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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
COc1ncccc1-c1noc([C@@H]2CCNC23CC3)n1 | 1,967,997,074 | XMNJXKIMWGZNRM-JTQLQIEISA-N | 272.308 | 1.75 | 0 | 10 | CDAE | null | COc1ncccc1-c1noc([C@@H]2CCNC23CC3)n1 | true | CCC1CCCCC1C1CCC(C2CCCC23CC3)C1 | c1cncc(-c2noc(C3CCNC34CC4)n2)c1 | 272.308 | 71.4067 | 1.7497 | 6 | 1 |
C[C@@H](Cc1ccccc1F)NC(=O)c1ccc(O)nn1 | 48,919,391 | DBBQVXGNGLQYRB-VIFPVBQESA-N | 275.283 | 1.682 | 0 | 10 | CDAE | null | C[C@@H](Cc1ccccc1F)NC(=O)c1ccc(O)nn1 | true | CC1CCC(C(C)CC(C)CC2CCCCC2C)CC1 | O=C(NCCc1ccccc1)c1cccnn1 | 275.283 | 70.729 | 1.6823 | 4 | 2 |
Cc1cnc(N2C[C@H](N)C[C@@]23CCCOC3)c(F)c1 | 2,100,091,733 | LJPCJYHTPYSMES-BXUZGUMPSA-N | 265.332 | 1.616 | 0 | 10 | CDAE | null | Cc1cnc(N2C[C@H](N)C[C@@]23CCCOC3)c(F)c1 | true | CC1CCC(C2CC(C)CC23CCCCC3)C(C)C1 | c1ccc(N2CCCC23CCCOC3)nc1 | 265.332 | 71.6544 | 1.61572 | 4 | 1 |
CCOC(=O)c1ccccc1N[C@H]1CCCNC(=O)C1 | 2,160,168,810 | ODCRHLNYZIMTEC-NSHDSACASA-N | 276.336 | 1.944 | 0 | 10 | CDAE | null | CCOC(=O)c1ccccc1N[C@H]1CCCNC(=O)C1 | true | CCCC(C)C1CCCCC1CC1CCCCC(C)C1 | O=C1CC(Nc2ccccc2)CCCN1 | 276.336 | 76.6699 | 1.9439 | 4 | 2 |
CCc1nc(N(C)[C@H]2CCN(C)C2)sc1CO | 383,561,847 | FCBLOPVRGNBIDO-VIFPVBQESA-N | 255.387 | 1.338 | 0 | 10 | CDAE | null | CCc1nc(N(C)[C@H]2CCN(C)C2)sc1CO | true | CCC1CC(C(C)C2CCC(C)C2)CC1CC | c1csc(NC2CCNC2)n1 | 255.387 | 71.7198 | 1.3381 | 5 | 1 |
CS[C@@H]1CC[C@H](N(C)Cc2cc(CO)on2)C1 | 2,010,884,106 | NWXSNUUVJNZTTQ-CMPLNLGQSA-N | 256.371 | 1.883 | 0 | 10 | CDAE | null | CS[C@@H]1CC[C@H](N(C)Cc2cc(CO)on2)C1 | true | CCC1CCC(CC(C)C2CCC(CC)C2)C1 | c1cc(CNC2CCCC2)no1 | 256.371 | 68.8348 | 1.8828 | 5 | 1 |
C[C@H]1[C@H](N(C)C)CCN1C(=O)[C@]12CC[C@H](C[C@@H]1N)C2 | 2,329,362,668 | ZIORUZUKBSZZDK-PFFFPCNUSA-N | 265.401 | 1.055 | 0 | 10 | CDAE | null | C[C@H]1[C@H](N(C)C)CCN1C(=O)[C@]12CC[C@H](C[C@@H]1N)C2 | true | CC(C)C1CCC(C(C)C23CCC(CC2C)C3)C1C | O=C(N1CCCC1)C12CCC(CC1)C2 | 265.401 | 75.6334 | 1.0549 | 3 | 1 |
CO[C@H](C)[C@H](NC(=O)[C@@H]1CC[C@@H]1C(F)(F)F)C(=O)O | 2,224,317,063 | KJDPHAKYMQJAJF-NGJRWZKOSA-N | 283.246 | 1.179 | 0 | 10 | CDAE | null | CO[C@H](C)[C@H](NC(=O)[C@@H]1CC[C@@H]1C(F)(F)F)C(=O)O | true | CCC(C)C(CC(C)C1CCC1C(C)(C)C)C(C)C | C1CCC1 | 283.246 | 58.3065 | 1.1792 | 3 | 2 |
CCC1(C)CC(N)(C[C@@H]2CCCN(S(C)(=O)=O)C2)C1 | 2,097,737,040 | HZZWDLSDFIVNEV-HSBZDZAISA-N | 288.457 | 1.956 | 0 | 10 | CDAE | null | CCC1(C)CC(N)(C[C@@H]2CCCN(S(C)(=O)=O)C2)C1 | true | CCC1(C)CC(C)(CC2CCCC(C(C)(C)C)C2)C1 | C1CC(CC2CCCNC2)C1 | 288.457 | 78.3082 | 1.9557 | 3 | 1 |
O=C(NCc1nc(C2CC2)n[nH]1)N1CC[C@@]2(C1)CC2(F)F | 651,128,861 | MPIUMXHAOCQGKC-LBPRGKRZSA-N | 297.309 | 1.623 | 0 | 10 | CDAE | null | O=C(NCc1nc(C2CC2)n[nH]1)N1CC[C@@]2(C1)CC2(F)F | true | CC(CCC1CCC(C2CC2)C1)C1CCC2(C1)CC2(C)C | O=C(NCc1nc(C2CC2)n[nH]1)N1CCC2(CC2)C1 | 297.309 | 68.7804 | 1.6228 | 3 | 2 |
COC[C@H]1CCC(=O)[C@@H](CN(C)CC2CSC2)C1 | 1,918,837,268 | WNNBTQHLSFLGOL-WCQYABFASA-N | 271.426 | 1.913 | 0 | 10 | CDAE | null | COC[C@H]1CCC(=O)[C@@H](CN(C)CC2CSC2)C1 | true | CCCC1CCC(C)C(CC(C)CC2CCC2)C1 | O=C1CCCCC1CNCC1CSC1 | 271.426 | 76.026 | 1.913 | 4 | 0 |
CC(C)C[C@@H]1C[C@H]1CNC(=O)[C@@]1(C)COCCN1 | 2,081,271,192 | DLEUJGOGDPNGSM-MBNYWOFBSA-N | 254.374 | 1.163 | 0 | 10 | CDAE | null | CC(C)C[C@@H]1C[C@H]1CNC(=O)[C@@]1(C)COCCN1 | true | CC(C)CC1CC1CCC(C)C1(C)CCCCC1 | O=C(NCC1CC1)C1COCCN1 | 254.374 | 71.2884 | 1.1633 | 3 | 2 |
