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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
CCCN[C@H](C(=O)O)[C@H](C)N1CCC(F)(F)[C@@H]1C | 2,052,035,018 | PJAGBKLRQDAFGZ-GUBZILKMSA-N | 264.316 | 1.557 | 0 | 10 | CDAE | null | CCCN[C@H](C(=O)O)[C@H](C)N1CCC(F)(F)[C@@H]1C | true | CCCCC(C(C)C)C(C)C1CCC(C)(C)C1C | C1CCNC1 | 264.316 | 64.9115 | 1.5572 | 3 | 2 |
COCCN1CC[C@@H](NC(=O)NC[C@@H]2C[C@H]2C2CC2)C1 | 454,556,815 | ZGTHWCQBOQICFD-MJBXVCDLSA-N | 281.4 | 1.052 | 0 | 10 | CDAE | null | COCCN1CC[C@@H](NC(=O)NC[C@@H]2C[C@H]2C2CC2)C1 | true | CCCCC1CCC(CC(C)CCC2CC2C2CC2)C1 | O=C(NCC1CC1C1CC1)NC1CCNC1 | 281.4 | 77.5764 | 1.0524 | 3 | 2 |
COC(=O)c1ccnc(OC[C@@H]2CCN(C)C2)c1 | 2,221,441,789 | VTOXGOPHSYSOLN-SNVBAGLBSA-N | 250.298 | 1.199 | 0 | 10 | CDAE | null | COC(=O)c1ccnc(OC[C@@H]2CCN(C)C2)c1 | true | CCC(C)C1CCCC(CCC2CCC(C)C2)C1 | c1ccc(OCC2CCNC2)nc1 | 250.298 | 66.6755 | 1.1987 | 5 | 0 |
COC(=O)[C@@H]1CC[C@@H](C(=O)OC)N1C1CC(C)(F)C1 | 2,129,189,925 | XTZPTEFUCUHQHW-XWDDTNKTSA-N | 273.304 | 1.056 | 0 | 10 | CDAE | null | COC(=O)[C@@H]1CC[C@@H](C(=O)OC)N1C1CC(C)(F)C1 | true | CCC(C)C1CCC(C(C)CC)C1C1CC(C)(C)C1 | C1CC(N2CCCC2)C1 | 273.304 | 65.216 | 1.056 | 5 | 0 |
CCC(CC)(CCO)CNCc1cncnc1OC | 647,188,706 | FGTRIZUBIREIIA-UHFFFAOYSA-N | 267.373 | 1.764 | 0 | 10 | CDAE | null | CCC(CC)(CCO)CNCc1cncnc1OC | true | CCCC(CC)(CC)CCCC1CCCCC1CC | c1cncnc1 | 267.373 | 75.0085 | 1.7636 | 5 | 2 |
CNc1ncc(F)cc1C(=O)N(C)C[C@@H](C)COC | 312,078,981 | KWNHBNXYYOCDAC-SECBINFHSA-N | 269.32 | 1.617 | 0 | 10 | CDAE | null | CNc1ncc(F)cc1C(=O)N(C)C[C@@H](C)COC | true | CCCC(C)CC(C)C(C)C1CC(C)CCC1CC | c1ccncc1 | 269.32 | 71.7422 | 1.6169 | 4 | 1 |
CC1CCC(N)(C(=O)N2CC[C@H]3CCO[C@@H]3C2)CC1 | 1,879,939,545 | YESQNKQHSNROQM-SBEAFCBVSA-N | 266.385 | 1.531 | 0 | 10 | CDAE | null | CC1CCC(N)(C(=O)N2CC[C@H]3CCO[C@@H]3C2)CC1 | true | CC1CCC(C)(C(C)C2CCC3CCCC3C2)CC1 | O=C(C1CCCCC1)N1CCC2CCOC2C1 | 266.385 | 73.5944 | 1.5314 | 3 | 1 |
CC(=O)NCC1(NC(=O)C2[C@@H]3CCCC[C@@H]23)CCCC1 | 1,430,743,781 | UCAHDJRWLZXOCU-CHWSQXEVSA-N | 278.396 | 1.988 | 0 | 10 | CDAE | null | CC(=O)NCC1(NC(=O)C2[C@@H]3CCCC[C@@H]23)CCCC1 | true | CC(C)CCC1(CC(C)C2C3CCCCC32)CCCC1 | O=C(NC1CCCC1)C1C2CCCCC21 | 278.396 | 76.9634 | 1.9877 | 2 | 2 |
COCC[C@H]1CNCCN1C(=O)C1(OC)CCCCC1 | 2,144,570,810 | HMMITFWBQPUUMU-ZDUSSCGKSA-N | 284.4 | 1.173 | 0 | 10 | CDAE | null | COCC[C@H]1CNCCN1C(=O)C1(OC)CCCCC1 | true | CCCCC1CCCCC1C(C)C1(CC)CCCCC1 | O=C(C1CCCCC1)N1CCNCC1 | 284.4 | 77.6887 | 1.1726 | 4 | 1 |
CC[C@](CO)(CN1CC[C@@H](c2ccccc2)C1)NC | 2,142,690,349 | CBDYFJOLXBTGKD-HZPDHXFCSA-N | 262.397 | 1.836 | 0 | 10 | CDAE | null | CC[C@](CO)(CN1CC[C@@H](c2ccccc2)C1)NC | true | CCC(CC)(CC)CC1CCC(C2CCCCC2)C1 | c1ccc(C2CCNC2)cc1 | 262.397 | 79.4075 | 1.8364 | 3 | 2 |
CCN[C@@H]1COC[C@H]1C(=O)N1Cc2ccccc2[C@H]1C | 2,170,257,235 | PWAOBZQWBFZWEL-KCPJHIHWSA-N | 274.364 | 1.714 | 0 | 10 | CDAE | null | CCN[C@@H]1COC[C@H]1C(=O)N1Cc2ccccc2[C@H]1C | true | CCCC1CCCC1C(C)C1CC2CCCCC2C1C | O=C(C1CCOC1)N1Cc2ccccc2C1 | 274.364 | 77.1807 | 1.7143 | 3 | 1 |
C[C@@H]1OCC[C@@H]1N(C)[C@](C)(CN)[C@H]1C[C@@H]2CCO[C@@H]21 | 2,333,148,764 | KHGQQXOPPNDJPG-WCBJTDJXSA-N | 268.401 | 1.238 | 0 | 10 | CDAE | null | C[C@@H]1OCC[C@@H]1N(C)[C@](C)(CN)[C@H]1C[C@@H]2CCO[C@@H]21 | true | CCC(C)(C(C)C1CCCC1C)C1CC2CCCC21 | C1CC(NCC2CC3CCOC32)CO1 | 268.401 | 74.9954 | 1.238 | 4 | 1 |
