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[C@@H](NCC(=O)N1CCCCC1)C(F)(F)F | 2,121,252,589 | HXNGMBMVVZULQA-SNVBAGLBSA-N | 281.322 | 1.081 | 0 | 10 | CDAE | null | CN(C)C[C@@H](NCC(=O)N1CCCCC1)C(F)(F)F | true | CC(C)CC(CCC(C)C1CCCCC1)C(C)(C)C | C1CCNCC1 | 281.322 | 66.8307 | 1.081 | 3 | 1 |
C[C@@H]1CCN(c2cccnc2C(=O)O)C[C@@H]1CO | 1,925,661,527 | WLJYTCDXYPVCFO-NXEZZACHSA-N | 250.298 | 1.235 | 0 | 10 | CDAE | null | C[C@@H]1CCN(c2cccnc2C(=O)O)C[C@@H]1CO | true | CCC1CC(C2CCCCC2C(C)C)CCC1C | c1cncc(N2CCCCC2)c1 | 250.298 | 67.7661 | 1.2345 | 4 | 2 |
CCCNC(=O)CNC1CC(OC)(C(F)(F)F)C1 | 2,038,710,559 | QSFHTNFQLZNPHY-UHFFFAOYSA-N | 268.279 | 1.212 | 0 | 10 | CDAE | null | CCCNC(=O)CNC1CC(OC)(C(F)(F)F)C1 | true | CCCCC(C)CCC1CC(CC)(C(C)(C)C)C1 | C1CCC1 | 268.279 | 60.1204 | 1.2121 | 3 | 2 |
CCN[C@H](CC[C@@H]1COCCO1)c1ncncc1F | 2,273,699,945 | FMUIHSVLXLJPCO-ZYHUDNBSSA-N | 269.32 | 1.462 | 0 | 10 | CDAE | null | CCN[C@H](CC[C@@H]1COCCO1)c1ncncc1F | true | CCCC(CCC1CCCCC1)C1CCCCC1C | c1cc(CCCC2COCCO2)ncn1 | 269.32 | 68.2007 | 1.4619 | 5 | 1 |
O=C(CC1CCCCCC1)N1CC[C@H](O)[C@@H](O)C1 | 2,068,412,552 | FTFWSFOFAXAHMY-STQMWFEESA-N | 255.358 | 1.301 | 0 | 10 | CDAE | null | O=C(CC1CCCCCC1)N1CC[C@H](O)[C@@H](O)C1 | true | CC1CCC(C(C)CC2CCCCCC2)CC1C | O=C(CC1CCCCCC1)N1CCCCC1 | 255.358 | 69.0196 | 1.301 | 3 | 2 |
CNCc1cnn(C)c1CN(C)C[C@@H]1C[C@@H]1[C@@H]1C[C@H]1C | 2,169,418,349 | KDDRDMCTHKNVFD-OSRDXIQISA-N | 276.428 | 1.863 | 0 | 10 | CDAE | null | CNCc1cnn(C)c1CN(C)C[C@@H]1C[C@@H]1[C@@H]1C[C@H]1C | true | CCCC1CCC(C)C1CC(C)CC1CC1C1CC1C | c1cc(CNCC2CC2C2CC2)[nH]n1 | 276.428 | 81.1737 | 1.8634 | 4 | 1 |
CN=c1[nH]c(CN2C(=O)[C@@H]3CCCCN3C2=O)c(C)s1 | 2,172,700,868 | YRHMDKGIQSWIQP-JTQLQIEISA-N | 294.38 | 1.232 | 0 | 10 | CDAE | null | CN=c1[nH]c(CN2C(=O)[C@@H]3CCCCN3C2=O)c(C)s1 | true | CCC1CC(C)C(CC2C(C)C3CCCCC3C2C)C1 | N=c1[nH]c(CN2C(=O)C3CCCCN3C2=O)cs1 | 294.38 | 75.1847 | 1.23182 | 4 | 1 |
CN=c1[nH]c(CN2CCC3(CC2)C[C@@H]3CO)cs1 | 2,031,633,790 | MLDHFIOOGMRDLR-SNVBAGLBSA-N | 267.398 | 1.201 | 0 | 10 | CDAE | null | CN=c1[nH]c(CN2CCC3(CC2)C[C@@H]3CO)cs1 | true | CCC1CCC(CC2CCC3(CC2)CC3CC)C1 | N=c1[nH]c(CN2CCC3(CC2)CC3)cs1 | 267.398 | 72.2935 | 1.2011 | 4 | 2 |
CC[C@]1(C)COCCN1CC[C@@H]1CCCC[C@@]1(O)CN | 2,288,870,932 | RHYOAAMAMNTRPR-ARFHVFGLSA-N | 284.444 | 1.757 | 0 | 10 | CDAE | null | CC[C@]1(C)COCCN1CC[C@@H]1CCCC[C@@]1(O)CN | true | CCC1(C)CCCCC1CCC1CCCCC1(C)CC | C1CCC(CCN2CCOCC2)CC1 | 284.444 | 81.6672 | 1.7574 | 4 | 2 |
CCNc1cc(O[C@H]2CC2(F)F)nc(COC)n1 | 2,062,566,915 | FLWMWTUNFTZURK-ZETCQYMHSA-N | 259.256 | 1.841 | 0 | 10 | CDAE | null | CCNc1cc(O[C@H]2CC2(F)F)nc(COC)n1 | true | CCCC1CC(CCC)CC(CC2CC2(C)C)C1 | c1cc(OC2CC2)ncn1 | 259.256 | 60.8887 | 1.8412 | 5 | 1 |
C[C@]1(C(=O)O)CC[C@H](NC(=O)N2C[C@H]3CC[C@H]3C2)C1 | 1,915,991,173 | MOVWKPJAOVCPBC-MIJXAVMKSA-N | 266.341 | 1.681 | 0 | 10 | CDAE | null | C[C@]1(C(=O)O)CC[C@H](NC(=O)N2C[C@H]3CC[C@H]3C2)C1 | true | CC(CC1CCC(C)(C(C)C)C1)C1CC2CCC2C1 | O=C(NC1CCCC1)N1CC2CCC2C1 | 266.341 | 69.7005 | 1.6812 | 2 | 2 |
CO[C@H](CNC[C@@H]1CCC(C)(C)CN1C)[C@H]1CCOC1 | 2,150,654,532 | KIZUZSKGJXHOMA-SOUVJXGZSA-N | 284.444 | 1.748 | 0 | 10 | CDAE | null | CO[C@H](CNC[C@@H]1CCC(C)(C)CN1C)[C@H]1CCOC1 | true | CCC(CCCC1CCC(C)(C)CC1C)C1CCCC1 | C1CCC(CNCCC2CCOC2)NC1 | 284.444 | 82.0257 | 1.7479 | 4 | 1 |
CCc1c(Cl)ncnc1N(C)C[C@@H]1CCNC1 | 1,964,670,656 | IBHGRYNXPWAJEQ-SECBINFHSA-N | 254.765 | 1.738 | 0 | 10 | CDAE | null | CCc1c(Cl)ncnc1N(C)C[C@@H]1CCNC1 | true | CCC1C(C)CCCC1C(C)CC1CCCC1 | c1cc(NCC2CCNC2)ncn1 | 254.765 | 70.6667 | 1.7381 | 4 | 1 |
