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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
CCOC(=O)[C@@H](CCN(CC)[C@@H](C)C1CC1)NC | 324,588,875 | ZTQSFUUTZIOUHX-WCQYABFASA-N | 256.39 | 1.648 | 0 | 10 | CDAE | null | CCOC(=O)[C@@H](CCN(CC)[C@@H](C)C1CC1)NC | true | CCCC(C)C(CC)CCC(CC)C(C)C1CC1 | C1CC1 | 256.39 | 73.5307 | 1.648 | 4 | 1 |
C[C@H](N)[C@H]1CCCN(c2cc(Br)ncn2)C1 | 1,977,819,727 | NCTWSUDALXNYJQ-IUCAKERBSA-N | 285.189 | 1.803 | 0 | 10 | CDAE | null | C[C@H](N)[C@H]1CCCN(c2cc(Br)ncn2)C1 | true | CC1CCCC(C2CCCC(C(C)C)C2)C1 | c1cc(N2CCCCC2)ncn1 | 285.189 | 68.3184 | 1.8027 | 4 | 1 |
COCC[C@H](C)[C@]1(OCCC(=O)O)CC[C@@H]1COC | 2,274,940,775 | NMJSQUJXEDIKRN-OUCADQQQSA-N | 274.357 | 1.946 | 0 | 10 | CDAE | null | COCC[C@H](C)[C@]1(OCCC(=O)O)CC[C@@H]1COC | true | CCCCC(C)C1(CCCC(C)C)CCC1CCC | C1CCC1 | 274.357 | 71.1928 | 1.9455 | 4 | 1 |
CN1CC[C@H](CN(C)[C@@H](CN)c2cccc(F)c2)C1 | 71,188,000 | GSNPQMPCGLEZQB-WFASDCNBSA-N | 265.376 | 1.709 | 0 | 10 | CDAE | null | CN1CC[C@H](CN(C)[C@@H](CN)c2cccc(F)c2)C1 | true | CCC(C(C)CC1CCC(C)C1)C1CCCC(C)C1 | c1ccc(CNCC2CCNC2)cc1 | 265.376 | 76.4294 | 1.709 | 3 | 1 |
CO[C@@H]1COC[C@H]1N(C)CC[C@@H](O)C12CCC(CC1)C2 | 2,177,267,929 | SLEPDXUNLYCRCV-ZHGALXRWSA-N | 283.412 | 1.663 | 0 | 10 | CDAE | null | CO[C@@H]1COC[C@H]1N(C)CC[C@@H](O)C12CCC(CC1)C2 | true | CCC1CCCC1C(C)CCC(C)C12CCC(CC1)C2 | C(CNC1CCOC1)CC12CCC(CC1)C2 | 283.412 | 77.6658 | 1.6633 | 4 | 1 |
CC[C@H](CN)C(=O)N1C[C@H]2CCCCN2C[C@@H]1C | 94,446,905 | ANBCRDYZXAOQLU-YNEHKIRRSA-N | 253.39 | 1.057 | 0 | 10 | CDAE | null | CC[C@H](CN)C(=O)N1C[C@H]2CCCCN2C[C@@H]1C | true | CCC(CC)C(C)C1CC2CCCCC2CC1C | C1CCN2CCNCC2C1 | 253.39 | 73.2224 | 1.0565 | 3 | 1 |
CO[C@@H]1CN[C@H](CNC(=O)C(C)(C)C2CCC2)C1 | 1,972,304,403 | LQXBLAIQMSPGCW-RYUDHWBXSA-N | 254.374 | 1.306 | 0 | 10 | CDAE | null | CO[C@@H]1CN[C@H](CNC(=O)C(C)(C)C2CCC2)C1 | true | CCC1CCC(CCC(C)C(C)(C)C2CCC2)C1 | O=C(CC1CCC1)NCC1CCCN1 | 254.374 | 71.3364 | 1.3058 | 3 | 2 |
N[C@@H](C(=O)Nc1cc(F)ccc1O)[C@@H]1C[C@@H]2C[C@@H]2C1 | 2,115,542,895 | GDEBXFNINIJLME-MRCNFZFLSA-N | 264.3 | 1.843 | 0 | 10 | CDAE | null | N[C@@H](C(=O)Nc1cc(F)ccc1O)[C@H]1C[C@H]2C[C@H]2C1 | false | CC1CCC(C)C(CC(C)C(C)C2CC3CC3C2)C1 | O=C(CC1CC2CC2C1)Nc1ccccc1 | 264.3 | 68.9909 | 1.8432 | 3 | 3 |
CCn1ncc(C(=O)NC[C@]2(C)CCCN(CCF)C2)n1 | 1,423,683,808 | JQWXRBNRFKNZKK-AWEZNQCLSA-N | 297.378 | 1.099 | 0 | 10 | CDAE | null | CCn1ncc(C(=O)NC[C@]2(C)CCCN(CCF)C2)n1 | true | CCCC1CCCC(C)(CCC(C)C2CCC(CC)C2)C1 | O=C(NCC1CCCNC1)c1cn[nH]n1 | 297.378 | 77.7852 | 1.0994 | 5 | 1 |
CCC[C@@H]1C[C@](O)([C@H](NC)c2ncc(F)cn2)CO1 | 2,224,775,133 | MUIGESLVXBRBEN-NQBHXWOUSA-N | 269.32 | 1.196 | 0 | 10 | CDAE | null | CCC[C@@H]1C[C@](O)([C@H](NC)c2ncc(F)cn2)CO1 | true | CCCC1CCC(C)(C(CC)C2CCC(C)CC2)C1 | c1cnc(CC2CCOC2)nc1 | 269.32 | 68.0055 | 1.1963 | 5 | 2 |
CCN[C@H](c1cnn(CC)c1)c1occc1C(=O)O | 2,107,920,365 | SLWHBOGGXFTYFA-LLVKDONJSA-N | 263.297 | 1.893 | 0 | 10 | CDAE | null | CCN[C@H](c1cnn(CC)c1)c1occc1C(=O)O | true | CCCC(C1CCC(CC)C1)C1CCCC1C(C)C | c1coc(Cc2cn[nH]c2)c1 | 263.297 | 69.088 | 1.8931 | 5 | 2 |
O=C1C[C@](O)(c2ncc(C(F)(F)F)s2)CCCN1 | 2,042,111,014 | CYYYYKUUFPEEFD-VIFPVBQESA-N | 280.271 | 1.65 | 0 | 10 | CDAE | null | O=C1C[C@](O)(c2ncc(C(F)(F)F)s2)CCCN1 | true | CC1CCCCC(C)(C2CCC(C(C)(C)C)C2)C1 | O=C1CC(c2nccs2)CCCN1 | 280.271 | 57.8735 | 1.6496 | 4 | 2 |
