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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
10,167 | 3.72418 | 1.36317 | 1.05921 | 1.2058 | 65.25 | -0.2541 | -0.0384 | 0.2157 | 1,073.1092 | 0.130988 | -417.082444 | -417.074285 | -417.073341 | -417.115397 | 29.074 | OCCN(C=N)C=O | N=CN(C=O)CCO | false | CCCC(CC)CC | 116.12 | 28.6395 | -0.95583 | 3 | 2 | |
44,275 | 3.28917 | 1.80475 | 1.4077 | 3.512 | 74.55 | -0.2169 | -0.0084 | 0.2085 | 919.6705 | 0.138229 | -384.659725 | -384.653336 | -384.652392 | -384.690491 | 26.741 | O=C1CC2C3C2C2C3C12 | O=C1CC2C3C2C2C1C32 | false | CC1CC2C3C2C2C1C32 | O=C1CC2C3C2C2C1C32 | 120.151 | 30.564 | 0.6972 | 1 | 0 |
125,336 | 5.44286 | 1.33787 | 1.08109 | 1.68 | 69.91 | -0.2254 | -0.0194 | 0.206 | 1,049.2917 | 0.103255 | -432.887862 | -432.88104 | -432.880095 | -432.919217 | 25.642 | CC1=CN2N=COC2=N1 | Cc1cn2ncoc2n1 | false | CC1CC2CCCC2C1 | c1cn2ncoc2n1 | 123.115 | 29.99 | 0.63072 | 4 | 0 |
22,320 | 3.70713 | 0.82765 | 0.72906 | 1.0158 | 83.59 | -0.2267 | 0.013 | 0.2397 | 1,580.413 | 0.180026 | -420.335222 | -420.324869 | -420.323925 | -420.371312 | 37.461 | CN1CC1CC(C)=NO | CC(CC1CN1C)=NO | false | CCC(C)CC1CC1C | C1CN1 | 128.175 | 35.9305 | 0.5406 | 3 | 1 |
38,277 | 3.70973 | 1.7637 | 1.6995 | 2.0219 | 75.43 | -0.2172 | 0.0696 | 0.2868 | 867.7771 | 0.150565 | -401.782064 | -401.776213 | -401.775269 | -401.811821 | 26.155 | C1C2CN1C1C3CC21O3 | C1C2CN1C1C3CC21O3 | true | C1C2CC1C13CC(C1)C23 | C1C2CN1C1C3CC21O3 | 123.155 | 31.072 | -0.1583 | 2 | 0 |
118,326 | 2.51721 | 1.07166 | 0.8067 | 0.6137 | 79.25 | -0.2328 | -0.0085 | 0.2243 | 1,457.854 | 0.170994 | -436.512864 | -436.502895 | -436.501951 | -436.54829 | 36.333 | CCCN(C=O)C(N)=N | CCCN(C=O)C(=N)N | false | CCCC(CC)C(C)C | 129.163 | 34.9751 | -0.25173 | 2 | 2 | |
4,897 | 6.51706 | 1.27879 | 1.0851 | 3.8584 | 56.24 | -0.2175 | 0.0197 | 0.2371 | 1,003.9844 | 0.096017 | -435.782092 | -435.774823 | -435.773879 | -435.813955 | 26.099 | OCC1=CNC(=O)O1 | O=c1[nH]cc(CO)o1 | false | CCC1CCC(C)C1 | O=c1[nH]cco1 | 115.088 | 25.2515 | -0.5398 | 3 | 2 |
129,339 | 5.95911 | 0.9954 | 0.85293 | 6.3272 | 60.37 | -0.2598 | -0.0293 | 0.2305 | 1,229.1122 | 0.077639 | -505.951603 | -505.944084 | -505.943139 | -505.984369 | 26.529 | N=CNC1=NOC(=O)O1 | N=CNc1noc(=O)o1 | false | CCCC1CCC(C)C1 | O=c1ocno1 | 129.075 | 27.4454 | -0.35323 | 5 | 2 |
75,484 | 2.44802 | 1.4672 | 1.10192 | 0.3065 | 92.07 | -0.2131 | 0.0302 | 0.2433 | 1,231.6934 | 0.20677 | -351.176571 | -351.16766 | -351.166716 | -351.209376 | 35.728 | CC1=CCCC2(C)CC12 | CC1=CCCC2(C)CC12 | true | CC1CCCC2(C)CC12 | C1=CC2CC2CC1 | 122.211 | 39.205 | 2.7527 | 0 | 0 |
63,857 | 2.24253 | 1.62455 | 1.27524 | 4.5505 | 80.17 | -0.2574 | -0.0011 | 0.2563 | 1,082.3978 | 0.158633 | -382.046893 | -382.038101 | -382.037157 | -382.07982 | 33.716 | CC1(C)CN2CC12C#N | CC1(C)CN2CC21C#N | false | CCC12CC1CC2(C)C | C1CN2CC12 | 122.171 | 33.698 | 0.60418 | 2 | 0 |
65,447 | 3.81495 | 0.79743 | 0.73824 | 2.2398 | 75.94 | -0.2586 | -0.0378 | 0.2207 | 1,513.1805 | 0.133851 | -418.005178 | -417.995604 | -417.99466 | -418.040756 | 33.28 | CC1(NC1CC=O)C#N | CC1(C#N)NC1CC=O | false | CCCC1CC1(C)CC | C1CN1 | 124.143 | 31.6227 | -0.17052 | 3 | 1 |
47,119 | 3.30237 | 1.26351 | 0.93358 | 2.8254 | 79.84 | -0.2166 | -0.0328 | 0.1837 | 1,187.708 | 0.113096 | -416.79669 | -416.788635 | -416.787691 | -416.829476 | 30.396 | N=C1NC(=CCO1)C#C | C#CC1=CCOC(=N)N1 | false | CCC1CCCC(C)C1 | N=C1NC=CCO1 | 122.127 | 33.7304 | 0.05807 | 2 | 2 |