CC(C)Cn1nccc1C(=O)N(C)[C@@H]1CCN(C2CC2)C1 | 563,163,462 | HEYPRIWWELJQKT-CQSZACIVSA-N | 290.411 | 1.848 | 0 | 10 | CDAE | null | CC(C)Cn1nccc1C(=O)N(C)[C@@H]1CCN(C2CC2)C1 | true | CC(C)CC1CCCC1C(C)C(C)C1CCC(C2CC2)C1 | O=C(NC1CCN(C2CC2)C1)c1ccn[nH]1 | 290.411 | 82.1585 | 1.8478 | 4 | 0 |
CCn1cc([C@@H](O)[C@H](N)c2ccc3occc3c2)nn1 | 2,241,139,686 | WUQZGEVATNWRSV-ZIAGYGMSSA-N | 272.308 | 1.778 | 0 | 10 | CDAE | null | CCn1cc([C@@H](O)[C@H](N)c2ccc3occc3c2)nn1 | true | CCC1CCC(C(C)C(C)C2CCC3CCCC3C2)C1 | c1cc2cc(CCc3c[nH]nn3)ccc2o1 | 272.308 | 73.7982 | 1.7776 | 6 | 2 |
CCOc1cnc(N[C@](C)(CCO)COC)nc1 | 2,046,986,914 | FRTCHWLCIHJWMP-GFCCVEGCSA-N | 255.318 | 1.075 | 0 | 10 | CDAE | null | CCOc1cnc(N[C@](C)(CCO)COC)nc1 | true | CCCC1CCC(CC(C)(CCC)CCC)CC1 | c1cncnc1 | 255.318 | 68.8075 | 1.0747 | 6 | 2 |
NCC(F)(F)[C@H](O)c1ccnn1Cc1ccccc1 | 1,881,577,848 | NLNKTCLZRLDPFO-GFCCVEGCSA-N | 267.279 | 1.559 | 0 | 10 | CDAE | null | NCC(F)(F)[C@H](O)c1ccnn1Cc1ccccc1 | true | CCC(C)(C)C(C)C1CCCC1CC1CCCCC1 | c1ccc(Cn2cccn2)cc1 | 267.279 | 66.7322 | 1.5588 | 4 | 2 |
Cc1ncoc1C(=O)N[C@]1(C(=O)O)CCCC1(C)C | 2,093,017,201 | NQANBAPFWZLTMS-ZDUSSCGKSA-N | 266.297 | 1.746 | 0 | 10 | CDAE | null | Cc1ncoc1C(=O)N[C@]1(C(=O)O)CCCC1(C)C | true | CC1CCCC1C(C)CC1(C(C)C)CCCC1(C)C | O=C(NC1CCCC1)c1cnco1 | 266.297 | 66.705 | 1.74632 | 4 | 2 |
c1nc(C2CC2)[nH]c1[C@@H]1N[C@H](C[C@H]2CCCO2)CO1 | 1,890,907,812 | GERVGGWDIBRQEC-JTNHKYCSSA-N | 263.341 | 1.843 | 0 | 10 | CDAE | null | c1nc(C2CC2)[nH]c1[C@@H]1N[C@H](C[C@H]2CCCO2)CO1 | true | C1CCC(CC2CCC(C3CCC(C4CC4)C3)C2)C1 | c1nc(C2CC2)[nH]c1C1NC(CC2CCCO2)CO1 | 263.341 | 69.7704 | 1.8432 | 4 | 2 |
O=C(C[C@H]1CCCOC1)NC[C@H](O)Cc1ccccc1F | 899,309,941 | GLSWVYMJFCZFDS-TZMCWYRMSA-N | 295.354 | 1.662 | 0 | 10 | CDAE | null | O=C(C[C@H]1CCCOC1)NC[C@H](O)Cc1ccccc1F | true | CC(CCC(C)CC1CCCCC1C)CC1CCCCC1 | O=C(CC1CCCOC1)NCCCc1ccccc1 | 295.354 | 77.2805 | 1.662 | 3 | 2 |
C[C@H](O[C@@H]1CCN[C@@H](C(F)(F)F)C1)C(=O)N1CCC1 | 2,336,417,140 | FFJIOLSENXDRJM-IVZWLZJFSA-N | 280.29 | 1.307 | 0 | 10 | CDAE | null | C[C@H](O[C@@H]1CCN[C@@H](C(F)(F)F)C1)C(=O)N1CCC1 | true | CC(CC1CCCC(C(C)(C)C)C1)C(C)C1CCC1 | O=C(COC1CCNCC1)N1CCC1 | 280.29 | 62.6117 | 1.3067 | 3 | 1 |
CC[C@H]1CN(C2=NCCCN2CC)[C@H](CC)CO1 | 2,327,482,515 | PWANQUDOCRZPKD-OLZOCXBDSA-N | 253.39 | 1.957 | 0 | 10 | CDAE | null | CC[C@H]1CN(C2=NCCCN2CC)[C@H](CC)CO1 | true | CCC1CCC(CC)C(C2CCCCC2CC)C1 | C1CN=C(N2CCOCC2)NC1 | 253.39 | 74.982 | 1.9574 | 4 | 0 |
Cc1ccnc(CNC(=O)[C@@H]2CCN[C@H]2C2CC2)c1C | 2,279,584,970 | DFOSSUSYSZXQOH-HIFRSBDPSA-N | 273.38 | 1.703 | 0 | 10 | CDAE | null | Cc1ccnc(CNC(=O)[C@@H]2CCN[C@H]2C2CC2)c1C | true | CC1CCCC(CCC(C)C2CCCC2C2CC2)C1C | O=C(NCc1ccccn1)C1CCNC1C1CC1 | 273.38 | 78.1794 | 1.70274 | 3 | 2 |
CCn1nncc1[C@]1(OCCC(=O)O)CCO[C@H](C)C1 | 2,290,876,902 | GBMRJVRMOQUBAQ-MFKMUULPSA-N | 283.328 | 1.184 | 0 | 10 | CDAE | null | CCn1nncc1[C@]1(OCCC(=O)O)CCO[C@H](C)C1 | true | CCC1CCCC1C1(CCCC(C)C)CCCC(C)C1 | c1nn[nH]c1C1CCOCC1 | 283.328 | 70.2268 | 1.1835 | 6 | 1 |
CC[C@H]1CNC[C@@H]1Oc1ncc(Cl)c(C(=O)O)n1 | 2,064,860,577 | DDSWAKKLIXFEJF-XPUUQOCRSA-N | 271.704 | 1.205 | 0 | 10 | CDAE | null | CC[C@H]1CNC[C@@H]1Oc1ncc(Cl)c(C(=O)O)n1 | true | CCC1CCCC1CC1CCC(C)C(C(C)C)C1 | c1cnc(OC2CCNC2)nc1 | 271.704 | 65.068 | 1.205 | 5 | 2 |
C[C@H]1CCCN(C(=O)N2CC3(CCCN3C)C2)C1 | 2,066,474,868 | YFVRCZOOZYYQHP-LBPRGKRZSA-N | 251.374 | 1.618 | 0 | 10 | CDAE | null | C[C@H]1CCCN(C(=O)N2CC3(CCCN3C)C2)C1 | true | CC1CCCC(C(C)C2CC3(CCCC3C)C2)C1 | O=C(N1CCCCC1)N1CC2(CCCN2)C1 | 251.374 | 71.535 | 1.6183 | 2 | 0 |
