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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
CN(C)C(=O)[C@@H]1[C@H]2CC[C@H]1N(C(=O)OC(C)(C)C)C2 | 1,880,828,277 | YJADBOCKMGXIHI-HBNTYKKESA-N | 268.357 | 1.72 | 0 | 10 | CDAE | null | CN(C)C(=O)[C@@H]1[C@H]2CC[C@H]1N(C(=O)OC(C)(C)C)C2 | true | CC(C)C(C)C1C2CCC1C(C(C)CC(C)(C)C)C2 | C1CC2CC1CN2 | 268.357 | 71.636 | 1.7201 | 3 | 0 |
CCc1cc(C[C@@H](O)C2(CN)CCCC2)n(C)n1 | 695,523,500 | LITQEGMMAQCOIS-CYBMUJFWSA-N | 251.374 | 1.405 | 0 | 10 | CDAE | null | CCc1cc(C[C@@H](O)C2(CN)CCCC2)n(C)n1 | true | CCC1CC(C)C(CC(C)C2(CC)CCCC2)C1 | c1cc(CCC2CCCC2)[nH]n1 | 251.374 | 72.2522 | 1.405 | 4 | 2 |
COCCN1CC[C@@](O)(C(=O)CC(C)(C)C(F)F)C1 | 2,091,068,152 | PXRDDUQZPRYTCU-ZDUSSCGKSA-N | 279.327 | 1.32 | 0 | 10 | CDAE | null | COCCN1CC[C@@](O)(C(=O)CC(C)(C)C(F)F)C1 | true | CCCCC1CCC(C)(C(C)CC(C)(C)C(C)C)C1 | C1CCNC1 | 279.327 | 67.2918 | 1.3201 | 4 | 1 |
O=C(NCCc1ccc(O)cc1)[C@@H]1CC12CCNCC2 | 70,255,122 | LWJZTHOFSHANRD-AWEZNQCLSA-N | 274.364 | 1.441 | 0 | 10 | CDAE | null | O=C(NCCc1ccc(O)cc1)[C@@H]1CC12CCNCC2 | true | CC1CCC(CCCC(C)C2CC23CCCCC3)CC1 | O=C(NCCc1ccccc1)C1CC12CCNCC2 | 274.364 | 77.4642 | 1.4406 | 3 | 3 |
CO[C@@H]1COCC[C@@H]1NC[C@H]1CCCc2nccn21 | 2,129,530,179 | SZXRYABZZDXKKG-FRRDWIJNSA-N | 265.357 | 1.154 | 0 | 10 | CDAE | null | CO[C@@H]1COCC[C@@H]1NC[C@H]1CCCc2nccn21 | true | CCC1CCCCC1CCC1CCCC2CCCC21 | c1cn2c(n1)CCCC2CNC1CCOCC1 | 265.357 | 72.2257 | 1.154 | 5 | 1 |
CO[C@@H]1CN(C[C@H](N)C2CCCCCC2)[C@@H]2COC[C@H]12 | 2,208,072,263 | NBFDMJRWZBGJAE-CAOSSQGBSA-N | 282.428 | 1.63 | 0 | 10 | CDAE | null | CO[C@@H]1CN(C[C@H](N)C2CCCCCC2)[C@@H]2COC[C@@H]21 | false | CCC1CC(CC(C)C2CCCCCC2)C2CCCC12 | C1CCCC(CCN2CCC3COCC32)CC1 | 282.428 | 79.6344 | 1.6297 | 4 | 1 |
CN[C@@H](c1cn(C)c(C)n1)[C@](C)(O)C(F)(F)F | 1,943,551,635 | RWOAGKSENKBSLK-IUCAKERBSA-N | 251.252 | 1.302 | 0 | 10 | CDAE | null | CN[C@@H](c1cn(C)c(C)n1)[C@](C)(O)C(F)(F)F | true | CCC(C1CC(C)C(C)C1)C(C)(C)C(C)(C)C | c1c[nH]cn1 | 251.252 | 56.4245 | 1.30232 | 4 | 2 |
CCOC(CSC(C)(C)[C@@H](N)C(=O)OC)OCC | 2,074,751,584 | PNSKRKPOKFAKSU-JTQLQIEISA-N | 279.402 | 1.398 | 0 | 10 | CDAE | null | CCOC(CSC(C)(C)[C@@H](N)C(=O)OC)OCC | true | CCCC(CCC)CCC(C)(C)C(C)C(C)CC | 279.402 | 73.5684 | 1.3976 | 6 | 1 | |
O=C1CCCS(=O)(=O)N1C[C@@H]1C[C@H]2C=C[C@H]1CCC2 | 2,339,291,053 | NYVJMMYKTQYJAI-UPJWGTAASA-N | 283.393 | 1.931 | 0 | 10 | CDAE | null | O=C1CCCS(=O)(=O)N1C[C@@H]1C[C@H]2C=C[C@H]1CCC2 | true | CC1CCCC(C)(C)C1CC1CC2CCCC1CC2 | O=C1CCCS(=O)(=O)N1CC1CC2C=CC1CCC2 | 283.393 | 72.8118 | 1.931 | 3 | 0 |
CN(C(=O)[C@@](C)(N)CC(F)F)[C@@H]1CC[C@@H]2[C@H]1C2(F)F | 2,333,890,319 | SKJTVIUMEKTTEO-XGEHYKCOSA-N | 282.281 | 1.861 | 0 | 10 | CDAE | null | CN(C(=O)[C@@](C)(N)CC(F)F)[C@@H]1CC[C@@H]2[C@H]1C2(F)F | true | CC(C)CC(C)(C)C(C)C(C)C1CCC2C1C2(C)C | C1CC2CC2C1 | 282.281 | 60.9324 | 1.8611 | 2 | 1 |
CO[C@H](c1noc([C@@H]2CSC[C@@H]2N)n1)[C@@H]1CCCOC1 | 2,150,277,205 | AFZFZIHQLDAUKO-ZNSHCXBVSA-N | 299.396 | 1.341 | 0 | 10 | CDAE | null | CO[C@H](c1noc([C@@H]2CSC[C@@H]2N)n1)[C@@H]1CCCOC1 | true | CCC(C1CCCCC1)C1CCC(C2CCCC2C)C1 | C1COCC(Cc2noc(C3CCSC3)n2)C1 | 299.396 | 75.6324 | 1.3414 | 7 | 1 |
CCn1nc(C)cc1C(=O)NC[C@@H]1CCC[C@@H](N)C1 | 227,606,859 | LOCSQPIUNLXIHE-VXGBXAGGSA-N | 264.373 | 1.459 | 0 | 10 | CDAE | null | CCn1nc(C)cc1C(=O)NC[C@@H]1CCC[C@@H](N)C1 | true | CCC1CC(C)CC1C(C)CCC1CCCC(C)C1 | O=C(NCC1CCCCC1)c1ccn[nH]1 | 264.373 | 74.9046 | 1.45872 | 4 | 2 |
