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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
51,304 | 3.24443 | 1.09835 | 0.89864 | 4.3371 | 69.21 | -0.2543 | -0.0542 | 0.2 | 1,248.4466 | 0.111829 | -457.821151 | -457.813016 | -457.812072 | -457.855181 | 28.58 | O=CCC1=CCOC1=O | O=CCC1=CCOC1=O | true | CCCC1CCCC1C | O=C1C=CCO1 | 126.111 | 29.723 | 0.0586 | 3 | 0 |
112,340 | 2.24234 | 1.30036 | 0.87071 | 5.988 | 84.7 | -0.2139 | -0.0073 | 0.2065 | 1,347.4075 | 0.171366 | -403.205656 | -403.196324 | -403.19538 | -403.239968 | 35.145 | CCC1CC(=O)C=C1N | CCC1CC(=O)C=C1N | true | CCC1CC(C)CC1C | O=C1C=CCC1 | 125.171 | 35.6754 | 0.828 | 2 | 1 |
115,536 | 2.51609 | 1.12117 | 1.01432 | 3.7472 | 80.2 | -0.2469 | 0.0256 | 0.2726 | 1,303.3193 | 0.171423 | -399.315147 | -399.305517 | -399.304572 | -399.349632 | 35.63 | CCC1NCC1(N)C#N | CCC1NCC1(N)C#N | true | CCC1CCC1(C)CC | C1CNC1 | 125.175 | 34.6131 | -0.41072 | 3 | 2 |
2,790 | 4.26696 | 2.44037 | 1.66658 | 4.2483 | 54.09 | -0.2583 | 0.0221 | 0.2804 | 721.9585 | 0.114409 | -361.728609 | -361.721789 | -361.720845 | -361.759518 | 24.474 | OCC1CNC1=O | O=C1NCC1CO | false | CCC1CCC1C | O=C1CCN1 | 101.105 | 23.5855 | -1.2753 | 2 | 2 |
40,558 | 3.75645 | 1.03083 | 0.88368 | 1.394 | 85.6 | -0.2295 | 0.0243 | 0.2539 | 1,368.6622 | 0.184182 | -387.083945 | -387.075599 | -387.074655 | -387.117327 | 32.284 | C1CC1C1=CCOCC1 | C1=C(C2CC2)CCOC1 | false | C1CCC(C2CC2)CC1 | C1=C(C2CC2)CCOC1 | 124.183 | 36.243 | 1.7431 | 1 | 0 |
22,758 | 3.1333 | 0.94622 | 0.76356 | 2.1479 | 78.37 | -0.2504 | -0.03 | 0.2204 | 1,445.7208 | 0.144641 | -439.044651 | -439.035074 | -439.03413 | -439.079946 | 34.145 | CC1C(CC1=NO)C=O | CC1C(=NO)CC1C=O | false | CCC1CC(CC)C1C | N=C1CCC1 | 127.143 | 32.5565 | 0.6715 | 3 | 1 |
126,429 | 2.89771 | 1.24772 | 0.94111 | 2.032 | 74.5 | -0.2071 | 0.043 | 0.2501 | 1,255.4843 | 0.148886 | -435.287292 | -435.278038 | -435.277094 | -435.321679 | 34.087 | CCC1=NNC(O)=C1N | CCc1n[nH]c(O)c1N | false | CCC1CCC(C)C1C | c1cn[nH]c1 | 127.147 | 34.0429 | 0.2599 | 3 | 3 |
24,792 | 3.55476 | 1.2876 | 0.94522 | 6.0118 | 83.27 | -0.2127 | -0.0526 | 0.16 | 1,157.6473 | 0.102548 | -395.730503 | -395.722896 | -395.721951 | -395.762699 | 28.909 | N=C1C=CNC(=N1)C#C | C#Cc1nc(=N)cc[nH]1 | false | CCC1CCCC(C)C1 | N=c1cc[nH]cn1 | 119.127 | 32.3774 | -0.12953 | 2 | 2 |
109,668 | 2.39872 | 1.02471 | 0.97316 | 1.774 | 86.01 | -0.2193 | 0.0617 | 0.2811 | 1,426.8491 | 0.214785 | -405.515397 | -405.504181 | -405.503237 | -405.551368 | 41.134 | CCC1(C)C(CO)N1C | CCC1(C)C(CO)N1C | true | CCC1C(C)C1(C)CC | C1CN1 | 129.203 | 37.3328 | 0.4614 | 2 | 1 |
123,626 | 4.1445 | 1.60015 | 1.26117 | 3.33 | 66.77 | -0.2599 | -0.0503 | 0.2096 | 927.3575 | 0.103429 | -432.790922 | -432.784898 | -432.783954 | -432.821283 | 24.104 | C1C2N1CC1=NON=C21 | C1c2nonc2C2CN12 | false | C1CC2CC3CC3C2C1 | C1c2nonc2C2CN12 | 123.115 | 27.449 | -0.0601 | 4 | 0 |
39,259 | 2.37094 | 2.12516 | 1.50693 | 1.5396 | 80.97 | -0.2381 | 0.0847 | 0.3228 | 962.7073 | 0.18675 | -387.080225 | -387.073361 | -387.072417 | -387.110921 | 29.71 | C1C2CCC3CC12CO3 | C1CC2CC23COC1C3 | false | C1CC2CC23CCC1C3 | C1CC2CC23COC1C3 | 124.183 | 34.131 | 1.5754 | 1 | 0 |
14,751 | 10.32543 | 0.597 | 0.57445 | 4.6937 | 74.24 | -0.2812 | 0.0116 | 0.2928 | 1,901.0009 | 0.163616 | -365.068972 | -365.059219 | -365.058275 | -365.104743 | 32.83 | CCCCOCC#N | CCCCOCC#N | true | CCCCCCCC | 113.16 | 31.34 | 1.32668 | 2 | 0 | |