CO[C@H]1CC[C@@H](C)N(C(=O)c2c[nH]nc2C2CC2)C1 | 870,722,984 | RXXHSNTTZJLDGL-KOLCDFICSA-N | 263.341 | 1.927 | 0 | 10 | CDAE | null | CO[C@H]1CC[C@@H](C)N(C(=O)c2c[nH]nc2C2CC2)C1 | true | CCC1CCC(C)C(C(C)C2CCCC2C2CC2)C1 | O=C(c1c[nH]nc1C1CC1)N1CCCCC1 | 263.341 | 71.0922 | 1.9266 | 3 | 1 |
N[S@@](=O)(=NC[C@@H]1CC2(CCC2)CO1)N1CCCCC1 | 2,110,161,656 | JWEVXHIQPJWXQF-HXPMCKFVSA-N | 287.429 | 1.688 | 0 | 10 | CDAE | null | N[S@@](=O)(=NC[C@@H]1CC2(CCC2)CO1)N1CCCCC1 | true | CC(C)(CCC1CCC2(CCC2)C1)C1CCCCC1 | O=[SH](=NCC1CC2(CCC2)CO1)N1CCCCC1 | 287.429 | 75.6898 | 1.6882 | 3 | 1 |
N[C@]1(c2ccccc2)CCN(C[C@H](O)C(F)(F)F)C1 | 1,964,542,273 | XWVKFOURSRATEY-NWDGAFQWSA-N | 274.286 | 1.47 | 0 | 10 | CDAE | null | N[C@]1(c2ccccc2)CCN(C[C@H](O)C(F)(F)F)C1 | true | CC(CC1CCC(C)(C2CCCCC2)C1)C(C)(C)C | c1ccc(C2CCNC2)cc1 | 274.286 | 65.4262 | 1.4695 | 3 | 2 |
CCNc1cccnc1S(=O)(=O)NCc1conc1C | 397,923,511 | ARFOFXFFUOZWPX-UHFFFAOYSA-N | 296.352 | 1.288 | 0 | 10 | CDAE | null | CCNc1cccnc1S(=O)(=O)NCc1conc1C | true | CCCC1CCCCC1C(C)(C)CCC1CCCC1C | O=S(=O)(NCc1cnoc1)c1ccccn1 | 296.352 | 73.6662 | 1.28832 | 6 | 2 |
Cc1cc(Cl)nc(N2CC3(C2)CS(=N)(=O)C3)n1 | 2,011,579,616 | QJSBGOFVTVFHOA-UHFFFAOYSA-N | 272.761 | 1.305 | 0 | 10 | CDAE | null | Cc1cc(Cl)nc(N2CC3(C2)CS(=N)(=O)C3)n1 | true | CC1CC(C)CC(C2CC3(C2)CC(C)(C)C3)C1 | N=S1(=O)CC2(CN(c3ncccn3)C2)C1 | 272.761 | 67.0211 | 1.30519 | 5 | 1 |
Clc1cnc(CN2CCO[C@@H]([C@@H]3CCCCO3)C2)cn1 | 2,171,684,902 | ONNFJURJUDTINY-QWHCGFSZSA-N | 297.786 | 1.9 | 0 | 10 | CDAE | null | Clc1cnc(CN2CCO[C@@H]([C@@H]3CCCCO3)C2)cn1 | true | CC1CCC(CC2CCCC(C3CCCCC3)C2)CC1 | c1cnc(CN2CCOC(C3CCCCO3)C2)cn1 | 297.786 | 75.65 | 1.8999 | 5 | 0 |
CC(C)[C@@H](C)N(C)c1nc(NN)nc(N2CCCCC2)n1 | 159,185,680 | FEKPMWNUXJSXAO-LLVKDONJSA-N | 293.419 | 1.628 | 0 | 10 | CDAE | null | CC(C)[C@@H](C)N(C)c1nc(NN)nc(N2CCCCC2)n1 | true | CCC1CC(C2CCCCC2)CC(C(C)C(C)C(C)C)C1 | c1ncnc(N2CCCCC2)n1 | 293.419 | 86.4041 | 1.6282 | 7 | 2 |
CCn1ncc(Br)c1C(=O)[C@@H]1NC[C@H]1C | 1,934,564,642 | LBDZICYSNUOYAD-HTRCEHHLSA-N | 272.146 | 1.456 | 0 | 10 | CDAE | null | CCn1ncc(Br)c1C(=O)[C@@H]1NC[C@H]1C | true | CCC1CCC(C)C1C(C)C1CCC1C | O=C(c1ccn[nH]1)C1CCN1 | 272.146 | 60.8862 | 1.4561 | 4 | 1 |
CCOC[C@@H]1CCN(c2nc(=N)[nH]c3c2CCCC3)C1 | 645,184,448 | HQBIPDVCPPVZFV-LLVKDONJSA-N | 276.384 | 1.631 | 0 | 10 | CDAE | null | CCOC[C@@H]1CCN(c2nc(=N)[nH]c3c2CCCC3)C1 | true | CCCCC1CCC(C2CC(C)CC3CCCCC32)C1 | N=c1nc(N2CCCC2)c2c([nH]1)CCCC2 | 276.384 | 77.8974 | 1.63077 | 4 | 2 |
N[C@@]1(c2nnc([C@@H]3CCCOC3)s2)C[C@@H]2COC[C@@H]21 | 2,333,203,216 | AMVWSHBNNVACDL-DNJQJEMRSA-N | 281.381 | 1.252 | 0 | 10 | CDAE | null | N[C@@]1(c2nnc([C@@H]3CCCOC3)s2)C[C@@H]2COC[C@@H]21 | true | CC1(C2CCC(C3CCCCC3)C2)CC2CCCC21 | C1COCC(c2nnc(C3CC4COCC43)s2)C1 | 281.381 | 70.9844 | 1.2524 | 6 | 1 |
CC[C@@H]1CNC(C)(C)CN1Cc1nnc(C)n1CC | 698,275,860 | VEVBCBZXOHIOOY-GFCCVEGCSA-N | 265.405 | 1.569 | 0 | 10 | CDAE | null | CC[C@@H]1CNC(C)(C)CN1Cc1nnc(C)n1CC | true | CCC1CCC(C)(C)CC1CC1CCC(C)C1CC | c1nnc(CN2CCNCC2)[nH]1 | 265.405 | 77.0037 | 1.56882 | 5 | 1 |
C[C@H]1CN(C)CC[C@H]1N1CCC(C2(N)CCC2)CC1 | 2,092,667,311 | VMPFYPZYYYGXQC-DZGCQCFKSA-N | 265.445 | 1.92 | 0 | 10 | CDAE | null | C[C@H]1CN(C)CC[C@H]1N1CCC(C2(N)CCC2)CC1 | true | CC1CCC(C2CCC(C3(C)CCC3)CC2)C(C)C1 | C1CC(C2CCN(C3CCNCC3)CC2)C1 | 265.445 | 80.1324 | 1.92 | 3 | 1 |
