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@@H]1CCC[C@@H]1CNC(=O)C1=C(F)CNCC1 | 2,111,698,029 | UQYSMRXCJVBGFB-ZWNOBZJWSA-N | 269.364 | 1.05 | 0 | 10 | CDAE | null | CN(C)[C@@H]1CCC[C@@H]1CNC(=O)C1=C(F)CNCC1 | true | CC(C)C1CCCC1CCC(C)C1CCCCC1C | O=C(NCC1CCCC1)C1=CCNCC1 | 269.364 | 73.4464 | 1.0498 | 3 | 2 |
CCCNc1cc(N2CC3(CCC(=O)N3)C2)nc(C)n1 | 2,238,036,624 | SEQPBLJHESLCEI-UHFFFAOYSA-N | 275.356 | 1.076 | 0 | 10 | CDAE | null | CCCNc1cc(N2CC3(CCC(=O)N3)C2)nc(C)n1 | true | CCCCC1CC(C)CC(C2CC3(CCC(C)C3)C2)C1 | O=C1CCC2(CN(c3ccncn3)C2)N1 | 275.356 | 77.8704 | 1.07572 | 5 | 2 |
COCc1ccc(CNCCN[C@H]2CCOC2)s1 | 2,319,509,212 | XZQJHBGCQXNUOO-NSHDSACASA-N | 270.398 | 1.363 | 0 | 10 | CDAE | null | COCc1ccc(CNCCN[C@H]2CCOC2)s1 | true | CCCC1CCC(CCCCCC2CCCC2)C1 | c1csc(CNCCNC2CCOC2)c1 | 270.398 | 73.9654 | 1.3626 | 5 | 2 |
C[C@H](C(=O)NC[C@@H]1CCCC[C@H]1CN)[C@@H]1CCCO1 | 720,528,252 | REUFLFXKMFSLJW-XUXIUFHCSA-N | 268.401 | 1.683 | 0 | 10 | CDAE | null | C[C@H](C(=O)NC[C@@H]1CCCC[C@H]1CN)[C@@H]1CCCO1 | true | CCC1CCCCC1CCC(C)C(C)C1CCCC1 | O=C(CC1CCCO1)NCC1CCCCC1 | 268.401 | 75.6501 | 1.6828 | 3 | 2 |
CN(C1CC2(COC2)C1)C1(C(=O)O)CC(C(F)F)C1 | 2,347,472,680 | CITSYBOEJWCBTK-UHFFFAOYSA-N | 275.295 | 1.596 | 0 | 10 | CDAE | null | CN(C1CC2(COC2)C1)C1(C(=O)O)CC(C(F)F)C1 | true | CC(C)C1CC(C(C)C)(C(C)C2CC3(CCC3)C2)C1 | C1CC(NC2CC3(COC3)C2)C1 | 275.295 | 63.1318 | 1.5957 | 3 | 1 |
COC(=O)[C@@H](C)NC1CC2(C1)C[C@@H]2C(F)(F)F | 2,025,071,069 | HSOOWFJAQKTJIN-YQXFOVADSA-N | 251.248 | 1.869 | 0 | 10 | CDAE | null | COC(=O)[C@@H](C)NC1CC2(C1)C[C@@H]2C(F)(F)F | true | CCC(C)C(C)CC1CC2(C1)CC2C(C)(C)C | C1CC2(C1)CC2 | 251.248 | 54.2307 | 1.8685 | 3 | 1 |
CC(C)(C)n1cc([C@H](N)[C@]2(O)CC[C@@]23CCCO3)cn1 | 2,160,725,860 | OZGHXNPWIKRZHE-AEGPPILISA-N | 279.384 | 1.712 | 0 | 10 | CDAE | null | CC(C)(C)n1cc([C@H](N)[C@]2(O)CC[C@@]23CCCO3)cn1 | true | CC(C1CCC(C(C)(C)C)C1)C1(C)CCC12CCCC2 | c1n[nH]cc1CC1CCC12CCCO2 | 279.384 | 76.2522 | 1.712 | 5 | 2 |
CCCN[C@@H]1CCN(Cc2[nH]cnc2C)C[C@@H]1OCC | 1,912,936,226 | NZPYPGSCDLBTIS-HIFRSBDPSA-N | 280.416 | 1.697 | 0 | 10 | CDAE | null | CCCN[C@@H]1CCN(Cc2[nH]cnc2C)C[C@@H]1OCC | true | CCCCC1CCC(CC2CCCC2C)CC1CCC | c1ncc(CN2CCCCC2)[nH]1 | 280.416 | 80.7144 | 1.69712 | 4 | 2 |
CCOC(=O)[C@H](CN)c1ccc(OC)cc1OCC | 260,349,256 | XENMERQPBMBVFS-GFCCVEGCSA-N | 267.325 | 1.699 | 0 | 10 | CDAE | null | CCOC(=O)[C@H](CN)c1ccc(OC)cc1OCC | true | CCCC(C)C(CC)C1CCC(CC)CC1CCC | c1ccccc1 | 267.325 | 72.5914 | 1.6993 | 5 | 1 |
CCn1ccnc1SCC1CC(CO)(NC2CC2)C1 | 2,111,494,199 | IAGVJDNZFWSTPV-UHFFFAOYSA-N | 281.425 | 1.888 | 0 | 10 | CDAE | null | CCn1ccnc1SCC1CC(CO)(NC2CC2)C1 | true | CCC1CCCC1CCC1CC(CC)(CC2CC2)C1 | c1c[nH]c(SCC2CC(NC3CC3)C2)n1 | 281.425 | 77.3235 | 1.8882 | 5 | 2 |
CC1(C)CCCC[C@@]1(CN)N1CCn2cnnc2C1 | 94,281,287 | RSUWCVPBVBIOTL-AWEZNQCLSA-N | 263.389 | 1.391 | 0 | 10 | CDAE | null | CC1(C)CCCC[C@@]1(CN)N1CCn2cnnc2C1 | true | CCC1(C2CCC3CCCC3C2)CCCCC1(C)C | c1nnc2n1CCN(C1CCCCC1)C2 | 263.389 | 74.4664 | 1.3914 | 5 | 1 |
Nc1noc2cc(CNC(=O)c3cccc(CO)c3)ccc12 | 1,639,554,115 | GOPRFEGWLLDOBK-UHFFFAOYSA-N | 297.314 | 1.832 | 0 | 10 | CDAE | null | Nc1noc2cc(CNC(=O)c3cccc(CO)c3)ccc12 | true | CCC1CCCC(C(C)CCC2CCC3C(C)CCC3C2)C1 | O=C(NCc1ccc2cnoc2c1)c1ccccc1 | 297.314 | 81.9564 | 1.8323 | 5 | 3 |
