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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
34,692 | 4.08965 | 1.49065 | 1.37482 | 1.3682 | 75.65 | -0.2308 | 0.0489 | 0.2797 | 947.0144 | 0.12551 | -363.513377 | -363.506809 | -363.505865 | -363.544234 | 27.089 | C#CC1C2C3C2N2C3C12 | C#CC1C2C3C2N2C1C32 | false | CCC1C2C3C2C2C1C32 | C1C2C3C2N2C1C32 | 117.151 | 32.506 | -0.0696 | 1 | 0 |
82,934 | 2.22243 | 1.87248 | 1.50478 | 1.6724 | 73.77 | -0.2311 | 0.0797 | 0.3108 | 987.7227 | 0.159399 | -422.981851 | -422.973956 | -422.973011 | -423.013644 | 31.901 | CC12C(O)C1OC1CC21 | CC12C(O)C1OC1CC12 | false | CC1C2CC3CC3C12C | C1C2OC3CC3C12 | 126.155 | 30.8818 | 0.1545 | 2 | 1 |
103,665 | 2.72484 | 1.20989 | 0.99504 | 3.9729 | 72.25 | -0.2699 | -0.0035 | 0.2664 | 1,222.0621 | 0.146339 | -439.080499 | -439.071314 | -439.07037 | -439.114829 | 33.665 | CC1(CO)CC(O1)C#N | CC1(CO)CC(C#N)O1 | false | CCC1CC(C)(CC)C1 | C1COC1 | 127.143 | 30.5938 | 0.04988 | 3 | 1 |
51,924 | 6.61611 | 0.47144 | 0.45817 | 1.1343 | 85.05 | -0.2364 | -0.0306 | 0.2058 | 2,305.7985 | 0.145831 | -401.899471 | -401.889557 | -401.888612 | -401.937457 | 33.447 | O=CCCC#CC1CN1 | O=CCCC#CC1CN1 | true | CCCCCCC1CC1 | C1CN1 | 123.155 | 34.8647 | -0.0593 | 2 | 1 |
21,606 | 3.4994 | 2.36568 | 1.41292 | 3.3535 | 64.75 | -0.2184 | -0.0716 | 0.1469 | 792.0501 | 0.084171 | -410.78883 | -410.782166 | -410.781222 | -410.819473 | 25.403 | NC1=CON=NC1=N | N=c1nnocc1N | false | CC1CCCCC1C | N=c1cconn1 | 112.092 | 24.5651 | -0.86873 | 5 | 2 |
124,370 | 5.16597 | 1.00269 | 0.84414 | 4.3149 | 65.61 | -0.261 | -0.0298 | 0.2311 | 1,284.6604 | 0.100949 | -470.035767 | -470.027643 | -470.026698 | -470.069833 | 28.093 | CC(=O)NC1=NOC=N1 | CC(=O)Nc1ncon1 | false | CC(C)CC1CCCC1 | c1ncon1 | 127.103 | 28.6017 | 0.028 | 4 | 1 |
95,044 | 2.12323 | 1.94428 | 1.21897 | 3.6401 | 78.34 | -0.2416 | 0.0347 | 0.2763 | 1,072.6714 | 0.173091 | -403.197411 | -403.189293 | -403.188349 | -403.229941 | 31.833 | CC1CCC2NC(=O)C12 | CC1CCC2NC(=O)C12 | true | CC1CCC2CC(C)C12 | O=C1NC2CCCC12 | 125.171 | 33.8187 | 0.5309 | 1 | 1 |
33,440 | 2.19506 | 2.0164 | 1.18443 | 4.3629 | 67.31 | -0.293 | -0.031 | 0.262 | 976.4552 | 0.088806 | -415.544718 | -415.537409 | -415.536465 | -415.576592 | 27.185 | N#CC1(C#N)C2CC1O2 | N#CC1(C#N)C2CC1O2 | true | CCC1(CC)C2CC1C2 | C1C2CC1O2 | 120.111 | 26.937 | 0.19106 | 3 | 0 |
102,972 | 2.10996 | 1.11682 | 0.87387 | 4.6711 | 71.26 | -0.2524 | -0.0394 | 0.213 | 1,380.4884 | 0.144046 | -476.204467 | -476.194188 | -476.193243 | -476.241247 | 34.454 | COC(COC=N)C=O | COC(C=O)COC=N | false | CCCCC(CC)CC | 131.131 | 31.5967 | -0.17603 | 4 | 1 | |
102,737 | 1.97713 | 1.2519 | 0.84528 | 3.3656 | 76.7 | -0.2531 | 0.0186 | 0.2717 | 1,390.8421 | 0.15855 | -419.183491 | -419.173776 | -419.172831 | -419.219041 | 34.802 | NCC(OC1CC1)C#N | N#CC(CN)OC1CC1 | false | CCC(CC)CC1CC1 | C1CC1 | 126.159 | 32.5624 | 0.01628 | 3 | 1 |
1,758 | 4.66897 | 1.9302 | 1.72235 | 1.7059 | 63.89 | -0.2399 | 0.0503 | 0.2902 | 774.6689 | 0.122406 | -308.46776 | -308.459917 | -308.458973 | -308.49906 | 29.11 | CC1(CC1O)C#C | C#CC1(C)CC1O | false | CCC1(C)CC1C | C1CC1 | 96.129 | 27.5638 | 0.3905 | 1 | 1 |
99,416 | 1.72931 | 1.4608 | 1.29074 | 3.9936 | 70.53 | -0.3621 | -0.0386 | 0.3235 | 1,109.9099 | 0.099164 | -395.746657 | -395.737282 | -395.736338 | -395.780995 | 32.202 | CCC(C#N)(C#N)C#N | CCC(C#N)(C#N)C#N | true | CCC(CC)(CC)CC | 119.127 | 29.563 | 0.95354 | 3 | 0 | |
