smiles stringlengths 11 107 | zinc_id int64 1.05k 2.36B | inchikey stringlengths 27 27 | mwt float64 250 567 | logp float64 -0.5 6.52 | reactive int64 0 0 | purchasable int64 10 10 | tranche_name stringclasses 1 value | features stringclasses 12 values | canonsmiles stringlengths 11 110 | isSmilesEqual bool 2 classes | generic_scaffold stringlengths 11 55 | scaffold stringlengths 0 52 | rdkit_WT float64 250 567 | rdkit_MR float64 32.9 152 | rdkit_LogP float64 -0.5 6.52 | rdkit_HA float64 0 10 | rdkit_HD float64 0 6 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
CC1CC(CO)(CN[C@@H]2CNC23CCCCC3)C1 | 2,072,180,815 | GDIRJHNMZWBIQB-ROKHWSDSSA-N | 252.402 | 1.659 | 0 | 10 | CDAE | null | CC1CC(CO)(CN[C@@H]2CNC23CCCCC3)C1 | true | CCC1(CCC2CCC23CCCCC3)CC(C)C1 | C1CCC2(CC1)NCC2NCC1CCC1 | 252.402 | 73.5262 | 1.6593 | 3 | 3 |
CC(C)CN1CCC[C@@H]1C(=O)NC[C@H]1C[C@@H]2COC[C@@H]2O1 | 1,471,759,274 | VPKYFAKJGRQBKW-TUVASFSCSA-N | 296.411 | 1.027 | 0 | 10 | CDAE | null | CC(C)CN1CCC[C@@H]1C(=O)NC[C@H]1C[C@@H]2COC[C@@H]2O1 | true | CC(C)CC1CCCC1C(C)CCC1CC2CCCC2C1 | O=C(NCC1CC2COCC2O1)C1CCCN1 | 296.411 | 80.0297 | 1.0269 | 4 | 1 |
CC1(C)[C@@H]2NCCC[C@@H]2[C@H]1OC(=O)N[C@@H]1CCOC1 | 2,119,886,129 | WNAKXZWEMFANIF-WRWGMCAJSA-N | 268.357 | 1.278 | 0 | 10 | CDAE | null | CC1(C)[C@@H]2NCCC[C@@H]2[C@H]1OC(=O)N[C@@H]1CCOC1 | true | CC(CC1CCCC1)CC1C2CCCCC2C1(C)C | O=C(NC1CCOC1)OC1CC2NCCCC21 | 268.357 | 70.9244 | 1.2781 | 4 | 2 |
CCc1nnsc1CN(C)C[C@@H]1CNC[C@@H]1C | 2,299,458,969 | ALZOFYBIXIWFFV-UWVGGRQHSA-N | 254.403 | 1.388 | 0 | 10 | CDAE | null | CCc1nnsc1CN(C)C[C@@H]1CNC[C@@H]1C | true | CCC1CCCC1CC(C)CC1CCCC1C | c1nnsc1CNCC1CCNC1 | 254.403 | 71.1447 | 1.3878 | 5 | 1 |
Cc1ccc2n1CCN(Cc1cc(CO)nn1C)[C@@H]2C | 2,208,331,070 | BWNWYWQPSUSESM-GFCCVEGCSA-N | 274.368 | 1.599 | 0 | 10 | CDAE | null | Cc1ccc2n1CCN(Cc1cc(CO)nn1C)[C@@H]2C | true | CCC1CC(C)C(CC2CCC3C(C)CCC3C2C)C1 | c1cc2n(c1)CCN(Cc1ccn[nH]1)C2 | 274.368 | 77.1248 | 1.59912 | 5 | 1 |
CN(C[C@H]1CCO1)[C@@H](CN)c1cnc2c(c1)CCC2 | 2,342,211,727 | DZAXMDMTSVAHKB-HIFRSBDPSA-N | 261.369 | 1.291 | 0 | 10 | CDAE | null | CN(C[C@H]1CCO1)[C@@H](CN)c1cnc2c(c1)CCC2 | true | CCC(C(C)CC1CCC1)C1CCC2CCCC2C1 | c1nc2c(cc1CNCC1CCO1)CCC2 | 261.369 | 75.0444 | 1.2908 | 4 | 1 |
COC(=O)[C@H]1CC[C@@H]1CN1CCCC[C@H](N(C)C)C1 | 2,228,950,814 | GFQIIRQMSCHZOO-RDBSUJKOSA-N | 268.401 | 1.602 | 0 | 10 | CDAE | null | COC(=O)[C@H]1CC[C@@H]1CN1CCCC[C@H](N(C)C)C1 | true | CCC(C)C1CCC1CC1CCCCC(C(C)C)C1 | C1CCCN(CC2CCC2)CC1 | 268.401 | 75.996 | 1.6017 | 4 | 0 |
CC1(CN2CC[C@H]3CCCC[C@H]3C2)CS(=O)(=O)C1 | 2,035,819,207 | PHCHQRLZYRFPDR-OLZOCXBDSA-N | 271.426 | 1.933 | 0 | 10 | CDAE | null | CC1(CN2CC[C@H]3CCCC[C@H]3C2)CS(=O)(=O)C1 | true | CC1(C)CC(C)(CC2CCC3CCCCC3C2)C1 | O=S1(=O)CC(CN2CCC3CCCCC3C2)C1 | 271.426 | 73.2658 | 1.9332 | 3 | 0 |
CO[C@@H]1C[C@@H](C)CC[C@@H]1N1CCC(N2CC(N)C2)CC1 | 2,233,413,177 | MSCWAJMUZPTNQX-VBNZEHGJSA-N | 281.444 | 1.297 | 0 | 10 | CDAE | null | CO[C@@H]1C[C@@H](C)CC[C@@H]1N1CCC(N2CC(N)C2)CC1 | true | CCC1CC(C)CCC1C1CCC(C2CC(C)C2)CC1 | C1CCC(N2CCC(N3CCC3)CC2)CC1 | 281.444 | 81.7434 | 1.2973 | 4 | 1 |
CNCC(=O)N1C[C@H](c2ccccc2)O[C@H](C(C)C)C1 | 1,615,964,981 | XQHTVAGRIBQNSW-LSDHHAIUSA-N | 276.38 | 1.831 | 0 | 10 | CDAE | null | CNCC(=O)N1C[C@@H](C(C)C)O[C@@H](c2ccccc2)C1 | false | CCCC(C)C1CC(C(C)C)CC(C2CCCCC2)C1 | c1ccc(C2CNCCO2)cc1 | 276.38 | 79.4007 | 1.8305 | 3 | 1 |
C[C@@H]1O[C@H](C)C[C@@H]1CN(C)C(=O)[C@H](N)C(C)(F)F | 2,065,155,609 | DUJNZDPQHDQZNO-RGOKHQFPSA-N | 264.316 | 1.241 | 0 | 10 | CDAE | null | C[C@@H]1C[C@H](CN(C)C(=O)[C@H](N)C(C)(F)F)[C@H](C)O1 | false | CC1CC(C)C(CC(C)C(C)C(C)C(C)(C)C)C1 | C1CCOC1 | 264.316 | 64.3494 | 1.2408 | 3 | 1 |