CCOC1CC2(C1)C[C@@H]2NCc1cnc(CO)s1 | 2,086,920,904 | VYDQZCIXSYZJQA-QDYJBQRPSA-N | 268.382 | 1.683 | 0 | 10 | CDAE | null | CCOC1CC2(C1)C[C@@H]2NCc1cnc(CO)s1 | true | CCCC1CC2(C1)CC2CCC1CCC(CC)C1 | c1ncc(CNC2CC23CCC3)s1 | 268.382 | 70.3625 | 1.6826 | 5 | 2 |
CC[C@H]1CC[C@@H](CNCc2nnnn2C2CC2)O1 | 2,081,628,355 | PEOYZSYVOYLDSL-QWRGUYRKSA-N | 251.334 | 1.055 | 0 | 10 | CDAE | null | CC[C@H]1CC[C@@H](CNCc2nnnn2C2CC2)O1 | true | CCC1CCC(CCCC2CCCC2C2CC2)C1 | C1COC(CNCc2nnnn2C2CC2)C1 | 251.334 | 65.9807 | 1.0552 | 6 | 1 |
O[C@@]12C[C@H]1CCN(c1cc(C3CC3)nc(Cl)n1)C2 | 2,051,361,227 | FOHBEGNGUMQLPL-NOZJJQNGSA-N | 265.744 | 1.969 | 0 | 10 | CDAE | null | O[C@@]12C[C@H]1CCN(c1cc(C3CC3)nc(Cl)n1)C2 | true | CC1CC(C2CC2)CC(C2CCC3CC3(C)C2)C1 | c1nc(C2CC2)cc(N2CCC3CC3C2)n1 | 265.744 | 68.9038 | 1.9685 | 4 | 1 |
Cc1sc(CCN)nc1CN1C[C@@H]2[C@@H](C1)[C@H]1CC[C@H]2O1 | 2,145,175,880 | VIHHVDOUSXQRHF-HBJVGIJOSA-N | 293.436 | 1.562 | 0 | 10 | CDAE | null | Cc1sc(CCN)nc1CN1C[C@@H]2[C@@H](C1)[C@H]1CC[C@H]2O1 | true | CCCC1CC(C)C(CC2CC3C4CCC(C4)C3C2)C1 | c1nc(CN2CC3C4CCC(O4)C3C2)cs1 | 293.436 | 79.7614 | 1.56192 | 5 | 1 |
C[C@@H]1CNC[C@@H]1CCN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O | 2,167,003,579 | BIBXCODTATVDSC-NKTODWNOSA-N | 274.364 | 1.039 | 0 | 10 | CDAE | null | C[C@@H]1CNC[C@@H]1CCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@@H]2C1 | false | CC1CCCC1CCC1C(C)C2C3CCC(C3)C2C1C | O=C1C2C3C=CC(C3)C2C(=O)N1CCC1CCNC1 | 274.364 | 74.5777 | 1.0391 | 3 | 1 |
c1ccc(OCCOc2ncccc2C2=NCCN2)cc1 | 62,672,279 | PZXCHQQPPDJNJR-UHFFFAOYSA-N | 283.331 | 1.889 | 0 | 10 | CDAE | null | c1ccc(OCCOc2ncccc2C2=NCCN2)cc1 | true | C1CCC(CCCCC2CCCCC2C2CCCC2)CC1 | c1ccc(OCCOc2ncccc2C2=NCCN2)cc1 | 283.331 | 81.0757 | 1.8892 | 5 | 1 |
O=C(N[C@@H]1CCCN(C2CC2)C1)[C@@H]1CCNC12CCC2 | 2,288,712,556 | JQWZDKFIDXYBJX-OCCSQVGLSA-N | 277.412 | 1.262 | 0 | 10 | CDAE | null | O=C(N[C@@H]1CCCN(C2CC2)C1)[C@@H]1CCNC12CCC2 | true | CC(CC1CCCC(C2CC2)C1)C1CCCC12CCC2 | O=C(NC1CCCN(C2CC2)C1)C1CCNC12CCC2 | 277.412 | 78.4514 | 1.2616 | 3 | 2 |
CC1(C)SC[C@@H]1NC(=O)[C@@H]1C[C@H]2CCCC[C@H]2N1 | 393,795,435 | GRSBENVVXKEQBM-WYUUTHIRSA-N | 268.426 | 1.917 | 0 | 10 | CDAE | null | CC1(C)SC[C@@H]1NC(=O)[C@@H]1C[C@H]2CCCC[C@H]2N1 | true | CC(CC1CCC1(C)C)C1CC2CCCCC2C1 | O=C(NC1CSC1)C1CC2CCCCC2N1 | 268.426 | 75.7544 | 1.9173 | 3 | 2 |
C[C@](O)(Cc1cn2ccsc2n1)[C@H]1CCCCN1 | 395,083,226 | BHXDYLCWDGPWQY-YPMHNXCESA-N | 265.382 | 1.831 | 0 | 10 | CDAE | null | C[C@](O)(Cc1cn2ccsc2n1)[C@H]1CCCCN1 | true | CC(C)(CC1CC2CCCC2C1)C1CCCCC1 | c1cn2cc(CCC3CCCCN3)nc2s1 | 265.382 | 73.0385 | 1.8314 | 5 | 2 |
C[C@@H](N)CCC(=O)N1CCC[C@]2(CO)CCC[C@H]12 | 2,046,831,321 | WBQGEBSMFBRCDE-DYEKYZERSA-N | 254.374 | 1.267 | 0 | 10 | CDAE | null | C[C@@H](N)CCC(=O)N1CCC[C@]2(CO)CCC[C@H]12 | true | CCC12CCCC(C(C)CCC(C)C)C1CCC2 | C1CNC2CCCC2C1 | 254.374 | 70.9882 | 1.2674 | 3 | 2 |
CC1(CNC(=O)[C@H]2[C@H](CN)C2(F)F)CC(F)(F)C1 | 715,157,238 | JSOUOZXRYXEXAQ-NKWVEPMBSA-N | 268.254 | 1.378 | 0 | 10 | CDAE | null | CC1(CNC(=O)[C@H]2[C@H](CN)C2(F)F)CC(F)(F)C1 | true | CCC1C(C(C)CCC2(C)CC(C)(C)C2)C1(C)C | O=C(NCC1CCC1)C1CC1 | 268.254 | 56.2791 | 1.378 | 2 | 2 |
C1CC2(CCN1)COCCN2C[C@@H]1CC[C@@H]2C[C@H]2C1 | 2,106,870,920 | ZWGYBEGKTBYOMJ-RBSFLKMASA-N | 264.413 | 1.877 | 0 | 10 | CDAE | null | C1CC2(CCN1)COCCN2C[C@@H]1CC[C@@H]2C[C@H]2C1 | true | C1CCC2(CC1)CCCCC2CC1CCC2CC2C1 | C1CC2(CCN1)COCCN2CC1CCC2CC2C1 | 264.413 | 76.1647 | 1.877 | 3 | 1 |
