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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C[C@@H]1Cc2ccccc2N1C(=O)CN1CC2(COC2)C1 | 2,195,379,598 | DJCDBZJZMRKCCV-GFCCVEGCSA-N | 272.348 | 1.296 | 0 | 10 | CDAE | null | C[C@@H]1Cc2ccccc2N1C(=O)CN1CC2(COC2)C1 | true | CC(CC1CC2(CCC2)C1)C1C(C)CC2CCCCC21 | O=C(CN1CC2(COC2)C1)N1CCc2ccccc21 | 272.348 | 76.786 | 1.2964 | 3 | 0 |
CC[C@]1(C(=O)O)CCCCN1C(=O)[C@H]1[C@H](N)C1(C)C | 2,119,824,549 | IBCWCDCFLRKSMK-ISTVAULSSA-N | 268.357 | 1.216 | 0 | 10 | CDAE | null | CC[C@]1(C(=O)O)CCCCN1C(=O)[C@H]1[C@H](N)C1(C)C | true | CCC1(C(C)C)CCCCC1C(C)C1C(C)C1(C)C | O=C(C1CC1)N1CCCCC1 | 268.357 | 71.4682 | 1.2156 | 3 | 2 |
CN(C)[C@H]1CCC[C@@](CN)(N(C)Cc2cn(C)cn2)C1 | 2,160,349,624 | BRWBDFMZGDPPHI-LSDHHAIUSA-N | 279.432 | 1.054 | 0 | 10 | CDAE | null | CN(C)[C@H]1CCC[C@@](CN)(N(C)Cc2cn(C)cn2)C1 | true | CCC1(C(C)CC2CCC(C)C2)CCCC(C(C)C)C1 | c1nc(CNC2CCCCC2)c[nH]1 | 279.432 | 82.4034 | 1.0536 | 5 | 1 |
CN[C@H](COC[C@@H]1CCOC1)c1scc2c1OCCO2 | 691,507,000 | CWKKECGUCAPKGB-GHMZBOCLSA-N | 299.392 | 1.833 | 0 | 10 | CDAE | null | CN[C@H](COC[C@@H]1CCOC1)c1scc2c1OCCO2 | true | CCC(CCCC1CCCC1)C1CCC2CCCCC21 | c1sc(CCOCC2CCOC2)c2c1OCCO2 | 299.392 | 76.8547 | 1.8329 | 6 | 1 |
CC[C@H](F)C(=O)N[C@@H]1CCCN(CCc2ccnn2C)C1 | 1,366,894,154 | QBYOVJPSENKPGG-OCCSQVGLSA-N | 296.39 | 1.291 | 0 | 10 | CDAE | null | CC[C@H](F)C(=O)N[C@@H]1CCCN(CCc2ccnn2C)C1 | true | CCC(C)C(C)CC1CCCC(CCC2CCCC2C)C1 | c1cc(CCN2CCCCC2)[nH]n1 | 296.39 | 79.7037 | 1.2913 | 4 | 1 |
C[C@H]1CC[C@H](CNCc2ccc(C(=O)O)o2)OC1 | 2,053,736,927 | VCXCFBOUMXSBKC-VHSXEESVSA-N | 253.298 | 1.883 | 0 | 10 | CDAE | null | C[C@H]1CC[C@H](CNCc2ccc(C(=O)O)o2)OC1 | true | CC1CCC(CCCC2CCC(C(C)C)C2)CC1 | c1coc(CNCC2CCCCO2)c1 | 253.298 | 65.512 | 1.8825 | 4 | 2 |
C[C@@H](C[C@@H](OCCN)c1nnn(C)n1)C1CCC1 | 2,262,901,286 | CGJXXIGKABYCHL-GXSJLCMTSA-N | 253.35 | 1.053 | 0 | 10 | CDAE | null | C[C@@H](C[C@@H](OCCN)c1nnn(C)n1)C1CCC1 | true | CCCCC(CC(C)C1CCC1)C1CCC(C)C1 | C(Cc1nn[nH]n1)CC1CCC1 | 253.35 | 67.6674 | 1.0528 | 6 | 1 |
CC(F)(F)CC[C@@H](OCC(=O)O)[C@H]1CCNC1 | 2,252,120,514 | DVNGPBDPHUAABA-DTWKUNHWSA-N | 251.273 | 1.501 | 0 | 10 | CDAE | null | CC(F)(F)CC[C@@H](OCC(=O)O)[C@H]1CCNC1 | true | CC(C)CCC(CCC(C)(C)C)C1CCCC1 | C1CCNC1 | 251.273 | 58.2075 | 1.5011 | 3 | 2 |
O=C(O)[C@@H]([C@H]1COC2(CCNCC2)C1)C(F)(F)F | 2,063,236,690 | GBJFSFCHJLITLD-HTQZYQBOSA-N | 267.247 | 1.408 | 0 | 10 | CDAE | null | O=C(O)[C@@H]([C@H]1COC2(CCNCC2)C1)C(F)(F)F | true | CC(C)C(C1CCC2(CCCCC2)C1)C(C)(C)C | C1COC2(C1)CCNCC2 | 267.247 | 56.0745 | 1.4082 | 3 | 2 |
CC[C@@]1(C(=O)Nc2nc3ccc(C)cc3[nH]2)CCNC1=O | 868,528,074 | RVJNIFBFAWJRTP-OAHLLOKOSA-N | 286.335 | 1.726 | 0 | 10 | CDAE | null | CC[C@@]1(C(=O)Nc2nc3ccc(C)cc3[nH]2)CCNC1=O | true | CCC1(C(C)CC2CC3CCC(C)CC3C2)CCCC1C | O=C1NCCC1C(=O)Nc1nc2ccccc2[nH]1 | 286.335 | 79.8111 | 1.72612 | 3 | 3 |
Cc1nc(NC2C[C@@H]3CNC[C@H]3C2)nc(C)c1C(=O)O | 2,169,460,127 | DYESAESYDNVAIR-NXEZZACHSA-N | 276.34 | 1.202 | 0 | 10 | CDAE | null | Cc1nc(NC2C[C@@H]3CNC[C@H]3C2)nc(C)c1C(=O)O | true | CC(C)C1C(C)CC(CC2CC3CCCC3C2)CC1C | c1cnc(NC2CC3CNCC3C2)nc1 | 276.34 | 74.9597 | 1.20154 | 5 | 3 |
NCCCn1cnc(CN2CCC[C@]3(CCOC3)C2)c1 | 2,233,458,228 | JWHAJWWSGVVSHE-HNNXBMFYSA-N | 278.4 | 1.234 | 0 | 10 | CDAE | null | NCCCn1cnc(CN2CCC[C@]3(CCOC3)C2)c1 | true | CCCCC1CCC(CC2CCCC3(CCCC3)C2)C1 | c1nc(CN2CCCC3(CCOC3)C2)c[nH]1 | 278.4 | 78.2784 | 1.2344 | 5 | 1 |