CCC1(C[C@@H](OCC(=O)O)[C@@]2(OC)CCOC2)CC1 | 2,275,904,256 | MLWTWVGNOCQVKP-BXUZGUMPSA-N | 272.341 | 1.842 | 0 | 10 | CDAE | null | CCC1(C[C@@H](OCC(=O)O)[C@@]2(OC)CCOC2)CC1 | true | CCC1(CC(CCC(C)C)C2(CC)CCCC2)CC1 | C1CC(CCC2CC2)CO1 | 272.341 | 69.1268 | 1.842 | 4 | 1 |
CC(C)(C)[C@H]1CC[C@H]1CNS(=O)(=O)CCCO | 2,303,387,564 | XKJHPTCQXKQXKZ-QWRGUYRKSA-N | 263.403 | 1.361 | 0 | 10 | CDAE | null | CC(C)(C)[C@H]1CC[C@H]1CNS(=O)(=O)CCCO | true | CCCCC(C)(C)CCC1CCC1C(C)(C)C | C1CCC1 | 263.403 | 69.1613 | 1.3605 | 3 | 2 |
CCCOC1CN([C@]2(C(=O)O)CC[C@H](OC)C2)C1 | 2,323,413,676 | JAOBUYSCVFALOZ-GXFFZTMASA-N | 257.33 | 1.12 | 0 | 10 | CDAE | null | CCCOC1CN([C@]2(C(=O)O)CC[C@H](OC)C2)C1 | true | CCCCC1CC(C2(C(C)C)CCC(CC)C2)C1 | C1CCC(N2CCC2)C1 | 257.33 | 66.6188 | 1.1195 | 4 | 1 |
CCN(C(=O)[C@@H]1C[C@H](C)C[C@@H](N)C1)[C@@H](C)CN(C)C | 232,267,817 | SGVKGNKURWZUOO-IGQOVBAYSA-N | 269.433 | 1.549 | 0 | 10 | CDAE | null | CCN(C(=O)[C@@H]1C[C@H](C)C[C@@H](N)C1)[C@@H](C)CN(C)C | true | CCC(C(C)CC(C)C)C(C)C1CC(C)CC(C)C1 | C1CCCCC1 | 269.433 | 79.8834 | 1.5485 | 3 | 1 |
CN(C(=O)[C@@H]1CC(C)(C)CN1)[C@@H]1CC[C@]12CCCO2 | 2,104,362,167 | UDBAXWPKDMSZIT-YWPYICTPSA-N | 266.385 | 1.545 | 0 | 10 | CDAE | null | CN(C(=O)[C@@H]1CC(C)(C)CN1)[C@@H]1CC[C@]12CCCO2 | true | CC(C1CCC(C)(C)C1)C(C)C1CCC12CCCC2 | O=C(NC1CCC12CCCO2)C1CCCN1 | 266.385 | 73.8977 | 1.5445 | 3 | 1 |
Cc1cc(NC(=O)[C@H]2CC[C@@H](O)CN2)c(Cl)cc1F | 2,264,559,078 | KLSVVPYUGKEGFG-LDYMZIIASA-N | 286.734 | 1.839 | 0 | 10 | CDAE | null | Cc1cc(NC(=O)[C@H]2CC[C@@H](O)CN2)c(Cl)cc1F | true | CC1CCC(C(C)CC2CC(C)C(C)CC2C)CC1 | O=C(Nc1ccccc1)C1CCCCN1 | 286.734 | 71.8082 | 1.83892 | 3 | 3 |
Nc1cnc(NC[C@@H]2CNCCC2(F)F)c(C(=O)O)c1 | 2,191,730,859 | KHNYETWAHLFXIK-ZETCQYMHSA-N | 286.282 | 1.019 | 0 | 10 | CDAE | null | Nc1cnc(NC[C@@H]2CNCCC2(F)F)c(C(=O)O)c1 | true | CC1CCC(CCC2CCCCC2(C)C)C(C(C)C)C1 | c1ccc(NCC2CCCNC2)nc1 | 286.282 | 70.0221 | 1.0187 | 5 | 4 |
CCCNCc1c(C)nn(C)c1-c1ncncc1F | 2,229,722,995 | QNXJASNTMAMEQL-UHFFFAOYSA-N | 263.32 | 1.824 | 0 | 10 | CDAE | null | CCCNCc1c(C)nn(C)c1-c1ncncc1F | true | CCCCCC1C(C)CC(C)C1C1CCCCC1C | c1cc(-c2ccn[nH]2)ncn1 | 263.32 | 70.9267 | 1.82422 | 5 | 1 |
NCc1ccc(CN2CCC[C@@]23CC[S@@](=O)C3)o1 | 2,040,660,694 | IOMDAIBBYVTHJF-SCLBCKFNSA-N | 268.382 | 1.225 | 0 | 10 | CDAE | null | NCc1ccc(CN2CCC[C@@]23CC[S@@](=O)C3)o1 | true | CCC1CCC(CC2CCCC23CCC(C)C3)C1 | O=S1CCC2(CCCN2Cc2ccco2)C1 | 268.382 | 71.4678 | 1.2253 | 4 | 1 |
C[C@@H]1CCN(CC(=O)N2CCCC[C@H]2C)[C@H]1C(=O)O | 299,952,094 | DZZSBTQIRPIYQD-NQBHXWOUSA-N | 268.357 | 1.182 | 0 | 10 | CDAE | null | C[C@@H]1CCN(CC(=O)N2CCCC[C@H]2C)[C@H]1C(=O)O | true | CC(C)C1C(C)CCC1CC(C)C1CCCCC1C | O=C(CN1CCCC1)N1CCCCC1 | 268.357 | 71.8038 | 1.1824 | 3 | 1 |
N[C@H](CC[C@@H]1CCCC1(F)F)[C@@]1(O)COC2(COC2)C1 | 2,286,293,315 | QIANCVMFTWMKPR-LOWVWBTDSA-N | 291.338 | 1.45 | 0 | 10 | CDAE | null | N[C@H](CC[C@@H]1CCCC1(F)F)[C@@]1(O)COC2(COC2)C1 | true | CC(CCC1CCCC1(C)C)C1(C)CCC2(CCC2)C1 | C1CCC(CCCC2COC3(COC3)C2)C1 | 291.338 | 68.5662 | 1.4497 | 4 | 2 |
CO[C@@H]1CC(NC[C@@H]2C[C@H](N)C2(C)C)C[C@H]1OC | 2,071,987,547 | AAXSFNIWWIUHLY-SQNXGDPESA-N | 256.39 | 1.142 | 0 | 10 | CDAE | null | CO[C@@H]1CC(NC[C@@H]2C[C@H](N)C2(C)C)C[C@H]1OC | true | CCC1CC(CCC2CC(C)C2(C)C)CC1CC | C1CC(CNC2CCCC2)C1 | 256.39 | 72.4821 | 1.1418 | 4 | 2 |
CC(C)=C(F)CNC(=O)[C@]12CCCO[C@@H]1CNC2 | 2,221,344,295 | ZQMYVYKLNUNXMO-YPMHNXCESA-N | 256.321 | 1.135 | 0 | 10 | CDAE | null | CC(C)=C(F)CNC(=O)[C@]12CCCO[C@@H]1CNC2 | true | CC(C)C(C)CCC(C)C12CCCCC1CCC2 | C1COC2CNCC2C1 | 256.321 | 66.7684 | 1.1346 | 3 | 2 |