C[C@@](CCCN)(NCCC[C@H]1CC1(F)F)C(=O)O | 2,324,814,579 | SIWJAPVJNZVKIB-ONGXEEELSA-N | 264.316 | 1.594 | 0 | 10 | CDAE | null | C[C@@](CCCN)(NCCC[C@H]1CC1(F)F)C(=O)O | true | CCCCC(C)(CCCCC1CC1(C)C)C(C)C | C1CC1 | 264.316 | 64.6199 | 1.5936 | 3 | 3 |
CC(C)c1nc([C@H](O)C[C@H]2CNCCO2)ns1 | 1,999,691,434 | UJGHGIOBDURVKJ-DTWKUNHWSA-N | 257.359 | 1.073 | 0 | 10 | CDAE | null | CC(C)c1nc([C@H](O)C[C@H]2CNCCO2)ns1 | true | CC(C)C1CCC(C(C)CC2CCCCC2)C1 | c1nc(CCC2CNCCO2)ns1 | 257.359 | 66.1845 | 1.0734 | 6 | 2 |
CNCc1ccc(S(=O)(=O)N(C)C[C@H]2C[C@@H](F)C2)o1 | 2,352,381,913 | YALINURURMADNO-AOOOYVTPSA-N | 290.36 | 1.368 | 0 | 10 | CDAE | null | CNCc1ccc(S(=O)(=O)N(C)C[C@H]2C[C@@H](F)C2)o1 | true | CCCC1CCC(C(C)(C)C(C)CC2CC(C)C2)C1 | O=S(=O)(NCC1CCC1)c1ccco1 | 290.36 | 68.9075 | 1.3676 | 4 | 1 |
CO[C@H]1C[C@H](OC)CN([C@]2(CN)CC[C@]3(C)C[C@H]32)C1 | 2,229,703,247 | IMKPCGGFBMLGMX-AHDPXTMNSA-N | 268.401 | 1.24 | 0 | 10 | CDAE | null | CO[C@H]1C[C@H](OC)CN([C@]2(CN)CC[C@]3(C)C[C@H]32)C1 | true | CCC1CC(CC)CC(C2(CC)CCC3(C)CC32)C1 | C1CCN(C2CCC3CC32)CC1 | 268.401 | 75.0174 | 1.2396 | 4 | 1 |
CN(C(=O)c1ccc(N)c(F)c1)C1CCOCC1 | 54,412,822 | DQOJUCNWKMIALR-UHFFFAOYSA-N | 252.289 | 1.659 | 0 | 10 | CDAE | null | CN(C(=O)c1ccc(N)c(F)c1)C1CCOCC1 | true | CC1CCC(C(C)C(C)C2CCCCC2)CC1C | O=C(NC1CCOCC1)c1ccccc1 | 252.289 | 66.7469 | 1.6589 | 3 | 1 |
CN(C)[C@@H]1CCN([C@@](C)(CN)COCc2ccccc2)C1 | 711,022,155 | IOFHJJCBVZRGEM-SJORKVTESA-N | 291.439 | 1.557 | 0 | 10 | CDAE | null | CN(C)[C@@H]1CCN([C@@](C)(CN)COCc2ccccc2)C1 | true | CCC(C)(CCCC1CCCCC1)C1CCC(C(C)C)C1 | c1ccc(COCCN2CCCC2)cc1 | 291.439 | 87.2224 | 1.5565 | 4 | 1 |
C[C@H]1C[C@@H](F)CN1C1(C(=O)O)CC2(CCNCC2)C1 | 2,347,284,727 | YQEULZZFRKFNIY-WDEREUQCSA-N | 270.348 | 1.406 | 0 | 10 | CDAE | null | C[C@H]1C[C@@H](F)CN1C1(C(=O)O)CC2(CCNCC2)C1 | true | CC1CC(C)C(C2(C(C)C)CC3(CCCCC3)C2)C1 | C1CCN(C2CC3(CCNCC3)C2)C1 | 270.348 | 69.8185 | 1.4057 | 3 | 2 |
CC(C)([C@H](NC=O)C(=O)O)[S@@](=O)CC1=CCCCC1 | 2,266,474,067 | JINSPXKREHGNOV-WYRIXSBYSA-N | 287.381 | 1.213 | 0 | 10 | CDAE | null | CC(C)([C@H](NC=O)C(=O)O)[S@@](=O)CC1=CCCCC1 | true | CCCC(C(C)C)C(C)(C)C(C)CC1CCCCC1 | C1=CCCCC1 | 287.381 | 74.2629 | 1.2133 | 3 | 2 |
C[C@]1(CNC[C@@H]2CC[C@@H](CN)OC2)C[C@@H]1C(F)(F)F | 2,264,789,848 | CFRSQBPNLDRVOR-FIQHERPVSA-N | 280.334 | 1.918 | 0 | 10 | CDAE | null | C[C@]1(CNC[C@@H]2CC[C@@H](CN)OC2)C[C@@H]1C(F)(F)F | true | CCC1CCC(CCCC2(C)CC2C(C)(C)C)CC1 | C1COCC(CNCC2CC2)C1 | 280.334 | 66.6571 | 1.9184 | 3 | 2 |
Nc1cnc(Cl)nc1O[C@@H]1[C@H]2C[C@@H]3CN[C@@H]1[C@H]3C2 | 2,078,188,142 | OYIXZOWQZYWHGE-OXGAQCCNSA-N | 266.732 | 1.087 | 0 | 10 | CDAE | null | Nc1cnc(Cl)nc1O[C@@H]1[C@H]2C[C@@H]3CN[C@@H]1[C@H]3C2 | true | CC1CCC(C)C(CC2C3CC4CCC2C4C3)C1 | c1cc(OC2C3CC4CNC2C4C3)ncn1 | 266.732 | 67.3651 | 1.0874 | 5 | 2 |
N[C@@H](C[C@@]12CCC[C@@H]1C2)[C@@]1(O)COC2(CCC2)C1 | 2,310,890,173 | ZCIBDMLWQWSXSJ-OSFYFWSMSA-N | 251.37 | 1.968 | 0 | 10 | CDAE | null | N[C@@H](C[C@@]12CCC[C@@H]1C2)[C@@]1(O)COC2(CCC2)C1 | true | CC(CC12CCCC1C2)C1(C)CCC2(CCC2)C1 | C1CC2(C1)CC(CCC13CCCC1C3)CO2 | 251.37 | 69.0842 | 1.9681 | 3 | 2 |
O=C(O)COC1(Cc2ccncc2)CSCCSC1 | 2,274,856,286 | GAFXEVAXXATOTC-UHFFFAOYSA-N | 299.417 | 1.944 | 0 | 10 | CDAE | null | O=C(O)COC1(Cc2ccncc2)CSCCSC1 | true | CC(C)CCC1(CC2CCCCC2)CCCCCC1 | c1cc(CC2CSCCSC2)ccn1 | 299.417 | 78.9098 | 1.9441 | 5 | 1 |
CO[C@@H](C)CC(=O)NC/C=C/CNCc1cc(C)ns1 | 1,273,901,778 | VGSJJUDKZWWOQQ-ITKZLYELSA-N | 297.424 | 1.639 | 0 | 10 | CDAE | null | CO[C@@H](C)CC(=O)NC/C=C/CNCc1cc(C)ns1 | true | CCC(C)CC(C)CCCCCCCC1CCC(C)C1 | c1cnsc1 | 297.424 | 81.7954 | 1.63852 | 5 | 2 |