33,114 | 4.64496 | 0.79748 | 0.71349 | 2.939 | 71.57 | -0.2066 | 0.0288 | 0.2354 | 1,540.0233 | 0.136764 | -455.176715 | -455.16782 | -455.166876 | -455.211012 | 32.411 | NC1=NC(CCO)=CO1 | Nc1nc(CCO)co1 | false | CCCC1CCC(C)C1 | c1cocn1 | 128.131 | 31.7052 | -0.2084 | 4 | 2 |
102,908 | 2.84405 | 0.84126 | 0.73167 | 4.8786 | 70.49 | -0.271 | -0.0075 | 0.2635 | 1,509.6159 | 0.123674 | -434.063502 | -434.053844 | -434.0529 | -434.099333 | 33.071 | OCC(NCC#N)C#N | N#CCNC(C#N)CO | false | CCCCC(CC)CC | 125.131 | 30.1025 | -1.01594 | 4 | 2 | |
7,655 | 3.78346 | 1.6113 | 1.37793 | 5.2257 | 64.77 | -0.2375 | 0.0163 | 0.2537 | 931.7338 | 0.142846 | -401.025687 | -401.017726 | -401.016781 | -401.058228 | 29.933 | NC(=O)C1CC(O)C1 | NC(=O)C1CC(O)C1 | true | CC1CC(C(C)C)C1 | C1CCC1 | 115.132 | 27.9252 | -0.7574 | 2 | 2 |
68,606 | 2.31372 | 1.88784 | 1.48322 | 0.4547 | 74.59 | -0.2534 | 0.084 | 0.3374 | 985.3702 | 0.159209 | -422.989577 | -422.98173 | -422.980786 | -423.021475 | 31.144 | CC12CCC(O1)C21CO1 | CC12CCC(O1)C21CO1 | true | CC12CCC(C1)C21CC1 | C1CC2OC1C21CO1 | 126.155 | 31.195 | 0.7067 | 2 | 0 |
125,901 | 3.91607 | 1.32671 | 1.11464 | 4.0136 | 74.33 | -0.2016 | -0.0055 | 0.1961 | 1,093.3746 | 0.138593 | -417.990791 | -417.983505 | -417.98256 | -418.022728 | 28.366 | CC1CC2=C(N1)C=NO2 | CC1Cc2oncc2N1 | false | CC1CC2CCCC2C1 | c1noc2c1NCC2 | 124.143 | 33.2917 | 1.0311 | 3 | 1 |
123,007 | 3.89288 | 0.64245 | 0.60491 | 2.3984 | 83.94 | -0.2583 | 0.0826 | 0.3409 | 1,936.5412 | 0.204337 | -425.40082 | -425.390227 | -425.389282 | -425.437828 | 37.962 | CC1CC1COCCO | CC1CC1COCCO | true | CCCCCC1CC1C | C1CC1 | 130.187 | 35.1758 | 0.6513 | 2 | 1 |
18,822 | 4.47061 | 2.32859 | 1.92403 | 4.3604 | 56.6 | -0.23 | 0.0041 | 0.2341 | 682.1206 | 0.097679 | -398.576024 | -398.570558 | -398.569613 | -398.605398 | 22.132 | O=C1NC2C3OC1C23 | O=C1NC2C3OC1C23 | true | CC1CC2C3CC1C23 | O=C1NC2C3OC1C23 | 111.1 | 24.0817 | -1.118 | 2 | 1 |
121,930 | 3.59469 | 0.61441 | 0.55486 | 0.0781 | 97.25 | -0.2697 | 0.0909 | 0.3606 | 2,144.3072 | 0.250717 | -353.55932 | -353.547952 | -353.547008 | -353.596815 | 41.603 | CCCCC(C)C1CC1 | CCCCC(C)C1CC1 | true | CCCCC(C)C1CC1 | C1CC1 | 126.243 | 41.413 | 3.2227 | 0 | 0 |
73,255 | 2.38935 | 1.70452 | 1.37862 | 1.4512 | 83.37 | -0.2381 | 0.0221 | 0.2602 | 1,059.6168 | 0.184199 | -387.096536 | -387.088429 | -387.087485 | -387.128851 | 32.234 | CC12COC1CCC=C2 | CC12C=CCCC1OC2 | false | CC12CCCCC1CC2 | C1=CC2COC2CC1 | 124.183 | 36.221 | 1.7415 | 1 | 0 |
131,567 | 7.32234 | 0.65192 | 0.60087 | 3.2688 | 80.04 | -0.2401 | -0.0403 | 0.1998 | 1,738.2992 | 0.100406 | -436.639582 | -436.631147 | -436.630202 | -436.675279 | 28.841 | OCC#CC1=CC=NO1 | OCC#Cc1ccno1 | false | CCCCC1CCCC1 | c1cnoc1 | 123.111 | 30.4668 | 0.0184 | 3 | 1 |
122,584 | 3.65363 | 0.72152 | 0.63181 | 2.5424 | 87.37 | -0.2363 | -0.0169 | 0.2193 | 1,850.3128 | 0.204196 | -388.313108 | -388.302816 | -388.301872 | -388.349582 | 37.068 | CCCCC1CCC1=O | CCCCC1CCC1=O | true | CCCCC1CCC1C | O=C1CCC1 | 126.199 | 37.256 | 2.1557 | 1 | 0 |
24,298 | 3.99824 | 1.59466 | 1.24056 | 2.7858 | 79.53 | -0.1938 | 0.0367 | 0.2305 | 987.6429 | 0.14049 | -380.883286 | -380.876846 | -380.875902 | -380.913958 | 26.601 | C1C2NC2C2=CC=CN12 | c1cc2n(c1)CC1NC21 | false | C1CC2CC3CC3C2C1 | c1cc2n(c1)CC1NC21 | 120.155 | 34.0967 | 0.5146 | 2 | 1 |
70,449 | 2.90892 | 1.2121 | 1.00895 | 1.3204 | 82.76 | -0.2281 | 0.0755 | 0.3036 | 1,260.8498 | 0.182563 | -387.042671 | -387.034083 | -387.033139 | -387.076055 | 33.861 | OC12CC1CC2C1CC1 | OC12CC1CC2C1CC1 | true | CC12CC1CC2C1CC1 | C1CC1C1CC2CC21 | 124.183 | 33.8878 | 1.1673 | 1 | 1 |