CN=c1nc(N2CC[C@@H]3[C@H](OC)C(C)(C)[C@H]32)c(Cl)c[nH]1 | 2,178,294,912 | BNRGEFPWAOLZMM-LSJOCFKGSA-N | 296.802 | 1.843 | 0 | 10 | CDAE | null | CN=c1nc(N2CC[C@H]3[C@H]2C(C)(C)[C@H]3OC)c(Cl)c[nH]1 | false | CCC1CCC(C)C(C2CCC3C(CC)C(C)(C)C23)C1 | N=c1nc(N2CCC3CCC32)cc[nH]1 | 296.802 | 78.9037 | 1.8433 | 4 | 1 |
C[C@H]1C[C@H](O[C@]2(C(=O)O)CN[C@@H]2C(C)(C)C)C[C@@H](C)O1 | 2,196,892,635 | YRPLPGAEOHKJDQ-NVGYGPBWSA-N | 285.384 | 1.8 | 0 | 10 | CDAE | null | C[C@@H]1C[C@@H](O[C@]2(C(=O)O)CN[C@@H]2C(C)(C)C)C[C@H](C)O1 | false | CC1CC(C)CC(CC2(C(C)C)CCC2C(C)(C)C)C1 | C1CC(OC2CNC2)CCO1 | 285.384 | 75.7285 | 1.8003 | 4 | 2 |
CC(C)[C@@H](CNC[C@@]1(C2CC2)CCCO1)C(=N)NO | 1,922,601,971 | WJOGGRXXCQTUCJ-TZMCWYRMSA-N | 269.389 | 1.763 | 0 | 10 | CDAE | null | CC(C)[C@@H](CNC[C@@]1(C2CC2)CCCO1)C(=N)NO | true | CCC(C)C(CCCC1(C2CC2)CCCC1)C(C)C | C1COC(C2CC2)C1 | 269.389 | 74.4876 | 1.76347 | 4 | 4 |
CO[C@H]1C[C@@H](CSCc2nc(N)nc(N(C)C)n2)C1 | 871,695,863 | ITQMRERYWKKDEB-DTORHVGOSA-N | 283.401 | 1.178 | 0 | 10 | CDAE | null | CO[C@H]1C[C@@H](CSCc2nc(N)nc(N(C)C)n2)C1 | true | CCC1CC(CCCC2CC(C)CC(C(C)C)C2)C1 | c1ncnc(CSCC2CCC2)n1 | 283.401 | 78.2494 | 1.178 | 7 | 1 |
CNc1cc(OCCn2cccn2)nc(C(F)(F)F)n1 | 2,184,439,974 | RMTVDNJKVSFATI-UHFFFAOYSA-N | 287.245 | 1.813 | 0 | 10 | CDAE | null | CNc1cc(OCCn2cccn2)nc(C(F)(F)F)n1 | true | CCC1CC(CCCC2CCCC2)CC(C(C)(C)C)C1 | c1cnn(CCOc2ccncn2)c1 | 287.245 | 64.3027 | 1.8126 | 6 | 1 |
CSCCCCCCN=c1[nH]cnc(N)c1F | 2,023,653,854 | QMJFCEUMSPAGLJ-UHFFFAOYSA-N | 258.366 | 1.955 | 0 | 10 | CDAE | null | CSCCCCCCN=c1[nH]cnc(N)c1F | true | CCCCCCCCCC1CCCC(C)C1C | N=c1ccnc[nH]1 | 258.366 | 70.2381 | 1.9551 | 4 | 2 |
CN([C@@]1(C)CC1(C)C)[C@]1(C(=O)O)C[C@@H]2CNC[C@@H]2C1 | 2,350,789,988 | WBTDTSHIHRIHCV-JLUCKKNBSA-N | 266.385 | 1.56 | 0 | 10 | CDAE | null | CN([C@@]1(C(=O)O)C[C@H]2CNC[C@H]2C1)[C@@]1(C)CC1(C)C | false | CC(C)C1(C(C)C2(C)CC2(C)C)CC2CCCC2C1 | C1CC1NC1CC2CNCC2C1 | 266.385 | 74.0165 | 1.5596 | 3 | 2 |
NCCCCCCC(=O)N1CC[C@@H]2CC[C@@H](O)[C@H]1C2 | 2,330,952,619 | DHGGZDVNGXLHDQ-BFHYXJOUSA-N | 268.401 | 1.658 | 0 | 10 | CDAE | null | NCCCCCCC(=O)N1CC[C@@H]2CC[C@@H](O)[C@H]1C2 | true | CCCCCCCC(C)C1CCC2CCC(C)C1C2 | C1CC2CCNC(C1)C2 | 268.401 | 75.6052 | 1.6575 | 3 | 2 |
C[C@H](CN)[C@@H](F)C(=O)NC1CC(OCc2ccccc2)C1 | 1,955,761,940 | DBPDMEJUVXRCJG-GALLPEHLSA-N | 294.37 | 1.783 | 0 | 10 | CDAE | null | C[C@H](CN)[C@@H](F)C(=O)NC1CC(OCc2ccccc2)C1 | true | CCC(C)C(C)C(C)CC1CC(CCC2CCCCC2)C1 | c1ccc(COC2CCC2)cc1 | 294.37 | 79.2981 | 1.7833 | 3 | 2 |
Cc1cc(N)c(C)c(S(=O)(=O)N2C[C@H]3C[C@H]2[C@H]2C[C@@H]32)c1 | 2,159,514,671 | LQXOIESNHDZVNO-UHXUPSOCSA-N | 292.404 | 1.915 | 0 | 10 | CDAE | null | Cc1cc(N)c(C)c(S(=O)(=O)N2C[C@H]3C[C@H]2[C@H]2C[C@@H]32)c1 | true | CC1CC(C)C(C)C(C(C)(C)C2CC3CC2C2CC32)C1 | O=S(=O)(c1ccccc1)N1CC2CC1C1CC21 | 292.404 | 77.7122 | 1.91454 | 3 | 1 |
CCN(CC)C1[C@H]2CN(Cc3cc(CN)oc3C)C[C@H]12 | 384,339,849 | CEVCMASVWVTYAY-GJZGRUSLSA-N | 277.412 | 1.819 | 0 | 10 | CDAE | null | CCN(CC)C1[C@H]2CN(Cc3cc(CN)oc3C)C[C@H]12 | true | CCC1CC(C)C(CC2CC3C(C2)C3C(CC)CC)C1 | c1cc(CN2CC3CC3C2)co1 | 277.412 | 80.3024 | 1.81872 | 4 | 1 |
CCCNCc1c(OC)nn(CCOC(C)C)c1OC | 2,149,904,195 | SCVHRKFPRMVARE-UHFFFAOYSA-N | 285.388 | 1.825 | 0 | 10 | CDAE | null | CCCNCc1c(OC)nn(CCOC(C)C)c1OC | true | CCCCCC1C(CC)CC(CCCC(C)C)C1CC | c1cn[nH]c1 | 285.388 | 78.4167 | 1.8249 | 6 | 1 |
Cc1nn(C)cc1CN(C)[C@@]1(CN)C[C@@H]2CC[C@@H]2C1 | 2,089,545,922 | QRYNJGQFDOGUIU-AGGWBTHJSA-N | 262.401 | 1.678 | 0 | 10 | CDAE | null | Cc1nn(C)cc1CN(C)[C@]1(CN)C[C@H]2CC[C@H]2C1 | false | CCC1(C(C)CC2CC(C)CC2C)CC2CCC2C1 | c1n[nH]cc1CNC1CC2CCC2C1 | 262.401 | 76.6454 | 1.67782 | 4 | 1 |