1,931 | 3.41345 | 2.89401 | 2.14953 | 1.0365 | 64.6 | -0.2387 | 0.0827 | 0.3214 | 701.3287 | 0.147743 | -309.692993 | -309.68579 | -309.684845 | -309.723541 | 27.719 | CC12CC1(O)CC2 | CC12CCC1(O)C2 | false | CC12CCC1(C)C2 | C1CC2CC12 | 98.145 | 26.9078 | 0.9213 | 1 | 1 |
81,564 | 4.32872 | 1.07663 | 1.00573 | 3.368 | 77.21 | -0.2301 | 0.044 | 0.274 | 1,241.0897 | 0.159881 | -419.176278 | -419.167822 | -419.166877 | -419.209308 | 32.685 | CC1C2CC1N2C(N)=O | CC1C2CC1N2C(N)=O | true | CC(C)C1C2CC1C2C | C1C2CC1N2 | 126.159 | 32.7794 | 0.1577 | 1 | 1 |
46,059 | 3.29359 | 1.20191 | 0.99524 | 3.6306 | 71.77 | -0.2517 | 0.006 | 0.2577 | 1,203.1641 | 0.149492 | -439.106894 | -439.098984 | -439.09804 | -439.13997 | 29.653 | O=C1CCC(O1)C1CN1 | O=C1CCC(C2CN2)O1 | false | CC1CCC(C2CC2)C1 | O=C1CCC(C2CN2)O1 | 127.143 | 30.9047 | -0.3362 | 3 | 1 |
57,862 | 2.25396 | 1.36701 | 0.97784 | 5.0862 | 70.6 | -0.2712 | -0.01 | 0.2613 | 1,223.1887 | 0.134172 | -455.175934 | -455.165934 | -455.16499 | -455.211455 | 34.444 | CN(C)C(=O)C(O)C#N | CN(C)C(=O)C(O)C#N | true | CCC(C)C(C)C(C)C | 128.131 | 30.3138 | -1.04092 | 3 | 1 | |
105,617 | 1.98072 | 1.45388 | 1.18063 | 4.4339 | 75.82 | -0.2564 | 0.0155 | 0.2719 | 1,168.3561 | 0.159433 | -419.192745 | -419.183319 | -419.182375 | -419.227315 | 34.432 | CC1CNC1(CO)C#N | CC1CNC1(C#N)CO | false | CCC1(CC)CCC1C | C1CNC1 | 126.159 | 32.5965 | -0.51962 | 3 | 2 |
215 | 6.06065 | 5.83683 | 2.97332 | 2.1103 | 53.03 | -0.2518 | -0.0225 | 0.2293 | 432.2254 | 0.088683 | -248.211932 | -248.207665 | -248.206721 | -248.239325 | 16.093 | C1=CC=NC=C1 | c1ccncc1 | false | C1CCCCC1 | c1ccncc1 | 79.102 | 24.237 | 1.0816 | 1 | 0 |
3,756 | 3.91657 | 3.29111 | 1.82934 | 2.6165 | 63.26 | -0.228 | 0.0294 | 0.2575 | 692.9022 | 0.126405 | -304.728655 | -304.721661 | -304.720717 | -304.759781 | 24.677 | CN1N=CC=C1C | Cc1ccnn1C | false | CC1CCCC1C | c1cn[nH]c1 | 96.133 | 27.945 | 0.72852 | 2 | 0 |
49,183 | 3.86162 | 1.32713 | 1.17526 | 3.619 | 79.97 | -0.2416 | -0.0543 | 0.1873 | 1,061.5963 | 0.137657 | -384.6768 | -384.669985 | -384.669041 | -384.708107 | 27.37 | O=CC1=CC2CC3C2C13 | O=CC1=CC2CC3C1C23 | false | CCC1CC2CC3C1C23 | C1=CC2C3CC1C23 | 120.151 | 32.724 | 1.0074 | 1 | 0 |
76,221 | 2.67452 | 1.49178 | 1.19846 | 2.264 | 80.64 | -0.2275 | 0.0103 | 0.2378 | 1,126.6418 | 0.170865 | -403.141552 | -403.132715 | -403.131771 | -403.174468 | 34.395 | CC1=CC2NC2(C)C1O | CC1=CC2NC2(C)C1O | true | CC1CC2CC2(C)C1C | C1=CC2NC2C1 | 125.171 | 35.0925 | 0.0377 | 2 | 2 |
1,062 | 6.87706 | 1.90268 | 1.62971 | 3.33 | 62.72 | -0.2162 | 0.0365 | 0.2527 | 778.6349 | 0.127344 | -304.745635 | -304.738997 | -304.738053 | -304.776487 | 24.269 | CCC1=CNC=N1 | CCc1c[nH]cn1 | false | CCC1CCCC1 | c1c[nH]cn1 | 96.133 | 27.9657 | 0.9721 | 1 | 1 |
36,698 | 4.85958 | 0.79274 | 0.75157 | 5.6677 | 77.11 | -0.236 | 0.0284 | 0.2644 | 1,497.1737 | 0.149088 | -398.07825 | -398.069913 | -398.068969 | -398.112094 | 30.898 | N#CCNC1CC2NC12 | N#CCNC1CC2NC12 | true | CCCCC1CC2CC12 | C1CC2NC12 | 123.159 | 32.7324 | -0.78772 | 3 | 2 |
84,673 | 2.62296 | 1.84858 | 1.46083 | 1.9384 | 78.59 | -0.2376 | 0.0101 | 0.2477 | 961.4563 | 0.162065 | -385.863702 | -385.856482 | -385.855538 | -385.895093 | 29.684 | OC1C=CC2CC3C2C13 | OC1C=CC2CC3C1C23 | false | CC1CCC2CC3C1C23 | C1=CC2CC3C(C1)C23 | 122.167 | 33.7238 | 0.7992 | 1 | 1 |
6,304 | 3.51617 | 1.18767 | 1.06385 | 3.8762 | 67.16 | -0.2652 | 0.0072 | 0.2724 | 1,154.8832 | 0.128739 | -379.974805 | -379.965453 | -379.964509 | -380.010348 | 31.63 | CC(NC(C)=O)C#N | CC(=O)NC(C)C#N | false | CCC(C)CC(C)C | 112.132 | 28.8917 | 0.03458 | 2 | 1 | |
