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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
97,946 | 5.79557 | 0.56122 | 0.53282 | 2.9871 | 81.68 | -0.242 | 0.0337 | 0.2757 | 2,054.491 | 0.157871 | -422.968192 | -422.958217 | -422.957272 | -423.005856 | 34.097 | OCC#CCC1CCO1 | OCC#CCC1CCO1 | true | CCCCCC1CCC1 | C1COC1 | 126.155 | 33.8358 | 0.1611 | 2 | 1 |
117,515 | 2.32367 | 1.0672 | 0.81216 | 3.0092 | 74 | -0.2432 | -0.0061 | 0.237 | 1,444.0595 | 0.146557 | -435.302051 | -435.291728 | -435.290783 | -435.338382 | 35.961 | CCNC(C#N)C(N)=O | CCNC(C#N)C(N)=O | true | CCCC(CC)C(C)C | 127.147 | 32.2721 | -1.02662 | 3 | 2 | |
109,981 | 1.98979 | 1.45063 | 1.09476 | 4.3028 | 75.74 | -0.2361 | 0.0048 | 0.2409 | 1,205.7734 | 0.158407 | -419.189606 | -419.179986 | -419.179041 | -419.224523 | 34.369 | CNC1C(C)OC1C#N | CNC1C(C)OC1C#N | true | CCC1CC(C)C1CC | C1COC1 | 126.159 | 32.7957 | -0.11472 | 3 | 1 |
110,173 | 2.53405 | 1.25273 | 0.91465 | 3.5766 | 63.81 | -0.2784 | -0.0281 | 0.2503 | 1,222.6954 | 0.099317 | -473.831638 | -473.823029 | -473.822085 | -473.865865 | 29.358 | COC1C(OC1=O)C#N | COC1C(=O)OC1C#N | false | CCC1CC(C)C1CC | O=C1CCO1 | 127.099 | 26.29 | -0.54962 | 4 | 0 |
23,399 | 3.03411 | 1.5013 | 1.44245 | 1.0632 | 76.12 | -0.2232 | -0.0117 | 0.2115 | 968.5375 | 0.125464 | -400.686592 | -400.67961 | -400.678665 | -400.7177 | 28.599 | ON=C1C2C=CC1C=C2 | ON=C1C2C=CC1C=C2 | true | CCC1C2CCC1CC2 | N=C1C2C=CC1C=C2 | 121.139 | 34.4815 | 1.1886 | 2 | 1 |
19,936 | 3.57567 | 2.32715 | 1.90345 | 1.759 | 69.7 | -0.2534 | 0.0848 | 0.3382 | 773.5111 | 0.156552 | -347.788802 | -347.782576 | -347.781632 | -347.818925 | 25.507 | C1CC2C3OC3CC12 | C1CC2C1CC1OC12 | false | C1CC2C1CC1CC12 | C1CC2C1CC1OC12 | 110.156 | 29.492 | 1.1837 | 1 | 0 |
9,709 | 3.49875 | 1.77348 | 1.62943 | 4.0326 | 61.78 | -0.2783 | -0.0088 | 0.2695 | 832.6168 | 0.107832 | -378.74694 | -378.739637 | -378.738693 | -378.778868 | 26.164 | CC1(COC=N1)C#N | CC1(C#N)COC=N1 | false | CCC1(C)CCCC1 | C1=NCCO1 | 110.116 | 28.462 | 0.32718 | 3 | 0 |
59,995 | 2.3903 | 1.11589 | 0.85546 | 2.2217 | 85.95 | -0.2361 | 0.0718 | 0.308 | 1,471.1885 | 0.215356 | -405.525049 | -405.514236 | -405.513292 | -405.561481 | 39.619 | CC(C)OC(C)C1CN1 | CC(C)OC(C)C1CN1 | true | CC(C)CC(C)C1CC1 | C1CN1 | 129.203 | 37.4737 | 0.7717 | 2 | 1 |
30,357 | 3.05648 | 1.58098 | 1.08382 | 2.4405 | 71.22 | -0.1932 | 0.019 | 0.2122 | 1,055.6962 | 0.126973 | -437.890786 | -437.883526 | -437.882582 | -437.922468 | 28.458 | OC1CNC2=COC=C12 | OC1CNc2cocc21 | false | CC1CCC2CCCC12 | c1occ2c1CCN2 | 125.127 | 32.1575 | 0.7385 | 3 | 2 |
54,485 | 3.29454 | 1.45045 | 1.19646 | 3.26 | 68.74 | -0.2492 | -0.009 | 0.2402 | 1,025.5253 | 0.12623 | -434.082478 | -434.074895 | -434.07395 | -434.114667 | 29.201 | NC(=O)C12CN1C=NC2 | NC(=O)C12CN=CN1C2 | false | CC(C)C12CCCC1C2 | C1=NCC2CN12 | 125.131 | 31.9904 | -1.432 | 3 | 1 |
113,652 | 3.56783 | 0.88437 | 0.82187 | 1.7628 | 67.86 | -0.2541 | -0.1032 | 0.151 | 1,392.5086 | 0.122424 | -474.997913 | -474.988679 | -474.987735 | -475.033199 | 32.001 | OCC1NC1C(=O)C=O | O=CC(=O)C1NC1CO | false | CCC(C)C1CC1CC | C1CN1 | 129.115 | 28.8685 | -1.9129 | 4 | 2 |
112,793 | 2.06692 | 1.25955 | 0.86107 | 2.5817 | 83.64 | -0.2115 | -0.0294 | 0.1821 | 1,419.5699 | 0.191897 | -404.331535 | -404.321226 | -404.320281 | -404.367537 | 36.714 | CCC1CN(C)C1C=O | CCC1CN(C)C1C=O | true | CCC1CC(C)C1CC | C1CNC1 | 127.187 | 36.263 | 0.5255 | 2 | 0 |