6,746 | 5.71841 | 0.77991 | 0.73257 | 2.7115 | 80.48 | -0.2468 | 0.0232 | 0.2701 | 1,623.2417 | 0.185914 | -366.265115 | -366.254779 | -366.253834 | -366.301283 | 35.572 | COC=NCC(C)C | COC=NCC(C)C | true | CCCCCC(C)C | 115.176 | 35.206 | 1.3171 | 2 | 0 | |
117,557 | 2.06172 | 1.12585 | 0.76265 | 1.184 | 89.37 | -0.236 | 0.0469 | 0.2829 | 1,549.0965 | 0.191776 | -367.147501 | -367.137147 | -367.136203 | -367.18323 | 37.977 | CCCC(C#C)N1CC1 | C#CC(CCC)N1CC1 | false | CCCC(CC)C1CC1 | C1CN1 | 123.199 | 39.102 | 1.1039 | 1 | 0 |
124,737 | 3.95781 | 1.10675 | 0.90679 | 13.0246 | 69.23 | -0.1924 | -0.0055 | 0.1869 | 1,241.2342 | 0.123497 | -471.177944 | -471.169698 | -471.168754 | -471.211258 | 30.085 | CC([NH3+])C1=NOC([O-])=N1 | CC([NH3+])c1noc([O-])n1 | false | CC1CCC(C(C)C)C1 | c1ncon1 | 129.119 | 25.0471 | -1.5539 | 4 | 1 |
98,416 | 2.2295 | 1.22732 | 1.08551 | 3.193 | 83.85 | -0.237 | 0.0341 | 0.2711 | 1,305.2889 | 0.192304 | -404.37854 | -404.367723 | -404.366779 | -404.414952 | 38.752 | CNC(=O)C1(C)CC1C | CNC(=O)C1(C)CC1C | true | CCC(C)C1(C)CC1C | C1CC1 | 127.187 | 35.9547 | 0.7785 | 1 | 1 |
95,895 | 3.12112 | 1.11095 | 0.84587 | 6.0415 | 90.3 | -0.2002 | -0.0167 | 0.1835 | 1,367.7276 | 0.172302 | -403.18776 | -403.178874 | -403.17793 | -403.221552 | 32.784 | CN1CCCC(C=O)=C1 | CN1C=C(C=O)CCC1 | false | CCC1CCCC(C)C1 | C1=CNCCC1 | 125.171 | 36.011 | 0.7948 | 2 | 0 |
25,056 | 5.82722 | 1.05809 | 0.89549 | 1.3102 | 67.91 | -0.2874 | -0.1102 | 0.1772 | 1,150.3603 | 0.066675 | -451.603499 | -451.596516 | -451.595572 | -451.635613 | 24.961 | O=C1OC=C(C=N1)C#N | N#Cc1cnc(=O)oc1 | false | CCC1CCC(C)CC1 | O=c1nccco1 | 122.083 | 27.488 | -0.09352 | 4 | 0 |
93,940 | 2.65814 | 1.47133 | 1.19901 | 3.7903 | 71.43 | -0.2379 | 0.0407 | 0.2786 | 1,089.9322 | 0.161689 | -456.390179 | -456.381559 | -456.380615 | -456.423773 | 32.907 | NC(=O)N1CCC(O)C1 | NC(=O)N1CCC(O)C1 | true | CC1CCC(C(C)C)C1 | C1CCNC1 | 130.147 | 31.7802 | -0.8683 | 2 | 2 |
126,926 | 5.16285 | 0.92341 | 0.79161 | 4.396 | 80.57 | -0.225 | -0.0578 | 0.1672 | 1,421.0072 | 0.137297 | -414.201931 | -414.193485 | -414.192541 | -414.236055 | 30.23 | CCNC1=CN=CN=N1 | CCNc1cncnn1 | false | CCCC1CCCCC1 | c1cnncn1 | 124.147 | 33.9907 | 0.3034 | 4 | 1 |
52,567 | 3.90828 | 0.67771 | 0.58174 | 4.0151 | 75.21 | -0.2844 | -0.0517 | 0.2327 | 1,808.4026 | 0.098015 | -436.694837 | -436.685006 | -436.684062 | -436.732982 | 31.659 | CC#CC(=O)OCC#N | CC#CC(=O)OCC#N | true | CCCCC(C)CCC | 123.111 | 30.022 | 0.07648 | 3 | 0 | |
64,961 | 3.14387 | 1.19071 | 0.99004 | 2.0363 | 69.85 | -0.2519 | -0.0455 | 0.2064 | 1,214.9636 | 0.133095 | -458.929271 | -458.920293 | -458.919349 | -458.963804 | 32.077 | CC1(CO1)C(=O)C1CO1 | CC1(C(=O)C2CO2)CO1 | false | CC(C1CC1)C1(C)CC1 | O=C(C1CO1)C1CO1 | 128.127 | 29.104 | -0.2568 | 3 | 0 |
96,925 | 2.50859 | 1.36148 | 1.13731 | 0.5994 | 72.48 | -0.233 | 0.0118 | 0.2448 | 1,143.4407 | 0.13451 | -455.091204 | -455.082113 | -455.081169 | -455.124924 | 33.443 | CN=C1NC2C(O)C12O | CN=C1NC2C(O)C12O | true | CCC1CC2C(C)C12C | N=C1NC2CC12 | 128.131 | 31.2393 | -1.9079 | 3 | 3 |
50,983 | 2.01147 | 1.33196 | 0.92453 | 3.5527 | 79.69 | -0.2586 | 0.0185 | 0.2771 | 1,301.7531 | 0.144835 | -401.892488 | -401.883023 | -401.882079 | -401.92742 | 34.632 | N=COC1(CC#C)CC1 | C#CCC1(OC=N)CC1 | false | CCCC1(CCC)CC1 | C1CC1 | 123.155 | 35.2837 | 1.16597 | 2 | 1 |
61,819 | 3.32884 | 0.9257 | 0.82409 | 2.7747 | 72.69 | -0.2495 | -0.0209 | 0.2286 | 1,412.9561 | 0.155478 | -460.148405 | -460.138383 | -460.137439 | -460.183962 | 36.358 | OC(CC=O)C1(O)CC1 | O=CCC(O)C1(O)CC1 | false | CCCC(C)C1(C)CC1 | C1CC1 | 130.143 | 30.8716 | -0.5388 | 3 | 2 |