63,287 | 1.90112 | 1.6325 | 1.10028 | 2.9572 | 82.44 | -0.2386 | -0.0228 | 0.2158 | 1,180.7048 | 0.155506 | -385.873307 | -385.863705 | -385.862761 | -385.907452 | 36.284 | CC1(C)CC(=O)C1C#C | C#CC1C(=O)CC1(C)C | false | CCC1C(C)CC1(C)C | O=C1CCC1 | 122.167 | 35.728 | 1.2348 | 1 | 0 |
10,115 | 2.69525 | 1.5134 | 1.10273 | 3.173 | 65.63 | -0.2709 | 0.0108 | 0.2816 | 1,072.6397 | 0.11622 | -399.746769 | -399.737843 | -399.736899 | -399.781024 | 30.85 | OCC(OC=N)C#C | C#CC(CO)OC=N | false | CCCC(CC)CC | 113.116 | 29.5755 | -0.39583 | 3 | 2 | |
74,988 | 2.91247 | 1.56196 | 1.15962 | 4.2451 | 75.57 | -0.2323 | -0.0524 | 0.1799 | 1,069.1854 | 0.136407 | -421.841801 | -421.833888 | -421.832944 | -421.874583 | 29.267 | CC1=CC2COC2C1=O | CC1=CC2COC2C1=O | true | CC1CC2CCC2C1C | O=C1C=CC2COC12 | 124.139 | 31.994 | 0.5304 | 2 | 0 |
100,226 | 2.04889 | 1.27319 | 1.19047 | 3.2797 | 77.68 | -0.2682 | 0.0167 | 0.2849 | 1,203.6724 | 0.143361 | -401.916042 | -401.905586 | -401.904642 | -401.951446 | 37.147 | COC(C)(CC#C)C#N | C#CCC(C)(C#N)OC | false | CCCC(C)(CC)CC | 123.155 | 34.477 | 0.93838 | 2 | 0 | |
1,494 | 6.26275 | 1.44102 | 1.27609 | 3.6583 | 62.42 | -0.2566 | -0.0238 | 0.2328 | 937.9822 | 0.111771 | -324.573795 | -324.5657 | -324.564756 | -324.607477 | 27.757 | CCNC(=O)C#C | C#CC(=O)NCC | false | CCCC(C)CC | 97.117 | 27.5167 | -0.2443 | 1 | 1 | |
5,296 | 5.25966 | 1.61943 | 1.2382 | 2.7114 | 56.61 | -0.2529 | -0.0254 | 0.2274 | 880.8911 | 0.085618 | -414.725688 | -414.718937 | -414.717992 | -414.756946 | 24.212 | NC(=O)C1=COC=N1 | NC(=O)c1cocn1 | false | CC(C)C1CCCC1 | c1cocn1 | 112.088 | 25.0209 | -0.2265 | 3 | 1 |
25,214 | 2.64115 | 1.77347 | 1.06102 | 5.0857 | 74.7 | -0.2467 | -0.1001 | 0.1467 | 1,023.7085 | 0.090933 | -452.781703 | -452.774476 | -452.773532 | -452.814826 | 26.281 | O=C1NC=CN=CC1=O | O=c1cncc[nH]c1=O | false | CC1CCCCCC1C | O=c1cncc[nH]c1=O | 124.099 | 31.1277 | -0.8699 | 3 | 1 |
107,874 | 2.56061 | 1.56516 | 1.11357 | 2.9288 | 79.86 | -0.2225 | 0.0635 | 0.286 | 1,144.7234 | 0.170488 | -403.044088 | -403.035568 | -403.034624 | -403.077154 | 32.774 | CC1C2N3CC2(CO)C13 | CC1C2N3CC2(CO)C13 | true | CCC12CC3C1C(C)C32 | C1C2C3CN2C13 | 125.171 | 32.9648 | -0.3188 | 2 | 1 |
15,880 | 2.25336 | 2.23782 | 1.2746 | 5.4813 | 61.35 | -0.2374 | -0.0116 | 0.2258 | 942.2932 | 0.128391 | -420.859056 | -420.850624 | -420.84968 | -420.89223 | 30.253 | OC1CC(O)C1C=O | O=CC1C(O)CC1O | false | CCC1C(C)CC1C | C1CCC1 | 116.116 | 26.1846 | -1.073 | 3 | 2 |
18,539 | 3.88125 | 2.20194 | 1.6437 | 3.5256 | 66.14 | -0.2442 | 0.0022 | 0.2465 | 780.4866 | 0.121253 | -362.686891 | -362.680749 | -362.679804 | -362.717154 | 23.987 | O=C1CC2C=CCN12 | O=C1CC2C=CCN12 | true | CC1CC2CCCC12 | O=C1CC2C=CCN12 | 109.128 | 29.258 | 0.1571 | 1 | 0 |
124,852 | 3.60078 | 1.27902 | 1.02629 | 3.8983 | 78.22 | -0.2332 | 0.0022 | 0.2354 | 1,166.5223 | 0.149124 | -398.124063 | -398.116062 | -398.115118 | -398.156839 | 30.699 | CC1(CC1)C1=CNN=N1 | CC1(c2c[nH]nn2)CC1 | false | CC1(C2CCCC2)CC1 | c1[nH]nnc1C1CC1 | 123.159 | 32.9687 | 0.8562 | 2 | 1 |
76,353 | 1.93407 | 1.40446 | 1.19506 | 4.571 | 84.03 | -0.2589 | 0.0112 | 0.27 | 1,181.6102 | 0.14489 | -364.787992 | -364.778058 | -364.777114 | -364.822461 | 36.086 | CC1C(C)C1(C#C)C#N | C#CC1(C#N)C(C)C1C | false | CCC1(CC)C(C)C1C | C1CC1 | 119.167 | 35.207 | 1.41538 | 1 | 0 |
16,086 | 4.66027 | 1.79432 | 1.52992 | 1.6286 | 68.35 | -0.2482 | -0.008 | 0.2401 | 821.758 | 0.107757 | -341.527596 | -341.520983 | -341.520039 | -341.558124 | 25.638 | C#CC12CN1C=NC2 | C#CC12CN=CN1C2 | false | CCC12CCCC1C2 | C1=NCC2CN12 | 106.128 | 31.629 | -0.2841 | 2 | 0 |