105,151 | 2.53072 | 1.22455 | 0.95889 | 1.7558 | 75.9 | -0.2603 | -0.0047 | 0.2556 | 1,221.8125 | 0.108275 | -420.520913 | -420.511517 | -420.510573 | -420.555316 | 34.153 | OCC1(OC1C#C)C#C | C#CC1OC1(C#C)CO | false | CCC1CC1(CC)CC | C1CO1 | 122.123 | 32.3558 | -0.6173 | 2 | 1 |
9,527 | 2.86786 | 1.82726 | 1.53646 | 1.2683 | 64.97 | -0.2671 | 0.0176 | 0.2847 | 913.5902 | 0.141004 | -400.998321 | -400.989814 | -400.98887 | -401.031225 | 30.831 | CCC1(O)COC1=N | CCC1(O)COC1=N | true | CCC1(C)CCC1C | N=C1CCO1 | 115.132 | 28.9195 | 0.13497 | 3 | 2 |
54,303 | 2.49901 | 1.4177 | 1.0358 | 1.3946 | 78.96 | -0.2398 | -0.015 | 0.2247 | 1,196.6752 | 0.169924 | -403.127701 | -403.118468 | -403.117524 | -403.162295 | 34.447 | CC(=O)C1(CC1)C1CN1 | CC(=O)C1(C2CN2)CC1 | false | CC(C)C1(C2CC2)CC1 | C1CC1C1CN1 | 125.171 | 34.1387 | 0.3274 | 2 | 1 |
104,575 | 2.30334 | 1.25415 | 1.00297 | 3.5041 | 78.9 | -0.247 | -0.0212 | 0.2258 | 1,297.8267 | 0.180103 | -424.234974 | -424.224925 | -424.223981 | -424.270517 | 36.865 | CC(=O)CC1(CO)CC1 | CC(=O)CC1(CO)CC1 | true | CCC1(CC(C)C)CC1 | C1CC1 | 128.171 | 34.0508 | 0.738 | 2 | 1 |
129,196 | 3.6544 | 1.22109 | 0.91526 | 1.7611 | 85.05 | -0.217 | -0.0714 | 0.1456 | 1,187.1301 | 0.102269 | -395.70855 | -395.701012 | -395.700068 | -395.740603 | 28.891 | N=C1NN=CC(=C1)C#C | C#Cc1cn[nH]c(=N)c1 | false | CCC1CCCC(C)C1 | N=c1cccn[nH]1 | 119.127 | 32.3774 | -0.12953 | 2 | 2 |
45,512 | 4.4275 | 1.27495 | 1.03174 | 2.7388 | 73.22 | -0.2252 | 0.0008 | 0.226 | 1,100.0288 | 0.126705 | -437.928175 | -437.921194 | -437.92025 | -437.959646 | 27.447 | O=C1CC2OCC=C2N1 | O=C1CC2OCC=C2N1 | true | CC1CC2CCCC2C1 | O=C1CC2OCC=C2N1 | 125.127 | 30.5827 | -0.211 | 2 | 1 |
61,188 | 3.6041 | 0.83858 | 0.77193 | 4.0314 | 78.29 | -0.2811 | 0.0143 | 0.2954 | 1,472.9326 | 0.144669 | -401.929125 | -401.918868 | -401.917924 | -401.964557 | 36.72 | CC(CC#N)C(O)C#C | C#CC(O)C(C)CC#N | false | CCCC(C)C(C)CC | 123.155 | 34.2338 | 0.53028 | 2 | 1 | |
131,909 | 4.33076 | 1.1786 | 0.93185 | 5.6775 | 68.08 | -0.2728 | -0.0974 | 0.1754 | 1,168.818 | 0.088532 | -489.827704 | -489.820082 | -489.819138 | -489.860703 | 26.614 | CC1=CN=C(O1)N(=O)=O | Cc1cnc([N+](=O)[O-])o1 | false | CC1CCC(C(C)C)C1 | c1cocn1 | 128.087 | 27.8944 | 0.89122 | 4 | 0 |
125,716 | 3.11697 | 1.47974 | 1.00991 | 6.2461 | 74.77 | -0.2305 | -0.0658 | 0.1647 | 1,116.3409 | 0.11241 | -450.121996 | -450.11366 | -450.112716 | -450.155026 | 31.074 | CC1=NOC(=N)N=C1N | Cc1noc(=N)nc1N | false | CC1CCC(C)C(C)C1 | N=c1nccno1 | 126.119 | 29.3021 | -0.56031 | 5 | 2 |
102,582 | 2.16733 | 1.33517 | 0.96402 | 3.5945 | 75.57 | -0.2508 | 0.0671 | 0.318 | 1,305.7672 | 0.179492 | -461.321453 | -461.310913 | -461.309969 | -461.357748 | 37.216 | COC(CO)C1OC1C | COC(CO)C1OC1C | true | CCC(CC)C1CC1C | C1CO1 | 132.159 | 32.2178 | -0.219 | 3 | 1 |
88,155 | 2.32522 | 1.44369 | 1.1152 | 1.2895 | 78.46 | -0.2455 | 0.0614 | 0.3069 | 1,188.9166 | 0.182356 | -424.211925 | -424.202712 | -424.201767 | -424.24651 | 34.684 | CC1CC11COCC1O | CC1CC12COCC2O | false | CC1CCCC12CC2C | C1CC2(CC2)CO1 | 128.171 | 33.0398 | 0.4037 | 2 | 1 |
9,522 | 3.04916 | 1.57013 | 1.4517 | 2.4268 | 71.79 | -0.2383 | -0.0208 | 0.2175 | 993.8249 | 0.163927 | -365.065602 | -365.056705 | -365.055761 | -365.098989 | 32.538 | CCC1(C)NCC1=O | CCC1(C)NCC1=O | true | CCC1(C)CCC1C | O=C1CNC1 | 113.16 | 31.7057 | 0.3274 | 2 | 1 |
80,596 | 3.75994 | 1.11438 | 1.00965 | 6.175 | 68.28 | -0.2425 | 0.0247 | 0.2672 | 1,186.3783 | 0.137983 | -455.12861 | -455.120686 | -455.119742 | -455.16143 | 30.136 | NC1C2[NH2+]C(C12)C([O-])=O | NC1C2[NH2+]C(C(=O)[O-])C12 | false | CC(C)C1CC2C(C)C12 | C1[NH2+]C2CC12 | 128.131 | 25.9738 | -3.9924 | 3 | 2 |