O=C(NC[C@H]1C[C@@H]2CC[C@H]1C2)N1CCC[C@H](O)C1 | 2,312,888,929 | GYKGSGCUAXXCLO-XQHKEYJVSA-N | 252.358 | 1.589 | 0 | 10 | CDAE | null | O=C(NC[C@H]1C[C@@H]2CC[C@H]1C2)N1CCC[C@H](O)C1 | true | CC1CCCC(C(C)CCC2CC3CCC2C3)C1 | O=C(NCC1CC2CCC1C2)N1CCCCC1 | 252.358 | 69.1505 | 1.5889 | 2 | 2 |
FC(F)(F)n1cc(C[C@@H]2CN[C@]3(CCOC3)C2)cn1 | 2,135,045,243 | SWEUDASYOSFUCO-GXSJLCMTSA-N | 275.274 | 1.671 | 0 | 10 | CDAE | null | FC(F)(F)n1cc(C[C@@H]2CN[C@]3(CCOC3)C2)cn1 | true | CC(C)(C)C1CCC(CC2CCC3(CCCC3)C2)C1 | c1n[nH]cc1CC1CNC2(CCOC2)C1 | 275.274 | 61.5057 | 1.6705 | 4 | 1 |
CCOC(=O)C[C@@H](O)C(=O)Nc1cccc2ccncc12 | 1,411,884,422 | HCNXAIQBEOJBCE-CYBMUJFWSA-N | 288.303 | 1.487 | 0 | 10 | CDAE | null | CCOC(=O)C[C@@H](O)C(=O)Nc1cccc2ccncc12 | true | CCCC(C)CC(C)C(C)CC1CCCC2CCCCC21 | c1ccc2cnccc2c1 | 288.303 | 77.6295 | 1.4874 | 5 | 2 |
CC(C)N1CCCN(C(=O)NCCOC(C)(C)C)CC1 | 524,368,517 | QLSWECOCPHKXDA-UHFFFAOYSA-N | 285.432 | 1.927 | 0 | 10 | CDAE | null | CC(C)N1CCCN(C(=O)NCCOC(C)(C)C)CC1 | true | CC(C)C1CCCC(C(C)CCCCC(C)(C)C)CC1 | C1CNCCNC1 | 285.432 | 82.0027 | 1.9272 | 3 | 1 |
C[C@H]1C[C@]1(F)CN(C)C(=O)c1ccncc1C(=O)O | 2,141,406,253 | LFQZNCDUXBQLFW-SDBXPKJASA-N | 266.272 | 1.6 | 0 | 10 | CDAE | null | C[C@H]1C[C@]1(F)CN(C)C(=O)c1ccncc1C(=O)O | true | CC(C)C1CCCCC1C(C)C(C)CC1(C)CC1C | O=C(NCC1CC1)c1ccncc1 | 266.272 | 65.7768 | 1.5999 | 3 | 1 |
COc1ccc(C)cc1CN(C)CCc1cn(C)nn1 | 1,966,136,381 | GDLQDEACXWOBFV-UHFFFAOYSA-N | 274.368 | 1.807 | 0 | 10 | CDAE | null | COc1ccc(C)cc1CN(C)CCc1cn(C)nn1 | true | CCC1CCC(C)CC1CC(C)CCC1CCC(C)C1 | c1ccc(CNCCc2c[nH]nn2)cc1 | 274.368 | 78.772 | 1.80662 | 5 | 0 |
C[C@@]1(CO)C=CCN1C[C@](C)(O)C(F)(F)C(F)(F)F | 2,228,871,729 | PIKWPRRLOSSGPH-IUCAKERBSA-N | 289.244 | 1.558 | 0 | 10 | CDAE | null | C[C@@]1(CO)C=CCN1C[C@](C)(O)C(F)(F)C(F)(F)F | true | CCC1(C)CCCC1CC(C)(C)C(C)(C)C(C)(C)C | C1=CCNC1 | 289.244 | 57.8296 | 1.5578 | 3 | 2 |
CCN(CC)[C@@H]1CCCN(C(=O)CC2(CN)CCC2)C1 | 382,574,945 | NULKDPPEAVKEAN-CQSZACIVSA-N | 281.444 | 1.838 | 0 | 10 | CDAE | null | CCN(CC)[C@@H]1CCCN(C(=O)CC2(CN)CCC2)C1 | true | CCC(CC)C1CCCC(C(C)CC2(CC)CCC2)C1 | O=C(CC1CCC1)N1CCCCC1 | 281.444 | 82.4784 | 1.8383 | 3 | 1 |
COC1([C@H](O)[C@H](N)CC[C@H]2CCOC2)CCCC1 | 2,031,049,553 | GXNJGHBLQLJEAH-YNEHKIRRSA-N | 257.374 | 1.451 | 0 | 10 | CDAE | null | COC1([C@H](O)[C@H](N)CC[C@H]2CCOC2)CCCC1 | true | CCC1(C(C)C(C)CCC2CCCC2)CCCC1 | C1CCC(CCCCC2CCOC2)C1 | 257.374 | 70.3502 | 1.4505 | 4 | 2 |
CCCN[C@@H](COC)CSc1nnc(COC)s1 | 2,034,147,519 | UKQLNCPGBXKIAD-VIFPVBQESA-N | 291.442 | 1.791 | 0 | 10 | CDAE | null | CCCN[C@@H](COC)CSc1nnc(COC)s1 | true | CCCCC(CCC)CCC1CCC(CCC)C1 | c1nncs1 | 291.442 | 75.3037 | 1.7912 | 7 | 1 |
CN(C(=O)COc1cnn(C)c1)[C@@H]1CCC(C)(C)C1 | 337,011,281 | MCSRSGUUEJYPBR-LLVKDONJSA-N | 265.357 | 1.836 | 0 | 10 | CDAE | null | CN(C(=O)COc1cnn(C)c1)[C@@H]1CCC(C)(C)C1 | true | CC1CCC(CCC(C)C(C)C2CCC(C)(C)C2)C1 | O=C(COc1cn[nH]c1)NC1CCCC1 | 265.357 | 72.893 | 1.836 | 4 | 0 |
CCOC(=O)[C@H]1C[C@H]1COc1ccc2c(c1)OCO2 | 2,088,361,641 | CIALRYPNMMVBBL-ONGXEEELSA-N | 264.277 | 1.993 | 0 | 10 | CDAE | null | CCOC(=O)[C@H]1C[C@H]1COc1ccc2c(c1)OCO2 | true | CCCC(C)C1CC1CCC1CCC2CCCC2C1 | c1cc2c(cc1OCC1CC1)OCO2 | 264.277 | 66.29 | 1.9933 | 5 | 0 |