Cc1cc(F)c(N)cc1C(=O)N1CCN[C@H]2CC[C@@H]21 | 1,876,421,115 | ABORCRHLEFBPSS-STQMWFEESA-N | 263.316 | 1.293 | 0 | 10 | CDAE | null | Cc1cc(F)c(N)cc1C(=O)N1CCN[C@H]2CC[C@@H]21 | true | CC1CC(C)C(C(C)C2CCCC3CCC32)CC1C | O=C(c1ccccc1)N1CCNC2CCC21 | 263.316 | 71.3986 | 1.29272 | 3 | 2 |
Cc1nc(CNC[C@H]2[C@H]3C[C@@H]4[C@H]2[C@@H]4C3)ccc1CO | 2,143,280,311 | WBOACKHVXOYBSE-SLZITWOASA-N | 258.365 | 1.874 | 0 | 10 | CDAE | null | Cc1nc(CNC[C@H]2[C@@H]3C[C@@H]4[C@H](C3)[C@@H]42)ccc1CO | false | CCC1CCC(CCCC2C3CC4C(C3)C24)CC1C | c1ccc(CNCC2C3CC4C(C3)C24)nc1 | 258.365 | 73.2875 | 1.87392 | 3 | 2 |
O=S1(=O)CC[C@H](SCCc2ccccn2)C1 | 1,852,651,678 | SFYIJEODHPXJLH-NSHDSACASA-N | 257.38 | 1.544 | 0 | 10 | CDAE | null | O=S1(=O)CC[C@H](SCCc2ccccn2)C1 | true | CC1(C)CCC(CCCC2CCCCC2)C1 | O=S1(=O)CCC(SCCc2ccccn2)C1 | 257.38 | 67.4578 | 1.5444 | 4 | 0 |
COC1(C(=O)N[C@H]2CCC[C@@H](CCN)C2)CCC1 | 2,048,871,040 | UDJZQIWHFCLYKN-RYUDHWBXSA-N | 254.374 | 1.579 | 0 | 10 | CDAE | null | COC1(C(=O)N[C@H]2CCC[C@@H](CCN)C2)CCC1 | true | CCCC1CCCC(CC(C)C2(CC)CCC2)C1 | O=C(NC1CCCCC1)C1CCC1 | 254.374 | 71.1511 | 1.5793 | 3 | 2 |
O=C(OCCOC(F)(F)F)[C@H]1[C@H]2OCCC[C@@H]21 | 870,492,238 | YKWXHJMYNOHCNQ-PRJMDXOYSA-N | 254.204 | 1.491 | 0 | 10 | CDAE | null | O=C(OCCOC(F)(F)F)[C@@H]1[C@H]2CCCO[C@@H]21 | false | CC(CCCCC(C)(C)C)C1C2CCCCC21 | C1COC2CC2C1 | 254.204 | 48.92 | 1.491 | 4 | 0 |
CN=c1ccc(CC(=O)N[C@H]2CCC23CCC3)c[nH]1 | 2,138,643,515 | UXWHQLPYBQDVRF-LBPRGKRZSA-N | 259.353 | 1.537 | 0 | 10 | CDAE | null | CN=c1ccc(CC(=O)N[C@H]2CCC23CCC3)c[nH]1 | true | CCC1CCC(CC(C)CC2CCC23CCC3)CC1 | N=c1ccc(CC(=O)NC2CCC23CCC3)c[nH]1 | 259.353 | 73.4324 | 1.5366 | 2 | 2 |
C=CC(=O)N(CC)CC(=O)N[C@@H]1CC2CCC1CC2 | 901,120,760 | AEQOAMQJSKANQQ-WXRRBKDZSA-N | 264.369 | 1.716 | 0 | 10 | CDAE | null | C=CC(=O)N(CC)CC(=O)N[C@@H]1CC2CCC1CC2 | true | CCC(C)C(CC)CC(C)CC1CC2CCC1CC2 | C1CC2CCC1CC2 | 264.369 | 74.4467 | 1.7158 | 2 | 1 |
CC(C)N1C[C@H](O)[C@@H](NC[C@H]2CCC3(CCC3)O2)C1 | 2,100,573,363 | UNFPMUJKZXPVPJ-RDBSUJKOSA-N | 268.401 | 1.131 | 0 | 10 | CDAE | null | CC(C)N1C[C@H](NC[C@H]2CCC3(CCC3)O2)[C@@H](O)C1 | false | CC(C)C1CC(C)C(CCC2CCC3(CCC3)C2)C1 | C1CC2(C1)CCC(CNC1CCNC1)O2 | 268.401 | 75.1955 | 1.1312 | 4 | 2 |
CC1(C)OCCC[C@@]1(O)C(=O)c1nccn2nccc12 | 2,168,375,305 | ZUFAVRNOYOXQOI-CQSZACIVSA-N | 275.308 | 1.232 | 0 | 10 | CDAE | null | CC1(C)OCCC[C@@]1(O)C(=O)c1nccn2nccc12 | true | CC(C1CCCC2CCCC21)C1(C)CCCCC1(C)C | O=C(c1nccn2nccc12)C1CCCOC1 | 275.308 | 71.5323 | 1.2321 | 6 | 1 |
CN[C@@](CC1CC1)(CN(CCOC)C1CCC1)C(=O)O | 2,207,948,778 | BZMHEZYQSRWXBC-HNNXBMFYSA-N | 284.4 | 1.33 | 0 | 10 | CDAE | null | CN[C@@](CC1CC1)(CN(CCOC)C1CCC1)C(=O)O | true | CCCCC(CC(CC)(CC1CC1)C(C)C)C1CCC1 | C(CNC1CCC1)CC1CC1 | 284.4 | 77.8555 | 1.3302 | 4 | 2 |
O=c1ccc([C@@H]2NCCc3ccc([N+](=O)[O-])cc32)c[nH]1 | 83,659,000 | PXNOGINGLDIARM-AWEZNQCLSA-N | 271.276 | 1.518 | 0 | 10 | CDAE | null | O=c1ccc([C@@H]2NCCc3ccc([N+](=O)[O-])cc32)c[nH]1 | true | CC1CCC(C2CCCC3CCC(C(C)C)CC32)CC1 | O=c1ccc(C2NCCc3ccccc32)c[nH]1 | 271.276 | 73.7088 | 1.5182 | 4 | 2 |
CNCCC[C@@](C)(O)C(=O)c1cccc(OC)c1F | 2,111,824,004 | BTKSJBNLFHGJAX-CQSZACIVSA-N | 269.316 | 1.768 | 0 | 10 | CDAE | null | CNCCC[C@@](C)(O)C(=O)c1cccc(OC)c1F | true | CCCCCC(C)(C)C(C)C1CCCC(CC)C1C | c1ccccc1 | 269.316 | 71.067 | 1.7676 | 4 | 2 |
