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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
CCN[C@@H](CCN(C)C1CC2(C1)CC2(F)F)C(=O)OC | 2,187,750,748 | PLGOAHNFRIGTSA-AKJDGMEZSA-N | 290.354 | 1.647 | 0 | 10 | CDAE | null | CCN[C@@H](CCN(C)C1CC2(C1)CC2(F)F)C(=O)OC | true | CCCC(CCC(C)C1CC2(C1)CC2(C)C)C(C)CC | C1CC2(C1)CC2 | 290.354 | 71.7467 | 1.6472 | 4 | 1 |
NCC1CC(C(=O)O)(N2CC[C@H](CC(F)F)C2)C1 | 2,323,297,188 | MZYYZKADUDNZET-YDNLMGDJSA-N | 262.3 | 1.156 | 0 | 10 | CDAE | null | NCC1CC(C(=O)O)(N2CC[C@H](CC(F)F)C2)C1 | true | CCC1CC(C(C)C)(C2CCC(CC(C)C)C2)C1 | C1CC(N2CCCC2)C1 | 262.3 | 62.4462 | 1.1556 | 3 | 2 |
CCN1CC[C@H]2CC[C@@H](C1)N2c1ncc(CN)cc1F | 2,183,220,404 | NMLFKJJTXIFEAU-OLZOCXBDSA-N | 278.375 | 1.742 | 0 | 10 | CDAE | null | CCN1CC[C@H]2CC[C@@H](C1)N2c1ncc(CN)cc1F | true | CCC1CCC(C2C3CCC(CC)CC2CC3)C(C)C1 | c1ccc(N2C3CCNCC2CC3)nc1 | 278.375 | 78.1064 | 1.7424 | 4 | 1 |
COc1cnc([C@@H](N)CC[C@H]2CCCCO2)nc1 | 2,046,947,108 | QPBWLFRXHWZVGJ-PWSUYJOCSA-N | 251.33 | 1.834 | 0 | 10 | CDAE | null | COc1cnc([C@@H](N)CC[C@H]2CCCCO2)nc1 | true | CCC1CCC(C(C)CCC2CCCCC2)CC1 | c1cnc(CCCC2CCCCO2)nc1 | 251.33 | 68.3374 | 1.8343 | 5 | 1 |
COCCC[S@](=O)Cc1ccc2c(c1)CNC2 | 2,002,315,776 | ZPZUFPIMOSFZPQ-KRWDZBQOSA-N | 253.367 | 1.575 | 0 | 10 | CDAE | null | COCCC[S@](=O)Cc1ccc2c(c1)CNC2 | true | CCCCCC(C)CC1CCC2CCCC2C1 | c1ccc2c(c1)CNC2 | 253.367 | 70.1921 | 1.575 | 3 | 1 |
CO[C@@]1(CNCc2conc2C(F)(F)F)CCOC1 | 1,967,843,765 | KWCZIFBXWOIRPK-SNVBAGLBSA-N | 280.246 | 1.589 | 0 | 10 | CDAE | null | CO[C@@]1(CNCc2conc2C(F)(F)F)CCOC1 | true | CCC1(CCCC2CCCC2C(C)(C)C)CCCC1 | c1nocc1CNCC1CCOC1 | 280.246 | 58.3877 | 1.5885 | 5 | 1 |
Nc1ccc(CN2C[C@H]3NC(=O)O[C@@H]3C2)c(Cl)c1 | 2,056,813,846 | WJEJLCJEPMSTMJ-GHMZBOCLSA-N | 267.716 | 1.215 | 0 | 10 | CDAE | null | Nc1ccc(CN2C[C@H]3NC(=O)O[C@@H]3C2)c(Cl)c1 | true | CC1CCC(CC2CC3CC(C)CC3C2)C(C)C1 | O=C1NC2CN(Cc3ccccc3)CC2O1 | 267.716 | 68.3341 | 1.2148 | 4 | 2 |
CO[C@@H]1C[C@@H]2C[C@](CN)(N3CC[C@H](C)[C@H](F)C3)[C@H]2C1 | 2,133,972,416 | BJAAWEIFCUFMPJ-MZHQWRCYSA-N | 270.392 | 1.809 | 0 | 10 | CDAE | null | CO[C@@H]1C[C@@H]2C[C@](CN)(N3CC[C@H](C)[C@H](F)C3)[C@H]2C1 | true | CCC1CC2CC(CC)(C3CCC(C)C(C)C3)C2C1 | C1CCN(C2CC3CCCC32)CC1 | 270.392 | 73.6634 | 1.8087 | 3 | 1 |