44,781 | 2.4578 | 2.16936 | 1.5822 | 3.4316 | 69.29 | -0.235 | -0.0245 | 0.2105 | 874.9587 | 0.124924 | -437.762436 | -437.755718 | -437.754774 | -437.793269 | 27.431 | O=C1CC2OC11CNC21 | O=C1CC2OC13CNC23 | false | CC1CC2CC13CCC23 | O=C1CC2OC13CNC23 | 125.127 | 29.0187 | -0.9314 | 3 | 1 |
77,056 | 3.21719 | 1.05293 | 0.86927 | 4.624 | 71.09 | -0.2677 | 0.0013 | 0.269 | 1,293.8077 | 0.124505 | -434.070802 | -434.061803 | -434.060859 | -434.105714 | 31.56 | NC1C(CC#N)OC1=N | N#CCC1OC(=N)C1N | false | CCCC1CC(C)C1C | N=C1CCO1 | 125.131 | 30.8051 | -0.39655 | 4 | 2 |
119,841 | 3.94552 | 0.86721 | 0.78294 | 1.5307 | 89.12 | -0.2233 | 0.0231 | 0.2464 | 1,564.3717 | 0.195351 | -367.204385 | -367.195422 | -367.194478 | -367.238669 | 34.122 | CCCC1=CCC2NC12 | CCCC1=CCC2NC12 | true | CCCC1CCC2CC12 | C1=CC2NC2C1 | 123.199 | 38.3197 | 1.457 | 1 | 1 |
27,360 | 2.02542 | 1.87126 | 0.97939 | 5.2352 | 78.38 | -0.2077 | -0.0153 | 0.1924 | 1,161.3654 | 0.125272 | -434.114538 | -434.106209 | -434.105265 | -434.14738 | 31.352 | CC1=NC(=N)C=C(N)O1 | Cc1nc(=N)cc(N)o1 | false | CC1CC(C)CC(C)C1 | N=c1ccocn1 | 125.131 | 31.5071 | 0.04469 | 4 | 2 |
120,965 | 4.54492 | 0.83783 | 0.78425 | 2.1934 | 83 | -0.2373 | 0.0721 | 0.3094 | 1,550.3825 | 0.195065 | -404.328412 | -404.319358 | -404.318414 | -404.363239 | 33.985 | CCOC1CC2NC2C1 | CCOC1CC2NC2C1 | true | CCCC1CC2CC2C1 | C1CC2NC2C1 | 127.187 | 35.3597 | 0.5257 | 2 | 1 |
68,521 | 2.84513 | 1.74641 | 1.42737 | 3.162 | 77.27 | -0.2489 | -0.0117 | 0.2372 | 972.1681 | 0.149361 | -401.970872 | -401.963628 | -401.962684 | -402.00207 | 29.821 | CC12CC(C=C1)C(=N)O2 | CC12C=CC(C1)C(=N)O2 | false | CC1CC2(C)CCC1C2 | N=C1OC2C=CC1C2 | 123.155 | 34.4637 | 1.32867 | 2 | 1 |
105,814 | 2.61292 | 1.46123 | 1.25375 | 1.424 | 71.52 | -0.22 | 0.0418 | 0.2618 | 1,073.1153 | 0.145605 | -438.966858 | -438.958268 | -438.957323 | -439.000225 | 32.39 | CN1C2C3OC3C12CO | CN1C2C3OC3C21CO | false | CCC12C(C)C1C1CC12 | N1C2C1C1OC21 | 127.143 | 30.0288 | -1.1875 | 3 | 1 |
126,011 | 2.97005 | 1.62481 | 1.09896 | 3.8142 | 74.75 | -0.2023 | -0.0063 | 0.196 | 1,075.1111 | 0.138687 | -417.988566 | -417.981177 | -417.980233 | -418.020501 | 28.443 | CC1CNC2=C1ON=C2 | CC1CNc2cnoc21 | false | CC1CCC2CCCC12 | c1noc2c1NCC2 | 124.143 | 33.4077 | 1.2036 | 3 | 1 |
104,309 | 2.82956 | 1.26056 | 1.17424 | 1.2439 | 84.37 | -0.2566 | 0.0692 | 0.3258 | 1,213.6653 | 0.206257 | -388.299226 | -388.290117 | -388.289173 | -388.332497 | 36.315 | CCC1(O)CCC2CC12 | CCC1(O)CCC2CC21 | false | CCC1(C)CCC2CC21 | C1CC2CC2C1 | 126.199 | 36.0718 | 1.5574 | 1 | 1 |
98,656 | 3.93345 | 0.89028 | 0.79076 | 3.586 | 72.51 | -0.2522 | -0.0306 | 0.2217 | 1,470.4033 | 0.156797 | -460.161757 | -460.152182 | -460.151238 | -460.19769 | 34.112 | CC1CC(O1)C(=O)CO | CC1CC(C(=O)CO)O1 | false | CCC(C)C1CC(C)C1 | C1COC1 | 130.143 | 31.0448 | -0.2748 | 3 | 1 |
15,982 | 3.84509 | 1.63639 | 1.27218 | 1.0029 | 69.1 | -0.2471 | 0.0158 | 0.2629 | 972.8501 | 0.130761 | -379.88314 | -379.875326 | -379.874382 | -379.915681 | 27.793 | CN=C1OCC11CN1 | CN=C1OCC12CN2 | false | CCC1CCC12CC2 | N=C1OCC12CN2 | 112.132 | 30.0447 | -0.6131 | 3 | 1 |
39,623 | 4.3181 | 0.92669 | 0.79177 | 2.3042 | 87.15 | -0.2223 | 0.0148 | 0.2371 | 1,466.864 | 0.183696 | -387.083392 | -387.074906 | -387.073961 | -387.117198 | 31.929 | C1OCC1=C1CCCC1 | C1CCC(=C2COC2)C1 | false | C1CCC(C2CCC2)C1 | C1CCC(=C2COC2)C1 | 124.183 | 36.313 | 1.8872 | 1 | 0 |