49,047 | 2.03576 | 1.7311 | 1.31043 | 2.8951 | 73.91 | -0.245 | -0.0436 | 0.2015 | 1,041.8169 | 0.134514 | -421.827595 | -421.819287 | -421.818342 | -421.861376 | 30.214 | O=CC12CCC1CC2=O | O=CC12CCC1CC2=O | true | CCC12CCC1CC2C | O=C1CC2CCC12 | 124.139 | 30.845 | 0.5545 | 2 | 0 |
117,941 | 2.92409 | 0.77271 | 0.64493 | 1.8214 | 76.63 | -0.274 | -0.0391 | 0.2348 | 1,763.7392 | 0.17929 | -461.381978 | -461.371123 | -461.370179 | -461.419106 | 38.289 | CCCC(O)C(=O)CO | CCCC(O)C(=O)CO | true | CCCC(C)C(C)CC | 132.159 | 33.0076 | -0.2912 | 3 | 2 | |
82,963 | 3.15245 | 1.52419 | 1.42443 | 3.5706 | 70.8 | -0.2136 | 0.0662 | 0.2798 | 979.2513 | 0.1493 | -439.024712 | -439.017504 | -439.01656 | -439.056043 | 29.747 | OC1C2NC3CC3OC12 | OC1C2NC3CC3OC12 | true | CC1C2CC3CC3CC12 | C1C2NC3CC3OC12 | 127.143 | 29.9965 | -1.1412 | 3 | 2 |
115,260 | 3.34243 | 0.93147 | 0.75736 | 1.8273 | 88.82 | -0.2225 | -0.0135 | 0.209 | 1,486.0137 | 0.158545 | -385.871784 | -385.862555 | -385.86161 | -385.906021 | 34.376 | OCC1CCC(=C1)C#C | C#CC1=CC(CO)CC1 | false | CCC1CCC(CC)C1 | C1=CCCC1 | 122.167 | 36.7258 | 0.9483 | 1 | 1 |
84,529 | 2.22598 | 1.81884 | 1.46024 | 1.7974 | 78.11 | -0.2335 | -0.0003 | 0.2332 | 973.7689 | 0.136076 | -384.645299 | -384.637487 | -384.636542 | -384.677247 | 31.205 | OC1C=CC2C(C#C)C12 | C#CC1C2C=CC(O)C12 | false | CCC1C2CCC(C)C12 | C1=CC2CC2C1 | 120.151 | 34.4498 | 0.4125 | 1 | 1 |
53,059 | 4.57156 | 0.73215 | 0.66962 | 2.3285 | 92.9 | -0.2246 | -0.0192 | 0.2054 | 1,713.3959 | 0.158518 | -385.887278 | -385.877557 | -385.876613 | -385.92407 | 34.455 | CC#CC1=CC(O)CC1 | CC#CC1=CC(O)CC1 | true | CCCC1CCC(C)C1 | C1=CCCC1 | 122.167 | 36.7738 | 1.0908 | 1 | 1 |
102,117 | 2.5796 | 1.14978 | 0.92897 | 1.9511 | 78.66 | -0.242 | -0.0252 | 0.2168 | 1,354.6847 | 0.180616 | -424.219459 | -424.209534 | -424.20859 | -424.255399 | 34.975 | CCC(C=O)C1CCO1 | CCC(C=O)C1CCO1 | true | CCC(CC)C1CCC1 | C1COC1 | 128.171 | 34.202 | 1.0004 | 2 | 0 |
40,370 | 3.46278 | 1.28457 | 1.15655 | 1.6286 | 82.41 | -0.2116 | 0.0701 | 0.2817 | 1,144.1496 | 0.171557 | -365.904476 | -365.896767 | -365.895823 | -365.936834 | 31.256 | C1CC1C12CC1N1CC21 | C1CC1C12CC1N1CC12 | false | C1CC1C12CC1C1CC12 | C1CC1C12CC1N1CC12 | 121.183 | 34.056 | 0.8529 | 1 | 0 |
3,228 | 5.17681 | 2.71535 | 2.32301 | 1.5344 | 63.58 | -0.216 | 0.0775 | 0.2935 | 642.5024 | 0.137042 | -288.555445 | -288.549299 | -288.548355 | -288.584842 | 24.701 | CC12CN1C1CC21 | CC12CN1C1CC12 | false | CC12CC1C1CC12 | C1C2C1N1CC21 | 95.145 | 27.006 | 0.4628 | 1 | 0 |
128,158 | 3.14999 | 1.23934 | 0.93234 | 1.1061 | 68.82 | -0.1901 | 0.0379 | 0.228 | 1,219.6247 | 0.124304 | -471.204049 | -471.19445 | -471.193506 | -471.239136 | 33.648 | CNC1=C(O)C(O)=NN1 | CNc1[nH]nc(O)c1O | false | CCC1CCC(C)C1C | c1cn[nH]c1 | 129.119 | 31.464 | -0.1374 | 4 | 4 |
105,973 | 4.28528 | 1.14415 | 1.12795 | 1.8815 | 82.53 | -0.2048 | 0.0705 | 0.2753 | 1,207.2584 | 0.169668 | -365.903592 | -365.89508 | -365.894136 | -365.93653 | 32.823 | CCC12C3C4N1C2C34C | CCC12C3C4N1C2C43C | false | CCC12C3C4C1C4(C)C32 | C12C3C1N1C2C31 | 121.183 | 34.034 | 0.8513 | 1 | 0 |
45,044 | 2.58345 | 1.89262 | 1.29291 | 3.4102 | 69.86 | -0.2532 | 0.0001 | 0.2534 | 969.6189 | 0.12494 | -437.859214 | -437.852086 | -437.851142 | -437.890834 | 28.076 | N=C1OC2CC2C11CO1 | N=C1OC2CC2C12CO2 | false | CC1CC2CC2C12CC2 | N=C1OC2CC2C12CO2 | 125.127 | 29.3897 | 0.15137 | 3 | 1 |
1,624 | 3.8867 | 2.10964 | 1.45031 | 3.9552 | 54.07 | -0.2801 | 0.0095 | 0.2896 | 806.9968 | 0.111283 | -361.716705 | -361.708538 | -361.707594 | -361.748927 | 28.583 | CC(O)C(O)C#N | CC(O)C(O)C#N | true | CCC(C)C(C)C | 101.105 | 23.3006 | -0.74832 | 3 | 2 | |
