694 | 0.72069 | 0.58741 | 3.4093 | 81.43 | -0.2285 | -0.0259 | 0.2026 | 1,913.8013 | 0.190349 | -441.458629 | -441.447331 | -441.446387 | -441.496931 | 38.176 | COCCN(C)CC=O | COCCN(C)CC=O | true | CCCCC(C)CCC | 131.175 | 35.437 | -0.2365 | 3 | 0 | |
54,970 | 3.30498 | 1.04398 | 0.9606 | 4.33 | 75.02 | -0.2532 | -0.035 | 0.2182 | 1,285.4601 | 0.143717 | -439.103661 | -439.093692 | -439.092748 | -439.13907 | 34.785 | CC(=O)N1CC1(C)C=O | CC(=O)N1CC1(C)C=O | true | CCC1(C)CC1C(C)C | C1CN1 | 127.143 | 31.856 | -0.1939 | 2 | 0 |
106,582 | 2.4277 | 1.69841 | 1.31307 | 2.0551 | 79.06 | -0.216 | 0.0075 | 0.2235 | 1,050.5645 | 0.170862 | -403.079073 | -403.070707 | -403.069763 | -403.111651 | 33.314 | CN1C2CC1(CO)C=C2 | CN1C2C=CC1(CO)C2 | false | CCC12CCC(C1)C2C | C1=CC2CC1N2 | 125.171 | 35.1248 | -0.0086 | 2 | 1 |
14,290 | 3.83728 | 1.77683 | 1.73446 | 3.454 | 60.32 | -0.2434 | 0.0238 | 0.2672 | 804.6424 | 0.119963 | -399.820804 | -399.813788 | -399.812844 | -399.852109 | 26.702 | OC1C2CC(=O)NC12 | O=C1CC2C(O)C2N1 | false | CC1CC2C(C)C2C1 | O=C1CC2CC2N1 | 113.116 | 26.0445 | -1.1344 | 2 | 2 |
20,724 | 3.32716 | 1.94569 | 1.25216 | 1.8422 | 71.78 | -0.1984 | 0.0344 | 0.2328 | 969.6204 | 0.142826 | -360.073355 | -360.064518 | -360.063574 | -360.106747 | 31.279 | CC1=NNC(C)=C1N | Cc1n[nH]c(C)c1N | false | CC1CCC(C)C1C | c1cn[nH]c1 | 111.148 | 32.4741 | 0.60874 | 2 | 2 |
43,810 | 2.0416 | 1.70753 | 1.04343 | 2.7545 | 79.58 | -0.2406 | -0.0274 | 0.2132 | 1,147.6543 | 0.133419 | -384.645923 | -384.637358 | -384.636414 | -384.679467 | 32.518 | O=C1CC2(CC2)C1C#C | C#CC1C(=O)CC12CC2 | false | CCC1C(C)CC12CC2 | O=C1CC2(CC2)C1 | 120.151 | 33.614 | 0.9888 | 1 | 0 |
61,417 | 2.99567 | 0.9753 | 0.8142 | 7.2145 | 75.39 | -0.2407 | 0.0084 | 0.2491 | 1,434.5441 | 0.15751 | -456.402164 | -456.391923 | -456.390979 | -456.437721 | 36.782 | CC(NC(C)=[NH2+])C([O-])=O | CC(=[NH2+])NC(C)C(=O)[O-] | false | CC(C)CC(C)C(C)C | 130.147 | 30.2111 | -3.1081 | 2 | 2 | |
123,312 | 6.60836 | 1.05338 | 0.9192 | 3.6399 | 84.61 | -0.2219 | -0.0012 | 0.2207 | 1,218.2407 | 0.113997 | -379.624352 | -379.616942 | -379.615998 | -379.656397 | 27.994 | C#CC1=NN2CCC2=C1 | C#Cc1cc2n(n1)CC2 | false | CCC1CC2CCC2C1 | c1cc2n(n1)CC2 | 118.139 | 33.866 | 0.4205 | 2 | 0 |
106,083 | 3.06228 | 1.48374 | 1.32823 | 3.0424 | 73.67 | -0.2246 | -0.0566 | 0.168 | 1,008.7855 | 0.135761 | -417.855987 | -417.848274 | -417.847329 | -417.888282 | 29.812 | OCC12C3CN=C1NC23 | OCC12C3=NCC1C2N3 | false | CCC12C3CCC1C2C3 | C1N=C2NC3C1C23 | 124.143 | 32.2345 | -1.0212 | 3 | 2 |