Cc1nsc(NC(=O)c2ccc(O)cc2F)n1 | 226,270,310 | XBBGEDNJTRTZFA-UHFFFAOYSA-N | 253.258 | 1.944 | 0 | 10 | CDAE | null | Cc1nsc(NC(=O)c2ccc(O)cc2F)n1 | true | CC1CCC(CC(C)C2CCC(C)CC2C)C1 | O=C(Nc1ncns1)c1ccccc1 | 253.258 | 60.664 | 1.94352 | 5 | 2 |
CCn1cc([C@@H]2CN(C(=O)[C@@H](C)C3CC3)CCO2)cn1 | 191,763,872 | BMTRXVXLZMCASQ-FZMZJTMJSA-N | 277.368 | 1.849 | 0 | 10 | CDAE | null | CCn1cc([C@@H]2CN(C(=O)[C@@H](C)C3CC3)CCO2)cn1 | true | CCC1CCC(C2CCCC(C(C)C(C)C3CC3)C2)C1 | O=C(CC1CC1)N1CCOC(c2cn[nH]c2)C1 | 277.368 | 75.062 | 1.849 | 4 | 0 |
CC[C@](C)(CCO)NC(=O)NCc1ccccc1CNC | 652,287,733 | FQBWVKJEGPMHQK-MRXNPFEDSA-N | 293.411 | 1.756 | 0 | 10 | CDAE | null | CC[C@](C)(CCO)NC(=O)NCc1ccccc1CNC | true | CCCC1CCCCC1CCC(C)CC(C)(CC)CCC | c1ccccc1 | 293.411 | 84.9759 | 1.7563 | 3 | 4 |
CCN(C(=O)N[C@]12CCCC[C@@H]1OCC2)[C@H](C)C(=O)O | 2,149,143,045 | INMFRXFTJUCNAE-SUNKGSAMSA-N | 284.356 | 1.593 | 0 | 10 | CDAE | null | CCN(C(=O)N[C@]12CCCC[C@@H]1OCC2)[C@H](C)C(=O)O | true | CCC(C(C)CC12CCCCC1CCC2)C(C)C(C)C | C1CCC2OCCC2C1 | 284.356 | 73.5655 | 1.5927 | 3 | 2 |
CCN[C@@H](C)[C@@H](C)NC(=O)C12CC(C)(C1)OC2(C)C | 2,121,888,216 | PMPDBYAOXLQPQZ-VWXOLTIFSA-N | 268.401 | 1.837 | 0 | 10 | CDAE | null | CCN[C@@H](C)[C@@H](C)NC(=O)C12CC(C)(C1)OC2(C)C | true | CCCC(C)C(C)CC(C)C12CC(C)(CC1(C)C)C2 | C1OC2CC1C2 | 268.401 | 75.9794 | 1.8368 | 3 | 2 |
Cc1cc(C)c(C(=O)[C@@H](O)[C@@H]2COCCO2)s1 | 2,213,605,017 | QEABQHORMWLMHO-UWVGGRQHSA-N | 256.323 | 1.324 | 0 | 10 | CDAE | null | Cc1cc(C)c(C(=O)[C@@H](O)[C@@H]2COCCO2)s1 | true | CC1CC(C)C(C(C)C(C)C2CCCCC2)C1 | O=C(CC1COCCO1)c1cccs1 | 256.323 | 64.6893 | 1.32394 | 5 | 1 |
CCCN[C@](C)(CCCN1C[C@@H]2C[C@H]1[C@@H]1C[C@@H]21)C(=O)O | 2,354,422,387 | KNVUOKSXISZMPT-JHZZJYKESA-N | 280.412 | 1.95 | 0 | 10 | CDAE | null | CCCN[C@](C)(CCCN1C[C@@H]2C[C@H]1[C@@H]1C[C@@H]21)C(=O)O | true | CCCCC(C)(CCCC1CC2CC1C1CC21)C(C)C | C1NC2CC1C1CC21 | 280.412 | 78.6335 | 1.9497 | 3 | 2 |
CC(C)(NC(=O)C[C@@]1(N)CCSC1)[C@H]1CCCO1 | 1,967,328,341 | LSXHOBUCQKLOFU-MFKMUULPSA-N | 272.414 | 1.285 | 0 | 10 | CDAE | null | CC(C)(NC(=O)C[C@@]1(N)CCSC1)[C@H]1CCCO1 | true | CC(CC1(C)CCCC1)CC(C)(C)C1CCCC1 | O=C(CC1CCSC1)NCC1CCCO1 | 272.414 | 74.6731 | 1.2847 | 4 | 2 |
CCN(C)C(=O)[C@H](C)N[C@](C)(C(=O)O)C(C)(C)C | 2,323,859,444 | HBYJBKNGSIJHQO-TVQRCGJNSA-N | 258.362 | 1.332 | 0 | 10 | CDAE | null | CCN(C)C(=O)[C@H](C)N[C@](C)(C(=O)O)C(C)(C)C | true | CCC(C)C(C)C(C)CC(C)(C(C)C)C(C)(C)C | 258.362 | 71.4045 | 1.3322 | 3 | 2 | |
FC(F)(F)Cc1noc(C[C@@]23CC[C@@H]2CNC3)n1 | 2,086,344,624 | YTHVLXULQRCVPX-GMSGAONNSA-N | 261.247 | 1.717 | 0 | 10 | CDAE | null | FC(F)(F)Cc1noc(C[C@@]23CC[C@@H]2CNC3)n1 | true | CC(C)(C)CC1CCC(CC23CCCC2CC3)C1 | c1noc(CC23CCC2CNC3)n1 | 261.247 | 55.7877 | 1.7165 | 4 | 1 |
C[C@H](CCNCC[C@@H]1CCCO1)NC(=O)CC(C)(C)O | 1,668,044,495 | LMZBYTUZJOVAAO-OLZOCXBDSA-N | 286.416 | 1.201 | 0 | 10 | CDAE | null | C[C@H](CCNCC[C@@H]1CCCO1)NC(=O)CC(C)(C)O | true | CC(CCCCCC1CCCC1)CC(C)CC(C)(C)C | C1CCOC1 | 286.416 | 79.5972 | 1.2009 | 4 | 3 |
Cc1ccc(NC(=O)[C@H]2CCN(C(=O)N(C)C)C2)cc1 | 1,858,385,231 | ONFQFBUYRPDJLG-LBPRGKRZSA-N | 275.352 | 1.937 | 0 | 10 | CDAE | null | Cc1ccc(NC(=O)[C@H]2CCN(C(=O)N(C)C)C2)cc1 | true | CC1CCC(CC(C)C2CCC(C(C)C(C)C)C2)CC1 | O=C(Nc1ccccc1)C1CCNC1 | 275.352 | 78.5717 | 1.93702 | 2 | 1 |
C[C@@H]1C[C@@H]1CCN(C)C(=O)c1noc([C@@H]2CCCN2)n1 | 2,236,512,424 | BWWASHIFHHIQAH-VWYCJHECSA-N | 278.356 | 1.612 | 0 | 10 | CDAE | null | C[C@@H]1C[C@@H]1CCN(C)C(=O)c1noc([C@@H]2CCCN2)n1 | true | CC1CC1CCC(C)C(C)C1CCC(C2CCCC2)C1 | O=C(NCCC1CC1)c1noc(C2CCCN2)n1 | 278.356 | 73.1242 | 1.6122 | 5 | 1 |
