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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
14,908 | 4.53462 | 1.51068 | 1.22718 | 4.5481 | 70.82 | -0.2457 | 0.0008 | 0.2466 | 969.225 | 0.133182 | -342.796781 | -342.789717 | -342.788772 | -342.82817 | 26.741 | N#CC1NCCC=C1 | N#CC1C=CCCN1 | false | CCC1CCCCC1 | C1=CCNCC1 | 108.144 | 31.1607 | 0.42808 | 2 | 1 |
122,390 | 3.0774 | 1.10049 | 0.95864 | 1.9541 | 78.77 | -0.2475 | 0.0704 | 0.318 | 1,310.7757 | 0.182881 | -424.179276 | -424.170387 | -424.169443 | -424.213471 | 33.547 | OCCOC1C2CCC12 | OCCOC1C2CCC21 | false | CCCCC1C2CCC12 | C1CC2CC12 | 128.171 | 33.0398 | 0.4037 | 2 | 1 |
3,509 | 6.05579 | 1.83003 | 1.77839 | 1.3371 | 64.79 | -0.2617 | 0.076 | 0.3377 | 775.4136 | 0.149811 | -309.655144 | -309.648625 | -309.647681 | -309.685724 | 24.971 | OCC1C2CC1C2 | OCC1C2CC1C2 | true | CCC1C2CC1C2 | C1C2CC1C2 | 98.145 | 26.7898 | 0.6347 | 1 | 1 |
38,249 | 3.21276 | 1.73178 | 1.43169 | 1.869 | 73.93 | -0.2458 | 0.0774 | 0.3232 | 947.4215 | 0.162593 | -422.99071 | -422.98401 | -422.983066 | -423.021856 | 27.669 | C1C2CC11COCC1O2 | C1OCC23CC(C2)OC13 | false | C1CC2CC3CC2(C1)C3 | C1OCC23CC(C2)OC13 | 126.155 | 31.147 | 0.5642 | 2 | 0 |
76,105 | 2.47311 | 1.25958 | 1.02369 | 4.6853 | 70.35 | -0.2729 | 0.0194 | 0.2923 | 1,185.4246 | 0.123132 | -437.849635 | -437.840958 | -437.840014 | -437.883763 | 31.148 | OC1C(C#N)C1C1CO1 | N#CC1C(O)C1C1CO1 | false | CCC1C(C)C1C1CC1 | C1CC1C1CO1 | 125.127 | 28.3398 | -0.48432 | 3 | 1 |
8,107 | 2.86505 | 1.8662 | 1.41485 | 1.2083 | 74.94 | -0.2418 | 0.0791 | 0.321 | 975.0763 | 0.176043 | -348.975003 | -348.966395 | -348.96545 | -349.007296 | 33.124 | CC1C2C(C)CC12O | CC1CC2(O)C(C)C12 | false | CC1CC2(C)C(C)C12 | C1CC2CC12 | 112.172 | 31.3848 | 1.0232 | 1 | 1 |
106,189 | 2.81005 | 1.5232 | 1.36459 | 1.4297 | 66.68 | -0.2212 | 0.0606 | 0.2817 | 995.9871 | 0.136492 | -458.899465 | -458.891979 | -458.891035 | -458.93175 | 28.749 | OCC12C3OC1COC23 | OCC12C3COC1C2O3 | false | CCC12C3CCC1C2C3 | C1OC2C3OC1C23 | 128.127 | 27.9198 | -0.8551 | 3 | 1 |
58,843 | 3.03298 | 1.26045 | 1.1767 | 2.2055 | 78.86 | -0.2272 | 0.0072 | 0.2344 | 1,155.1835 | 0.171108 | -403.132736 | -403.123953 | -403.123009 | -403.166131 | 33.867 | CC(O)C12CC=CC1N2 | CC(O)C12CC=CC1N2 | true | CC(C)C12CCCC1C2 | C1=CC2NC2C1 | 125.171 | 35.0925 | 0.0377 | 2 | 2 |
1,345 | 4.20885 | 2.3212 | 2.19512 | 1.2871 | 64.48 | -0.2376 | 0.0282 | 0.2658 | 704.9867 | 0.148286 | -309.733988 | -309.726958 | -309.726014 | -309.76457 | 27.395 | CC1(O)CC=CC1 | CC1(O)CC=CC1 | true | CC1(C)CCCC1 | C1=CCCC1 | 98.145 | 28.9978 | 1.0874 | 1 | 1 |
13,446 | 3.41736 | 1.78659 | 1.50366 | 2.9624 | 58.36 | -0.2368 | -0.0016 | 0.2352 | 861.7983 | 0.118404 | -436.898992 | -436.891432 | -436.890488 | -436.931202 | 27.958 | OC1C(O)C1OC=N | N=COC1C(O)C1O | false | CCCC1C(C)C1C | C1CC1 | 117.104 | 25.6703 | -1.28593 | 4 | 3 |
98,788 | 4.09395 | 1.05606 | 0.85519 | 3.7067 | 78.96 | -0.224 | 0.0133 | 0.2373 | 1,348.9512 | 0.160092 | -419.25161 | -419.242354 | -419.24141 | -419.286551 | 32.788 | CNC(=O)N1CC=CC1 | CNC(=O)N1CC=CC1 | true | CCC(C)C1CCCC1 | C1=CCNC1 | 126.159 | 35.1687 | 0.1976 | 1 | 1 |
109,585 | 2.41312 | 1.17085 | 0.96816 | 1.5026 | 87.67 | -0.2485 | 0.0571 | 0.3056 | 1,382.1771 | 0.227725 | -389.48815 | -389.477371 | -389.476427 | -389.523292 | 40.656 | CCC1C(C)C(O)C1C | CCC1C(C)C(O)C1C | true | CCC1C(C)C(C)C1C | C1CCC1 | 128.215 | 38.1158 | 1.6593 | 1 | 1 |