76,224 | 2.53429 | 1.49591 | 1.15453 | 1.3819 | 84.31 | -0.2174 | 0.0252 | 0.2426 | 1,158.0008 | 0.181533 | -387.094811 | -387.085683 | -387.084738 | -387.127862 | 35.824 | CC1C(C)=CC2CC12O | CC1=CC2CC2(O)C1C | false | CC1CC2CC2(C)C1C | C1=CC2CC2C1 | 124.183 | 35.9778 | 1.3334 | 1 | 1 |
108,956 | 3.27629 | 1.22701 | 1.16769 | 1.5235 | 75.92 | -0.2057 | 0.0545 | 0.2602 | 1,161.056 | 0.160061 | -419.206239 | -419.197425 | -419.196481 | -419.239874 | 32.561 | COC1=NC2C(C)C2N1 | COC1=NC2C(C)C2N1 | true | CCC1CC2C(C)C2C1 | C1=NC2CC2N1 | 126.159 | 34.3197 | -0.0211 | 3 | 1 |
129,264 | 6.40258 | 0.92285 | 0.81058 | 2.3404 | 66.92 | -0.2576 | -0.0132 | 0.2444 | 1,310.791 | 0.08757 | -452.695631 | -452.687737 | -452.686793 | -452.728832 | 28.472 | N=C1ON=C(CC#C)O1 | C#CCc1noc(=N)o1 | false | CCCC1CCC(C)C1 | N=c1ocno1 | 124.099 | 27.1607 | -0.07723 | 4 | 1 |
43,091 | 3.28326 | 1.70848 | 1.62118 | 3.684 | 70.78 | -0.2264 | -0.0209 | 0.2055 | 885.7217 | 0.139166 | -421.84085 | -421.834632 | -421.833687 | -421.871304 | 25.965 | O=C1C2CC3CC2C1O3 | O=C1C2CC3CC2C1O3 | true | CC1C2CC3CC1C2C3 | O=C1C2CC3CC2C1O3 | 124.139 | 29.882 | 0.3627 | 2 | 0 |
104,733 | 2.11579 | 1.38592 | 1.06386 | 1.5744 | 82.01 | -0.2217 | 0.0689 | 0.2906 | 1,281.9894 | 0.20234 | -425.406385 | -425.395585 | -425.39464 | -425.44146 | 40.489 | CCC1(CC1(C)O)OC | CCC1(OC)CC1(C)O | false | CCC1(CC)CC1(C)C | C1CC1 | 130.187 | 35.2718 | 0.9363 | 2 | 1 |
115,372 | 3.22068 | 1.09076 | 0.96363 | 1.5215 | 73.51 | -0.2508 | -0.0004 | 0.2504 | 1,266.0388 | 0.159824 | -460.157103 | -460.148429 | -460.147485 | -460.190607 | 33.038 | OCC1OCC(O)C=C1 | OCC1C=CC(O)CO1 | false | CCC1CCC(C)CC1 | C1=CCOCC1 | 130.143 | 31.9726 | -0.7054 | 3 | 2 |
49,644 | 3.86231 | 1.38507 | 1.36626 | 2.0204 | 75.05 | -0.2349 | -0.0301 | 0.2048 | 995.6189 | 0.149393 | -401.890783 | -401.883898 | -401.882954 | -401.922426 | 27.436 | O=CC1C2C3CC2N1C3 | O=CC1C2C3CC2N1C3 | true | CCC1C2CC3CC2C31 | C1C2CN3CC2C13 | 123.155 | 31.943 | -0.1122 | 2 | 0 |
94,206 | 2.86132 | 1.231 | 1.14683 | 1.555 | 71.16 | -0.2544 | 0.0541 | 0.3085 | 1,166.9637 | 0.157052 | -460.114171 | -460.104976 | -460.104032 | -460.148477 | 33.82 | CC1OCC1(O)C1CO1 | CC1OCC1(O)C1CO1 | true | CC1CCC1(C)C1CC1 | C1OCC1C1CO1 | 130.143 | 30.1038 | -0.465 | 3 | 1 |
29,790 | 2.44419 | 1.52043 | 0.95152 | 2.6657 | 76.63 | -0.1798 | 0.0456 | 0.2254 | 1,213.2451 | 0.146089 | -439.111299 | -439.10142 | -439.100475 | -439.145809 | 35.597 | CN1C=C(O)C(O)=C1C | Cc1c(O)c(O)cn1C | false | CC1CC(C)C(C)C1C | c1cc[nH]c1 | 127.143 | 33.4796 | 0.74472 | 3 | 2 |
23,766 | 3.34998 | 2.37529 | 1.38983 | 4.7724 | 56.72 | -0.2401 | -0.0625 | 0.1776 | 781.3 | 0.072341 | -442.55187 | -442.545877 | -442.544933 | -442.582136 | 22.435 | FC1=CC=COC1=O | O=c1occcc1F | false | CC1CCCCC1C | O=c1cccco1 | 114.075 | 24.936 | 0.7789 | 2 | 0 |
28,382 | 3.22669 | 1.37265 | 0.96577 | 4.293 | 80.46 | -0.1712 | -0.0093 | 0.1619 | 1,158.8317 | 0.127239 | -434.142427 | -434.134385 | -434.133441 | -434.174489 | 31.73 | NC1=CC=C(N)C(=O)N1 | Nc1ccc(N)c(=O)[nH]1 | false | CC1CCC(C)C(C)C1 | O=c1cccc[nH]1 | 125.131 | 35.8875 | -0.4607 | 3 | 3 |
63,186 | 2.87274 | 1.3107 | 1.20159 | 0.9942 | 78 | -0.216 | 0.0736 | 0.2897 | 1,148.231 | 0.1827 | -424.210953 | -424.202041 | -424.201097 | -424.244393 | 34.509 | CC1(O)C2CCCOC12 | CC1(O)C2CCCOC21 | false | CC1(C)C2CCCCC21 | C1COC2CC2C1 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
100,185 | 2.00182 | 1.34773 | 1.06247 | 2.7673 | 81.63 | -0.2484 | -0.0248 | 0.2236 | 1,302.5809 | 0.201094 | -425.444599 | -425.43308 | -425.432136 | -425.480988 | 41.698 | CCC(O)(C=O)C(C)C | CCC(O)(C=O)C(C)C | true | CCC(C)(CC)C(C)C | 130.187 | 36.1428 | 0.9824 | 2 | 1 | |