29,047 | 2.82643 | 1.64818 | 1.04109 | 3.4493 | 83.96 | -0.2253 | -0.0649 | 0.1603 | 1,069.6611 | 0.115395 | -416.861144 | -416.853821 | -416.852876 | -416.892928 | 28.27 | NC1=CC=NC=CC1=O | Nc1ccnccc1=O | false | CC1CCCCCC1C | O=c1cccncc1 | 122.127 | 34.9194 | 0.024 | 3 | 1 |
93,518 | 2.8069 | 1.33828 | 1.03877 | 3.7965 | 75.96 | -0.2343 | 0.0312 | 0.2655 | 1,200.0607 | 0.171463 | -440.331393 | -440.322428 | -440.321484 | -440.364868 | 34.098 | CC1NC(=O)COC1C | CC1NC(=O)COC1C | true | CC1CCC(C)C(C)C1 | O=C1COCCN1 | 129.159 | 33.0187 | -0.0902 | 2 | 1 |
51,970 | 2.71627 | 0.77496 | 0.62425 | 3.0113 | 76.08 | -0.2534 | -0.0309 | 0.2225 | 1,701.6408 | 0.130993 | -421.819155 | -421.808965 | -421.808021 | -421.856507 | 34.674 | O=CCCC(=O)CC#C | C#CCC(=O)CCC=O | false | CCCCC(C)CCC | 124.139 | 33.755 | 0.5579 | 2 | 0 | |
9,853 | 3.23207 | 1.37989 | 1.32076 | 1.5532 | 71.28 | -0.2535 | 0.0822 | 0.3357 | 1,074.8277 | 0.173739 | -386.115305 | -386.105642 | -386.104698 | -386.149823 | 34.472 | COC(C)C1(C)CO1 | COC(C)C1(C)CO1 | true | CCC(C)C1(C)CC1 | C1CO1 | 116.16 | 30.828 | 0.8102 | 2 | 0 |
20,737 | 3.40524 | 1.86663 | 1.2148 | 2.4784 | 66.23 | -0.2463 | -0.0421 | 0.2042 | 929.5453 | 0.108411 | -378.76463 | -378.757361 | -378.756417 | -378.796402 | 25.92 | CC1=NNC=C1C=O | Cc1n[nH]cc1C=O | false | CCC1CCCC1C | c1cn[nH]c1 | 110.116 | 28.7122 | 0.53062 | 2 | 1 |
89,997 | 3.93039 | 1.08075 | 1.00543 | 1.7338 | 85.05 | -0.2358 | 0.0137 | 0.2496 | 1,288.3221 | 0.183179 | -387.091596 | -387.083067 | -387.082123 | -387.125243 | 32.78 | CC1CC2(CCO2)C=C1 | CC1C=CC2(CCO2)C1 | false | CC1CCC2(CCC2)C1 | C1=CC2(CC1)CCO2 | 124.183 | 36.221 | 1.7415 | 1 | 0 |
118,546 | 1.67788 | 1.24165 | 0.8294 | 3.0163 | 76.86 | -0.2581 | 0.0054 | 0.2635 | 1,469.5394 | 0.179305 | -461.37743 | -461.366532 | -461.365588 | -461.41493 | 37.145 | CCC(COC)OC=O | CCC(COC)OC=O | true | CCCC(CC)CCC | 132.159 | 33.104 | 0.5844 | 3 | 0 | |
34,938 | 4.83137 | 0.99389 | 0.91812 | 4.2875 | 75.49 | -0.2509 | 0.0079 | 0.2588 | 1,247.6197 | 0.125208 | -396.85589 | -396.848342 | -396.847398 | -396.888048 | 28.827 | N#CC1C2N1CC21CN1 | N#CC1C2N1CC21CN1 | true | CCC1C2CC3(CC3)C12 | C1C2N1CC21CN1 | 121.143 | 30.6287 | -1.08162 | 3 | 1 |
50,490 | 3.89845 | 0.96083 | 0.89502 | 2.9115 | 73.57 | -0.2473 | -0.0468 | 0.2005 | 1,292.4519 | 0.137394 | -418.032679 | -418.024336 | -418.023392 | -418.066456 | 30.134 | O=CC1CC(CN1)C#N | N#CC1CNC(C=O)C1 | false | CCC1CCC(CC)C1 | C1CCNC1 | 124.143 | 31.5747 | -0.31302 | 3 | 1 |
106,192 | 3.18953 | 1.47317 | 1.43806 | 1.5736 | 80.96 | -0.2193 | 0.0793 | 0.2985 | 1,035.2995 | 0.172641 | -365.966405 | -365.958946 | -365.958002 | -365.998338 | 30.14 | CCC12C3CC4C(C13)N24 | CCC12C3CC4C(C31)N42 | false | CCC12C3CC4C(C41)C32 | C1C2C3C2N2C1C32 | 121.183 | 34.034 | 0.8513 | 1 | 0 |
121,258 | 3.96527 | 0.9166 | 0.82586 | 2.0172 | 79.07 | -0.2533 | 0.0892 | 0.3425 | 1,475.3367 | 0.182379 | -424.216736 | -424.207844 | -424.2069 | -424.250913 | 33.094 | CCCC1OCC2OC12 | CCCC1OCC2OC12 | true | CCCC1CCC2CC12 | C1OCC2OC12 | 128.171 | 33.309 | 0.9527 | 2 | 0 |
8,500 | 3.89642 | 2.02152 | 1.59598 | 1.7982 | 72.17 | -0.2277 | 0.0856 | 0.3132 | 863.0188 | 0.152508 | -347.724848 | -347.71746 | -347.716516 | -347.755818 | 29.179 | CC12CC3(C)C1OC23 | CC12CC3(C)C1OC23 | true | CC12CC3(C)C1CC23 | C1C2C3OC2C13 | 110.156 | 29.492 | 1.1837 | 1 | 0 |