109,772 | 2.25679 | 1.16258 | 0.91125 | 1.1341 | 89.94 | -0.2341 | 0.0754 | 0.3095 | 1,454.4515 | 0.226249 | -389.475765 | -389.464468 | -389.463524 | -389.512156 | 41.089 | COC1C(C)C1C(C)C | COC1C(C)C1C(C)C | true | CCC1C(C)C1C(C)C | C1CC1 | 128.215 | 38.289 | 1.9233 | 1 | 0 |
84,646 | 2.75521 | 1.74887 | 1.1787 | 3.4836 | 75.13 | -0.2312 | -0.0116 | 0.2196 | 1,023.2589 | 0.137858 | -417.986885 | -417.979388 | -417.978443 | -418.018678 | 29.729 | OC1C=CC2CN2C1=N | N=C1C(O)C=CC2CN12 | false | CC1CCC2CC2C1C | N=C1CC=CC2CN12 | 124.143 | 33.3675 | -0.42143 | 2 | 2 |
113,068 | 2.09585 | 1.23928 | 0.88318 | 0.6949 | 65.68 | -0.2602 | -0.0459 | 0.2143 | 1,305.2394 | 0.133797 | -496.079118 | -496.069764 | -496.06882 | -496.114384 | 32.931 | OCC1OC(CO)C1=O | O=C1C(CO)OC1CO | false | CCC1CC(CC)C1C | O=C1COC1 | 132.115 | 27.8396 | -1.6925 | 4 | 2 |
97,577 | 3.25377 | 0.68589 | 0.58834 | 0.9896 | 85.1 | -0.2389 | 0.037 | 0.2759 | 1,911.4681 | 0.178585 | -424.189533 | -424.177895 | -424.176951 | -424.22832 | 40.356 | CC(O)C(C)C#CCO | CC(O)C(C)C#CCO | true | CCCCC(C)C(C)C | 128.171 | 35.7066 | -0.001 | 2 | 2 | |
103,152 | 1.90626 | 1.54403 | 1.15828 | 2.1646 | 78.82 | -0.2437 | -0.0262 | 0.2175 | 1,205.091 | 0.179589 | -424.2421 | -424.231865 | -424.230921 | -424.276872 | 37.76 | CCC1(O)C(C)CC1=O | CCC1(O)C(=O)CC1C | false | CCC1(C)C(C)CC1C | O=C1CCC1 | 128.171 | 34.0288 | 0.7364 | 2 | 1 |
58,090 | 2.17642 | 1.39966 | 1.09592 | 6.1394 | 77.67 | -0.2433 | 0.0341 | 0.2774 | 1,224.4944 | 0.193004 | -441.531654 | -441.521384 | -441.52044 | -441.566228 | 39.08 | CC([NH3+])C(C)(C)C([O-])=O | CC([NH3+])C(C)(C)C(=O)[O-] | false | CC(C)C(C)(C)C(C)C | 131.175 | 31.1381 | -1.6071 | 2 | 1 | |
25,750 | 2.81832 | 1.53306 | 0.99909 | 3.1573 | 74.78 | -0.2006 | -0.0219 | 0.1787 | 1,129.6534 | 0.124559 | -437.964229 | -437.956073 | -437.955129 | -437.997226 | 30.467 | CC(=O)C1=C(O)NC=C1 | CC(=O)c1cc[nH]c1O | false | CC(C)C1CCCC1C | c1cc[nH]c1 | 125.127 | 32.462 | 0.9229 | 2 | 2 |
119,258 | 3.15618 | 0.81818 | 0.71181 | 2.1956 | 72.4 | -0.2502 | -0.0274 | 0.2227 | 1,575.1748 | 0.155755 | -460.140029 | -460.129893 | -460.128949 | -460.176536 | 35.185 | OCCC1(CC=O)CO1 | O=CCC1(CCO)CO1 | false | CCCC1(CCC)CC1 | C1CO1 | 130.143 | 31.0668 | -0.2732 | 3 | 1 |
122,070 | 3.14319 | 0.66542 | 0.57651 | 3.8406 | 90.65 | -0.3087 | 0.0358 | 0.3445 | 2,034.3457 | 0.215938 | -368.450501 | -368.439152 | -368.438208 | -368.487939 | 39.991 | CCCCC(CC)C#N | CCCCC(C#N)CC | false | CCCCC(CC)CC | 125.215 | 38.919 | 2.72638 | 1 | 0 | |
10,965 | 2.77062 | 2.54171 | 1.90764 | 2.3627 | 69.69 | -0.242 | 0.0043 | 0.2463 | 778.5067 | 0.130482 | -346.598499 | -346.59154 | -346.590596 | -346.629324 | 27.111 | CC12CC(C=C1)C2=O | CC12C=CC(C1)C2=O | false | CC1C2CCC1(C)C2 | O=C1C2C=CC1C2 | 108.14 | 30.361 | 1.1515 | 1 | 0 |
69,509 | 2.45427 | 1.63775 | 1.3549 | 0.8024 | 75.32 | -0.2294 | 0.0736 | 0.303 | 1,038.9076 | 0.157391 | -422.976257 | -422.967327 | -422.966383 | -423.009014 | 34.849 | CC12CC1(O)C1(O)CC21 | CC12CC1(O)C1(O)CC21 | true | CC12CC1C1(C)CC21C | C1C2C1C1CC21 | 126.155 | 30.7306 | -0.1079 | 2 | 2 |
48,197 | 2.08133 | 1.32053 | 0.8513 | 2.3814 | 82.66 | -0.249 | -0.0303 | 0.2187 | 1,349.3974 | 0.156933 | -385.852509 | -385.843005 | -385.842061 | -385.887874 | 34.227 | O=CC(C#C)C1CCC1 | C#CC(C=O)C1CCC1 | false | CCC(CC)C1CCC1 | C1CCC1 | 122.167 | 35.728 | 1.2348 | 1 | 0 |