CCCn1cnnc1CN1CC[C@H](C(=O)O)C[C@H]1C | 2,097,339,478 | LCJFIHCACNNAAB-MNOVXSKESA-N | 266.345 | 1.373 | 0 | 10 | CDAE | null | CCCn1cnnc1CN1CC[C@H](C(=O)O)C[C@H]1C | true | CCCC1CCCC1CC1CCC(C(C)C)CC1C | c1nnc(CN2CCCCC2)[nH]1 | 266.345 | 70.5448 | 1.3732 | 5 | 1 |
C[C@@H]1[C@@H](Nc2cccc(NS(C)(=O)=O)c2)CCN1C | 1,924,463,285 | ZUGFGCWLQTXEBR-MFKMUULPSA-N | 283.397 | 1.563 | 0 | 10 | CDAE | null | C[C@@H]1[C@@H](Nc2cccc(NS(C)(=O)=O)c2)CCN1C | true | CC1CCC(CC2CCCC(CC(C)(C)C)C2)C1C | c1ccc(NC2CCNC2)cc1 | 283.397 | 79.0282 | 1.5626 | 4 | 2 |
O=C(O)C1(OCCn2cncn2)CCC(F)(F)CC1 | 2,128,014,682 | XGKWSPMIMNJUHI-UHFFFAOYSA-N | 275.255 | 1.327 | 0 | 10 | CDAE | null | O=C(O)C1(OCCn2cncn2)CCC(F)(F)CC1 | true | CC(C)C1(CCCC2CCCC2)CCC(C)(C)CC1 | c1ncn(CCOC2CCCCC2)n1 | 275.255 | 59.7558 | 1.3274 | 5 | 1 |
Cc1ccnc(C)c1CN(CCN(C)C)CC(=O)O | 2,129,874,413 | HIEVLJUYMUPTLN-UHFFFAOYSA-N | 265.357 | 1.147 | 0 | 10 | CDAE | null | Cc1ccnc(C)c1CN(CCN(C)C)CC(=O)O | true | CC(C)CCC(CC(C)C)CC1C(C)CCCC1C | c1ccncc1 | 265.357 | 75.1778 | 1.14664 | 4 | 1 |
CCC(CC)CNC(=O)N1CCOCC[C@@H]1COC | 1,966,103,272 | WRFJRYSNCREITL-CYBMUJFWSA-N | 272.389 | 1.87 | 0 | 10 | CDAE | null | CCC(CC)CNC(=O)N1CCOCC[C@@H]1COC | true | CCCC1CCCCCC1C(C)CCC(CC)CC | C1CNCCOC1 | 272.389 | 75.2767 | 1.8695 | 3 | 1 |
C[C@@H]1SCC[C@]1(C(=O)O)N1CCc2ccn(C)c2C1 | 2,347,044,804 | MDVWGOKBDSNGNZ-HZMBPMFUSA-N | 280.393 | 1.732 | 0 | 10 | CDAE | null | C[C@@H]1SCC[C@]1(C(=O)O)N1CCc2ccn(C)c2C1 | true | CC1CCC2CCC(C3(C(C)C)CCCC3C)CC12 | c1cc2c([nH]1)CN(C1CCSC1)CC2 | 280.393 | 76.4308 | 1.732 | 4 | 1 |
C[C@@H](F)[C@H](NC(=O)N(C)[C@H]1CO[C@H](C2CC2)C1)C(=O)O | 2,193,211,686 | YMBIFQHQYKNNTK-SNXWAXQRSA-N | 288.319 | 1.007 | 0 | 10 | CDAE | null | C[C@@H](F)[C@H](NC(=O)N(C)[C@H]1CO[C@H](C2CC2)C1)C(=O)O | true | CC(C)C(CC(C)C(C)C1CCC(C2CC2)C1)C(C)C | C1COC(C2CC2)C1 | 288.319 | 69.1575 | 1.0065 | 3 | 2 |
C[C@H](NC(=O)[C@@H]1CC12CNC2)C1C[C@H]2[C@H](C1)C2(C)C | 1,914,767,353 | GFBVTLTUQMUCCO-BQUFFADESA-N | 262.397 | 1.783 | 0 | 10 | CDAE | null | C[C@H](NC(=O)[C@@H]1CC12CNC2)C1C[C@H]2[C@H](C1)C2(C)C | true | CC(CC(C)C1CC12CCC2)C1CC2C(C1)C2(C)C | O=C(NCC1CC2CC2C1)C1CC12CNC2 | 262.397 | 74.4994 | 1.7828 | 2 | 2 |
N[C@@H]1CCN(S(=O)(=O)C2CCCCCC2)[C@H]2C[C@H]21 | 2,320,749,887 | UJCUHLACPAPMDZ-XQQFMLRXSA-N | 272.414 | 1.461 | 0 | 10 | CDAE | null | N[C@@H]1CCN(S(=O)(=O)C2CCCCCC2)[C@H]2C[C@@H]12 | false | CC1CCC(C(C)(C)C2CCCCCC2)C2CC12 | O=S(=O)(C1CCCCCC1)N1CCCC2CC21 | 272.414 | 71.6032 | 1.4605 | 3 | 1 |
CO[C@H](C)[C@@H](C)NC(=O)c1cccc2nc(CO)[nH]c12 | 908,292,171 | YCNDAAQJLAGPLJ-RKDXNWHRSA-N | 277.324 | 1.208 | 0 | 10 | CDAE | null | CO[C@H](C)[C@@H](C)NC(=O)c1cccc2nc(CO)[nH]c12 | true | CCC1CC2CCCC(C(C)CC(C)C(C)CC)C2C1 | c1ccc2[nH]cnc2c1 | 277.324 | 75.4157 | 1.2084 | 4 | 3 |
N[C@@H](CN1CCCC[C@@]12CCOC2)c1cscn1 | 2,038,278,112 | BYFVCLBCUHSWAO-AAEUAGOBSA-N | 267.398 | 1.788 | 0 | 10 | CDAE | null | N[C@@H](CN1CCCC[C@@]12CCOC2)c1cscn1 | true | CC(CC1CCCCC12CCCC2)C1CCCC1 | c1nc(CCN2CCCCC23CCOC3)cs1 | 267.398 | 72.6334 | 1.7879 | 5 | 1 |
COCCOCCOCC(=O)C1C(C)(C)C1(C)C | 707,080,799 | LRAMGVCIUCREBD-UHFFFAOYSA-N | 258.358 | 1.917 | 0 | 10 | CDAE | null | COCCOCCOCC(=O)C1C(C)(C)C1(C)C | true | CCCCCCCCCC(C)C1C(C)(C)C1(C)C | C1CC1 | 258.358 | 69.573 | 1.9173 | 4 | 0 |
CCOC1(CO)CN(Cc2cccc(C(=O)O)c2Cl)C1 | 2,172,994,108 | YRKSPMASXNABKX-UHFFFAOYSA-N | 299.754 | 1.621 | 0 | 10 | CDAE | null | CCOC1(CO)CN(Cc2cccc(C(=O)O)c2Cl)C1 | true | CCCC1(CC)CC(CC2CCCC(C(C)C)C2C)C1 | c1ccc(CN2CCC2)cc1 | 299.754 | 75.1311 | 1.6214 | 4 | 2 |