63,536 | 2.99751 | 1.3265 | 1.18648 | 0.9784 | 79.31 | -0.2357 | 0.0764 | 0.312 | 1,140.5588 | 0.169329 | -403.086463 | -403.077692 | -403.076748 | -403.119486 | 33.977 | CC1(C)NC11CC2OC12 | CC1(C)NC12CC1OC12 | false | CC1(C)CC12CC1CC12 | C1NC12CC1OC12 | 125.171 | 33.2237 | 0.2781 | 2 | 1 |
15,073 | 2.1998 | 1.99872 | 1.12478 | 2.7918 | 68.56 | -0.2457 | -0.0255 | 0.2202 | 1,065.1442 | 0.151127 | -384.918503 | -384.909467 | -384.908523 | -384.952936 | 31.384 | COC(C=O)C1CC1 | COC(C=O)C1CC1 | true | CCC(CC)C1CC1 | C1CC1 | 114.144 | 29.585 | 0.6103 | 2 | 0 |
74,795 | 2.69861 | 1.68822 | 1.52384 | 2.0038 | 75.13 | -0.2502 | -0.001 | 0.2492 | 976.4288 | 0.161808 | -423.030992 | -423.023665 | -423.02272 | -423.062427 | 29.603 | CC1=CC2CC1OCO2 | CC1=CC2CC1OCO2 | true | CC1CC2CCCC1C2 | C1=CC2CC1OCO2 | 126.155 | 32.987 | 1.0779 | 2 | 0 |
107,984 | 2.80393 | 1.39725 | 1.3394 | 3.1331 | 68.02 | -0.2361 | 0.0638 | 0.2999 | 1,033.8627 | 0.13427 | -458.860716 | -458.852549 | -458.851605 | -458.893403 | 31.361 | OCC12OC3C1CC23O | OCC12OC3C1CC32O | false | CCC12CC3C1CC32C | C1C2C3OC2C13 | 128.127 | 27.7466 | -1.1191 | 3 | 2 |
115,409 | 4.85298 | 0.82683 | 0.75379 | 3.3646 | 80.28 | -0.2728 | 0.0317 | 0.3045 | 1,526.7652 | 0.171795 | -403.179271 | -403.170113 | -403.169169 | -403.21431 | 33.28 | CCC1CC(CO1)C#N | CCC1CC(C#N)CO1 | false | CCC1CCC(CC)C1 | C1CCOC1 | 125.171 | 33.751 | 1.32508 | 2 | 0 |
69,849 | 2.24879 | 2.0996 | 1.53016 | 1.9351 | 77.82 | -0.2254 | 0.0688 | 0.2942 | 962.7589 | 0.171832 | -403.096145 | -403.088398 | -403.087454 | -403.127574 | 32.385 | CC12CN1C1CC2(O)C1 | CC12CN1C1CC2(O)C1 | true | CC12CC(C1)C1CC12C | C1C2CC1N1CC21 | 125.171 | 33.0828 | -0.0322 | 2 | 1 |
107,339 | 3.34609 | 1.28266 | 1.07521 | 2.2622 | 79.13 | -0.2297 | 0.0191 | 0.2488 | 1,180.0491 | 0.172294 | -403.152176 | -403.143781 | -403.142837 | -403.185152 | 32.162 | CCC12CC1N=COC2 | CCC12COC=NC1C2 | false | CCC12CCCCC1C2 | C1=NC2CC2CO1 | 125.171 | 35.573 | 1.2136 | 2 | 0 |
67,347 | 2.91695 | 1.94277 | 1.34508 | 1.1159 | 69.24 | -0.252 | 0.0064 | 0.2583 | 926.6685 | 0.124625 | -437.833201 | -437.826224 | -437.82528 | -437.864329 | 27.913 | CC12C3OC1C3OC2=N | CC12C(=N)OC3C1OC32 | false | CC1CC2C3CC2C13C | N=C1OC2C3OC2C13 | 125.127 | 29.3677 | 0.14977 | 3 | 1 |
6,133 | 2.69364 | 1.81931 | 1.55698 | 1.8862 | 70.91 | -0.247 | 0.0735 | 0.3205 | 946.5535 | 0.174935 | -386.133892 | -386.124808 | -386.123863 | -386.166487 | 34.983 | CC1C(O)CC1(C)O | CC1C(O)CC1(C)O | true | CC1CC(C)(C)C1C | C1CCC1 | 116.16 | 30.4116 | 0.1381 | 2 | 2 |
31,132 | 1.97321 | 1.65922 | 0.96684 | 1.3747 | 83.04 | -0.1705 | 0.0592 | 0.2298 | 1,251.5981 | 0.171871 | -399.360185 | -399.350074 | -399.34913 | -399.395179 | 37.214 | CCC1=C(N)NC=C1N | CCc1c(N)c[nH]c1N | false | CCC1C(C)CCC1C | c1cc[nH]c1 | 125.175 | 38.9955 | 0.7415 | 2 | 3 |
120,236 | 3.05369 | 1.02277 | 0.85449 | 4.2976 | 77.46 | -0.2186 | -0.0202 | 0.1984 | 1,401.6134 | 0.158951 | -419.161332 | -419.152367 | -419.151423 | -419.195779 | 32.866 | CCNC1C2NC2C1=O | CCNC1C(=O)C2NC12 | false | CCCC1C(C)C2CC12 | O=C1CC2NC12 | 126.159 | 33.1834 | -1.1124 | 3 | 2 |
11,349 | 4.67256 | 1.34188 | 1.05621 | 5.874 | 64.8 | -0.2376 | -0.0198 | 0.2177 | 1,052.4325 | 0.118894 | -399.839836 | -399.831742 | -399.830798 | -399.873904 | 28.032 | OCC1=CC(=O)NC1 | O=C1C=C(CO)CN1 | false | CCC1CCC(C)C1 | O=C1C=CCN1 | 113.116 | 28.1785 | -0.9651 | 2 | 2 |
58,304 | 2.75172 | 0.97446 | 0.86327 | 2.1604 | 82.56 | -0.244 | 0.079 | 0.323 | 1,483.2065 | 0.202986 | -425.408096 | -425.39751 | -425.396565 | -425.444268 | 39.27 | CC(O)C(C)OC1CC1 | CC(O)C(C)OC1CC1 | true | CC(C)C(C)CC1CC1 | C1CC1 | 130.187 | 35.2498 | 0.9347 | 2 | 1 |