128,959 | 7.88407 | 0.8116 | 0.73925 | 3.8029 | 60.89 | -0.2923 | -0.0394 | 0.2529 | 1,380.687 | 0.078162 | -468.796234 | -468.788852 | -468.787908 | -468.829359 | 25.263 | N#CCOC1=NOC=N1 | N#CCOc1ncon1 | false | CCCCC1CCCC1 | c1ncon1 | 125.087 | 25.406 | -0.02802 | 5 | 0 |
62,044 | 3.5695 | 0.74983 | 0.64971 | 1.2271 | 86.33 | -0.2507 | 0.0411 | 0.2919 | 1,759.3309 | 0.179411 | -387.030239 | -387.019896 | -387.018952 | -387.067165 | 37.34 | CC(OCC1CC1)C#C | C#CC(C)OCC1CC1 | false | CCC(C)CCC1CC1 | C1CC1 | 124.183 | 36.971 | 1.4347 | 1 | 0 |
33,322 | 4.4372 | 0.82619 | 0.78041 | 5.7998 | 88.64 | -0.2649 | -0.038 | 0.2268 | 1,448.6851 | 0.125349 | -363.573285 | -363.565401 | -363.564457 | -363.606382 | 29.377 | N#CC#CC1C2CCC12 | N#CC#CC1C2CCC12 | true | CCCCC1C2CCC12 | C1CC2CC12 | 117.151 | 33.093 | 1.16938 | 1 | 0 |
83,065 | 2.74089 | 1.4556 | 1.23738 | 1.5737 | 80.78 | -0.2244 | -0.0001 | 0.2242 | 1,063.2862 | 0.135304 | -384.648217 | -384.640168 | -384.639224 | -384.680346 | 31.973 | OC1C2CC=CC12C#C | C#CC12C=CCC1C2O | false | CCC12CCCC1C2C | C1=CC2CC2C1 | 120.151 | 34.5198 | 0.5566 | 1 | 1 |
57,114 | 2.90623 | 1.2029 | 0.92695 | 4.6474 | 72.13 | -0.2618 | 0.0129 | 0.2747 | 1,252.4278 | 0.148008 | -439.09685 | -439.087967 | -439.087023 | -439.131227 | 32.076 | OC(C#N)C1CCCO1 | N#CC(O)C1CCCO1 | false | CCC(C)C1CCCC1 | C1CCOC1 | 127.143 | 30.5938 | 0.04988 | 3 | 1 |
124,689 | 3.77614 | 0.9776 | 0.83673 | 3.3482 | 73.47 | -0.2482 | -0.0014 | 0.2467 | 1,358.2958 | 0.14852 | -435.264508 | -435.255652 | -435.254708 | -435.298944 | 32.195 | CC(CO)C1=CNN=N1 | CC(CO)c1c[nH]nn1 | false | CCC(C)C1CCCC1 | c1c[nH]nn1 | 127.147 | 31.8835 | -0.0995 | 3 | 2 |
108,699 | 3.4117 | 1.51091 | 1.21206 | 0.4829 | 78.8 | -0.2107 | -0.0491 | 0.1617 | 1,031.9216 | 0.147494 | -401.815227 | -401.807608 | -401.806664 | -401.847175 | 30.036 | OCC1=C2CC3C2N3C1 | OCC1=C2CC3C2N3C1 | true | CCC1CC2C3CC1C23 | C1=C2CC3C2N3C1 | 123.155 | 33.0108 | -0.2546 | 2 | 1 |
49,548 | 3.89043 | 1.37057 | 1.27869 | 0.9377 | 69.17 | -0.2555 | -0.0397 | 0.2159 | 988.9313 | 0.125989 | -437.882252 | -437.875248 | -437.874304 | -437.913927 | 26.879 | O=CC1C2CC1N=CO2 | O=CC1C2CC1OC=N2 | false | CCC1C2CCCC1C2 | C1=NC2CC(C2)O1 | 125.127 | 31.324 | 0.0009 | 3 | 0 |
87,927 | 4.11794 | 1.03154 | 0.92779 | 3.3152 | 75.76 | -0.2397 | -0.0192 | 0.2205 | 1,294.8684 | 0.157842 | -423.049705 | -423.041011 | -423.040066 | -423.083415 | 32.735 | CC1OC11CCC(=O)C1 | CC1OC12CCC(=O)C2 | false | CC1CCC2(C1)CC2C | O=C1CCC2(CO2)C1 | 126.155 | 32.136 | 0.8969 | 2 | 0 |
28,248 | 4.51422 | 1.17117 | 0.94916 | 0.8305 | 79.68 | -0.1696 | 0.0651 | 0.2347 | 1,215.2088 | 0.150392 | -401.992381 | -401.984454 | -401.98351 | -402.024567 | 30.789 | OC1=CC2=C(CCC2)N1 | Oc1cc2c([nH]1)CCC2 | false | CC1CC2CCCC2C1 | c1cc2c([nH]1)CCC2 | 123.155 | 34.4825 | 1.209 | 1 | 2 |
98,469 | 2.20185 | 1.42198 | 0.98087 | 3.0062 | 76.35 | -0.2501 | 0.0089 | 0.259 | 1,271.7234 | 0.169449 | -440.292822 | -440.282832 | -440.281888 | -440.328231 | 35.643 | CCC1(CN1)C(=O)OC | CCC1(C(=O)OC)CN1 | false | CCC(C)C1(CC)CC1 | C1CN1 | 129.159 | 33.0407 | -0.0886 | 3 | 1 |
90,925 | 3.32832 | 1.47592 | 1.40097 | 1.8448 | 79.57 | -0.2185 | 0.076 | 0.2946 | 1,014.584 | 0.173049 | -403.051554 | -403.044428 | -403.043483 | -403.082613 | 30.392 | OC1CN2C3CC12CC3 | OC1CN2C3CCC12C3 | false | CC1CC2C3CCC12C3 | C1CC23CCN2C1C3 | 125.171 | 33.0828 | -0.0322 | 2 | 1 |
89,152 | 2.1891 | 1.57367 | 1.24148 | 2.2619 | 78.25 | -0.2349 | 0.0669 | 0.3018 | 1,138.5089 | 0.180633 | -424.200485 | -424.191038 | -424.190093 | -424.234458 | 35.763 | CC1CC2(O)C(C)OC12 | CC1CC2(O)C(C)OC12 | true | CC1CC2(C)C(C)CC12 | C1CC2OCC12 | 128.171 | 33.0658 | 0.5446 | 2 | 1 |