CN1CCC2(CC1)CCN(CCCc1cnn(C)c1)C2 | 1,969,838,489 | CXDHBYVYXXRFMR-UHFFFAOYSA-N | 276.428 | 1.77 | 0 | 10 | CDAE | null | CN1CCC2(CC1)CCN(CCCc1cnn(C)c1)C2 | true | CC1CCC2(CC1)CCC(CCCC1CCC(C)C1)C2 | c1n[nH]cc1CCCN1CCC2(CCNCC2)C1 | 276.428 | 81.75 | 1.7704 | 4 | 0 |
Cn1nc(Br)c(C(=O)N2C[C@H]3CC=C[C@H]2C3)n1 | 1,974,396,537 | HPWSQYGTQOJSAR-YUMQZZPRSA-N | 297.156 | 1.368 | 0 | 10 | CDAE | null | Cn1nc(Br)c(C(=O)N2C[C@H]3CC=C[C@H]2C3)n1 | true | CC1CC(C)C(C(C)C2CC3CCCC2C3)C1 | O=C(c1cn[nH]n1)N1CC2CC=CC1C2 | 297.156 | 65.3915 | 1.3682 | 4 | 0 |
Cc1nc(C(N)=S)cc(-n2cnc(C3CCC3)n2)n1 | 2,094,984,243 | XRIICNBJKDKYHE-UHFFFAOYSA-N | 274.353 | 1.267 | 0 | 10 | CDAE | null | Cc1nc(C(N)=S)cc(-n2cnc(C3CCC3)n2)n1 | true | CC1CC(C(C)C)CC(C2CCC(C3CCC3)C2)C1 | c1cc(-n2cnc(C3CCC3)n2)ncn1 | 274.353 | 74.1654 | 1.26742 | 6 | 1 |
C[C@@H]1CNCC[C@@]1(OCC(=O)O)c1cccnc1 | 2,261,746,594 | ZWMDKMZBJCUZJT-MFKMUULPSA-N | 250.298 | 1.008 | 0 | 10 | CDAE | null | C[C@@H]1CNCC[C@@]1(OCC(=O)O)c1cccnc1 | true | CC(C)CCC1(C2CCCCC2)CCCCC1C | c1cncc(C2CCNCC2)c1 | 250.298 | 66.1535 | 1.0075 | 4 | 2 |
C[C@]1(N)CCCC[C@H]1C(=O)N1CCC[C@H](CO)CC1 | 1,964,379,396 | XCXUAMAPCYXQPT-YDHLFZDLSA-N | 268.401 | 1.515 | 0 | 10 | CDAE | null | C[C@]1(N)CCCC[C@H]1C(=O)N1CCC[C@H](CO)CC1 | true | CCC1CCCC(C(C)C2CCCCC2(C)C)CC1 | O=C(C1CCCCC1)N1CCCCCC1 | 268.401 | 75.5572 | 1.515 | 3 | 2 |
CC(C)(C)S(=O)(=O)CCC[C@H](N)[C@]1(O)CCSC1 | 2,031,148,563 | LVWJOPBTXCSCCK-JQWIXIFHSA-N | 295.47 | 1.175 | 0 | 10 | CDAE | null | CC(C)(C)S(=O)(=O)CCC[C@H](N)[C@]1(O)CCSC1 | true | CC(CCCC(C)(C)C(C)(C)C)C1(C)CCCC1 | C1CCSC1 | 295.47 | 77.641 | 1.1752 | 5 | 2 |
COCCOC[C@H](CN)N(C)C1CCC2(CCO2)CC1 | 2,235,545,778 | CLJXQFAARDTHBU-SLTAFYQDSA-N | 286.416 | 1.01 | 0 | 10 | CDAE | null | COCCOC[C@H](CN)N(C)C1CCC2(CCO2)CC1 | true | CCCCCCC(CC)C(C)C1CCC2(CCC2)CC1 | C1CCC2(CC1)CCO2 | 286.416 | 78.8564 | 1.0102 | 5 | 1 |
C[C@H](CNC1(CCOCc2ccccc2)CC1)C(N)=O | 1,928,746,974 | QJAWCQSRCKKTCT-CYBMUJFWSA-N | 276.38 | 1.837 | 0 | 10 | CDAE | null | C[C@H](CNC1(CCOCc2ccccc2)CC1)C(N)=O | true | CC(C)C(C)CCC1(CCCCC2CCCCC2)CC1 | c1ccc(COCCC2CC2)cc1 | 276.38 | 79.0411 | 1.8369 | 3 | 2 |
C[C@@]1(N)CCC[C@@H]1C(=O)N1C[C@H]2C(N3CCCC3)[C@@H]2C1 | 2,353,978,840 | VLFXSNAPWSKZDJ-BRXULGCHSA-N | 277.412 | 1.057 | 0 | 10 | CDAE | null | C[C@@]1(N)CCC[C@@H]1C(=O)N1C[C@H]2C(N3CCCC3)[C@@H]2C1 | true | CC(C1CC2C(C1)C2C1CCCC1)C1CCCC1(C)C | O=C(C1CCCC1)N1CC2C(C1)C2N1CCCC1 | 277.412 | 78.0884 | 1.0565 | 3 | 1 |
COC[C@@]12C[C@H]1CN(c1ncc(Br)cc1N)C2 | 2,001,053,433 | XVPAQFKWJZOLOD-UFBFGSQYSA-N | 298.184 | 1.899 | 0 | 10 | CDAE | null | COC[C@@]12C[C@H]1CN(c1ncc(Br)cc1N)C2 | true | CCCC12CC(C3CCC(C)CC3C)CC1C2 | c1ccc(N2CC3CC3C2)nc1 | 298.184 | 70.9784 | 1.899 | 4 | 1 |
COC(=O)NC[C@H]1CCN1C(=O)c1ccc(F)c(C)c1 | 2,187,286,357 | QJJPPLBGEXJWRY-LLVKDONJSA-N | 280.299 | 1.705 | 0 | 10 | CDAE | null | COC(=O)NC[C@H]1CCN1C(=O)c1ccc(F)c(C)c1 | true | CCC(C)CCC1CCC1C(C)C1CCC(C)C(C)C1 | O=C(c1ccccc1)N1CCC1 | 280.299 | 70.9862 | 1.70462 | 3 | 1 |
CC(=O)CCCNS(=O)(=O)c1c(C)cccc1C | 2,034,974,874 | RCYSQAHKNCXQFE-UHFFFAOYSA-N | 269.366 | 1.951 | 0 | 10 | CDAE | null | CC(=O)CCCNS(=O)(=O)c1c(C)cccc1C | true | CC(C)CCCCC(C)(C)C1C(C)CCCC1C | c1ccccc1 | 269.366 | 71.0195 | 1.95094 | 3 | 1 |