108,624 | 2.39951 | 1.40251 | 1.02935 | 2.0333 | 77.77 | -0.2344 | 0.0001 | 0.2345 | 1,203.2963 | 0.158679 | -423.015054 | -423.006257 | -423.005312 | -423.048692 | 32.99 | CC1=C(CO)CC2OC12 | CC1=C(CO)CC2OC12 | true | CCC1CC2CC2C1C | C1=CC2OC2C1 | 126.155 | 33.0638 | 0.4663 | 2 | 1 |
64,423 | 2.41461 | 1.6235 | 1.28489 | 1.9671 | 77.7 | -0.2374 | 0.0671 | 0.3045 | 1,081.7108 | 0.182821 | -424.217724 | -424.209223 | -424.208279 | -424.2501 | 34.414 | CC1(O)CCOC2CC12 | CC1(O)CCOC2CC21 | false | CC1(C)CCCC2CC21 | C1COC2CC2C1 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
43,855 | 2.8622 | 1.48243 | 1.10668 | 4.164 | 78.72 | -0.2307 | -0.0304 | 0.2004 | 1,109.4783 | 0.149267 | -401.98297 | -401.975233 | -401.974288 | -402.015158 | 30.681 | O=C1NC2(CC2)CC=C1 | O=C1C=CCC2(CC2)N1 | false | CC1CCCC2(CC2)C1 | O=C1C=CCC2(CC2)N1 | 123.155 | 33.8647 | 0.5951 | 1 | 1 |
73,921 | 2.58602 | 1.4582 | 1.01304 | 3.9017 | 82.41 | -0.2308 | -0.0578 | 0.173 | 1,172.0645 | 0.147589 | -401.949505 | -401.94125 | -401.940306 | -401.982368 | 30.963 | CC1=C(CN2CC12)C=O | CC1=C(C=O)CN2CC12 | false | CCC1CC2CC2C1C | C1=CC2CN2C1 | 123.155 | 34.125 | 0.1996 | 2 | 0 |
27,723 | 3.02641 | 1.27075 | 0.89497 | 1.5274 | 77.53 | -0.1771 | 0.0157 | 0.1928 | 1,200.8192 | 0.09956 | -436.688041 | -436.679251 | -436.678307 | -436.721041 | 32.885 | OC1=CC(O)=C(N1)C#C | C#Cc1[nH]c(O)cc1O | false | CCC1CC(C)CC1C | c1cc[nH]c1 | 123.111 | 32.0573 | 0.4072 | 2 | 3 |
69,567 | 2.80786 | 1.53968 | 1.21372 | 2.0071 | 78.32 | -0.2397 | -0.0191 | 0.2206 | 1,079.0189 | 0.146438 | -401.915325 | -401.90691 | -401.905966 | -401.948185 | 31.896 | CC12CN1C1(CC1)C2=O | CC12CN1C1(CC1)C2=O | true | CC1C2(C)CC2C12CC2 | O=C1C2CN2C12CC2 | 123.155 | 32.083 | 0.176 | 2 | 0 |
133,785 | 4.57655 | 0.55771 | 0.54841 | 3.6756 | 60.62 | -0.2744 | -0.0053 | 0.2691 | 1,947.0059 | 0.094812 | -568.136947 | -568.127426 | -568.126482 | -568.173885 | 31.497 | COCC#CC(F)(F)F | COCC#CC(F)(F)F | true | CCCCCC(C)(C)C | 138.088 | 25.707 | 1.1985 | 1 | 0 | |
51,678 | 4.05355 | 0.98163 | 0.89445 | 2.2999 | 73.28 | -0.228 | 0.0022 | 0.2302 | 1,310.2388 | 0.147858 | -439.05453 | -439.046373 | -439.045429 | -439.089076 | 29.544 | O=COC1CN2CCC12 | O=COC1CN2CCC12 | true | CCCC1CC2CCC12 | C1CN2CCC12 | 127.143 | 30.915 | -0.3841 | 3 | 0 |
98,429 | 2.65929 | 1.29316 | 1.00647 | 3.2806 | 69.97 | -0.2301 | 0.002 | 0.2321 | 1,215.3052 | 0.146293 | -476.231631 | -476.222107 | -476.221163 | -476.265975 | 34.947 | COC(=O)C1(N)CC1O | COC(=O)C1(N)CC1O | true | CCC(C)C1(C)CC1C | C1CC1 | 131.131 | 29.5582 | -1.3785 | 4 | 2 |
73,191 | 2.64441 | 1.35049 | 1.16163 | 4.3844 | 80.77 | -0.2352 | 0.028 | 0.2632 | 1,156.9587 | 0.17104 | -403.15286 | -403.144155 | -403.143211 | -403.186697 | 32.58 | CC12CCC1CN2C=O | CC12CCC1CN2C=O | true | CCC1CC2CCC12C | C1CC2NCC12 | 125.171 | 33.899 | 0.6271 | 1 | 0 |
36,202 | 3.37293 | 1.18676 | 1.04403 | 4.1759 | 75.63 | -0.2348 | 0.027 | 0.2618 | 1,171.9437 | 0.149214 | -398.087957 | -398.079705 | -398.078761 | -398.121531 | 30.796 | N#CCC12CNC1CN2 | N#CCC12CNC1CN2 | true | CCCC12CCC1CC2 | C1NC2CNC12 | 123.159 | 32.7544 | -0.78612 | 3 | 2 |
117,247 | 4.2796 | 0.74909 | 0.70311 | 1.9778 | 73.94 | -0.2426 | -0.0234 | 0.2192 | 1,621.0215 | 0.157098 | -460.161339 | -460.15166 | -460.150716 | -460.196813 | 35.052 | OCCC(=O)C1CC1O | O=C(CCO)C1CC1O | false | CCCC(C)C1CC1C | C1CC1 | 130.143 | 30.8236 | -0.6813 | 3 | 2 |