OC[C@@H]1C[C@H]2CC[C@@H]1N2C[C@@H](O)c1ccc(F)cc1 | 2,296,886,051 | SWBCBPIPGVXONO-PMOUVXMZSA-N | 265.328 | 1.704 | 0 | 10 | CDAE | null | OC[C@@H]1C[C@H]2CC[C@@H]1N2C[C@@H](O)c1ccc(F)cc1 | true | CCC1CC2CCC1C2CC(C)C1CCC(C)CC1 | c1ccc(CCN2C3CCC2CC3)cc1 | 265.328 | 70.0686 | 1.7043 | 3 | 2 |
Cn1cnc2c(C(=O)[C@@H]3C[C@H](N)C34CCC4)ncnc21 | 2,192,126,334 | XYHUJTBHMDMIHL-IUCAKERBSA-N | 271.324 | 1.064 | 0 | 10 | CDAE | null | Cn1cnc2c(C(=O)[C@@H]3C[C@H](N)C34CCC4)ncnc21 | true | CC1CCC2C1CCCC2C(C)C1CC(C)C12CCC2 | O=C(c1ncnc2[nH]cnc12)C1CCC12CCC2 | 271.324 | 73.0009 | 1.0635 | 6 | 1 |
CCN(CCNC(=O)CC1CC(C)(C)C1)[C@H]1CCNC1=O | 1,493,006,766 | USKAWTJDSSNUTF-ZDUSSCGKSA-N | 295.427 | 1.139 | 0 | 10 | CDAE | null | CCN(CCNC(=O)CC1CC(C)(C)C1)[C@H]1CCNC1=O | true | CCC(CCCC(C)CC1CC(C)(C)C1)C1CCCC1C | O=C(CC1CCC1)NCCNC1CCNC1=O | 295.427 | 82.7934 | 1.1393 | 3 | 2 |
CN(C(=O)[C@@]1(N)C[C@@H]2CCCC[C@@H]21)C(C)(C)CO | 2,313,250,117 | SOHADXAYKIEGCB-COPLHBTASA-N | 254.374 | 1.123 | 0 | 10 | CDAE | null | CN(C(=O)[C@@]1(N)C[C@@H]2CCCC[C@@H]21)C(C)(C)CO | true | CCC(C)(C)C(C)C(C)C1(C)CC2CCCCC21 | C1CCC2CCC2C1 | 254.374 | 70.9182 | 1.1233 | 3 | 2 |
CC(C)c1c([C@H](O)[C@@H]2CNC[C@H]2C(F)(F)F)cnn1C | 2,234,803,361 | VSBMUBHPTHVQPT-HLUHBDAQSA-N | 291.317 | 1.975 | 0 | 10 | CDAE | null | CC(C)c1c([C@H](O)[C@@H]2CNC[C@H]2C(F)(F)F)cnn1C | true | CC(C)C1C(C)CCC1C(C)C1CCCC1C(C)(C)C | c1n[nH]cc1CC1CCNC1 | 291.317 | 68.1615 | 1.9748 | 4 | 2 |
CN[C@H](c1cnc2scnc2c1)[C@@H](O)c1cnns1 | 2,134,098,979 | PLOXPYWOYWDGLW-ZJUUUORDSA-N | 293.377 | 1.537 | 0 | 10 | CDAE | null | CN[C@H](c1cnc2scnc2c1)[C@@H](O)c1cnns1 | true | CCC(C1CCC2CCCC2C1)C(C)C1CCCC1 | c1nc2cc(CCc3cnns3)cnc2s1 | 293.377 | 74.0845 | 1.5369 | 8 | 2 |
C[C@@H]1NC[C@]1(OCC(=O)O)[C@H]1CCOC2(CCCC2)C1 | 2,290,556,508 | JGOGCTHEXBUXHT-SLEUVZQESA-N | 283.368 | 1.558 | 0 | 10 | CDAE | null | C[C@@H]1NC[C@]1(OCC(=O)O)[C@H]1CCOC2(CCCC2)C1 | true | CC(C)CCC1(C2CCCC3(CCCC3)C2)CCC1C | C1CCC2(C1)CC(C1CNC1)CCO2 | 283.368 | 73.6585 | 1.5575 | 4 | 2 |
CC(C)Oc1cncc(O[C@@H]2C[C@H]3CC[C@H]2NC3)n1 | 2,349,982,224 | LUZOWUAIGDIAJL-IJLUTSLNSA-N | 263.341 | 1.783 | 0 | 10 | CDAE | null | CC(C)Oc1cncc(O[C@@H]2C[C@H]3CC[C@H]2NC3)n1 | true | CC(C)CC1CCCC(CC2CC3CCC2CC3)C1 | c1cnc(OC2CC3CCC2NC3)cn1 | 263.341 | 71.3437 | 1.7831 | 5 | 1 |
CN(Cc1nncn1C)C(=O)CC1CC(C)(C)C1 | 354,979,745 | VJPBZJCWHGLKNX-UHFFFAOYSA-N | 250.346 | 1.6 | 0 | 10 | CDAE | null | CN(Cc1nncn1C)C(=O)CC1CC(C)(C)C1 | true | CC(CC1CC(C)(C)C1)C(C)CC1CCCC1C | O=C(CC1CCC1)NCc1nnc[nH]1 | 250.346 | 68.599 | 1.5998 | 4 | 0 |
CCN(C)[S@](N)(=O)=N[C@@H]1CCOCC12CCC2 | 1,948,620,872 | MQFLRBJUWKLXAC-BMLIUANNSA-N | 261.391 | 1.154 | 0 | 10 | CDAE | null | CCN(C)[S@](N)(=O)=N[C@@H]1CCOCC12CCC2 | true | CCC(C)C(C)(C)CC1CCCCC12CCC2 | C1COCC2(C1)CCC2 | 261.391 | 68.5698 | 1.154 | 3 | 1 |
COc1cc([C@H](OCCN)C2(OC)CCC2)ccn1 | 2,276,897,855 | WJPSCCFGMGCCMA-ZDUSSCGKSA-N | 266.341 | 1.676 | 0 | 10 | CDAE | null | COc1cc([C@H](OCCN)C2(OC)CCC2)ccn1 | true | CCCCC(C1CCCC(CC)C1)C1(CC)CCC1 | c1cc(CC2CCC2)ccn1 | 266.341 | 72.1274 | 1.6757 | 5 | 1 |
CSCC1(N)CC(N2CCC(N(C)C)CC2)C1 | 2,216,796,150 | VWRDDQJSCRQECV-UHFFFAOYSA-N | 257.447 | 1.235 | 0 | 10 | CDAE | null | CSCC1(N)CC(N2CCC(N(C)C)CC2)C1 | true | CCCC1(C)CC(C2CCC(C(C)C)CC2)C1 | C1CCN(C2CCC2)CC1 | 257.447 | 76.6044 | 1.2353 | 4 | 1 |
O=C(N[C@H]1C[C@H]1C1CC1)c1cnn(C2CCNCC2)c1 | 2,205,328,463 | SKANIUAYJZQJID-KBPBESRZSA-N | 274.368 | 1.336 | 0 | 10 | CDAE | null | O=C(N[C@H]1C[C@H]1C1CC1)c1cnn(C2CCNCC2)c1 | true | CC(CC1CC1C1CC1)C1CCC(C2CCCCC2)C1 | O=C(NC1CC1C1CC1)c1cnn(C2CCNCC2)c1 | 274.368 | 75.4529 | 1.3359 | 4 | 2 |