CCCC[C@@H](CC)CS(=O)(=O)C[C@H](O)C(=O)OCC | 2,278,261,611 | USHTUOSUVRYWFC-NEPJUHHUSA-N | 294.413 | 1.542 | 0 | 10 | CDAE | null | CCCC[C@@H](CC)CS(=O)(=O)C[C@H](O)C(=O)OCC | true | CCCCC(CC)CC(C)(C)CC(C)C(C)CCC | 294.413 | 74.5996 | 1.5416 | 5 | 1 | |
CN(C)[C@H]1CCN(C[C@]2(C(=O)O)CCOC(C)(C)C2)C1 | 2,161,534,157 | PLFGJDUOPURYCQ-WFASDCNBSA-N | 284.4 | 1.282 | 0 | 10 | CDAE | null | CN(C)[C@H]1CCN(C[C@]2(C(=O)O)CCOC(C)(C)C2)C1 | true | CC(C)C1CCC(CC2(C(C)C)CCCC(C)(C)C2)C1 | C1CCN(CC2CCOCC2)C1 | 284.4 | 77.8658 | 1.2823 | 4 | 1 |
CCc1cc(O[C@H]2CCCOC23CNC3)nc(Cl)n1 | 2,128,244,607 | YPGRIDIJHQGTBT-JTQLQIEISA-N | 283.759 | 1.592 | 0 | 10 | CDAE | null | CCc1cc(O[C@H]2CCCOC23CNC3)nc(Cl)n1 | true | CCC1CC(C)CC(CC2CCCCC23CCC3)C1 | c1cc(OC2CCCOC23CNC3)ncn1 | 283.759 | 71.6227 | 1.5922 | 5 | 1 |
CNCCCC(=O)Nc1cc(C(=O)O)ccc1OC | 104,204,805 | MGUREKHMZNNPIV-UHFFFAOYSA-N | 266.297 | 1.332 | 0 | 10 | CDAE | null | CNCCCC(=O)Nc1cc(C(=O)O)ccc1OC | true | CCCCCC(C)CC1CC(C(C)C)CCC1CC | c1ccccc1 | 266.297 | 71.7437 | 1.3315 | 4 | 3 |
CC[C@]1(C)CCN(C[C@H](O)CNC(C)(C)C)C1=O | 399,497,944 | WVTPEUWFURFDTJ-BXUZGUMPSA-N | 256.39 | 1.384 | 0 | 10 | CDAE | null | CC[C@]1(C)CCN(C[C@H](O)CNC(C)(C)C)C1=O | true | CCC1(C)CCC(CC(C)CCC(C)(C)C)C1C | O=C1CCCN1 | 256.39 | 73.3575 | 1.384 | 3 | 2 |
CC(C)CN1C[C@H](O)[C@H](O[C@H]2C[C@@H](CN)C23CCC3)C1 | 2,172,244,257 | MEKNOMOTPORFMI-XQLPTFJDSA-N | 282.428 | 1.222 | 0 | 10 | CDAE | null | CC(C)CN1C[C@H](O)[C@H](O[C@H]2C[C@@H](CN)C23CCC3)C1 | true | CCC1CC(CC2CC(CC(C)C)CC2C)C12CCC2 | C1CC2(C1)CCC2OC1CCNC1 | 282.428 | 79.3912 | 1.2216 | 4 | 2 |
CC[C@@H]1N[C@@H](c2ccccc2)C(=O)N1CCN(C)C1CC1 | 124,711,458 | ZPZDXIZKCCDIPY-CVEARBPZSA-N | 287.407 | 1.99 | 0 | 10 | CDAE | null | CC[C@@H]1N[C@@H](c2ccccc2)C(=O)N1CCN(C)C1CC1 | true | CCC1CC(C2CCCCC2)C(C)C1CCC(C)C1CC1 | O=C1C(c2ccccc2)NCN1CCNC1CC1 | 287.407 | 83.7627 | 1.9898 | 3 | 1 |
O=C(C[C@H]1CCCC12CC2)N[C@H]1C[C@H](C(=O)O)C1 | 2,255,265,088 | ZKVQRTZIRHJUGI-GMTAPVOTSA-N | 251.326 | 1.936 | 0 | 10 | CDAE | null | O=C(C[C@H]1CCCC12CC2)N[C@H]1C[C@H](C(=O)O)C1 | true | CC(CC1CC(C(C)C)C1)CC1CCCC12CC2 | O=C(CC1CCCC12CC2)NC1CCC1 | 251.326 | 65.9155 | 1.9362 | 2 | 2 |
O=C(O)CO[C@]1(c2ccccc2F)CCn2ccnc21 | 2,290,749,838 | BWSAYYAALNYNAP-AWEZNQCLSA-N | 276.267 | 1.771 | 0 | 10 | CDAE | null | O=C(O)CO[C@]1(c2ccccc2F)CCn2ccnc21 | true | CC(C)CCC1(C2CCCCC2C)CCC2CCCC21 | c1ccc(C2CCn3ccnc32)cc1 | 276.267 | 67.6118 | 1.7707 | 4 | 1 |
CN1CC[C@@H]2[C@@H]1CCCN2[C@H](CN)[C@H]1C[C@@H]1C1CCC1 | 2,199,965,606 | VTBIAVKMBBTGKL-DRRXZNNHSA-N | 277.456 | 1.918 | 0 | 10 | CDAE | null | CN1CC[C@@H]2[C@@H]1CCCN2[C@H](CN)[C@H]1C[C@@H]1C1CCC1 | true | CCC(C1CC1C1CCC1)C1CCCC2C(C)CCC21 | C1CC(C2CC2CN2CCCC3NCCC32)C1 | 277.456 | 82.5434 | 1.9184 | 3 | 1 |
C[C@@H]1[C@@](O)(C2=CCC(F)(F)CC2)CCS1(=O)=O | 1,999,904,664 | OJPWQFFVRKJJBU-LDYMZIIASA-N | 266.309 | 1.67 | 0 | 10 | CDAE | null | C[C@@H]1[C@@](O)(C2=CCC(F)(F)CC2)CCS1(=O)=O | true | CC1C(C)(C)CCC1(C)C1CCC(C)(C)CC1 | O=S1(=O)CCC(C2=CCCCC2)C1 | 266.309 | 59.6966 | 1.6701 | 3 | 1 |
CO[C@H](C)c1nc(CN2[C@H]3CC[C@@H]2C[C@@H](O)[C@H]3O)cs1 | 2,296,545,065 | ARPQFYZIOJECGY-ZMHPAJMFSA-N | 298.408 | 1.309 | 0 | 10 | CDAE | null | CO[C@H](C)c1nc(CN2[C@@H]3CC[C@H]2[C@H](O)[C@H](O)C3)cs1 | false | CCC(C)C1CCC(CC2C3CCC2C(C)C(C)C3)C1 | c1nc(CN2C3CCCC2CC3)cs1 | 298.408 | 76.5216 | 1.309 | 6 | 2 |
FC(F)(F)[C@@H]1C[C@@]2(CCN1)N[C@@H](C(F)(F)F)CO2 | 2,263,131,533 | RITCBQTXDDWKKL-XVMARJQXSA-N | 278.196 | 1.548 | 0 | 10 | CDAE | null | FC(F)(F)[C@@H]1C[C@@]2(CCN1)N[C@@H](C(F)(F)F)CO2 | true | CC(C)(C)C1CCCC2(CCC(C(C)(C)C)C2)C1 | C1CC2(CCN1)NCCO2 | 278.196 | 48.7414 | 1.5477 | 3 | 2 |