47,384 | 2.65551 | 1.44623 | 1.16485 | 4.506 | 62.45 | -0.2787 | -0.0193 | 0.2594 | 1,042.3291 | 0.101234 | -473.850432 | -473.842739 | -473.841795 | -473.883364 | 27.588 | O=C1COCC(O1)C#N | N#CC1COCC(=O)O1 | false | CCC1CCCC(C)C1 | O=C1COCCO1 | 127.099 | 26.312 | -0.54802 | 4 | 0 |
85,750 | 3.14654 | 1.32909 | 1.12198 | 2.2132 | 74.28 | -0.2559 | 0.0333 | 0.2891 | 1,121.4413 | 0.134269 | -421.771709 | -421.763451 | -421.762507 | -421.804628 | 31.322 | CC1OC(C#C)C2OC12 | C#CC1OC(C)C2OC12 | false | CCC1CC(C)C2CC12 | C1OCC2OC12 | 124.139 | 31.829 | 0.1743 | 2 | 0 |
130,929 | 4.52779 | 1.00266 | 0.89106 | 3.406 | 71.3 | -0.2473 | -0.0831 | 0.1643 | 1,245.1076 | 0.100953 | -432.881702 | -432.874077 | -432.873133 | -432.915311 | 26.661 | O=CCC1=NC=CN=N1 | O=CCc1nccnn1 | false | CCCC1CCCCC1 | c1cnncn1 | 123.115 | 29.595 | -0.387 | 4 | 0 |
54,258 | 2.20047 | 1.41071 | 1.36327 | 2.3839 | 77.59 | -0.2418 | -0.0137 | 0.228 | 1,130.6387 | 0.18146 | -424.254428 | -424.2448 | -424.243855 | -424.289601 | 35.214 | CC(=O)C1(C)CCOC1 | CC(=O)C1(C)CCOC1 | true | CC(C)C1(C)CCCC1 | C1CCOC1 | 128.171 | 34.224 | 1.002 | 2 | 0 |
105,457 | 2.56862 | 0.89066 | 0.74563 | 4.2925 | 86.82 | -0.2813 | 0.0382 | 0.3194 | 1,588.4326 | 0.193492 | -367.22681 | -367.216727 | -367.215783 | -367.262568 | 36.992 | CCC1(CCC#N)CC1 | CCC1(CCC#N)CC1 | true | CCCCC1(CC)CC1 | C1CC1 | 123.199 | 36.805 | 2.48038 | 1 | 0 |
11,934 | 3.2788 | 1.8279 | 1.48849 | 4.2714 | 67.68 | -0.2448 | 0.0189 | 0.2637 | 871.2253 | 0.118902 | -362.648614 | -362.641226 | -362.640282 | -362.680096 | 27.805 | OC12CC1(CC2)C#N | N#CC12CCC1(O)C2 | false | CCC12CCC1(C)C2 | C1CC2CC12 | 109.128 | 26.8468 | 0.42498 | 2 | 1 |
33,642 | 3.36831 | 1.49753 | 1.40014 | 1.1048 | 77.03 | -0.2315 | -0.0139 | 0.2176 | 956.9599 | 0.112563 | -383.407855 | -383.401047 | -383.400102 | -383.438843 | 27.854 | C#CC12C3OC1C=CC23 | C#CC12C3C=CC1C2O3 | false | CCC12C3CCC1C2C3 | C1=CC2C3OC1C23 | 118.135 | 32.557 | 0.573 | 1 | 0 |
57,912 | 3.33094 | 0.98496 | 0.85216 | 3.0435 | 79.59 | -0.2584 | -0.0287 | 0.2296 | 1,423.3924 | 0.181519 | -424.238402 | -424.228778 | -424.227834 | -424.273647 | 35.403 | CC(O)C(=O)C1CCC1 | CC(O)C(=O)C1CCC1 | true | CC(C)C(C)C1CCC1 | C1CCC1 | 128.171 | 34.0288 | 0.7364 | 2 | 1 |
106,002 | 3.29591 | 1.57883 | 1.38012 | 2.0372 | 80.77 | -0.2197 | 0.0776 | 0.2973 | 1,017.6415 | 0.172302 | -365.930905 | -365.923538 | -365.922594 | -365.962657 | 29.959 | CCC12C3C4C1CC2N34 | CCC12C3CC1N1C3C12 | false | CCC12C3CC1C1C3C12 | C1C2C3C1N1C2C31 | 121.183 | 34.034 | 0.8513 | 1 | 0 |
835 | 7.24104 | 1.97969 | 1.57321 | 1.4862 | 60.58 | -0.1872 | 0.0328 | 0.22 | 767.2702 | 0.114169 | -324.605613 | -324.598744 | -324.5978 | -324.636154 | 25.319 | CC1=CC(N)=CO1 | Cc1cc(N)co1 | false | CC1CCC(C)C1 | c1ccoc1 | 97.117 | 27.8574 | 1.17022 | 2 | 1 |
71,545 | 2.61399 | 1.57496 | 1.46104 | 1.6665 | 76.7 | -0.2461 | 0.0184 | 0.2646 | 976.3702 | 0.123019 | -400.617758 | -400.610049 | -400.609105 | -400.649593 | 30.557 | OC12CN3C1CC23C#C | C#CC12CC3N1CC32O | false | CCC12CC3C1CC32C | C1C2C3CN2C13 | 121.139 | 31.6248 | -0.809 | 2 | 1 |
14,566 | 8.02637 | 0.69781 | 0.67579 | 3.5743 | 71.62 | -0.2709 | 0.0118 | 0.2827 | 1,568.6047 | 0.093128 | -324.270309 | -324.261609 | -324.260664 | -324.306019 | 29.336 | C#CCC#CCC#N | C#CCC#CCC#N | true | CCCCCCCC | 103.124 | 31.456 | 0.92678 | 1 | 0 | |