COC[C@H](C)N(C)CCCNC(=O)C1[C@H]2CCC[C@H]12 | 1,265,822,392 | QRCLVKVNEKCNQK-AVGNSLFASA-N | 268.401 | 1.506 | 0 | 10 | CDAE | null | COC[C@H](C)N(C)CCCNC(=O)C1[C@H]2CCC[C@H]12 | true | CCCC(C)C(C)CCCCC(C)C1C2CCCC21 | C1CC2CC2C1 | 268.401 | 75.9157 | 1.5055 | 3 | 1 |
CCN[C@](C)(CCCCN(C)C[C@@H]1CC[C@H]1C)C(N)=O | 2,236,172,682 | XVSNKPBWBZPBDR-IJEWVQPXSA-N | 283.46 | 1.988 | 0 | 10 | CDAE | null | CCN[C@](C)(CCCCN(C)C[C@@H]1CC[C@H]1C)C(N)=O | true | CCCC(C)(CCCCC(C)CC1CCC1C)C(C)C | C1CCC1 | 283.46 | 84.5121 | 1.9881 | 3 | 2 |
CC(C)[C@](C)(O)CN1C[C@H]2CC[C@H]1[C@H](C(=O)O)C2 | 394,783,975 | VRZJYFXFOAHDLX-KZVDOYCCSA-N | 255.358 | 1.579 | 0 | 10 | CDAE | null | CC(C)[C@](C)(O)CN1C[C@H]2CC[C@H]1[C@H](C(=O)O)C2 | true | CC(C)C1CC2CCC1C(CC(C)(C)C(C)C)C2 | C1CC2CCC1CN2 | 255.358 | 69.2896 | 1.5785 | 3 | 2 |
Cc1ccc(S(=O)(=O)NC[C@]2(C)CCCCN2)cc1N | 2,191,638,658 | WGFYLLUHSLWUSZ-AWEZNQCLSA-N | 297.424 | 1.388 | 0 | 10 | CDAE | null | Cc1ccc(S(=O)(=O)NC[C@]2(C)CCCCN2)cc1N | true | CC1CCC(C(C)(C)CCC2(C)CCCCC2)CC1C | O=S(=O)(NCC1CCCCN1)c1ccccc1 | 297.424 | 81.0386 | 1.38772 | 4 | 3 |
CC(=O)[C@H](NC(=O)CC1CCN(C)CC1)C1CC1 | 2,055,827,495 | CVCYKELTFVETSQ-AWEZNQCLSA-N | 252.358 | 1.202 | 0 | 10 | CDAE | null | CC(=O)[C@H](NC(=O)CC1CCN(C)CC1)C1CC1 | true | CC1CCC(CC(C)CC(C(C)C)C2CC2)CC1 | O=C(CC1CCNCC1)NCC1CC1 | 252.358 | 70.1737 | 1.2021 | 3 | 1 |
CCOC[C@H]1CCCCN1C(=O)C1CN([C@H]2CCOC2)C1 | 897,957,903 | QNUAKUCKAKCXNH-LSDHHAIUSA-N | 296.411 | 1.125 | 0 | 10 | CDAE | null | CCOC[C@H]1CCCCN1C(=O)C1CN([C@H]2CCOC2)C1 | true | CCCCC1CCCCC1C(C)C1CC(C2CCCC2)C1 | O=C(C1CN(C2CCOC2)C1)N1CCCCC1 | 296.411 | 80.132 | 1.1247 | 4 | 0 |
O=C(O)CO[C@]1(C2CCOCC2)CCCNC12CCC2 | 2,290,852,734 | ZWIREGXIXACPQW-HNNXBMFYSA-N | 283.368 | 1.559 | 0 | 10 | CDAE | null | O=C(O)CO[C@]1(C2CCOCC2)CCCNC12CCC2 | true | CC(C)CCC1(C2CCCCC2)CCCCC12CCC2 | C1CNC2(CCC2)C(C2CCOCC2)C1 | 283.368 | 73.6805 | 1.5591 | 4 | 2 |
C[C@](Sc1nc[nH]n1)(C(=O)O)c1ccc(N)cc1 | 2,327,011,219 | CQPZNWIQORIUNQ-LLVKDONJSA-N | 264.31 | 1.479 | 0 | 10 | CDAE | null | C[C@](Sc1nc[nH]n1)(C(=O)O)c1ccc(N)cc1 | true | CC1CCC(C(C)(CC2CCCC2)C(C)C)CC1 | c1ccc(CSc2nc[nH]n2)cc1 | 264.31 | 68.0819 | 1.479 | 5 | 3 |
Cc1ncnc(C)c1CN1CC[C@@H]2CCN(C)C[C@H]2C1 | 2,195,415,757 | FCRZFJWCVNJTPX-GJZGRUSLSA-N | 274.412 | 1.867 | 0 | 10 | CDAE | null | Cc1ncnc(C)c1CN1CC[C@@H]2CCN(C)C[C@H]2C1 | true | CC1CCC2CCC(CC3C(C)CCCC3C)CC2C1 | c1ncc(CN2CCC3CCNCC3C2)cn1 | 274.412 | 80.494 | 1.86704 | 4 | 0 |
Cc1nccnc1CN(C)C[C@H](N)[C@H]1CC[C@H](C)O1 | 2,116,052,022 | PRCWJWRNAJAVSX-VHRBIJSZSA-N | 264.373 | 1.112 | 0 | 10 | CDAE | null | Cc1nccnc1CN(C)C[C@H](N)[C@H]1CC[C@H](C)O1 | true | CC(CC(C)C1CCC(C)C1)CC1CCCCC1C | c1cnc(CNCCC2CCCO2)cn1 | 264.373 | 74.6474 | 1.11162 | 5 | 1 |
CCOCCCN[C@H]1CCN(C(=O)c2nccn2CC)C1 | 1,267,009,205 | SVYOAMIQUWIEPY-ZDUSSCGKSA-N | 294.399 | 1.134 | 0 | 10 | CDAE | null | CCOCCCN[C@H]1CCN(C(=O)c2nccn2CC)C1 | true | CCCCCCCC1CCC(C(C)C2CCCC2CC)C1 | O=C(c1ncc[nH]1)N1CCCC1 | 294.399 | 81.3222 | 1.1337 | 5 | 1 |
CC[C@@H]1CCN([C@H]2COCCC2(F)F)[C@@H]1C(=O)O | 2,049,270,063 | HYUZJLXTTONZPR-UTLUCORTSA-N | 263.284 | 1.596 | 0 | 10 | CDAE | null | CC[C@@H]1CCN([C@H]2COCCC2(F)F)[C@@H]1C(=O)O | true | CCC1CCC(C2CCCCC2(C)C)C1C(C)C | C1COCC(N2CCCC2)C1 | 263.284 | 60.6988 | 1.5957 | 3 | 1 |