C[C@H](O)[C@@H]1CCCN1[C@H](C)C(=O)Nc1cccc(N)c1 | 2,193,587,455 | WMUSXRIOERXCJV-SUNKGSAMSA-N | 277.368 | 1.441 | 0 | 10 | CDAE | null | C[C@H](O)[C@@H]1CCCN1[C@H](C)C(=O)Nc1cccc(N)c1 | true | CC1CCCC(CC(C)C(C)C2CCCC2C(C)C)C1 | O=C(CN1CCCC1)Nc1ccccc1 | 277.368 | 80.3549 | 1.441 | 4 | 3 |
CN[C@@H](CC(C)(C)CS(C)(=O)=O)c1cncnc1 | 693,475,018 | QCSFYKSUMYCMML-NSHDSACASA-N | 271.386 | 1.198 | 0 | 10 | CDAE | null | CN[C@@H](CC(C)(C)CS(C)(=O)=O)c1cncnc1 | true | CCC(CC(C)(C)CC(C)(C)C)C1CCCCC1 | c1cncnc1 | 271.386 | 71.9415 | 1.198 | 5 | 1 |
Cn1nc(CNC(=O)CCC[C@@H]2CCNC2)cc1Cl | 2,278,663,800 | ZBKKEHPHRVMFJX-SNVBAGLBSA-N | 284.791 | 1.47 | 0 | 10 | CDAE | null | Cn1nc(CNC(=O)CCC[C@@H]2CCNC2)cc1Cl | true | CC(CCCC1CCCC1)CCC1CC(C)C(C)C1 | O=C(CCCC1CCNC1)NCc1cc[nH]n1 | 284.791 | 74.8924 | 1.4695 | 4 | 2 |
CCCCNc1ncnc(NCCCn2ccnc2)c1N | 40,706,747 | HPTYBDISOVLASL-UHFFFAOYSA-N | 289.387 | 1.97 | 0 | 10 | CDAE | null | CCCCNc1ncnc(NCCCn2ccnc2)c1N | true | CCCCCC1CCCC(CCCCC2CCCC2)C1C | c1cc(NCCCn2ccnc2)ncn1 | 289.387 | 85.1758 | 1.9695 | 7 | 3 |
CC[C@](C)([C@H](C)NC)N1CCC(COCCO)CC1 | 2,111,104,736 | MUGVMFCXXULSBQ-DZGCQCFKSA-N | 272.433 | 1.484 | 0 | 10 | CDAE | null | CC[C@](C)([C@H](C)NC)N1CCC(COCCO)CC1 | true | CCCCCC1CCC(C(C)(CC)C(C)CC)CC1 | C1CCNCC1 | 272.433 | 79.4195 | 1.4839 | 4 | 2 |
CN1CCC2(CC1)CCN([C@H]1CCNCC1(F)F)C2 | 2,338,743,463 | FPKIIJGSOHOASE-LBPRGKRZSA-N | 273.371 | 1.401 | 0 | 10 | CDAE | null | CN1CCC2(CC1)CCN([C@H]1CCNCC1(F)F)C2 | true | CC1CCC2(CC1)CCC(C1CCCCC1(C)C)C2 | C1CC(N2CCC3(CCNCC3)C2)CCN1 | 273.371 | 71.5757 | 1.4013 | 3 | 1 |
Cn1cnc(CCN[C@H]2CCC[C@H]2[C@@H]2CCCCN2)n1 | 148,755,201 | VIBYPCSDMRWSBM-IHRRRGAJSA-N | 277.416 | 1.258 | 0 | 10 | CDAE | null | Cn1cnc(CCN[C@H]2CCC[C@H]2[C@@H]2CCCCN2)n1 | true | CC1CCC(CCCC2CCCC2C2CCCCC2)C1 | c1nc(CCNC2CCCC2C2CCCCN2)n[nH]1 | 277.416 | 79.4804 | 1.258 | 5 | 2 |
CCO[C@@H]1COCC[C@]1(CN)N1CC[C@@H](C)C1(C)C | 2,271,324,218 | MTLYPRDCOWMZOJ-UMVBOHGHSA-N | 270.417 | 1.63 | 0 | 10 | CDAE | null | CCO[C@@H]1COCC[C@]1(CN)N1CC[C@@H](C)C1(C)C | true | CCCC1CCCCC1(CC)C1CCC(C)C1(C)C | C1CCN(C2CCOCC2)C1 | 270.417 | 77.2014 | 1.6297 | 4 | 1 |
CCN1CC[C@H]2CC[C@@H](C1)N2c1nccnc1C(N)=S | 394,333,162 | BYLUAGHNJOCYOV-MNOVXSKESA-N | 291.424 | 1.174 | 0 | 10 | CDAE | null | CCN1CC[C@H]2CC[C@@H](C1)N2c1nccnc1C(N)=S | true | CCC1CCC2CCC(C1)C2C1CCCCC1C(C)C | c1cnc(N2C3CCNCC2CC3)cn1 | 291.424 | 83.9394 | 1.1738 | 5 | 1 |
Cn1ncc(C2CCC2)c1[C@@H](O)[C@@H]1CNCC12CC2 | 715,935,864 | RGXKTIVSJWQHIW-JSGCOSHPSA-N | 261.369 | 1.721 | 0 | 10 | CDAE | null | Cn1ncc(C2CCC2)c1[C@@H](O)[C@@H]1CNCC12CC2 | true | CC1CCC(C2CCC2)C1C(C)C1CCCC12CC2 | c1n[nH]c(CC2CNCC23CC3)c1C1CCC1 | 261.369 | 72.7865 | 1.7206 | 4 | 2 |
O=C(O)[C@@H]1CCN(C(=O)[C@H]2CC[C@@H]3C[C@@H]3C2)[C@@H]2C[C@H]12 | 2,344,016,677 | ULUZJNPXGFQRTH-LREJFELKSA-N | 263.337 | 1.744 | 0 | 10 | CDAE | null | O=C(O)[C@@H]1CCN(C(=O)[C@H]2CC[C@@H]3C[C@@H]3C2)[C@@H]2C[C@@H]21 | false | CC(C)C1CCC(C(C)C2CCC3CC3C2)C2CC12 | O=C(C1CCC2CC2C1)N1CCCC2CC21 | 263.337 | 68.2888 | 1.7442 | 2 | 1 |
CC(F)(F)C[C@@H](NC(=O)C1(C(F)F)CC1)C(=O)O | 1,924,422,503 | PURRLXROELNTKV-RXMQYKEDSA-N | 271.21 | 1.646 | 0 | 10 | CDAE | null | CC(F)(F)C[C@@H](NC(=O)C1(C(F)F)CC1)C(=O)O | true | CC(C)C(CC(C)C1(C(C)C)CC1)CC(C)(C)C | C1CC1 | 271.21 | 52.4755 | 1.6464 | 2 | 2 |
CCNC1CCC(Cn2ccn3nccc3c2=O)CC1 | 2,167,823,516 | VTUWMDBQFWRSNY-UHFFFAOYSA-N | 274.368 | 1.664 | 0 | 10 | CDAE | null | CCNC1CCC(Cn2ccn3nccc3c2=O)CC1 | true | CCCC1CCC(CC2CCC3CCCC3C2C)CC1 | O=c1c2ccnn2ccn1CC1CCCCC1 | 274.368 | 78.8747 | 1.6643 | 5 | 1 |