COCCc1nnc(C(=O)[C@H]2CCO[C@@H]2C)s1 | 2,025,026,950 | HAZWJYGVVCWQAM-SFYZADRCSA-N | 256.327 | 1.335 | 0 | 10 | CDAE | null | COCCc1nnc(C(=O)[C@H]2CCO[C@@H]2C)s1 | true | CCCCC1CCC(C(C)C2CCCC2C)C1 | O=C(c1nncs1)C1CCOC1 | 256.327 | 63.3405 | 1.3347 | 6 | 0 |
O=C(O)C[C@@H](C[N+](=O)[O-])c1ccc2c(c1)OCO2 | 57,539,270 | CKVIJIIFWADEJQ-QMMMGPOBSA-N | 253.21 | 1.25 | 0 | 10 | CDAE | null | O=C(O)C[C@@H](C[N+](=O)[O-])c1ccc2c(c1)OCO2 | true | CC(C)CC(CC(C)C)C1CCC2CCCC2C1 | c1ccc2c(c1)OCO2 | 253.21 | 59.4202 | 1.2503 | 5 | 1 |
COC(=O)c1c([C@@H]2CC(=O)CCN2)c(C)n(C)c1C | 1,951,796,689 | WZYQCVRILGVMSC-NSHDSACASA-N | 264.325 | 1.422 | 0 | 10 | CDAE | null | COC(=O)c1c([C@@H]2CC(=O)CCN2)c(C)n(C)c1C | true | CCC(C)C1C(C)C(C)C(C)C1C1CCCC(C)C1 | O=C1CCNC(c2cc[nH]c2)C1 | 264.325 | 71.2112 | 1.42214 | 5 | 1 |
CCn1ncnc1C(=O)[C@]1(O)CCOC12CCCCC2 | 2,147,267,366 | RQJIRUHLAOODED-CQSZACIVSA-N | 279.34 | 1.335 | 0 | 10 | CDAE | null | CCn1ncnc1C(=O)[C@]1(O)CCOC12CCCCC2 | true | CCC1CCCC1C(C)C1(C)CCCC12CCCCC2 | O=C(c1ncn[nH]1)C1CCOC12CCCCC2 | 279.34 | 71.3613 | 1.335 | 6 | 1 |
COc1ccc(OCCOC[C@@]2(OC)CCNC2)cc1 | 2,176,254,799 | MNTXAFUDOOQWBB-OAHLLOKOSA-N | 281.352 | 1.469 | 0 | 10 | CDAE | null | COc1ccc(OCCOC[C@@]2(OC)CCNC2)cc1 | true | CCC1CCC(CCCCCC2(CC)CCCC2)CC1 | c1ccc(OCCOCC2CCNC2)cc1 | 281.352 | 76.5347 | 1.4691 | 5 | 1 |
CN[C@@H](CO[C@@H]1COC2(CCC2)C1)c1cn(C)cn1 | 1,889,831,671 | FSABEEBFAAPEIJ-AAEUAGOBSA-N | 265.357 | 1.409 | 0 | 10 | CDAE | null | CN[C@@H](CO[C@@H]1COC2(CCC2)C1)c1cn(C)cn1 | true | CCC(CCC1CCC2(CCC2)C1)C1CCC(C)C1 | c1nc(CCOC2COC3(CCC3)C2)c[nH]1 | 265.357 | 71.8997 | 1.4088 | 5 | 1 |
OCC12COC(CN=c3cc(Cl)nc(C4CC4)[nH]3)(C1)C2 | 1,965,639,580 | LVCMJTJABBRBLZ-UHFFFAOYSA-N | 295.77 | 1.383 | 0 | 10 | CDAE | null | OCC12COC(CN=c3cc(Cl)nc(C4CC4)[nH]3)(C1)C2 | true | CCC12CCC(CCC3CC(C)CC(C4CC4)C3)(C1)C2 | c1cc(=NCC23CC(CO2)C3)[nH]c(C2CC2)n1 | 295.77 | 73.4385 | 1.3827 | 4 | 2 |
CO[C@H]1C[C@@H](CO)N([C@H]2CC[C@@H]3[C@H](C2)C3(F)F)C1 | 2,309,267,655 | UMXORXSHPHTKBX-NGDQXYMTSA-N | 261.312 | 1.502 | 0 | 10 | CDAE | null | CO[C@H]1C[C@@H](CO)N([C@H]2CC[C@@H]3[C@H](C2)C3(F)F)C1 | true | CCC1CC(CC)C(C2CCC3C(C2)C3(C)C)C1 | C1CCN(C2CCC3CC3C2)C1 | 261.312 | 62.5598 | 1.5018 | 3 | 1 |
O=C(NCCC1(O)CCCC1)[C@H]1CCCC[C@H]1C(=O)O | 403,172,943 | LNXIJFIXFYSVAX-NWDGAFQWSA-N | 283.368 | 1.689 | 0 | 10 | CDAE | null | O=C(NCCC1(O)CCCC1)[C@H]1CCCC[C@H]1C(=O)O | true | CC(C)C1CCCCC1C(C)CCCC1(C)CCCC1 | O=C(NCCC1CCCC1)C1CCCCC1 | 283.368 | 74.1283 | 1.6888 | 3 | 3 |
Oc1nc([C@@H]2C[C@@]23CCOC3)nc2c1CCSCC2 | 2,125,240,449 | GESBJPYSUXTIMU-IINYFYTJSA-N | 278.377 | 1.908 | 0 | 10 | CDAE | null | Oc1nc([C@@H]2C[C@@]23CCOC3)nc2c1CCSCC2 | true | CC1CC(C2CC23CCCC3)CC2CCCCCC12 | c1nc(C2CC23CCOC3)nc2c1CCSCC2 | 278.377 | 73.6568 | 1.908 | 5 | 1 |
CN[C@H](CC12COCC(C1)C2)[C@@]1(O)CC[C@@]2(C)C[C@H]21 | 2,333,746,358 | MAHJTQHRPGJGFE-DTUOHVAISA-N | 265.397 | 1.942 | 0 | 10 | CDAE | null | CN[C@H](CC12COCC(C1)C2)[C@@]1(O)CC[C@@]2(C)C[C@H]21 | true | CCC(CC12CCCC(C1)C2)C1(C)CCC2(C)CC21 | C1OCC2(CCC3CCC4CC34)CC1C2 | 265.397 | 73.8385 | 1.9422 | 3 | 2 |
CCNC(=O)c1ccc(N)cc1N[C@@H]1C[C@@H]2CC[C@H]1O2 | 2,354,248,486 | WJCUJOZVNWTCFQ-ZLKJLUDKSA-N | 275.352 | 1.75 | 0 | 10 | CDAE | null | CCNC(=O)c1ccc(N)cc1N[C@@H]1C[C@@H]2CC[C@H]1O2 | true | CCCC(C)C1CCC(C)CC1CC1CC2CCC1C2 | c1ccc(NC2CC3CCC2O3)cc1 | 275.352 | 78.7843 | 1.7503 | 4 | 3 |