126,153 | 3.70036 | 0.91027 | 0.88427 | 2.8332 | 80.84 | -0.2599 | -0.0053 | 0.2546 | 1,425.8368 | 0.170705 | -403.156428 | -403.147241 | -403.146296 | -403.191198 | 33.574 | CCC(C)C1=NOC=C1 | CCC(C)c1ccon1 | false | CCC(C)C1CCCC1 | c1cnoc1 | 125.171 | 35.209 | 2.1881 | 2 | 0 |
129,776 | 3.23854 | 1.53454 | 1.06426 | 3.3774 | 76.1 | -0.1844 | 0.0436 | 0.228 | 1,091.119 | 0.140345 | -414.199131 | -414.1913 | -414.190355 | -414.231164 | 30.157 | NC1=C2CCNC2=NN1 | Nc1[nH]nc2c1CCN2 | false | CC1CCC2CCCC12 | c1[nH]nc2c1CCN2 | 124.147 | 35.1938 | -0.0401 | 3 | 3 |
8,724 | 2.59169 | 1.85341 | 1.19675 | 2.4321 | 70.12 | -0.2588 | -0.0639 | 0.1949 | 988.8969 | 0.102875 | -345.346996 | -345.338099 | -345.337154 | -345.380864 | 31.358 | CC(C#C)C(=O)C#C | C#CC(=O)C(C)C#C | false | CCC(C)C(C)CC | 106.124 | 31.837 | 0.458 | 1 | 0 | |
72,738 | 2.40744 | 1.65546 | 1.48148 | 0.0723 | 88.93 | -0.2438 | 0.0836 | 0.3274 | 1,069.4523 | 0.20664 | -351.124186 | -351.115833 | -351.114889 | -351.156718 | 33.934 | CC12CCC11CCC1C2 | CC12CCC13CCC3C2 | false | CC12CCC13CCC3C2 | C1CC23CCC2CC13 | 122.211 | 37.115 | 2.5866 | 0 | 0 |
25,468 | 2.86379 | 1.63518 | 1.04086 | 1.5076 | 69.67 | -0.2544 | -0.0993 | 0.1551 | 1,036.2879 | 0.090804 | -452.813964 | -452.806977 | -452.806033 | -452.845718 | 25.747 | O=CN1C=CN=CC1=O | O=Cn1ccncc1=O | false | CCC1CCCCC1C | O=c1cncc[nH]1 | 124.099 | 30.6455 | -0.7184 | 4 | 0 |
90,543 | 4.14069 | 0.94156 | 0.87902 | 3.2146 | 83.55 | -0.2413 | -0.0189 | 0.2224 | 1,386.7093 | 0.182075 | -387.076405 | -387.06753 | -387.066586 | -387.111152 | 33.246 | CC1CC2C(CC12)C=O | CC1CC2C(C=O)CC12 | false | CCC1CC2C(C)CC12 | C1CC2CCC12 | 124.183 | 34.932 | 1.4774 | 1 | 0 |
77,306 | 2.41523 | 1.44881 | 1.11802 | 1.3648 | 82.78 | -0.2388 | 0.0203 | 0.2592 | 1,162.7113 | 0.157971 | -385.873876 | -385.864691 | -385.863747 | -385.907642 | 34.903 | CC1=CCC(C#C)C1O | C#CC1CC=C(C)C1O | false | CCC1CCC(C)C1C | C1=CCCC1 | 122.167 | 36.7038 | 0.9467 | 1 | 1 |
7,525 | 5.13511 | 1.20413 | 1.1437 | 1.4792 | 61.41 | -0.2549 | 0.0206 | 0.2755 | 1,032.0193 | 0.117062 | -399.788977 | -399.780705 | -399.779761 | -399.821747 | 30.265 | OC1CC1(O)CC#N | N#CCC1(O)CC1O | false | CCCC1(C)CC1C | C1CC1 | 113.116 | 25.8036 | -0.60422 | 3 | 2 |
87,762 | 4.45323 | 0.87695 | 0.82809 | 5.1892 | 75.84 | -0.2379 | 0.028 | 0.2659 | 1,397.4497 | 0.146746 | -439.067643 | -439.058731 | -439.057787 | -439.102423 | 32.187 | OC1CC11CN(C1)C=O | O=CN1CC2(CC2O)C1 | false | CCC1CC2(C1)CC2C | C1CC12CNC2 | 127.143 | 30.6938 | -0.7906 | 2 | 1 |