COc1cc(C)c(CN2C[C@@H](O)C2(C)C)cc1OC | 2,136,627,771 | ZMWPHIIQVWKBGW-CQSZACIVSA-N | 265.353 | 1.967 | 0 | 10 | CDAE | null | COc1cc(C)c(CN2C[C@@H](O)C2(C)C)cc1OC | true | CCC1CC(C)C(CC2CC(C)C2(C)C)CC1CC | c1ccc(CN2CCC2)cc1 | 265.353 | 74.7788 | 1.96732 | 4 | 1 |
Cc1cccc([C@H](N)CC2CS(=O)(=O)C2)c1C | 722,808,578 | BCWZMKPGXIWFMI-CYBMUJFWSA-N | 253.367 | 1.738 | 0 | 10 | CDAE | null | Cc1cccc([C@H](N)CC2CS(=O)(=O)C2)c1C | true | CC1CCCC(C(C)CC2CC(C)(C)C2)C1C | O=S1(=O)CC(CCc2ccccc2)C1 | 253.367 | 69.6052 | 1.73794 | 3 | 1 |
CN1CCN(C[C@@H](O)COc2ccccc2)[C@@H]2CC[C@@H]21 | 2,355,081,898 | RRUYJQOKQXDMMB-VNQPRFMTSA-N | 276.38 | 1.205 | 0 | 10 | CDAE | null | CN1CCN(C[C@@H](O)COc2ccccc2)[C@@H]2CC[C@@H]21 | true | CC(CCC1CCCCC1)CC1CCC(C)C2CCC12 | c1ccc(OCCCN2CCNC3CCC32)cc1 | 276.38 | 78.9568 | 1.2047 | 4 | 1 |
N[C@H](CNC(=O)C1(CCF)CC1)c1ccccc1 | 1,969,272,722 | LXQCVQFZJPHSBT-GFCCVEGCSA-N | 250.317 | 1.942 | 0 | 10 | CDAE | null | N[C@H](CNC(=O)C1(CCF)CC1)c1ccccc1 | true | CCCC1(C(C)CCC(C)C2CCCCC2)CC1 | O=C(NCCc1ccccc1)C1CC1 | 250.317 | 68.6391 | 1.9424 | 2 | 2 |
C[S@@](=O)CCNC1(C(=O)O)CC2(C[C@H]2C(F)(F)F)C1 | 2,350,635,593 | SXLIUSFCBDYKAP-GQWQMOLYSA-N | 299.314 | 1.14 | 0 | 10 | CDAE | null | C[S@@](=O)CCNC1(C(=O)O)CC2(C[C@H]2C(F)(F)F)C1 | true | CC(C)CCCC1(C(C)C)CC2(CC2C(C)(C)C)C1 | C1CC2(C1)CC2 | 299.314 | 63.1319 | 1.1403 | 3 | 2 |
CC[C@@H]1CCCN1C(=O)N[C@H]1CCO[C@H]1c1nc(C)no1 | 1,428,081,484 | XLAAOECARFSOBK-GRYCIOLGSA-N | 294.355 | 1.792 | 0 | 10 | CDAE | null | CC[C@@H]1CCCN1C(=O)N[C@H]1CCO[C@H]1c1nc(C)no1 | true | CCC1CCCC1C(C)CC1CCCC1C1CCC(C)C1 | O=C(NC1CCOC1c1ncno1)N1CCCC1 | 294.355 | 74.6837 | 1.79202 | 5 | 1 |
COc1ccc([C@@H](O)[C@H]2CCS(=O)(=O)C2)cc1OC | 43,303,406 | QWITWNYGHKXJRN-GXFFZTMASA-N | 286.349 | 1.172 | 0 | 10 | CDAE | null | COc1ccc([C@@H](O)[C@H]2CCS(=O)(=O)C2)cc1OC | true | CCC1CCC(C(C)C2CCC(C)(C)C2)CC1CC | O=S1(=O)CCC(Cc2ccccc2)C1 | 286.349 | 71.2666 | 1.1719 | 5 | 1 |
C[C@H]1[C@H](N[C@H](C)CC(=O)OC(C)(C)C)CCN1C | 903,301,003 | MZEDRRCUZUTFCD-GRYCIOLGSA-N | 256.39 | 1.789 | 0 | 10 | CDAE | null | C[C@H](CC(=O)OC(C)(C)C)N[C@@H]1CCN(C)[C@H]1C | false | CC(CC(C)CC(C)(C)C)CC1CCC(C)C1C | C1CCNC1 | 256.39 | 73.5567 | 1.7889 | 4 | 1 |
CC(F)(F)CCC(=O)N1C[C@@H]2CC[C@@H](CO)O[C@@H]2C1 | 2,273,657,837 | BPSBKIJZVMIDPI-GARJFASQSA-N | 277.311 | 1.42 | 0 | 10 | CDAE | null | CC(F)(F)CCC(=O)N1C[C@@H]2CC[C@@H](CO)O[C@@H]2C1 | true | CCC1CCC2CC(C(C)CCC(C)(C)C)CC2C1 | C1COC2CNCC2C1 | 277.311 | 64.9058 | 1.4201 | 3 | 1 |
CCC(N)(CC)C(=O)NCc1ncoc1C(C)C | 1,926,430,456 | ITLWOIGIHCNGGC-UHFFFAOYSA-N | 253.346 | 1.932 | 0 | 10 | CDAE | null | CCC(N)(CC)C(=O)NCc1ncoc1C(C)C | true | CCC(C)(CC)C(C)CCC1CCCC1C(C)C | c1cocn1 | 253.346 | 69.9391 | 1.9317 | 4 | 2 |
CN[C@H](c1ccn2nccc2n1)[C@H]1CC2(CCC2)CO1 | 2,295,877,351 | RANZRMDNQNDQJN-TZMCWYRMSA-N | 272.352 | 1.949 | 0 | 10 | CDAE | null | CN[C@H](c1ccn2nccc2n1)[C@H]1CC2(CCC2)CO1 | true | CCC(C1CCC2CCCC2C1)C1CCC2(CCC2)C1 | c1cc2nc(CC3CC4(CCC4)CO3)ccn2n1 | 272.352 | 75.4287 | 1.949 | 5 | 1 |
C[C@H](N)Cc1c(N(C)CC[C@H]2C[C@H]2C)ncn1C | 2,220,945,109 | YWSSNQYVHYVBLC-WOPDTQHZSA-N | 250.39 | 1.792 | 0 | 10 | CDAE | null | C[C@H](N)Cc1c(N(C)CC[C@H]2C[C@H]2C)ncn1C | true | CC(C)CC1C(C)CCC1C(C)CCC1CC1C | c1nc(NCCC2CC2)c[nH]1 | 250.39 | 75.7194 | 1.7921 | 4 | 1 |
C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)[C@@H]1CCCOC1 | 412,701,657 | ASJQSAHHRPMLTH-IMJJTQAJSA-N | 291.391 | 1.769 | 0 | 10 | CDAE | null | C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)[C@@H]1CCCOC1 | true | CCC(CC(C)C(C)CC1CCCCC1)C1CCCCC1 | O=C(CCc1ccccc1)NCC1CCCOC1 | 291.391 | 81.8695 | 1.7689 | 3 | 2 |