128,751 | 6.71837 | 0.72283 | 0.6712 | 5.2695 | 74.16 | -0.2312 | -0.0211 | 0.2101 | 1,603.2258 | 0.112 | -453.922794 | -453.914391 | -453.913447 | -453.957296 | 28.806 | COC=NC1=CON=C1 | COC=Nc1cnoc1 | false | CCCCC1CCCC1 | c1cnoc1 | 126.115 | 31.664 | 0.9808 | 4 | 0 |
78,920 | 4.70319 | 1.30669 | 1.29551 | 0.6325 | 74.62 | -0.2246 | 0.0649 | 0.2895 | 1,032.5605 | 0.148187 | -401.858876 | -401.85157 | -401.850626 | -401.890158 | 29.558 | CC12C3C4C(O)C(C14)N23 | CC12C3C4C(O)C3N1C42 | false | CC1C2C3C1C1C2C31C | C1C2C3C1N1C2C31 | 123.155 | 30.8068 | -0.568 | 2 | 1 |
51,737 | 2.51241 | 1.49799 | 1.08086 | 4.4901 | 76.19 | -0.2334 | 0.0178 | 0.2513 | 1,142.6184 | 0.160221 | -419.195005 | -419.18631 | -419.185366 | -419.228856 | 32.268 | O=CNC1CCC11CN1 | O=CNC1CCC12CN2 | false | CCCC1CCC12CC2 | C1CC2(C1)CN2 | 126.159 | 32.9554 | -0.7632 | 2 | 2 |
97,224 | 3.06551 | 1.35378 | 1.03177 | 2.7217 | 83.07 | -0.2376 | 0.0246 | 0.2622 | 1,207.0543 | 0.172448 | -403.151466 | -403.143 | -403.142056 | -403.184894 | 32.038 | CN=C1OCCC2CC12 | CN=C1OCCC2CC12 | true | CCC1CCCC2CC12 | N=C1OCCC2CC12 | 125.171 | 35.525 | 1.0711 | 2 | 0 |
106,872 | 2.58399 | 1.32999 | 1.01639 | 3.1567 | 70.84 | -0.28 | -0.0081 | 0.2719 | 1,165.4478 | 0.123285 | -437.854333 | -437.845833 | -437.844889 | -437.887941 | 31.084 | OCC12CCC1(O2)C#N | N#CC12CCC1(CO)O2 | false | CCC12CCC1(CC)C2 | C1CC2OC12 | 125.127 | 28.4798 | -0.19612 | 3 | 1 |
132,010 | 2.2979 | 1.81746 | 1.02115 | 5.4521 | 71.46 | -0.2208 | -0.0162 | 0.2046 | 1,076.3746 | 0.112786 | -461.976456 | -461.968459 | -461.967515 | -462.009086 | 29.735 | CC1=C(F)NC=CC1=O | Cc1c(F)[nH]ccc1=O | false | CC1CCCC(C)C1C | O=c1cc[nH]cc1 | 127.118 | 31.7577 | 0.82242 | 1 | 1 |
84,600 | 2.55589 | 1.5811 | 1.21898 | 1.0246 | 83.98 | -0.2286 | 0.0047 | 0.2333 | 1,076.6167 | 0.147462 | -364.763522 | -364.75528 | -364.754336 | -364.795915 | 32.495 | CC1C=CC2NC12C#C | C#CC12NC1C=CC2C | false | CCC12CC1CCC2C | C1=CC2NC2C1 | 119.167 | 36.7917 | 0.5361 | 1 | 1 |
25,732 | 2.76831 | 1.56676 | 1.00377 | 5.4655 | 80.49 | -0.1804 | -0.0225 | 0.158 | 1,116.2943 | 0.126655 | -434.117808 | -434.109773 | -434.108829 | -434.150007 | 31.522 | NC(=[NH2+])C1=C([O-])C=CN1 | NC(=[NH2+])c1[nH]ccc1[O-] | false | CC(C)C1CCCC1C | c1cc[nH]c1 | 125.131 | 30.4605 | -2.4473 | 1 | 3 |
74,049 | 2.81846 | 1.35295 | 0.9514 | 6.0402 | 78.47 | -0.2307 | -0.081 | 0.1497 | 1,209.9118 | 0.135501 | -421.880413 | -421.871986 | -421.871042 | -421.913819 | 31.074 | CC1=CC(=O)C(=O)CC1 | CC1=CC(=O)C(=O)CC1 | true | CC1CCC(C)C(C)C1 | O=C1C=CCCC1=O | 124.139 | 33.005 | 0.8647 | 2 | 0 |
106,497 | 2.35146 | 1.59483 | 1.26061 | 1.6262 | 77.52 | -0.2398 | 0.0712 | 0.311 | 1,110.0845 | 0.182647 | -424.212526 | -424.203762 | -424.202818 | -424.245785 | 34.116 | CCC12CC(CC1O)O2 | CCC12CC(CC1O)O2 | true | CCC12CC(CC1C)C2 | C1CC2CC1O2 | 128.171 | 33.1358 | 0.6887 | 2 | 1 |
90,324 | 2.52489 | 1.67618 | 1.21615 | 3.8307 | 78.83 | -0.2441 | 0.0249 | 0.269 | 1,086.5068 | 0.171897 | -403.134245 | -403.125986 | -403.125042 | -403.166827 | 32.236 | CC1OC2=NCC(C)C12 | CC1CN=C2OC(C)C21 | false | CC1CCC2CC(C)C12 | C1CC2COC2=N1 | 125.171 | 35.503 | 1.0695 | 2 | 0 |
87,568 | 2.72725 | 1.40837 | 1.1892 | 2.787 | 79.16 | -0.2217 | 0.074 | 0.2958 | 1,125.5758 | 0.170111 | -403.079367 | -403.070675 | -403.069731 | -403.112285 | 33.899 | CC1N2CC2C11CC1O | CC1N2CC2C12CC2O | false | CC1CC12C(C)C1CC12 | C1C2N1CC21CC1 | 125.171 | 33.0128 | -0.1763 | 2 | 1 |
35,844 | 3.14265 | 1.13285 | 0.88682 | 0.5926 | 90.01 | -0.2399 | 0.0168 | 0.2567 | 1,335.4885 | 0.183521 | -349.936753 | -349.927943 | -349.926998 | -349.970156 | 34.422 | C#CC1CCC=CCC1 | C#CC1CCC=CCC1 | true | CCC1CCCCCC1 | C1=CCCCCC1 | 120.195 | 39.931 | 2.366 | 0 | 0 |