18,464 | 3.32704 | 1.64634 | 1.36239 | 2.8051 | 64.93 | -0.2455 | -0.0173 | 0.2282 | 931.973 | 0.130356 | -383.72027 | -383.712816 | -383.711871 | -383.752394 | 27.899 | OCC1C2CC(=O)C12 | O=C1CC2C(CO)C12 | false | CCC1C2CC(C)C12 | O=C1CC2CC12 | 112.128 | 27.1798 | -0.1863 | 2 | 1 |
128,222 | 5.15184 | 1.04922 | 0.88103 | 2.276 | 79.31 | -0.1995 | -0.0531 | 0.1464 | 1,281.3534 | 0.125973 | -430.265797 | -430.257466 | -430.256522 | -430.298819 | 30.987 | CNC1=CN=C(N)N=N1 | CNc1cnc(N)nn1 | false | CCC1CCC(C)CC1 | c1cnncn1 | 125.135 | 33.7861 | -0.5045 | 5 | 2 |
82,842 | 2.89033 | 1.62347 | 1.60344 | 0.0665 | 87.38 | -0.267 | 0.0806 | 0.3476 | 1,011.1339 | 0.210432 | -351.17658 | -351.169469 | -351.168525 | -351.207525 | 30.895 | CC1C2CC3CC1C2C3 | CC1C2CC3CC1C2C3 | true | CC1C2CC3CC1C2C3 | C1C2CC3CC1C3C2 | 122.211 | 36.975 | 2.2984 | 0 | 0 |
12,747 | 3.32344 | 1.8214 | 1.51619 | 4.5555 | 65.21 | -0.2586 | -0.0018 | 0.2568 | 871.4814 | 0.118196 | -362.630383 | -362.623018 | -362.622073 | -362.661955 | 27.263 | CC12CC1OC2C#N | CC12CC1OC2C#N | true | CCC1CC2CC12C | C1OC2CC12 | 109.128 | 26.998 | 0.68738 | 2 | 0 |
124,059 | 3.90842 | 1.63539 | 1.16136 | 2.4791 | 65.18 | -0.232 | -0.0344 | 0.1976 | 947.8144 | 0.092053 | -452.738322 | -452.731988 | -452.731044 | -452.769646 | 23.618 | C1OC=NC2=C1ON=C2 | C1=Nc2cnoc2CO1 | false | C1CCC2CCCC2C1 | C1=Nc2cnoc2CO1 | 124.099 | 29.444 | 0.8646 | 4 | 0 |
23,042 | 2.40795 | 1.21938 | 1.14474 | 2.519 | 72.7 | -0.2268 | -0.0154 | 0.2114 | 1,183.6547 | 0.144436 | -476.158437 | -476.1487 | -476.147755 | -476.193116 | 35.932 | CC(=NO)C1C(O)C1O | CC(=NO)C1C(O)C1O | true | CCC(C)C1C(C)C1C | C1CC1 | 131.131 | 30.3991 | -0.8119 | 4 | 3 |
12,646 | 3.17692 | 1.69838 | 1.26359 | 0.2401 | 83.76 | -0.2244 | 0.0345 | 0.2588 | 1,066.6321 | 0.200236 | -313.099755 | -313.090861 | -313.089917 | -313.132535 | 34.091 | CC1CC=C(C)C1C | CC1=CCC(C)C1C | false | CC1CCC(C)C1C | C1=CCCC1 | 110.2 | 36.702 | 2.6086 | 0 | 0 |
117,190 | 3.16281 | 0.91736 | 0.76886 | 1.1314 | 72.3 | -0.2482 | -0.025 | 0.2232 | 1,496.1424 | 0.155538 | -460.155746 | -460.145512 | -460.144568 | -460.19186 | 35.958 | CC1(CO1)C(=O)CCO | CC1(C(=O)CCO)CO1 | false | CCCC(C)C1(C)CC1 | C1CO1 | 130.143 | 31.0668 | -0.2732 | 3 | 1 |
16,945 | 3.7492 | 1.9782 | 1.8357 | 1.798 | 72.03 | -0.2298 | 0.0173 | 0.2471 | 822.1763 | 0.156129 | -347.809939 | -347.803312 | -347.802368 | -347.840377 | 26.759 | CC1=CC2CC1CO2 | CC1=CC2CC1CO2 | true | CC1CC2CCC1C2 | C1=CC2CC1CO2 | 110.156 | 31.604 | 1.3514 | 1 | 0 |
127,171 | 4.32984 | 1.13797 | 0.90626 | 2.0527 | 71.76 | -0.2349 | -0.0257 | 0.2092 | 1,206.7345 | 0.114133 | -450.128122 | -450.12009 | -450.119146 | -450.16139 | 28.345 | CN(C=N)C1=NOC=N1 | CN(C=N)c1ncon1 | false | CCC(C)C1CCCC1 | c1ncon1 | 126.119 | 31.4847 | 0.11287 | 4 | 1 |
123,522 | 4.05683 | 1.78951 | 1.24176 | 1.8027 | 78.72 | -0.2238 | -0.0519 | 0.172 | 920.1092 | 0.106068 | -395.788789 | -395.783041 | -395.782097 | -395.818779 | 23.384 | C1=NN2C=CC=NC2=C1 | c1cnc2ccnn2c1 | false | C1CCC2CCCC2C1 | c1cnc2ccnn2c1 | 119.127 | 32.987 | 0.7293 | 3 | 0 |
96,530 | 2.31519 | 1.46612 | 0.98852 | 3.2699 | 78.26 | -0.2593 | -0.0245 | 0.2347 | 1,231.6294 | 0.183912 | -424.266935 | -424.258328 | -424.257384 | -424.300514 | 33.541 | OC1CCCCCC1=O | O=C1CCCCCC1O | false | CC1CCCCCC1C | O=C1CCCCCC1 | 128.171 | 34.0988 | 0.8805 | 2 | 1 |