64,111 | 3.60443 | 1.06931 | 1.00899 | 1.1902 | 82.6 | -0.246 | -0.028 | 0.2179 | 1,260.1152 | 0.145672 | -401.939131 | -401.929952 | -401.929008 | -401.973471 | 34.035 | CC1(C)COC(=N1)C#C | C#CC1=NC(C)(C)CO1 | false | CCC1CCC(C)(C)C1 | C1=NCCO1 | 123.155 | 36.299 | 0.8269 | 2 | 0 |
70,551 | 2.54463 | 1.56132 | 1.16118 | 2.9285 | 78.78 | -0.2205 | -0.0093 | 0.2113 | 1,112.3701 | 0.171765 | -403.158497 | -403.150191 | -403.149246 | -403.191179 | 32.923 | CC12CC1NCC(=O)C2 | CC12CC(=O)CNC1C2 | false | CC1CCC2CC2(C)C1 | O=C1CNC2CC2C1 | 125.171 | 34.1387 | 0.3274 | 2 | 1 |
113,360 | 2.25352 | 1.14089 | 0.85912 | 3.3136 | 73.43 | -0.2531 | -0.041 | 0.2121 | 1,396.9229 | 0.155805 | -460.146541 | -460.136338 | -460.135394 | -460.182587 | 35.648 | CCC1OC1(CO)C=O | CCC1OC1(C=O)CO | false | CCC1CC1(CC)CC | C1CO1 | 130.143 | 31.0448 | -0.2748 | 3 | 1 |
117,960 | 3.70465 | 0.7109 | 0.64412 | 2.4556 | 80.26 | -0.2585 | 0.0338 | 0.2923 | 1,789.6206 | 0.192177 | -441.488666 | -441.477487 | -441.476542 | -441.525879 | 39.05 | COC(=N)C(C)CCO | COC(=N)C(C)CCO | true | CCCC(C)C(C)CC | 131.175 | 35.6025 | 0.62857 | 3 | 2 | |
68,487 | 2.53566 | 1.59317 | 1.21654 | 1.435 | 84.17 | -0.2497 | 0.0793 | 0.3289 | 1,122.2066 | 0.208815 | -388.300639 | -388.292613 | -388.291668 | -388.332332 | 33.944 | OC12CC(C1)CCCC2 | OC12CCCCC(C1)C2 | false | CC12CCCCC(C1)C2 | C1CCC2CC(C1)C2 | 126.199 | 36.1418 | 1.7015 | 1 | 1 |
41,055 | 3.21494 | 2.16858 | 1.91399 | 1.6969 | 73.55 | -0.2249 | 0.0504 | 0.2753 | 795.61 | 0.138065 | -384.553074 | -384.547279 | -384.546335 | -384.582732 | 25.501 | C1OC23C4C5C4C12CC35 | C1OC23C4CC12C1C4C13 | false | C1CC23C4CC12C1C4C13 | C1OC23C4CC12C1C4C13 | 120.151 | 29.693 | 0.6511 | 1 | 0 |
12,869 | 2.74158 | 2.44228 | 1.83791 | 1.7796 | 67.49 | -0.2373 | 0.0183 | 0.2556 | 814.0724 | 0.142368 | -363.868327 | -363.860785 | -363.85984 | -363.899855 | 28.316 | CC1C2N=COC12C | CC1C2N=COC12C | true | CC1C2CCCC12C | C1=NC2CC2O1 | 111.144 | 30.934 | 0.8219 | 2 | 0 |
5,146 | 6.26334 | 1.32101 | 1.0982 | 3.281 | 67.76 | -0.2222 | 0.0311 | 0.2533 | 1,012.4001 | 0.10817 | -341.589856 | -341.582651 | -341.581707 | -341.621857 | 26.606 | C#CCC1=CNC=N1 | C#CCc1c[nH]cn1 | false | CCCC1CCCC1 | c1c[nH]cn1 | 106.128 | 31.1247 | 0.5854 | 1 | 1 |
121,713 | 6.60922 | 0.55493 | 0.51684 | 5.8084 | 75.3 | -0.2517 | -0.0198 | 0.2319 | 2,037.6494 | 0.158283 | -456.371428 | -456.361149 | -456.360205 | -456.4081 | 35.36 | OCCCC(=N)NC=O | N=C(CCCO)NC=O | false | CCCCC(C)CCC | 130.147 | 33.2462 | -0.51783 | 3 | 3 | |
79,155 | 4.5254 | 1.20843 | 1.14021 | 2.4127 | 74.84 | -0.2353 | 0.0786 | 0.3139 | 1,122.4123 | 0.160028 | -422.982632 | -422.975037 | -422.974092 | -423.01434 | 30.54 | CC1OC2C3C(O)C2C13 | CC1OC2C3C(O)C2C13 | true | CC1CC2C3C(C)C2C13 | C1OC2C3CC2C13 | 126.155 | 30.8118 | 0.0104 | 2 | 1 |
23,495 | 3.41709 | 1.46592 | 1.26083 | 1.8153 | 71.67 | -0.2246 | 0.0176 | 0.2422 | 997.9061 | 0.125187 | -437.80489 | -437.797841 | -437.796897 | -437.836381 | 27.937 | ON=C1C2C3OCC1C23 | ON=C1C2COC3C1C23 | false | CCC1C2CCC3C1C23 | N=C1C2COC3C1C23 | 125.127 | 29.4315 | 0.0912 | 3 | 1 |
87,531 | 2.51353 | 1.55409 | 1.15418 | 3.2852 | 81.16 | -0.2349 | -0.007 | 0.228 | 1,120.5049 | 0.158722 | -385.872339 | -385.863968 | -385.863024 | -385.905244 | 32.128 | CC1CC11C2CC2C1=O | CC1CC12C(=O)C1CC12 | false | CC1CC12C(C)C1CC12 | O=C1C2CC2C12CC2 | 122.167 | 32.818 | 1.2314 | 1 | 0 |
110,479 | 4.25287 | 1.35977 | 1.3461 | 1.5143 | 74.03 | -0.2241 | 0.0638 | 0.2879 | 1,015.7351 | 0.148782 | -401.839031 | -401.831957 | -401.831012 | -401.870832 | 27.75 | COC1C2C3C4C3N2C14 | COC1C2C3C4C1N2C34 | false | CCC1C2C3C1C1C2C31 | C1C2C3C4C1N2C34 | 123.155 | 30.98 | -0.304 | 2 | 0 |