C[C@]1(C(=O)N[C@H]2C[C@@H]3CNC[C@]3(C)C2)CCCS1 | 2,309,549,265 | YZLYSWHAOXGLSN-UVLXDEKHSA-N | 268.426 | 1.776 | 0 | 10 | CDAE | null | C[C@]12CNC[C@H]1C[C@H](NC(=O)[C@@]1(C)CCCS1)C2 | false | CC(CC1CC2CCCC2(C)C1)C1(C)CCCC1 | O=C(NC1CC2CNCC2C1)C1CCCS1 | 268.426 | 75.7284 | 1.7764 | 3 | 2 |
Cc1cc(Cl)cc([C@H](O)[C@H](C)S(=O)(=O)N(C)C)c1 | 2,029,023,708 | ZORNSHJAFVLQRH-JOYOIKCWSA-N | 291.8 | 1.962 | 0 | 10 | CDAE | null | Cc1cc(Cl)cc([C@H](O)[C@H](C)S(=O)(=O)N(C)C)c1 | true | CC1CC(C)CC(C(C)C(C)C(C)(C)C(C)C)C1 | c1ccccc1 | 291.8 | 73.2176 | 1.96172 | 3 | 1 |
C[C@@H]1CC[C@@H](C(=O)N(C)[C@H]2CC[C@@H]3[C@H]2C3(F)F)NC1 | 2,333,883,962 | LLPJEAYMGYXZLK-LDMBFOFVSA-N | 272.339 | 1.877 | 0 | 10 | CDAE | null | C[C@@H]1CC[C@@H](C(=O)N(C)[C@H]2CC[C@@H]3[C@H]2C3(F)F)NC1 | true | CC1CCC(C(C)C(C)C2CCC3C2C3(C)C)CC1 | O=C(NC1CCC2CC21)C1CCCCN1 | 272.339 | 67.9077 | 1.8766 | 2 | 1 |
CN(C[C@@H]1[C@@H]2CC[C@H]1NC2)CC12CCC(CC1)OC2 | 2,332,178,285 | NNCPZAOPGJQMEG-MSIBERQWSA-N | 264.413 | 1.875 | 0 | 10 | CDAE | null | CN(C[C@@H]1[C@@H]2CC[C@H]1NC2)CC12CCC(CC1)OC2 | true | CC(CC1C2CCC1CC2)CC12CCC(CC1)CC2 | C1CC2(CNCC3C4CCC3NC4)CCC1OC2 | 264.413 | 76.1427 | 1.8754 | 3 | 1 |
FC1(F)CC[C@@H]1CN[C@@H]1CNC2(CCOCC2)C1 | 2,062,551,419 | KJLAABIDRVKOAP-MNOVXSKESA-N | 260.328 | 1.532 | 0 | 10 | CDAE | null | FC1(F)CC[C@@H]1CN[C@@H]1CNC2(CCOCC2)C1 | true | CC1(C)CCC1CCC1CCC2(CCCCC2)C1 | C1CC(CNC2CNC3(CCOCC3)C2)C1 | 260.328 | 64.8654 | 1.5324 | 3 | 2 |
CNCC1(CC2COCCOC2)CCC(O)CC1 | 2,067,708,311 | IODKKGISEINRSP-UHFFFAOYSA-N | 257.374 | 1.18 | 0 | 10 | CDAE | null | CNCC1(CC2COCCOC2)CCC(O)CC1 | true | CCCC1(CC2CCCCCC2)CCC(C)CC1 | C1CCC(CC2COCCOC2)CC1 | 257.374 | 70.5795 | 1.1802 | 4 | 2 |
CNCC1CCC(S(=O)(=O)N[C@@H]2CC2(F)F)CC1 | 2,057,088,918 | PZFOXGWZIJXZGT-UDNWOFFPSA-N | 282.356 | 1.092 | 0 | 10 | CDAE | null | CNCC1CCC(S(=O)(=O)N[C@@H]2CC2(F)F)CC1 | true | CCCC1CCC(C(C)(C)CC2CC2(C)C)CC1 | O=S(=O)(NC1CC1)C1CCCCC1 | 282.356 | 65.0802 | 1.0916 | 3 | 2 |
CN(C[C@@H]1C[C@@H]1C(C)(F)F)C(=O)[C@]1(C)COCCN1 | 2,136,508,656 | COVOEORDGYLEFI-NHCYSSNCSA-N | 276.327 | 1.115 | 0 | 10 | CDAE | null | CN(C[C@@H]1C[C@@H]1C(C)(F)F)C(=O)[C@]1(C)COCCN1 | true | CC(CC1CC1C(C)(C)C)C(C)C1(C)CCCCC1 | O=C(NCC1CC1)C1COCCN1 | 276.327 | 67.0817 | 1.1146 | 3 | 1 |
CCCN1CC(N(C)C(=O)CCCCN(C)C)C1 | 1,716,752,302 | PHCZFVZOLJYICR-UHFFFAOYSA-N | 255.406 | 1.271 | 0 | 10 | CDAE | null | CCCN1CC(N(C)C(=O)CCCCN(C)C)C1 | true | CCCC1CC(C(C)C(C)CCCCC(C)C)C1 | C1CNC1 | 255.406 | 75.694 | 1.2709 | 3 | 0 |
CC(C)(C)c1nccnc1[C@]1(O)C[C@@H]2C[C@H]1C[C@@H]2N | 2,332,445,847 | VYAGWOFZZMEDHB-VEABSNGSSA-N | 261.369 | 1.719 | 0 | 10 | CDAE | null | CC(C)(C)c1nccnc1[C@]1(O)C[C@@H]2C[C@H]1C[C@@H]2N | true | CC1CC2CC1CC2(C)C1CCCCC1C(C)(C)C | c1cnc(C2CC3CCC2C3)cn1 | 261.369 | 73.4352 | 1.7189 | 4 | 2 |
CO[C@H]1CN(C[C@@H]2Cc3ccccc3O2)CC[C@H]1OC | 2,199,567,972 | UXFWIVCSSQCCPK-IMJJTQAJSA-N | 277.364 | 1.726 | 0 | 10 | CDAE | null | CO[C@H]1CN(C[C@@H]2Cc3ccccc3O2)CC[C@H]1OC | true | CCC1CCC(CC2CC3CCCCC3C2)CC1CC | c1ccc2c(c1)CC(CN1CCCCC1)O2 | 277.364 | 77.213 | 1.7258 | 4 | 0 |
Cc1ccc([C@](C)(C(=O)O)N2CC3(COC3)C2)o1 | 2,322,918,685 | DZANCSBLKOKCJA-GFCCVEGCSA-N | 251.282 | 1.22 | 0 | 10 | CDAE | null | Cc1ccc([C@](C)(C(=O)O)N2CC3(COC3)C2)o1 | true | CC1CCC(C(C)(C(C)C)C2CC3(CCC3)C2)C1 | c1coc(CN2CC3(COC3)C2)c1 | 251.282 | 63.2578 | 1.22002 | 4 | 1 |