C[C@H]1CN(Cc2cn(C)nc2C(F)(F)F)C[C@H]1N | 1,967,625,406 | NCZFQYQSVIRAJP-IONNQARKSA-N | 262.279 | 1.218 | 0 | 10 | CDAE | null | C[C@H]1CN(Cc2cn(C)nc2C(F)(F)F)C[C@H]1N | true | CC1CC(CC2CC(C)C(C)C2)C(C(C)(C)C)C1 | c1n[nH]cc1CN1CCCC1 | 262.279 | 60.6264 | 1.2179 | 4 | 1 |
CC[C@@H](C)C(=O)NC/C=C/CNC(=O)CCn1ccnc1 | 1,721,798,805 | XNFGGOWUAFVLPV-MUBLQREKSA-N | 292.383 | 1.108 | 0 | 10 | CDAE | null | CC[C@@H](C)C(=O)NC/C=C/CNC(=O)CCn1ccnc1 | true | CCC(C)C(C)CCCCCCC(C)CCC1CCCC1 | c1c[nH]cn1 | 292.383 | 81.4584 | 1.1079 | 4 | 2 |
CCn1nc(C)cc1C(=O)C12COC(COC)(C1)C2 | 2,141,135,116 | PTEWAMHOJBLOCU-UHFFFAOYSA-N | 264.325 | 1.59 | 0 | 10 | CDAE | null | CCn1nc(C)cc1C(=O)C12COC(COC)(C1)C2 | true | CCCC12CCC(C(C)C3CC(C)CC3CC)(C1)C2 | O=C(c1ccn[nH]1)C12COC(C1)C2 | 264.325 | 69.1945 | 1.58972 | 5 | 0 |
CCn1ncc([C@H](CC[C@@H]2CCO[C@@H]2C)NN)n1 | 2,075,714,454 | QPVHBMSBOLGYKY-MXWKQRLJSA-N | 253.35 | 1.008 | 0 | 10 | CDAE | null | CCn1ncc([C@H](CC[C@@H]2CCO[C@@H]2C)NN)n1 | true | CCC1CCC(C(CC)CCC2CCCC2C)C1 | c1n[nH]nc1CCCC1CCOC1 | 253.35 | 68.5151 | 1.0076 | 6 | 2 |
Cc1c(NN)ncnc1NC[C@H]1CCC(C)(C)CN1C | 2,150,650,870 | WAXLKGZSYJQEOR-LLVKDONJSA-N | 278.404 | 1.603 | 0 | 10 | CDAE | null | Cc1c(NN)ncnc1NC[C@H]1CCC(C)(C)CN1C | true | CCC1CCCC(CCC2CCC(C)(C)CC2C)C1C | c1cc(NCC2CCCCN2)ncn1 | 278.404 | 82.5018 | 1.60292 | 6 | 3 |
CO[C@H]1C[C@](NC(=O)N(C)C[C@H]2CC[C@@H]2C)(C(=O)O)C1 | 2,236,148,661 | DJKSETKXFBCZIK-BBGACYKPSA-N | 284.356 | 1.306 | 0 | 10 | CDAE | null | CO[C@H]1C[C@](NC(=O)N(C)C[C@H]2CC[C@@H]2C)(C(=O)O)C1 | true | CCC1CC(CC(C)C(C)CC2CCC2C)(C(C)C)C1 | O=C(NCC1CCC1)NC1CCC1 | 284.356 | 73.4475 | 1.3061 | 3 | 2 |
CCCN[C@H](C(O)(CF)CF)C12CC(OC)(C1)C2 | 2,321,668,023 | LSXZWLBMSPESKQ-UNXYVOJBSA-N | 263.328 | 1.594 | 0 | 10 | CDAE | null | CCCN[C@H](C(O)(CF)CF)C12CC(OC)(C1)C2 | true | CCCCC(C(C)(CC)CC)C12CC(CC)(C1)C2 | C1C2CC1C2 | 263.328 | 65.0055 | 1.5938 | 3 | 2 |
O[C@H]1C[C@H]2C[C@H]1N(CC[C@@H](O)c1cccc(F)c1)C2 | 2,120,660,178 | GQXNXEFTDPVDRR-QZKOUSHUSA-N | 265.328 | 1.704 | 0 | 10 | CDAE | null | O[C@H](CCN1C[C@@H]2C[C@@H]1[C@@H](O)C2)c1cccc(F)c1 | false | CC1CCCC(C(C)CCC2CC3CC(C)C2C3)C1 | c1ccc(CCCN2CC3CCC2C3)cc1 | 265.328 | 70.0686 | 1.7043 | 3 | 2 |
CC1(C)CCCC[C@H]1CNC(=O)[C@@H]1C[C@@H](O)CCN1 | 2,296,933,084 | WFFBNRSEEXHXFZ-AVGNSLFASA-N | 268.401 | 1.432 | 0 | 10 | CDAE | null | CC1(C)CCCC[C@H]1CNC(=O)[C@@H]1C[C@@H](O)CCN1 | true | CC1CCCC(C(C)CCC2CCCCC2(C)C)C1 | O=C(NCC1CCCCC1)C1CCCCN1 | 268.401 | 75.7802 | 1.4319 | 3 | 3 |
Cc1cnc(O[C@@H]2C[C@H]3C[C@H]2[C@@H]2C[C@@H]32)c(C(N)=S)n1 | 2,125,555,599 | HTSNOWWMVCHKPI-NZHYYXIDSA-N | 275.377 | 1.843 | 0 | 10 | CDAE | null | Cc1cnc(O[C@@H]2C[C@H]3C[C@H]2[C@@H]2C[C@@H]32)c(C(N)=S)n1 | true | CC1CCC(CC2CC3CC2C2CC32)C(C(C)C)C1 | c1cnc(OC2CC3CC2C2CC32)cn1 | 275.377 | 74.8834 | 1.84252 | 4 | 1 |
CCCN[C@H](C)c1cnnn1C[C@H](OC)C1CC1 | 400,224,763 | OYXZTWUWKXPHDD-MFKMUULPSA-N | 252.362 | 1.764 | 0 | 10 | CDAE | null | CCCN[C@H](C)c1cnnn1C[C@H](OC)C1CC1 | true | CCCCC(C)C1CCCC1CC(CC)C1CC1 | c1cn(CCC2CC2)nn1 | 252.362 | 70.2517 | 1.7637 | 5 | 1 |
Cc1[nH]c(C=O)cc1C(=O)NC[C@H](O)c1ccc(F)cc1 | 1,297,187,629 | MZGYFABEJMWUAM-AWEZNQCLSA-N | 290.294 | 1.738 | 0 | 10 | CDAE | null | Cc1[nH]c(C=O)cc1C(=O)NC[C@H](O)c1ccc(F)cc1 | true | CCC1CC(C)C(C(C)CCC(C)C2CCC(C)CC2)C1 | O=C(NCCc1ccccc1)c1cc[nH]c1 | 290.294 | 74.6102 | 1.73812 | 3 | 3 |