63,300 | 1.83244 | 1.73967 | 1.11025 | 3.3712 | 73.61 | -0.2535 | -0.032 | 0.2215 | 1,144.8796 | 0.14474 | -439.123859 | -439.11436 | -439.113415 | -439.158563 | 34.468 | CC1(C)NC(=O)C1C=O | CC1(C)NC(=O)C1C=O | true | CCC1C(C)CC1(C)C | O=C1CCN1 | 127.143 | 31.7757 | -0.2901 | 2 | 1 |
54,833 | 2.77311 | 1.31493 | 1.236 | 1.8183 | 75.22 | -0.232 | 0.0161 | 0.2481 | 1,125.4907 | 0.15893 | -419.19883 | -419.189704 | -419.18876 | -419.232927 | 34.102 | CC12CCN1C2C(N)=O | CC12CCN1C2C(N)=O | true | CC(C)C1C2CCC21C | C1CN2CC12 | 126.159 | 32.7104 | -0.6817 | 2 | 1 |
95,179 | 2.15534 | 1.83774 | 1.30089 | 1.8934 | 75.35 | -0.2372 | -0.0194 | 0.2177 | 1,043.1385 | 0.159938 | -423.035109 | -423.026984 | -423.02604 | -423.06772 | 31.454 | CC1COC2CC2C1=O | CC1COC2CC2C1=O | true | CC1CCC2CC2C1C | O=C1CCOC2CC12 | 126.155 | 32.018 | 0.6103 | 2 | 0 |
95,585 | 2.28058 | 1.59839 | 1.15389 | 2.1712 | 80.07 | -0.2459 | 0.015 | 0.2609 | 1,150.8339 | 0.183089 | -424.230087 | -424.221195 | -424.220251 | -424.263563 | 34.433 | CC1OCC=CCC1O | CC1OCC=CCC1O | true | CC1CCCCCC1C | C1=CCOCCC1 | 128.171 | 35.1778 | 0.7123 | 2 | 1 |
111,782 | 3.03687 | 1.25828 | 1.12808 | 1.9656 | 68.31 | -0.2331 | -0.0252 | 0.2078 | 1,113.4413 | 0.136194 | -458.933113 | -458.925127 | -458.924183 | -458.966052 | 29.984 | OCC1C2COC1C2=O | O=C1C2COC1C2CO | false | CCC1C2CCC1C2C | O=C1C2COC1C2 | 128.127 | 28.8128 | -0.8074 | 3 | 1 |
15,851 | 2.68967 | 2.14849 | 1.34407 | 4.4689 | 58.59 | -0.2978 | -0.0199 | 0.2779 | 876.324 | 0.095079 | -398.639262 | -398.631896 | -398.630952 | -398.671272 | 25.94 | CC1OC(=O)C1C#N | CC1OC(=O)C1C#N | true | CCC1C(C)CC1C | O=C1CCO1 | 111.1 | 24.657 | 0.07148 | 3 | 0 |
39,947 | 3.19431 | 1.43494 | 1.0928 | 1.6614 | 82.42 | -0.2243 | 0.0106 | 0.2349 | 1,117.8188 | 0.148995 | -401.935699 | -401.927942 | -401.926998 | -401.968217 | 30.144 | C1CC11C=CCOC=N1 | C1=CC2(CC2)N=COC1 | false | C1CCCC2(CC1)CC2 | C1=CC2(CC2)N=COC1 | 123.155 | 35.549 | 1.1337 | 2 | 0 |
98,474 | 2.41712 | 1.29537 | 0.93991 | 4.6342 | 76.86 | -0.2482 | 0.0196 | 0.2678 | 1,298.0233 | 0.170294 | -440.303371 | -440.293394 | -440.29245 | -440.339033 | 35.997 | CNC(=O)C1(CO)CC1 | CNC(=O)C1(CO)CC1 | true | CCC(C)C1(CC)CC1 | C1CC1 | 129.159 | 32.8195 | -0.4951 | 2 | 2 |
108,423 | 2.67726 | 1.60173 | 1.23339 | 2.3923 | 75.52 | -0.2424 | 0.009 | 0.2514 | 1,068.1431 | 0.159356 | -423.002293 | -422.994146 | -422.993202 | -423.035028 | 31.03 | COC12COC1C=CC2 | COC12CC=CC1OC2 | false | CCC12CCCC1CC2 | C1=CC2OCC2C1 | 126.155 | 33.237 | 0.7303 | 2 | 0 |
10,795 | 4.75128 | 1.58541 | 1.2582 | 2.0589 | 57.65 | -0.2631 | -0.0404 | 0.2227 | 901.3196 | 0.107362 | -419.734106 | -419.727153 | -419.726209 | -419.765828 | 25.354 | O=C1CCC(=O)OC1 | O=C1CCC(=O)OC1 | true | CC1CCC(C)CC1 | O=C1CCC(=O)OC1 | 114.1 | 25.2 | -0.1075 | 3 | 0 |
127,671 | 3.11658 | 1.29155 | 1.00483 | 1.3912 | 71.5 | -0.2547 | -0.0461 | 0.2086 | 1,150.9272 | 0.124985 | -434.103166 | -434.094641 | -434.093697 | -434.137563 | 29.263 | CN1N=CN=C1CC=O | Cn1ncnc1CC=O | false | CCCC1CCCC1C | c1nc[nH]n1 | 125.131 | 30.771 | -0.4435 | 4 | 0 |
24,918 | 5.28693 | 1.36729 | 1.09084 | 2.6282 | 67.59 | -0.1908 | -0.0082 | 0.1826 | 1,003.7114 | 0.09264 | -448.941103 | -448.934572 | -448.933628 | -448.971897 | 25.654 | N=C1NC2=C(N1)N=CO2 | N=c1[nH]c2ncoc2[nH]1 | false | CC1CC2CCCC2C1 | N=c1[nH]c2ncoc2[nH]1 | 124.103 | 28.5651 | -0.03653 | 3 | 3 |
116,357 | 2.30816 | 1.38039 | 0.91725 | 1.139 | 89.18 | -0.2278 | 0.0282 | 0.256 | 1,350.3226 | 0.205981 | -388.307439 | -388.297807 | -388.296863 | -388.34196 | 36.217 | COC1CCCC=C1C | COC1CCCC=C1C | true | CCC1CCCCC1C | C1=CCCCC1 | 126.199 | 38.405 | 2.1316 | 1 | 0 |