CCOC(=O)[C@H]1CN(C)CC[C@@H]1c1ccc(O)cc1 | 259,853,962 | BKLRRBGZDUVQPM-KGLIPLIRSA-N | 263.337 | 1.991 | 0 | 10 | CDAE | null | CCOC(=O)[C@H]1CN(C)CC[C@@H]1c1ccc(O)cc1 | true | CCCC(C)C1CC(C)CCC1C1CCC(C)CC1 | c1ccc(C2CCNCC2)cc1 | 263.337 | 73.0848 | 1.9906 | 4 | 1 |
CC(C)([C@H](O)C[C@H]1[C@H]2[C@H]3C[C@@H]1C[C@H]32)N1CCOCC1 | 2,134,473,862 | REUJKOOWWOOFHF-KYFQHEKYSA-N | 265.397 | 1.75 | 0 | 10 | CDAE | null | CC(C)([C@H](O)C[C@@H]1[C@H]2C[C@@H]3[C@H](C2)[C@H]13)N1CCOCC1 | false | CC(CC1C2CC3C(C2)C13)C(C)(C)C1CCCCC1 | C(CC1C2CC3C(C2)C13)CN1CCOCC1 | 265.397 | 73.7788 | 1.7502 | 3 | 1 |
CCOC1CC2(C1)C[C@@H]2C(=O)N(C)C[C@H]1CCC[C@H]1O | 866,970,515 | UDPRBBHFOJVJCD-AYVTUFRQSA-N | 281.396 | 1.811 | 0 | 10 | CDAE | null | CCOC1CC2(C1)C[C@@H]2C(=O)N(C)C[C@H]1CCC[C@H]1O | true | CCCC1CC2(C1)CC2C(C)C(C)CC1CCCC1C | O=C(NCC1CCCC1)C1CC12CCC2 | 281.396 | 76.1728 | 1.811 | 3 | 1 |
CCCN[C@H](c1nc(C)ns1)[C@@H](O)c1cnco1 | 2,057,706,645 | ATOWIBPTVZUVSR-UWVGGRQHSA-N | 268.342 | 1.609 | 0 | 10 | CDAE | null | CCCN[C@H](c1nc(C)ns1)[C@@H](O)c1cnco1 | true | CCCCC(C1CCC(C)C1)C(C)C1CCCC1 | c1nsc(CCc2cnco2)n1 | 268.342 | 67.1435 | 1.60882 | 7 | 2 |
O=C(NCc1cccc2[nH]ccc12)[C@@H]1CCN2CCOC[C@@H]12 | 2,064,792,967 | NVYZIKVVDQZTFV-ZBFHGGJFSA-N | 299.374 | 1.505 | 0 | 10 | CDAE | null | O=C(NCc1cccc2[nH]ccc12)[C@@H]1CCN2CCOC[C@@H]12 | true | CC(CCC1CCCC2CCCC21)C1CCC2CCCCC21 | O=C(NCc1cccc2[nH]ccc12)C1CCN2CCOCC12 | 299.374 | 84.4324 | 1.5048 | 3 | 2 |
CCN1CCC[C@@H](N2CCNCCC23CCC3)C1=O | 2,101,118,429 | GYWFETBAAPFSDY-CYBMUJFWSA-N | 265.401 | 1.215 | 0 | 10 | CDAE | null | CCN1CCC[C@@H](N2CCNCCC23CCC3)C1=O | true | CCC1CCCC(C2CCCCCC23CCC3)C1C | O=C1NCCCC1N1CCNCCC12CCC2 | 265.401 | 76.0507 | 1.2153 | 3 | 1 |
OCC(F)(F)CCNc1nccc2nsnc12 | 2,012,633,552 | YKJRINMITLACKH-UHFFFAOYSA-N | 260.269 | 1.516 | 0 | 10 | CDAE | null | OCC(F)(F)CCNc1nccc2nsnc12 | true | CCC(C)(C)CCCC1CCCC2CCCC21 | c1cc2nsnc2cn1 | 260.269 | 60.3495 | 1.5159 | 6 | 2 |
O=C1NCC[C@@H]1N1CCC[C@@H](c2nc3ccccc3o2)C1 | 245,707,023 | YCXBDYZDJKKRRC-YPMHNXCESA-N | 285.347 | 1.896 | 0 | 10 | CDAE | null | O=C1NCC[C@@H]1N1CCC[C@@H](c2nc3ccccc3o2)C1 | true | CC1CCCC1C1CCCC(C2CC3CCCCC3C2)C1 | O=C1NCCC1N1CCCC(c2nc3ccccc3o2)C1 | 285.347 | 78.9717 | 1.8957 | 4 | 1 |
CC(C)S(=O)(=O)N(C)NC[C@H]1OC[C@@H]2CCCC[C@H]12 | 2,339,732,973 | GEUDECKSCPFBMM-RWMBFGLXSA-N | 290.429 | 1.366 | 0 | 10 | CDAE | null | CC(C)S(=O)(=O)N(C)NC[C@H]1OC[C@@H]2CCCC[C@@H]21 | false | CC(C)C(C)(C)C(C)CCC1CCC2CCCCC21 | C1CCC2COCC2C1 | 290.429 | 75.0095 | 1.3662 | 4 | 1 |
O=C(O)[C@H]1CN(C(=O)NC2CCC2)C[C@H]1C(F)(F)F | 720,394,860 | JPJAZGGKWGVOSB-JGVFFNPUSA-N | 280.246 | 1.443 | 0 | 10 | CDAE | null | O=C(O)[C@H]1CN(C(=O)NC2CCC2)C[C@H]1C(F)(F)F | true | CC(C)C1CC(C(C)CC2CCC2)CC1C(C)(C)C | O=C(NC1CCC1)N1CCCC1 | 280.246 | 58.4145 | 1.4434 | 2 | 2 |
CCN1C[C@@H](COC(=O)[C@H]2CCC(C)(C)O2)OC1=O | 848,747,990 | DHSPTLWXHYBVHY-VHSXEESVSA-N | 271.313 | 1.328 | 0 | 10 | CDAE | null | CCN1C[C@@H](COC(=O)[C@H]2CCC(C)(C)O2)OC1=O | true | CCC1CC(CCC(C)C2CCC(C)(C)C2)CC1C | O=C1NCC(COC(=O)C2CCCO2)O1 | 271.313 | 66.661 | 1.3279 | 5 | 0 |
Cn1cc(C[C@@](C)(NC[C@@H]2CC2(C)C)C(=O)O)cn1 | 2,348,328,198 | ZQIDPFAEOPSCST-SMDDNHRTSA-N | 265.357 | 1.442 | 0 | 10 | CDAE | null | Cn1cc(C[C@@](C)(NC[C@@H]2CC2(C)C)C(=O)O)cn1 | true | CC1CCC(CC(C)(CCC2CC2(C)C)C(C)C)C1 | c1n[nH]cc1CCNCC1CC1 | 265.357 | 72.8435 | 1.4416 | 4 | 2 |
CCOC(=O)[C@@H]1NCC[C@@H]1N[C@@H]1CC[C@H]2[C@@H](C1)C2(F)F | 1,773,110,387 | CNDNZFILKVMYFL-CSYMLDBXSA-N | 288.338 | 1.303 | 0 | 10 | CDAE | null | CCOC(=O)[C@@H]1NCC[C@@H]1N[C@@H]1CC[C@H]2[C@@H](C1)C2(F)F | true | CCCC(C)C1CCCC1CC1CCC2C(C1)C2(C)C | C1CC(NC2CCC3CC3C2)CN1 | 288.338 | 69.5304 | 1.3034 | 4 | 2 |