38,953 | 2.74929 | 1.62924 | 1.34107 | 0.2685 | 86.68 | -0.2558 | 0.073 | 0.3289 | 1,072.5974 | 0.210486 | -351.172355 | -351.164921 | -351.163977 | -351.20439 | 31.131 | C1C2CC3CCCC3C12 | C1CC2CC3CC3C2C1 | false | C1CC2CC3CC3C2C1 | C1CC2CC3CC3C2C1 | 122.211 | 37.045 | 2.4425 | 0 | 0 |
28,308 | 5.10433 | 1.28789 | 1.03649 | 3.1059 | 81.04 | -0.1739 | -0.019 | 0.1548 | 1,104.8099 | 0.127864 | -396.975461 | -396.968301 | -396.967357 | -397.006799 | 28.246 | NC1=CN2CC=CC2=N1 | Nc1cn2c(n1)C=CC2 | false | CC1CC2CCCC2C1 | C1=Cc2nccn2C1 | 121.143 | 35.6734 | 0.4921 | 3 | 1 |
119,629 | 4.12954 | 0.92099 | 0.84703 | 0.5661 | 70.81 | -0.23 | 0.0763 | 0.3063 | 1,382.1485 | 0.15875 | -460.12981 | -460.121053 | -460.120109 | -460.163743 | 32.484 | OCCC12CC1OCO2 | OCCC12CC1OCO2 | true | CCCC12CCCC1C2 | C1OC2CC2O1 | 130.143 | 29.8758 | -0.1158 | 3 | 1 |
61,171 | 2.7938 | 0.98893 | 0.90786 | 4.4655 | 86.61 | -0.2276 | 0.0289 | 0.2564 | 1,424.2383 | 0.203103 | -384.472393 | -384.461436 | -384.460492 | -384.508137 | 40.649 | CN(CC#N)C(C)(C)C | CN(CC#N)C(C)(C)C | true | CCCC(C)C(C)(C)C | 126.203 | 37.996 | 1.24028 | 2 | 0 | |
29,322 | 3.24433 | 1.27474 | 0.92565 | 5.2348 | 80.78 | -0.2392 | -0.0358 | 0.2034 | 1,217.3981 | 0.124032 | -400.807795 | -400.799089 | -400.798145 | -400.841258 | 31.191 | CC1=COC(C#N)=C1C | Cc1coc(C#N)c1C | false | CCC1CCC(C)C1C | c1ccoc1 | 121.139 | 32.897 | 1.76812 | 2 | 0 |
116,046 | 3.08779 | 1.21316 | 0.91833 | 0.9175 | 88.23 | -0.2169 | -0.0267 | 0.1902 | 1,320.6503 | 0.183024 | -387.097494 | -387.088651 | -387.087707 | -387.131292 | 33.774 | CCC1OCC=CC=C1 | CCC1C=CC=CCO1 | false | CCC1CCCCCC1 | C1=CCOCC=C1 | 124.183 | 38.311 | 1.9076 | 1 | 0 |
72,912 | 2.65395 | 1.76093 | 1.39799 | 1.9818 | 76.64 | -0.2239 | 0.0708 | 0.2947 | 996.2314 | 0.172596 | -403.111747 | -403.104104 | -403.10316 | -403.143468 | 31.328 | OC12CCC1C1CN1C2 | OC12CCC1C1CN1C2 | true | CC12CCC1C1CC1C2 | C1CC2C1CN1CC21 | 125.171 | 33.0348 | -0.1747 | 2 | 1 |
56,181 | 3.7193 | 0.77144 | 0.69872 | 3.0989 | 75.94 | -0.2383 | 0.0377 | 0.2761 | 1,633.6905 | 0.168312 | -440.305022 | -440.294381 | -440.293437 | -440.342191 | 37.728 | NC(=O)CCC1(O)CC1 | NC(=O)CCC1(O)CC1 | true | CC(C)CCC1(C)CC1 | C1CC1 | 129.159 | 32.6122 | -0.2232 | 2 | 2 |
76,459 | 2.13527 | 1.30468 | 1.18949 | 3.4082 | 78.53 | -0.2445 | -0.0333 | 0.2112 | 1,187.4567 | 0.15594 | -423.044653 | -423.034747 | -423.033803 | -423.079179 | 35.519 | CC1C(C)C1(C=O)C=O | CC1C(C)C1(C=O)C=O | true | CCC1(CC)C(C)C1C | C1CC1 | 126.155 | 32.889 | 0.6564 | 2 | 0 |
80,198 | 2.223 | 1.56909 | 1.21866 | 3.8822 | 77.86 | -0.2437 | -0.0003 | 0.2434 | 1,080.2998 | 0.122918 | -400.711164 | -400.702723 | -400.701779 | -400.743994 | 31.983 | CC1C2NC(=O)C12C#C | C#CC12C(=O)NC1C2C | false | CCC12C(C)CC1C2C | O=C1NC2CC12 | 121.139 | 32.3607 | -0.2459 | 1 | 1 |
65,059 | 2.18654 | 1.7569 | 1.1488 | 5.6575 | 76.1 | -0.2558 | 0.027 | 0.2827 | 1,087.7727 | 0.148189 | -398.091447 | -398.082658 | -398.081714 | -398.124808 | 33.548 | NC1(CC1)C1(CN1)C#N | N#CC1(C2(N)CC2)CN1 | false | CCC1(C2(C)CC2)CC1 | C1CC1C1CN1 | 123.159 | 32.4991 | -0.65672 | 3 | 2 |
7,782 | 3.0521 | 1.89508 | 1.24855 | 3.2561 | 73.4 | -0.2524 | 0.025 | 0.2774 | 999.1601 | 0.167021 | -365.097141 | -365.08934 | -365.088396 | -365.129259 | 29.812 | CC1CCCC(=N)O1 | CC1CCCC(=N)O1 | true | CC1CCCC(C)C1 | N=C1CCCCO1 | 113.16 | 32.1247 | 1.55267 | 2 | 1 |