CC[C@H]1CCN(C(=O)C2(OC)CCOCC2)[C@@H](CN)C1 | 691,996,642 | SPNSQDGJUUOQIK-QWHCGFSZSA-N | 284.4 | 1.158 | 0 | 10 | CDAE | null | CC[C@H]1CCN(C(=O)C2(OC)CCOCC2)[C@@H](CN)C1 | true | CCC1CCC(C(C)C2(CC)CCCCC2)C(CC)C1 | O=C(C1CCOCC1)N1CCCCC1 | 284.4 | 77.3634 | 1.1579 | 4 | 1 |
CN[C@@H](CN(CC(C)C)CC(F)(F)F)C(=O)O | 387,067,461 | XSGVNFSAUSFHDH-QMMMGPOBSA-N | 256.268 | 1.179 | 0 | 10 | CDAE | null | CN[C@@H](CN(CC(C)C)CC(F)(F)F)C(=O)O | true | CCC(CC(CC(C)C)CC(C)(C)C)C(C)C | 256.268 | 57.8165 | 1.1793 | 3 | 2 | |
CCC[C@@H]1N[C@H](C)C(=O)N1C[C@@H]1C[C@@H]2COCC[C@H]2O1 | 2,148,972,876 | LICTVADCWLGHBI-RKQHYHRCSA-N | 282.384 | 1.127 | 0 | 10 | CDAE | null | CCC[C@@H]1N[C@H](C)C(=O)N1C[C@@H]1C[C@@H]2COCC[C@H]2O1 | true | CCCC1CC(C)C(C)C1CC1CC2CCCCC2C1 | O=C1CNCN1CC1CC2COCCC2O1 | 282.384 | 75.2107 | 1.1269 | 4 | 1 |
CN1CCC[C@H](COC(=O)CC2CCOCC2)C1=O | 835,765,723 | INMSVDSVJNPMLW-GFCCVEGCSA-N | 269.341 | 1.215 | 0 | 10 | CDAE | null | CN1CCC[C@H](COC(=O)CC2CCOCC2)C1=O | true | CC(CCC1CCCC(C)C1C)CC1CCCCC1 | O=C(CC1CCOCC1)OCC1CCCNC1=O | 269.341 | 69.48 | 1.2147 | 4 | 0 |
CN1CCC[C@H]1COC(=O)[C@@]1(N)C[C@H]2CC[C@H]1C2 | 2,256,609,402 | GXTIFQWTHMESRJ-ZJQBRPOHSA-N | 252.358 | 1.141 | 0 | 10 | CDAE | null | CN1CCC[C@H]1COC(=O)[C@@]1(N)C[C@H]2CC[C@H]1C2 | true | CC1CCCC1CCC(C)C1(C)CC2CCC1C2 | O=C(OCC1CCCN1)C1CC2CCC1C2 | 252.358 | 68.9774 | 1.1413 | 4 | 1 |
COCC(CCC(=O)[C@]1(O)CC[C@@]2(C)C[C@H]21)COC | 2,130,978,067 | MOYWBHZKJACCBP-SNPRPXQTSA-N | 270.369 | 1.796 | 0 | 10 | CDAE | null | COCC(CCC(=O)[C@]1(O)CC[C@@]2(C)C[C@H]21)COC | true | CCCC(CCC)CCC(C)C1(C)CCC2(C)CC21 | C1CC2CC2C1 | 270.369 | 71.8808 | 1.7958 | 4 | 1 |
O=C(O)COCC(=O)NC1(C(F)F)CC2(CCC2)C1 | 1,876,059,155 | OCBKWULYEBMFGC-UHFFFAOYSA-N | 277.267 | 1.172 | 0 | 10 | CDAE | null | O=C(O)COCC(=O)NC1(C(F)F)CC2(CCC2)C1 | true | CC(C)CCCC(C)CC1(C(C)C)CC2(CCC2)C1 | C1CC2(C1)CCC2 | 277.267 | 60.8505 | 1.1718 | 3 | 2 |
CN[C@H]1CCC[C@H](CN(C)C[C@H]2[C@@H]3COC[C@@H]32)C1 | 2,054,271,707 | YRHVHBFNSCZMOW-YYFQZIEXSA-N | 252.402 | 1.589 | 0 | 10 | CDAE | null | CN[C@H]1CCC[C@H](CN(C)C[C@H]2[C@@H]3COC[C@@H]32)C1 | true | CCC1CCCC(CC(C)CC2C3CCCC32)C1 | C1CCC(CNCC2C3COCC23)CC1 | 252.402 | 73.5917 | 1.5888 | 3 | 1 |
CC[C@H](CN[C@]1(C(=O)O)CCN[C@H]2C[C@H]21)C(C)C | 2,324,335,189 | XMLJVYDMQIUWTF-NRWUCQMLSA-N | 254.374 | 1.463 | 0 | 10 | CDAE | null | CC[C@H](CN[C@]1(C(=O)O)CCN[C@H]2C[C@H]21)C(C)C | true | CCC(CCC1(C(C)C)CCCC2CC21)C(C)C | C1CNC2CC2C1 | 254.374 | 71.5032 | 1.4634 | 3 | 3 |
COC(=O)C[C@H](CNC(=O)N[C@@H](C)CCCO)C1CC1 | 596,473,823 | VCGAPVLSHQALGO-CMPLNLGQSA-N | 286.372 | 1.036 | 0 | 10 | CDAE | null | COC(=O)C[C@H](CNC(=O)N[C@@H](C)CCCO)C1CC1 | true | CCCCC(C)CC(C)CCC(CC(C)CC)C1CC1 | C1CC1 | 286.372 | 75.1632 | 1.0359 | 4 | 3 |
N[C@H](CCCCNC(=O)C1C[C@@H]2CC[C@H]2C1)C(=O)O | 2,132,549,343 | DEQXBUOIXIKQHP-JBLDHEPKSA-N | 268.357 | 1.121 | 0 | 10 | CDAE | null | N[C@H](CCCCNC(=O)C1C[C@@H]2CC[C@H]2C1)C(=O)O | true | CC(C)C(C)CCCCCC(C)C1CC2CCC2C1 | C1CC2CCC2C1 | 268.357 | 71.4099 | 1.121 | 3 | 3 |
CN(C[C@H]1[C@@H]2CCO[C@@H]21)C(=O)[C@@H]1CCCC[C@@H]1CN | 2,330,687,630 | DGHHOFVDKOETHG-DGTMBMJNSA-N | 266.385 | 1.245 | 0 | 10 | CDAE | null | CN(C[C@H]1[C@@H]2CCO[C@@H]21)C(=O)[C@@H]1CCCC[C@@H]1CN | true | CCC1CCCCC1C(C)C(C)CC1C2CCCC21 | O=C(NCC1C2CCOC21)C1CCCCC1 | 266.385 | 73.4764 | 1.2448 | 3 | 1 |
CCc1oncc1CN1CCOC[C@@H]1CC(=O)OC | 260,305,450 | ZJJLIPHEQUBYLR-NSHDSACASA-N | 268.313 | 1.001 | 0 | 10 | CDAE | null | CCc1oncc1CN1CCOC[C@@H]1CC(=O)OC | true | CCC(C)CC1CCCCC1CC1CCCC1CC | c1nocc1CN1CCOCC1 | 268.313 | 67.531 | 1.0009 | 6 | 0 |