CCN(CC)C[C@@H](O)CNCC[C@H]1CC(C)(C)CCO1 | 2,288,007,088 | XADBXJNAJKBKMG-GJZGRUSLSA-N | 286.46 | 1.874 | 0 | 10 | CDAE | null | CCN(CC)C[C@@H](O)CNCC[C@H]1CC(C)(C)CCO1 | true | CCC(CC)CC(C)CCCCC1CCCC(C)(C)C1 | C1CCOCC1 | 286.46 | 84.0365 | 1.874 | 4 | 2 |
COCC[C@H](C)[C@@H](N)[C@H](O)c1c(C)nc2sccn12 | 1,920,359,416 | FRJKUYQCFRDNIA-XRNSZHNASA-N | 283.397 | 1.738 | 0 | 10 | CDAE | null | COCC[C@H](C)[C@@H](N)[C@H](O)c1c(C)nc2sccn12 | true | CCCCC(C)C(C)C(C)C1C(C)CC2CCCC21 | c1cn2ccsc2n1 | 283.397 | 76.3982 | 1.73752 | 6 | 2 |
CC[C@H](CCOC)C(=O)N1CCC(OC2CNC2)CC1 | 1,967,271,407 | HXWHJBMMWKVFLF-GFCCVEGCSA-N | 284.4 | 1.029 | 0 | 10 | CDAE | null | CC[C@H](CCOC)C(=O)N1CCC(OC2CNC2)CC1 | true | CCCCC(CC)C(C)C1CCC(CC2CCC2)CC1 | C1CC(OC2CNC2)CCN1 | 284.4 | 77.6187 | 1.0285 | 4 | 1 |
CCCOc1nccnc1O[C@H]1C[C@@H]2C[C@H]1C[C@H]2N | 2,330,923,962 | MLSCAGHKWNHXRK-YFKTTZPYSA-N | 263.341 | 1.77 | 0 | 10 | CDAE | null | CCCOc1nccnc1O[C@H]1C[C@@H]2C[C@H]1C[C@H]2N | true | CCCCC1CCCCC1CC1CC2CC1CC2C | c1cnc(OC2CC3CCC2C3)cn1 | 263.341 | 71.0404 | 1.77 | 5 | 1 |
CS[C@H]1C[C@H](C(=O)NC2(C(=N)NO)CCCC2)C1 | 2,314,289,139 | XYKZPPNOGSGVSQ-KYZUINATSA-N | 271.386 | 1.513 | 0 | 10 | CDAE | null | CS[C@H]1C[C@H](C(=O)NC2(C(=N)NO)CCCC2)C1 | true | CCC1CC(C(C)CC2(C(C)CC)CCCC2)C1 | O=C(NC1CCCC1)C1CCC1 | 271.386 | 72.0176 | 1.51307 | 4 | 4 |
CN[C@H](CC[C@H]1C[C@H]1C1CC1)C1(O)COCCOC1 | 2,091,948,922 | XBCBXLJQRDRDID-MELADBBJSA-N | 269.385 | 1.179 | 0 | 10 | CDAE | null | CN[C@H](CC[C@H]1C[C@H]1C1CC1)C1(O)COCCOC1 | true | CCC(CCC1CC1C1CC1)C1(C)CCCCCC1 | C(CC1COCCOC1)CC1CC1C1CC1 | 269.385 | 72.9905 | 1.1786 | 4 | 2 |
CC(C)n1cnc(CN2C[C@H](CN)C(C)(C)C2)n1 | 2,319,713,226 | SZRQKIDGGXKFSO-NSHDSACASA-N | 251.378 | 1.276 | 0 | 10 | CDAE | null | CC(C)n1cnc(CN2C[C@H](CN)C(C)(C)C2)n1 | true | CCC1CC(CC2CCC(C(C)C)C2)CC1(C)C | c1nc(CN2CCCC2)n[nH]1 | 251.378 | 72.0094 | 1.2757 | 5 | 1 |
Nc1ncc(C(=O)N[C@H]2CCOC2)c2ccccc12 | 236,370,403 | WBZMAHFSWZPWHS-VIFPVBQESA-N | 257.293 | 1.336 | 0 | 10 | CDAE | null | Nc1ncc(C(=O)N[C@H]2CCOC2)c2ccccc12 | true | CC1CCC(C(C)CC2CCCC2)C2CCCCC12 | O=C(NC1CCOC1)c1cncc2ccccc12 | 257.293 | 72.8456 | 1.3357 | 4 | 2 |
Cc1cc(O)cc(=O)n1CC(=O)O[C@H]1CC[C@H](C)C1 | 815,217,871 | KVWIDWQRGJKTRN-CABZTGNLSA-N | 265.309 | 1.594 | 0 | 10 | CDAE | null | Cc1cc(O)cc(=O)n1CC(=O)O[C@H]1CC[C@H](C)C1 | true | CC1CCC(CC(C)CC2C(C)CC(C)CC2C)C1 | O=C(Cn1ccccc1=O)OC1CCCC1 | 265.309 | 69.9988 | 1.59412 | 5 | 1 |
Cc1cc(C)n(C[C@H](CC2=CCCOC2)NN)n1 | 2,328,285,904 | HNRGDGRIQAONPN-ZDUSSCGKSA-N | 250.346 | 1.069 | 0 | 10 | CDAE | null | Cc1cc(C)n(C[C@H](CC2=CCCOC2)NN)n1 | true | CCC(CC1CCCCC1)CC1CC(C)CC1C | C1=C(CCCn2cccn2)COCC1 | 250.346 | 70.9481 | 1.06864 | 5 | 2 |
CCC[C@@H]1C[C@](O)([C@H](NC)c2c[nH]ccc2=N)CCO1 | 2,147,767,481 | BPIGVEXRSNDFQI-DFBGVHRSSA-N | 279.384 | 1.465 | 0 | 10 | CDAE | null | CCC[C@@H]1C[C@](O)([C@H](NC)c2c[nH]ccc2=N)CCO1 | true | CCCC1CCCC(C)(C(CC)C2CCCCC2C)C1 | N=c1cc[nH]cc1CC1CCOCC1 | 279.384 | 77.2799 | 1.46487 | 4 | 4 |
Cc1c(Cl)cccc1NC(=O)C[C@@H]1COC[C@@H]1N | 2,067,674,674 | WHPXKLNFNAWPNL-KOLCDFICSA-N | 268.744 | 1.951 | 0 | 10 | CDAE | null | Cc1c(Cl)cccc1NC(=O)C[C@@H]1COC[C@@H]1N | true | CC(CC1CCCC1C)CC1CCCC(C)C1C | O=C(CC1CCOC1)Nc1ccccc1 | 268.744 | 71.7201 | 1.95072 | 3 | 2 |
C[C@@H](CN(C)Cc1ccns1)NC(=O)COC(C)(C)C | 1,420,569,833 | YAMVKSNPXRUQGU-NSHDSACASA-N | 299.44 | 1.895 | 0 | 10 | CDAE | null | C[C@@H](CN(C)Cc1ccns1)NC(=O)COC(C)(C)C | true | CC(CCC(C)(C)C)CC(C)CC(C)CC1CCCC1 | c1cnsc1 | 299.44 | 81.7577 | 1.8947 | 5 | 1 |