O=C1C[C@H](C(=O)N2CCCCCO2)CN1Cc1ccco1 | 336,453,121 | KWYZQGPRYNKCKV-LBPRGKRZSA-N | 292.335 | 1.572 | 0 | 10 | CDAE | null | O=C1C[C@H](C(=O)N2CCCCCO2)CN1Cc1ccco1 | true | CC1CC(C(C)C2CCCCCC2)CC1CC1CCCC1 | O=C1CC(C(=O)N2CCCCCO2)CN1Cc1ccco1 | 292.335 | 73.748 | 1.5722 | 4 | 0 |
N[C@@H]1CN([C@H]2COC[C@@H]2CC2CC2)CC(F)(F)C1 | 2,064,311,950 | OVOPRFNNKUMGJC-SRVKXCTJSA-N | 260.328 | 1.47 | 0 | 10 | CDAE | null | N[C@@H]1CN([C@H]2COC[C@@H]2CC2CC2)CC(F)(F)C1 | true | CC1CC(C2CCCC2CC2CC2)CC(C)(C)C1 | C1CCN(C2COCC2CC2CC2)CC1 | 260.328 | 64.5504 | 1.4698 | 3 | 1 |
c1cnn(C2CC(N[C@@H]3C[C@H]4COC[C@H](C4)C3)C2)c1 | 2,141,811,384 | OQZHVFPTHHCPII-UMIUCAKVSA-N | 261.369 | 1.991 | 0 | 10 | CDAE | null | c1cnn(C2CC(N[C@H]3C[C@@H]4COC[C@@H](C4)C3)C2)c1 | false | C1CC2CC(C1)CC(CC1CC(C3CCCC3)C1)C2 | c1cnn(C2CC(NC3CC4COCC(C4)C3)C2)c1 | 261.369 | 72.8597 | 1.9913 | 4 | 1 |
CC(C)c1nnc2n1CCN([C@@H]1CC[C@H](O)[C@H]1C)C2 | 2,122,574,899 | INEFBOMCHABELR-TUAOUCFPSA-N | 264.373 | 1.377 | 0 | 10 | CDAE | null | CC(C)c1nnc2n1CCN([C@@H]1CC[C@H](O)[C@H]1C)C2 | true | CC(C)C1CCC2CC(C3CCC(C)C3C)CCC21 | c1nnc2n1CCN(C1CCCC1)C2 | 264.373 | 72.7138 | 1.3765 | 5 | 1 |
COCCOCCCn1c(S)nnc1-c1cccnc1 | 235,018,881 | IASIAUKGODDQNG-UHFFFAOYSA-N | 294.38 | 1.682 | 0 | 10 | CDAE | null | COCCOCCCn1c(S)nnc1-c1cccnc1 | true | CCCCCCCCC1C(C)CCC1C1CCCCC1 | c1cncc(-c2nnc[nH]2)c1 | 294.38 | 77.817 | 1.6819 | 7 | 1 |
Cc1cc(NN)ncc1CN1C[C@@H]2CCC[C@@H](O)[C@H]2C1 | 2,161,752,988 | RRMNKFAAXMIIAH-FPMFFAJLSA-N | 276.384 | 1.268 | 0 | 10 | CDAE | null | Cc1cc(NN)ncc1CN1C[C@@H]2CCC[C@@H](O)[C@H]2C1 | true | CCC1CCC(CC2CC3CCCC(C)C3C2)C(C)C1 | c1cncc(CN2CC3CCCCC3C2)c1 | 276.384 | 78.8989 | 1.26842 | 5 | 3 |
OCCC1CN(C[C@H]2CCOC3(CCCC3)[C@H]2O)C1 | 2,098,785,210 | IVXOMWWGZOWKHV-KGLIPLIRSA-N | 269.385 | 1.011 | 0 | 10 | CDAE | null | OCCC1CN(C[C@H]2CCOC3(CCCC3)[C@H]2O)C1 | true | CCCC1CC(CC2CCCC3(CCCC3)C2C)C1 | C1CN(CC2CCOC3(CCCC3)C2)C1 | 269.385 | 72.8976 | 1.0108 | 4 | 2 |
C[C@@H]1CNC(=O)C[C@H](N[C@@H](CF)C(F)(F)F)C1 | 2,012,893,627 | DWHRFYJXDFKISM-RNJXMRFFSA-N | 256.243 | 1.391 | 0 | 10 | CDAE | null | C[C@@H]1CNC(=O)C[C@H](N[C@@H](CF)C(F)(F)F)C1 | true | CCC(CC1CC(C)CCC(C)C1)C(C)(C)C | O=C1CCCCCN1 | 256.243 | 54.1494 | 1.3911 | 2 | 2 |
CCOC1(C)CN([C@H](CN)c2ccc3c(c2)COC3)C1 | 2,156,040,290 | FTJPDJQKVKYBHF-OAHLLOKOSA-N | 276.38 | 1.827 | 0 | 10 | CDAE | null | CCOC1(C)CN([C@H](CN)c2ccc3c(c2)COC3)C1 | true | CCCC1(C)CC(C(CC)C2CCC3CCCC3C2)C1 | c1cc2c(cc1CN1CCC1)COC2 | 276.38 | 78.3344 | 1.8274 | 4 | 1 |
COc1ccc(CO[C@](C)(C(=O)O)C(C)(C)N)cc1 | 1,888,677,156 | ZMIPSTOAEOCGMY-CQSZACIVSA-N | 267.325 | 1.792 | 0 | 10 | CDAE | null | COc1ccc(CO[C@](C)(C(=O)O)C(C)(C)N)cc1 | true | CCC1CCC(CCC(C)(C(C)C)C(C)(C)C)CC1 | c1ccccc1 | 267.325 | 72.0902 | 1.7924 | 4 | 2 |
COC1CC([C@@H](O)C(=O)C[C@H]2C3C[C@@H]4C2[C@@H]4C3)C1 | 2,071,193,821 | OTZQHLTXKUTZRS-HBBGDNLOSA-N | 250.338 | 1.634 | 0 | 10 | CDAE | null | COC1CC([C@@H](O)C(=O)C[C@H]2C3C[C@@H]4C2[C@@H]4C3)C1 | true | CCC1CC(C(C)C(C)CC2C3CC4C(C3)C24)C1 | O=C(CC1CCC1)CC1C2CC3C(C2)C13 | 250.338 | 65.8358 | 1.6335 | 3 | 1 |
CNC[C@H](CC[C@@H]1CCO[C@@H]1C)OCCC(=O)O | 2,261,932,480 | LFHARSKXVFXREO-UTUOFQBUSA-N | 259.346 | 1.271 | 0 | 10 | CDAE | null | CNC[C@H](CC[C@@H]1CCO[C@@H]1C)OCCC(=O)O | true | CCCC(CCCC(C)C)CCC1CCCC1C | C1CCOC1 | 259.346 | 68.6745 | 1.2709 | 4 | 2 |