Cc1ccc(CC(=O)NC2(CC(=O)O)CC2)cc1C | 398,251,752 | ANTSEFBBTZDENS-UHFFFAOYSA-N | 261.321 | 1.969 | 0 | 10 | CDAE | null | Cc1ccc(CC(=O)NC2(CC(=O)O)CC2)cc1C | true | CC(C)CC1(CC(C)CC2CCC(C)C(C)C2)CC1 | O=C(Cc1ccccc1)NC1CC1 | 261.321 | 71.9805 | 1.96944 | 2 | 2 |
N[C@@H]1CC[C@@H]2C[C@@]12CNCc1nc(C2CC2)ns1 | 2,259,615,053 | KHPFINZMLCOVHP-BREBYQMCSA-N | 264.398 | 1.633 | 0 | 10 | CDAE | null | N[C@@H]1CC[C@@H]2C[C@]21CNCc1nc(C2CC2)ns1 | false | CC1CCC2CC12CCCC1CCC(C2CC2)C1 | C1CC2CC2(CNCc2nc(C3CC3)ns2)C1 | 264.398 | 71.3401 | 1.6325 | 5 | 2 |
COC[C@@](NC(C)(C)C(F)F)(C(=O)O)C(C)C | 2,306,013,606 | XUPQZOZRAZMGSL-NSHDSACASA-N | 253.289 | 1.746 | 0 | 10 | CDAE | null | COC[C@@](NC(C)(C)C(F)F)(C(=O)O)C(C)C | true | CCCC(CC(C)(C)C(C)C)(C(C)C)C(C)C | 253.289 | 60.2995 | 1.7455 | 3 | 2 | |
O[C@@H]1CCC[C@H]1N1C[C@@H]2CN(Cc3ccccc3)C[C@H]2C1 | 705,911,077 | VMDNWFJHDHNHCW-WNRNVDISSA-N | 286.419 | 1.964 | 0 | 10 | CDAE | null | O[C@@H]1CCC[C@H]1N1C[C@@H]2CN(Cc3ccccc3)C[C@H]2C1 | true | CC1CCCC1C1CC2CC(CC3CCCCC3)CC2C1 | c1ccc(CN2CC3CN(C4CCCC4)CC3C2)cc1 | 286.419 | 83.9178 | 1.9636 | 3 | 1 |
CCCc1nc(C(=O)C[C@H]2CNC[C@@H](C)O2)ns1 | 2,058,813,741 | ZXCGAKOCCWDBTA-BDAKNGLRSA-N | 269.37 | 1.44 | 0 | 10 | CDAE | null | CCCc1nc(C(=O)C[C@H]2CNC[C@@H](C)O2)ns1 | true | CCCC1CCC(C(C)CC2CCCC(C)C2)C1 | O=C(CC1CNCCO1)c1ncsn1 | 269.37 | 70.0562 | 1.4403 | 6 | 1 |
CCOC(=O)C(CC)(C[C@@H](O)CC)C(=O)OCC | 126,328,488 | QXKUKUXETMIZBO-JTQLQIEISA-N | 260.33 | 1.67 | 0 | 10 | CDAE | null | CCOC(=O)C(CC)(C[C@@H](O)CC)C(=O)OCC | true | CCCC(C)C(CC)(CC(C)CC)C(C)CCC | 260.33 | 66.9048 | 1.67 | 5 | 1 | |
Cc1c(C(=O)NC(C(=O)O)C(=O)O)sc2ccccc12 | 313,204,153 | ZAZPDTIQDITFOI-UHFFFAOYSA-N | 293.3 | 1.477 | 0 | 10 | CDAE | null | Cc1c(C(=O)NC(C(=O)O)C(=O)O)sc2ccccc12 | true | CC(C)C(CC(C)C1CC2CCCCC2C1C)C(C)C | c1ccc2sccc2c1 | 293.3 | 73.0878 | 1.47732 | 4 | 3 |
CCOc1nnc(NC(=O)C[C@H](N)C(C)C)s1 | 2,021,743,159 | QHAOEEBQCYVPDW-ZETCQYMHSA-N | 258.347 | 1.249 | 0 | 10 | CDAE | null | CCOc1nnc(NC(=O)C[C@H](N)C(C)C)s1 | true | CCCC1CCC(CC(C)CC(C)C(C)C)C1 | c1nncs1 | 258.347 | 67.1381 | 1.2487 | 6 | 2 |
CC[C@@H](C(=O)N(C)CCCNC(=O)CC(C)(C)C)N(C)C | 1,351,243,959 | HISVXFQIAWQERB-ZDUSSCGKSA-N | 299.459 | 1.728 | 0 | 10 | CDAE | null | CC[C@@H](C(=O)N(C)CCCNC(=O)CC(C)(C)C)N(C)C | true | CCC(C(C)C)C(C)C(C)CCCCC(C)CC(C)(C)C | 299.459 | 87.1017 | 1.7275 | 3 | 1 | |
C[C@H](CN(C)C[C@H]1CCC[C@@](N)(C(=O)O)C1)C(F)F | 2,127,518,816 | DCHXKWAANMOQAU-NRUUGDAUSA-N | 278.343 | 1.792 | 0 | 10 | CDAE | null | C[C@H](CN(C)C[C@H]1CCC[C@@](N)(C(=O)O)C1)C(F)F | true | CC(CC1CCCC(C)(C(C)C)C1)CC(C)C(C)C | C1CCCCC1 | 278.343 | 69.1772 | 1.7917 | 3 | 2 |
C[C@@H]1CCNCC[C@H]1NC12COC(C(F)(F)F)(C1)C2 | 2,340,942,429 | IWWIWYQTDJCYRF-QYNFOATHSA-N | 278.318 | 1.828 | 0 | 10 | CDAE | null | C[C@@H]1CCNCC[C@H]1NC12COC(C(F)(F)F)(C1)C2 | true | CC1CCCCCC1CC12CCC(C(C)(C)C)(C1)C2 | C1CNCCC(NC23COC(C2)C3)C1 | 278.318 | 64.8944 | 1.828 | 3 | 2 |
CCO[C@@H](C(C)C)[C@H](O)c1ccc2nncn2n1 | 2,049,455,407 | YWBWLWWEPYHURG-NEPJUHHUSA-N | 250.302 | 1.219 | 0 | 10 | CDAE | null | CCO[C@@H](C(C)C)[C@H](O)c1ccc2nncn2n1 | true | CCCC(C(C)C)C(C)C1CCC2CCCC2C1 | c1cnn2cnnc2c1 | 250.302 | 65.9938 | 1.2188 | 6 | 1 |
O=C(N[C@@H]1CCc2ccccc2C1)[C@@H]1CCNC[C@H]1F | 2,164,580,019 | BPDICZKJXSGVQD-RBSFLKMASA-N | 276.355 | 1.608 | 0 | 10 | CDAE | null | O=C(N[C@@H]1CCc2ccccc2C1)[C@@H]1CCNC[C@H]1F | true | CC1CCCCC1C(C)CC1CCC2CCCCC2C1 | O=C(NC1CCc2ccccc2C1)C1CCNCC1 | 276.355 | 76.2704 | 1.6077 | 2 | 2 |