O=C(c1cccc(F)n1)N1CC2(CCCOC2)C1 | 807,897,130 | OQDOTGNYYYMJHN-UHFFFAOYSA-N | 250.273 | 1.473 | 0 | 10 | CDAE | null | O=C(c1cccc(F)n1)N1CC2(CCCOC2)C1 | true | CC1CCCC(C(C)C2CC3(CCCCC3)C2)C1 | O=C(c1ccccn1)N1CC2(CCCOC2)C1 | 250.273 | 62.5845 | 1.4733 | 3 | 0 |
CCCN(CCN(C)C)C(=O)c1nc(N)ccc1Cl | 50,709,028 | JWQGMLYBSIRHFK-UHFFFAOYSA-N | 284.791 | 1.731 | 0 | 10 | CDAE | null | CCCN(CCN(C)C)C(=O)c1nc(N)ccc1Cl | true | CCCC(CCC(C)C)C(C)C1CC(C)CCC1C | c1ccncc1 | 284.791 | 78.4079 | 1.731 | 4 | 1 |
COCC12CCC(NC[C@H](OC)C3CC3)(CC1)CO2 | 2,229,383,382 | KHDVCBHVNMFPSS-NFOMZHRRSA-N | 269.385 | 1.729 | 0 | 10 | CDAE | null | COCC12CCC(NC[C@H](OC)C3CC3)(CC1)CO2 | true | CCCC12CCC(CCC(CC)C3CC3)(CC1)CC2 | C(CC1CC1)NC12CCC(CC1)OC2 | 269.385 | 73.2817 | 1.7292 | 4 | 1 |
COCc1ccc([C@](C)(OCCN)c2cnsc2)nc1 | 2,293,960,239 | GYDCUBICOMBHJF-CQSZACIVSA-N | 293.392 | 1.923 | 0 | 10 | CDAE | null | COCc1ccc([C@](C)(OCCN)c2cnsc2)nc1 | true | CCCCC(C)(C1CCCC1)C1CCC(CCC)CC1 | c1ccc(Cc2cnsc2)nc1 | 293.392 | 78.5244 | 1.9233 | 6 | 1 |
O=C(N[C@@H]1[C@@H]2CCCO[C@H]21)c1cc(Br)co1 | 2,244,213,607 | HQRNYXZXSMPENV-FXBDTBDDSA-N | 286.125 | 1.949 | 0 | 10 | CDAE | null | O=C(N[C@@H]1[C@@H]2CCCO[C@H]21)c1cc(Br)co1 | true | CC1CCC(C(C)CC2C3CCCCC32)C1 | O=C(NC1C2CCCOC21)c1ccco1 | 286.125 | 60.1262 | 1.9493 | 3 | 1 |
COCC[C@]1(CN[C@H](C)C(F)(F)F)CCNC1 | 2,023,643,232 | WGYNTPIGBHMFSC-NXEZZACHSA-N | 254.296 | 1.543 | 0 | 10 | CDAE | null | COCC[C@]1(CN[C@H](C)C(F)(F)F)CCNC1 | true | CCCCC1(CCC(C)C(C)(C)C)CCCC1 | C1CCNC1 | 254.296 | 59.9324 | 1.543 | 3 | 2 |
CC(C)CC(=O)NCCC(=O)O[C@H]1CCN2CCC[C@H]2C1 | 810,844,197 | KDZQRTNQGZSREU-KBPBESRZSA-N | 296.411 | 1.709 | 0 | 10 | CDAE | null | CC(C)CC(=O)NCCC(=O)O[C@H]1CCN2CCC[C@H]2C1 | true | CC(C)CC(C)CCCC(C)CC1CCC2CCCC2C1 | C1CCN2CCCC2C1 | 296.411 | 80.7907 | 1.7088 | 4 | 1 |
CCS(=O)(=O)N(C[C@H](O)c1ccc(F)cc1)C1CC1 | 305,759,270 | CQFXRRMCNRVXBD-ZDUSSCGKSA-N | 287.356 | 1.673 | 0 | 10 | CDAE | null | CCS(=O)(=O)N(C[C@H](O)c1ccc(F)cc1)C1CC1 | true | CCC(C)(C)C(CC(C)C1CCC(C)CC1)C1CC1 | c1ccc(CCNC2CC2)cc1 | 287.356 | 70.5486 | 1.6732 | 3 | 1 |
CC(C)CN1C(=N)NC[C@@]12CCC21CCOCC1 | 2,319,061,247 | JNQBRWZWCWVJPW-CQSZACIVSA-N | 251.374 | 1.812 | 0 | 10 | CDAE | null | CC(C)CN1C(=N)NC[C@@]12CCC21CCOCC1 | true | CC(C)CC1C(C)CCC12CCC21CCCCC1 | N=C1NCC2(CCC23CCOCC3)N1 | 251.374 | 71.7244 | 1.81177 | 2 | 2 |
Cn1ncnc1[C@](C)(O)[C@@H](N)Cc1cc(Cl)ccc1F | 1,920,333,088 | MZBHWOVAVWHTPW-WCQYABFASA-N | 298.749 | 1.385 | 0 | 10 | CDAE | null | Cn1ncnc1[C@](C)(O)[C@@H](N)Cc1cc(Cl)ccc1F | true | CC1CCC(C)C(CC(C)C(C)(C)C2CCCC2C)C1 | c1ccc(CCCc2ncn[nH]2)cc1 | 298.749 | 73.6632 | 1.3851 | 5 | 2 |
Cc1ccccc1N1C(=N)NC[C@@H]1[C@H]1[C@@H]2CCOC[C@@H]21 | 2,355,983,056 | LJQDAECDIYICHO-OSRDXIQISA-N | 271.364 | 1.99 | 0 | 10 | CDAE | null | Cc1ccccc1N1C(=N)NC[C@@H]1[C@H]1[C@@H]2CCOC[C@@H]21 | true | CC1CCCCC1C1C(C)CCC1C1C2CCCCC21 | N=C1NCC(C2C3CCOCC32)N1c1ccccc1 | 271.364 | 79.0814 | 1.99049 | 2 | 2 |
CN(C(=O)CC1(N)CCSCC1)C1CSC1 | 1,936,309,599 | BEMRLGUITITOTH-UHFFFAOYSA-N | 260.428 | 1.175 | 0 | 10 | CDAE | null | CN(C(=O)CC1(N)CCSCC1)C1CSC1 | true | CC(CC1(C)CCCCC1)C(C)C1CCC1 | O=C(CC1CCSCC1)NC1CSC1 | 260.428 | 71.9774 | 1.1748 | 4 | 1 |
COC1(C)CCN(C(=O)c2c(F)cncc2NN)CC1 | 2,207,212,975 | XGCQIPKOEGDXBL-UHFFFAOYSA-N | 282.319 | 1.147 | 0 | 10 | CDAE | null | COC1(C)CCN(C(=O)c2c(F)cncc2NN)CC1 | true | CCC1CCCC(C)C1C(C)C1CCC(C)(CC)CC1 | O=C(c1ccncc1)N1CCCCC1 | 282.319 | 72.5566 | 1.1474 | 5 | 2 |