CCC[C@H](N)C(=O)NCC[C@@H]1CC[C@@H](C(F)(F)F)O1 | 1,967,272,263 | VSGKSRQEWIECIH-GUBZILKMSA-N | 282.306 | 1.73 | 0 | 10 | CDAE | null | CCC[C@H](N)C(=O)NCC[C@@H]1CC[C@@H](C(F)(F)F)O1 | true | CCCC(C)C(C)CCCC1CCC(C(C)(C)C)C1 | C1CCOC1 | 282.306 | 64.4601 | 1.73 | 3 | 2 |
CCn1nncc1CNC[C@H](CC(C)(C)C)OC | 2,259,069,943 | AOPPPHVUCBBHCR-LBPRGKRZSA-N | 254.378 | 1.839 | 0 | 10 | CDAE | null | CCn1nncc1CNC[C@H](CC(C)(C)C)OC | true | CCC(CCCC1CCCC1CC)CC(C)(C)C | c1c[nH]nn1 | 254.378 | 72.2717 | 1.8388 | 5 | 1 |
N[C@@H]1CCN(C(=O)Cc2ccccc2F)CC12CC2 | 2,093,181,534 | WSYILVQIWLRFBM-CYBMUJFWSA-N | 262.328 | 1.708 | 0 | 10 | CDAE | null | N[C@@H]1CCN(C(=O)Cc2ccccc2F)CC12CC2 | true | CC1CCCCC1CC(C)C1CCC(C)C2(CC2)C1 | O=C(Cc1ccccc1)N1CCCC2(CC2)C1 | 262.328 | 70.9434 | 1.708 | 2 | 1 |
CN(Cc1ccnc(C(F)(F)F)c1)C[C@H]1C[C@@H]1N | 2,064,420,280 | FBGILZKEGAWTRY-ZJUUUORDSA-N | 259.275 | 1.879 | 0 | 10 | CDAE | null | CN(Cc1ccnc(C(F)(F)F)c1)C[C@H]1C[C@@H]1N | true | CC(CC1CCCC(C(C)(C)C)C1)CC1CC1C | c1cc(CNCC2CC2)ccn1 | 259.275 | 61.6554 | 1.8794 | 3 | 1 |
CO[C@@H]1CC[C@H]1CC(=O)[C@@H]1NCCSC1(C)C | 2,215,114,601 | FTTCVPWZSIGPSN-WCQGTBRESA-N | 257.399 | 1.854 | 0 | 10 | CDAE | null | CO[C@@H]1CC[C@H]1CC(=O)[C@@H]1NCCSC1(C)C | true | CCC1CCC1CC(C)C1CCCCC1(C)C | O=C(CC1CCC1)C1CSCCN1 | 257.399 | 71.4727 | 1.8542 | 4 | 1 |
Cc1nccnc1[C@H](C)N1CC(C[C@@H](F)C(=O)O)C1 | 2,121,934,760 | ILWZQUHRUJNEHN-GXSJLCMTSA-N | 267.304 | 1.591 | 0 | 10 | CDAE | null | Cc1nccnc1[C@H](C)N1CC(C[C@@H](F)C(=O)O)C1 | true | CC(C)C(C)CC1CC(C(C)C2CCCCC2C)C1 | c1cnc(CN2CCC2)cn1 | 267.304 | 67.3958 | 1.59062 | 4 | 1 |
CC(C)CNCc1ncccc1N1C[C@@H]2C[C@H](C1)O2 | 1,899,694,343 | VFFRWABSJLZIND-BETUJISGSA-N | 261.369 | 1.805 | 0 | 10 | CDAE | null | CC(C)CNCc1ncccc1N1C[C@H]2C[C@@H](C1)O2 | false | CC(C)CCCC1CCCCC1C1CC2CC(C2)C1 | c1cncc(N2CC3CC(C2)O3)c1 | 261.369 | 76.2727 | 1.8047 | 4 | 1 |
CC(C)(C)OCCCN[C@@]1(C(=O)O)CCNC12CC2 | 2,348,740,150 | GIQDGRYUNBNCPA-CQSZACIVSA-N | 270.373 | 1.131 | 0 | 10 | CDAE | null | CC(C)(C)OCCCN[C@@]1(C(=O)O)CCNC12CC2 | true | CC(C)C1(CCCCCC(C)(C)C)CCCC12CC2 | C1CNC2(C1)CC2 | 270.373 | 73.2762 | 1.1305 | 4 | 3 |
CC(C)c1nnsc1CO[C@H]1CCOC[C@H]1N | 2,299,447,230 | JMJSKQJPJXVLQR-BDAKNGLRSA-N | 257.359 | 1.294 | 0 | 10 | CDAE | null | CC(C)c1nnsc1CO[C@H]1CCOC[C@H]1N | true | CC(C)C1CCCC1CCC1CCCCC1C | c1nnsc1COC1CCOCC1 | 257.359 | 65.9864 | 1.2943 | 6 | 1 |
CCc1ncc(N)c(O[C@@]2(CN)CCC[C@H]2C)n1 | 2,258,654,859 | ZQFYKEGWOOFHES-NOZJJQNGSA-N | 250.346 | 1.518 | 0 | 10 | CDAE | null | CCc1ncc(N)c(O[C@@]2(CN)CCC[C@H]2C)n1 | true | CCC1CCC(C)C(CC2(CC)CCCC2C)C1 | c1cc(OC2CCCC2)ncn1 | 250.346 | 71.2508 | 1.5175 | 5 | 2 |
Cc1ncccc1CCNC(=O)c1csc(NN)n1 | 2,088,494,666 | SNQIBMOTADTTQE-UHFFFAOYSA-N | 277.353 | 1.105 | 0 | 10 | CDAE | null | Cc1ncccc1CCNC(=O)c1csc(NN)n1 | true | CCC1CCC(C(C)CCCC2CCCCC2C)C1 | O=C(NCCc1cccnc1)c1cscn1 | 277.353 | 74.9353 | 1.10462 | 6 | 3 |
CC(F)(F)C(C)(C)CNC[C@@]1(N)C[C@@H](O)C1(C)C | 2,073,251,082 | SRQDHTPJNNVRGG-RNCFNFMXSA-N | 264.36 | 1.746 | 0 | 10 | CDAE | null | CC(F)(F)C(C)(C)CNC[C@@]1(N)C[C@@H](O)C1(C)C | true | CC1CC(C)(CCCC(C)(C)C(C)(C)C)C1(C)C | C1CCC1 | 264.36 | 68.5949 | 1.7457 | 3 | 3 |
NC(=O)c1ccc(/C=C\C(=O)Nc2nc3ccccc3[nH]2)o1 | 1,529,692,760 | CFKIYFAOLXOWTJ-VURMDHGXSA-N | 296.286 | 1.907 | 0 | 10 | CDAE | null | NC(=O)c1ccc(/C=C\C(=O)Nc2nc3ccccc3[nH]2)o1 | true | CC(CC1CC2CCCCC2C1)CCC1CCC(C(C)C)C1 | O=C(C=Cc1ccco1)Nc1nc2ccccc2[nH]1 | 296.286 | 80.9833 | 1.9067 | 4 | 3 |