47,215 | 2.07668 | 1.78436 | 1.31633 | 4.1598 | 72.42 | -0.2288 | -0.0328 | 0.1961 | 1,007.358 | 0.112572 | -416.788099 | -416.779769 | -416.778825 | -416.821595 | 30.297 | O=C1CNC=NC1C#C | C#CC1N=CNCC1=O | false | CCC1CCCCC1C | O=C1CN=CNC1 | 122.127 | 34.1227 | -0.8112 | 3 | 1 |
89,478 | 2.64097 | 1.67162 | 1.32308 | 1.1598 | 69.76 | -0.2451 | 0.0723 | 0.3174 | 1,022.9823 | 0.160089 | -460.174312 | -460.166383 | -460.165439 | -460.206348 | 31.465 | CC12COC(O1)C(O)C2 | CC12COC(O1)C(O)C2 | true | CC1CC2(C)CCC1C2 | C1CC2OCC1O2 | 130.143 | 29.8538 | -0.1174 | 3 | 1 |
17,522 | 4.50774 | 1.78716 | 1.64353 | 0.8116 | 70.85 | -0.2322 | 0.086 | 0.3182 | 855.8078 | 0.154249 | -347.741619 | -347.734597 | -347.733653 | -347.772694 | 27.672 | COC12CC3C(C1)C23 | COC12CC3C(C1)C32 | false | CCC12CC3C(C1)C32 | C1C2CC3C1C23 | 110.156 | 29.444 | 1.0412 | 1 | 0 |
17,116 | 4.65217 | 1.55212 | 1.46976 | 2.7941 | 67.06 | -0.2432 | 0.0825 | 0.3257 | 912.6061 | 0.155925 | -384.912006 | -384.905187 | -384.904243 | -384.943033 | 27.191 | OCC1OC2CC1C2 | OCC1OC2CC1C2 | true | CCC1CC2CC1C2 | C1OC2CC1C2 | 114.144 | 28.4708 | 0.1561 | 2 | 1 |
59,496 | 2.27092 | 1.18294 | 1.06695 | 1.4153 | 80.97 | -0.2302 | 0.0407 | 0.2709 | 1,272.873 | 0.167998 | -403.073742 | -403.063647 | -403.062703 | -403.108739 | 37.386 | CC(O)C1CN1CC#C | C#CCN1CC1C(C)O | false | CCCC1CC1C(C)C | C1CN1 | 125.171 | 35.8748 | -0.3154 | 2 | 1 |
5,583 | 3.30644 | 1.91388 | 1.29251 | 1.626 | 63.54 | -0.1943 | 0.0442 | 0.2386 | 922.1396 | 0.120831 | -396.002866 | -395.995276 | -395.994332 | -396.034879 | 27.934 | CNC1=C(O)NC=N1 | CNc1nc[nH]c1O | false | CCC1CCCC1C | c1c[nH]cn1 | 113.12 | 29.7992 | 0.157 | 3 | 3 |
108,340 | 2.63984 | 1.62447 | 1.29816 | 0.7909 | 77.36 | -0.2281 | 0.0561 | 0.2842 | 1,066.4029 | 0.171089 | -403.072153 | -403.06409 | -403.063146 | -403.104665 | 31.746 | CCC12OCC1N1CC21 | CCC12OCC1N1CC12 | false | CCC12CCC1C1CC12 | C1OC2C1N1CC21 | 125.171 | 33.256 | 0.2318 | 2 | 0 |
8,730 | 3.50241 | 1.42295 | 1.19601 | 0.8835 | 64.5 | -0.2535 | -0.1027 | 0.1508 | 1,005.5563 | 0.103008 | -382.521074 | -382.512243 | -382.511299 | -382.55504 | 30.308 | CC(C#C)C(=O)C=O | C#CC(C)C(=O)C=O | false | CCC(C)C(C)CC | 110.112 | 29.068 | 0.0237 | 2 | 0 | |
5,205 | 8.54009 | 1.00215 | 0.90195 | 1.8027 | 83.88 | -0.1908 | 0.0092 | 0.2 | 1,258.1149 | 0.119888 | -325.548693 | -325.540835 | -325.539891 | -325.583067 | 27.834 | CC#CC1=CC=CN1 | CC#Cc1ccc[nH]1 | false | CCCC1CCCC1 | c1cc[nH]c1 | 105.14 | 33.3447 | 1.3861 | 0 | 1 |
77,117 | 3.05558 | 1.13839 | 0.92134 | 4.2698 | 82.18 | -0.2389 | 0.0254 | 0.2643 | 1,307.8054 | 0.170307 | -403.148681 | -403.139597 | -403.138653 | -403.182962 | 33.583 | CC1N(CC11CC1)C=O | CC1N(C=O)CC12CC2 | false | CCC1CC2(CC2)C1C | C1CC12CNC2 | 125.171 | 33.899 | 0.6271 | 1 | 0 |
33,146 | 3.00532 | 1.2636 | 0.94747 | 3.1319 | 75.12 | -0.1755 | 0.0526 | 0.228 | 1,222.5755 | 0.148827 | -439.115883 | -439.107197 | -439.106253 | -439.14925 | 33.215 | OCCC1=CNC=C1O | OCCc1c[nH]cc1O | false | CCCC1CCCC1C | c1cc[nH]c1 | 127.143 | 33.2473 | 0.2551 | 2 | 3 |
88,062 | 2.29119 | 1.37511 | 1.03521 | 2.9394 | 73.28 | -0.2411 | -0.03 | 0.2111 | 1,203.4979 | 0.145341 | -439.048041 | -439.038946 | -439.038002 | -439.082744 | 32.594 | CC1OC11CNC1C=O | CC1OC12CNC2C=O | false | CCC1CCC12CC2C | C1NCC12CO2 | 127.143 | 31.1327 | -0.6854 | 3 | 1 |
33,664 | 3.14202 | 1.43086 | 1.37569 | 2.016 | 82.94 | -0.2259 | 0.025 | 0.251 | 1,027.3576 | 0.149239 | -364.746384 | -364.739089 | -364.738145 | -364.777822 | 29.756 | C#CC12C3CCC1CN23 | C#CC12C3CCC1N2C3 | false | CCC12C3CCC1C2C3 | C1CC2C3C1CN23 | 119.167 | 34.782 | 0.4662 | 1 | 0 |