NC(=O)[C@@H]1CCCC[C@H]1n1ccnc1SCC(=O)O | 2,117,476,987 | ABRBJDQVZMBPQV-RKDXNWHRSA-N | 283.353 | 1.276 | 0 | 10 | CDAE | null | NC(=O)[C@@H]1CCCC[C@H]1n1ccnc1SCC(=O)O | true | CC(C)CCC1CCCC1C1CCCCC1C(C)C | c1cn(C2CCCCC2)cn1 | 283.353 | 70.7762 | 1.2764 | 5 | 2 |
CC(=O)c1nc(N[C@@H]2CC23CC(O)C3)sc1C | 897,090,290 | PQSONURUOYEKLX-NBBOBHDQSA-N | 252.339 | 1.979 | 0 | 10 | CDAE | null | CC(=O)c1nc(N[C@@H]2CC23CC(O)C3)sc1C | true | CC1CC2(C1)CC2CC1CC(C)C(C(C)C)C1 | c1csc(NC2CC23CCC3)n1 | 252.339 | 66.557 | 1.97942 | 5 | 2 |
Nc1ccc2ccnc(N[C@H]3CNCC[C@H]3CO)c2c1 | 2,191,581,811 | MRUMCBQCBZPXRS-FZMZJTMJSA-N | 272.352 | 1.199 | 0 | 10 | CDAE | null | Nc1ccc2ccnc(N[C@H]3CNCC[C@H]3CO)c2c1 | true | CCC1CCCCC1CC1CCCC2CCC(C)CC21 | c1ccc2c(NC3CCCNC3)nccc2c1 | 272.352 | 81.6286 | 1.1993 | 5 | 4 |
NC[C@H](c1cccc(F)c1)N1CCC([C@H](F)CO)CC1 | 2,163,282,980 | VSFLDPIIYRMIOM-HUUCEWRRSA-N | 284.35 | 1.868 | 0 | 10 | CDAE | null | NC[C@H](c1cccc(F)c1)N1CCC([C@H](F)CO)CC1 | true | CCC(C)C1CCC(C(CC)C2CCCC(C)C2)CC1 | c1ccc(CN2CCCCC2)cc1 | 284.35 | 74.4742 | 1.8679 | 3 | 2 |
C[C@@H]1C[C@@H]2CCC[C@@H]2N1S(=O)(=O)C[C@H]1CCCN1 | 2,254,266,719 | DDMCRIGZXRNHEK-XQHKEYJVSA-N | 272.414 | 1.331 | 0 | 10 | CDAE | null | C[C@@H]1C[C@@H]2CCC[C@@H]2N1S(=O)(=O)C[C@H]1CCCN1 | true | CC1CC2CCCC2C1C(C)(C)CC1CCCC1 | O=S(=O)(CC1CCCN1)N1CCC2CCCC21 | 272.414 | 71.8585 | 1.3311 | 3 | 1 |
NC1CCC(N2CCC[C@]3(C(=O)O)CCC[C@@H]23)CC1 | 2,123,122,990 | YUXASNPTDMMFGU-UJFKTDLFSA-N | 266.385 | 1.976 | 0 | 10 | CDAE | null | NC1CCC(N2CCC[C@]3(C(=O)O)CCC[C@@H]23)CC1 | true | CC1CCC(C2CCCC3(C(C)C)CCCC23)CC1 | C1CCC(N2CCCC3CCCC32)CC1 | 266.385 | 73.8792 | 1.9756 | 3 | 2 |
NC[C@@]1(C[C@H]2CCCS2(=O)=O)CC12CC(F)(F)C2 | 2,069,067,204 | CDEPJDMMMRXSCN-NXEZZACHSA-N | 279.352 | 1.718 | 0 | 10 | CDAE | null | NC[C@@]1(C[C@H]2CCCS2(=O)=O)CC12CC(F)(F)C2 | true | CCC1(CC2CCCC2(C)C)CC12CC(C)(C)C2 | O=S1(=O)CCCC1CC1CC12CCC2 | 279.352 | 64.1442 | 1.718 | 3 | 1 |
CC(C)(C)c1nc([C@H](N)CC2OCCO2)ns1 | 1,955,985,008 | YKKRMJXOCDQVAZ-SSDOTTSWSA-N | 257.359 | 1.598 | 0 | 10 | CDAE | null | CC(C)(C)c1nc([C@H](N)CC2OCCO2)ns1 | true | CC(CC1CCCC1)C1CCC(C(C)(C)C)C1 | c1nc(CCC2OCCO2)ns1 | 257.359 | 65.8464 | 1.5984 | 6 | 1 |
CCC[C@@H](OC)c1noc(-c2cnn3c2NCC3)n1 | 1,968,007,716 | LXKQIXRPOQWSLG-SECBINFHSA-N | 263.301 | 1.846 | 0 | 10 | CDAE | null | CCC[C@@H](OC)c1noc(-c2cnn3c2NCC3)n1 | true | CCCC(CC)C1CCC(C2CCC3CCCC32)C1 | c1noc(-c2cnn3c2NCC3)n1 | 263.301 | 68.6667 | 1.8462 | 7 | 1 |