96,662 | 4.29538 | 0.80449 | 0.76913 | 4.1075 | 70.35 | -0.265 | -0.0887 | 0.1763 | 1,504.1373 | 0.119516 | -475.049065 | -475.038908 | -475.037964 | -475.085679 | 33.689 | CN=C(C)OC(=O)C=O | CN=C(C)OC(=O)C=O | true | CCC(C)CC(C)CC | 129.115 | 31.189 | -0.2233 | 4 | 0 | |
62,340 | 4.0095 | 1.13626 | 1.0843 | 3.7273 | 72.96 | -0.2666 | -0.0207 | 0.2458 | 1,121.4055 | 0.110188 | -420.587254 | -420.579065 | -420.578121 | -420.61986 | 30.873 | CC1(C#C)C2OC(=O)C12 | C#CC1(C)C2OC(=O)C21 | false | CCC1(C)C2CC(C)C21 | O=C1OC2CC12 | 122.123 | 30.31 | 0.1811 | 2 | 0 |
13,560 | 2.75807 | 1.52804 | 1.11282 | 2.9533 | 72.44 | -0.2463 | -0.0212 | 0.2251 | 1,112.2533 | 0.163415 | -365.05055 | -365.041247 | -365.040303 | -365.085475 | 32.736 | CC(C=O)C1NC1C | CC(C=O)C1NC1C | true | CCC(C)C1CC1C | C1CN1 | 113.16 | 31.6137 | 0.1817 | 2 | 1 |
105,342 | 2.52042 | 1.45808 | 1.13476 | 3.2752 | 71.9 | -0.255 | 0.0165 | 0.2715 | 1,098.9779 | 0.136265 | -417.960044 | -417.951707 | -417.950763 | -417.993104 | 31.165 | OCC1(CN2CC12)C#N | N#CC1(CO)CN2CC21 | false | CCC1(CC)CC2CC21 | C1CN2CC12 | 124.143 | 30.4928 | -0.81352 | 3 | 1 |
59,332 | 3.06187 | 0.8708 | 0.82649 | 0.0276 | 96.56 | -0.2741 | 0.0819 | 0.3561 | 1,630.6934 | 0.250342 | -353.569145 | -353.558217 | -353.557273 | -353.604494 | 42.158 | CC(C)C1CC(C)(C)C1 | CC(C)C1CC(C)(C)C1 | true | CC(C)C1CC(C)(C)C1 | C1CCC1 | 126.243 | 41.343 | 3.0786 | 0 | 0 |
62,198 | 2.15908 | 1.07271 | 0.98699 | 3.6857 | 73.86 | -0.2701 | 0.0122 | 0.2823 | 1,314.3593 | 0.134065 | -417.956725 | -417.946664 | -417.94572 | -417.993341 | 35.106 | NC(COCC#C)C#N | C#CCOCC(N)C#N | false | CCCCCC(C)CC | 124.143 | 33.2404 | -0.51292 | 3 | 1 | |
16,670 | 3.13763 | 2.16037 | 1.56101 | 1.3891 | 66.78 | -0.2391 | 0.0695 | 0.3087 | 863.2313 | 0.153725 | -384.925245 | -384.917485 | -384.916541 | -384.957225 | 29.641 | CC1OC2CC2C1O | CC1OC2CC2C1O | true | CC1CC2CC2C1C | C1CC2CC2O1 | 114.144 | 28.4488 | 0.1545 | 2 | 1 |
9,058 | 5.09027 | 0.90255 | 0.79988 | 2.7374 | 67.91 | -0.2723 | 0.0054 | 0.2777 | 1,343.0857 | 0.116552 | -362.636303 | -362.627401 | -362.626457 | -362.670297 | 31.253 | OC(CCC#C)C#N | C#CCCC(O)C#N | false | CCCCC(C)CC | 109.128 | 29.6868 | 0.28428 | 2 | 1 | |
36,346 | 3.04 | 1.2374 | 1.04272 | 1.8154 | 77.18 | -0.2394 | 0.0303 | 0.2697 | 1,178.7485 | 0.1459 | -401.848259 | -401.839513 | -401.838569 | -401.881948 | 32.45 | C#CCN1CC11COC1 | C#CCN1CC12COC2 | false | CCCC1CC12CCC2 | C1NC12COC2 | 123.155 | 33.956 | -0.2958 | 2 | 0 |
31,677 | 6.5786 | 0.84497 | 0.75241 | 5.7735 | 76.92 | -0.2005 | -0.0276 | 0.1729 | 1,441.1938 | 0.124055 | -437.920025 | -437.911359 | -437.910415 | -437.956692 | 30.782 | COC1=CC(C=O)=CN1 | COc1cc(C=O)c[nH]1 | false | CCC1CCC(CC)C1 | c1cc[nH]c1 | 125.127 | 32.7322 | 0.8358 | 2 | 1 |
81,496 | 3.58813 | 1.25182 | 1.05377 | 3.1813 | 81.05 | -0.264 | 0.0292 | 0.2932 | 1,172.3214 | 0.160116 | -382.027493 | -382.018957 | -382.018013 | -382.060147 | 33.233 | CC1C2CC1C2(N)C#N | CC1C2CC1C2(N)C#N | true | CCC1(C)C2CC1C2C | C1C2CC1C2 | 122.171 | 33.2924 | 0.49328 | 2 | 1 |
24,898 | 3.52929 | 1.32225 | 0.96188 | 2.8763 | 69.96 | -0.2815 | -0.1221 | 0.1594 | 1,085.0242 | 0.066556 | -451.589679 | -451.582764 | -451.58182 | -451.621501 | 24.855 | O=C1OC(=CN=C1)C#N | N#Cc1cncc(=O)o1 | false | CCC1CCCC(C)C1 | O=c1cncco1 | 122.083 | 27.488 | -0.09352 | 4 | 0 |
89,266 | 2.55791 | 1.84005 | 1.36291 | 1.2469 | 71.07 | -0.2056 | 0.0609 | 0.2665 | 981.4113 | 0.14634 | -438.995651 | -438.987671 | -438.986727 | -439.027634 | 31.384 | CN1CC2(O)C3OC3C12 | CN1CC2(O)C3OC3C12 | true | CC1CC2(C)C3CC3C12 | C1NC2C1C1OC21 | 127.143 | 30.0288 | -1.1875 | 3 | 1 |