13,888 | 3.67025 | 1.37387 | 1.08621 | 1.4481 | 77.58 | -0.2586 | 0.0741 | 0.3327 | 1,155.8204 | 0.201179 | -350.226462 | -350.217633 | -350.216689 | -350.260529 | 33.399 | CC(O)C1CCCC1 | CC(O)C1CCCC1 | true | CC(C)C1CCCC1 | C1CCCC1 | 114.188 | 33.6388 | 1.5574 | 1 | 1 |
127,850 | 2.69755 | 1.54407 | 0.9886 | 1.8367 | 79.55 | -0.216 | -0.039 | 0.1769 | 1,146.4583 | 0.124578 | -434.050567 | -434.042191 | -434.041247 | -434.083583 | 31.224 | CN=C1C=CON=C1N | CN=c1cconc1N | false | CCC1CCCCC1C | N=c1cconc1 | 125.131 | 32.4024 | -0.2127 | 4 | 1 |
21,056 | 3.9768 | 1.84273 | 1.26935 | 2.8419 | 61.36 | -0.1833 | 0.0498 | 0.2331 | 900.294 | 0.107871 | -412.052776 | -412.044836 | -412.043892 | -412.085696 | 28.174 | CN1N=C(O)NC1=N | Cn1nc(O)[nH]c1=N | false | CC1CC(C)C(C)C1 | N=c1[nH]cn[nH]1 | 114.108 | 25.0782 | -1.06673 | 4 | 3 |
11,060 | 3.10671 | 2.1314 | 1.80176 | 0.0484 | 80.19 | -0.2809 | 0.0752 | 0.3561 | 879.6198 | 0.203923 | -313.105903 | -313.098735 | -313.097791 | -313.13663 | 29.978 | CC12CCC(CC1)C2 | CC12CCC(CC1)C2 | true | CC12CCC(CC1)C2 | C1CC2CCC1C2 | 110.2 | 34.682 | 2.5866 | 0 | 0 |
23,810 | 3.44086 | 2.33642 | 1.39154 | 1.4004 | 58.17 | -0.2442 | -0.0742 | 0.17 | 776.7836 | 0.073225 | -434.832526 | -434.826467 | -434.825523 | -434.862857 | 22.599 | FC1=CN=NNC1=N | N=c1[nH]nncc1F | false | CC1CCCCC1C | N=c1ccnn[nH]1 | 114.083 | 22.1954 | -0.57673 | 3 | 2 |
92,075 | 2.94175 | 1.54292 | 1.11016 | 3.8318 | 67.67 | -0.2709 | 0.002 | 0.2729 | 1,067.1701 | 0.137166 | -458.986568 | -458.979055 | -458.978111 | -459.018551 | 29.52 | OC1CC2CC2OC1=O | O=C1OC2CC2CC1O | false | CC1CC2CC2CC1C | O=C1CCC2CC2O1 | 128.127 | 28.6108 | -0.3173 | 3 | 1 |
68,142 | 3.7388 | 1.20818 | 1.07735 | 1.5405 | 82.25 | -0.2479 | 0.0489 | 0.2969 | 1,155.8385 | 0.159289 | -385.852609 | -385.84444 | -385.843496 | -385.884701 | 33.305 | OC12CC(C1)(CC2)C#C | C#CC12CCC(O)(C1)C2 | false | CCC12CCC(C)(C1)C2 | C1CC2CC1C2 | 122.167 | 34.6838 | 0.9247 | 1 | 1 |
123,099 | 6.94154 | 0.47258 | 0.44886 | 2.622 | 80.91 | -0.2465 | 0.0325 | 0.279 | 2,439.8907 | 0.191347 | -441.520601 | -441.508905 | -441.507961 | -441.560545 | 39.265 | CCCOCCC(N)=O | CCCOCCC(N)=O | true | CCCCCCC(C)C | 131.175 | 34.9214 | 0.2884 | 2 | 1 | |
67,194 | 2.9657 | 1.4721 | 1.21054 | 1.2781 | 81.7 | -0.2338 | 0.0473 | 0.2812 | 1,076.1293 | 0.14712 | -364.715116 | -364.707124 | -364.70618 | -364.747372 | 31.416 | CC12C3C(C#C)C1CN23 | C#CC1C2CN3C1C23C | false | CCC1C2CC3C1C23C | C1C2CN3C1C23 | 119.167 | 34.712 | 0.3221 | 1 | 0 |
10,683 | 2.7452 | 1.80481 | 1.32985 | 2.011 | 77.33 | -0.2424 | 0.043 | 0.2854 | 1,004.2524 | 0.163585 | -327.868229 | -327.859264 | -327.85832 | -327.901272 | 33.968 | CC(C)C1(CN1)C#C | C#CC1(C(C)C)CN1 | false | CCC1(C(C)C)CC1 | C1CN1 | 109.172 | 34.4047 | 0.6176 | 1 | 1 |
52,661 | 3.48188 | 0.81883 | 0.68718 | 2.4645 | 87.43 | -0.2486 | 0.0309 | 0.2795 | 1,645.9811 | 0.154621 | -385.830036 | -385.818756 | -385.817812 | -385.867718 | 39.194 | CC#CC(O)C(C)C#C | C#CC(C)C(O)C#CC | false | CCCC(C)C(C)CC | 122.167 | 37.4538 | 0.6399 | 1 | 1 | |
28,097 | 4.74699 | 0.86048 | 0.77267 | 1.474 | 69.08 | -0.2101 | -0.047 | 0.1631 | 1,396.0479 | 0.112361 | -453.98215 | -453.973861 | -453.972917 | -454.016426 | 29.541 | OC1=CN(CC=O)C=N1 | O=CCn1cnc(O)c1 | false | CCCC1CCC(C)C1 | c1c[nH]cn1 | 126.115 | 29.9558 | -0.2124 | 4 | 1 |