COCCN(CCNC(=O)C(F)F)CC1CCC1 | 1,508,043,575 | PJCCXMXOOVAFED-UHFFFAOYSA-N | 264.316 | 1.116 | 0 | 10 | CDAE | null | COCCN(CCNC(=O)C(F)F)CC1CCC1 | true | CCCCC(CCCC(C)C(C)C)CC1CCC1 | C1CCC1 | 264.316 | 64.6707 | 1.1162 | 3 | 1 |
NC[C@]12CC[C@@H]1CN([C@H]1CO[C@@H](C(F)(F)F)C1)C2 | 2,081,576,387 | DDTOBBJYKHRCPE-DBIOUOCHSA-N | 264.291 | 1.377 | 0 | 10 | CDAE | null | NC[C@]12CC[C@@H]1CN([C@H]1CO[C@@H](C(F)(F)F)C1)C2 | true | CCC12CCC1CC(C1CCC(C(C)(C)C)C1)C2 | C1CC(N2CC3CCC3C2)CO1 | 264.291 | 59.9844 | 1.3769 | 3 | 1 |
C[C@@H](O)CN(CC(F)F)C(=O)[C@H]1C[C@@H]1C(F)F | 1,140,845,437 | UCDVFLXZRPQMDY-VQVTYTSYSA-N | 257.227 | 1.362 | 0 | 10 | CDAE | null | C[C@@H](O)CN(CC(F)F)C(=O)[C@H]1C[C@@H]1C(F)F | true | CC(C)CC(CC(C)C)C(C)C1CC1C(C)C | C1CC1 | 257.227 | 51.8658 | 1.3621 | 2 | 1 |
CC(C)(C)OC(=O)NC/C=C/COc1n[nH]c(=N)s1 | 2,242,019,358 | XDTJNPHRPZVVIS-SNAWJCMRSA-N | 286.357 | 1.41 | 0 | 10 | CDAE | null | CC(C)(C)OC(=O)NC/C=C/COc1n[nH]c(=N)s1 | true | CC1CCC(CCCCCCC(C)CC(C)(C)C)C1 | N=c1[nH]ncs1 | 286.357 | 71.1911 | 1.41037 | 6 | 3 |
CC(C)(CN)OCCNc1ncc(N)cc1Cl | 2,253,005,651 | BZOKMOGQOARQMA-UHFFFAOYSA-N | 258.753 | 1.483 | 0 | 10 | CDAE | null | CC(C)(CN)OCCNc1ncc(N)cc1Cl | true | CCC(C)(C)CCCCC1CCC(C)CC1C | c1ccncc1 | 258.753 | 71.2345 | 1.483 | 5 | 3 |
CCc1nnc(N(CC)C(C)(C)CO)c(CN)c1CC | 688,359,193 | DSVADEPMSYNFEZ-UHFFFAOYSA-N | 280.416 | 1.657 | 0 | 10 | CDAE | null | CCc1nnc(N(CC)C(C)(C)CO)c(CN)c1CC | true | CCC1CCC(C(CC)C(C)(C)CC)C(CC)C1CC | c1ccnnc1 | 280.416 | 82.8642 | 1.6573 | 5 | 2 |
N=c1[nH]cc(C(=O)N2CCC[C@@H]2c2ccncc2)o1 | 1,963,675,748 | DVHFHNVITCMKND-SNVBAGLBSA-N | 258.281 | 1.459 | 0 | 10 | CDAE | null | N=c1[nH]cc(C(=O)N2CCC[C@@H]2c2ccncc2)o1 | true | CC1CCC(C(C)C2CCCC2C2CCCCC2)C1 | N=c1[nH]cc(C(=O)N2CCCC2c2ccncc2)o1 | 258.281 | 66.1619 | 1.45947 | 4 | 2 |
Cc1ccc(C=CC(=O)N[C@@H](CO)[C@H](C)O)c(C)c1 | 2,117,479,554 | ZELQQQYIQHIPSK-JSGCOSHPSA-N | 263.337 | 1.175 | 0 | 10 | CDAE | null | Cc1ccc(C=CC(=O)N[C@@H](CO)[C@H](C)O)c(C)c1 | true | CCC(CC(C)CCC1CCC(C)CC1C)C(C)C | c1ccccc1 | 263.337 | 75.6473 | 1.17454 | 3 | 3 |
CCC[C@@](CN1CCC[C@@H]1CC)(NC1CC1)C(N)=O | 2,142,743,140 | GTZHJOVXGOHCMM-ZFWWWQNUSA-N | 267.417 | 1.637 | 0 | 10 | CDAE | null | CCC[C@@](CN1CCC[C@@H]1CC)(NC1CC1)C(N)=O | true | CCCC(CC1CC1)(CC1CCCC1CC)C(C)C | C1CCN(CCNC2CC2)C1 | 267.417 | 77.8771 | 1.637 | 3 | 2 |
CN(C[C@@H](O)CCC(=O)O)[C@H]1CCOC(C)(C)C1 | 2,043,274,853 | XEICSZBEGJJMFB-QWRGUYRKSA-N | 259.346 | 1.102 | 0 | 10 | CDAE | null | CN(C[C@@H](O)CCC(=O)O)[C@H]1CCOC(C)(C)C1 | true | CC(C)CCC(C)CC(C)C1CCCC(C)(C)C1 | C1CCOCC1 | 259.346 | 68.5596 | 1.1015 | 4 | 2 |
NC(=O)c1cccc(N)c1N1CCN[C@@H]2CCCC[C@H]21 | 2,191,746,264 | UPQFNYNIAJWBLS-CHWSQXEVSA-N | 274.368 | 1.089 | 0 | 10 | CDAE | null | NC(=O)c1cccc(N)c1N1CCN[C@@H]2CCCC[C@H]21 | true | CC(C)C1CCCC(C)C1C1CCCC2CCCCC21 | c1ccc(N2CCNC3CCCCC32)cc1 | 274.368 | 80.765 | 1.0885 | 4 | 3 |
CN(C[C@H]1CNCc2nccn2C1)C[C@@H]1CCC1(C)C | 2,280,899,977 | MOGXYJNMDTXSHC-KGLIPLIRSA-N | 276.428 | 1.971 | 0 | 10 | CDAE | null | CN(C[C@H]1CNCc2nccn2C1)C[C@@H]1CCC1(C)C | true | CC(CC1CCCC2CCCC2C1)CC1CCC1(C)C | c1cn2c(n1)CNCC(CNCC1CCC1)C2 | 276.428 | 81.4257 | 1.9705 | 4 | 1 |
C[C@H]1CNC[C@@H](C)[C@@H]1NCc1cc2cnn(C)c2s1 | 2,118,631,885 | CKMXABHXORJQSD-IWIIMEHWSA-N | 278.425 | 1.968 | 0 | 10 | CDAE | null | C[C@@H]1CNC[C@H](C)[C@H]1NCc1cc2cnn(C)c2s1 | false | CC1CCCC(C)C1CCC1CC2CCC(C)C2C1 | c1n[nH]c2sc(CNC3CCNCC3)cc12 | 278.425 | 80.4164 | 1.9684 | 5 | 2 |