66,517 | 4.24495 | 1.61364 | 1.47412 | 0.8832 | 82.44 | -0.2062 | -0.0448 | 0.1614 | 938.8296 | 0.147811 | -364.677975 | -364.671004 | -364.67006 | -364.708718 | 28.954 | CC12C3N1C1CC=C3C21 | CC12C3C4=CCC3N1C42 | false | CC12C3C4CCC3C1C42 | C1=C2C3C(C1)N1C2C31 | 119.167 | 34.01 | 0.7714 | 1 | 0 |
115,825 | 3.52613 | 1.13078 | 1.06483 | 1.6653 | 71.66 | -0.2615 | 0.0765 | 0.338 | 1,214.4696 | 0.158553 | -460.140236 | -460.131557 | -460.130613 | -460.174386 | 31.848 | COC1CC2(CO2)CO1 | COC1CC2(CO1)CO2 | false | CCC1CCC2(CC2)C1 | C1CC2(CO1)CO2 | 130.143 | 30.049 | 0.1482 | 3 | 0 |
89,318 | 1.91062 | 1.79076 | 1.1105 | 6.0664 | 78.11 | -0.2499 | 0.0131 | 0.263 | 1,137.5478 | 0.147894 | -398.10186 | -398.092929 | -398.091985 | -398.135198 | 33.568 | CC12CC(N)C1(N2)C#N | CC12CC(N)C1(C#N)N2 | false | CCC12CC1(C)CC2C | C1CC2NC12 | 123.159 | 32.4771 | -0.65832 | 3 | 2 |
20,357 | 6.02834 | 1.36362 | 1.21955 | 2.2604 | 70.77 | -0.22 | 0.0265 | 0.2465 | 989.066 | 0.133551 | -342.791148 | -342.784337 | -342.783392 | -342.822708 | 25.869 | C1CC1C1=CNN=C1 | c1n[nH]cc1C1CC1 | false | C1CCC(C2CC2)C1 | c1n[nH]cc1C1CC1 | 108.144 | 30.5627 | 1.2871 | 1 | 1 |
128,273 | 6.46222 | 0.89031 | 0.79344 | 3.8286 | 72.44 | -0.2045 | 0.047 | 0.2515 | 1,432.2284 | 0.137135 | -451.342785 | -451.333608 | -451.332664 | -451.376931 | 32.191 | CNC1=NC(OC)=NN1 | CNc1nc(OC)n[nH]1 | false | CCC1CCC(CC)C1 | c1nc[nH]n1 | 128.135 | 32.4814 | -0.145 | 4 | 2 |
70,465 | 3.50806 | 0.99918 | 0.89674 | 4.3599 | 76.16 | -0.2601 | 0.0361 | 0.2961 | 1,306.9256 | 0.147165 | -401.931265 | -401.922577 | -401.921633 | -401.964997 | 32.516 | OC12CC1CC2CC#N | N#CCC1CC2CC12O | false | CCCC1CC2CC12C | C1CC2CC12 | 123.155 | 31.3938 | 0.67098 | 2 | 1 |
114,128 | 4.27241 | 0.91354 | 0.83993 | 1.6376 | 83.96 | -0.2039 | 0.0896 | 0.2935 | 1,479.1618 | 0.192466 | -404.287463 | -404.27775 | -404.276806 | -404.322186 | 35.993 | CCN1CC2(CC12)OC | CCN1CC2(OC)CC12 | false | CCC1CC2(CC)CC12 | C1NC2CC12 | 127.187 | 35.392 | 0.4794 | 2 | 0 |
63,775 | 3.13341 | 1.16356 | 1.01557 | 3.2035 | 76.83 | -0.2407 | -0.0238 | 0.2169 | 1,212.3238 | 0.157356 | -423.001187 | -422.992345 | -422.991401 | -423.034492 | 33.969 | CC1(O)CC2C(C=O)C12 | CC1(O)CC2C(C=O)C21 | false | CCC1C2CC(C)(C)C12 | C1CC2CC12 | 126.155 | 31.7748 | 0.2022 | 2 | 1 |