Cc1ncc(CNCCN(C)C(=O)C(F)F)s1 | 1,714,677,912 | CKSYLVZXMCVIGS-UHFFFAOYSA-N | 263.313 | 1.265 | 0 | 10 | CDAE | null | Cc1ncc(CNCCN(C)C(=O)C(F)F)s1 | true | CC1CCC(CCCCC(C)C(C)C(C)C)C1 | c1cscn1 | 263.313 | 62.1987 | 1.26462 | 4 | 1 |
OC[C@@H](C1CC1)[C@@H](Nc1nccnc1F)C1CC1 | 858,561,068 | LUPFQCWFVZOTHP-QWRGUYRKSA-N | 251.305 | 1.825 | 0 | 10 | CDAE | null | OC[C@@H](C1CC1)[C@@H](Nc1nccnc1F)C1CC1 | true | CCC(C1CC1)C(CC1CCCCC1C)C1CC1 | c1cnc(NC(CC2CC2)C2CC2)cn1 | 251.305 | 65.4245 | 1.8247 | 4 | 2 |
CCN[C@H](c1ncncc1C)[C@@]1(O)CCCN(CC)C1 | 2,175,664,898 | IRRJXKOEFWIZHY-HUUCEWRRSA-N | 278.4 | 1.282 | 0 | 10 | CDAE | null | CCN[C@H](c1ncncc1C)[C@@]1(O)CCCN(CC)C1 | true | CCCC(C1CCCCC1C)C1(C)CCCC(CC)C1 | c1cc(CC2CCCNC2)ncn1 | 278.4 | 79.4845 | 1.28242 | 5 | 2 |
CC(C)c1cc(N2CCNCC23CCC3)nc(=N)[nH]1 | 2,117,289,028 | NPCSQJLNDKUKLX-UHFFFAOYSA-N | 261.373 | 1.345 | 0 | 10 | CDAE | null | CC(C)c1cc(N2CCNCC23CCC3)nc(=N)[nH]1 | true | CC1CC(C(C)C)CC(C2CCCCC23CCC3)C1 | N=c1nc(N2CCNCC23CCC3)cc[nH]1 | 261.373 | 75.3291 | 1.34487 | 4 | 3 |
CCN[C@@H](CO)[C@H](C)N1CCC(OCC(F)(F)F)CC1 | 2,236,265,469 | ZLCPJXZSJBBQAI-JQWIXIFHSA-N | 298.349 | 1.389 | 0 | 10 | CDAE | null | CCN[C@@H](CO)[C@H](C)N1CCC(OCC(F)(F)F)CC1 | true | CCCC(CC)C(C)C1CCC(CCC(C)(C)C)CC1 | C1CCNCC1 | 298.349 | 70.6145 | 1.3886 | 4 | 2 |
CCC(CC)(CN)Oc1ccc(C(=O)OC)nn1 | 2,040,776,348 | DHSOKOGGXRVKNK-UHFFFAOYSA-N | 253.302 | 1.16 | 0 | 10 | CDAE | null | CCC(CC)(CN)Oc1ccc(C(=O)OC)nn1 | true | CCC(C)C1CCC(CC(CC)(CC)CC)CC1 | c1ccnnc1 | 253.302 | 66.3669 | 1.1595 | 6 | 1 |
O=C(O)C1[C@@H]2CN(C(=O)c3c(F)ccc(F)c3F)C[C@@H]12 | 2,143,629,033 | GNCPXWFIWZQZRA-PHDIDXHHSA-N | 285.221 | 1.507 | 0 | 10 | CDAE | null | O=C(O)C1[C@@H]2CN(C(=O)c3c(F)ccc(F)c3F)C[C@@H]12 | true | CC(C)C1C2CC(C(C)C3C(C)CCC(C)C3C)CC21 | O=C(c1ccccc1)N1CC2CC2C1 | 285.221 | 60.3253 | 1.5065 | 2 | 1 |
CCc1nonc1CN1C[C@]2(C)CNC[C@@]2(C)C1 | 2,261,223,694 | SNWLWZBSGIJVRD-STQMWFEESA-N | 250.346 | 1.063 | 0 | 10 | CDAE | null | CCc1nonc1CN1C[C@]2(C)CNC[C@@]2(C)C1 | true | CCC1CCCC1CC1CC2(C)CCCC2(C)C1 | c1nonc1CN1CC2CNCC2C1 | 250.346 | 68.0367 | 1.0634 | 5 | 1 |
CNc1cccc(C(=O)N2C[C@H](OC)CC[C@H]2C)n1 | 687,194,970 | HXIFDUBDKDGUIT-GHMZBOCLSA-N | 263.341 | 1.763 | 0 | 10 | CDAE | null | CNc1cccc(C(=O)N2C[C@H](OC)CC[C@H]2C)n1 | true | CCC1CCCC(C(C)C2CC(CC)CCC2C)C1 | O=C(c1ccccn1)N1CCCCC1 | 263.341 | 74.3132 | 1.7628 | 4 | 1 |
C[C@H](O)c1cccnc1N1C[C@H]2[C@H](O)CCC[C@H]2C1 | 2,094,594,661 | MEJMGDOLPFGYSQ-CDGCEXEKSA-N | 262.353 | 1.732 | 0 | 10 | CDAE | null | C[C@H](O)c1cccnc1N1C[C@@H]2CCC[C@@H](O)[C@@H]2C1 | false | CC(C)C1CCCCC1C1CC2CCCC(C)C2C1 | c1ccc(N2CC3CCCCC3C2)nc1 | 262.353 | 73.9216 | 1.7321 | 4 | 2 |
Fc1cccc(OCc2nc(C3CNC3)no2)c1F | 2,089,428,234 | LLXJXIQLUDJXQM-UHFFFAOYSA-N | 267.235 | 1.614 | 0 | 10 | CDAE | null | Fc1cccc(OCc2nc(C3CNC3)no2)c1F | true | CC1CCCC(CCC2CCC(C3CCC3)C2)C1C | c1ccc(OCc2nc(C3CNC3)no2)cc1 | 267.235 | 60.5987 | 1.6136 | 5 | 1 |
COC(=O)[C@@H](CN1CCC[C@H](C(F)(F)F)C1)NC1CC1 | 88,435,386 | VZIILOWLBYMDQK-GXSJLCMTSA-N | 294.317 | 1.554 | 0 | 10 | CDAE | null | COC(=O)[C@@H](CN1CCC[C@H](C(F)(F)F)C1)NC1CC1 | true | CCC(C)C(CC1CC1)CC1CCCC(C(C)(C)C)C1 | C1CCN(CCNC2CC2)CC1 | 294.317 | 67.1807 | 1.5543 | 4 | 1 |
O=C(O)[C@]1(N[C@H]2C[C@H](CF)C2)COC2(CCCC2)C1 | 2,351,446,812 | XULUUVVKNAEOMF-JTNHKYCSSA-N | 271.332 | 1.881 | 0 | 10 | CDAE | null | O=C(O)[C@]1(N[C@H]2C[C@H](CF)C2)COC2(CCCC2)C1 | true | CCC1CC(CC2(C(C)C)CCC3(CCCC3)C2)C1 | C1CC(NC2COC3(CCCC3)C2)C1 | 271.332 | 67.7575 | 1.8806 | 3 | 2 |