Cc1cn(C)nc1CN1CCC[C@]2(CCCNC2=O)C1 | 2,163,271,780 | GFMQSLCWJTTYHP-OAHLLOKOSA-N | 276.384 | 1.221 | 0 | 10 | CDAE | null | Cc1cn(C)nc1CN1CCC[C@]2(CCCNC2=O)C1 | true | CC1CC(C)C(CC2CCCC3(CCCCC3C)C2)C1 | O=C1NCCCC12CCCN(Cc1cc[nH]n1)C2 | 276.384 | 77.1327 | 1.22072 | 4 | 1 |
Nc1cc(NC[C@H]2C[C@H]3CC[C@H]2N3)ccc1C(=O)O | 1,876,493,695 | PIXRSCUDRDSZPZ-ZDSQKVDBSA-N | 261.325 | 1.519 | 0 | 10 | CDAE | null | Nc1cc(NC[C@H]2C[C@H]3CC[C@H]2N3)ccc1C(=O)O | true | CC(C)C1CCC(CCC2CC3CCC2C3)CC1C | c1ccc(NCC2CC3CCC2N3)cc1 | 261.325 | 74.3561 | 1.5194 | 4 | 4 |
CN1CCCC[C@H]1CCO[C@H]1CCS(=O)(=O)C1 | 1,849,376,223 | DMRCTBOIXLEFMC-RYUDHWBXSA-N | 261.387 | 1.065 | 0 | 10 | CDAE | null | CN1CCCC[C@H]1CCO[C@H]1CCS(=O)(=O)C1 | true | CC1CCCCC1CCCC1CCC(C)(C)C1 | O=S1(=O)CCC(OCCC2CCCCN2)C1 | 261.387 | 67.8968 | 1.0645 | 4 | 0 |
O=C(CC1CCC(C(=O)O)CC1)N[C@H](CCO)C(F)F | 2,187,691,881 | QZWUXHPJPAFWGV-UDNWOFFPSA-N | 293.31 | 1.4 | 0 | 10 | CDAE | null | O=C(CC1CCC(C(=O)O)CC1)N[C@H](CCO)C(F)F | true | CCCC(CC(C)CC1CCC(C(C)C)CC1)C(C)C | C1CCCCC1 | 293.31 | 67.3383 | 1.3998 | 3 | 3 |
COc1ccnc(N2CC[C@H](C)[C@](C)(O)C2)c1C | 2,072,079,151 | DAXMUWWABNNARQ-IINYFYTJSA-N | 250.342 | 1.996 | 0 | 10 | CDAE | null | COc1ccnc(N2CC[C@H](C)[C@](C)(O)C2)c1C | true | CCC1CCCC(C2CCC(C)C(C)(C)C2)C1C | c1ccc(N2CCCCC2)nc1 | 250.342 | 72.1438 | 1.99582 | 4 | 1 |
CCOC1(C)CN(C(=O)NC[C@@H]2CCC[C@H]2OC)C1 | 458,619,508 | MOWMRHYLYNJJHK-NWDGAFQWSA-N | 270.373 | 1.622 | 0 | 10 | CDAE | null | CCOC1(C)CN(C(=O)NC[C@@H]2CCC[C@H]2OC)C1 | true | CCCC1(C)CC(C(C)CCC2CCCC2CC)C1 | O=C(NCC1CCCC1)N1CCC1 | 270.373 | 73.1407 | 1.6219 | 3 | 1 |
N[C@@]1(CO)CC[C@H](N2C[C@@H]3C[C@@H](C(F)(F)F)[C@@H]3C2)C1 | 2,338,040,245 | BLIQXETXXZPUCZ-HGCLJGPKSA-N | 278.318 | 1.359 | 0 | 10 | CDAE | null | N[C@@]1(CO)CC[C@H](N2C[C@@H]3C[C@@H](C(F)(F)F)[C@@H]3C2)C1 | true | CCC1(C)CCC(C2CC3CC(C(C)(C)C)C3C2)C1 | C1CCC(N2CC3CCC3C2)C1 | 278.318 | 64.3582 | 1.3589 | 3 | 2 |
CC(C)CNC(=O)[C@@H](C)NC(=O)c1ccc(S)cc1 | 232,589,903 | HFBWJEJBSBFKSA-SNVBAGLBSA-N | 280.393 | 1.866 | 0 | 10 | CDAE | null | CC(C)CNC(=O)[C@@H](C)NC(=O)c1ccc(S)cc1 | true | CC(C)CCC(C)C(C)CC(C)C1CCC(C)CC1 | c1ccccc1 | 280.393 | 78.4699 | 1.8658 | 3 | 3 |
CC(C)n1nncc1[C@H](O)[C@]12C[C@@H]1[C@@H]1CC[C@H](C2)N1 | 2,329,439,278 | GGXYUYRXKYPKTO-SSYGJKRZSA-N | 262.357 | 1.423 | 0 | 10 | CDAE | null | CC(C)n1nncc1[C@H](O)[C@@]12C[C@H]3CC[C@H](N3)[C@H]1C2 | false | CC(C)C1CCCC1C(C)C12CC3CCC(C3)C1C2 | c1nn[nH]c1CC12CC3CCC(N3)C1C2 | 262.357 | 70.4695 | 1.423 | 5 | 2 |
O=C(O)[C@](N[C@H]1[C@@H]2CCO[C@@H]21)(C1CCC1)C1CC1 | 2,324,655,434 | WFUKJFPZGDBSFS-MNXVOIDGSA-N | 251.326 | 1.397 | 0 | 10 | CDAE | null | O=C(O)[C@](N[C@H]1[C@@H]2CCO[C@@H]21)(C1CCC1)C1CC1 | true | CC(C)C(CC1C2CCCC21)(C1CCC1)C1CC1 | C1CC(C(NC2C3CCOC32)C2CC2)C1 | 251.326 | 65.2025 | 1.3968 | 3 | 2 |
C[C@@H]1C[C@@](O)(C(=O)C2CC3(CC3)C2)CCS1(=O)=O | 2,036,296,871 | QAPHULPBXDEKPA-NOZJJQNGSA-N | 272.366 | 1.074 | 0 | 10 | CDAE | null | C[C@@H]1C[C@@](O)(C(=O)C2CC3(CC3)C2)CCS1(=O)=O | true | CC1CC(C)(C(C)C2CC3(CC3)C2)CCC1(C)C | O=C(C1CCS(=O)(=O)CC1)C1CC2(CC2)C1 | 272.366 | 66.8306 | 1.0739 | 4 | 1 |
CC[C@@H]1CCOC[C@]1(O)[C@H](CC[C@@H](C)COC)NC | 2,130,954,504 | XZLDPIJPVBGLPR-APIJFGDWSA-N | 273.417 | 1.815 | 0 | 10 | CDAE | null | CC[C@@H]1CCOC[C@]1(O)[C@H](CC[C@@H](C)COC)NC | true | CCCC(C)CCC(CC)C1(C)CCCCC1CC | C1CCOCC1 | 273.417 | 77.2885 | 1.8147 | 4 | 2 |
C[C@H](O)CCCN1C[C@H]2CC[C@H]1CN2C(=O)CCCF | 1,506,701,868 | HHJVFPOBUJZGOC-MELADBBJSA-N | 286.391 | 1.572 | 0 | 10 | CDAE | null | C[C@H](O)CCCN1C[C@H]2CC[C@H]1CN2C(=O)CCCF | true | CCCCC(C)C1CC2CCC1CC2CCCC(C)C | C1CC2CNC1CN2 | 286.391 | 76.2198 | 1.5723 | 3 | 1 |