CCN[C@H](CC[C@H](C)OC)[C@]1(O)CCN2CCC[C@@H]21 | 2,109,229,517 | JTDDYKBZEJLREH-GBJTYRQASA-N | 270.417 | 1.379 | 0 | 10 | CDAE | null | CCN[C@H](CC[C@H](C)OC)[C@]1(O)CCN2CCC[C@@H]21 | true | CCCC(CCC(C)CC)C1(C)CCC2CCCC21 | C1CC2CCCN2C1 | 270.417 | 77.3315 | 1.3788 | 4 | 2 |
CN(C[C@@H]1CN[C@@H]2CCOC[C@@H]2C1)[C@H]1[C@H]2C[C@@H]3[C@H]1[C@@H]3C2 | 2,190,871,017 | HTDRIVFJPYSSFE-NAAXHYFYSA-N | 276.424 | 1.587 | 0 | 10 | CDAE | null | CN(C[C@@H]1CN[C@@H]2CCOC[C@@H]2C1)[C@H]1[C@@H]2C[C@@H]3[C@H](C2)[C@@H]31 | false | CC(CC1CCC2CCCCC2C1)C1C2CC3C(C2)C31 | C1CC2NCC(CNC3C4CC5C(C4)C53)CC2CO1 | 276.424 | 78.4357 | 1.5872 | 3 | 1 |
CCc1nc(C(=O)N[C@@H]2CCCCC[C@@H]2N)c(C)o1 | 2,104,314,071 | ZNBVKYPKXFHFER-WDEREUQCSA-N | 265.357 | 1.935 | 0 | 10 | CDAE | null | CCc1nc(C(=O)N[C@@H]2CCCCC[C@@H]2N)c(C)o1 | true | CCC1CC(C)C(C(C)CC2CCCCCC2C)C1 | O=C(NC1CCCCCC1)c1cocn1 | 265.357 | 72.9326 | 1.93522 | 4 | 2 |
CC(C)[C@H](NC(=O)[C@@H]1CCCc2nn[nH]c21)C1CC1 | 620,045,691 | INUXUEYEYRBGGK-PWSUYJOCSA-N | 262.357 | 1.775 | 0 | 10 | CDAE | null | CC(C)[C@H](NC(=O)[C@@H]1CCCc2nn[nH]c21)C1CC1 | true | CC(C)C(CC(C)C1CCCC2CCCC21)C1CC1 | O=C(NCC1CC1)C1CCCc2nn[nH]c21 | 262.357 | 71.5544 | 1.7754 | 3 | 2 |
COCC(COC)C[C@@H](CCCC(C)(F)F)NN | 2,067,239,031 | KJDDKBODRKVFGI-LLVKDONJSA-N | 268.348 | 1.943 | 0 | 10 | CDAE | null | COCC(COC)C[C@@H](CCCC(C)(F)F)NN | true | CCCC(CCC)CC(CC)CCCC(C)(C)C | 268.348 | 67.4421 | 1.9429 | 4 | 2 | |
CCCN[C@H](c1ccns1)[C@H]1CN(CC)CCO1 | 401,108,278 | GQSPILLCPHNPOU-YPMHNXCESA-N | 269.414 | 1.905 | 0 | 10 | CDAE | null | CCCN[C@H](c1ccns1)[C@H]1CN(CC)CCO1 | true | CCCCC(C1CCCC1)C1CCCC(CC)C1 | c1cc(CC2CNCCO2)sn1 | 269.414 | 75.0027 | 1.9045 | 5 | 1 |
CNC[C@@](C)(C(=O)O)N(C)[C@H]1CCCc2scnc21 | 2,351,230,246 | ZHPQQPJDLNYPDC-ZANVPECISA-N | 283.397 | 1.515 | 0 | 10 | CDAE | null | CNC[C@@](C)(C(=O)O)N(C)[C@H]1CCCc2scnc21 | true | CCCC(C)(C(C)C)C(C)C1CCCC2CCCC21 | c1nc2c(s1)CCCC2 | 283.397 | 75.5235 | 1.515 | 5 | 2 |
O=C1CCNC[C@@H]1Cc1cnc(C(F)(F)F)s1 | 2,019,923,852 | NWZYBNXTBTYQHP-LURJTMIESA-N | 264.272 | 1.883 | 0 | 10 | CDAE | null | O=C1CCNC[C@@H]1Cc1cnc(C(F)(F)F)s1 | true | CC1CCCCC1CC1CCC(C(C)(C)C)C1 | O=C1CCNCC1Cc1cncs1 | 264.272 | 56.8037 | 1.883 | 4 | 1 |
CC1=C(C(=O)N[C@H](C)C2=CCN(C)CC2)SCCO1 | 1,296,257,242 | HSCSNRKUBOBSRW-SNVBAGLBSA-N | 282.409 | 1.748 | 0 | 10 | CDAE | null | CC1=C(C(=O)N[C@H](C)C2=CCN(C)CC2)SCCO1 | true | CC1CCC(C(C)CC(C)C2CCCCC2C)CC1 | O=C(NCC1=CCNCC1)C1=COCCS1 | 282.409 | 78.9117 | 1.7479 | 4 | 1 |
CCc1nc(C)c(NC(=O)N[C@H](C)C(=O)NC)s1 | 547,687,165 | IJYFAGSJKNHVQF-ZCFIWIBFSA-N | 270.358 | 1.27 | 0 | 10 | CDAE | null | CCc1nc(C)c(NC(=O)N[C@H](C)C(=O)NC)s1 | true | CCC1CC(C)C(CC(C)CC(C)C(C)CC)C1 | c1cscn1 | 270.358 | 71.9121 | 1.26992 | 4 | 3 |
CN(C[C@H]1CC1(C)C)C(=O)[C@@H]1CCc2nn[nH]c2C1 | 621,045,034 | MWQQDXPUYWMXTA-NXEZZACHSA-N | 262.357 | 1.414 | 0 | 10 | CDAE | null | CN(C[C@H]1CC1(C)C)C(=O)[C@@H]1CCc2nn[nH]c2C1 | true | CC(CC1CC1(C)C)C(C)C1CCC2CCCC2C1 | O=C(NCC1CC1)C1CCc2nn[nH]c2C1 | 262.357 | 71.4227 | 1.4141 | 3 | 1 |
C[C@@H]1NCCC[C@@H]1CN(C)C(=O)C[C@@H]1CCCO1 | 2,066,297,606 | QTLQEVOKCCYJQJ-XQQFMLRXSA-N | 254.374 | 1.402 | 0 | 10 | CDAE | null | C[C@@H]1NCCC[C@@H]1CN(C)C(=O)C[C@@H]1CCCO1 | true | CC(CC1CCCC1)C(C)CC1CCCCC1C | O=C(CC1CCCO1)NCC1CCCNC1 | 254.374 | 71.4167 | 1.402 | 3 | 1 |
COC1CC2(C1)CN(C(=O)[C@H]1C[C@@]1(C(=O)O)C(C)C)C2 | 2,164,525,003 | QNGNVSNBXSXDOZ-IAQYHMDHSA-N | 281.352 | 1.371 | 0 | 10 | CDAE | null | COC1CC2(C1)CN(C(=O)[C@H]1C[C@@]1(C(=O)O)C(C)C)C2 | true | CCC1CC2(C1)CC(C(C)C1CC1(C(C)C)C(C)C)C2 | O=C(C1CC1)N1CC2(CCC2)C1 | 281.352 | 72.0578 | 1.3707 | 3 | 1 |