CCN[C@H](c1ncc(OC)cn1)[C@]1(O)[C@@H](C)C[C@H]1C | 2,338,597,175 | ONMJBLKWHKBYNQ-IQOUGMIPSA-N | 265.357 | 1.543 | 0 | 10 | CDAE | null | CCN[C@H](c1ncc(OC)cn1)[C@@]1(O)[C@H](C)C[C@@H]1C | false | CCCC(C1CCC(CC)CC1)C1(C)C(C)CC1C | c1cnc(CC2CCC2)nc1 | 265.357 | 72.8965 | 1.5428 | 5 | 2 |
CC(C)n1nccc1C(=O)N1CCC[C@@H]1[C@H]1CCNC1 | 2,150,681,129 | SZHAJEVOERSIHV-QWHCGFSZSA-N | 276.384 | 1.678 | 0 | 10 | CDAE | null | CC(C)n1nccc1C(=O)N1CCC[C@@H]1[C@H]1CCNC1 | true | CC(C)C1CCCC1C(C)C1CCCC1C1CCCC1 | O=C(c1ccn[nH]1)N1CCCC1C1CCNC1 | 276.384 | 77.6472 | 1.6781 | 4 | 1 |
C[C@H](Nc1cc2c(cc1N)CC(=O)N2)[C@H]1CCCN1 | 2,271,374,646 | HPXNLVULZUZRQF-GZMMTYOYSA-N | 260.341 | 1.316 | 0 | 10 | CDAE | null | C[C@H](Nc1cc2c(cc1N)CC(=O)N2)[C@H]1CCCN1 | true | CC1CC2CC(C)C(CC(C)C3CCCC3)CC2C1 | O=C1Cc2ccc(NCC3CCCN3)cc2N1 | 260.341 | 77.2975 | 1.3158 | 4 | 4 |
Cc1cccc(C(=O)N[C@@H]2CC[C@]23C[C@H]3C(=O)O)c1N | 2,172,499,896 | FFQIXFXRHVIYHN-FIXISWKDSA-N | 274.32 | 1.56 | 0 | 10 | CDAE | null | Cc1cccc(C(=O)N[C@@H]2CC[C@]23C[C@H]3C(=O)O)c1N | true | CC(C)C1CC12CCC2CC(C)C1CCCC(C)C1C | O=C(NC1CCC12CC2)c1ccccc1 | 274.32 | 74.2554 | 1.56032 | 3 | 3 |
N[C@H](c1ncc(OC(F)F)cn1)[C@@H]1CCCOC1 | 2,314,685,830 | RXSACTUXNBULPC-APPZFPTMSA-N | 259.256 | 1.504 | 0 | 10 | CDAE | null | N[C@H](c1ncc(OC(F)F)cn1)[C@@H]1CCCOC1 | true | CC(C)CC1CCC(C(C)C2CCCCC2)CC1 | c1cnc(CC2CCCOC2)nc1 | 259.256 | 59.1354 | 1.5044 | 5 | 1 |
C[C@H](CCO)Sc1nc2ccccn2c1CN | 91,268,240 | QYYMYTLQEXLHBH-SECBINFHSA-N | 251.355 | 1.656 | 0 | 10 | CDAE | null | C[C@H](CCO)Sc1nc2ccccn2c1CN | true | CCCC(C)CC1CC2CCCCC2C1CC | c1ccn2ccnc2c1 | 251.355 | 70.1052 | 1.656 | 5 | 2 |
CCc1nsc(CN(C)C(=O)C[C@@H]2CC[C@H](N)C2)n1 | 2,273,146,048 | PXKIOEPVGXNWIO-ZJUUUORDSA-N | 282.413 | 1.576 | 0 | 10 | CDAE | null | CCc1nsc(CN(C)C(=O)C[C@@H]2CC[C@H](N)C2)n1 | true | CCC1CCC(CC(C)C(C)CC2CCC(C)C2)C1 | O=C(CC1CCCC1)NCc1ncns1 | 282.413 | 75.6944 | 1.5764 | 5 | 1 |
CN(C(=O)[C@@H]1[C@@H](CN)C1(F)F)c1ccc(C(=O)O)cc1 | 715,169,256 | ZFYWVTHHHXOOHM-ZJUUUORDSA-N | 284.262 | 1.188 | 0 | 10 | CDAE | null | CN(C(=O)[C@@H]1[C@@H](CN)C1(F)F)c1ccc(C(=O)O)cc1 | true | CCC1C(C(C)C(C)C2CCC(C(C)C)CC2)C1(C)C | O=C(Nc1ccccc1)C1CC1 | 284.262 | 67.7927 | 1.1876 | 3 | 2 |
CCc1ccnc(C(=O)[C@]2(O)CCOC[C@@H]2F)c1 | 2,257,685,596 | COUSVYHLSRAGND-AAEUAGOBSA-N | 253.273 | 1.316 | 0 | 10 | CDAE | null | CCc1ccnc(C(=O)[C@]2(O)CCOC[C@@H]2F)c1 | true | CCC1CCCC(C(C)C2(C)CCCCC2C)C1 | O=C(c1ccccn1)C1CCOCC1 | 253.273 | 63.2273 | 1.3162 | 4 | 1 |
CCc1nc(C)cn1[C@@H]1C[C@]2(CCO2)CC[C@H]1O | 2,220,183,934 | PMZRWPINPJLMBH-YRGRVCCFSA-N | 250.342 | 1.999 | 0 | 10 | CDAE | null | CCc1nc(C)cn1[C@@H]1C[C@]2(CCO2)CC[C@H]1O | true | CCC1CC(C)CC1C1CC2(CCC2)CCC1C | c1cn(C2CCCC3(CCO3)C2)cn1 | 250.342 | 68.5368 | 1.99892 | 4 | 1 |
N[C@@]1(C(=O)NCCc2ccncc2)CCCC12CC2 | 2,226,937,616 | WLGOQBHCACEKIG-OAHLLOKOSA-N | 259.353 | 1.402 | 0 | 10 | CDAE | null | N[C@@]1(C(=O)NCCc2ccncc2)CCCC12CC2 | true | CC(CCCC1CCCCC1)C1(C)CCCC12CC2 | O=C(NCCc1ccncc1)C1CCCC12CC2 | 259.353 | 73.3871 | 1.4019 | 3 | 2 |
N[C@H]1CCC[C@H]1C(=O)NCC(F)(F)Oc1ccccc1 | 2,187,338,268 | SODOXSKVMCPVLY-NEPJUHHUSA-N | 284.306 | 1.902 | 0 | 10 | CDAE | null | N[C@H]1CCC[C@H]1C(=O)NCC(F)(F)Oc1ccccc1 | true | CC1CCCC1C(C)CCC(C)(C)CC1CCCCC1 | O=C(NCCOc1ccccc1)C1CCCC1 | 284.306 | 70.3431 | 1.9018 | 3 | 2 |
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