C[C@@H](NC[C@@H]1CCC2(CC2)CO1)c1ncnn1C | 2,084,501,291 | IHROAUOXECNHNR-MNOVXSKESA-N | 250.346 | 1.425 | 0 | 10 | CDAE | null | C[C@@H](NC[C@@H]1CCC2(CC2)CO1)c1ncnn1C | true | CC1CCCC1C(C)CCC1CCC2(CC1)CC2 | c1n[nH]c(CNCC2CCC3(CC3)CO2)n1 | 250.346 | 68.0617 | 1.4249 | 5 | 1 |
CC(C)N1CCC([C@@]2(C)OC[C@H](CCO)O2)CC1 | 258,517,633 | GMHQKZCNZHYXAY-KBPBESRZSA-N | 257.374 | 1.621 | 0 | 10 | CDAE | null | CC(C)N1CCC([C@@]2(C)OC[C@H](CCO)O2)CC1 | true | CCCC1CCC(C)(C2CCC(C(C)C)CC2)C1 | C1CC(C2OCCO2)CCN1 | 257.374 | 70.3658 | 1.6208 | 4 | 1 |
COc1c(C)cc(C)cc1[C@H](CN)OCCN(C)C | 585,914,229 | BIIOMUIJRNKSHA-AWEZNQCLSA-N | 266.385 | 1.89 | 0 | 10 | CDAE | null | COc1c(C)cc(C)cc1[C@H](CN)OCCN(C)C | true | CCC(CCCC(C)C)C1CC(C)CC(C)C1CC | c1ccccc1 | 266.385 | 78.7694 | 1.89004 | 4 | 1 |
CC(C)Nc1ncccc1C(=O)OCCO[C@@H]1CCOC1 | 922,487,536 | SPDXUZWVLRAILJ-GFCCVEGCSA-N | 294.351 | 1.864 | 0 | 10 | CDAE | null | CC(C)Nc1ncccc1C(=O)OCCO[C@@H]1CCOC1 | true | CC(C)CC1CCCCC1C(C)CCCCC1CCCC1 | O=C(OCCOC1CCOC1)c1cccnc1 | 294.351 | 78.4542 | 1.8642 | 6 | 1 |
C[C@@H](N[C@@H]1CCS(=O)(=O)C1)c1cc(F)cc(F)c1 | 94,825,906 | PZKRJISZYDWIDZ-PRHODGIISA-N | 275.32 | 1.803 | 0 | 10 | CDAE | null | C[C@@H](N[C@@H]1CCS(=O)(=O)C1)c1cc(F)cc(F)c1 | true | CC1CC(C)CC(C(C)CC2CCC(C)(C)C2)C1 | O=S1(=O)CCC(NCc2ccccc2)C1 | 275.32 | 64.9675 | 1.8025 | 3 | 1 |
C[C@@H](O)c1ccc(N2CCC(N(C)C)CC2)nn1 | 2,034,533,410 | PDTZZNLVHZRFSB-SNVBAGLBSA-N | 250.346 | 1.06 | 0 | 10 | CDAE | null | C[C@@H](O)c1ccc(N2CCC(N(C)C)CC2)nn1 | true | CC(C)C1CCC(C2CCC(C(C)C)CC2)CC1 | c1cnnc(N2CCCCC2)c1 | 250.346 | 71.5878 | 1.0603 | 5 | 1 |
O=C(Cc1ccccc1)NC[C@@H]1CCN(C2CC2)C1 | 193,024,545 | JNRTURDUWBJZAU-AWEZNQCLSA-N | 258.365 | 1.83 | 0 | 10 | CDAE | null | O=C(Cc1ccccc1)NC[C@@H]1CCN(C2CC2)C1 | true | CC(CCC1CCC(C2CC2)C1)CC1CCCCC1 | O=C(Cc1ccccc1)NCC1CCN(C2CC2)C1 | 258.365 | 75.8577 | 1.8296 | 2 | 1 |
C[C@@H]1CC[C@H](O[C@]2(C(=O)O)CC[C@@H]3CNC[C@H]32)C1 | 1,919,014,145 | NOQADHVBNCMHBH-YGEZULPYSA-N | 253.342 | 1.644 | 0 | 10 | CDAE | null | C[C@@H]1CC[C@H](O[C@]2(C(=O)O)CC[C@@H]3CNC[C@H]32)C1 | true | CC1CCC(CC2(C(C)C)CCC3CCCC32)C1 | C1CCC(OC2CCC3CNCC32)C1 | 253.342 | 67.3385 | 1.6444 | 3 | 2 |
CC(C)[C@H](CC(=O)O)CC(=O)N1CCCC[C@@]1(C)CO | 2,152,041,243 | WHRHDWOFZWXBLW-WFASDCNBSA-N | 285.384 | 1.887 | 0 | 10 | CDAE | null | CC(C)[C@H](CC(=O)O)CC(=O)N1CCCC[C@@]1(C)CO | true | CCC1(C)CCCCC1C(C)CC(CC(C)C)C(C)C | C1CCNCC1 | 285.384 | 76.2526 | 1.8869 | 3 | 2 |
CN(C[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1N)C[C@@H]1C[C@H]2CC[C@H]1O2 | 2,111,779,777 | YLQKMUMQLJSTRP-JBZLLULBSA-N | 264.413 | 1.859 | 0 | 10 | CDAE | null | CN(C[C@@H]1C[C@H]2CC[C@H]1O2)C[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1N | false | CC(CC1CC2CCC1C2)CC1C2CCC(C2)C1C | C1CC2CC1CC2CNCC1CC2CCC1O2 | 264.413 | 75.7954 | 1.8591 | 3 | 1 |
Cc1ccccc1NC(=O)[C@H]1COC2(CN)CC1C2 | 2,342,992,583 | RFHNHSKWZOJFIG-AVERBVTBSA-N | 260.337 | 1.687 | 0 | 10 | CDAE | null | Cc1ccccc1NC(=O)[C@H]1COC2(CN)CC1C2 | true | CCC12CCC(C(C)CC3CCCCC3C)C(C1)C2 | O=C(Nc1ccccc1)C1COC2CC1C2 | 260.337 | 73.7601 | 1.68742 | 3 | 2 |
CO[C@H]1CC(F)(F)CC[C@H]1NCCOCCC(=N)NO | 2,162,071,830 | OKVUATYPLVGTSZ-ZJUUUORDSA-N | 295.33 | 1.142 | 0 | 10 | CDAE | null | CO[C@H]1CC(F)(F)CC[C@H]1NCCOCCC(=N)NO | true | CCC(C)CCCCCCC1CCC(C)(C)CC1CC | C1CCCCC1 | 295.33 | 69.4706 | 1.14157 | 5 | 4 |