71,885 | 2.89834 | 1.65032 | 1.29453 | 1.6637 | 82.17 | -0.2332 | 0.0801 | 0.3133 | 1,066.1933 | 0.182105 | -387.060178 | -387.052074 | -387.051129 | -387.092031 | 33.075 | CC12CC3OC(C)(C1)C23 | CC12CC3OC(C)(C1)C32 | false | CC12CC3CC(C)(C1)C32 | C1C2CC3OC1C23 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
110,722 | 2.50769 | 1.4499 | 1.15998 | 1.4493 | 75.17 | -0.2422 | -0.0054 | 0.2368 | 1,129.3821 | 0.159559 | -419.185717 | -419.177031 | -419.176087 | -419.219002 | 32.694 | CC12CN=CN1C2CO | CC12CN=CN1C2CO | true | CCC1C2CCCC12C | C1=NCC2CN12 | 126.159 | 34.4768 | -0.5365 | 3 | 1 |
20,160 | 3.75981 | 2.72514 | 2.07331 | 1.1013 | 73.11 | -0.2067 | -0.0031 | 0.2037 | 707.5097 | 0.145388 | -326.650124 | -326.644488 | -326.643544 | -326.679362 | 24.059 | C1C2CC=C3CN1C23 | C1=C2CN3CC(C1)C23 | false | C1CC2CC3CC1C23 | C1=C2CN3CC(C1)C23 | 107.156 | 31.551 | 0.6305 | 1 | 0 |
129,538 | 5.26613 | 1.05842 | 0.88146 | 2.7408 | 60.47 | -0.2501 | -0.004 | 0.2461 | 1,201.3334 | 0.091147 | -486.102747 | -486.094903 | -486.093959 | -486.136383 | 27.61 | NC(=O)OC1=NNN=C1 | NC(=O)Oc1cn[nH]n1 | false | CC(C)CC1CCCC1 | c1cn[nH]n1 | 128.091 | 26.5941 | -0.7378 | 4 | 2 |
47,149 | 3.40717 | 1.12279 | 0.85335 | 2.7171 | 78.61 | -0.2476 | -0.027 | 0.2206 | 1,288.4198 | 0.123883 | -400.742266 | -400.733961 | -400.733017 | -400.775747 | 30.785 | N=C1OCC=C1CC#C | C#CCC1=CCOC1=N | false | CCCC1CCCC1C | N=C1C=CCO1 | 121.139 | 35.2117 | 0.94357 | 2 | 1 |
40,070 | 4.43112 | 1.23445 | 1.10828 | 1.3352 | 84.87 | -0.2076 | 0.0076 | 0.2152 | 1,147.7892 | 0.159821 | -385.846483 | -385.839021 | -385.838077 | -385.878311 | 30.303 | C1CC11OC2CCC2=C1 | C1=C2CCC2OC12CC2 | false | C1CC2CC3(CC3)CC12 | C1=C2CCC2OC12CC2 | 122.167 | 34.155 | 1.638 | 1 | 0 |
131,592 | 4.58169 | 1.00156 | 0.82609 | 2.0372 | 64.98 | -0.2634 | -0.0637 | 0.1997 | 1,286.3444 | 0.099965 | -473.81738 | -473.809219 | -473.808275 | -473.85109 | 28.509 | OCC(=O)C1=NOC=C1 | O=C(CO)c1ccon1 | false | CCC(C)C1CCCC1 | c1cnoc1 | 127.099 | 27.9193 | -0.1504 | 4 | 1 |
57,672 | 3.94488 | 0.80331 | 0.79696 | 2.3176 | 85.17 | -0.25 | -0.0274 | 0.2226 | 1,509.1382 | 0.177797 | -387.073631 | -387.062776 | -387.061832 | -387.110182 | 39.317 | CC(C)(CC=O)CC#C | C#CCC(C)(C)CC=O | false | CCCC(C)(C)CCC | 124.183 | 37.912 | 1.6249 | 1 | 0 | |
50,820 | 4.14773 | 0.8629 | 0.74556 | 4.3606 | 75.06 | -0.2679 | -0.0225 | 0.2455 | 1,496.3118 | 0.146998 | -439.104874 | -439.095869 | -439.094925 | -439.140188 | 31.654 | N=C(OC=O)C1CCC1 | N=C(OC=O)C1CCC1 | true | CCCC(C)C1CCC1 | C1CCC1 | 127.143 | 32.2167 | 0.93677 | 3 | 1 |