CNC1(CCOc2nnc(C(F)(F)F)o2)CC1 | 2,015,877,597 | BOUCOHKDZYSPEY-UHFFFAOYSA-N | 251.208 | 1.609 | 0 | 10 | CDAE | null | CNC1(CCOc2nnc(C(F)(F)F)o2)CC1 | true | CCC1(CCCC2CCC(C(C)(C)C)C2)CC1 | c1nnc(OCCC2CC2)o1 | 251.208 | 50.4367 | 1.6093 | 5 | 1 |
c1ccn2c(CNC[C@@H]3[C@H]4CCOC[C@H]43)ncc2c1 | 2,352,702,246 | VQFNODRQGIBMAO-MGPQQGTHSA-N | 257.337 | 1.706 | 0 | 10 | CDAE | null | c1ccn2c(CNC[C@@H]3[C@H]4CCOC[C@H]43)ncc2c1 | true | C1CCC2C(C1)CCC2CCCC1C2CCCCC21 | c1ccn2c(CNCC3C4CCOCC43)ncc2c1 | 257.337 | 72.8047 | 1.7064 | 4 | 1 |
Cn1nccc1/C=C/C(=O)NCCc1cscn1 | 110,806,235 | DDPGQKWBMNDIRD-NSCUHMNNSA-N | 262.338 | 1.249 | 0 | 10 | CDAE | null | Cn1nccc1/C=C/C(=O)NCCc1cscn1 | true | CC(CCCC1CCCC1)CCC1CCCC1C | O=C(C=Cc1ccn[nH]1)NCCc1cscn1 | 262.338 | 71.0697 | 1.2487 | 5 | 1 |
CNCc1ccc(C)cc1N1C[C@@H](OC)C[C@H]1CO | 686,500,271 | LOGXOAUYKNLULS-KBPBESRZSA-N | 264.369 | 1.3 | 0 | 10 | CDAE | null | CNCc1ccc(C)cc1N1C[C@@H](OC)C[C@H]1CO | true | CCCC1CCC(C)CC1C1CC(CC)CC1CC | c1ccc(N2CCCC2)cc1 | 264.369 | 77.5765 | 1.30042 | 4 | 2 |
O=C(O)C1(CN2C[C@@H]3C[C@H]4C[C@H]3[C@@H]2[C@H]4O)CCCCC1 | 2,239,400,989 | DAZKEAXWFTYWKM-QNSTZXKLSA-N | 279.38 | 1.723 | 0 | 10 | CDAE | null | O=C(O)C1(CN2C[C@@H]3C[C@H]4C[C@H]3[C@@H]2[C@H]4O)CCCCC1 | true | CC1C2CC3CC(CC4(C(C)C)CCCCC4)C1C3C2 | C1CCC(CN2CC3CC4CC3C2C4)CC1 | 279.38 | 74.2256 | 1.7226 | 3 | 2 |
Cc1cnc(N2CC[C@@H](CC(N)=S)C2)nc1C | 1,915,021,995 | HYOSJXDZCBRGJF-JTQLQIEISA-N | 250.371 | 1.596 | 0 | 10 | CDAE | null | Cc1cnc(N2CC[C@@H](CC(N)=S)C2)nc1C | true | CC(C)CC1CCC(C2CCC(C)C(C)C2)C1 | c1cnc(N2CCCC2)nc1 | 250.371 | 73.2284 | 1.59594 | 4 | 1 |
C[C@@H](CNC(=O)C=C1CCC1)N(C)C(=O)c1cc(F)c[nH]1 | 1,508,806,868 | NFHYLFYULXTCNA-JTQLQIEISA-N | 293.342 | 1.841 | 0 | 10 | CDAE | null | C[C@@H](CNC(=O)C=C1CCC1)N(C)C(=O)c1cc(F)c[nH]1 | true | CC(CCC(C)C(C)C(C)C1CCC(C)C1)CC1CCC1 | O=C(C=C1CCC1)NCCNC(=O)c1ccc[nH]1 | 293.342 | 77.2499 | 1.8408 | 2 | 2 |
C[C@@H]1C[C@](NCC2=CCCCC2)(C(=O)O)[C@H](C)CN1 | 2,348,522,038 | RTYSGQAATIZRQJ-LALPHHSUSA-N | 266.385 | 1.918 | 0 | 10 | CDAE | null | C[C@@H]1C[C@](NCC2=CCCCC2)(C(=O)O)[C@H](C)CN1 | true | CC1CCC(C)C(CCC2CCCCC2)(C(C)C)C1 | C1=C(CNC2CCNCC2)CCCC1 | 266.385 | 76.1662 | 1.9177 | 3 | 3 |
CCCn1cc([C@@H](C[C@@H](C)COC)OCCCN)nn1 | 2,292,864,711 | VXHQHPIHYHUPLC-TZMCWYRMSA-N | 284.404 | 1.767 | 0 | 10 | CDAE | null | CCCn1cc([C@@H](C[C@@H](C)COC)OCCCN)nn1 | true | CCCCCC(CC(C)CCC)C1CCC(CCC)C1 | c1c[nH]nn1 | 284.404 | 78.3344 | 1.7672 | 6 | 1 |
C[C@@H]1[C@H](N(C)C)CCN1c1ccc(CC(=N)NO)cn1 | 2,203,402,503 | HEBIHSJCBKLNHR-ZYHUDNBSSA-N | 277.372 | 1.109 | 0 | 10 | CDAE | null | C[C@@H]1[C@H](N(C)C)CCN1c1ccc(CC(=N)NO)cn1 | true | CCC(C)CC1CCC(C2CCC(C(C)C)C2C)CC1 | c1ccc(N2CCCC2)nc1 | 277.372 | 79.4899 | 1.10897 | 5 | 3 |
CC[C@H](C)[C@H](C)NC(=O)CCOC1CCNCC1 | 111,759,999 | LTBUPZTUGHOVEM-RYUDHWBXSA-N | 256.39 | 1.696 | 0 | 10 | CDAE | null | CC[C@H](C)[C@H](C)NC(=O)CCOC1CCNCC1 | true | CCC(C)C(C)CC(C)CCCC1CCCCC1 | C1CCNCC1 | 256.39 | 73.5204 | 1.6959 | 3 | 2 |
C[C@@H]1OCCN([C@]2(CN)CC[C@H]3CC[C@H]2O3)[C@@H]1C | 401,768,018 | ZJJKFBNYWMYXCO-ITGHMWBKSA-N | 254.374 | 1.135 | 0 | 10 | CDAE | null | C[C@@H]1OCCN([C@]2(CN)CC[C@H]3CC[C@H]2O3)[C@@H]1C | true | CCC1(C2CCCC(C)C2C)CCC2CCC1C2 | C1CN(C2CCC3CCC2O3)CCO1 | 254.374 | 70.4964 | 1.1345 | 4 | 1 |