C[C@H](O)[C@H]1CCN(CCC(=O)Nc2cccc(CN)c2)C1 | 167,672,143 | FRIFNFOTFLSTIH-JSGCOSHPSA-N | 291.395 | 1.177 | 0 | 10 | CDAE | null | C[C@H](O)[C@H]1CCN(CCC(=O)Nc2cccc(CN)c2)C1 | true | CCC1CCCC(CC(C)CCC2CCC(C(C)C)C2)C1 | O=C(CCN1CCCC1)Nc1ccccc1 | 291.395 | 83.8079 | 1.1766 | 4 | 3 |
CO[C@H](C)CC[C@H](N)[C@@H](O)c1cccc2c1OCC2 | 2,109,243,509 | ZMRVKRRLMROIFX-SWHYSGLUSA-N | 265.353 | 1.797 | 0 | 10 | CDAE | null | CO[C@H](C)CC[C@H](N)[C@@H](O)c1cccc2c1OCC2 | true | CCC(C)CCC(C)C(C)C1CCCC2CCCC21 | c1ccc2c(c1)CCO2 | 265.353 | 74.2812 | 1.7973 | 4 | 2 |
CN[C@@H]1CCSC[C@H]1NC(=O)c1cccn2nccc12 | 2,198,299,401 | YCBHWGNYAOAOJS-VXGBXAGGSA-N | 290.392 | 1.158 | 0 | 10 | CDAE | null | CN[C@@H]1CCSC[C@H]1NC(=O)c1cccn2nccc12 | true | CCC1CCCCC1CC(C)C1CCCC2CCCC21 | O=C(NC1CCCSC1)c1cccn2nccc12 | 290.392 | 81.2359 | 1.1576 | 5 | 2 |
CN(C[C@H]1CC12CC2)S(=O)(=O)CC(C)(C)CN | 2,001,351,486 | BSOKARHLNDMELF-SNVBAGLBSA-N | 260.403 | 1.033 | 0 | 10 | CDAE | null | CN(C[C@H]1CC12CC2)S(=O)(=O)CC(C)(C)CN | true | CCC(C)(C)CC(C)(C)C(C)CC1CC12CC2 | C1CC12CC2 | 260.403 | 69.0262 | 1.033 | 3 | 1 |
CCCN[C@@](C)(CO)C[C@H](C)N1CC[C@@H]2C[C@@H]2C1 | 2,308,713,332 | KVMPGKMEMBWAIC-GBJTYRQASA-N | 254.418 | 1.857 | 0 | 10 | CDAE | null | CCCN[C@@](C)(CO)C[C@H](C)N1CC[C@@H]2C[C@@H]2C1 | true | CCCCC(C)(CC)CC(C)C1CCC2CC2C1 | C1CC2CC2CN1 | 254.418 | 75.6505 | 1.8574 | 3 | 2 |
CN(C[C@@H]1CCOC1)CC1(C(F)F)CCNCC1 | 2,261,210,592 | QMUQCZQHDNOHEX-NSHDSACASA-N | 262.344 | 1.59 | 0 | 10 | CDAE | null | CN(C[C@@H]1CCOC1)CC1(C(F)F)CCNCC1 | true | CC(CC1CCCC1)CC1(C(C)C)CCCCC1 | C1CC(CNCC2CCOC2)CCN1 | 262.344 | 66.9637 | 1.5896 | 3 | 1 |
C[C@H](CN(C)C(=O)[C@@H]1CCN(C)C1)NCc1ccns1 | 1,485,956,160 | UKPJTHIJAXNWKG-VXGBXAGGSA-N | 296.44 | 1.031 | 0 | 10 | CDAE | null | C[C@H](CN(C)C(=O)[C@@H]1CCN(C)C1)NCc1ccns1 | true | CC(CCC1CCCC1)CC(C)C(C)C1CCC(C)C1 | O=C(NCCNCc1ccns1)C1CCNC1 | 296.44 | 81.6567 | 1.0313 | 5 | 1 |
CO[C@@H]1C[C@@H](NC[C@@H]2CCCS2(=O)=O)C12CCC2 | 308,368,953 | NVDFEATWSCBRIJ-QJPTWQEYSA-N | 273.398 | 1.111 | 0 | 10 | CDAE | null | CO[C@@H]1C[C@@H](NC[C@@H]2CCCS2(=O)=O)C12CCC2 | true | CCC1CC(CCC2CCCC2(C)C)C12CCC2 | O=S1(=O)CCCC1CNC1CCC12CCC2 | 273.398 | 70.2975 | 1.1108 | 4 | 1 |
Cc1ccc([C@H](CN)N2CC[C@H]3COC[C@@H]3C2)cc1 | 690,317,650 | VFFUESDJRVJVLI-JYJNAYRXSA-N | 260.381 | 1.963 | 0 | 10 | CDAE | null | Cc1ccc([C@H](CN)N2CC[C@H]3COC[C@@H]3C2)cc1 | true | CCC(C1CCC(C)CC1)C1CCC2CCCC2C1 | c1ccc(CN2CCC3COCC3C2)cc1 | 260.381 | 76.9634 | 1.96312 | 3 | 1 |
CCC[C@@](C)(CO)NC(=O)C1(Br)CCC1 | 1,960,900,363 | PUAQFORMLNCTSH-JTQLQIEISA-N | 278.19 | 1.971 | 0 | 10 | CDAE | null | CCC[C@@](C)(CO)NC(=O)C1(Br)CCC1 | true | CCCC(C)(CC)CC(C)C1(C)CCC1 | C1CCC1 | 278.19 | 64.0505 | 1.9713 | 2 | 2 |
CC[C@]1(C)C[C@@H](N[C@@](C)(CCN(C)C)C(=O)O)CO1 | 2,350,039,131 | JIQYPNXZMQBOKL-BNOWGMLFSA-N | 272.389 | 1.329 | 0 | 10 | CDAE | null | CC[C@]1(C)C[C@@H](N[C@@](C)(CCN(C)C)C(=O)O)CO1 | true | CCC1(C)CCC(CC(C)(CCC(C)C)C(C)C)C1 | C1CCOC1 | 272.389 | 75.4005 | 1.3286 | 4 | 2 |
CCN=c1ccc(N2CCN(C(=O)CC(C)C)CC2)n[nH]1 | 585,487,860 | JRUPQWCWOMJTAU-UHFFFAOYSA-N | 291.399 | 1.025 | 0 | 10 | CDAE | null | CCN=c1ccc(N2CCN(C(=O)CC(C)C)CC2)n[nH]1 | true | CCCC1CCC(C2CCC(C(C)CC(C)C)CC2)CC1 | N=c1ccc(N2CCNCC2)n[nH]1 | 291.399 | 82.9397 | 1.025 | 4 | 1 |
COC[C@H](NC(=O)CCC[C@@H](N)C(C)C)C(F)(F)F | 2,336,563,342 | ANKUZCBCQKDREX-ZJUUUORDSA-N | 284.322 | 1.834 | 0 | 10 | CDAE | null | COC[C@H](NC(=O)CCC[C@@H](N)C(C)C)C(F)(F)F | true | CCCC(CC(C)CCCC(C)C(C)C)C(C)(C)C | 284.322 | 66.5261 | 1.8335 | 3 | 2 | |