CCCC1(C(=O)N2CCS[C@@H]3COCC[C@H]32)CC(N)C1 | 2,233,444,118 | VLRQGTXQWQNZQW-DNCHLWJUSA-N | 298.452 | 1.627 | 0 | 10 | CDAE | null | CCCC1(C(=O)N2CCS[C@@H]3COCC[C@H]32)CC(N)C1 | true | CCCC1(C(C)C2CCCC3CCCCC32)CC(C)C1 | O=C(C1CCC1)N1CCSC2COCCC21 | 298.452 | 81.7334 | 1.6269 | 4 | 1 |
NCc1ccccc1CN1CCCN2CCC[C@@H]2C1 | 62,940,173 | XTZGBSPBWSCXKT-MRXNPFEDSA-N | 259.397 | 1.815 | 0 | 10 | CDAE | null | NCc1ccccc1CN1CCCN2CCC[C@@H]2C1 | true | CCC1CCCCC1CC1CCCC2CCCC2C1 | c1ccc(CN2CCCN3CCCC3C2)cc1 | 259.397 | 78.8224 | 1.8154 | 3 | 1 |
CN(C)C[C@@H]1CCCCN1C(=O)C(F)(F)[C@@H]1CCNC1 | 1,968,990,419 | BXRDIHXWXAKNGA-NEPJUHHUSA-N | 289.37 | 1.174 | 0 | 10 | CDAE | null | CN(C)C[C@@H]1CCCCN1C(=O)C(F)(F)[C@@H]1CCNC1 | true | CC(C)CC1CCCCC1C(C)C(C)(C)C1CCCC1 | O=C(CC1CCNC1)N1CCCCC1 | 289.37 | 73.8297 | 1.1739 | 3 | 1 |
CCOc1cncc(C(=O)C2(N)CC(OC)C2)c1 | 2,033,820,044 | DHARTMJAAGHPLW-UHFFFAOYSA-N | 250.298 | 1.169 | 0 | 10 | CDAE | null | CCOc1cncc(C(=O)C2(N)CC(OC)C2)c1 | true | CCCC1CCCC(C(C)C2(C)CC(CC)C2)C1 | O=C(c1cccnc1)C1CCC1 | 250.298 | 66.6859 | 1.1693 | 5 | 1 |
C[C@H]1CCCCN1CCNC(=O)C[C@@H]1CCCCNC1=O | 332,756,118 | BUTOKUMVOIIAQC-KBPBESRZSA-N | 295.427 | 1.283 | 0 | 10 | CDAE | null | C[C@H]1CCCCN1CCNC(=O)C[C@@H]1CCCCNC1=O | true | CC(CCCC1CCCCC1C)CC1CCCCCC1C | O=C(CC1CCCCNC1=O)NCCN1CCCCC1 | 295.427 | 82.8634 | 1.2834 | 3 | 2 |
CCCCNC(=O)CNC[C@H]1CC[C@@H](COC)C1 | 2,061,432,475 | IZHNXLIDBXKWED-QWHCGFSZSA-N | 256.39 | 1.555 | 0 | 10 | CDAE | null | CCCCNC(=O)CNC[C@H]1CC[C@@H](COC)C1 | true | CCCCCC(C)CCCC1CCC(CCC)C1 | C1CCCC1 | 256.39 | 73.4944 | 1.555 | 3 | 2 |
C[C@H]1C(=O)CCN1CC(=O)NCCc1ccccc1 | 2,115,378,667 | YYLOQORSJUMDQK-LBPRGKRZSA-N | 260.337 | 1.009 | 0 | 10 | CDAE | null | C[C@H]1C(=O)CCN1CC(=O)NCCc1ccccc1 | true | CC(CCCC1CCCCC1)CC1CCC(C)C1C | O=C1CCN(CC(=O)NCCc2ccccc2)C1 | 260.337 | 73.8147 | 1.0086 | 3 | 1 |
CN[C@@H]1CCC(F)(F)C[C@H]1OCC(=O)N1CCCC1 | 2,105,719,367 | SNCMIARXWQMJHU-GHMZBOCLSA-N | 276.327 | 1.401 | 0 | 10 | CDAE | null | CN[C@@H]1CCC(F)(F)C[C@H]1OCC(=O)N1CCCC1 | true | CCC1CCC(C)(C)CC1CCC(C)C1CCCC1 | O=C(COC1CCCCC1)N1CCCC1 | 276.327 | 67.1997 | 1.4012 | 3 | 1 |
COCC[S@](=O)CCNC[C@H](C)OC(C)(C)C | 2,026,076,053 | BXCSHERXUPDUCN-APPDUMDISA-N | 265.419 | 1.175 | 0 | 10 | CDAE | null | COCC[S@](=O)CCNC[C@H](C)OC(C)(C)C | true | CCCCC(C)CCCCC(C)CC(C)(C)C | 265.419 | 72.9221 | 1.1747 | 4 | 1 | |
CN[C@@H](CCCOCC1CCC1)[C@@H](O)c1cn(C)nn1 | 2,184,750,778 | YXRDJUXMTZGPJQ-GXTWGEPZSA-N | 282.388 | 1.033 | 0 | 10 | CDAE | null | CN[C@@H](CCCOCC1CCC1)[C@@H](O)c1cn(C)nn1 | true | CCC(CCCCCC1CCC1)C(C)C1CCC(C)C1 | c1[nH]nnc1CCCCCOCC1CCC1 | 282.388 | 76.2045 | 1.0334 | 6 | 2 |
O=C1NC(=O)C2(CC2)C(=O)N1C[C@H]1CCC(F)(F)C1 | 2,099,890,769 | QBTPWCFGMWLNDA-ZETCQYMHSA-N | 272.251 | 1.28 | 0 | 10 | CDAE | null | O=C1NC(=O)C2(CC2)C(=O)N1C[C@H]1CCC(F)(F)C1 | true | CC1CC(C)C2(CC2)C(C)C1CC1CCC(C)(C)C1 | O=C1NC(=O)C2(CC2)C(=O)N1CC1CCCC1 | 272.251 | 59.2067 | 1.2804 | 3 | 1 |
CN[C@@H]1CCCN(C(=O)c2coc(C(F)F)n2)[C@@H]1C | 2,115,333,940 | IOSQAAITUWUIGX-HTQZYQBOSA-N | 273.283 | 1.825 | 0 | 10 | CDAE | null | CN[C@@H]1CCCN(C(=O)c2coc(C(F)F)n2)[C@@H]1C | true | CCC1CCCC(C(C)C2CCC(C(C)C)C2)C1C | O=C(c1cocn1)N1CCCCC1 | 273.283 | 64.0402 | 1.8247 | 4 | 1 |
CC(=O)c1ccc(NC(=O)CNc2nccc(O)n2)cc1 | 1,858,520,910 | RRLOBYHAZAQTRC-UHFFFAOYSA-N | 286.291 | 1.435 | 0 | 10 | CDAE | null | CC(=O)c1ccc(NC(=O)CNc2nccc(O)n2)cc1 | true | CC1CCCC(CCC(C)CC2CCC(C(C)C)CC2)C1 | O=C(CNc1ncccn1)Nc1ccccc1 | 286.291 | 77.2627 | 1.4354 | 6 | 3 |