O=C(c1ccc2c(c1)OC(F)(F)O2)[C@H](O)[C@@H]1CCOC1 | 2,147,044,628 | QBLKKLHTUFSGII-PRHODGIISA-N | 286.23 | 1.588 | 0 | 10 | CDAE | null | O=C(c1ccc2c(c1)OC(F)(F)O2)[C@H](O)[C@@H]1CCOC1 | true | CC(C1CCCC1)C(C)C1CCC2CC(C)(C)CC2C1 | O=C(CC1CCOC1)c1ccc2c(c1)OCO2 | 286.23 | 61.9083 | 1.5882 | 5 | 1 |
CSC(C)(C)CNS(=O)(=O)[C@H](C)C(F)(F)F | 184,609,910 | VTJLXNKKYMVPAH-ZCFIWIBFSA-N | 279.349 | 1.998 | 0 | 10 | CDAE | null | CSC(C)(C)CNS(=O)(=O)[C@H](C)C(F)(F)F | true | CCC(C)(C)CCC(C)(C)C(C)C(C)(C)C | 279.349 | 60.0335 | 1.9982 | 3 | 1 | |
C[C@@H]1C(=O)CCN([C@@H]2CCO[C@]23CCOC3)[C@@H]1C | 2,028,089,936 | QKQWAKLKYAFOSQ-UNJBNNCHSA-N | 253.342 | 1.234 | 0 | 10 | CDAE | null | C[C@@H]1C(=O)CCN([C@@H]2CCO[C@]23CCOC3)[C@@H]1C | true | CC1CCC(C2CCCC23CCCC3)C(C)C1C | O=C1CCN(C2CCOC23CCOC3)CC1 | 253.342 | 67.48 | 1.2338 | 4 | 0 |
Cn1c(CN2CCS[C@H]3CCCC[C@H]32)cnc1CN | 2,122,991,425 | MHRCDLRPDRHIGH-OLZOCXBDSA-N | 280.441 | 1.739 | 0 | 10 | CDAE | null | Cn1c(CN2CCS[C@H]3CCCC[C@H]32)cnc1CN | true | CCC1CCC(CC2CCCC3CCCCC32)C1C | c1ncc(CN2CCSC3CCCCC32)[nH]1 | 280.441 | 80.0114 | 1.7388 | 5 | 1 |
CCn1nccc1[C@H](N)c1cnc(OC)c(F)c1 | 2,218,520,895 | PIBNSELQROISDD-LLVKDONJSA-N | 250.277 | 1.494 | 0 | 10 | CDAE | null | CCn1nccc1[C@H](N)c1cnc(OC)c(F)c1 | true | CCC1CCC(C(C)C2CCCC2CC)CC1C | c1cncc(Cc2ccn[nH]2)c1 | 250.277 | 64.6784 | 1.4938 | 5 | 1 |
CCOC(=O)c1c(C)nc([C@@H]2CCCN(C)C2)nc1N | 723,676,296 | LVCVZIWUMWTWOJ-SNVBAGLBSA-N | 278.356 | 1.353 | 0 | 10 | CDAE | null | CCOC(=O)c1c(C)nc([C@@H]2CCCN(C)C2)nc1N | true | CCCC(C)C1C(C)CC(C2CCCC(C)C2)CC1C | c1cnc(C2CCCNC2)nc1 | 278.356 | 76.6099 | 1.35312 | 6 | 1 |
COC(=O)C[C@@](O)(c1ccccc1O)C(F)(F)F | 260,554,919 | PMWGNHUEJAWDBI-SNVBAGLBSA-N | 264.199 | 1.705 | 0 | 10 | CDAE | null | COC(=O)C[C@@](O)(c1ccccc1O)C(F)(F)F | true | CCC(C)CC(C)(C1CCCCC1C)C(C)(C)C | c1ccccc1 | 264.199 | 54.6916 | 1.7052 | 4 | 2 |
CCCc1ncc2[nH]c(=N)n(Cc3cccnn3)c2n1 | 2,286,658,899 | RRVHHCHNCXPNHP-UHFFFAOYSA-N | 269.312 | 1.03 | 0 | 10 | CDAE | null | CCCc1ncc2[nH]c(=N)n(Cc3cccnn3)c2n1 | true | CCCC1CCC2CC(C)C(CC3CCCCC3)C2C1 | N=c1[nH]c2cncnc2n1Cc1cccnn1 | 269.312 | 72.8624 | 1.02967 | 6 | 2 |
N[C@@H]1C[C@@H]2C[C@]2(C(=O)N2CCc3sccc3C2)C1 | 713,268,996 | ILSXHAMSNOGBNE-GYSYKLTISA-N | 262.378 | 1.76 | 0 | 10 | CDAE | null | N[C@@H]1C[C@@H]2C[C@]2(C(=O)N2CCc3sccc3C2)C1 | true | CC1CC2CC2(C(C)C2CCC3CCCC3C2)C1 | O=C(N1CCc2sccc2C1)C12CCCC1C2 | 262.378 | 71.1894 | 1.7602 | 3 | 1 |
O=C(C1CCCNCCC1)N1CC[C@H](O)[C@H]1C1CC1 | 2,274,044,736 | IORKMNVKSSYODE-UONOGXRCSA-N | 266.385 | 1.138 | 0 | 10 | CDAE | null | O=C(C1CCCNCCC1)N1CC[C@H](O)[C@H]1C1CC1 | true | CC1CCC(C(C)C2CCCCCCC2)C1C1CC1 | O=C(C1CCCNCCC1)N1CCCC1C1CC1 | 266.385 | 73.6765 | 1.138 | 3 | 2 |
CCCN[C@@H](CN1CCCc2cnccc21)C(=O)OC | 2,171,308,940 | FUKWFFRZZXGYJR-ZDUSSCGKSA-N | 277.368 | 1.375 | 0 | 10 | CDAE | null | CCCN[C@@H](CN1CCCc2cnccc21)C(=O)OC | true | CCCCC(CC1CCCC2CCCCC21)C(C)CC | c1cc2c(cn1)CCCN2 | 277.368 | 78.8687 | 1.3754 | 5 | 1 |
O=C(O)[C@]1(N2CCC(C3(O)CCC3)CC2)CCSC1 | 2,345,377,797 | AQOMNOHUQPKQTO-ZDUSSCGKSA-N | 285.409 | 1.574 | 0 | 10 | CDAE | null | O=C(O)[C@]1(N2CCC(C3(O)CCC3)CC2)CCSC1 | true | CC(C)C1(C2CCC(C3(C)CCC3)CC2)CCCC1 | C1CC(C2CCN(C3CCSC3)CC2)C1 | 285.409 | 75.4066 | 1.5737 | 4 | 2 |
COc1nn(C)cc1CNC[C@@H]1C[C@@H](C)O[C@H]1C | 1,965,984,924 | NVRFSMGLEHZHSH-VWYCJHECSA-N | 253.346 | 1.332 | 0 | 10 | CDAE | null | COc1nn(C)cc1CNC[C@@H]1C[C@@H](C)O[C@H]1C | true | CCC1CC(C)CC1CCCC1CC(C)CC1C | c1n[nH]cc1CNCC1CCOC1 | 253.346 | 69.5827 | 1.3318 | 5 | 1 |