11,186 | 4.13822 | 1.58615 | 1.38701 | 4.6049 | 59.45 | -0.2723 | 0.0146 | 0.2869 | 881.0578 | 0.096391 | -398.609525 | -398.602547 | -398.601602 | -398.641065 | 25.53 | O=C1NC(CO1)C#C | C#CC1COC(=O)N1 | false | CCC1CCC(C)C1 | O=C1NCCO1 | 111.1 | 27.1047 | -0.272 | 2 | 1 |
17,206 | 4.35582 | 1.76663 | 1.55096 | 1.7187 | 71.38 | -0.239 | 0.0733 | 0.3123 | 874.0302 | 0.154702 | -347.751229 | -347.744395 | -347.743451 | -347.782251 | 27.028 | C1CC11CC2OCC12 | C1OC2CC3(CC3)C12 | false | C1CC2C1CC21CC1 | C1OC2CC3(CC3)C12 | 110.156 | 29.514 | 1.1853 | 1 | 0 |
54,333 | 2.34013 | 1.48211 | 1.04184 | 2.1797 | 69.66 | -0.2554 | -0.0472 | 0.2082 | 1,140.746 | 0.135955 | -455.163889 | -455.155068 | -455.154124 | -455.197756 | 32.426 | NC(=O)C1(CC=O)CN1 | NC(=O)C1(CC=O)CN1 | true | CCCC1(C(C)C)CC1 | C1CN1 | 128.131 | 30.6091 | -1.5973 | 3 | 2 |
48,607 | 2.42998 | 1.51861 | 1.12464 | 2.098 | 72.99 | -0.2577 | -0.0498 | 0.2079 | 1,080.4895 | 0.10945 | -420.519927 | -420.511714 | -420.51077 | -420.55349 | 30.183 | O=CC12CC(O1)C2C#C | C#CC1C2CC1(C=O)O2 | false | CCC1C2CC1(CC)C2 | C1C2CC1O2 | 122.123 | 30.608 | -0.024 | 2 | 0 |
54,148 | 2.38893 | 1.38898 | 1.15907 | 2.1952 | 75.62 | -0.2401 | 0.025 | 0.2651 | 1,174.6761 | 0.167447 | -440.321554 | -440.311017 | -440.310073 | -440.356536 | 38.659 | CC1(C)OC1(C)C(N)=O | CC1(C)OC1(C)C(N)=O | true | CC(C)C1(C)CC1(C)C | C1CO1 | 129.159 | 32.7634 | 0.0392 | 2 | 1 |
46,721 | 3.11974 | 1.7213 | 1.27715 | 0.9564 | 68.63 | -0.2374 | -0.0324 | 0.2049 | 956.02 | 0.126188 | -437.826935 | -437.820144 | -437.8192 | -437.859608 | 26.249 | O=C1COC2C3NC2C13 | O=C1COC2C3NC2C13 | true | CC1CCC2C3CC2C13 | O=C1COC2C3NC2C13 | 125.127 | 28.9487 | -1.0755 | 3 | 1 |
75,550 | 2.47632 | 1.38905 | 0.96047 | 0.6494 | 91.05 | -0.2325 | 0.0245 | 0.2571 | 1,275.1095 | 0.182709 | -349.948605 | -349.939549 | -349.938605 | -349.982103 | 35.227 | CC1=CCCCC1C#C | C#CC1CCCC=C1C | false | CCC1CCCCC1C | C1=CCCCC1 | 120.195 | 39.931 | 2.366 | 0 | 0 |
124,593 | 3.84369 | 1.05673 | 0.90265 | 2.9561 | 81.71 | -0.2457 | 0.019 | 0.2647 | 1,364.9368 | 0.171428 | -399.376381 | -399.367003 | -399.366059 | -399.411223 | 33.956 | CC(C)N1C=NC(C)=N1 | Cc1ncn(C(C)C)n1 | false | CC1CCC(C(C)C)C1 | c1nc[nH]n1 | 125.175 | 35.144 | 1.16742 | 3 | 0 |
39,634 | 4.18263 | 0.90782 | 0.86139 | 0.152 | 93.46 | -0.2215 | 0.0307 | 0.2522 | 1,476.1444 | 0.208152 | -351.165264 | -351.156662 | -351.155718 | -351.199136 | 33.251 | C1CC(C1)C1=CCCC1 | C1=C(C2CCC2)CCC1 | false | C1CCC(C2CCC2)C1 | C1=C(C2CCC2)CCC1 | 122.211 | 39.275 | 2.8968 | 0 | 0 |
132,730 | 2.38425 | 1.78488 | 1.03378 | 2.794 | 73.36 | -0.2607 | -0.0339 | 0.2268 | 1,095.1642 | 0.124081 | -442.110148 | -442.101911 | -442.100967 | -442.143282 | 29.854 | CC1=C(C)C(F)=NC=N1 | Cc1ncnc(F)c1C | false | CC1CCCC(C)C1C | c1cncnc1 | 126.134 | 31.464 | 1.23254 | 2 | 0 |
26,957 | 3.1317 | 1.27414 | 0.96708 | 2.6014 | 72.55 | -0.209 | 0.018 | 0.227 | 1,181.9269 | 0.1247 | -437.88291 | -437.874739 | -437.873795 | -437.916364 | 29.89 | NC1=C(C=CO1)C1CO1 | Nc1occc1C1CO1 | false | CC1CCCC1C1CC1 | c1cc(C2CO2)co1 | 125.127 | 31.8134 | 0.9331 | 3 | 1 |
39,770 | 2.99962 | 1.79775 | 1.45992 | 1.6423 | 77.7 | -0.2364 | 0.0822 | 0.3186 | 955.0337 | 0.16103 | -385.812983 | -385.806208 | -385.805264 | -385.843691 | 28.975 | C1C2C1C1OC2C11CC1 | C1C2C1C1OC2C12CC2 | false | C1C2C1C1CC2C12CC2 | C1C2C1C1OC2C12CC2 | 122.167 | 31.925 | 1.1837 | 1 | 0 |