21,817 | 3.79752 | 2.06232 | 1.3365 | 5.0597 | 54.52 | -0.2564 | -0.0423 | 0.214 | 812.5647 | 0.073764 | -430.773927 | -430.767575 | -430.766631 | -430.804692 | 22.623 | O=CN1N=CNC1=O | O=Cn1nc[nH]c1=O | false | CCC1CCCC1C | O=c1[nH]cn[nH]1 | 113.076 | 24.9962 | -1.3903 | 4 | 1 |
46,973 | 3.12032 | 1.60186 | 1.20628 | 4.5101 | 72.18 | -0.2506 | -0.0021 | 0.2485 | 1,015.8212 | 0.139041 | -421.886705 | -421.879732 | -421.878787 | -421.918427 | 27.072 | O=C1OCC2CC=CC12 | O=C1OCC2CC=CC12 | true | CC1CCC2CCCC12 | O=C1OCC2CC=CC12 | 124.139 | 31.696 | 0.7355 | 2 | 0 |
51,418 | 3.97232 | 1.1215 | 1.03776 | 4.1585 | 70.48 | -0.2498 | -0.02 | 0.2298 | 1,151.9298 | 0.125262 | -437.855447 | -437.848136 | -437.847191 | -437.887995 | 28 | O=CNC1C2C=CC1O2 | O=CNC1C2C=CC1O2 | true | CCCC1C2CCC1C2 | C1=CC2CC1O2 | 125.127 | 30.7887 | -0.5618 | 2 | 1 |
27,660 | 3.1778 | 1.23774 | 0.89509 | 3.0933 | 75.28 | -0.1941 | 0.0152 | 0.2093 | 1,216.3129 | 0.099496 | -436.678416 | -436.669772 | -436.668828 | -436.711468 | 32.177 | NC1=CC(C#C)=C(O)O1 | C#Cc1cc(N)oc1O | false | CCC1CC(C)CC1C | c1ccoc1 | 123.111 | 32.7202 | 0.5487 | 3 | 2 |
17,468 | 4.29481 | 1.93356 | 1.65812 | 0.2428 | 70.29 | -0.2159 | 0.0652 | 0.2811 | 837.2537 | 0.155801 | -343.937034 | -343.930226 | -343.929282 | -343.9675 | 27.562 | CC12CN3CC3C1N2 | CC12CN3CC3C1N2 | true | CC12CC3CC3C1C2 | C1C2NC2C2CN12 | 110.16 | 30.6897 | -0.5853 | 2 | 1 |
88,085 | 3.41116 | 1.26145 | 1.1545 | 2.1986 | 74.84 | -0.2314 | 0.0803 | 0.3117 | 1,139.9477 | 0.158832 | -422.994569 | -422.986453 | -422.985509 | -423.027183 | 31.456 | CC1OC11COC2CC12 | CC1OC12COC1CC12 | false | CC1CC12CCC1CC12 | C1C2OCC3(CO3)C12 | 126.155 | 31.125 | 0.5626 | 2 | 0 |
59,774 | 3.09247 | 1.14764 | 0.89298 | 1.0199 | 88.68 | -0.2414 | 0.0218 | 0.2632 | 1,386.7413 | 0.205891 | -388.306804 | -388.29736 | -388.296416 | -388.341145 | 36.138 | CC(C)C1OCCC=C1 | CC(C)C1C=CCCO1 | false | CC(C)C1CCCCC1 | C1=CCOCC1 | 126.199 | 38.335 | 1.9875 | 1 | 0 |
102,539 | 2.33502 | 1.25617 | 0.97485 | 2.9597 | 69.02 | -0.2547 | -0.0385 | 0.2162 | 1,257.6805 | 0.156315 | -497.28647 | -497.276459 | -497.275515 | -497.321613 | 35.744 | COC(CO)C(O)C=O | COC(CO)C(O)C=O | true | CCC(C)C(CC)CC | 134.131 | 29.9536 | -1.4465 | 4 | 2 | |
63,528 | 3.4952 | 1.11962 | 1.03385 | 5.3299 | 69.91 | -0.2682 | 0.0114 | 0.2796 | 1,194.2757 | 0.13329 | -458.967921 | -458.959215 | -458.958271 | -459.001081 | 32.888 | CC1(O)CC11CC(=O)O1 | CC1(O)CC12CC(=O)O2 | false | CC1CC2(C1)CC2(C)C | O=C1CC2(CC2)O1 | 128.127 | 28.6808 | -0.1732 | 3 | 1 |