CCC[C@H](NC(=O)[C@H]1C[C@H]1C(=O)O)C(F)(F)F | 2,005,856,902 | PYNGHSCBBXNLCS-XVMARJQXSA-N | 253.22 | 1.554 | 0 | 10 | CDAE | null | CCC[C@H](NC(=O)[C@H]1C[C@H]1C(=O)O)C(F)(F)F | true | CCCC(CC(C)C1CC1C(C)C)C(C)(C)C | C1CC1 | 253.22 | 52.1265 | 1.5543 | 2 | 2 |
Cc1nc(N2CC[C@H]3[C@@H]2CCCN3C)sc1CO | 720,515,300 | ZPBYHEVJSTZVMR-QWRGUYRKSA-N | 267.398 | 1.617 | 0 | 10 | CDAE | null | Cc1nc(N2CC[C@H]3[C@@H]2CCCN3C)sc1CO | true | CCC1CC(C2CCC3C(C)CCCC32)CC1C | c1csc(N2CCC3NCCCC32)n1 | 267.398 | 74.1768 | 1.61672 | 5 | 1 |
C[S@@](=O)(=NC(=O)[C@@]1(CN)CCCO1)c1ccccc1 | 1,923,310,573 | CAAIIWRBPNBLBV-DJJJIMSYSA-N | 282.365 | 1.178 | 0 | 10 | CDAE | null | C[S@@](=O)(=NC(=O)[C@@]1(CN)CCCO1)c1ccccc1 | true | CCC1(C(C)CC(C)(C)C2CCCCC2)CCCC1 | O=C(N=[SH](=O)c1ccccc1)C1CCCO1 | 282.365 | 73.1808 | 1.1778 | 4 | 1 |
CCN1C[C@H](O)[C@@H](Oc2ccc([C@H](C)NC)c(C)c2)C1 | 2,283,246,865 | GBCRGHYNNRKYAE-RCBQFDQVSA-N | 278.396 | 1.719 | 0 | 10 | CDAE | null | CCN1C[C@H](Oc2ccc([C@H](C)NC)c(C)c2)[C@@H](O)C1 | false | CCC1CC(C)C(CC2CCC(C(C)CC)C(C)C2)C1 | c1ccc(OC2CCNC2)cc1 | 278.396 | 81.1905 | 1.71922 | 4 | 2 |
C[C@@H]1C[C@@H](Nc2cc(Cl)nc(N)n2)c2ncnn21 | 853,769,883 | KFHWNPFBJCQIPR-PHDIDXHHSA-N | 265.708 | 1.422 | 0 | 10 | CDAE | null | C[C@@H]1C[C@@H](Nc2cc(Cl)nc(N)n2)c2ncnn21 | true | CC1CC(C)CC(CC2CC(C)C3CCCC23)C1 | c1cc(NC2CCn3ncnc32)ncn1 | 265.708 | 67.1681 | 1.4216 | 7 | 2 |
COC(=O)CN(C(=O)C=Cc1cncc(C)c1)C(C)C | 2,302,357,849 | TVXNGGMJFTVMMM-UHFFFAOYSA-N | 276.336 | 1.813 | 0 | 10 | CDAE | null | COC(=O)CN(C(=O)C=Cc1cncc(C)c1)C(C)C | true | CCC(C)CC(C(C)C)C(C)CCC1CCCC(C)C1 | c1ccncc1 | 276.336 | 76.873 | 1.81322 | 4 | 0 |
CN[C@H](CC1C[C@@H]2CC[C@H](C1)O2)[C@@]1(O)CCCOC1 | 2,125,048,572 | OTIBKQZSURZNCW-ARQSVGKCSA-N | 269.385 | 1.464 | 0 | 10 | CDAE | null | CN[C@H](CC1C[C@H]2CC[C@@H](C1)O2)[C@@]1(O)CCCOC1 | false | CCC(CC1CC2CCC(C2)C1)C1(C)CCCCC1 | C1COCC(CCC2CC3CCC(C2)O3)C1 | 269.385 | 73.0865 | 1.4636 | 4 | 2 |
COC(=O)C[C@H](C)NC(=O)[C@@H]1C[C@H](C)O[C@H](C)C1 | 724,398,929 | BQFDPOYBLHYZOJ-UKKRHICBSA-N | 257.33 | 1.258 | 0 | 10 | CDAE | null | COC(=O)C[C@H](C)NC(=O)[C@H]1C[C@@H](C)O[C@@H](C)C1 | false | CCC(C)CC(C)CC(C)C1CC(C)CC(C)C1 | C1CCOCC1 | 257.33 | 66.9707 | 1.2578 | 4 | 1 |
CNc1ncc(S(=O)(=O)N2CCC[C@@H]2C(C)C)cn1 | 88,851,782 | HPYWLLKETLZLDG-LLVKDONJSA-N | 284.385 | 1.327 | 0 | 10 | CDAE | null | CNc1ncc(S(=O)(=O)N2CCC[C@@H]2C(C)C)cn1 | true | CCC1CCC(C(C)(C)C2CCCC2C(C)C)CC1 | O=S(=O)(c1cncnc1)N1CCCC1 | 284.385 | 73.3305 | 1.3274 | 5 | 1 |
COC[C@@](C)(O)CNCc1cccc([N+](=O)[O-])c1F | 382,569,456 | PNXUHZOQEAUXSH-LBPRGKRZSA-N | 272.276 | 1.221 | 0 | 10 | CDAE | null | COC[C@@](C)(O)CNCc1cccc([N+](=O)[O-])c1F | true | CCCC(C)(C)CCCC1CCCC(C(C)C)C1C | c1ccccc1 | 272.276 | 67.2609 | 1.2209 | 5 | 2 |
C[C@@H]1C[C@H]2C[C@](CNC(=O)[C@@H]3CC4(CC4)CN3)(C2)O1 | 2,342,656,271 | WNQBFLRBWODCCG-FJJYHAOUSA-N | 264.369 | 1.202 | 0 | 10 | CDAE | null | C[C@@H]1C[C@H]2C[C@](CNC(=O)[C@@H]3CC4(CC4)CN3)(C2)O1 | true | CC1CC2CC(CCC(C)C3CCC4(CC4)C3)(C1)C2 | O=C(NCC12CC(CCO1)C2)C1CC2(CC2)CN1 | 264.369 | 71.7034 | 1.2023 | 3 | 2 |
Cc1ccnc(CNC(=O)N[C@@H](C(=O)O)[C@@H](C)F)c1F | 2,190,058,525 | QTCFIRDBPUMMOJ-GMSGAONNSA-N | 287.266 | 1.14 | 0 | 10 | CDAE | null | Cc1ccnc(CNC(=O)N[C@@H](C(=O)O)[C@@H](C)F)c1F | true | CC(CCC1CCCC(C)C1C)CC(C(C)C)C(C)C | c1ccncc1 | 287.266 | 66.2972 | 1.13952 | 3 | 3 |