CO[C@@H]1CCC[C@@H](NC(=O)C[C@@H](CN)C2CC2)CC1 | 718,276,493 | FUPBMJSZYHZIEX-BFHYXJOUSA-N | 268.401 | 1.825 | 0 | 10 | CDAE | null | CO[C@@H]1CCC[C@@H](NC(=O)C[C@@H](CN)C2CC2)CC1 | true | CCC1CCCC(CC(C)CC(CC)C2CC2)CC1 | O=C(CCC1CC1)NC1CCCCCC1 | 268.401 | 75.6981 | 1.8253 | 3 | 2 |
CSC[C@H]1C[C@@H](n2cncc2[C@@H]2CNCCO2)C1 | 2,051,206,250 | PZQMTEQHSSUXNL-LOWVWBTDSA-N | 267.398 | 1.858 | 0 | 10 | CDAE | null | CSC[C@H]1C[C@@H](n2cncc2[C@@H]2CNCCO2)C1 | true | CCCC1CC(C2CCCC2C2CCCCC2)C1 | c1ncn(C2CCC2)c1C1CNCCO1 | 267.398 | 73.9327 | 1.8581 | 5 | 1 |
COc1ccc(C(=O)[C@@H](O)c2nc(C)c(C)[nH]2)cn1 | 2,091,030,153 | OWCBFLUOAIWYCC-GFCCVEGCSA-N | 261.281 | 1.346 | 0 | 10 | CDAE | null | COc1ccc(C(=O)[C@@H](O)c2nc(C)c(C)[nH]2)cn1 | true | CCC1CCC(C(C)C(C)C2CC(C)C(C)C2)CC1 | O=C(Cc1ncc[nH]1)c1cccnc1 | 261.281 | 68.141 | 1.34644 | 5 | 2 |
CC(C)Cn1ncnc1CN(C)[C@H](C)C(N)=S | 88,593,365 | GFWPQRDVGWTOND-SECBINFHSA-N | 255.391 | 1.041 | 0 | 10 | CDAE | null | CC(C)Cn1ncnc1CN(C)[C@H](C)C(N)=S | true | CC(C)CC1CCCC1CC(C)C(C)C(C)C | c1nc[nH]n1 | 255.391 | 72.5744 | 1.0405 | 5 | 1 |
CC[C@@H](CCO)CCN1CC[C@@H]2OCCN(C)[C@@H]2C1 | 2,333,423,730 | DOFNMHZDJUYPIT-KFWWJZLASA-N | 270.417 | 1.19 | 0 | 10 | CDAE | null | CC[C@@H](CCO)CCN1CC[C@@H]2OCCN(C)[C@@H]2C1 | true | CCCC(CC)CCC1CCC2CCCC(C)C2C1 | C1CC2OCCNC2CN1 | 270.417 | 77.3158 | 1.19 | 4 | 1 |
N[C@]1(C(=O)NC[C@@H]2CC[C@@H]3[C@@H]2C3(F)F)C[C@@H]2CCC[C@H]21 | 2,288,452,742 | LVSZFBRCMJBVSK-IPKGDQBGSA-N | 284.35 | 1.911 | 0 | 10 | CDAE | null | N[C@]1(C(=O)NC[C@@H]2CC[C@@H]3[C@@H]2C3(F)F)C[C@@H]2CCC[C@H]21 | true | CC(CCC1CCC2C1C2(C)C)C1(C)CC2CCCC21 | O=C(NCC1CCC2CC12)C1CC2CCCC21 | 284.35 | 70.0271 | 1.9114 | 2 | 2 |
N=c1nc(N2CCC[C@H]([C@H]3CCCO3)C2)cc(Cl)[nH]1 | 2,115,069,051 | RVURGALOEFVOSV-VHSXEESVSA-N | 282.775 | 1.938 | 0 | 10 | CDAE | null | N=c1nc(N2CCC[C@H]([C@H]3CCCO3)C2)cc(Cl)[nH]1 | true | CC1CC(C)CC(C2CCCC(C3CCCC3)C2)C1 | N=c1nc(N2CCCC(C3CCCO3)C2)cc[nH]1 | 282.775 | 73.3634 | 1.93797 | 4 | 2 |
CNC(=O)CN(C)CCN(C)C(=O)[C@H]1CCC=CCCC1 | 1,272,049,304 | PDGKORHAEWNTPI-AWEZNQCLSA-N | 295.427 | 1.259 | 0 | 10 | CDAE | null | CNC(=O)CN(C)CCN(C)C(=O)[C@H]1CCC=CCCC1 | true | CCC(C)CC(C)CCC(C)C(C)C1CCCCCCC1 | C1=CCCCCCC1 | 295.427 | 84.9157 | 1.2591 | 3 | 1 |
COCc1cc([C@H](O)c2cc(C)nnc2C)ccn1 | 2,226,243,069 | DPOXHVQFYDJZES-AWEZNQCLSA-N | 259.309 | 1.717 | 0 | 10 | CDAE | null | COCc1cc([C@H](O)c2cc(C)nnc2C)ccn1 | true | CCCC1CCCC(C(C)C2CC(C)CCC2C)C1 | c1cc(Cc2ccnnc2)ccn1 | 259.309 | 70.5178 | 1.71654 | 5 | 1 |
C[C@@H]1CN([C@@H]2[C@H]3COC[C@@H]2C[C@H](N)C3)[C@@H](C)[C@H]1C | 2,258,078,057 | DMWZOQMQQFWQAI-CAJFQKGDSA-N | 252.402 | 1.715 | 0 | 10 | CDAE | null | C[C@H]1[C@H](C)CN([C@H]2[C@@H]3COC[C@H]2C[C@@H](N)C3)[C@H]1C | false | CC1CC2CCCC(C1)C2C1CC(C)C(C)C1C | C1CC2COCC(C1)C2N1CCCC1 | 252.402 | 73.2924 | 1.715 | 3 | 1 |
N[C@H]1CO[C@]2(CCN(C(=O)C34CCC(F)(CC3)C4)C2)C1 | 2,201,771,846 | RPWFPGCAZYMPIM-GALLPEHLSA-N | 282.359 | 1.378 | 0 | 10 | CDAE | null | N[C@H]1CO[C@]2(CCN(C(=O)C34CCC(F)(CC3)C4)C2)C1 | true | CC1CCC2(CCC(C(C)C34CCC(C)(CC3)C4)C2)C1 | O=C(N1CCC2(CCCO2)C1)C12CCC(CC1)C2 | 282.359 | 71.8294 | 1.3775 | 3 | 1 |
CO[C@@H]1CCCC[C@H]1NS(=O)(=O)c1cccnc1O | 2,117,438,888 | LSJMXQHPAHRAAE-NXEZZACHSA-N | 286.353 | 1.023 | 0 | 10 | CDAE | null | CO[C@@H]1CCCC[C@H]1NS(=O)(=O)c1cccnc1O | true | CCC1CCCCC1CC(C)(C)C1CCCCC1C | O=S(=O)(NC1CCCCC1)c1cccnc1 | 286.353 | 69.2763 | 1.0231 | 5 | 2 |