CC1(C)C[C@@H](O)C[C@H](NC(=O)CNC2CCC2)C1 | 2,259,871,189 | GNHKUWLNQOQVPL-RYUDHWBXSA-N | 254.374 | 1.184 | 0 | 10 | CDAE | null | CC1(C)C[C@@H](O)C[C@H](NC(=O)CNC2CCC2)C1 | true | CC(CCC1CCC1)CC1CC(C)CC(C)(C)C1 | O=C(CNC1CCC1)NC1CCCCC1 | 254.374 | 71.2112 | 1.1843 | 3 | 3 |
O=C(N[C@H]1C=C[C@H](C(=O)O)C1)c1ccc2nccn2c1 | 2,159,801,031 | QPDBMINVMGITKW-ONGXEEELSA-N | 271.276 | 1.093 | 0 | 10 | CDAE | null | O=C(N[C@H]1C=C[C@H](C(=O)O)C1)c1ccc2nccn2c1 | true | CC(C)C1CCC(CC(C)C2CCC3CCCC3C2)C1 | O=C(NC1C=CCC1)c1ccc2nccn2c1 | 271.276 | 71.329 | 1.0934 | 4 | 2 |
CC1(C)CCCC[C@@H]1NC(=O)C(=O)NCC[C@H]1CCOC1 | 353,863,201 | KNCQSZYHSATXMH-STQMWFEESA-N | 296.411 | 1.614 | 0 | 10 | CDAE | null | CC1(C)CCCC[C@@H]1NC(=O)C(=O)NCC[C@H]1CCOC1 | true | CC(CCCC1CCCC1)C(C)CC1CCCCC1(C)C | O=C(NCCC1CCOC1)C(=O)NC1CCCCC1 | 296.411 | 80.7324 | 1.6142 | 3 | 2 |
O=C(NCC1(C(=O)O)CCOCC1)[C@@H]1C[C@@H]2CCC[C@H]21 | 1,966,689,522 | KSVOOEFPGJIYFR-QJPTWQEYSA-N | 281.352 | 1.42 | 0 | 10 | CDAE | null | O=C(NCC1(C(=O)O)CCOCC1)[C@@H]1C[C@@H]2CCC[C@H]21 | true | CC(CCC1(C(C)C)CCCCC1)C1CC2CCCC21 | O=C(NCC1CCOCC1)C1CC2CCCC21 | 281.352 | 72.0695 | 1.4202 | 3 | 2 |
CC[C@@H]1C(=O)NCCN1C(=O)Nc1cccc(C2CC2)n1 | 297,102,318 | WKTMKJRWSIIFTK-GFCCVEGCSA-N | 288.351 | 1.701 | 0 | 10 | CDAE | null | CC[C@@H]1C(=O)NCCN1C(=O)Nc1cccc(C2CC2)n1 | true | CCC1C(C)CCCC1C(C)CC1CCCC(C2CC2)C1 | O=C1CN(C(=O)Nc2cccc(C3CC3)n2)CCN1 | 288.351 | 79.0254 | 1.7013 | 3 | 2 |
NNc1ncc(Cl)c(O[C@@H]2CC[C@H]3C[C@@H]2C3)n1 | 2,021,281,849 | BUQMIIHKNBUQFX-BKPPORCPSA-N | 254.721 | 1.983 | 0 | 10 | CDAE | null | NNc1ncc(Cl)c(O[C@@H]2CC[C@H]3C[C@@H]2C3)n1 | true | CCC1CCC(C)C(CC2CCC3CC2C3)C1 | c1cc(OC2CCC3CC2C3)ncn1 | 254.721 | 64.7161 | 1.983 | 5 | 2 |
CN(C(=O)[C@@H]1C[C@]12CCOC2)[C@@H]1CCN(C2CC2)C1 | 359,306,289 | BZHJNRPRWJHNSG-IPYPFGDCSA-N | 264.369 | 1.108 | 0 | 10 | CDAE | null | CN(C(=O)[C@@H]1C[C@]12CCOC2)[C@@H]1CCN(C2CC2)C1 | true | CC(C1CCC(C2CC2)C1)C(C)C1CC12CCCC2 | O=C(NC1CCN(C2CC2)C1)C1CC12CCOC2 | 264.369 | 71.746 | 1.1081 | 3 | 0 |
NN[C@@H](c1cnc2ccccc2n1)[C@@H]1CC1(F)F | 2,257,485,456 | IFNYMPNDTHCQCV-WRWORJQWSA-N | 250.252 | 1.789 | 0 | 10 | CDAE | null | NN[C@@H](c1cnc2ccccc2n1)[C@@H]1CC1(F)F | true | CCC(C1CCC2CCCCC2C1)C1CC1(C)C | c1ccc2nc(CC3CC3)cnc2c1 | 250.252 | 62.6561 | 1.7894 | 4 | 2 |
COC(=O)c1ccc(CN[C@@H]2CC[C@@H]3CN(C)C[C@H]32)[nH]1 | 1,413,281,728 | XEWCUDFCMGBIRZ-RAIGVLPGSA-N | 277.368 | 1.231 | 0 | 10 | CDAE | null | COC(=O)c1ccc(CN[C@@H]2CC[C@@H]3CN(C)C[C@H]32)[nH]1 | true | CCC(C)C1CCC(CCC2CCC3CC(C)CC23)C1 | c1c[nH]c(CNC2CCC3CNCC32)c1 | 277.368 | 76.4709 | 1.2311 | 4 | 2 |
O=C(O)[C@H]1CCCCN1C(=O)[C@@H]1OC[C@H]2CCCC[C@H]21 | 2,233,180,316 | CJOVWJVTOUCBON-FDYHWXHSSA-N | 281.352 | 1.657 | 0 | 10 | CDAE | null | O=C(O)[C@H]1CCCCN1C(=O)[C@@H]1OC[C@H]2CCCC[C@H]21 | true | CC(C)C1CCCCC1C(C)C1CCC2CCCCC21 | O=C(C1OCC2CCCCC21)N1CCCCC1 | 281.352 | 72.1758 | 1.6573 | 3 | 1 |
CN1C(=O)N(CCC2SCCS2)C(=O)C1(C)C | 853,090,064 | WKDBSAHJFBKXGI-UHFFFAOYSA-N | 274.411 | 1.855 | 0 | 10 | CDAE | null | CN1C(=O)N(CCC2SCCS2)C(=O)C1(C)C | true | CC1C(CCC2CCCC2)C(C)C(C)(C)C1C | O=C1CNC(=O)N1CCC1SCCS1 | 274.411 | 72.272 | 1.8552 | 4 | 0 |
COc1cncc([C@H](CN)N2C[C@@H](C)[C@@H](F)C2)c1 | 2,035,306,627 | HIVDZQRPOZRIOI-ICCXJUOJSA-N | 253.321 | 1.38 | 0 | 10 | CDAE | null | COc1cncc([C@H](CN)N2C[C@@H](C)[C@@H](F)C2)c1 | true | CCC1CCCC(C(CC)C2CC(C)C(C)C2)C1 | c1cncc(CN2CCCC2)c1 | 253.321 | 68.2174 | 1.3798 | 4 | 1 |