OCc1c(N2CCC[C@@H]3OCC[C@@H]3C2)nc2sccn12 | 2,151,887,030 | BQKLLSOCTWWIKP-PWSUYJOCSA-N | 293.392 | 1.893 | 0 | 10 | CDAE | null | OCc1c(N2CCC[C@@H]3OCC[C@@H]3C2)nc2sccn12 | true | CCC1C2CCCC2CC1C1CCCC2CCCC2C1 | c1cn2cc(N3CCCC4OCCC4C3)nc2s1 | 293.392 | 78.2858 | 1.8934 | 6 | 1 |
CN(C[C@@H]1CCCCO1)C(=O)[C@@]1(CCF)CCNC1 | 2,137,487,673 | APTIXDXLYXHURH-JSGCOSHPSA-N | 272.364 | 1.353 | 0 | 10 | CDAE | null | CN(C[C@@H]1CCCCO1)C(=O)[C@@]1(CCF)CCNC1 | true | CCCC1(C(C)C(C)CC2CCCCC2)CCCC1 | O=C(NCC1CCCCO1)C1CCNC1 | 272.364 | 71.7397 | 1.3532 | 3 | 1 |
C[C@@H]1C[C@H](NC(=O)N[C@@H]2CC[C@H]3C[C@]32C(=O)O)CS1 | 2,121,364,496 | PCFPUVZNFGYXLU-ASKWGEHWSA-N | 284.381 | 1.433 | 0 | 10 | CDAE | null | C[C@@H]1C[C@H](NC(=O)N[C@@H]2CC[C@H]3C[C@]32C(=O)O)CS1 | true | CC1CCC(CC(C)CC2CCC3CC23C(C)C)C1 | O=C(NC1CCSC1)NC1CCC2CC21 | 284.381 | 73.1902 | 1.4329 | 3 | 3 |
C[C@H]1C[C@@H](C)C[C@H](O)[C@@H]1CN1CCO[C@@H]2COC[C@@H]21 | 2,332,174,686 | UDPMIBFTUVQAKF-BYGOPZEFSA-N | 269.385 | 1.129 | 0 | 10 | CDAE | null | C[C@@H]1C[C@H](C)[C@@H](CN2CCO[C@@H]3COC[C@@H]32)[C@@H](O)C1 | false | CC1CC(C)C(CC2CCCC3CCCC32)C(C)C1 | C1CCC(CN2CCOC3COCC32)CC1 | 269.385 | 72.9788 | 1.1291 | 4 | 1 |
CN(C[C@@H]1C[C@@H]1C(C)(C)C)C(=O)c1cnc(NN)nc1 | 699,890,210 | INOWDJZTKFKCQJ-ONGXEEELSA-N | 277.372 | 1.516 | 0 | 10 | CDAE | null | CN(C[C@@H]1C[C@@H]1C(C)(C)C)C(=O)c1cnc(NN)nc1 | true | CCC1CCC(C(C)C(C)CC2CC2C(C)(C)C)CC1 | O=C(NCC1CC1)c1cncnc1 | 277.372 | 77.8546 | 1.5164 | 5 | 2 |
CC[C@@]1(C(=O)O)CCN(C(=O)NCCOC(F)(F)F)C1 | 398,129,282 | NCBSBIKHAARREE-SNVBAGLBSA-N | 298.261 | 1.419 | 0 | 10 | CDAE | null | CC[C@@]1(C(=O)O)CCN(C(=O)NCCOC(F)(F)F)C1 | true | CCC1(C(C)C)CCC(C(C)CCCCC(C)(C)C)C1 | C1CCNC1 | 298.261 | 61.9555 | 1.4191 | 3 | 2 |
COCc1ccccc1NC(=O)[C@@H]1CCOCC[C@H]1N | 2,177,113,075 | SQGDKRBUPVBKQL-CHWSQXEVSA-N | 278.352 | 1.525 | 0 | 10 | CDAE | null | COCc1ccccc1NC(=O)[C@@H]1CCOCC[C@H]1N | true | CCCC1CCCCC1CC(C)C1CCCCCC1C | O=C(Nc1ccccc1)C1CCCOCC1 | 278.352 | 77.3031 | 1.5254 | 4 | 2 |
CC[C@@H]1C[C@](O)([C@@H](N)c2ccncc2F)CCO1 | 2,031,226,071 | MLICMVQBLORVBX-ICCXJUOJSA-N | 254.305 | 1.541 | 0 | 10 | CDAE | null | CC[C@@H]1C[C@](O)([C@@H](N)c2ccncc2F)CCO1 | true | CCC1CCCC(C)(C(C)C2CCCCC2C)C1 | c1cc(CC2CCOCC2)ccn1 | 254.305 | 65.3382 | 1.5406 | 4 | 2 |
CC1(CNC(=O)N2C[C@H]3C(=O)OC[C@H]3C2)C[C@H]2C[C@@H]2C1 | 858,889,578 | JVIXQBJBXDSPOR-DDHJBXDOSA-N | 278.352 | 1.237 | 0 | 10 | CDAE | null | CC1(CNC(=O)N2C[C@@H]3COC(=O)[C@@H]3C2)C[C@H]2C[C@@H]2C1 | false | CC(CCC1(C)CC2CC2C1)C1CC2CCC(C)C2C1 | O=C1OCC2CN(C(=O)NCC3CC4CC4C3)CC12 | 278.352 | 71.8487 | 1.237 | 3 | 1 |
CC[C@H](CC(=O)O)NC(=O)N[C@@H]1CC[C@H](C)[C@@H]1C | 135,655,278 | XKBKMZORYAYOHD-UKKRHICBSA-N | 256.346 | 1.974 | 0 | 10 | CDAE | null | CC[C@H](CC(=O)O)NC(=O)N[C@@H]1CC[C@H](C)[C@@H]1C | true | CCC(CC(C)C)CC(C)CC1CCC(C)C1C | C1CCCC1 | 256.346 | 69.3492 | 1.9735 | 2 | 3 |
CC(C)[C@@H]1CN=C(N[C@@H]2CC[C@H](C(N)=O)C2)SC1 | 2,029,527,942 | CRONQXACQAUBEJ-HBNTYKKESA-N | 269.414 | 1.605 | 0 | 10 | CDAE | null | CC(C)[C@@H]1CN=C(N[C@@H]2CC[C@H](C(N)=O)C2)SC1 | true | CC(C)C1CCC(CC2CCC(C(C)C)C2)CC1 | C1CN=C(NC2CCCC2)SC1 | 269.414 | 76.5471 | 1.605 | 4 | 2 |
CCCC(=O)N[C@@H]1CCCN(C(=O)[C@]2(C)CCCO2)C1 | 130,624,982 | SGKGOEFQNMPZKP-DOMZBBRYSA-N | 282.384 | 1.463 | 0 | 10 | CDAE | null | CCCC(=O)N[C@@H]1CCCN(C(=O)[C@]2(C)CCCO2)C1 | true | CCCC(C)CC1CCCC(C(C)C2(C)CCCC2)C1 | O=C(C1CCCO1)N1CCCCC1 | 282.384 | 76.2437 | 1.4628 | 3 | 1 |