41,322 | 3.24078 | 1.66784 | 1.31807 | 1.7863 | 79.44 | -0.2369 | 0.0188 | 0.2556 | 993.7296 | 0.161467 | -385.867073 | -385.860097 | -385.859153 | -385.898386 | 28.434 | C1OC2CC3C=CCC123 | C1=CC2CC3OCC23C1 | false | C1CC2CC3CCC23C1 | C1=CC2CC3OCC23C1 | 122.167 | 34.037 | 1.3514 | 1 | 0 |
91,453 | 2.43105 | 1.73026 | 1.34729 | 3.1917 | 79.2 | -0.2088 | -0.0047 | 0.2041 | 1,043.651 | 0.170745 | -403.136868 | -403.12834 | -403.127396 | -403.169473 | 33.167 | CN1CC2CC1(C)C2=O | CN1CC2CC1(C)C2=O | true | CC1CC2CC1(C)C2C | O=C1C2CNC1C2 | 125.171 | 34.149 | 0.2795 | 2 | 0 |
105,383 | 2.86579 | 1.04658 | 0.8897 | 3.055 | 79.97 | -0.2463 | -0.0224 | 0.2239 | 1,378.1578 | 0.179908 | -424.219899 | -424.209557 | -424.208613 | -424.255733 | 37.207 | CC1CC1(CO)CC=O | CC1CC1(CO)CC=O | true | CCCC1(CC)CC1C | C1CC1 | 128.171 | 33.9808 | 0.5939 | 2 | 1 |
75,271 | 2.40494 | 1.358 | 1.12541 | 3.453 | 82.45 | -0.2254 | -0.0174 | 0.208 | 1,174.7409 | 0.159169 | -385.905834 | -385.897446 | -385.896502 | -385.938901 | 31.877 | CC1=CCC2C(C=O)C12 | CC1=CCC2C(C=O)C12 | true | CCC1C2CCC(C)C12 | C1=CC2CC2C1 | 122.167 | 34.908 | 1.3975 | 1 | 0 |
26,449 | 4.23049 | 1.10643 | 0.88194 | 4.705 | 80.35 | -0.1888 | 0.0265 | 0.2152 | 1,266.6564 | 0.138451 | -414.2272 | -414.218797 | -414.217853 | -414.260602 | 30.875 | CN(C=N)C1=CNC=N1 | CN(C=N)c1c[nH]cn1 | false | CCC(C)C1CCCC1 | c1c[nH]cn1 | 124.147 | 35.7744 | 0.45297 | 2 | 2 |
9,470 | 3.21549 | 1.76742 | 1.57918 | 4.3274 | 60.9 | -0.2498 | -0.0447 | 0.2051 | 850.1613 | 0.106358 | -415.850581 | -415.843014 | -415.842069 | -415.882429 | 27.781 | OC1(CNC1=N)C=O | N=C1NCC1(O)C=O | false | CCC1(C)CCC1C | N=C1CCN1 | 114.104 | 26.7432 | -1.50313 | 3 | 3 |
58,483 | 2.19527 | 1.29611 | 1.06972 | 3.9784 | 79.68 | -0.2903 | 0 | 0.2903 | 1,246.2472 | 0.168056 | -403.154595 | -403.144435 | -403.143491 | -403.189679 | 36.97 | CC(C)C1(C)OC1C#N | CC(C)C1(C)OC1C#N | true | CCC1CC1(C)C(C)C | C1CO1 | 125.171 | 33.729 | 1.32348 | 2 | 0 |
8,504 | 3.79042 | 2.08126 | 1.62327 | 1.4829 | 72.43 | -0.2189 | 0.0779 | 0.2968 | 852.3276 | 0.153913 | -343.882961 | -343.875606 | -343.874662 | -343.913925 | 29.043 | CC12NC3(C)C1NC23 | CC12NC3(C)C1NC23 | true | CC12CC3(C)C1CC23 | N1C2C3NC2C13 | 110.16 | 30.6574 | -0.539 | 2 | 2 |
101,945 | 2.04988 | 1.36304 | 0.88612 | 1.8559 | 82.48 | -0.2381 | 0.0807 | 0.3188 | 1,365.3221 | 0.192811 | -404.292438 | -404.282735 | -404.281791 | -404.327456 | 35.676 | CCC(C1CO1)N1CC1 | CCC(C1CO1)N1CC1 | true | CCC(C1CC1)C1CC1 | C1OC1CN1CC1 | 127.187 | 35.392 | 0.4794 | 2 | 0 |