C[C@@H]1CCCC[C@]1(O)CNC(=O)[C@H]1CCC[C@H](CN)C1 | 2,201,457,123 | YPBYKICQAOFMPG-HOSILWTGSA-N | 282.428 | 1.809 | 0 | 10 | CDAE | null | C[C@@H]1CCCC[C@]1(O)CNC(=O)[C@H]1CCC[C@H](CN)C1 | true | CCC1CCCC(C(C)CCC2(C)CCCCC2C)C1 | O=C(NCC1CCCCC1)C1CCCCC1 | 282.428 | 80.0939 | 1.8089 | 3 | 3 |
CC1(C)C[C@@](C(=O)O)(N2CC[C@@](F)(CO)C2)C1(C)C | 2,351,040,551 | CLBGYOPBWKXJAJ-KBPBESRZSA-N | 273.348 | 1.672 | 0 | 10 | CDAE | null | CC1(C)C[C@@](C(=O)O)(N2CC[C@@](F)(CO)C2)C1(C)C | true | CCC1(C)CCC(C2(C(C)C)CC(C)(C)C2(C)C)C1 | C1CC(N2CCCC2)C1 | 273.348 | 69.6606 | 1.6722 | 3 | 2 |
NC[C@@H]1CCCC[C@@H]1NC(=O)c1ccnc(Cl)n1 | 723,348,129 | SAXHDTAPHKCDHL-IUCAKERBSA-N | 268.748 | 1.377 | 0 | 10 | CDAE | null | NC[C@@H]1CCCC[C@@H]1NC(=O)c1ccnc(Cl)n1 | true | CCC1CCCCC1CC(C)C1CCCC(C)C1 | O=C(NC1CCCCC1)c1ccncn1 | 268.748 | 69.3086 | 1.3773 | 4 | 2 |
NC(=S)[C@@H]1CC(F)(F)CN1C(=O)CCOC1CC1 | 2,258,194,597 | JIECGBFFJCFTBS-QMMMGPOBSA-N | 278.324 | 1.078 | 0 | 10 | CDAE | null | NC(=S)[C@@H]1CC(F)(F)CN1C(=O)CCOC1CC1 | true | CC(C)C1CC(C)(C)CC1C(C)CCCC1CC1 | O=C(CCOC1CC1)N1CCCC1 | 278.324 | 65.4414 | 1.0778 | 3 | 1 |
O=S(=O)(C[C@H]1C[C@H]2COC[C@H](C2)C1)C[C@H]1CCCN1 | 2,265,083,217 | PJIOMDPEETURSK-XJFOESAGSA-N | 287.425 | 1.216 | 0 | 10 | CDAE | null | O=S(=O)(C[C@@H]1C[C@@H]2COC[C@@H](C2)C1)C[C@H]1CCCN1 | false | CC(C)(CC1CCCC1)CC1CC2CCCC(C2)C1 | O=S(=O)(CC1CC2COCC(C2)C1)CC1CCCN1 | 287.425 | 74.8185 | 1.2159 | 4 | 1 |
COC[C@@]1(C(=O)NC[C@H]2CCC2(F)F)CCCCN1 | 2,126,302,128 | LWMFJQMTWBBIDJ-ZYHUDNBSSA-N | 276.327 | 1.307 | 0 | 10 | CDAE | null | COC[C@@]1(C(=O)NC[C@H]2CCC2(F)F)CCCCN1 | true | CCCC1(C(C)CCC2CCC2(C)C)CCCCC1 | O=C(NCC1CCC1)C1CCCCN1 | 276.327 | 67.1414 | 1.3066 | 3 | 2 |
CN(C[C@@H]1C[C@@H]2C[C@H]2CO1)c1ccc(CCO)cn1 | 2,138,581,914 | ISRXGCCBZDFELP-IHRRRGAJSA-N | 262.353 | 1.478 | 0 | 10 | CDAE | null | CN(C[C@@H]1C[C@@H]2C[C@H]2CO1)c1ccc(CCO)cn1 | true | CCCC1CCC(C(C)CC2CCC3CC3C2)CC1 | c1ccc(NCC2CC3CC3CO2)nc1 | 262.353 | 74.2508 | 1.4776 | 4 | 1 |
CCO[C@@H]1CCN(C[C@@H]2CN(C(C)C)CCO2)C1 | 2,026,987,051 | NOIGQVKRWCJHDF-ZIAGYGMSSA-N | 256.39 | 1.206 | 0 | 10 | CDAE | null | CCO[C@@H]1CCN(C[C@@H]2CN(C(C)C)CCO2)C1 | true | CCCC1CCC(CC2CCCC(C(C)C)C2)C1 | C1CCN(CC2CNCCO2)C1 | 256.39 | 72.92 | 1.2064 | 4 | 0 |
CN1CCN(C2(CNCCP(C)(C)=O)CCC2)CC1 | 2,139,872,829 | DDDZUWMHMSJZDP-UHFFFAOYSA-N | 287.388 | 1.369 | 0 | 10 | CDAE | null | CN1CCN(C2(CNCCP(C)(C)=O)CCC2)CC1 | true | CC1CCC(C2(CCCCC(C)(C)C)CCC2)CC1 | C1CC(N2CCNCC2)C1 | 287.388 | 82.8432 | 1.3688 | 4 | 1 |
CCN[C@H]([C@H](C)C(C)C)[C@]1(O)CCn2ccnc21 | 1,922,515,461 | MNCGVZCJWSXEJJ-YRGRVCCFSA-N | 251.374 | 1.745 | 0 | 10 | CDAE | null | CCN[C@H]([C@H](C)C(C)C)[C@]1(O)CCn2ccnc21 | true | CCCC(C(C)C(C)C)C1(C)CCC2CCCC21 | c1cn2c(n1)CCC2 | 251.374 | 72.2075 | 1.7446 | 4 | 2 |
CNC[C@H](C)S(=O)(=O)N(C)C[C@@H]1[C@H]2CCC(F)(F)[C@H]21 | 2,114,425,178 | IQDPUKYCJPYPQS-LNFKQOIKSA-N | 296.383 | 1.147 | 0 | 10 | CDAE | null | CNC[C@H](C)S(=O)(=O)N(C)C[C@@H]1[C@H]2CCC(F)(F)[C@H]21 | true | CCCC(C)C(C)(C)C(C)CC1C2CCC(C)(C)C21 | C1CC2CC2C1 | 296.383 | 69.5895 | 1.1472 | 3 | 1 |
CC1CC(CN)(C(=O)N2CCC[C@H](n3cccn3)C2)C1 | 2,171,246,712 | JZIBCKZMLIMQMV-OWYJLGKBSA-N | 276.384 | 1.422 | 0 | 10 | CDAE | null | CC1CC(CN)(C(=O)N2CCC[C@H](n3cccn3)C2)C1 | true | CCC1(C(C)C2CCCC(C3CCCC3)C2)CC(C)C1 | O=C(C1CCC1)N1CCCC(n2cccn2)C1 | 276.384 | 76.9634 | 1.4216 | 4 | 1 |
CC/C(C)=C/C(=O)NC[C@H](C)NC(=O)c1c[nH]cc1C | 1,704,021,393 | CADDKISROSXEJC-JXPAYYINSA-N | 277.368 | 1.914 | 0 | 10 | CDAE | null | CC/C(C)=C/C(=O)NC[C@H](C)NC(=O)c1c[nH]cc1C | true | CCC(C)CC(C)CCC(C)CC(C)C1CCCC1C | c1cc[nH]c1 | 277.368 | 79.5156 | 1.91392 | 2 | 3 |