92,357 | 2.12753 | 1.89484 | 1.52086 | 1.7117 | 76.57 | -0.2483 | 0.0703 | 0.3185 | 1,011.1516 | 0.18427 | -424.249473 | -424.241277 | -424.240333 | -424.281701 | 33.079 | CC12CCC(CC1O)O2 | CC12CCC(CC1O)O2 | true | CC1CC2CCC1(C)C2 | C1CC2CCC1O2 | 128.171 | 33.1358 | 0.6887 | 2 | 1 |
16,638 | 3.20313 | 2.40731 | 1.60701 | 2.3182 | 61.16 | -0.2608 | 0.0104 | 0.2712 | 789.3741 | 0.120194 | -399.795329 | -399.788647 | -399.787703 | -399.82621 | 25.96 | OC1C2CC2OC1=N | N=C1OC2CC2C1O | false | CC1CC2CC2C1C | N=C1CC2CC2O1 | 113.116 | 26.7135 | -0.25673 | 3 | 2 |
47,508 | 2.81607 | 1.51342 | 1.11417 | 3.5226 | 69.45 | -0.2538 | 0.0067 | 0.2605 | 1,087.1531 | 0.136137 | -458.975673 | -458.967937 | -458.966993 | -459.008213 | 29.561 | O=C1COCC2(CC2)O1 | O=C1COCC2(CC2)O1 | true | CC1CCCC2(CC2)C1 | O=C1COCC2(CC2)O1 | 128.127 | 28.876 | 0.0924 | 3 | 0 |
48,071 | 2.8397 | 1.49339 | 1.15412 | 1.9798 | 66.63 | -0.2524 | -0.104 | 0.1484 | 1,046.2426 | 0.11022 | -457.69683 | -457.688849 | -457.687905 | -457.730287 | 28.721 | O=CC(=O)C12CC(C1)O2 | O=CC(=O)C12CC(C1)O2 | true | CCC(C)C12CC(C1)C2 | C1C2CC1O2 | 126.111 | 27.909 | -0.3142 | 3 | 0 |
14,713 | 9.7007 | 0.57965 | 0.55445 | 1.4338 | 91.21 | -0.2394 | -0.0078 | 0.2315 | 1,968.0764 | 0.151197 | -310.627892 | -310.618257 | -310.617312 | -310.662894 | 33.932 | CCCCC#CC#C | C#CC#CCCCC | false | CCCCCCCC | 106.168 | 36.134 | 1.8132 | 0 | 0 | |
60,469 | 3.87032 | 0.67873 | 0.6531 | 3.603 | 76.55 | -0.2588 | 0.071 | 0.3298 | 1,796.6971 | 0.179971 | -461.325868 | -461.315601 | -461.314657 | -461.362581 | 36.392 | CC(O)COCC1CO1 | CC(O)COCC1CO1 | true | CC(C)CCCC1CC1 | C1CO1 | 132.159 | 32.2398 | -0.2174 | 3 | 1 |
16,970 | 3.24355 | 2.24328 | 2.01687 | 2.436 | 65.73 | -0.2441 | 0.0783 | 0.3224 | 770.1778 | 0.157351 | -384.95165 | -384.945351 | -384.944407 | -384.981798 | 26.161 | OC1CC2COC1C2 | OC1CC2COC1C2 | true | CC1CC2CCC1C2 | C1CC2CC1CO2 | 114.144 | 28.4708 | 0.1561 | 2 | 1 |
103,089 | 2.20919 | 1.22801 | 1.00634 | 2.1122 | 86.25 | -0.2349 | 0.0522 | 0.2871 | 1,305.2891 | 0.179001 | -387.0466 | -387.035854 | -387.03491 | -387.081892 | 39.447 | CC1C(C#C)C1(C)CO | C#CC1C(C)C1(C)CO | false | CCC1C(C)C1(C)CC | C1CC1 | 124.183 | 36.6798 | 0.8841 | 1 | 1 |
99,264 | 4.21758 | 0.79587 | 0.74764 | 3.1512 | 69.2 | -0.2709 | -0.004 | 0.2668 | 1,565.0786 | 0.156445 | -497.33005 | -497.3197 | -497.318756 | -497.366134 | 36.494 | CC(O)COC(=O)CO | CC(O)COC(=O)CO | true | CCC(C)CCC(C)C | 134.131 | 29.7256 | -1.0973 | 4 | 2 | |
27,012 | 2.90098 | 1.31029 | 0.90772 | 3.5459 | 80.1 | -0.1933 | -0.0088 | 0.1844 | 1,211.7392 | 0.112284 | -416.849365 | -416.840683 | -416.839739 | -416.882477 | 32.195 | CC1=C(NC(=O)N1)C#C | C#Cc1[nH]c(=O)[nH]c1C | false | CCC1CC(C)CC1C | O=c1[nH]cc[nH]1 | 122.127 | 34.0854 | -0.00728 | 1 | 2 |
104,979 | 2.40223 | 1.27963 | 1.11064 | 2.0158 | 80.45 | -0.2594 | 0.0758 | 0.3352 | 1,250.0202 | 0.203393 | -425.410044 | -425.399787 | -425.398843 | -425.444389 | 39.719 | CC(C)(C)C1(CO)CO1 | CC(C)(C)C1(CO)CO1 | true | CCC1(C(C)(C)C)CC1 | C1CO1 | 130.187 | 35.2238 | 0.7938 | 2 | 1 |
70,937 | 3.41636 | 1.47228 | 1.26108 | 0.8943 | 75.04 | -0.2357 | 0.0717 | 0.3074 | 1,034.6953 | 0.160507 | -422.953075 | -422.945604 | -422.94466 | -422.984897 | 30.46 | OC12CC3(C1)OCCC23 | OC12CC3(C1)OCCC23 | true | CC12CC3(CCCC13)C2 | C1CC2C3CC2(C3)O1 | 126.155 | 30.9738 | 0.3002 | 2 | 1 |