101,267 | 2.38991 | 1.16447 | 1.00648 | 3.2287 | 76.88 | -0.265 | 0.0042 | 0.2692 | 1,267.5333 | 0.158277 | -419.186009 | -419.17649 | -419.175546 | -419.220598 | 34.75 | CC(CO)N1CC1C#N | CC(CO)N1CC1C#N | true | CCC(C)C1CC1CC | C1CN1 | 126.159 | 32.6548 | -0.42502 | 3 | 1 |
9,775 | 3.21127 | 1.74934 | 1.55705 | 0.5004 | 70.53 | -0.2556 | 0.0858 | 0.3415 | 948.2129 | 0.176803 | -386.153576 | -386.145008 | -386.144064 | -386.186784 | 31.82 | COC1(C)CCCO1 | COC1(C)CCCO1 | true | CCC1(C)CCCC1 | C1CCOC1 | 116.16 | 30.6 | 1.1594 | 2 | 0 |
119,486 | 3.70012 | 1.01315 | 0.9229 | 1.4559 | 85.64 | -0.2151 | 0.0769 | 0.292 | 1,390.5093 | 0.193948 | -367.131486 | -367.122656 | -367.121711 | -367.165252 | 34.43 | CCCC12CN1C1CC21 | CCCC12CN1C1CC12 | false | CCCC12CC1C1CC12 | C1C2C1N1CC21 | 123.199 | 36.24 | 1.243 | 1 | 0 |
38,691 | 2.43724 | 2.12078 | 2.0269 | 1.3833 | 79.33 | -0.2355 | 0.0798 | 0.3153 | 875.1404 | 0.189239 | -387.122455 | -387.116521 | -387.115577 | -387.152231 | 27.201 | C1C2CC3CC(CC13)O2 | C1C2CC3CC(CC13)O2 | true | C1C2CC3CC1CC3C2 | C1C2CC3CC(CC13)O2 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
53,184 | 3.07552 | 0.97249 | 0.88687 | 0.2636 | 93.18 | -0.2239 | 0.0579 | 0.2818 | 1,457.9745 | 0.181246 | -349.913448 | -349.903634 | -349.90269 | -349.949701 | 35.772 | CC#CC1C2CCC12C | CC#CC1C2CCC12C | true | CCCC1C2CCC12C | C1CC2CC12 | 120.195 | 37.771 | 2.0558 | 0 | 0 |
75,459 | 2.1268 | 1.51544 | 1.23536 | 2.5486 | 85 | -0.2307 | -0.0244 | 0.2064 | 1,155.0838 | 0.181005 | -387.12743 | -387.117789 | -387.116844 | -387.161997 | 35.668 | CC1=CCCC1(C)C=O | CC1=CCCC1(C)C=O | true | CCC1(C)CCCC1C | C1=CCCC1 | 124.183 | 37.162 | 1.9317 | 1 | 0 |
57,755 | 2.96097 | 0.71607 | 0.67363 | 1.3188 | 92.11 | -0.2415 | 0.0487 | 0.2902 | 1,856.5896 | 0.20138 | -388.27646 | -388.264672 | -388.263728 | -388.314756 | 42.614 | CC(C)C#CC(C)(C)O | CC(C)C#CC(C)(C)O | true | CC(C)CCC(C)(C)C | 126.199 | 38.9118 | 1.4167 | 1 | 1 | |
88,777 | 3.42709 | 1.25837 | 1.08802 | 2.8111 | 72.09 | -0.2514 | 0.0214 | 0.2728 | 1,148.8769 | 0.147955 | -439.076355 | -439.067993 | -439.067049 | -439.11038 | 30.249 | CC1OC1C1CN=CO1 | CC1OC1C1CN=CO1 | true | CC1CC1C1CCCC1 | C1=NCC(C2CO2)O1 | 127.143 | 32.567 | 0.2008 | 3 | 0 |
51,239 | 3.49353 | 1.13359 | 0.98606 | 2.6306 | 68.67 | -0.2525 | -0.0328 | 0.2197 | 1,195.9371 | 0.134261 | -458.920834 | -458.912521 | -458.911577 | -458.955232 | 29.734 | O=CCC12COC1CO2 | O=CCC12COC1CO2 | true | CCCC12CCC1CC2 | C1OC2COC12 | 128.127 | 29.104 | -0.2568 | 3 | 0 |
112,080 | 2.46918 | 1.41944 | 1.0402 | 2.1732 | 65.62 | -0.2575 | -0.0425 | 0.215 | 1,128.6018 | 0.124016 | -475.028656 | -475.020292 | -475.019347 | -475.062645 | 29.64 | OCC1N=COC1C=O | O=CC1OC=NC1CO | false | CCC1CCCC1CC | C1=NCCO1 | 129.115 | 30.3028 | -1.0267 | 4 | 1 |
100,459 | 3.45546 | 0.60906 | 0.5741 | 3.0687 | 85.29 | -0.2499 | 0.0278 | 0.2777 | 2,021.5489 | 0.179798 | -424.199054 | -424.187894 | -424.18695 | -424.237052 | 39.529 | CC(C)C#CC(O)CO | CC(C)C#CC(O)CO | true | CCC(C)CCC(C)C | 128.171 | 35.7066 | -0.001 | 2 | 2 | |
99,930 | 3.67954 | 0.70625 | 0.68294 | 5.0695 | 87.05 | -0.2821 | -0.0371 | 0.245 | 1,669.0886 | 0.145003 | -401.9398 | -401.92933 | -401.928386 | -401.975417 | 36.98 | CC(C)(CO)C#CC#N | CC(C)(C#CC#N)CO | false | CCCCC(C)(C)CC | 123.155 | 34.2558 | 0.53188 | 2 | 1 | |
59,847 | 3.12714 | 0.90468 | 0.7788 | 0.5719 | 82.53 | -0.2249 | -0.0555 | 0.1694 | 1,560.9188 | 0.180088 | -420.445735 | -420.434893 | -420.433949 | -420.482302 | 38.863 | CC(C)NC(=N)C(C)=O | CC(=O)C(=N)NC(C)C | false | CC(C)CC(C)C(C)C | 128.175 | 36.6794 | 0.55067 | 2 | 2 | |