58,339 | 1.95253 | 1.42624 | 0.92107 | 1.1978 | 76.51 | -0.2544 | -0.0464 | 0.208 | 1,310.0713 | 0.168379 | -440.338066 | -440.327692 | -440.326748 | -440.373626 | 37.561 | CC(C)C(C=O)C(N)=O | CC(C)C(C=O)C(N)=O | true | CCC(C(C)C)C(C)C | 129.159 | 33.5864 | -0.0572 | 2 | 1 | |
105,259 | 1.87117 | 1.46723 | 1.02028 | 1.7079 | 82.44 | -0.246 | 0.0746 | 0.3207 | 1,299.2611 | 0.192743 | -404.303888 | -404.293838 | -404.292894 | -404.339397 | 36.787 | CCC1(NC1C)C1CO1 | CCC1(C2CO2)NC1C | false | CCC1(C2CC2)CC1C | C1NC1C1CO1 | 127.187 | 35.3597 | 0.5257 | 2 | 1 |
74,005 | 2.40986 | 1.54253 | 1.15925 | 0.2621 | 93.69 | -0.2106 | 0.0284 | 0.2389 | 1,196.911 | 0.205992 | -351.156631 | -351.147581 | -351.146637 | -351.189735 | 35.719 | CC1=C2CCC2(C)CC1 | CC1=C2CCC2(C)CC1 | true | CC1CCC2(C)CCC12 | C1=C2CCC2CC1 | 122.211 | 39.275 | 2.8968 | 0 | 0 |
19,423 | 4.25016 | 2.03282 | 1.64086 | 1.4103 | 66.58 | -0.2429 | -0.0044 | 0.2385 | 788.9177 | 0.12028 | -362.614242 | -362.608084 | -362.607139 | -362.644302 | 24.704 | C1OC11C=CC2NC12 | C1=CC2(CO2)C2NC12 | false | C1CC2(CC2)C2CC12 | C1=CC2(CO2)C2NC12 | 109.128 | 28.5347 | -0.3344 | 2 | 1 |
109,831 | 2.05375 | 1.22148 | 0.91536 | 3.9043 | 72.98 | -0.2648 | -0.0062 | 0.2585 | 1,327.2768 | 0.15717 | -460.161115 | -460.151179 | -460.150235 | -460.196958 | 34.833 | CC1C(CO)C1OC=O | CC1C(CO)C1OC=O | true | CCCC1C(C)C1CC | C1CC1 | 130.143 | 30.6768 | -0.2138 | 3 | 1 |
71,906 | 2.99239 | 1.61898 | 1.57357 | 0.1356 | 87.58 | -0.2681 | 0.081 | 0.349 | 1,013.0939 | 0.209806 | -351.180363 | -351.17321 | -351.172266 | -351.211165 | 31.414 | CC12CC3CC(C1)C3C2 | CC12CC3CC(C1)C3C2 | true | CC12CC3CC(C1)C3C2 | C1C2CC3CC1C3C2 | 122.211 | 37.045 | 2.4425 | 0 | 0 |
73,512 | 2.92097 | 1.7682 | 1.36092 | 3.8931 | 79.95 | -0.2315 | 0.002 | 0.2336 | 992.734 | 0.160812 | -382.013182 | -382.005672 | -382.004728 | -382.044614 | 30.398 | CC12CCN=C1N1CC21 | CC12CCN=C1N1CC12 | false | CC12CCCC1C1CC12 | C1CC2C(=N1)N1CC21 | 122.171 | 35.52 | 0.4927 | 2 | 0 |
64,207 | 2.49151 | 1.17668 | 1.0128 | 0.0906 | 92.85 | -0.2577 | 0.0831 | 0.3408 | 1,360.8396 | 0.228544 | -352.342916 | -352.333112 | -352.332168 | -352.37723 | 38.409 | CC1(C)CCC1C1CC1 | CC1(C)CCC1C1CC1 | true | CC1(C)CCC1C1CC1 | C1CC(C2CC2)C1 | 124.227 | 39.229 | 2.8326 | 0 | 0 |
128,563 | 6.95403 | 0.88207 | 0.78673 | 3.782 | 78.83 | -0.2196 | 0.0004 | 0.22 | 1,387.8209 | 0.112366 | -416.780407 | -416.771946 | -416.771002 | -416.81373 | 30.916 | COC1=CC(=NN1)C#C | C#Cc1cc(OC)[nH]n1 | false | CCC1CCC(CC)C1 | c1cn[nH]c1 | 122.127 | 33.0747 | 0.3996 | 2 | 1 |
20,938 | 7.50616 | 1.09331 | 0.96887 | 4.5497 | 64.28 | -0.2192 | -0.0303 | 0.1889 | 1,162.166 | 0.118937 | -395.951483 | -395.943893 | -395.942949 | -395.984033 | 27.039 | CCNC1=CON=N1 | CCNc1conn1 | false | CCCC1CCCC1 | c1conn1 | 113.12 | 28.4617 | 0.5014 | 4 | 1 |
64,402 | 2.37202 | 1.60628 | 1.28845 | 3.085 | 71.3 | -0.2462 | -0.0314 | 0.2149 | 1,065.62 | 0.156735 | -460.173364 | -460.16405 | -460.163106 | -460.207557 | 33.784 | CC1(C)OCOC1C=O | CC1(C)OCOC1C=O | true | CCC1CCCC1(C)C | C1COCO1 | 130.143 | 30.968 | 0.3368 | 3 | 0 |
6,016 | 2.52563 | 1.70063 | 1.37297 | 3.9474 | 78.12 | -0.3089 | 0.0436 | 0.3525 | 1,042.4395 | 0.186539 | -329.159039 | -329.149098 | -329.148154 | -329.192994 | 36.795 | CC(C)C(C)(C)C#N | CC(C)C(C)(C)C#N | true | CCC(C)(C)C(C)C | 111.188 | 34.232 | 2.19218 | 1 | 0 | |
98,217 | 2.68381 | 1.18561 | 0.84609 | 4.4252 | 78.95 | -0.2468 | 0.0121 | 0.2589 | 1,379.7196 | 0.170845 | -436.509254 | -436.499216 | -436.498272 | -436.545027 | 36.885 | CCC(=N)N(C)C(N)=O | CCC(=N)N(C)C(N)=O | true | CCC(C)C(C)C(C)C | 129.163 | 35.3641 | 0.38417 | 2 | 2 | |