18,514 | 5.2926 | 1.15298 | 1.07141 | 1.8074 | 77.21 | -0.2278 | 0.0372 | 0.265 | 1,155.4175 | 0.141937 | -326.653667 | -326.645589 | -326.644645 | -326.687431 | 28.915 | CC#CC1CC2CN12 | CC#CC1CC2CN12 | true | CCCC1CC2CC12 | C1CN2CC12 | 107.156 | 32.349 | 0.4662 | 1 | 0 |
68,635 | 2.66836 | 1.44232 | 1.17314 | 2.7485 | 75.89 | -0.239 | -0.0243 | 0.2147 | 1,110.6327 | 0.15885 | -423.024472 | -423.016262 | -423.015318 | -423.057214 | 31.631 | CC12CCC(O1)C2C=O | CC12CCC(O1)C2C=O | true | CCC1C2CCC1(C)C2 | C1CC2CC1O2 | 126.155 | 32.066 | 0.7528 | 2 | 0 |
101,289 | 2.72562 | 0.98641 | 0.84855 | 2.6169 | 78.26 | -0.2465 | 0.0421 | 0.2887 | 1,405.6527 | 0.15695 | -422.969176 | -422.959364 | -422.95842 | -423.004214 | 36.43 | OCC(O)C1CC1C#C | C#CC1CC1C(O)CO | false | CCC(C)C1CC1CC | C1CC1 | 126.155 | 33.5226 | -0.3911 | 2 | 2 |
112,521 | 2.26557 | 1.24059 | 1.09864 | 3.2939 | 75.54 | -0.2569 | 0.0006 | 0.2575 | 1,232.0299 | 0.159049 | -419.199079 | -419.189555 | -419.188611 | -419.233918 | 34.464 | CCC1OC(C#N)C1N | CCC1OC(C#N)C1N | true | CCC1CC(CC)C1C | C1COC1 | 126.159 | 32.5404 | 0.01468 | 3 | 1 |
115,830 | 3.36007 | 1.0721 | 1.00874 | 2.8913 | 78.28 | -0.2433 | 0.0843 | 0.3276 | 1,279.2922 | 0.183468 | -424.214084 | -424.205341 | -424.204397 | -424.247986 | 33.47 | OCC1CC2(CC2)CO1 | OCC1CC2(CC2)CO1 | true | CCC1CCC2(CC2)C1 | C1CC2(CC2)CO1 | 128.171 | 33.1098 | 0.5478 | 2 | 1 |
40,828 | 3.74577 | 1.04231 | 0.87307 | 1.9196 | 82.91 | -0.2344 | 0.0846 | 0.319 | 1,366.8183 | 0.196354 | -404.325917 | -404.317644 | -404.3167 | -404.358808 | 32.578 | C1CN1C1CCOCC1 | C1CC(N2CC2)CCO1 | false | C1CCC(C2CC2)CC1 | C1CC(N2CC2)CCO1 | 127.187 | 35.414 | 0.481 | 2 | 0 |
65,087 | 3.10589 | 1.41111 | 1.26347 | 1.1229 | 75.5 | -0.2335 | 0.0682 | 0.3017 | 1,069.5259 | 0.157531 | -422.93521 | -422.926713 | -422.925769 | -422.96887 | 32.617 | OC1(CC1)C12CC(C1)O2 | OC1(C23CC(C2)O3)CC1 | false | CC1(C23CC(C2)C3)CC1 | C1CC1C12CC(C1)O2 | 126.155 | 31.0218 | 0.4427 | 2 | 1 |
121,919 | 4.19167 | 0.66394 | 0.64075 | 2.3322 | 79.88 | -0.2559 | 0.0765 | 0.3324 | 1,878.1719 | 0.203086 | -462.5606 | -462.549423 | -462.548479 | -462.597524 | 40.198 | CCOCC(O)C(C)O | CCOCC(O)C(C)O | true | CCCCC(C)C(C)C | 134.175 | 34.1806 | -0.2354 | 3 | 2 | |
46,943 | 2.6028 | 2.09172 | 1.55145 | 4.2274 | 71.08 | -0.2311 | -0.0067 | 0.2243 | 888.2595 | 0.13909 | -417.980999 | -417.974298 | -417.973354 | -418.011967 | 27.19 | O=C1CNC2CC3C2N13 | O=C1CNC2CC3C2N13 | true | CC1CCC2CC3C1C23 | O=C1CNC2CC3C2N13 | 124.143 | 30.8297 | -1.0587 | 2 | 1 |
109,908 | 2.0723 | 1.74249 | 1.05141 | 4.0889 | 81.81 | -0.2342 | -0.0255 | 0.2087 | 1,185.897 | 0.171061 | -403.205893 | -403.196707 | -403.195762 | -403.240144 | 33.958 | CCN1C(C)C=CC1=O | CCN1C(=O)C=CC1C | false | CCC1C(C)CCC1C | O=C1C=CCN1 | 125.171 | 35.989 | 0.7932 | 1 | 0 |
124,047 | 3.7581 | 1.65025 | 1.16493 | 2.9654 | 75.28 | -0.2009 | -0.0108 | 0.1902 | 984.8151 | 0.116485 | -416.832356 | -416.825714 | -416.82477 | -416.863356 | 26.144 | C1OC2=NNC=C2C=C1 | C1=Cc2c[nH]nc2OC1 | false | C1CCC2CCCC2C1 | C1=Cc2c[nH]nc2OC1 | 122.127 | 33.1167 | 0.8153 | 2 | 1 |
37,872 | 3.31973 | 2.26999 | 1.81242 | 1.3679 | 67.72 | -0.2354 | -0.0128 | 0.2226 | 765.6777 | 0.114453 | -420.520855 | -420.515432 | -420.514488 | -420.550227 | 24.036 | O1C2C3OC4C=CC13C24 | C1=CC23OC4C2OC1C43 | false | C1CC23CC4C2CC1C43 | C1=CC23OC4C2OC1C43 | 122.123 | 28.895 | 0.091 | 2 | 0 |