C[C@@H](C(=O)Nc1ccc(N)cc1Cl)N1CC[C@@]1(C)CO | 2,153,561,267 | WVCQMXYQWBNBQJ-XPTSAGLGSA-N | 297.786 | 1.706 | 0 | 10 | CDAE | null | C[C@@H](C(=O)Nc1ccc(N)cc1Cl)N1CC[C@@]1(C)CO | true | CCC1(C)CCC1C(C)C(C)CC1CCC(C)CC1C | O=C(CN1CCC1)Nc1ccccc1 | 297.786 | 80.7699 | 1.7059 | 4 | 3 |
OC1(c2ccn3nncc3c2)C[C@H]2[C@H]3CC[C@@H](O3)[C@@H]2C1 | 2,186,165,588 | RNXFXHVMCJQDGK-AAVRWANBSA-N | 271.32 | 1.504 | 0 | 10 | CDAE | null | OC1(c2ccn3nncc3c2)C[C@@H]2[C@@H](C1)[C@H]1CC[C@H]2O1 | false | CC1(C2CCC3CCCC3C2)CC2C3CCC(C3)C2C1 | c1cn2nncc2cc1C1CC2C3CCC(O3)C2C1 | 271.32 | 70.9928 | 1.5043 | 5 | 1 |
Cc1nn(CC(=O)NC[C@@H]2CCC[C@@H](C)O2)c(C)c1N | 688,854,567 | UTTSPLRKZQFBLI-SKDRFNHKSA-N | 280.372 | 1.156 | 0 | 10 | CDAE | null | Cc1nn(CC(=O)NC[C@@H]2CCC[C@@H](C)O2)c(C)c1N | true | CC1CCCC(CCC(C)CC2CC(C)C(C)C2C)C1 | O=C(Cn1cccn1)NCC1CCCCO1 | 280.372 | 77.3091 | 1.15594 | 5 | 2 |
CCCN(CC(F)F)C(=O)N[C@H](C(=O)O)[C@H]1CCCO1 | 2,172,521,978 | BKZDFWFWGBCJTE-SCZZXKLOSA-N | 294.298 | 1.305 | 0 | 10 | CDAE | null | CCCN(CC(F)F)C(=O)N[C@H](C(=O)O)[C@H]1CCCO1 | true | CCCC(CC(C)C)C(C)CC(C(C)C)C1CCCC1 | C1CCOC1 | 294.298 | 66.7975 | 1.3053 | 3 | 2 |
CN[C@@H](c1ccncn1)[C@H](O)c1c(C)cccc1OC | 2,183,285,231 | GBZUZTWWZQRYMG-LSDHHAIUSA-N | 273.336 | 1.788 | 0 | 10 | CDAE | null | CN[C@@H](c1ccncn1)[C@H](O)c1c(C)cccc1OC | true | CCC1CCCC(C)C1C(C)C(CC)C1CCCCC1 | c1ccc(CCc2ccncn2)cc1 | 273.336 | 76.5235 | 1.78772 | 5 | 2 |
CCC(C)(C)NC(=O)CN(C)[C@@H](C)CNC(=O)C=C(C)C | 1,570,695,437 | KCODQHSKKXJLFX-ZDUSSCGKSA-N | 297.443 | 1.694 | 0 | 10 | CDAE | null | CCC(C)(C)NC(=O)CN(C)[C@@H](C)CNC(=O)C=C(C)C | true | CCC(C)(C)CC(C)CC(C)C(C)CCC(C)CC(C)C | 297.443 | 87.0454 | 1.6939 | 3 | 2 | |
CO[C@@H]1CCC[C@](CO)(CN2CC[C@@H](C3(O)CC3)C2)C1 | 2,187,053,560 | HWTWILCNUNSARH-RBSFLKMASA-N | 283.412 | 1.401 | 0 | 10 | CDAE | null | CO[C@@H]1CCC[C@](CO)(CN2CC[C@@H](C3(O)CC3)C2)C1 | true | CCC1CCCC(CC)(CC2CCC(C3(C)CC3)C2)C1 | C1CCC(CN2CCC(C3CC3)C2)CC1 | 283.412 | 77.5146 | 1.4009 | 4 | 2 |
CC(C)CNCCNC[C@H]1CCn2nccc2C1 | 2,046,635,066 | WNWKEZCJWRWPGK-ZDUSSCGKSA-N | 250.39 | 1.281 | 0 | 10 | CDAE | null | CC(C)CNCCNC[C@H]1CCn2nccc2C1 | true | CC(C)CCCCCCC1CCC2CCCC2C1 | c1cc2n(n1)CCCC2 | 250.39 | 74.6154 | 1.2807 | 4 | 2 |
Cc1cc(C(=O)N(C)Cc2cscn2)cc(NN)n1 | 227,979,912 | AWTPJKCWZDUTLL-UHFFFAOYSA-N | 277.353 | 1.404 | 0 | 10 | CDAE | null | Cc1cc(C(=O)N(C)Cc2cscn2)cc(NN)n1 | true | CCC1CC(C)CC(C(C)C(C)CC2CCCC2)C1 | O=C(NCc1cscn1)c1ccncc1 | 277.353 | 74.6956 | 1.40432 | 6 | 2 |
C1C[C@H](COc2nsc(C3CC3)n2)C2(CC2)N1 | 2,016,061,352 | FHFVORJGANQUOC-SECBINFHSA-N | 251.355 | 1.936 | 0 | 10 | CDAE | null | C1C[C@H](COc2nsc(C3CC3)n2)C2(CC2)N1 | true | C1CC(CCC2CCC(C3CC3)C2)C2(C1)CC2 | C1CC(COc2nsc(C3CC3)n2)C2(CC2)N1 | 251.355 | 65.4537 | 1.9364 | 5 | 1 |
O=C(O)[C@]1(NC2(CC3CCC3)CC2)C[C@@H]2COC[C@@H]21 | 2,346,007,222 | LNHBNLREXKUZCK-XUJVJEKNSA-N | 265.353 | 1.789 | 0 | 10 | CDAE | null | O=C(O)[C@]1(NC2(CC3CCC3)CC2)C[C@@H]2COC[C@@H]21 | true | CC(C)C1(CC2(CC3CCC3)CC2)CC2CCCC21 | C1CC(CC2(NC3CC4COCC43)CC2)C1 | 265.353 | 69.8415 | 1.7885 | 3 | 2 |
CC(C)N(C)CCCCNC(=O)[C@@]1(F)CCCNC1 | 1,968,912,908 | WQAWGZAXTZZRLK-CQSZACIVSA-N | 273.396 | 1.315 | 0 | 10 | CDAE | null | CC(C)N(C)CCCCNC(=O)[C@@]1(F)CCCNC1 | true | CC(C)C(C)CCCCCC(C)C1(C)CCCCC1 | C1CCNCC1 | 273.396 | 75.9524 | 1.3147 | 3 | 2 |
CCOCCOCCC[C@@](CC)(NC)C(=O)OCC | 2,087,819,191 | FWIWVNBWVNLMCL-CQSZACIVSA-N | 275.389 | 1.751 | 0 | 10 | CDAE | null | CCOCCOCCC[C@@](CC)(NC)C(=O)OCC | true | CCCCCCCCCC(CC)(CC)C(C)CCC | 275.389 | 75.2607 | 1.751 | 5 | 1 | |