COCCOc1ccc(N[C@H]2CC[C@@H]2OC)cn1 | 724,170,786 | WAMZFWFIADFYGU-RYUDHWBXSA-N | 252.314 | 1.696 | 0 | 10 | CDAE | null | COCCOc1ccc(N[C@H]2CC[C@@H]2OC)cn1 | true | CCCCCC1CCC(CC2CCC2CC)CC1 | c1cncc(NC2CCC2)c1 | 252.314 | 69.0497 | 1.6961 | 5 | 1 |
CC(C)N[C@@H](CCN1CCCC[C@H]1C1CCC1)C(N)=O | 2,171,557,572 | BZKCZPOCXHFDMS-GJZGRUSLSA-N | 281.444 | 1.883 | 0 | 10 | CDAE | null | CC(C)N[C@@H](CCN1CCCC[C@H]1C1CCC1)C(N)=O | true | CC(C)CC(CCC1CCCCC1C1CCC1)C(C)C | C1CCC(C2CCC2)NC1 | 281.444 | 82.4241 | 1.883 | 3 | 2 |
CCN1C[C@H](n2c(C)nc3c2C[C@H](C)N[C@@H]3C)CC1=O | 1,921,400,713 | OBJMRCINAIOBSV-HOSYDEDBSA-N | 276.384 | 1.58 | 0 | 10 | CDAE | null | CCN1C[C@H](n2c(C)nc3c2C[C@H](C)N[C@@H]3C)CC1=O | true | CCC1CC(C2C(C)CC3C(C)CC(C)CC32)CC1C | O=C1CC(n2cnc3c2CCNC3)CN1 | 276.384 | 77.5887 | 1.58002 | 4 | 1 |
CC[C@@H]1CN[C@H]([C@@H](O)c2cn(C)nc2C(F)(F)F)C1 | 2,103,040,034 | YVEOGXSOXOQJKW-HGNGGELXSA-N | 277.29 | 1.86 | 0 | 10 | CDAE | null | CC[C@@H]1CN[C@H]([C@@H](O)c2cn(C)nc2C(F)(F)F)C1 | true | CCC1CCC(C(C)C2CC(C)CC2C(C)(C)C)C1 | c1n[nH]cc1CC1CCCN1 | 277.29 | 63.3585 | 1.8604 | 4 | 2 |
CCCc1cnnc([C@H](N)[C@@H](O)c2cnccc2C)c1 | 2,288,615,234 | ZYDXVBURWKKOHX-GJZGRUSLSA-N | 272.352 | 1.866 | 0 | 10 | CDAE | null | CCCc1cnnc([C@H](N)[C@@H](O)c2cnccc2C)c1 | true | CCCC1CCCC(C(C)C(C)C2CCCCC2C)C1 | c1cncc(CCc2cccnn2)c1 | 272.352 | 76.8892 | 1.86592 | 5 | 2 |
O=C(N[C@@H]1CC[C@H]2C[C@H]1CN2)[C@]12CCC[C@H]1OCC2 | 2,088,577,610 | PJNQSBLUHUCOBA-WHPHWUKISA-N | 264.369 | 1.202 | 0 | 10 | CDAE | null | O=C(N[C@@H]1CC[C@H]2C[C@H]1CN2)[C@]12CCC[C@H]1OCC2 | true | CC(CC1CCC2CCC1C2)C12CCCC1CCC2 | O=C(NC1CCC2CC1CN2)C12CCCC1OCC2 | 264.369 | 71.7034 | 1.2023 | 3 | 2 |
CCn1ccnc1C[C@H](NN)[C@]1(C)CCCS1 | 159,231,166 | GYNGXOKNUBGGNG-JQWIXIFHSA-N | 254.403 | 1.563 | 0 | 10 | CDAE | null | CCn1ccnc1C[C@H](NN)[C@]1(C)CCCS1 | true | CCC1CCCC1CC(CC)C1(C)CCCC1 | c1c[nH]c(CCC2CCCS2)n1 | 254.403 | 72.8131 | 1.5631 | 5 | 2 |
C[C@@H]1OCC[C@H]1CN(C)C[C@@H](C(N)=S)C1CC1 | 2,008,388,607 | JLYWYUKDSKNYRQ-ZMLRMANQSA-N | 256.415 | 1.656 | 0 | 10 | CDAE | null | C[C@@H]1OCC[C@H]1CN(C)C[C@@H](C(N)=S)C1CC1 | true | CC(CC1CCCC1C)CC(C(C)C)C1CC1 | C(CC1CC1)NCC1CCOC1 | 256.415 | 74.0174 | 1.6555 | 3 | 1 |
CCC(CC)C(=O)N[C@H](CO)[C@H](O)c1cccnc1 | 913,568,369 | UDTWCPWNAJQCPJ-CHWSQXEVSA-N | 266.341 | 1.028 | 0 | 10 | CDAE | null | CCC(CC)C(=O)N[C@H](CO)[C@H](O)c1cccnc1 | true | CCC(CC)C(C)CC(CC)C(C)C1CCCCC1 | c1ccncc1 | 266.341 | 72.2853 | 1.0283 | 4 | 3 |
C[C@H](CC(=O)NC[C@@H](NCCO)c1ccccc1)C1CC1 | 1,377,704,518 | KLLVXXCBQDEPFW-CZUORRHYSA-N | 290.407 | 1.862 | 0 | 10 | CDAE | null | C[C@H](CC(=O)NC[C@@H](NCCO)c1ccccc1)C1CC1 | true | CCCCC(CCC(C)CC(C)C1CC1)C1CCCCC1 | O=C(CCC1CC1)NCCc1ccccc1 | 290.407 | 83.7862 | 1.862 | 3 | 3 |
C[C@H]1CCN(C(=O)C2(O)Cc3ccccc3C2)C[C@H]1F | 1,645,660,103 | VRAGQHZBFWLWJF-SMDDNHRTSA-N | 277.339 | 1.723 | 0 | 10 | CDAE | null | C[C@H]1CCN(C(=O)C2(O)Cc3ccccc3C2)C[C@H]1F | true | CC1CCC(C(C)C2(C)CC3CCCCC3C2)CC1C | O=C(C1Cc2ccccc2C1)N1CCCCC1 | 277.339 | 74.0568 | 1.7228 | 2 | 1 |
Cc1nnn(C)c1[C@H](O)C(=O)c1ccc(F)cc1Cl | 2,097,888,283 | QSNGUPYKKQTNFH-LBPRGKRZSA-N | 283.69 | 1.832 | 0 | 10 | CDAE | null | Cc1nnn(C)c1[C@H](O)C(=O)c1ccc(F)cc1Cl | true | CC1CCC(C(C)C(C)C2C(C)CCC2C)C(C)C1 | O=C(Cc1cnn[nH]1)c1ccccc1 | 283.69 | 66.4403 | 1.83232 | 5 | 1 |
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