NCc1ccc(S(=O)(=O)N2CC(F)(C3CC3)C2)cc1 | 2,115,462,818 | BBFYQCXAKSLVTP-UHFFFAOYSA-N | 284.356 | 1.268 | 0 | 10 | CDAE | null | NCc1ccc(S(=O)(=O)N2CC(F)(C3CC3)C2)cc1 | true | CCC1CCC(C(C)(C)C2CC(C)(C3CC3)C2)CC1 | O=S(=O)(c1ccccc1)N1CC(C2CC2)C1 | 284.356 | 69.6552 | 1.2679 | 3 | 1 |
Cc1ccc(N)cc1NC(=O)CN1C[C@@H]2CC[C@@H]2C1=O | 2,157,422,913 | VVCXHKNLOQFKJE-JQWIXIFHSA-N | 273.336 | 1.384 | 0 | 10 | CDAE | null | Cc1ccc(N)cc1NC(=O)CN1C[C@@H]2CC[C@@H]2C1=O | true | CC1CCC(C)C(CC(C)CC2CC3CCC3C2C)C1 | O=C(CN1CC2CCC2C1=O)Nc1ccccc1 | 273.336 | 77.0151 | 1.38412 | 3 | 2 |
CC(C)CC[C@](C)(O)CNC(=O)NCC1(C)CCNCC1 | 418,526,794 | OLMYVMJKKDYNHM-INIZCTEOSA-N | 299.459 | 1.863 | 0 | 10 | CDAE | null | CC(C)CC[C@](C)(O)CNC(=O)NCC1(C)CCNCC1 | true | CC(C)CCC(C)(C)CCC(C)CCC1(C)CCCCC1 | C1CCNCC1 | 299.459 | 86.3079 | 1.8625 | 3 | 4 |
NC[C@@H]1C[C@H](NC[C@H](O)c2ccc(O)cc2)C12CCC2 | 2,173,274,313 | LTBKFZJYJCGLTI-QEJZJMRPSA-N | 276.38 | 1.533 | 0 | 10 | CDAE | null | NC[C@@H]1C[C@H](NC[C@H](O)c2ccc(O)cc2)C12CCC2 | true | CCC1CC(CCC(C)C2CCC(C)CC2)C12CCC2 | c1ccc(CCNC2CCC23CCC3)cc1 | 276.38 | 78.3027 | 1.5327 | 4 | 4 |
CN[C@](C)(CO)CCCN1CCN(c2ccccc2)CC1 | 70,339,455 | XSBLLUZUAGQNQM-KRWDZBQOSA-N | 291.439 | 1.559 | 0 | 10 | CDAE | null | CN[C@](C)(CO)CCCN1CCN(c2ccccc2)CC1 | true | CCC(C)(CC)CCCC1CCC(C2CCCCC2)CC1 | c1ccc(N2CCNCC2)cc1 | 291.439 | 88.8795 | 1.5592 | 4 | 2 |
C[C@@H]1C[C@H](CN(C)c2cc(CO)ccn2)CCO1 | 2,043,433,016 | IHZPKUKLQCVCJV-VXGBXAGGSA-N | 250.342 | 1.825 | 0 | 10 | CDAE | null | C[C@@H]1C[C@H](CN(C)c2cc(CO)ccn2)CCO1 | true | CCC1CCCC(C(C)CC2CCCC(C)C2)C1 | c1ccc(NCC2CCOCC2)nc1 | 250.342 | 71.5678 | 1.8252 | 4 | 1 |
CCNC(=O)[C@H](C)N(C)CC1CC2(C1)CC(OC)C2 | 2,353,573,751 | QKFWFDOQQPBMCF-PXWWDBQQSA-N | 268.401 | 1.648 | 0 | 10 | CDAE | null | CCNC(=O)[C@H](C)N(C)CC1CC2(C1)CC(OC)C2 | true | CCCC(C)C(C)C(C)CC1CC2(CC(CC)C2)C1 | C1CC2(C1)CCC2 | 268.401 | 75.9637 | 1.648 | 3 | 1 |
Cn1c(Cl)cnc1N[C@H]1CNCC12CCOCC2 | 2,047,400,674 | NLGGNLZLKFGPEW-VIFPVBQESA-N | 270.764 | 1.254 | 0 | 10 | CDAE | null | Cn1c(Cl)cnc1N[C@H]1CNCC12CCOCC2 | true | CC1CCC(CC2CCCC23CCCCC3)C1C | c1c[nH]c(NC2CNCC23CCOCC3)n1 | 270.764 | 70.9844 | 1.254 | 5 | 2 |
CN(Cc1nc(C2CNC2)no1)C[C@H]1C[C@@H]2CC[C@@H]2C1 | 2,189,015,689 | ABVUHUKRXGHDPC-CNDDSTCGSA-N | 276.384 | 1.624 | 0 | 10 | CDAE | null | CN(Cc1nc(C2CNC2)no1)C[C@@H]1C[C@H]2CC[C@H]2C1 | false | CC(CC1CCC(C2CCC2)C1)CC1CC2CCC2C1 | C(NCC1CC2CCC2C1)c1nc(C2CNC2)no1 | 276.384 | 75.1807 | 1.6244 | 5 | 1 |
C[C@H]1CC[C@H](Nc2ncnc(Cl)c2C(=O)O)CN1 | 2,083,010,987 | AVQFGVUQPPSRNW-BQBZGAKWSA-N | 270.72 | 1.381 | 0 | 10 | CDAE | null | C[C@H]1CC[C@H](Nc2ncnc(Cl)c2C(=O)O)CN1 | true | CC1CCC(CC2CCCC(C)C2C(C)C)CC1 | c1cc(NC2CCCNC2)ncn1 | 270.72 | 68.1107 | 1.3806 | 5 | 3 |
O=C(CC[C@@H]1CCOC1)N1C[C@@H]2CC[C@@]2(C(=O)O)C1 | 2,095,026,489 | GUBNDQXXXKOPFC-UHIISALHSA-N | 267.325 | 1.126 | 0 | 10 | CDAE | null | O=C(CC[C@@H]1CCOC1)N1C[C@@H]2CC[C@@]2(C(=O)O)C1 | true | CC(CCC1CCCC1)C1CC2CCC2(C(C)C)C1 | O=C(CCC1CCOC1)N1CC2CCC2C1 | 267.325 | 67.5328 | 1.1263 | 3 | 1 |
Cn1nnc2c(C(=O)[C@@H](N)[C@H]3C[C@@H]4C[C@@H]4C3)cccc21 | 2,172,200,505 | YFRJPIKQCDJFHS-WJZNIJOASA-N | 270.336 | 1.524 | 0 | 10 | CDAE | null | Cn1nnc2c(C(=O)[C@@H](N)[C@@H]3C[C@H]4C[C@H]4C3)cccc21 | false | CC1CCC2C1CCCC2C(C)C(C)C1CC2CC2C1 | O=C(CC1CC2CC2C1)c1cccc2[nH]nnc12 | 270.336 | 75.1359 | 1.5244 | 5 | 1 |
CN1CCO[C@H]2CCN(Cc3cccc(CO)c3)C[C@H]21 | 2,190,781,293 | AORZFZNIIDPWCK-CVEARBPZSA-N | 276.38 | 1.084 | 0 | 10 | CDAE | null | CN1CCO[C@H]2CCN(Cc3cccc(CO)c3)C[C@H]21 | true | CCC1CCCC(CC2CCC3CCCC(C)C3C2)C1 | c1ccc(CN2CCC3OCCNC3C2)cc1 | 276.38 | 78.4168 | 1.0838 | 4 | 1 |