36,527 | 3.68493 | 0.95032 | 0.80045 | 4.7556 | 79.44 | -0.258 | 0.0319 | 0.2899 | 1,419.677 | 0.173049 | -403.178689 | -403.170209 | -403.169265 | -403.21219 | 32.071 | N#CCC1CCCOC1 | N#CCC1CCCOC1 | true | CCCC1CCCCC1 | C1CCOCC1 | 125.171 | 33.773 | 1.32668 | 2 | 0 |
89,751 | 2.46127 | 1.58184 | 1.16255 | 1.9103 | 83.78 | -0.1993 | 0.0774 | 0.2767 | 1,144.4654 | 0.182179 | -383.19539 | -383.186618 | -383.185674 | -383.228636 | 34.158 | CN1CC2(CN2)C11CC1 | CN1CC2(CN2)C12CC2 | false | CC1CC2(CC2)C12CC2 | C1CC12NCC21CN1 | 124.187 | 35.3287 | -0.1936 | 2 | 1 |
41,808 | 2.3354 | 2.0695 | 1.56128 | 0.6228 | 74.95 | -0.235 | 0.0037 | 0.2386 | 935.3553 | 0.162233 | -423.021877 | -423.014762 | -423.013818 | -423.053255 | 28.829 | C1OC2CC1OCC=C2 | C1=CC2CC(CO2)OC1 | false | C1CCC2CCC(C1)C2 | C1=CC2CC(CO2)OC1 | 126.155 | 33.237 | 0.7303 | 2 | 0 |
46,834 | 2.79469 | 1.66886 | 1.19209 | 4.2641 | 64.98 | -0.2666 | -0.03 | 0.2366 | 985.8436 | 0.08809 | -456.537795 | -456.530421 | -456.529477 | -456.569737 | 27.563 | O=C1OCC2OC12C#C | C#CC12OC1COC2=O | false | CCC12CC1CCC2C | O=C1OCC2OC12 | 124.095 | 27.396 | -0.686 | 3 | 0 |
18,660 | 3.37874 | 2.41273 | 1.56744 | 2.2501 | 62.68 | -0.2342 | -0.0362 | 0.198 | 778.1274 | 0.10857 | -378.711933 | -378.70547 | -378.704526 | -378.743081 | 24.128 | O=C1CN=CN2CC12 | O=C1CN=CN2CC12 | true | CC1CCCC2CC12 | O=C1CN=CN2CC12 | 110.116 | 28.86 | -0.7184 | 3 | 0 |
55,357 | 3.18436 | 1.23253 | 1.14624 | 2.9688 | 74.72 | -0.234 | -0.016 | 0.218 | 1,152.4066 | 0.159052 | -423.032376 | -423.023888 | -423.022943 | -423.066139 | 31.737 | CC(=O)C1COC2CC12 | CC(=O)C1COC2CC21 | false | CC(C)C1CCC2CC21 | C1CC2CC2O1 | 126.155 | 32.018 | 0.6103 | 2 | 0 |
18,044 | 3.06 | 2.26669 | 1.69822 | 0.2979 | 78.29 | -0.2358 | 0.0267 | 0.2625 | 859.6877 | 0.180235 | -311.875439 | -311.868467 | -311.867522 | -311.906717 | 27.915 | C1CC2CC=CCC12 | C1=CCC2CCC2C1 | false | C1CCC2CCC2C1 | C1=CCC2CCC2C1 | 108.184 | 34.588 | 2.3626 | 0 | 0 |
36,472 | 2.95292 | 1.09072 | 0.85502 | 2.7614 | 75.26 | -0.2647 | 0.0067 | 0.2714 | 1,305.6293 | 0.122874 | -400.704534 | -400.695627 | -400.694683 | -400.739356 | 31.478 | C#CCC1OCC1C#N | C#CCC1OCC1C#N | true | CCCC1CCC1CC | C1COC1 | 121.139 | 32.293 | 0.54828 | 2 | 0 |
77,269 | 2.22763 | 1.33793 | 1.04661 | 4.4505 | 72.2 | -0.2479 | -0.0009 | 0.247 | 1,180.4163 | 0.123766 | -434.045467 | -434.036294 | -434.03535 | -434.080158 | 32.299 | NC1C(OC=N)C1C#N | N#CC1C(N)C1OC=N | false | CCCC1C(C)C1CC | C1CC1 | 125.131 | 30.7351 | -0.54065 | 4 | 2 |
51,885 | 3.36588 | 0.92108 | 0.83637 | 3.7106 | 83.9 | -0.247 | 0.0361 | 0.2831 | 1,462.7464 | 0.196799 | -404.406135 | -404.397195 | -404.396251 | -404.441178 | 33.839 | O=CNC1CCCCC1 | O=CNC1CCCCC1 | true | CCCC1CCCCC1 | C1CCCCC1 | 127.187 | 36.0727 | 1.0651 | 1 | 1 |
123,283 | 9.80921 | 0.69445 | 0.64854 | 3.125 | 89.57 | -0.2369 | -0.0461 | 0.1907 | 1,588.0689 | 0.078609 | -394.498186 | -394.490643 | -394.489699 | -394.530814 | 27.26 | C#CC#CC1=NNC=N1 | C#CC#Cc1nc[nH]n1 | false | CCCCC1CCCC1 | c1nc[nH]n1 | 117.111 | 32.0937 | -0.2106 | 2 | 1 |
54,395 | 3.28246 | 1.37107 | 1.25768 | 1.766 | 76.31 | -0.2391 | -0.0213 | 0.2178 | 1,063.2209 | 0.147274 | -401.90941 | -401.901273 | -401.900329 | -401.943059 | 30.914 | CC(=O)C12CC(N1)C=C2 | CC(=O)C12C=CC(C1)N2 | false | CC(C)C12CCC(C1)C2 | C1=CC2CC1N2 | 123.155 | 34.0927 | 0.2459 | 2 | 1 |
24,461 | 3.68857 | 1.66395 | 1.18423 | 2.4431 | 62.55 | -0.2232 | -0.0049 | 0.2183 | 954.1173 | 0.104259 | -473.839155 | -473.832851 | -473.831907 | -473.870011 | 24.232 | C1OCC2=C(O1)N=CO2 | c1nc2c(o1)COCO2 | false | C1CCC2CCCC2C1 | c1nc2c(o1)COCO2 | 127.099 | 26.787 | 0.5411 | 4 | 0 |