CCO[C@@H](CNC(=O)NCC(F)(F)C(=O)O)C(C)C | 2,131,815,816 | AYNMONCEURZJCG-QMMMGPOBSA-N | 282.287 | 1.067 | 0 | 10 | CDAE | null | CCO[C@@H](CNC(=O)NCC(F)(F)C(=O)O)C(C)C | true | CCCC(CCC(C)CCC(C)(C)C(C)C)C(C)C | 282.287 | 64.2362 | 1.0666 | 3 | 3 | |
C[C@@H](N)c1nnc(COCCCc2cncn2C)s1 | 1,877,542,394 | GDZHRTZJWKUZJL-SECBINFHSA-N | 281.385 | 1.441 | 0 | 10 | CDAE | null | C[C@@H](N)c1nnc(COCCCc2cncn2C)s1 | true | CC(C)C1CCC(CCCCCC2CCCC2C)C1 | c1ncc(CCCOCc2nncs2)[nH]1 | 281.385 | 73.6964 | 1.4407 | 7 | 1 |
CCCN=c1[nH]sc(=NC[C@@H]2C[C@@H]2[C@@H]2C[C@@H]2C)[nH]1 | 2,047,650,136 | NHGAGFKSHPZGKJ-MMWGEVLESA-N | 266.414 | 1.908 | 0 | 10 | CDAE | null | CCCN=c1[nH]sc(=NC[C@@H]2C[C@@H]2[C@@H]2C[C@@H]2C)[nH]1 | true | CCCCC1CCC(CCC2CC2C2CC2C)C1 | N=c1[nH]sc(=NCC2CC2C2CC2)[nH]1 | 266.414 | 73.0394 | 1.9078 | 3 | 2 |
CCOC(=O)[C@H]1CN(C[C@@H]2CCC2(F)F)CCC1=O | 2,335,332,458 | IVFJCIAAGYGRQI-UWVGGRQHSA-N | 275.295 | 1.486 | 0 | 10 | CDAE | null | CCOC(=O)[C@H]1CN(C[C@@H]2CCC2(F)F)CCC1=O | true | CCCC(C)C1CC(CC2CCC2(C)C)CCC1C | O=C1CCN(CC2CCC2)CC1 | 275.295 | 63.858 | 1.4858 | 4 | 0 |
CCOCCOCCN1CC[C@@H](O)CCCC[C@@H](O)C1 | 2,237,690,840 | CCYCEMHIAPDPMQ-LSDHHAIUSA-N | 289.416 | 1.027 | 0 | 10 | CDAE | null | CCOCCOCCN1CC[C@@H](O)CCCC[C@@H](O)C1 | true | CCCCCCCCC1CCC(C)CCCCC(C)C1 | C1CCCCNCCCC1 | 289.416 | 78.8506 | 1.0274 | 5 | 2 |
CCNC1(CNC(=O)Cc2cnn3c2CCCC3)CC1 | 1,439,619,238 | NDLVTWWLAJSZAL-UHFFFAOYSA-N | 276.384 | 1.02 | 0 | 10 | CDAE | null | CCNC1(CNC(=O)Cc2cnn3c2CCCC3)CC1 | true | CCCC1(CCC(C)CC2CCC3CCCCC32)CC1 | O=C(Cc1cnn2c1CCCC2)NCC1CC1 | 276.384 | 77.5204 | 1.0202 | 4 | 2 |
COc1cccc(F)c1[C@H](N)CN1C(=O)C[C@@H](C)C1=O | 708,906,189 | IUTYNQBPGCETMQ-PSASIEDQSA-N | 280.299 | 1.229 | 0 | 10 | CDAE | null | COc1cccc(F)c1[C@H](N)CN1C(=O)C[C@@H](C)C1=O | true | CCC1CCCC(C)C1C(C)CC1C(C)CC(C)C1C | O=C1CCC(=O)N1CCc1ccccc1 | 280.299 | 70.3814 | 1.2291 | 4 | 1 |
Cc1cnc(N)c(S(=O)(=O)N[C@@H]2CCC[C@@H]3C[C@@H]32)c1 | 557,095,884 | FGAOSDCLPNPKJQ-OUAUKWLOSA-N | 281.381 | 1.439 | 0 | 10 | CDAE | null | Cc1cnc(N)c(S(=O)(=O)N[C@@H]2CCC[C@@H]3C[C@@H]32)c1 | true | CC1CCC(C)C(C(C)(C)CC2CCCC3CC32)C1 | O=S(=O)(NC1CCCC2CC21)c1cccnc1 | 281.381 | 72.9439 | 1.43912 | 4 | 2 |
CC(C)(C(=O)N[C@@](C)(CN)C(F)F)[C@H]1CCCO1 | 2,043,170,942 | IFQDDDHTGJGNCZ-PELKAZGASA-N | 264.316 | 1.29 | 0 | 10 | CDAE | null | CC(C)(C(=O)N[C@@](C)(CN)C(F)F)[C@H]1CCCO1 | true | CCC(C)(CC(C)C(C)(C)C1CCCC1)C(C)C | C1CCOC1 | 264.316 | 64.3611 | 1.2903 | 3 | 2 |
CC(C)CCN[C@H](C)[C@H](C)NC(=O)CCc1cnn(C)c1 | 1,377,917,131 | TVFRCLCUQYRYPW-KGLIPLIRSA-N | 294.443 | 1.882 | 0 | 10 | CDAE | null | CC(C)CCN[C@H](C)[C@H](C)NC(=O)CCc1cnn(C)c1 | true | CC(C)CCCC(C)C(C)CC(C)CCC1CCC(C)C1 | c1cn[nH]c1 | 294.443 | 86.0534 | 1.8816 | 4 | 2 |
O=C1[C@H](CN2C[C@H](O)[C@@H]3COC[C@@H]32)CCCC12CCC2 | 2,158,413,252 | YFWKZXIEHGRSHB-CRWXNKLISA-N | 279.38 | 1.217 | 0 | 10 | CDAE | null | O=C1[C@H](CN2C[C@H](O)[C@@H]3COC[C@@H]32)CCCC12CCC2 | true | CC1CC(CC2CCCC3(CCC3)C2C)C2CCCC12 | O=C1C(CN2CCC3COCC32)CCCC12CCC2 | 279.38 | 74.3088 | 1.2174 | 4 | 1 |
COc1cc(F)c(F)cc1[C@H](O)C[C@H]1C[C@H]1CN | 2,314,297,775 | KESSERJLLNBABS-RGNHYFCHSA-N | 257.28 | 1.992 | 0 | 10 | CDAE | null | COc1cc(F)c(F)cc1[C@H](O)C[C@H]1C[C@H]1CN | true | CCC1CC1CC(C)C1CC(C)C(C)CC1CC | c1ccc(CCC2CC2)cc1 | 257.28 | 63.1382 | 1.9917 | 3 | 2 |
CCCN[C@H]1COCCN(C(=O)C2(CCOC)CC2)C1 | 2,157,970,190 | QJDYIDYJQXPCHH-CYBMUJFWSA-N | 284.4 | 1.03 | 0 | 10 | CDAE | null | CCCN[C@H]1COCCN(C(=O)C2(CCOC)CC2)C1 | true | CCCCC1CCCCC(C(C)C2(CCCC)CC2)C1 | O=C(C1CC1)N1CCCOCC1 | 284.4 | 77.6407 | 1.0301 | 4 | 1 |