CC[C@H](N)[C@H](c1ccccc1C)N1C[C@H](F)[C@H](O)C1 | 2,092,766,259 | QKWQIQLAYZNGOS-XQLPTFJDSA-N | 266.36 | 1.788 | 0 | 10 | CDAE | null | CC[C@H](N)[C@H](c1ccccc1C)N1C[C@@H](O)[C@@H](F)C1 | false | CCC(C)C(C1CC(C)C(C)C1)C1CCCCC1C | c1ccc(CN2CCCC2)cc1 | 266.36 | 74.6622 | 1.78802 | 3 | 2 |
CCC[C@]1(C(=O)N2CCC3(CCOC3)CC2)CCCN1 | 2,170,329,274 | CEVQCHGHDHZKBJ-MRXNPFEDSA-N | 280.412 | 1.938 | 0 | 10 | CDAE | null | CCC[C@]1(C(=O)N2CCC3(CCOC3)CC2)CCCN1 | true | CCCC1(C(C)C2CCC3(CCCC3)CC2)CCCC1 | O=C(C1CCCN1)N1CCC2(CCOC2)CC1 | 280.412 | 78.5587 | 1.9378 | 3 | 1 |
Cc1ncc(C(=O)O)c(N(C)CCOCC2CC2)n1 | 387,590,671 | ILHOHWPXQPOPDL-UHFFFAOYSA-N | 265.313 | 1.346 | 0 | 10 | CDAE | null | Cc1ncc(C(=O)O)c(N(C)CCOCC2CC2)n1 | true | CC1CCC(C(C)C)C(C(C)CCCCC2CC2)C1 | c1cc(NCCOCC2CC2)ncn1 | 265.313 | 70.5413 | 1.34602 | 5 | 1 |
CO[C@H]1COCC[C@H]1CC(=O)NC1CCCCC1 | 448,553,886 | DRJQTSAXNWSIGI-AAEUAGOBSA-N | 255.358 | 1.877 | 0 | 10 | CDAE | null | CO[C@H]1COCC[C@H]1CC(=O)NC1CCCCC1 | true | CCC1CCCCC1CC(C)CC1CCCCC1 | O=C(CC1CCOCC1)NC1CCCCC1 | 255.358 | 69.3557 | 1.8769 | 3 | 1 |
CCC[C@@H](CNc1nccc(C(=O)O)c1N)N(C)C | 2,104,156,591 | UBWZHUFBLUSDEL-VIFPVBQESA-N | 266.345 | 1.504 | 0 | 10 | CDAE | null | CCC[C@@H](CNc1nccc(C(=O)O)c1N)N(C)C | true | CCCC(CCC1CCCC(C(C)C)C1C)C(C)C | c1ccncc1 | 266.345 | 76.4814 | 1.5042 | 5 | 3 |
C[C@H](NC(=O)C12CCC(CC1)NC2)[C@@]12CC[C@@H](CO1)C2 | 2,201,823,819 | URGZRMBBCZFLQN-OGABVIOJSA-N | 278.396 | 1.592 | 0 | 10 | CDAE | null | C[C@H](NC(=O)C12CCC(CC1)NC2)[C@@]12CC[C@@H](CO1)C2 | true | CC(CC(C)C12CCC(CC1)C2)C12CCC(CC1)CC2 | O=C(NCC12CCC(CO1)C2)C12CCC(CC1)NC2 | 278.396 | 76.3204 | 1.5924 | 3 | 2 |
O=C(Nc1nnc(C2CC2)o1)[C@@]1(CCF)CCCN1 | 2,137,451,852 | NLVSVTDDGDHMDQ-LBPRGKRZSA-N | 268.292 | 1.367 | 0 | 10 | CDAE | null | O=C(Nc1nnc(C2CC2)o1)[C@@]1(CCF)CCCN1 | true | CCCC1(C(C)CC2CCC(C3CC3)C2)CCCC1 | O=C(Nc1nnc(C2CC2)o1)C1CCCN1 | 268.292 | 65.4624 | 1.3673 | 5 | 2 |
Cc1c(N)nc(C(C)C)[nH]c1=N[C@@H]1CNC(C)(C)C1 | 2,117,386,921 | GZEAIDXHMKVOCC-JTQLQIEISA-N | 263.389 | 1.465 | 0 | 10 | CDAE | null | Cc1c(N)nc(C(C)C)[nH]c1=N[C@@H]1CNC(C)(C)C1 | true | CC(C)C1CC(C)C(C)C(CC2CCC(C)(C)C2)C1 | c1cc(=NC2CCNC2)[nH]cn1 | 263.389 | 77.8758 | 1.46492 | 4 | 3 |
CS(=O)(=O)[C@H]1C[C@H](CC(=O)C2(O)CC(C3CC3)C2)C1 | 2,269,897,092 | ZGTVQQONNFXBGK-VKSKPSBYSA-N | 286.393 | 1.32 | 0 | 10 | CDAE | null | CS(=O)(=O)[C@H]1C[C@H](CC(=O)C2(O)CC(C3CC3)C2)C1 | true | CC(CC1CC(C(C)(C)C)C1)C1(C)CC(C2CC2)C1 | O=C(CC1CCC1)C1CC(C2CC2)C1 | 286.393 | 71.3776 | 1.3199 | 4 | 1 |
CC(C)n1cnnc1CNC[C@H]1CN2CCC1CC2 | 1,970,001,850 | SNPUBEQJGIJAHV-ZDUSSCGKSA-N | 263.389 | 1.29 | 0 | 10 | CDAE | null | CC(C)n1cnnc1CNC[C@H]1CN2CCC1CC2 | true | CC(C)C1CCCC1CCCC1CC2CCC1CC2 | c1nnc(CNCC2CN3CCC2CC3)[nH]1 | 263.389 | 74.7677 | 1.2904 | 5 | 1 |
CCC[C@H](C(=O)O)N(C)C(=O)[C@]12CCC[C@@H]1NCC2 | 2,102,206,651 | WKNCBGDNVHMFLZ-SUNKGSAMSA-N | 268.357 | 1.23 | 0 | 10 | CDAE | null | CCC[C@H](C(=O)O)N(C)C(=O)[C@]12CCC[C@@H]1NCC2 | true | CCCC(C(C)C)C(C)C(C)C12CCCC1CCC2 | C1CC2CCNC2C1 | 268.357 | 71.7935 | 1.2303 | 3 | 2 |
COC(=O)CC1(C[S@](=O)Cc2nn(C)cc2C)CC1 | 723,948,658 | OMOTYQNTCJFRFT-LJQANCHMSA-N | 284.381 | 1.321 | 0 | 10 | CDAE | null | COC(=O)CC1(C[S@](=O)Cc2nn(C)cc2C)CC1 | true | CCC(C)CC1(CC(C)CC2CC(C)CC2C)CC1 | O=S(Cc1cc[nH]n1)CC1CC1 | 284.381 | 72.9584 | 1.32052 | 5 | 0 |
COc1ccc(C(=O)NC[C@]2(C)CNC(C)(C)C2)cn1 | 2,236,683,529 | REHBEYOPYVMVFE-OAHLLOKOSA-N | 277.368 | 1.598 | 0 | 10 | CDAE | null | COc1ccc(C(=O)NC[C@]2(C)CNC(C)(C)C2)cn1 | true | CCC1CCC(C(C)CCC2(C)CCC(C)(C)C2)CC1 | O=C(NCC1CCNC1)c1cccnc1 | 277.368 | 77.9279 | 1.5982 | 4 | 2 |