36,259 | 5.37259 | 0.96752 | 0.9397 | 4.1154 | 76.82 | -0.2457 | 0.0315 | 0.2772 | 1,251.3152 | 0.13714 | -380.78098 | -380.773685 | -380.772741 | -380.81336 | 27.942 | N#CCC1C2C3CN2C13 | N#CCC1C2C3CN2C13 | true | CCCC1C2C3CC2C13 | C1C2C3CN2C13 | 120.155 | 31.492 | 0.21248 | 2 | 0 |
8,236 | 4.08937 | 1.29976 | 1.2783 | 2.0981 | 74.47 | -0.2428 | 0.0282 | 0.271 | 1,079.974 | 0.164818 | -365.063925 | -365.055271 | -365.054327 | -365.09732 | 31.43 | CC(C)N=C1CCO1 | CC(C)N=C1CCO1 | true | CC(C)CC1CCC1 | N=C1CCO1 | 113.16 | 33.14 | 1.2136 | 2 | 0 |
79,562 | 2.67067 | 1.70514 | 1.23981 | 5.7615 | 66.17 | -0.2714 | -0.0006 | 0.2708 | 971.8073 | 0.100376 | -436.622624 | -436.615267 | -436.614323 | -436.654471 | 28.034 | OC1C2C3OC3(C#N)C12 | N#CC12OC1C1C(O)C12 | false | CCC12CC1C1C(C)C12 | C1C2C1C1OC21 | 123.111 | 26.2038 | -0.73192 | 3 | 1 |
59,490 | 2.48828 | 1.06074 | 0.81929 | 1.3043 | 84.05 | -0.2609 | 0.0459 | 0.3068 | 1,459.1908 | 0.179246 | -387.045414 | -387.035085 | -387.034141 | -387.081262 | 37.875 | CC(C)C1OC1CC#C | C#CCC1OC1C(C)C | false | CCCC1CC1C(C)C | C1CO1 | 124.183 | 36.949 | 1.4331 | 1 | 0 |
102,870 | 2.12074 | 0.9632 | 0.69009 | 2.605 | 86.67 | -0.2512 | 0.0205 | 0.2717 | 1,676.4743 | 0.166771 | -403.111061 | -403.100161 | -403.099216 | -403.148035 | 38.002 | CCC(OC=NC)C#C | C#CC(CC)OC=NC | false | CCCCC(CC)CC | 125.171 | 38.413 | 1.0729 | 2 | 0 | |
121,213 | 2.18889 | 1.14603 | 0.82376 | 3.7963 | 76.9 | -0.2301 | -0.0213 | 0.2088 | 1,440.1728 | 0.168913 | -440.256741 | -440.246871 | -440.245927 | -440.292893 | 34.494 | CCOC1CNC1C=O | CCOC1CNC1C=O | true | CCCC1CCC1CC | C1CNC1 | 129.159 | 33.2687 | -0.4378 | 3 | 1 |
7,308 | 2.94957 | 1.71742 | 1.21593 | 2.382 | 62.36 | -0.2411 | 0.0065 | 0.2476 | 983.5233 | 0.130439 | -417.126672 | -417.118032 | -417.117088 | -417.159982 | 30.965 | CC(NC=O)C(N)=O | CC(NC=O)C(N)=O | true | CCCC(C)C(C)C | 116.12 | 27.8561 | -1.3938 | 2 | 2 | |
80,611 | 2.13216 | 1.8646 | 1.47097 | 1.466 | 77.31 | -0.2523 | 0.069 | 0.3213 | 1,018.665 | 0.183056 | -424.215175 | -424.206703 | -424.205759 | -424.247293 | 34.665 | CC1(O)C2CC(C2)C1O | CC1(O)C2CC(C2)C1O | true | CC1C2CC(C2)C1(C)C | C1CC2CC1C2 | 128.171 | 32.8446 | 0.1381 | 2 | 2 |
5,479 | 3.66867 | 1.9188 | 1.26077 | 3.958 | 62.14 | -0.2303 | -0.053 | 0.1773 | 870.1511 | 0.084975 | -414.702028 | -414.695251 | -414.694307 | -414.733063 | 24.573 | NC1=C(OC=N1)C=O | Nc1ncoc1C=O | false | CCC1CCCC1C | c1cocn1 | 112.088 | 26.3029 | 0.0693 | 4 | 1 |
20,337 | 5.75653 | 2.10883 | 1.77522 | 5.1866 | 63.19 | -0.2508 | -0.0139 | 0.2369 | 712.158 | 0.098123 | -357.564652 | -357.559234 | -357.55829 | -357.594114 | 21.221 | C1C2C1C1=CN=NN21 | c1nnn2c1C1CC12 | false | C1CC2C(C1)C1CC21 | c1nnn2c1C1CC12 | 107.116 | 26.417 | 0.3201 | 3 | 0 |
56,792 | 3.03285 | 1.0444 | 0.96058 | 4.1004 | 78.7 | -0.2425 | -0.0061 | 0.2364 | 1,295.3047 | 0.147434 | -401.966089 | -401.957054 | -401.956109 | -402.000827 | 31.951 | CC(C#N)C1=CCOC1 | CC(C#N)C1=CCOC1 | true | CCC(C)C1CCCC1 | C1=CCOC1 | 123.155 | 33.679 | 1.10268 | 2 | 0 |
85,171 | 2.2173 | 1.42409 | 0.94414 | 3.6534 | 80.16 | -0.237 | 0.0382 | 0.2752 | 1,273.2257 | 0.170763 | -403.162363 | -403.153214 | -403.15227 | -403.196916 | 33.937 | CC1NC(=O)C1C1CC1 | CC1NC(=O)C1C1CC1 | true | CC1CC(C)C1C1CC1 | O=C1NCC1C1CC1 | 125.171 | 33.8187 | 0.5309 | 1 | 1 |
14,279 | 3.32971 | 1.77086 | 1.70688 | 2.7931 | 70.61 | -0.2386 | -0.0147 | 0.2239 | 873.4052 | 0.154515 | -347.829645 | -347.822271 | -347.821327 | -347.86124 | 28.528 | CC1C2CC(=O)CC12 | CC1C2CC(=O)CC12 | true | CC1CC2C(C)C2C1 | O=C1CC2CC2C1 | 110.156 | 30.385 | 1.2314 | 1 | 0 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.