O=C1CCN(C(=O)Nc2cnn(C(F)(F)F)c2)C1 | 2,257,712,710 | WKZXQHCVSXLRDG-UHFFFAOYSA-N | 262.191 | 1.166 | 0 | 10 | CDAE | null | O=C1CCN(C(=O)Nc2cnn(C(F)(F)F)c2)C1 | true | CC1CCC(C(C)CC2CCC(C(C)(C)C)C2)C1 | O=C1CCN(C(=O)Nc2cn[nH]c2)C1 | 262.191 | 53.7407 | 1.1661 | 4 | 1 |
C[C@H](CNC1CC1)CS(=O)(=O)NCCCC(C)(C)F | 2,127,133,404 | ZPCWSFJZRWPOFB-LLVKDONJSA-N | 294.436 | 1.822 | 0 | 10 | CDAE | null | C[C@H](CNC1CC1)CS(=O)(=O)NCCCC(C)(C)F | true | CC(CCC1CC1)CC(C)(C)CCCCC(C)(C)C | C1CC1 | 294.436 | 76.3992 | 1.8222 | 3 | 2 |
O=C(O)[C@H]1[C@H]2[C@@H]1OCCN2CC1CC2(CCCC2)C1 | 2,265,192,235 | LMOASGANXAGJPN-RWMBFGLXSA-N | 265.353 | 1.741 | 0 | 10 | CDAE | null | O=C(O)[C@@H]1[C@H]2OCCN(CC3CC4(CCCC4)C3)[C@H]21 | false | CC(C)C1C2CCCC(CC3CC4(CCCC4)C3)C21 | C1CCC2(C1)CC(CN1CCOC3CC31)C2 | 265.353 | 69.8518 | 1.7406 | 3 | 1 |
CC(C)Oc1ncnc(N[C@@H]2CCSC2)c1N | 231,345,108 | HBKZENBRLFNUFU-MRVPVSSYSA-N | 254.359 | 1.763 | 0 | 10 | CDAE | null | CC(C)Oc1ncnc(N[C@@H]2CCSC2)c1N | true | CC(C)CC1CCCC(CC2CCCC2)C1C | c1cc(NC2CCSC2)ncn1 | 254.359 | 71.5611 | 1.7634 | 6 | 2 |
CC[C@@H](C)[C@@H](CN)N(C)CCS(=O)(=O)C(C)C | 2,003,953,589 | UKWVKSCQKHZKSA-VXGBXAGGSA-N | 264.435 | 1.115 | 0 | 10 | CDAE | null | CC[C@@H](C)[C@@H](CN)N(C)CCS(=O)(=O)C(C)C | true | CCC(C)C(CC)C(C)CCC(C)(C)C(C)C | 264.435 | 73.8502 | 1.1148 | 4 | 1 | |
CN=c1cc([N+](=O)[O-])cc(N2CCC[C@@H]2C[C@H](C)O)[nH]1 | 380,086,236 | CALXBPQLFWPPNW-VHSXEESVSA-N | 280.328 | 1.193 | 0 | 10 | CDAE | null | CN=c1cc([N+](=O)[O-])cc(N2CCC[C@@H]2C[C@H](C)O)[nH]1 | true | CCC1CC(C(C)C)CC(C2CCCC2CC(C)C)C1 | N=c1cccc(N2CCCC2)[nH]1 | 280.328 | 75.5999 | 1.1931 | 5 | 2 |
C[C@H](ONC(=O)N[C@H]1CCCC[C@H]1C(F)(F)F)C(=O)O | 2,144,659,248 | VIQXJQUHBJIEFB-RNJXMRFFSA-N | 298.261 | 1.811 | 0 | 10 | CDAE | null | C[C@H](ONC(=O)N[C@H]1CCCC[C@H]1C(F)(F)F)C(=O)O | true | CC(CCC(C)C(C)C)CC1CCCCC1C(C)(C)C | C1CCCCC1 | 298.261 | 61.6512 | 1.8114 | 3 | 3 |
CN(CCN1CCCCCC1)C(=O)[C@H]1CCNC[C@@H]1F | 2,170,103,868 | FOGDKRFZRRQFNA-KBPBESRZSA-N | 285.407 | 1.268 | 0 | 10 | CDAE | null | CN(CCN1CCCCCC1)C(=O)[C@H]1CCNC[C@@H]1F | true | CC(CCC1CCCCCC1)C(C)C1CCCCC1C | O=C(NCCN1CCCCCC1)C1CCNCC1 | 285.407 | 78.4177 | 1.2684 | 3 | 1 |
CCOC[C@H](NC(=O)[C@@H]1CCCC(F)(F)C1)C(=O)O | 2,101,425,455 | VGHQDWINSYAQSK-BDAKNGLRSA-N | 279.283 | 1.418 | 0 | 10 | CDAE | null | CCOC[C@H](NC(=O)[C@@H]1CCCC(F)(F)C1)C(=O)O | true | CCCCC(CC(C)C1CCCC(C)(C)C1)C(C)C | C1CCCCC1 | 279.283 | 62.9645 | 1.4178 | 3 | 2 |
Cc1cc(C)c(CN(C)C[C@@H](O)CC(=O)O)c(C)c1 | 258,798,560 | NCKOQSKQWPZPKD-ZDUSSCGKSA-N | 265.353 | 1.879 | 0 | 10 | CDAE | null | Cc1cc(C)c(CN(C)C[C@@H](O)CC(=O)O)c(C)c1 | true | CC(C)CC(C)CC(C)CC1C(C)CC(C)CC1C | c1ccccc1 | 265.353 | 75.2466 | 1.87926 | 3 | 2 |
CCN[C@H](CC(C)C)CN1C[C@H]2CN(C)C[C@]2(C)C1 | 2,142,660,175 | LBVJWSRQWZHFEW-BZUAXINKSA-N | 267.461 | 1.894 | 0 | 10 | CDAE | null | CCN[C@H](CC(C)C)CN1C[C@H]2CN(C)C[C@]2(C)C1 | true | CCCC(CC(C)C)CC1CC2CC(C)CC2(C)C1 | C1NCC2CNCC12 | 267.461 | 82.4537 | 1.8941 | 3 | 1 |
O=C(O)[C@@H]1C[C@]12CC[C@@H]2NCc1ccnn1C1CC1 | 1,879,758,999 | LMYZJOBWPLXZSB-SGMGOOAPSA-N | 261.325 | 1.561 | 0 | 10 | CDAE | null | O=C(O)[C@@H]1C[C@]12CC[C@@H]2NCc1ccnn1C1CC1 | true | CC(C)C1CC12CCC2CCC1CCCC1C1CC1 | c1cc(CNC2CCC23CC3)n(C2CC2)n1 | 261.325 | 68.5355 | 1.5609 | 4 | 2 |
COC(=O)CCN(CC(C)C)C(=O)C[C@@H]1CN[C@H](C)C1 | 2,285,685,584 | FHEYPOSHTKCIJL-CHWSQXEVSA-N | 284.4 | 1.422 | 0 | 10 | CDAE | null | COC(=O)CCN(CC(C)C)C(=O)C[C@@H]1CN[C@H](C)C1 | true | CCC(C)CCC(CC(C)C)C(C)CC1CCC(C)C1 | C1CCNC1 | 284.4 | 78.2397 | 1.4222 | 4 | 1 |