NCc1c(F)cccc1S(=O)(=O)N[C@@H]1C2C[C@@H]3C1[C@@H]3C2 | 1,916,942,204 | IDTNTDZXRPQIHR-GRLFGMCBSA-N | 296.367 | 1.217 | 0 | 10 | CDAE | null | NCc1c(F)cccc1S(=O)(=O)N[C@@H]1C2C[C@@H]3C1[C@@H]3C2 | true | CCC1C(C)CCCC1C(C)(C)CC1C2CC3C(C2)C13 | O=S(=O)(NC1C2CC3C(C2)C31)c1ccccc1 | 296.367 | 71.5949 | 1.2171 | 3 | 2 |
O=C(O)c1cc(CN2CCO[C@@H](C(F)(F)F)C2)ccn1 | 698,715,954 | FWMMNDNHVFRRDU-SNVBAGLBSA-N | 290.241 | 1.543 | 0 | 10 | CDAE | null | O=C(O)c1cc(CN2CCO[C@@H](C(F)(F)F)C2)ccn1 | true | CC(C)C1CCCC(CC2CCCC(C(C)(C)C)C2)C1 | c1cc(CN2CCOCC2)ccn1 | 290.241 | 62.2683 | 1.5429 | 4 | 1 |
CC(C)c1nn(C)cc1C(=O)[C@]1(O)CCCCNC1 | 2,116,688,563 | MXNPFKIJIVZNQQ-AWEZNQCLSA-N | 265.357 | 1.231 | 0 | 10 | CDAE | null | CC(C)c1nn(C)cc1C(=O)[C@]1(O)CCCCNC1 | true | CC1CC(C(C)C)C(C(C)C2(C)CCCCCC2)C1 | O=C(c1cn[nH]c1)C1CCCCNC1 | 265.357 | 73.298 | 1.2308 | 5 | 2 |
C[C@@H](NC(=O)c1ccncc1C(=O)O)c1ccoc1 | 2,104,187,897 | KBPINKFFKXHHJD-MRVPVSSYSA-N | 260.249 | 1.864 | 0 | 10 | CDAE | null | C[C@@H](NC(=O)c1ccncc1C(=O)O)c1ccoc1 | true | CC(C)C1CCCCC1C(C)CC(C)C1CCCC1 | O=C(NCc1ccoc1)c1ccncc1 | 260.249 | 65.7855 | 1.8638 | 4 | 2 |
CC(C)N[C@](C)(CN1CC[C@@H](C(C)(F)F)C1)C(N)=O | 2,103,862,733 | DGXBEJSPRDMEBW-ZYHUDNBSSA-N | 277.359 | 1.206 | 0 | 10 | CDAE | null | CC(C)N[C@](C)(CN1CC[C@@H](C(C)(F)F)C1)C(N)=O | true | CC(C)CC(C)(CC1CCC(C(C)(C)C)C1)C(C)C | C1CCNC1 | 277.359 | 71.0391 | 1.2055 | 3 | 2 |
CNCc1cnc(N(CC2CC2)C2COC2)cc1C | 1,879,160,457 | XOOXDJDFLNQJLK-UHFFFAOYSA-N | 261.369 | 1.725 | 0 | 10 | CDAE | null | CNCc1cnc(N(CC2CC2)C2COC2)cc1C | true | CCCC1CCC(C(CC2CC2)C2CCC2)CC1C | c1ccc(N(CC2CC2)C2COC2)nc1 | 261.369 | 76.4147 | 1.72462 | 4 | 1 |
COC(=O)[C@H]1CC[C@H](NC(=O)C(F)(F)F)CC1 | 1,923,859,383 | YZPGQWUQSJGAOD-LJGSYFOKSA-N | 253.22 | 1.397 | 0 | 10 | CDAE | null | COC(=O)[C@H]1CC[C@H](NC(=O)C(F)(F)F)CC1 | true | CCC(C)C1CCC(CC(C)C(C)(C)C)CC1 | C1CCCCC1 | 253.22 | 51.9597 | 1.3967 | 3 | 1 |
CNC(=O)c1cccc(C(=O)NC[C@@]2(C)CC2(F)F)c1 | 618,605,283 | MFEFBLZXLJTVIU-CYBMUJFWSA-N | 282.29 | 1.821 | 0 | 10 | CDAE | null | CNC(=O)c1cccc(C(=O)NC[C@@]2(C)CC2(F)F)c1 | true | CCC(C)C1CCCC(C(C)CCC2(C)CC2(C)C)C1 | O=C(NCC1CC1)c1ccccc1 | 282.29 | 69.8364 | 1.8213 | 2 | 2 |
CN1C[C@@H](NC(=O)c2nc3ccccc3s2)CCC1=O | 123,794,948 | ANVZJLKQVAODBK-VIFPVBQESA-N | 289.36 | 1.647 | 0 | 10 | CDAE | null | CN1C[C@@H](NC(=O)c2nc3ccccc3s2)CCC1=O | true | CC1CCC(CC(C)C2CC3CCCCC3C2)CC1C | O=C1CCC(NC(=O)c2nc3ccccc3s2)CN1 | 289.36 | 77.7452 | 1.6469 | 4 | 1 |
CN[C@H](c1cccc(F)c1F)[C@@]1(O)COC2(COC2)C1 | 2,286,273,396 | XPEDBIZCYUUHJY-OCCSQVGLSA-N | 285.29 | 1.146 | 0 | 10 | CDAE | null | CN[C@H](c1cccc(F)c1F)[C@@]1(O)COC2(COC2)C1 | true | CCC(C1CCCC(C)C1C)C1(C)CCC2(CCC2)C1 | c1ccc(CC2COC3(COC3)C2)cc1 | 285.29 | 67.2275 | 1.1457 | 4 | 2 |
O=C(CC[C@@H]1CCNC1)N1CCC[C@@H]1COC(F)F | 1,972,500,415 | HVMJVJHAEWXZFY-GHMZBOCLSA-N | 276.327 | 1.606 | 0 | 10 | CDAE | null | O=C(CC[C@@H]1CCNC1)N1CCC[C@@H]1COC(F)F | true | CC(C)CCC1CCCC1C(C)CCC1CCCC1 | O=C(CCC1CCNC1)N1CCCC1 | 276.327 | 66.9017 | 1.6063 | 3 | 1 |
O=C(O)C[C@H]1CCN(C(=O)N[C@@H]2[C@H]3CCC(F)(F)[C@H]32)C1 | 2,170,817,502 | GYJOFKGNLDLFEK-JZSSXWJLSA-N | 288.294 | 1.536 | 0 | 10 | CDAE | null | O=C(O)C[C@H]1CCN(C(=O)N[C@@H]2[C@H]3CCC(F)(F)[C@H]32)C1 | true | CC(C)CC1CCC(C(C)CC2C3CCC(C)(C)C32)C1 | O=C(NC1C2CCCC21)N1CCCC1 | 288.294 | 65.4135 | 1.5363 | 2 | 2 |