131,197 | 3.3358 | 1.54879 | 1.08479 | 3.9398 | 71.18 | -0.2179 | 0.0072 | 0.2251 | 1,061.1084 | 0.128004 | -434.07791 | -434.070837 | -434.069893 | -434.109466 | 27.17 | OC1=C2CCCN2N=N1 | Oc1nnn2c1CCC2 | false | CC1CCC2CCCC12 | c1nnn2c1CCC2 | 125.131 | 30.0078 | -0.0701 | 4 | 1 |
41,767 | 2.66291 | 1.58082 | 1.12061 | 0.0376 | 90.83 | -0.2316 | 0.0287 | 0.2602 | 1,147.6174 | 0.18555 | -349.950597 | -349.942838 | -349.941893 | -349.983027 | 31.08 | C1CC2C=CCC=CC12 | C1=CC2CCC2C=CC1 | false | C1CCC2CCC2CC1 | C1=CC2CCC2C=CC1 | 120.195 | 39.111 | 2.5287 | 0 | 0 |
61,273 | 3.38971 | 0.82667 | 0.69879 | 6.652 | 73.45 | -0.2651 | -0.0333 | 0.2317 | 1,578.6456 | 0.144158 | -439.120666 | -439.110271 | -439.109326 | -439.157335 | 35.895 | CC(=O)CC(O)CC#N | CC(=O)CC(O)CC#N | true | CCCC(C)CC(C)C | 127.143 | 31.5348 | 0.24008 | 3 | 1 | |
45,436 | 2.46761 | 1.67113 | 1.62634 | 2.6326 | 76.61 | -0.2054 | -0.012 | 0.1934 | 974.6678 | 0.17514 | -403.176349 | -403.16907 | -403.168126 | -403.208109 | 29.443 | O=C1CN2CCC1CC2 | O=C1CN2CCC1CC2 | true | CC1CC2CCC1CC2 | O=C1CN2CCC1CC2 | 125.171 | 34.171 | 0.2811 | 2 | 0 |
9,321 | 6.47681 | 0.78674 | 0.71072 | 4.038 | 68.81 | -0.2652 | -0.0564 | 0.2088 | 1,500.3671 | 0.126978 | -383.713153 | -383.703738 | -383.702794 | -383.748292 | 32.089 | OCCCC(=O)C#C | C#CC(=O)CCCO | false | CCCCC(C)CC | 112.128 | 30.1598 | -0.0388 | 2 | 1 | |
131,506 | 4.5572 | 1.21651 | 0.99278 | 4.5287 | 67.9 | -0.2499 | -0.0386 | 0.2113 | 1,112.2844 | 0.113043 | -453.92173 | -453.914235 | -453.913291 | -453.953923 | 28.059 | OC1CC2=C(C1)N=NO2 | OC1Cc2nnoc2C1 | false | CC1CC2CCCC2C1 | C1Cc2nnoc2C1 | 126.115 | 27.7128 | -0.4709 | 4 | 1 |
56,846 | 2.79718 | 1.29424 | 1.06072 | 1.3381 | 84.93 | -0.2374 | 0.0527 | 0.29 | 1,211.8315 | 0.169581 | -365.927612 | -365.918668 | -365.917723 | -365.961456 | 34.343 | CC(C#C)N1C2CCC12 | C#CC(C)N1C2CCC21 | false | CCC(C)C1C2CCC21 | C1CC2NC12 | 121.183 | 36.944 | 0.8547 | 1 | 0 |
37,366 | 2.96264 | 1.90504 | 1.66854 | 0.5861 | 64.95 | -0.2457 | 0.0717 | 0.3174 | 856.1768 | 0.13944 | -458.938533 | -458.932371 | -458.931427 | -458.968733 | 25.979 | C1C2OCOC1C1OC21 | C1OC2CC(O1)C1OC21 | false | C1CC2CC(C1)C1CC21 | C1OC2CC(O1)C1OC21 | 128.127 | 27.891 | -0.101 | 3 | 0 |
10,354 | 1.89944 | 1.58013 | 1.1056 | 2.011 | 73.8 | -0.2539 | 0.0692 | 0.3231 | 1,208.8146 | 0.198167 | -387.334267 | -387.323816 | -387.322871 | -387.369354 | 37.794 | CC(C)C(CO)CO | CC(C)C(CO)CO | true | CCC(CC)C(C)C | 118.176 | 32.4996 | 0.2432 | 2 | 2 | |
118,260 | 4.26731 | 0.54228 | 0.49829 | 5.2899 | 83.99 | -0.2717 | 0.0382 | 0.3099 | 2,148.8293 | 0.192334 | -404.366934 | -404.355782 | -404.354838 | -404.404586 | 38.747 | CC(CCO)CCC#N | CC(CCO)CCC#N | true | CCCCC(C)CCC | 127.187 | 35.7138 | 1.30868 | 2 | 1 | |
62,548 | 2.34048 | 1.44695 | 1.19777 | 5.0168 | 69.04 | -0.2712 | -0.0488 | 0.2223 | 1,101.203 | 0.133009 | -458.999505 | -458.990279 | -458.989335 | -459.033715 | 32.748 | CC1(C)C(OC1=O)C=O | CC1(C)C(=O)OC1C=O | false | CCC1CC(C)C1(C)C | O=C1CCO1 | 128.127 | 29.725 | 0.1369 | 3 | 0 |
10,834 | 4.72233 | 1.54584 | 1.22443 | 3.0788 | 66.66 | -0.2541 | 0.0183 | 0.2725 | 981.9621 | 0.143034 | -401.010189 | -401.002588 | -401.001644 | -401.042135 | 28.311 | CC1COC(=N)CO1 | CC1COC(=N)CO1 | true | CC1CCC(C)CC1 | N=C1COCCO1 | 115.132 | 29.0927 | 0.39897 | 3 | 1 |
7,687 | 3.51439 | 1.72744 | 1.54561 | 1.6531 | 71.66 | -0.2281 | 0.0587 | 0.2869 | 922.7315 | 0.164694 | -365.016692 | -365.008453 | -365.007508 | -365.048549 | 31.904 | CC1(C)C2C(O)CN12 | CC1(C)C2C(O)CN21 | false | CC1CC2C1C2(C)C | C1CN2CC12 | 113.16 | 30.5798 | -0.1763 | 2 | 1 |