CCCN[C@@H](Cc1nnc(C)s1)c1cc(OC)n(C)n1 | 698,853,196 | HPBUAEHHNWYZQN-JTQLQIEISA-N | 295.412 | 1.872 | 0 | 10 | CDAE | null | CCCN[C@@H](Cc1nnc(C)s1)c1cc(OC)n(C)n1 | true | CCCCC(CC1CCC(C)C1)C1CC(C)C(CC)C1 | c1cc(CCc2nncs2)n[nH]1 | 295.412 | 79.1447 | 1.87202 | 7 | 1 |
CN(C[C@H]1CCCN1)C(=O)C1C[C@@H]2CC[C@H](C1)O2 | 1,970,317,320 | AMYAFYGATBXBAK-HYWTVENDSA-N | 252.358 | 1.154 | 0 | 10 | CDAE | null | CN(C[C@H]1CCCN1)C(=O)C1C[C@H]2CC[C@@H](C1)O2 | false | CC(CC1CCCC1)C(C)C1CC2CCC(C2)C1 | O=C(NCC1CCCN1)C1CC2CCC(C1)O2 | 252.358 | 69.2807 | 1.1544 | 3 | 1 |
N[C@H](c1scc2c1OCCO2)[C@H](O)[C@@H]1C[C@@H]2CC[C@H]1O2 | 2,354,992,127 | ABUIZTRHYOGODT-JGEDTMQMSA-N | 297.376 | 1.448 | 0 | 10 | CDAE | null | N[C@H](c1scc2c1OCCO2)[C@H](O)[C@@H]1C[C@@H]2CC[C@H]1O2 | true | CC(C(C)C1CCC2CCCCC21)C1CC2CCC1C2 | c1sc(CCC2CC3CCC2O3)c2c1OCCO2 | 297.376 | 74.2462 | 1.4475 | 6 | 2 |
COc1ccc(F)c(CN=c2[nH]c(Cl)cc(=N)[nH]2)n1 | 2,336,893,974 | MNGRLBMRLANHKX-UHFFFAOYSA-N | 283.694 | 1.119 | 0 | 10 | CDAE | null | COc1ccc(F)c(CN=c2[nH]c(Cl)cc(=N)[nH]2)n1 | true | CCC1CCC(C)C(CCC2CC(C)CC(C)C2)C1 | N=c1cc[nH]c(=NCc2ccccn2)[nH]1 | 283.694 | 66.0221 | 1.11927 | 4 | 3 |
CC(C)(C)[C@H]1NC(=O)CN(C2CCC(CF)CC2)C1=O | 2,175,079,546 | WRXYWTSEOVABTI-XIVSLSHWSA-N | 284.375 | 1.888 | 0 | 10 | CDAE | null | CC(C)(C)[C@H]1NC(=O)CN(C2CCC(CF)CC2)C1=O | true | CCC1CCC(C2CC(C)CC(C(C)(C)C)C2C)CC1 | O=C1CN(C2CCCCC2)C(=O)CN1 | 284.375 | 74.8197 | 1.8878 | 2 | 1 |
Cc1c([C@H](OCCN)c2nccn2C2CC2)cnn1C | 2,293,728,894 | PTGGPMWPKRCXAG-ZDUSSCGKSA-N | 275.356 | 1.325 | 0 | 10 | CDAE | null | Cc1c([C@H](OCCN)c2nccn2C2CC2)cnn1C | true | CCCCC(C1CCC(C)C1C)C1CCCC1C1CC1 | c1cn(C2CC2)c(Cc2cn[nH]c2)n1 | 275.356 | 75.2924 | 1.32462 | 6 | 1 |
CCN(C[C@@H](C)C(N)=S)C(=O)CCc1cn[nH]c1 | 2,027,990,824 | JUUMYGGTOJYGCL-SECBINFHSA-N | 268.386 | 1.113 | 0 | 10 | CDAE | null | CCN(C[C@@H](C)C(N)=S)C(=O)CCc1cn[nH]c1 | true | CCC(CC(C)C(C)C)C(C)CCC1CCCC1 | c1cn[nH]c1 | 268.386 | 75.1121 | 1.113 | 3 | 2 |
CCCS(=O)(=O)C[C@H](C)N[C@@H](CO)CC(C)C | 2,003,969,304 | BMURWIOXFSJYCL-NWDGAFQWSA-N | 265.419 | 1.196 | 0 | 10 | CDAE | null | CCCS(=O)(=O)C[C@H](C)N[C@@H](CO)CC(C)C | true | CCCC(C)(C)CC(C)CC(CC)CC(C)C | 265.419 | 71.8713 | 1.1963 | 4 | 2 | |
CC[C@@H](CCCOC[C@H]1C[C@@H](N)C1)S(=O)(=O)O | 1,949,729,558 | LTHYSTKJGSJQAH-AXFHLTTASA-N | 265.375 | 1.187 | 0 | 10 | CDAE | null | CC[C@@H](CCCOC[C@H]1C[C@@H](N)C1)S(=O)(=O)O | true | CCC(CCCCCC1CC(C)C1)C(C)(C)C | C1CCC1 | 265.375 | 66.38 | 1.1869 | 4 | 2 |
CN1[C@@H](CC2(CN)C(C)(C)C2(C)C)CCS1(=O)=O | 2,028,305,853 | JVYQIANISANAGW-SNVBAGLBSA-N | 274.43 | 1.422 | 0 | 10 | CDAE | null | CN1[C@@H](CC2(CN)C(C)(C)C2(C)C)CCS1(=O)=O | true | CCC1(CC2CCC(C)(C)C2C)C(C)(C)C1(C)C | O=S1(=O)CCC(CC2CC2)N1 | 274.43 | 73.6212 | 1.4215 | 3 | 1 |
CN[C@@H]1CCN(CC(=O)Nc2ccccc2)C1(C)C | 2,119,866,274 | JSADXJJEKSNQLR-CYBMUJFWSA-N | 261.369 | 1.697 | 0 | 10 | CDAE | null | CN[C@@H]1CCN(CC(=O)Nc2ccccc2)C1(C)C | true | CCC1CCC(CC(C)CC2CCCCC2)C1(C)C | O=C(CN1CCCC1)Nc1ccccc1 | 261.369 | 78.1884 | 1.6974 | 3 | 2 |
C[C@@H]1C[C@H]1[C@@H](C)NCCS(=O)(=O)CC(F)(F)F | 850,365,113 | BPGWPXPUXOQORW-IWSPIJDZSA-N | 273.32 | 1.598 | 0 | 10 | CDAE | null | C[C@@H]1C[C@H]1[C@@H](C)NCCS(=O)(=O)CC(F)(F)F | true | CC(CCCC(C)(C)CC(C)(C)C)C1CC1C | C1CC1 | 273.32 | 59.4445 | 1.5976 | 3 | 1 |
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