CCCc1nc([C@]2(O)C[C@@H]3CCCCN3C2)ns1 | 2,044,954,684 | TVLMLLABQULRCR-GWCFXTLKSA-N | 267.398 | 1.936 | 0 | 10 | CDAE | null | CCCc1nc([C@]2(O)C[C@@H]3CCCCN3C2)ns1 | true | CCCC1CCC(C2(C)CC3CCCCC3C2)C1 | c1nc(C2CC3CCCCN3C2)ns1 | 267.398 | 71.6298 | 1.9364 | 5 | 1 |
CCN[C@@H](c1nncn1C)C1(O)CC2(CCCC2)C1 | 1,912,709,292 | PAOIUEZZKGERRS-NSHDSACASA-N | 264.373 | 1.551 | 0 | 10 | CDAE | null | CCN[C@@H](c1nncn1C)C1(O)CC2(CCCC2)C1 | true | CCCC(C1CCCC1C)C1(C)CC2(CCCC2)C1 | c1nnc(CC2CC3(CCCC3)C2)[nH]1 | 264.373 | 72.5055 | 1.551 | 5 | 2 |
N[C@@]12CCC(F)(F)C[C@H]1CN(C(=O)CC(F)F)C2 | 2,320,830,298 | UCOWEROFTLKITH-OIBJUYFYSA-N | 268.254 | 1.617 | 0 | 10 | CDAE | null | N[C@@]12CCC(F)(F)C[C@H]1CN(C(=O)CC(F)F)C2 | true | CC(C)CC(C)C1CC2CC(C)(C)CCC2(C)C1 | C1CCC2CNCC2C1 | 268.254 | 56.4074 | 1.6167 | 2 | 1 |
COC(=O)[C@@H]1[C@H]2CN(Cc3ccsc3C)C[C@H]21 | 816,616,865 | IEGUCDNWYXWAFX-GDNZZTSVSA-N | 251.351 | 1.907 | 0 | 10 | CDAE | null | COC(=O)[C@H]1[C@@H]2CN(Cc3ccsc3C)C[C@@H]21 | false | CCC(C)C1C2CC(CC3CCCC3C)CC21 | c1cc(CN2CC3CC3C2)cs1 | 251.351 | 66.819 | 1.90732 | 4 | 0 |
CCCn1cnc([C@](C)(O)CS(=O)(=O)C(C)C)c1 | 2,051,014,689 | XAXQZRMZVXGRII-GFCCVEGCSA-N | 274.386 | 1.324 | 0 | 10 | CDAE | null | CCCn1cnc([C@](C)(O)CS(=O)(=O)C(C)C)c1 | true | CCCC1CCC(C(C)(C)CC(C)(C)C(C)C)C1 | c1c[nH]cn1 | 274.386 | 71.0116 | 1.3238 | 5 | 1 |
C[C@@H](C[C@H]1CCCS1(=O)=O)N[C@H](C)c1ccnn1C | 2,109,535,542 | NTGSTWFFBSNGOW-QJPTWQEYSA-N | 285.413 | 1.427 | 0 | 10 | CDAE | null | C[C@@H](C[C@H]1CCCS1(=O)=O)N[C@H](C)c1ccnn1C | true | CC(CC(C)C1CCCC1C)CC1CCCC1(C)C | O=S1(=O)CCCC1CCNCc1ccn[nH]1 | 285.413 | 75.6465 | 1.4265 | 5 | 1 |
CN([C@H](CN)C(C)(C)C)S(=O)(=O)C1[C@H]2CCCC[C@H]12 | 2,094,585,779 | YLJSZASOJGCJSO-SDDRHHMPSA-N | 288.457 | 1.81 | 0 | 10 | CDAE | null | CN([C@H](CN)C(C)(C)C)S(=O)(=O)C1[C@H]2CCCC[C@H]12 | true | CCC(C(C)C(C)(C)C1C2CCCCC21)C(C)(C)C | C1CCC2CC2C1 | 288.457 | 78.2162 | 1.81 | 3 | 1 |
O=C(c1cnn(C(F)F)c1)[C@]1(O)CCCOCC1 | 2,037,042,454 | YKPIGYMHRHDCSU-NSHDSACASA-N | 260.24 | 1.393 | 0 | 10 | CDAE | null | O=C(c1cnn(C(F)F)c1)[C@]1(O)CCCOCC1 | true | CC(C)C1CCC(C(C)C2(C)CCCCCC2)C1 | O=C(c1cn[nH]c1)C1CCCOCC1 | 260.24 | 57.4303 | 1.3925 | 5 | 1 |
CO[C@H](C(=O)NCCCc1cccc(C)n1)[C@@H]1CCOC1 | 614,679,785 | QANVPXWWAMLICN-HIFRSBDPSA-N | 292.379 | 1.49 | 0 | 10 | CDAE | null | CO[C@H](C(=O)NCCCc1cccc(C)n1)[C@@H]1CCOC1 | true | CCC(C(C)CCCCC1CCCC(C)C1)C1CCCC1 | O=C(CC1CCOC1)NCCCc1ccccn1 | 292.379 | 80.0277 | 1.49032 | 4 | 1 |
CO[C@@H]1CC[C@@H]1N(C)c1cc(CNC(C)C)ncn1 | 724,150,818 | CBKYEVFCQAXUMN-QWHCGFSZSA-N | 264.373 | 1.588 | 0 | 10 | CDAE | null | CO[C@@H]1CC[C@@H]1N(C)c1cc(CNC(C)C)ncn1 | true | CCC1CCC1C(C)C1CCCC(CCC(C)C)C1 | c1cc(NC2CCC2)ncn1 | 264.373 | 76.2297 | 1.5882 | 5 | 1 |
CC1(C)CCC[C@@]2(CCN2C(=O)[C@]2(N)CCOC2)C1 | 2,121,970,779 | WSTZMGJBXODISQ-CABCVRRESA-N | 266.385 | 1.676 | 0 | 10 | CDAE | null | CC1(C)CCC[C@@]2(CCN2C(=O)[C@]2(N)CCOC2)C1 | true | CC(C1CCC12CCCC(C)(C)C2)C1(C)CCCC1 | O=C(C1CCOC1)N1CCC12CCCCC2 | 266.385 | 73.6644 | 1.6755 | 3 | 1 |
Cc1sc(S(=O)(=O)N(C)[C@H]2CCC[C@H]2O)cc1N | 2,315,999,078 | DBXUBTWOWMHINW-VHSXEESVSA-N | 290.41 | 1.173 | 0 | 10 | CDAE | null | Cc1sc(S(=O)(=O)N(C)[C@H]2CCC[C@H]2O)cc1N | true | CC1CC(C(C)(C)C(C)C2CCCC2C)CC1C | O=S(=O)(NC1CCCC1)c1cccs1 | 290.41 | 72.063 | 1.17262 | 5 | 2 |
Cc1ccc(F)c([C@@H](NN)C23CCN(CC2)C3)n1 | 2,222,104,600 | HTPRMQRXHFWPDT-GFCCVEGCSA-N | 250.321 | 1.129 | 0 | 10 | CDAE | null | Cc1ccc(F)c([C@@H](NN)C23CCN(CC2)C3)n1 | true | CCC(C1CC(C)CCC1C)C12CCC(CC1)C2 | c1ccc(CC23CCN(CC2)C3)nc1 | 250.321 | 67.1031 | 1.12932 | 4 | 2 |