59,616 | 2.94655 | 1.14169 | 1.0063 | 2.5371 | 76.55 | -0.2607 | 0.0263 | 0.2871 | 1,271.5545 | 0.171352 | -440.317193 | -440.308177 | -440.307233 | -440.351136 | 34.052 | CC(O)C1CCC(=N)O1 | CC(O)C1CCC(=N)O1 | true | CC1CCC(C(C)C)C1 | N=C1CCCO1 | 129.159 | 33.5145 | 0.52347 | 3 | 2 |
98,580 | 4.36974 | 0.98137 | 0.81356 | 4.1262 | 68.35 | -0.2636 | -0.0751 | 0.1885 | 1,353.7114 | 0.123804 | -475.043494 | -475.034798 | -475.033854 | -475.078165 | 30.08 | OCC(=O)C1=NCCO1 | O=C(CO)C1=NCCO1 | false | CCC(C)C1CCCC1 | C1=NCCO1 | 129.115 | 30.3468 | -1.0235 | 4 | 1 |
66,150 | 3.99552 | 0.73053 | 0.70452 | 1.0906 | 90.54 | -0.2292 | 0.0857 | 0.3148 | 1,739.5738 | 0.216745 | -368.371557 | -368.361652 | -368.360708 | -368.406999 | 37.416 | CC1(CCN2CC2)CC1 | CC1(CCN2CC2)CC1 | true | CC1(CCC2CC2)CC1 | C1CC1CCN1CC1 | 125.215 | 38.398 | 1.4922 | 1 | 0 |
131,839 | 3.24112 | 1.07445 | 0.86156 | 3.1783 | 67.02 | -0.2359 | 0.0101 | 0.246 | 1,293.4892 | 0.124604 | -471.187188 | -471.178419 | -471.177475 | -471.221769 | 31.012 | OCCN1N=NC=C1O | OCCn1nncc1O | false | CCCC1CCCC1C | c1c[nH]nn1 | 129.119 | 28.7726 | -1.024 | 5 | 2 |
52,943 | 4.55997 | 0.89456 | 0.85346 | 1.9127 | 85.62 | -0.2377 | 0.0471 | 0.2848 | 1,428.1095 | 0.159664 | -385.847558 | -385.839058 | -385.838114 | -385.8826 | 31.763 | CC#CC12CC(C1)OC2 | CC#CC12COC(C1)C2 | false | CCCC12CCC(C1)C2 | C1OC2CC1C2 | 122.167 | 34.857 | 1.1887 | 1 | 0 |
115,136 | 2.82807 | 1.34086 | 1.06043 | 3.9345 | 62.4 | -0.2397 | -0.1041 | 0.1356 | 1,127.2201 | 0.110484 | -494.904082 | -494.895485 | -494.89454 | -494.938167 | 29.882 | COC1OCC(=O)C1=O | COC1OCC(=O)C1=O | true | CCC1CCC(C)C1C | O=C1COCC1=O | 130.099 | 26.763 | -0.8727 | 4 | 0 |
44,089 | 3.83367 | 1.45855 | 1.20268 | 3.2123 | 68.65 | -0.2213 | -0.0403 | 0.1811 | 1,003.5055 | 0.124583 | -437.823763 | -437.8167 | -437.815756 | -437.855317 | 27.709 | O=C1CC23NCC2OC13 | O=C1CC23NCC2OC13 | true | CC1CC23CCC2CC13 | O=C1CC23NCC2OC13 | 125.127 | 29.0187 | -0.9314 | 3 | 1 |
86,427 | 2.27386 | 1.76073 | 1.17527 | 3.0086 | 74.07 | -0.2105 | 0.0576 | 0.2681 | 1,095.0655 | 0.171761 | -440.248065 | -440.239578 | -440.238634 | -440.281027 | 32.393 | CN1CC(O)C2OCC12 | CN1CC(O)C2OCC21 | false | CC1CC(C)C2CCC12 | C1CC2OCC2N1 | 129.159 | 32.1648 | -0.9399 | 3 | 1 |