119,809 | 5.68373 | 0.75749 | 0.67958 | 3.7106 | 83.47 | -0.2258 | 0.005 | 0.2307 | 1,678.103 | 0.171427 | -399.370201 | -399.360735 | -399.359791 | -399.405638 | 34.243 | CCCC1=NCC(=N)N1 | CCCC1=NCC(=N)N1 | true | CCCC1CCC(C)C1 | N=C1CN=CN1 | 125.175 | 38.0724 | 0.76547 | 2 | 2 |
43,003 | 2.31608 | 1.69724 | 1.30981 | 6.1918 | 69.4 | -0.256 | -0.0458 | 0.2101 | 992.3542 | 0.114186 | -416.817887 | -416.810438 | -416.809493 | -416.850233 | 27.878 | O=C1C2NC2CC1C#N | N#CC1CC2NC2C1=O | false | CCC1CC2CC2C1C | O=C1CCC2NC12 | 122.127 | 29.4387 | -0.56062 | 3 | 1 |
10,395 | 2.43629 | 1.83701 | 1.3121 | 3.3165 | 70.52 | -0.2352 | 0.0698 | 0.305 | 1,025.2455 | 0.176048 | -386.113493 | -386.10441 | -386.103466 | -386.147248 | 32.852 | CCC1(CO)COC1 | CCC1(CO)COC1 | true | CCC1(CC)CCC1 | C1COC1 | 116.16 | 30.6288 | 0.4053 | 2 | 1 |
41,246 | 2.90335 | 2.07421 | 1.68822 | 1.8122 | 77.8 | -0.2378 | 0.0763 | 0.3141 | 875.3478 | 0.162716 | -385.809115 | -385.803052 | -385.802108 | -385.839085 | 26.82 | C1OC23CC4C(CC24)C13 | C1OC23CC4C(CC42)C13 | false | C1CC23CC4C(CC42)C13 | C1OC23CC4C(CC42)C13 | 122.167 | 31.877 | 1.0412 | 1 | 0 |
66,883 | 2.64137 | 1.95985 | 1.39885 | 3.141 | 76.59 | -0.2158 | -0.0099 | 0.2059 | 949.9323 | 0.136449 | -384.688574 | -384.681236 | -384.680292 | -384.720114 | 29.091 | CC12C3C=CC(C13)C2=O | CC12C(=O)C3C=CC1C32 | false | CC1C2CCC3C2C13C | O=C1C2C=CC3C1C23 | 120.151 | 32.724 | 1.0074 | 1 | 0 |
27,765 | 2.15757 | 1.96224 | 1.04758 | 2.9342 | 73.67 | -0.1702 | 0.0481 | 0.2183 | 1,091.7152 | 0.12669 | -434.06627 | -434.058301 | -434.057357 | -434.098873 | 29.992 | NC1=NC(O)=C2CCN12 | Nc1nc(O)c2n1CC2 | false | CC1CC(C)C2CCC12 | c1ncn2c1CC2 | 125.131 | 32.0082 | -0.273 | 4 | 2 |
38,909 | 3.45921 | 1.48063 | 1.1695 | 1.4994 | 85.09 | -0.2232 | 0.0194 | 0.2426 | 1,090.2209 | 0.174837 | -366.004211 | -365.997184 | -365.99624 | -366.035507 | 29.195 | C1CC2CC3NC3C2=C1 | C1=C2C(CC1)CC1NC21 | false | C1CC2CC3CC3C2C1 | C1=C2C(CC1)CC1NC21 | 121.183 | 36.1357 | 1.0669 | 1 | 1 |
96,806 | 2.32882 | 1.42978 | 0.9182 | 2.3279 | 73.2 | -0.2563 | -0.0145 | 0.2417 | 1,234.8641 | 0.136107 | -455.198131 | -455.189313 | -455.188369 | -455.232258 | 31.985 | CN=C1NC(=O)CC1O | CN=C1NC(=O)CC1O | true | CCC1CC(C)CC1C | N=C1CCC(=O)N1 | 128.131 | 32.1255 | -1.1045 | 3 | 2 |
63,415 | 3.50781 | 1.05825 | 1.00576 | 3.2247 | 78.45 | -0.2356 | -0.0328 | 0.2028 | 1,265.462 | 0.156151 | -423.047417 | -423.038084 | -423.03714 | -423.081887 | 34.341 | CC1(C)OC(C=O)C=C1 | CC1(C)C=CC(C=O)O1 | false | CCC1CCC(C)(C)C1 | C1=CCOC1 | 126.155 | 34.156 | 0.9189 | 2 | 0 |
76,945 | 2.83987 | 1.10021 | 0.99865 | 1.6079 | 75.63 | -0.2552 | -0.0417 | 0.2135 | 1,250.7317 | 0.144013 | -439.096281 | -439.086363 | -439.085419 | -439.131265 | 34.68 | CC1N(C=O)C1(C)C=O | CC1N(C=O)C1(C)C=O | true | CCC1C(C)C1(C)CC | C1CN1 | 127.143 | 31.834 | -0.1955 | 2 | 0 |
124,026 | 4.5473 | 1.36755 | 1.14033 | 3.3091 | 68.44 | -0.2626 | -0.0004 | 0.2622 | 1,014.0859 | 0.103149 | -432.816043 | -432.80942 | -432.808476 | -432.847437 | 24.725 | C1OC11CN2N=CN=C12 | c1nc2n(n1)CC21CO1 | false | C1CC2CC3(CC3)C2C1 | c1nc2n(n1)CC21CO1 | 123.115 | 27.652 | -0.4828 | 4 | 0 |
27,731 | 2.25139 | 1.49677 | 0.90473 | 5.3814 | 81.27 | -0.2037 | -0.0347 | 0.169 | 1,235.3282 | 0.123786 | -437.938678 | -437.929956 | -437.929012 | -437.972137 | 31.878 | CC1=C(OC(N)=C1)C=O | Cc1cc(N)oc1C=O | false | CCC1CC(C)CC1C | c1ccoc1 | 125.127 | 33.2449 | 0.98272 | 3 | 1 |
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