CCCC[C@]1(C)NC(=O)N(CC(=O)c2ccco2)C1=O | 47,818,918 | QBKCYHHSZRYNFE-AWEZNQCLSA-N | 278.308 | 1.963 | 0 | 10 | CDAE | null | CCCC[C@]1(C)NC(=O)N(CC(=O)c2ccco2)C1=O | true | CCCCC1(C)CC(C)C(CC(C)C2CCCC2)C1C | O=C(CN1C(=O)CNC1=O)c1ccco1 | 278.308 | 71.2132 | 1.963 | 4 | 1 |
CCc1nnc2sc(CC3(N)CCCC3)nn12 | 133,401,475 | ZNQUCXJDMUFZBV-UHFFFAOYSA-N | 251.359 | 1.562 | 0 | 10 | CDAE | null | CCc1nnc2sc(CC3(N)CCCC3)nn12 | true | CCC1CCC2CC(CC3(C)CCCC3)CC12 | c1nnc2sc(CC3CCCC3)nn12 | 251.359 | 67.1274 | 1.5622 | 6 | 1 |
C[C@H]1CN([C@@H](C)[C@@H]2C[C@H]3CC[C@H]2O3)[C@H](C(=O)O)CO1 | 2,136,357,698 | NHUUTRJJYBUNPU-DIURFFJMSA-N | 269.341 | 1.116 | 0 | 10 | CDAE | null | C[C@H]1CN([C@@H](C)[C@@H]2C[C@H]3CC[C@H]2O3)[C@H](C(=O)O)CO1 | true | CC1CCC(C(C)C)C(C(C)C2CC3CCC2C3)C1 | C1CN(CC2CC3CCC2O3)CCO1 | 269.341 | 69.0078 | 1.1163 | 4 | 1 |
CO[C@@H](C)C(=O)Nc1cnc2cc(C(=O)O)ccn12 | 2,065,162,316 | ANHWFAIFDGBGFU-ZETCQYMHSA-N | 263.253 | 1.006 | 0 | 10 | CDAE | null | CO[C@@H](C)C(=O)Nc1cnc2cc(C(=O)O)ccn12 | true | CCC(C)C(C)CC1CCC2CC(C(C)C)CCC12 | c1ccn2ccnc2c1 | 263.253 | 67.252 | 1.0059 | 5 | 2 |
O=C(c1cc[nH]c1)N1CCN(Cc2nccs2)CC1 | 1,365,691,117 | FTPFVWOXHYLDBW-UHFFFAOYSA-N | 276.365 | 1.429 | 0 | 10 | CDAE | null | O=C(c1cc[nH]c1)N1CCN(Cc2nccs2)CC1 | true | CC(C1CCCC1)C1CCC(CC2CCCC2)CC1 | O=C(c1cc[nH]c1)N1CCN(Cc2nccs2)CC1 | 276.365 | 74.0872 | 1.4292 | 4 | 1 |
CCO[C@@H]1C[C@@](N)(C(=O)N[C@@H](C)CCCCO)C1(C)C | 398,425,067 | HQSDEVFTLNDHKA-YWPYICTPSA-N | 286.416 | 1.186 | 0 | 10 | CDAE | null | CCO[C@@H]1C[C@@](N)(C(=O)N[C@@H](C)CCCCO)C1(C)C | true | CCCCCC(C)CC(C)C1(C)CC(CCC)C1(C)C | C1CCC1 | 286.416 | 79.2719 | 1.1862 | 4 | 3 |
C[C@H]1C(=O)N(C)CN1C(=O)N[C@H](C)CC(F)(F)F | 645,324,439 | ACSBJSVBJAPVTB-RQJHMYQMSA-N | 267.251 | 1.157 | 0 | 10 | CDAE | null | C[C@H](CC(F)(F)F)NC(=O)N1CN(C)C(=O)[C@@H]1C | false | CC(CC(C)C1CC(C)C(C)C1C)CC(C)(C)C | O=C1CNCN1 | 267.251 | 57.6037 | 1.1569 | 2 | 1 |
CN[C@H]1CCCN(c2cc(C(F)(F)F)ncc2N)C1 | 1,876,315,139 | KQMWCXAWKJRMFQ-QMMMGPOBSA-N | 274.29 | 1.871 | 0 | 10 | CDAE | null | CN[C@H]1CCCN(c2cc(C(F)(F)F)ncc2N)C1 | true | CCC1CCCC(C2CC(C(C)(C)C)CCC2C)C1 | c1cc(N2CCCCC2)ccn1 | 274.29 | 67.9461 | 1.8708 | 4 | 2 |
CCOC[C@H](C)NC(=O)NC[C@@H](O)Cc1cccc(F)c1 | 454,834,521 | KEISDTZNOUJERG-FZMZJTMJSA-N | 298.358 | 1.453 | 0 | 10 | CDAE | null | CCOC[C@H](C)NC(=O)NC[C@@H](O)Cc1cccc(F)c1 | true | CCCCC(C)CC(C)CCC(C)CC1CCCC(C)C1 | c1ccccc1 | 298.358 | 78.6002 | 1.4533 | 3 | 3 |
CCOCC(=O)COC(=O)/C=C/c1cncc(C)c1 | 777,064,459 | AEXXZGSWGFYEFM-SNAWJCMRSA-N | 263.293 | 1.552 | 0 | 10 | CDAE | null | CCOCC(=O)COC(=O)/C=C/c1cncc(C)c1 | true | CCCCC(C)CCC(C)CCC1CCCC(C)C1 | c1ccncc1 | 263.293 | 70.467 | 1.55202 | 5 | 0 |
O=C(O)[C@@H]1C[C@]12C[C@@H]2N[C@H]1C[C@H]2CCCCN2C1 | 2,256,217,535 | YHJYNLDXJWDHQD-ZUDIRPEPSA-N | 250.342 | 1.066 | 0 | 10 | CDAE | null | O=C(O)[C@@H]1C[C@]12C[C@@H]2N[C@H]1C[C@H]2CCCCN2C1 | true | CC(C)C1CC12CC2CC1CC2CCCCC2C1 | C1CCN2CC(NC3CC34CC4)CC2C1 | 250.342 | 67.3335 | 1.066 | 3 | 2 |
FC1(F)[C@@H]2COC[C@@]21CNCCC[C@@H]1CCCCN1 | 2,105,573,052 | XYCAGZBAYCLKDZ-XQQFMLRXSA-N | 274.355 | 1.78 | 0 | 10 | CDAE | null | FC1(F)[C@@H]2COC[C@@]21CNCCC[C@@H]1CCCCN1 | true | CC1(C)C2CCCC21CCCCCC1CCCCC1 | C1CCC(CCCNCC23COCC2C3)NC1 | 274.355 | 69.4344 | 1.78 | 3 | 2 |
C[C@@H]1C[C@]1(F)CNC(=O)N1CCCCC[C@H]1C(=O)O | 2,141,380,484 | UGNOTHPCCKDCSP-NRUUGDAUSA-N | 272.32 | 1.773 | 0 | 10 | CDAE | null | C[C@@H]1C[C@]1(F)CNC(=O)N1CCCCC[C@H]1C(=O)O | true | CC(C)C1CCCCCC1C(C)CCC1(C)CC1C | O=C(NCC1CC1)N1CCCCCC1 | 272.32 | 67.6165 | 1.7733 | 2 | 2 |
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