91,197 | 3.0193 | 1.37573 | 1.06928 | 1.3632 | 83.18 | -0.2371 | 0.0245 | 0.2616 | 1,168.639 | 0.185115 | -387.095175 | -387.087218 | -387.086274 | -387.127386 | 32.219 | OC1CC2C=CCCC12 | OC1CC2C=CCCC12 | true | CC1CC2CCCCC12 | C1=CC2CCC2CC1 | 124.183 | 35.9778 | 1.3334 | 1 | 1 |
83,198 | 2.96631 | 1.42922 | 1.25546 | 4.1449 | 68.65 | -0.2223 | 0.0257 | 0.248 | 1,032.4919 | 0.13876 | -455.149279 | -455.141744 | -455.140799 | -455.18141 | 29.696 | OC1C2NCC(=O)NC12 | O=C1CNC2C(O)C2N1 | false | CC1CCC2C(C)C2C1 | O=C1CNC2CC2N1 | 128.131 | 29.7282 | -2.1825 | 3 | 3 |
38,196 | 2.71212 | 1.99589 | 1.44907 | 1.145 | 85.71 | -0.2215 | -0.0484 | 0.1731 | 935.8008 | 0.149924 | -364.765604 | -364.75877 | -364.757825 | -364.796279 | 28.607 | C1C2CC11C=CC3C1N23 | C1=CC23CC(C2)N2C1C23 | false | C1CC23CC(C2)C2C1C23 | C1=CC23CC(C2)N2C1C23 | 119.167 | 34.01 | 0.7714 | 1 | 0 |
50,530 | 2.25533 | 1.39593 | 0.95805 | 3.4213 | 80.48 | -0.2345 | -0.0131 | 0.2214 | 1,262.3252 | 0.170302 | -403.110436 | -403.101591 | -403.100647 | -403.144941 | 32.552 | O=CC1CCC1N1CC1 | O=CC1CCC1N1CC1 | true | CCC1CCC1C1CC1 | C1CC(N2CC2)C1 | 125.171 | 34.149 | 0.2795 | 2 | 0 |
126,043 | 3.71913 | 1.0541 | 1.0304 | 3.4835 | 78.43 | -0.2243 | 0.0234 | 0.2477 | 1,233.9379 | 0.150277 | -398.12529 | -398.117201 | -398.116256 | -398.158599 | 30.417 | CC1NC1C1=CNN=C1 | CC1NC1c1cn[nH]c1 | false | CC1CC1C1CCCC1 | c1n[nH]cc1C1CN1 | 123.159 | 33.9264 | 0.4425 | 2 | 2 |
126,470 | 5.01149 | 0.85578 | 0.7793 | 3.6946 | 81.25 | -0.2026 | 0.0233 | 0.226 | 1,526.3051 | 0.159063 | -419.211251 | -419.201741 | -419.200797 | -419.2463 | 33.952 | CCC1=NOC(NC)=C1 | CCc1cc(NC)on1 | false | CCC1CCC(CC)C1 | c1cnoc1 | 126.159 | 35.4277 | 1.2787 | 3 | 1 |
121,951 | 4.16554 | 0.60042 | 0.55211 | 2.7774 | 83 | -0.2586 | 0.0753 | 0.3339 | 2,033.8422 | 0.203706 | -425.405576 | -425.394611 | -425.393666 | -425.442727 | 39.175 | OCCCC(O)C1CC1 | OCCCC(O)C1CC1 | true | CCCCC(C)C1CC1 | C1CC1 | 130.187 | 35.0506 | 0.5298 | 2 | 2 |
65,462 | 2.59297 | 1.11931 | 0.97823 | 5.6419 | 75.03 | -0.2492 | -0.0215 | 0.2276 | 1,265.3188 | 0.145332 | -439.110407 | -439.100719 | -439.099775 | -439.145919 | 34.134 | CC1(CC1NC=O)C=O | CC1(C=O)CC1NC=O | false | CCCC1CC1(C)CC | C1CC1 | 127.143 | 31.7757 | -0.2901 | 2 | 1 |
112,756 | 2.43958 | 1.20851 | 0.93169 | 2.4107 | 78.76 | -0.2521 | 0.0726 | 0.3247 | 1,312.8968 | 0.181526 | -424.190935 | -424.181424 | -424.18048 | -424.225391 | 35.944 | OCC1CC(O)C11CC1 | OCC1CC(O)C12CC2 | false | CCC1CC(C)C12CC2 | C1CC2(C1)CC2 | 128.171 | 32.8666 | 0.1397 | 2 | 2 |
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