CCCSCCNC(=O)[C@@H]1CC[C@H]1C(=O)OC | 2,213,039,253 | WKDDOUYGLSYSLH-NXEZZACHSA-N | 259.371 | 1.445 | 0 | 10 | CDAE | null | CCCSCCNC(=O)[C@@H]1CC[C@H]1C(=O)OC | true | CCCCCCCC(C)C1CCC1C(C)CC | C1CCC1 | 259.371 | 68.8557 | 1.445 | 4 | 1 |
CC1(CNc2cc(F)c(C(=O)O)cc2N)CC(N)C1 | 1,876,217,882 | PQVAKMZSLPQXDO-UHFFFAOYSA-N | 267.304 | 1.645 | 0 | 10 | CDAE | null | CC1(CNc2cc(F)c(C(=O)O)cc2N)CC(N)C1 | true | CC1CC(C)(CCC2CC(C)C(C(C)C)CC2C)C1 | c1ccc(NCC2CCC2)cc1 | 267.304 | 71.5778 | 1.6454 | 4 | 4 |
NC[C@H](CC1CC1)C(=O)N[C@@H]1CCOC12CCCCC2 | 2,144,082,038 | VYKOMLKYOWIZGQ-UONOGXRCSA-N | 280.412 | 1.969 | 0 | 10 | CDAE | null | NC[C@H](CC1CC1)C(=O)N[C@@H]1CCOC12CCCCC2 | true | CCC(CC1CC1)C(C)CC1CCCC12CCCCC2 | O=C(CCC1CC1)NC1CCOC12CCCCC2 | 280.412 | 78.2011 | 1.9694 | 3 | 2 |
C[C@@H](CNCC1CCC1)NC(=O)[C@@H]1C[C@H]1C1CCOCC1 | 1,420,447,038 | HWAXIXQLPBOSPH-VBNZEHGJSA-N | 294.439 | 1.944 | 0 | 10 | CDAE | null | C[C@@H](CNCC1CCC1)NC(=O)[C@@H]1C[C@H]1C1CCOCC1 | true | CC(CCCC1CCC1)CC(C)C1CC1C1CCCCC1 | O=C(NCCNCC1CCC1)C1CC1C1CCOCC1 | 294.439 | 82.9554 | 1.9435 | 3 | 2 |
COCc1cc([C@H](O)[C@@H]2[C@@H](C)C2(F)F)nc(C)n1 | 2,064,407,584 | VZVVUBUJNNBLPC-DADVEIPYSA-N | 258.268 | 1.866 | 0 | 10 | CDAE | null | COCc1cc([C@H](O)[C@@H]2[C@@H](C)C2(F)F)nc(C)n1 | true | CCCC1CC(C)CC(C(C)C2C(C)C2(C)C)C1 | c1cc(CC2CC2)ncn1 | 258.268 | 60.0428 | 1.86602 | 4 | 1 |
CC1CN(C(=O)OC2CCC3(CC2)C[C@H]3CN)C1 | 2,254,065,279 | LRNBFNIYWXLTII-DCBWTQNWSA-N | 252.358 | 1.982 | 0 | 10 | CDAE | null | CC1CN(C(=O)OC2CCC3(CC2)C[C@H]3CN)C1 | true | CCC1CC12CCC(CC(C)C1CC(C)C1)CC2 | O=C(OC1CCC2(CC1)CC2)N1CCC1 | 252.358 | 69.0684 | 1.9823 | 3 | 1 |
CCc1ccc(NC(=O)[C@H]2CC[C@H]2C(N)=O)cc1OC | 517,586,615 | RKDLRSHTSFXIEY-NEPJUHHUSA-N | 276.336 | 1.708 | 0 | 10 | CDAE | null | CCc1ccc(NC(=O)[C@H]2CC[C@H]2C(N)=O)cc1OC | true | CCC1CCC(CC(C)C2CCC2C(C)C)CC1CC | O=C(Nc1ccccc1)C1CCC1 | 276.336 | 76.4101 | 1.7076 | 3 | 2 |
O=C(NC/C=C/CNC[C@H]1CCOC1)c1cncc(F)c1 | 1,568,834,679 | LODZVDZGASRTMX-YYRQZUAOSA-N | 293.342 | 1.133 | 0 | 10 | CDAE | null | O=C(NC/C=C/CNC[C@H]1CCOC1)c1cncc(F)c1 | true | CC1CCCC(C(C)CCCCCCCC2CCCC2)C1 | O=C(NCC=CCNCC1CCOC1)c1cccnc1 | 293.342 | 77.4639 | 1.1328 | 4 | 2 |
OCc1cnc[nH]c1=NC[C@@H]1C[C@@H]2CCCC[C@H]2O1 | 2,101,558,232 | XHIVKXIPEJMPNN-WCFLWFBJSA-N | 263.341 | 1.15 | 0 | 10 | CDAE | null | OCc1cnc[nH]c1=NC[C@@H]1C[C@@H]2CCCC[C@H]2O1 | true | CCC1CCCCC1CCC1CC2CCCCC2C1 | c1cc(=NCC2CC3CCCCC3O2)[nH]cn1 | 263.341 | 70.1765 | 1.1504 | 4 | 2 |
C[C@H]1[C@H](C)CC(=O)N1C(=O)c1cc(F)cc(N)c1F | 1,876,431,599 | JPNPIZJNVHIFER-RQJHMYQMSA-N | 268.263 | 1.944 | 0 | 10 | CDAE | null | C[C@@H]1CC(=O)N(C(=O)c2cc(F)cc(N)c2F)[C@H]1C | false | CC1CC(C)C(C)C(C(C)C2C(C)CC(C)C2C)C1 | O=C1CCCN1C(=O)c1ccccc1 | 268.263 | 65.1899 | 1.9441 | 3 | 1 |
COCCN(C(=O)NCc1cc[nH]n1)[C@@H]1C[C@H]2CC[C@H]1C2 | 565,932,293 | ZBOJUXXQMJRSQO-SGMGOOAPSA-N | 292.383 | 1.756 | 0 | 10 | CDAE | null | COCCN(C(=O)NCc1cc[nH]n1)[C@@H]1C[C@H]2CC[C@H]1C2 | true | CCCCC(C(C)CCC1CCCC1)C1CC2CCC1C2 | O=C(NCc1cc[nH]n1)NC1CC2CCC1C2 | 292.383 | 78.6414 | 1.7563 | 3 | 2 |
O=C(O)[C@]1(N2CCC(F)(CO)CC2)CCC2CC1C2 | 2,347,003,179 | PSEGBZNFXFDWRR-MGULZYLOSA-N | 271.332 | 1.426 | 0 | 10 | CDAE | null | O=C(O)[C@]1(N2CCC(F)(CO)CC2)CCC2CC1C2 | true | CCC1(C)CCC(C2(C(C)C)CCC3CC2C3)CC1 | C1CCN(C2CCC3CC2C3)CC1 | 271.332 | 67.5466 | 1.4262 | 3 | 2 |
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