CC[C@@H](NC)c1ccc(OCCN2CCOCC2)nc1 | 2,183,020,200 | LELMOYGPIZNMSK-CQSZACIVSA-N | 279.384 | 1.463 | 0 | 10 | CDAE | null | CC[C@@H](NC)c1ccc(OCCN2CCOCC2)nc1 | true | CCC(CC)C1CCC(CCCC2CCCCC2)CC1 | c1ccc(OCCN2CCOCC2)nc1 | 279.384 | 79.0827 | 1.4631 | 5 | 1 |
NC1CC(CS(=O)(=O)N[C@@H]2CC[C@@H]3CCC[C@H]32)C1 | 2,053,156,314 | OCDAHARINNJCNH-BEZKJRAVSA-N | 272.414 | 1.222 | 0 | 10 | CDAE | null | NC1CC(CS(=O)(=O)N[C@@H]2CC[C@@H]3CCC[C@H]32)C1 | true | CC1CC(CC(C)(C)CC2CCC3CCCC32)C1 | O=S(=O)(CC1CCC1)NC1CCC2CCCC21 | 272.414 | 71.4749 | 1.2218 | 3 | 2 |
C[C@H]1C[C@@H](N(C)C(=O)C2(CC(=O)O)CC2)CCO1 | 2,063,175,118 | YJVCILDGMRCAAO-UWVGGRQHSA-N | 255.314 | 1.267 | 0 | 10 | CDAE | null | C[C@H]1C[C@@H](N(C)C(=O)C2(CC(=O)O)CC2)CCO1 | true | CC(C)CC1(C(C)C(C)C2CCCC(C)C2)CC1 | O=C(NC1CCOCC1)C1CC1 | 255.314 | 65.1258 | 1.2672 | 3 | 1 |
COc1nc2sccn2c1CNC1CC(C)(O)C1 | 2,040,939,691 | RQFHUZFJJZHPPQ-UHFFFAOYSA-N | 267.354 | 1.407 | 0 | 10 | CDAE | null | COc1nc2sccn2c1CNC1CC(C)(O)C1 | true | CCC1CC2CCCC2C1CCC1CC(C)(C)C1 | c1cn2c(CNC3CCC3)cnc2s1 | 267.354 | 70.1065 | 1.4074 | 6 | 2 |
O=C(N[C@@]1(CF)CCNC1)[C@H]1CCc2ccccc2C1 | 1,967,063,602 | HCGHFWQNEDYZAU-GOEBONIOSA-N | 276.355 | 1.609 | 0 | 10 | CDAE | null | O=C(N[C@@]1(CF)CCNC1)[C@H]1CCc2ccccc2C1 | true | CCC1(CC(C)C2CCC3CCCCC3C2)CCCC1 | O=C(NC1CCNC1)C1CCc2ccccc2C1 | 276.355 | 76.2924 | 1.6093 | 2 | 2 |
C[C@@H]1CC[C@@H](O)CN1C[C@@H]1CCOC(C)(C)[C@@H]1O | 2,308,377,411 | NAZLGILZUDHXCL-YVECIDJPSA-N | 257.374 | 1.008 | 0 | 10 | CDAE | null | C[C@@H]1CC[C@@H](O)CN1C[C@@H]1CCOC(C)(C)[C@@H]1O | true | CC1CCC(C)C(CC2CCCC(C)(C)C2C)C1 | C1CCN(CC2CCOCC2)CC1 | 257.374 | 70.4206 | 1.0076 | 4 | 2 |
CN(Cc1cc[nH]n1)[C@@H]1CO[C@@]2(CCCOC2)C1 | 2,058,599,691 | WNDQDJULTVVGTO-STQMWFEESA-N | 251.33 | 1.18 | 0 | 10 | CDAE | null | CN(Cc1cc[nH]n1)[C@@H]1CO[C@@]2(CCCOC2)C1 | true | CC(CC1CCCC1)C1CCC2(CCCCC2)C1 | c1cc(CNC2COC3(CCCOC3)C2)n[nH]1 | 251.33 | 67.1957 | 1.1796 | 4 | 1 |
Cc1nc[nH]c1CNc1ccc(S(C)(=O)=O)cc1N | 379,925,186 | SALKMTUALIJZGE-UHFFFAOYSA-N | 280.353 | 1.316 | 0 | 10 | CDAE | null | Cc1nc[nH]c1CNc1ccc(S(C)(=O)=O)cc1N | true | CC1CCCC1CCC1CCC(C(C)(C)C)CC1C | c1ccc(NCc2cnc[nH]2)cc1 | 280.353 | 74.6156 | 1.31592 | 5 | 3 |
CC[C@@](C)(NC(=O)NC[C@H]1CC[C@@H]2[C@H]1C2(F)F)C(=O)O | 2,354,371,114 | MPCSYUYENDCKSK-KZFFXBSXSA-N | 290.31 | 1.83 | 0 | 10 | CDAE | null | CC[C@@](C)(NC(=O)NC[C@H]1CC[C@@H]2[C@H]1C2(F)F)C(=O)O | true | CCC(C)(CC(C)CCC1CCC2C1C2(C)C)C(C)C | C1CC2CC2C1 | 290.31 | 67.5172 | 1.8302 | 2 | 3 |
CN[C@@H]1CCN(S(=O)(=O)c2cccs2)[C@@H](C)[C@H]1C | 2,321,214,702 | PWCFMVKOFYSDFT-OUAUKWLOSA-N | 288.438 | 1.755 | 0 | 10 | CDAE | null | CN[C@@H]1CCN(S(=O)(=O)c2cccs2)[C@@H](C)[C@H]1C | true | CCC1CCC(C(C)(C)C2CCCC2)C(C)C1C | O=S(=O)(c1cccs1)N1CCCCC1 | 288.438 | 74.3015 | 1.7551 | 4 | 1 |
Cc1cc(CN)ccc1C(=O)NC[C@H]1CCOC1(C)C | 2,237,352,350 | MHCGDDYWQBKYEW-CYBMUJFWSA-N | 276.38 | 1.999 | 0 | 10 | CDAE | null | Cc1cc(CN)ccc1C(=O)NC[C@H]1CCOC1(C)C | true | CCC1CCC(C(C)CCC2CCCC2(C)C)C(C)C1 | O=C(NCC1CCOC1)c1ccccc1 | 276.38 | 79.5416 | 1.99862 | 3 | 2 |
O=C(C[C@H]1CNc2ccccc21)N1CC[C@@]2(CCO2)C1 | 2,153,330,216 | CKGDDRANSSLEJG-BLLLJJGKSA-N | 272.348 | 1.977 | 0 | 10 | CDAE | null | O=C(C[C@H]1CNc2ccccc21)N1CC[C@@]2(CCO2)C1 | true | CC(CC1CCC2CCCCC21)C1CCC2(CCC2)C1 | O=C(CC1CNc2ccccc21)N1CCC2(CCO2)C1 | 272.348 | 76.7867 | 1.9772 | 3 | 1 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.