COC[C@]1(C)C[C@H]1CNCCCn1ccnc1C | 2,257,091,694 | XHLHBHKGJJQYDD-KBPBESRZSA-N | 251.374 | 1.844 | 0 | 10 | CDAE | null | COC[C@]1(C)C[C@H]1CNCCCn1ccnc1C | true | CCCC1(C)CC1CCCCCC1CCCC1C | c1cn(CCCNCC2CC2)cn1 | 251.374 | 72.5407 | 1.84382 | 4 | 1 |
O=C(CC1CC1)NC/C=C\CNCCn1cc(Cl)cn1 | 1,482,973,470 | AQTAQIOJLAVVGF-UPHRSURJSA-N | 296.802 | 1.599 | 0 | 10 | CDAE | null | O=C(CC1CC1)NC/C=C\CNCCn1cc(Cl)cn1 | true | CC1CCC(CCCCCCCCC(C)CC2CC2)C1 | O=C(CC1CC1)NCC=CCNCCn1cccn1 | 296.802 | 79.5974 | 1.5986 | 4 | 2 |
CC[C@H](CNC(=O)c1cccc(OC)c1)C(=O)OC | 592,866,703 | GRQBIRQTEDBQOQ-SNVBAGLBSA-N | 265.309 | 1.624 | 0 | 10 | CDAE | null | CC[C@H](CNC(=O)c1cccc(OC)c1)C(=O)OC | true | CCC1CCCC(C(C)CCC(CC)C(C)CC)C1 | c1ccccc1 | 265.309 | 71.1242 | 1.6242 | 4 | 1 |
CN(C[C@@H]1CC(C)(C)CCO1)c1cc(N)cnn1 | 2,254,360,328 | KBZLJMWYYCYSGO-NSHDSACASA-N | 250.346 | 1.7 | 0 | 10 | CDAE | null | CN(C[C@@H]1CC(C)(C)CCO1)c1cc(N)cnn1 | true | CC1CCCC(C(C)CC2CCCC(C)(C)C2)C1 | c1cnnc(NCC2CCCCO2)c1 | 250.346 | 72.4694 | 1.7002 | 5 | 1 |
NC1CC(CC(=O)N2CC(COC(F)(F)F)C2)C1 | 2,038,696,838 | NZJNWAANRVKHDG-UHFFFAOYSA-N | 266.263 | 1.109 | 0 | 10 | CDAE | null | NC1CC(CC(=O)N2CC(COC(F)(F)F)C2)C1 | true | CC1CC(CC(C)C2CC(CCC(C)(C)C)C2)C1 | O=C(CC1CCC1)N1CCC1 | 266.263 | 57.3934 | 1.1086 | 3 | 1 |
COc1cccc2c1CC[C@H](N(C)C[C@H](C)OC)[C@H]2N | 2,283,584,167 | PLUMDYWMUHRMAX-PJODQICGSA-N | 278.396 | 1.977 | 0 | 10 | CDAE | null | COc1cccc2c1CC[C@H](N(C)C[C@H](C)OC)[C@H]2N | true | CCC(C)CC(C)C1CCC2C(CC)CCCC2C1C | c1ccc2c(c1)CCCC2 | 278.396 | 81.1324 | 1.9765 | 4 | 1 |
CN[C@H]1CCOC[C@@H]1S(=O)(=O)CC12CCC(CC1)C2 | 2,274,303,649 | XBFSVSZNHPNDEK-QPPOZKHWSA-N | 287.425 | 1.358 | 0 | 10 | CDAE | null | CN[C@H]1CCOC[C@@H]1S(=O)(=O)CC12CCC(CC1)C2 | true | CCC1CCCCC1C(C)(C)CC12CCC(CC1)C2 | O=S(=O)(CC12CCC(CC1)C2)C1CCCOC1 | 287.425 | 74.8665 | 1.3584 | 4 | 1 |
O=C(NC[C@H]1C[C@@H]1CF)[C@H](O)Cc1ccccc1 | 2,084,581,414 | JOWTXFZPVLZVQJ-JHJVBQTASA-N | 251.301 | 1.312 | 0 | 10 | CDAE | null | O=C(NC[C@H]1C[C@@H]1CF)[C@H](O)Cc1ccccc1 | true | CCC1CC1CCC(C)C(C)CC1CCCCC1 | O=C(CCc1ccccc1)NCC1CC1 | 251.301 | 66.7345 | 1.3118 | 2 | 2 |
CC[C@@H]1[C@@H](C(=O)O)CCN1c1nnc(C(C)C)o1 | 2,032,869,286 | NALBAFOWGQHJNK-DTWKUNHWSA-N | 253.302 | 1.883 | 0 | 10 | CDAE | null | CC[C@@H]1[C@@H](C(=O)O)CCN1c1nnc(C(C)C)o1 | true | CCC1C(C(C)C)CCC1C1CCC(C(C)C)C1 | c1nnc(N2CCCC2)o1 | 253.302 | 65.5548 | 1.8825 | 5 | 1 |
C[C@]1(CC(=O)[C@@]2(O)CCN3CCC[C@H]2C3)CC1(F)F | 2,091,074,597 | AZTOGOPSBVLFFA-WCFLWFBJSA-N | 273.323 | 1.838 | 0 | 10 | CDAE | null | C[C@]1(CC(=O)[C@@]2(O)CCN3CCC[C@H]2C3)CC1(F)F | true | CC(CC1(C)CC1(C)C)C1(C)CCC2CCCC1C2 | O=C(CC1CC1)C1CCN2CCCC1C2 | 273.323 | 66.0258 | 1.8377 | 3 | 1 |
CCc1nc(C(=O)N(C)[C@@H]2CNCC2(C)C)c(C)o1 | 2,274,275,494 | FTCDVZWLMWQKBA-SNVBAGLBSA-N | 265.357 | 1.615 | 0 | 10 | CDAE | null | CCc1nc(C(=O)N(C)[C@@H]2CNCC2(C)C)c(C)o1 | true | CCC1CC(C)C(C(C)C(C)C2CCCC2(C)C)C1 | O=C(NC1CCNC1)c1cocn1 | 265.357 | 73.1502 | 1.61542 | 4 | 1 |
C[C@H](N)[C@@H]1C[C@@H]1C(=O)[C@H]1CCC[C@@H](S(C)(=O)=O)C1 | 2,054,552,807 | NTJAPOALEWIZFT-SVNGYHJRSA-N | 273.398 | 1.142 | 0 | 10 | CDAE | null | C[C@H](N)[C@@H]1C[C@@H]1C(=O)[C@H]1CCC[C@@H](S(C)(=O)=O)C1 | true | CC(C)C1CC1C(C)C1CCCC(C(C)(C)C)C1 | O=C(C1CCCCC1)C1CC1 | 273.398 | 70.8432 | 1.1422 | 4 | 1 |