18,512 | 6.35348 | 1.15016 | 1.08826 | 2.4332 | 62.79 | -0.2573 | 0.0024 | 0.2597 | 1,063.8294 | 0.118788 | -399.766061 | -399.758911 | -399.757966 | -399.798443 | 25.619 | O=COC1CN2CC12 | O=COC1CN2CC12 | true | CCCC1CC2CC12 | C1CN2CC12 | 113.116 | 26.298 | -0.7742 | 3 | 0 |
29,255 | 3.3175 | 1.43758 | 1.0041 | 3.3628 | 63.85 | -0.2266 | -0.0464 | 0.1802 | 1,069.4949 | 0.091101 | -489.968981 | -489.961565 | -489.960621 | -490.000904 | 27.964 | NC1=COC(=O)NC1=O | Nc1coc(=O)[nH]c1=O | false | CC1CCC(C)C(C)C1 | O=c1ccoc(=O)[nH]1 | 128.087 | 30.0111 | -1.0897 | 4 | 2 |
93,052 | 2.08643 | 1.52935 | 0.92666 | 0.921 | 89.68 | -0.2073 | -0.0172 | 0.1901 | 1,293.0484 | 0.183256 | -387.109899 | -387.100878 | -387.099933 | -387.143548 | 34.789 | CC1=CC=CCC(O)C1 | CC1=CC=CCC(O)C1 | true | CC1CCCCC(C)C1 | C1=CCCCC=C1 | 124.183 | 38.1378 | 1.6436 | 1 | 1 |
130,401 | 2.35784 | 1.46688 | 0.9233 | 5.799 | 76.68 | -0.233 | -0.0073 | 0.2257 | 1,202.2774 | 0.114041 | -412.950864 | -412.942611 | -412.941666 | -412.984081 | 30.323 | [NH3+]CC1=C([N-]N=N1)C#C | C#Cc1[n-]nnc1C[NH3+] | false | CCC1CCCC1CC | c1c[n-]nn1 | 122.131 | 29.8791 | -1.843 | 2 | 1 |
26,356 | 2.46537 | 1.44139 | 0.99879 | 1.6482 | 86.9 | -0.1765 | 0.0549 | 0.2314 | 1,252.1583 | 0.182665 | -383.294797 | -383.285116 | -383.284172 | -383.32896 | 36.319 | CN(C)C1=CNC=C1C | Cc1c[nH]cc1N(C)C | false | CC(C)C1CCCC1C | c1cc[nH]c1 | 124.187 | 39.8567 | 1.38912 | 1 | 1 |
88,348 | 2.10439 | 1.3156 | 0.89774 | 4.1824 | 81.98 | -0.2821 | 0.016 | 0.2981 | 1,311.4073 | 0.145598 | -364.775145 | -364.765534 | -364.76459 | -364.810066 | 34.897 | CC1CC1C(C#C)C#N | C#CC(C#N)C1CC1C | false | CCC(CC)C1CC1C | C1CC1 | 119.167 | 35.207 | 1.41538 | 1 | 0 |
14,985 | 4.5164 | 1.39221 | 1.13422 | 2.0282 | 72.78 | -0.2449 | 0.0257 | 0.2705 | 1,081.7036 | 0.167236 | -365.086036 | -365.078184 | -365.07724 | -365.11835 | 29.348 | CCC1CCOC=N1 | CCC1CCOC=N1 | true | CCC1CCCCC1 | C1=NCCCO1 | 113.16 | 33.14 | 1.2136 | 2 | 0 |
103,048 | 2.46905 | 1.47147 | 1.09381 | 3.4059 | 76.63 | -0.257 | 0.0199 | 0.2768 | 1,141.4571 | 0.147275 | -401.918574 | -401.910001 | -401.909057 | -401.952017 | 31.841 | CCC1(C#N)C2COC12 | CCC1(C#N)C2COC21 | false | CCC1(CC)C2CCC21 | C1OC2CC12 | 123.155 | 31.567 | 0.93498 | 2 | 0 |
116,201 | 2.23382 | 1.48283 | 1.16879 | 0.5131 | 81.41 | -0.2546 | 0.081 | 0.3356 | 1,209.4342 | 0.204756 | -425.440707 | -425.430637 | -425.429693 | -425.475324 | 37.369 | COC1OCCC1(C)C | COC1OCCC1(C)C | true | CCC1CCCC1(C)C | C1CCOC1 | 130.187 | 35.147 | 1.4054 | 2 | 0 |
81,180 | 3.06727 | 1.1318 | 0.98482 | 2.5497 | 73.91 | -0.2571 | 0.0026 | 0.2598 | 1,239.8226 | 0.14697 | -439.029501 | -439.021056 | -439.020112 | -439.06343 | 31.068 | CC1N2CC1(C2)OC=O | CC1N2CC1(OC=O)C2 | false | CCCC12CC(C1)C2C | C1C2CN1C2 | 127.143 | 30.915 | -0.3841 | 3 | 0 |
127,361 | 3.48238 | 1.74105 | 1.16931 | 6.1741 | 66.02 | -0.2642 | -0.0634 | 0.2008 | 956.8201 | 0.09142 | -448.882492 | -448.875761 | -448.874817 | -448.914038 | 24.642 | CN1C=NC2=NON=C12 | Cn1cnc2nonc21 | false | CC1CCC2CCCC12 | c1nc2nonc2[nH]1 | 124.103 | 28.57 | -0.0437 | 5 | 0 |
62,958 | 2.13858 | 1.83302 | 1.4477 | 0.8575 | 78.46 | -0.2418 | 0.0777 | 0.3195 | 1,029.9168 | 0.169328 | -403.085526 | -403.076833 | -403.075889 | -403.1182 | 33.97 | CC1(C)N2CC2C11OC1 | CC1(C)N2CC2C12CO2 | false | CC1(C)C2CC2C12CC2 | C1C2N1CC21CO1 | 125.171 | 33.256 | 0.2318 | 2 | 0 |
81,707 | 2.0972 | 1.77488 | 1.67915 | 0.9509 | 77.2 | -0.2381 | 0.0814 | 0.3194 | 1,001.5216 | 0.184827 | -424.216094 | -424.20825 | -424.207305 | -424.247884 | 31.629 | CC1C2CCOCC1O2 | CC1C2CCOCC1O2 | true | CC1C2CCCCC1C2 | C1CC2CC(CO1)O2 | 128.171 | 33.261 | 0.8102 | 2 | 0 |