68,739 | 2.48622 | 1.68362 | 1.35993 | 4.5748 | 66.69 | -0.2638 | 0.0088 | 0.2726 | 954.0427 | 0.100451 | -436.632185 | -436.62484 | -436.623896 | -436.663979 | 28.213 | OC12CC1(C#N)C1OC21 | N#CC12CC1(O)C1OC12 | false | CCC12CC1(C)C1CC12 | C1C2C1C1OC21 | 123.111 | 26.2738 | -0.58782 | 3 | 1 |
80,076 | 2.46858 | 1.83103 | 1.54791 | 1.4546 | 79.57 | -0.2252 | 0.0096 | 0.2347 | 957.4756 | 0.16192 | -385.868066 | -385.86079 | -385.859846 | -385.899324 | 30.297 | OC1C2C=CC3CC3C12 | OC1C2C=CC3CC3C12 | true | CC1C2CCC3CC3C12 | C1=CC2CC2C2CC12 | 122.167 | 33.7238 | 0.7992 | 1 | 1 |
110,454 | 2.78106 | 1.64717 | 1.27957 | 2.1158 | 70.46 | -0.2584 | 0.0536 | 0.312 | 1,020.7787 | 0.148595 | -439.012734 | -439.00499 | -439.004046 | -439.045156 | 29.842 | COC1C2C3C(O)C1N23 | COC1C2C(O)C3C1N23 | false | CCC1C2C(C)C3C1C23 | C1C2CC3C1N23 | 127.143 | 30.0068 | -1.1891 | 3 | 1 |
82,557 | 2.66242 | 1.72998 | 1.33618 | 1.7774 | 82.26 | -0.2443 | 0.0798 | 0.324 | 1,042.3563 | 0.184682 | -387.028498 | -387.021124 | -387.02018 | -387.059809 | 30.826 | CC1C2CC3(COC13)C2 | CC1C2CC3(COC13)C2 | true | CC1C2CC3(CCC13)C2 | C1C2CC3(COC13)C2 | 124.183 | 34.061 | 1.4313 | 1 | 0 |
117,887 | 3.38495 | 0.54153 | 0.49312 | 0.0463 | 100.11 | -0.2383 | 0.0605 | 0.2988 | 2,390.7381 | 0.226516 | -352.349605 | -352.337597 | -352.336653 | -352.388968 | 42.044 | CCCC(C)C#CCC | CCC#CC(C)CCC | false | CCCCC(C)CCC | 124.227 | 42.139 | 2.836 | 0 | 0 | |
31,051 | 2.31707 | 1.43035 | 0.90357 | 2.6537 | 73.44 | -0.1797 | 0.0373 | 0.217 | 1,267.3891 | 0.135524 | -455.178465 | -455.16915 | -455.168206 | -455.212924 | 33.094 | CNC1=C(C)OC(O)=N1 | CNc1nc(O)oc1C | false | CCC1CC(C)CC1C | c1cocn1 | 128.131 | 32.4515 | 0.73032 | 4 | 2 |
56,705 | 2.77954 | 1.30293 | 1.03768 | 3.9892 | 74.96 | -0.2796 | 0.006 | 0.2857 | 1,155.4024 | 0.121419 | -400.704014 | -400.694789 | -400.693845 | -400.738132 | 33.468 | CC(C#N)C1(CO1)C#C | C#CC1(C(C)C#N)CO1 | false | CCC(C)C1(CC)CC1 | C1CO1 | 121.139 | 32.293 | 0.54828 | 2 | 0 |
128,732 | 2.40573 | 1.56821 | 0.9551 | 3.5187 | 69.58 | -0.2637 | -0.0583 | 0.2054 | 1,144.2116 | 0.087695 | -452.659232 | -452.651243 | -452.650299 | -452.692147 | 28.56 | COC1=NON=C1C#C | C#Cc1nonc1OC | false | CCC1CCCC1CC | c1cnon1 | 124.099 | 28.785 | 0.0595 | 4 | 0 |
74,774 | 3.22561 | 1.443 | 1.42207 | 1.0213 | 74.11 | -0.214 | 0.0174 | 0.2314 | 990.4533 | 0.14029 | -414.207374 | -414.200092 | -414.199147 | -414.238539 | 30.027 | NC1=NC2CC1N=C2N | NC1=NC2CC1N=C2N | true | CC1CC2CC1CC2C | C1=NC2C=NC1C2 | 124.147 | 35.4378 | -1.1447 | 4 | 2 |
51,948 | 5.92807 | 0.61231 | 0.59145 | 3.8481 | 79.48 | -0.2504 | -0.0216 | 0.2287 | 1,861.3089 | 0.156649 | -423.046782 | -423.037042 | -423.036097 | -423.083416 | 33.773 | O=CCCC(=O)C1CC1 | O=CCCC(=O)C1CC1 | true | CCCCC(C)C1CC1 | C1CC1 | 126.155 | 33.029 | 0.9446 | 2 | 0 |
55,528 | 4.32355 | 0.88815 | 0.78554 | 3.6155 | 75.78 | -0.2599 | -0.0186 | 0.2414 | 1,479.0343 | 0.146163 | -439.12129 | -439.111982 | -439.111037 | -439.15653 | 33.136 | CC(=N)OC(=O)C1CC1 | CC(=N)OC(=O)C1CC1 | true | CC(C)CC(C)C1CC1 | C1CC1 | 127.143 | 32.2167 | 0.93677 | 3 | 1 |
113,730 | 2.59896 | 1.13227 | 0.88813 | 4.1599 | 79.64 | -0.2747 | 0.0331 | 0.3078 | 1,384.0492 | 0.168995 | -403.148885 | -403.13876 | -403.137816 | -403.185137 | 35.8 | CCC1OC1C(C)C#N | CCC1OC1C(C)C#N | true | CCC(C)C1CC1CC | C1CO1 | 125.171 | 33.729 | 1.32348 | 2 | 0 |
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