CCCN(CCC)C(=O)[C@H]1C[C@H]1C(=O)N1CCN(C)CC1 | 243,147,755 | JMQCJUNBVVCOFM-UONOGXRCSA-N | 295.427 | 1.045 | 0 | 10 | CDAE | null | CCCN(CCC)C(=O)[C@H]1C[C@H]1C(=O)N1CCN(C)CC1 | true | CCCC(CCC)C(C)C1CC1C(C)C1CCC(C)CC1 | O=C(C1CC1)N1CCNCC1 | 295.427 | 82.836 | 1.0451 | 3 | 0 |
CO[C@H](C[S@](=O)CC1(C(=O)O)CCC1)C(C)C | 2,248,405,712 | SYKWPDSZPOYORH-QGHHPUGFSA-N | 262.371 | 1.661 | 0 | 10 | CDAE | null | CO[C@H](C[S@](=O)CC1(C(=O)O)CCC1)C(C)C | true | CCC(CC(C)CC1(C(C)C)CCC1)C(C)C | C1CCC1 | 262.371 | 67.4312 | 1.661 | 3 | 1 |
C[C@@H](CCCCO)NC(=O)[C@@]12C[C@@H](CO1)C2(C)C | 2,260,699,528 | UGSMKFVCTNZSAU-COPLHBTASA-N | 255.358 | 1.469 | 0 | 10 | CDAE | null | C[C@@H](CCCCO)NC(=O)[C@@]12C[C@@H](CO1)C2(C)C | true | CCCCCC(C)CC(C)C12CCC(C1)C2(C)C | C1OC2CC1C2 | 255.358 | 69.1125 | 1.4688 | 3 | 2 |
CC[C@H](C)[C@H](CNC(=O)[C@@H]1NO[C@@H]2CCC[C@H]21)OC | 2,092,855,576 | ZIUHYLHBQXRXBX-CKIKVBCHSA-N | 270.373 | 1.236 | 0 | 10 | CDAE | null | CC[C@H](C)[C@H](CNC(=O)[C@@H]1NO[C@@H]2CCC[C@H]21)OC | true | CCC(C)C(CC)CCC(C)C1CCC2CCCC21 | C1CC2CNOC2C1 | 270.373 | 72.3994 | 1.2358 | 4 | 2 |
CCN=c1nc(N(C)[C@@H]2CO[C@H](C)C2)c(C2CC2)c[nH]1 | 2,233,406,820 | HCOZZNMUFMTZGD-PWSUYJOCSA-N | 276.384 | 1.821 | 0 | 10 | CDAE | null | CCN=c1nc(N(C)[C@@H]2CO[C@H](C)C2)c(C2CC2)c[nH]1 | true | CCCC1CCC(C2CC2)C(C(C)C2CCC(C)C2)C1 | N=c1nc(NC2CCOC2)c(C2CC2)c[nH]1 | 276.384 | 78.8887 | 1.8213 | 4 | 1 |
CN(CCC1CCNCC1)Cc1cc(C(=O)O)no1 | 2,107,014,193 | DOWBGXZNOLUSJB-UHFFFAOYSA-N | 267.329 | 1.194 | 0 | 10 | CDAE | null | CN(CCC1CCNCC1)Cc1cc(C(=O)O)no1 | true | CC(CCC1CCCCC1)CC1CCC(C(C)C)C1 | c1cc(CNCCC2CCNCC2)on1 | 267.329 | 70.007 | 1.1943 | 5 | 2 |
C[C@H]1C[C@](Sc2n[nH]c(=N)s2)(C(=O)O)CCS1 | 2,307,004,889 | CMLGVVCBBQTYIO-CDUCUWFYSA-N | 291.423 | 1.782 | 0 | 10 | CDAE | null | C[C@H]1C[C@](Sc2n[nH]c(=N)s2)(C(=O)O)CCS1 | true | CC1CCC(CC2(C(C)C)CCCC(C)C2)C1 | N=c1[nH]nc(SC2CCSCC2)s1 | 291.423 | 69.6972 | 1.78167 | 6 | 3 |
C[C@@H](COC(F)(F)F)NC(=O)CC1(CN)CCOCC1 | 1,974,279,449 | DDVDTIMAYYXIIX-VIFPVBQESA-N | 298.305 | 1.173 | 0 | 10 | CDAE | null | C[C@@H](COC(F)(F)F)NC(=O)CC1(CN)CCOCC1 | true | CCC1(CC(C)CC(C)CCC(C)(C)C)CCCCC1 | C1CCOCC1 | 298.305 | 65.7691 | 1.1731 | 4 | 2 |
COC[C@]12C[C@H]1CN([C@@]1(C(=O)O)CC[C@@H]1C1CC1)C2 | 2,346,324,382 | YEEDXRFVFQTLJY-MXYBEHONSA-N | 265.353 | 1.598 | 0 | 10 | CDAE | null | COC[C@]12C[C@H]1CN([C@@]1(C(=O)O)CC[C@@H]1C1CC1)C2 | true | CCCC12CC1CC(C1(C(C)C)CCC1C1CC1)C2 | C1C2CN(C3CCC3C3CC3)CC12 | 265.353 | 69.8038 | 1.5981 | 3 | 1 |
Cc1nc(N(C)C2CN(C)C2)c(Cl)cc1C(N)=S | 2,028,803,899 | NNYHCINWQADBOS-UHFFFAOYSA-N | 284.816 | 1.428 | 0 | 10 | CDAE | null | Cc1nc(N(C)C2CN(C)C2)c(Cl)cc1C(N)=S | true | CC1CC(C(C)C2CC(C)C(C(C)C)CC2C)C1 | c1ccc(NC2CNC2)nc1 | 284.816 | 79.5594 | 1.42782 | 4 | 1 |
CCc1cc(C(=O)N(CC(C)C)C[C@H](C)N)n(CC)n1 | 2,288,020,859 | AVYXUDYCJSSSNK-LBPRGKRZSA-N | 280.416 | 1.911 | 0 | 10 | CDAE | null | CCc1cc(C(=O)N(CC(C)C)C[C@H](C)N)n(CC)n1 | true | CCC1CC(CC)C(C(C)C(CC(C)C)CC(C)C)C1 | c1cn[nH]c1 | 280.416 | 81.6699 | 1.9108 | 4 | 1 |
CCC(C)(C)CC(=O)N[C@@H](CO)CNC(=O)C=C(C)C | 1,287,734,259 | BFPZQHIUEZBYKV-GFCCVEGCSA-N | 284.4 | 1.372 | 0 | 10 | CDAE | null | CCC(C)(C)CC(=O)N[C@@H](CO)CNC(=O)C=C(C)C | true | CCC(CCC(C)CC(C)C)CC(C)CC(C)(C)CC | 284.4 | 80.1462 | 1.3722 | 3 | 3 | |
CNC(=O)C[C@H](C)NC(=O)NCCN1[C@@H](C)CCC[C@H]1C | 454,484,588 | QNJYWUKFQQPNSR-RWMBFGLXSA-N | 298.431 | 1.073 | 0 | 10 | CDAE | null | CNC(=O)C[C@H](C)NC(=O)NCCN1[C@H](C)CCC[C@@H]1C | false | CCC(C)CC(C)CC(C)CCCC1C(C)CCCC1C | C1CCNCC1 | 298.431 | 84.1611 | 1.0731 | 3 | 3 |
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