80,666 | 2.64974 | 1.77803 | 1.31496 | 3.6448 | 71.28 | -0.2445 | 0.0132 | 0.2578 | 986.9069 | 0.150515 | -439.112242 | -439.104941 | -439.103997 | -439.143827 | 29.654 | OC1C2CC(C2)NC1=O | O=C1NC2CC(C2)C1O | false | CC1CC2CC(C2)C1C | O=C1CC2CC(C2)N1 | 127.143 | 30.6615 | -0.7443 | 2 | 2 |
42,234 | 4.37127 | 0.98906 | 0.88035 | 4.2416 | 71.27 | -0.2704 | -0.0757 | 0.1948 | 1,264.9966 | 0.098773 | -436.652532 | -436.644109 | -436.643165 | -436.686821 | 29.87 | N=C1CC(O1)C(=O)C#C | C#CC(=O)C1CC(=N)O1 | false | CCC(C)C1CC(C)C1 | N=C1CCO1 | 123.111 | 31.0567 | -0.04513 | 3 | 1 |
51,783 | 2.37939 | 1.36906 | 0.94408 | 5.943 | 66.67 | -0.2472 | -0.0402 | 0.207 | 1,200.4033 | 0.122225 | -475.014899 | -475.005952 | -475.005007 | -475.050152 | 30.439 | O=COC1CNC1C=O | O=COC1CNC1C=O | true | CCCC1CCC1CC | C1CNC1 | 129.115 | 28.7917 | -1.3013 | 4 | 1 |
88,636 | 3.45258 | 1.01142 | 0.91289 | 3.8345 | 80.23 | -0.2458 | 0.0321 | 0.2779 | 1,342.9312 | 0.171051 | -403.160195 | -403.151274 | -403.150329 | -403.194344 | 33.617 | CC1CC1C1CC(=O)N1 | CC1CC1C1CC(=O)N1 | true | CC1CC(C2CC2C)C1 | O=C1CC(C2CC2)N1 | 125.171 | 33.8187 | 0.5309 | 1 | 1 |
25,437 | 2.77052 | 1.57606 | 1.00458 | 3.5317 | 68.78 | -0.257 | -0.0801 | 0.1769 | 1,069.3266 | 0.09056 | -452.779181 | -452.771923 | -452.770978 | -452.811474 | 26.19 | N=C1N=COC=C1C=O | N=c1ncocc1C=O | false | CCC1CCCCC1C | N=c1ccocn1 | 124.099 | 27.7452 | -0.03343 | 4 | 1 |
29,306 | 5.74757 | 0.98483 | 0.8902 | 1.6235 | 65.88 | -0.2216 | -0.0152 | 0.2064 | 1,238.5804 | 0.101268 | -473.825201 | -473.817729 | -473.816785 | -473.857792 | 27.465 | OC1=COC(=N1)C1CO1 | Oc1coc(C2CO2)n1 | false | CC1CCC(C2CC2)C1 | c1coc(C2CO2)n1 | 127.099 | 26.8608 | 0.4515 | 4 | 1 |
101,515 | 5.69738 | 0.51174 | 0.4912 | 4.1529 | 91.82 | -0.2623 | -0.0568 | 0.2055 | 2,237.4487 | 0.17913 | -387.08244 | -387.071279 | -387.070335 | -387.120833 | 38.114 | CCC(C)CC#CC=O | CCC(C)CC#CC=O | true | CCCCCC(C)CC | 124.183 | 37.912 | 1.6249 | 1 | 0 | |
38,490 | 3.35026 | 1.72151 | 1.60694 | 1.7451 | 73.19 | -0.2134 | 0.0522 | 0.2656 | 902.6004 | 0.149367 | -401.855323 | -401.848695 | -401.84775 | -401.885837 | 28.041 | C1C2CC34CC3(CO4)N12 | C1C2CC34CC3(CO4)N12 | true | C1C2CC34CCC3(C4)C12 | C1C2CC34CC3(CO4)N12 | 123.155 | 31.142 | -0.0142 | 2 | 0 |
119,354 | 4.71528 | 0.78707 | 0.7691 | 1.392 | 86.86 | -0.2544 | 0.0823 | 0.3367 | 1,604.3455 | 0.205125 | -388.255006 | -388.245484 | -388.24454 | -388.289492 | 36.674 | CCCC12CC(O)(C1)C2 | CCCC12CC(O)(C1)C2 | true | CCCC12CC(C)(C1)C2 | C1C2CC1C2 | 126.199 | 36.1418 | 1.7015 | 1 | 1 |
118,989 | 3.59128 | 0.96707 | 0.93038 | 2.0202 | 81.32 | -0.2398 | 0.0253 | 0.2651 | 1,387.266 | 0.181757 | -424.227364 | -424.217855 | -424.216911 | -424.262138 | 35.257 | COCC1(O)CCC=C1 | COCC1(O)C=CCC1 | false | CCCC1(C)CCCC1 | C1=CCCC1 | 128.171 | 35.1998 | 0.7139 | 2 | 1 |
27,611 | 3.40012 | 1.28635 | 0.93327 | 4.3403 | 75.46 | -0.2583 | -0.0673 | 0.1909 | 1,142.4131 | 0.091928 | -415.693467 | -415.686543 | -415.685599 | -415.724985 | 26.313 | OC1=NC(=CC=C1)C#N | N#Cc1cccc(O)n1 | false | CCC1CCCC(C)C1 | c1ccncc1 | 120.111 | 30.6168 | 0.65888 | 3 | 1 |
47,689 | 2.37111 | 1.71673 | 1.03311 | 2.6113 | 64.96 | -0.2713 | -0.0227 | 0.2486 | 1,080.4378 | 0.11485 | -491.117142 | -491.109507 | -491.108563 | -491.150173 | 27.843 | N=C1COCOC(=O)N1 | N=C1COCOC(=O)N1 | true | CC1CCCCC(C)C1 | N=C1COCOC(=O)N1 | 130.103 | 28.1624 | -0.32243 | 4 | 2 |
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