CC[C@H](N)[C@H](O)C(=O)c1ccc2cccc(C)c2n1 | 2,264,891,426 | RPSJWPOSOWFNPS-FZMZJTMJSA-N | 258.321 | 1.824 | 0 | 10 | CDAE | null | CC[C@H](N)[C@H](O)C(=O)c1ccc2cccc(C)c2n1 | true | CCC(C)C(C)C(C)C1CCC2CCCC(C)C2C1 | c1ccc2ncccc2c1 | 258.321 | 75.0837 | 1.82412 | 4 | 2 |
CN(c1cncc2cnccc12)[C@]1(CN)CCOC1 | 2,122,681,792 | TUPYMJQIMMIHEN-AWEZNQCLSA-N | 258.325 | 1.184 | 0 | 10 | CDAE | null | CN(c1cncc2cnccc12)[C@]1(CN)CCOC1 | true | CCC1(C(C)C2CCCC3CCCCC32)CCCC1 | c1cc2c(NC3CCOC3)cncc2cn1 | 258.325 | 75.1624 | 1.1838 | 5 | 1 |
CO[C@H]1CC[C@H]1CC(=O)N(C)Cc1cccnc1O | 2,272,963,423 | JXHYVYYZQKXSFU-JQWIXIFHSA-N | 264.325 | 1.561 | 0 | 10 | CDAE | null | CO[C@H]1CC[C@H]1CC(=O)N(C)Cc1cccnc1O | true | CCC1CCC1CC(C)C(C)CC1CCCCC1C | O=C(CC1CCC1)NCc1cccnc1 | 264.325 | 70.5138 | 1.5607 | 4 | 1 |
CCOC(=O)[C@H](C)CN[C@]1(COC)CC=CCC1 | 1,924,938,258 | CQBBNZYWVZQMBB-TZMCWYRMSA-N | 255.358 | 1.901 | 0 | 10 | CDAE | null | CCOC(=O)[C@H](C)CN[C@]1(COC)CC=CCC1 | true | CCCC(C)C(C)CCC1(CCC)CCCCC1 | C1=CCCCC1 | 255.358 | 71.3977 | 1.9005 | 4 | 1 |
Cc1nn(-c2ccccc2)c(C)c1CNC1=NCCN1 | 194,684,625 | XYSLDBYCUAZLJM-UHFFFAOYSA-N | 269.352 | 1.538 | 0 | 10 | CDAE | null | Cc1nn(-c2ccccc2)c(C)c1CNC1=NCCN1 | true | CC1CC(C2CCCCC2)C(C)C1CCC1CCCC1 | c1ccc(-n2cc(CNC3=NCCN3)cn2)cc1 | 269.352 | 80.1824 | 1.53794 | 5 | 2 |
C[C@@H]1C[C@H](O)C[C@H](N2CCO[C@H]([C@@H]3CCCO3)C2)C1 | 2,118,754,636 | FYMBQLOOLWOWDT-AICCOOGYSA-N | 269.385 | 1.416 | 0 | 10 | CDAE | null | C[C@@H]1C[C@H](O)C[C@H](N2CCO[C@H]([C@@H]3CCCO3)C2)C1 | true | CC1CC(C)CC(C2CCCC(C3CCCC3)C2)C1 | C1CCC(N2CCOC(C3CCCO3)C2)CC1 | 269.385 | 73.0968 | 1.4157 | 4 | 1 |
CCCC1(C(=O)NC2CC(CNCC(=O)N(C)C)C2)CC1 | 1,505,516,621 | DBAFKOCBUNWOQV-UHFFFAOYSA-N | 295.427 | 1.139 | 0 | 10 | CDAE | null | CCCC1(C(=O)NC2CC(CNCC(=O)N(C)C)C2)CC1 | true | CCCC1(C(C)CC2CC(CCCC(C)C(C)C)C2)CC1 | O=C(NC1CCC1)C1CC1 | 295.427 | 82.7934 | 1.1393 | 3 | 2 |
C[C@H](ON)C(=O)N(C)[C@H]1CCCCC(F)(F)C1 | 2,003,186,327 | BELQWLSYVKLQFU-IUCAKERBSA-N | 250.289 | 1.692 | 0 | 10 | CDAE | null | C[C@H](ON)C(=O)N(C)[C@H]1CCCCC(F)(F)C1 | true | CCC(C)C(C)C(C)C1CCCCC(C)(C)C1 | C1CCCCCC1 | 250.289 | 59.3244 | 1.6916 | 3 | 1 |
COC1CCC(CCNC(=O)N=c2[nH]ncs2)CC1 | 349,253,288 | WGXVDIJAIUGUTI-UHFFFAOYSA-N | 284.385 | 1.677 | 0 | 10 | CDAE | null | COC1CCC(CCNC(=O)N=c2[nH]ncs2)CC1 | true | CCC1CCC(CCCC(C)CC2CCCC2)CC1 | O=C(N=c1[nH]ncs1)NCCC1CCCCC1 | 284.385 | 72.7984 | 1.6768 | 4 | 2 |
Cc1ccc(O)c(CN[C@H]2C[C@H](Cn3ccnn3)C2)n1 | 2,184,785,101 | OZTMNAYAHHCFAA-HAQNSBGRSA-N | 273.34 | 1.256 | 0 | 10 | CDAE | null | Cc1ccc(O)c(CN[C@H]2C[C@H](Cn3ccnn3)C2)n1 | true | CC1CCC(C)C(CCC2CC(CC3CCCC3)C2)C1 | c1ccc(CNC2CC(Cn3ccnn3)C2)nc1 | 273.34 | 74.0125 | 1.25552 | 6 | 2 |
CN(C[C@@H]1CCC1(C)C)C1CCN(S(C)(=O)=O)CC1 | 2,266,186,794 | ZVCLWTFCMIFKNL-LBPRGKRZSA-N | 288.457 | 1.778 | 0 | 10 | CDAE | null | CN(C[C@@H]1CCC1(C)C)C1CCN(S(C)(=O)=O)CC1 | true | CC(CC1CCC1(C)C)C1CCC(C(C)(C)C)CC1 | C1CC(CNC2CCNCC2)C1 | 288.457 | 78.5738 | 1.7784 | 3 | 0 |
CCCOc1ccc(Cl)cc1N[C@H]1CC(=O)NC1=O | 103,034,188 | AMADWCLHSQGTCV-JTQLQIEISA-N | 282.727 | 1.956 | 0 | 10 | CDAE | null | CCCOc1ccc(Cl)cc1N[C@H]1CC(=O)NC1=O | true | CCCCC1CCC(C)CC1CC1CC(C)CC1C | O=C1CC(Nc2ccccc2)C(=O)N1 | 282.727 | 72.4154 | 1.9558 | 4 | 2 |
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