16,804 | 3.47757 | 1.83571 | 1.38932 | 2.0472 | 73.13 | -0.2259 | 0.0146 | 0.2405 | 934.2991 | 0.15434 | -347.803438 | -347.795831 | -347.794887 | -347.834921 | 29.643 | CC1=CC(O)C2CC12 | CC1=CC(O)C2CC12 | true | CC1CC(C)C2CC12 | C1=CC2CC2C1 | 110.156 | 31.3608 | 0.9433 | 1 | 1 |
127,561 | 3.15864 | 1.47974 | 1.01412 | 5.0952 | 72.05 | -0.2289 | -0.0529 | 0.176 | 1,092.5447 | 0.101602 | -470.006044 | -469.998226 | -469.997282 | -470.038993 | 28.371 | CN1N=CC(=O)C(O)=N1 | Cn1ncc(=O)c(O)n1 | false | CC1CCC(C)C(C)C1 | O=c1cn[nH]nc1 | 127.103 | 28.9378 | -1.1191 | 5 | 1 |
2,960 | 6.37932 | 1.73642 | 1.52659 | 4.1845 | 57.26 | -0.2944 | -0.0856 | 0.2088 | 778.0779 | 0.089699 | -323.386306 | -323.379583 | -323.378639 | -323.417599 | 23.19 | O=C(C#N)C1CC1 | N#CC(=O)C1CC1 | false | CCC(C)C1CC1 | C1CC1 | 95.101 | 23.344 | 0.48908 | 2 | 0 |
121,539 | 5.58516 | 0.49162 | 0.46878 | 0.761 | 92.48 | -0.2374 | 0.0388 | 0.2762 | 2,404.404 | 0.180347 | -387.04085 | -387.030305 | -387.029361 | -387.078891 | 36.528 | CCOCC#CC1CC1 | CCOCC#CC1CC1 | true | CCCCCCC1CC1 | C1CC1 | 124.183 | 36.993 | 1.4363 | 1 | 0 |
35,795 | 3.77992 | 1.22117 | 1.0338 | 4.0331 | 73.06 | -0.2417 | 0.0062 | 0.2479 | 1,138.626 | 0.13796 | -417.981233 | -417.973679 | -417.972735 | -418.01353 | 28.823 | N#CC1CN2CC2CO1 | N#CC1CN2CC2CO1 | true | CCC1CCC2CC2C1 | C1CN2CC2CO1 | 124.143 | 30.714 | -0.40702 | 3 | 0 |
121,424 | 3.89616 | 0.75274 | 0.67233 | 1.9225 | 79.88 | -0.2327 | -0.0191 | 0.2136 | 1,709.6505 | 0.170189 | -436.519946 | -436.509339 | -436.508395 | -436.556249 | 38.12 | CCCN=C(N)C(N)=O | CCCN=C(N)C(N)=O | true | CCCCC(C)C(C)C | 129.163 | 35.9748 | -0.7611 | 2 | 2 | |
120,945 | 3.48105 | 0.886 | 0.81293 | 0.7959 | 71.82 | -0.2313 | 0.0709 | 0.3022 | 1,448.0327 | 0.157177 | -460.102654 | -460.093322 | -460.092378 | -460.13718 | 34.454 | OCCC1OC2CC12O | OCCC1OC2CC12O | true | CCCC1CC2CC12C | C1OC2CC12 | 130.143 | 29.9306 | -0.729 | 3 | 2 |
112,247 | 2.22871 | 1.44207 | 0.92885 | 6.5375 | 68.24 | -0.2515 | -0.0329 | 0.2186 | 1,207.0523 | 0.122946 | -475.056844 | -475.047913 | -475.046969 | -475.091096 | 31.272 | OCC1CC(=O)N1C=O | O=CN1C(=O)CC1CO | false | CCC1CC(C)C1CC | O=C1CCN1 | 129.115 | 28.4008 | -1.264 | 3 | 1 |
69,102 | 2.54068 | 1.60142 | 1.20803 | 2.3702 | 73.55 | -0.243 | 0.0216 | 0.2646 | 1,042.5725 | 0.137417 | -418.007874 | -417.999762 | -417.998817 | -418.040286 | 31.062 | NC12CC1(COC2)C#N | N#CC12COCC1(N)C2 | false | CCC12CCCC1(C)C2 | C1OCC2CC12 | 124.143 | 30.4004 | -0.37222 | 3 | 1 |
78,115 | 2.60913 | 1.28679 | 1.06274 | 1.1486 | 86.35 | -0.2411 | 0.0761 | 0.3171 | 1,274.7106 | 0.20337 | -388.271665 | -388.261655 | -388.26071 | -388.305427 | 39.036 | CC1C2C1(O)CC2(C)C | CC1C2C(C)(C)CC12O | false | CC1C2C(C)(C)CC12C | C1CC2CC12 | 126.199 | 36.0018 | 1.4133 | 1 | 1 |
18,695 | 3.22304 | 2.43727 | 1.54301 | 3.4522 | 61.07 | -0.2465 | -0.002 | 0.2445 | 798.8484 | 0.120813 | -399.801826 | -399.795348 | -399.794404 | -399.832688 | 24.607 | O=C1OCCN2CC12 | O=C1OCCN2CC12 | true | CC1CCCC2CC12 | O=C1OCCN2CC12 | 113.116 | 26.32 | -0.7726 | 3 | 0 |
96,708 | 2.92257 | 0.90561 | 0.7728 | 2.9364 | 85.73 | -0.2233 | -0.065 | 0.1583 | 1,565.6845 | 0.178961 | -420.41845 | -420.407347 | -420.406403 | -420.455105 | 39.04 | CN=C(NC(C)C)C=O | CN=C(C=O)NC(C)C | false | CCC(CC)CC(C)C | 128.175 | 37.6947 | 0.2116 | 2 | 1 |
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