CS(=O)(=O)c1ccc2c(c1)N[C@H]([C@@H]1[C@H]3CCOC[C@H]31)O2 | 2,181,383,334 | WMPUEAKKLUZSLC-PJQZNRQZSA-N | 295.36 | 1.503 | 0 | 10 | CDAE | null | CS(=O)(=O)c1ccc2c(c1)N[C@H]([C@H]1[C@@H]3COCC[C@@H]31)O2 | false | CC(C)(C)C1CCC2CC(C3C4CCCCC43)CC2C1 | c1ccc2c(c1)NC(C1C3CCOCC31)O2 | 295.36 | 73.4965 | 1.503 | 5 | 1 |
Cc1cc(C(=O)N[C@@H]2CC[C@@H](CC(=O)O)C2)no1 | 379,200,277 | KOCFLMUWLCGCCR-RKDXNWHRSA-N | 252.27 | 1.356 | 0 | 10 | CDAE | null | Cc1cc(C(=O)N[C@@H]2CC[C@@H](CC(=O)O)C2)no1 | true | CC(C)CC1CCC(CC(C)C2CCC(C)C2)C1 | O=C(NC1CCCC1)c1ccon1 | 252.27 | 62.088 | 1.35622 | 4 | 2 |
Cc1cnc(CN(C)C(=O)C[C@H]2C[C@@H](N)C2)s1 | 2,011,055,840 | WIQMGIBVWFOOEH-AOOOYVTPSA-N | 253.371 | 1.537 | 0 | 10 | CDAE | null | Cc1cnc(CN(C)C(=O)C[C@H]2C[C@@H](N)C2)s1 | true | CC1CCC(CC(C)C(C)CC2CC(C)C2)C1 | O=C(CC1CCC1)NCc1nccs1 | 253.371 | 68.6414 | 1.53732 | 4 | 1 |
COCc1cc(CN[C@H]2CCC[C@@H]3CN(C)C[C@@H]32)on1 | 2,354,100,374 | VCBKJKVSYRGFCK-UGFHNGPFSA-N | 279.384 | 1.641 | 0 | 10 | CDAE | null | COCc1cc(CN[C@H]2CCC[C@@H]3CN(C)C[C@@H]32)on1 | true | CCCC1CCC(CCC2CCCC3CC(C)CC23)C1 | c1cc(CNC2CCCC3CNCC32)on1 | 279.384 | 76.1717 | 1.6409 | 5 | 1 |
COC[C@](C)(OCCN)c1ccc2cnn(C)c2c1 | 2,335,598,675 | MDTIQPMORGUCEL-AWEZNQCLSA-N | 263.341 | 1.41 | 0 | 10 | CDAE | null | COC[C@](C)(OCCN)c1ccc2cnn(C)c2c1 | true | CCCCC(C)(CCC)C1CCC2CCC(C)C2C1 | c1ccc2[nH]ncc2c1 | 263.341 | 74.9484 | 1.4102 | 5 | 1 |
CC[C@@H]1CCC[C@H](c2noc([C@H](CN)CO)n2)C1 | 2,067,782,852 | KOBRJVNMCXRUAK-OUAUKWLOSA-N | 253.346 | 1.788 | 0 | 10 | CDAE | null | CC[C@@H]1CCC[C@H](c2noc([C@H](CN)CO)n2)C1 | true | CCC1CCCC(C2CCC(C(CC)CC)C2)C1 | c1nc(C2CCCCC2)no1 | 253.346 | 68.1692 | 1.788 | 5 | 2 |
CC(C)[C@@H]1NCC[C@]1(NC[C@@H]1[C@H](C)C1(F)F)C(=O)O | 2,348,936,428 | YYIVKNNVUFSDEW-MIZYBKAJSA-N | 276.327 | 1.319 | 0 | 10 | CDAE | null | CC(C)[C@@H]1NCC[C@]1(NC[C@@H]1[C@H](C)C1(F)F)C(=O)O | true | CC(C)C1CCCC1(CCC1C(C)C1(C)C)C(C)C | C1CC(NCC2CC2)CN1 | 276.327 | 67.2162 | 1.3185 | 3 | 3 |
C[C@H](Nc1ccc(CN(C)C)cc1)[C@H](C)S(C)(=O)=O | 2,114,215,906 | NQTKJKBYLBRYAH-RYUDHWBXSA-N | 284.425 | 1.982 | 0 | 10 | CDAE | null | C[C@H](Nc1ccc(CN(C)C)cc1)[C@H](C)S(C)(=O)=O | true | CC(C)CC1CCC(CC(C)C(C)C(C)(C)C)CC1 | c1ccccc1 | 284.425 | 81.2235 | 1.9817 | 4 | 1 |
O=C1[C@H]2[C@H]3C[C@H]4[C@@H]2[C@]2(C(=O)N5C6CCC5CC6)[C@H]1[C@H]3[C@@H]42 | 548,855,095 | YXDYIFFAUAYXCE-JAVYIJPKSA-N | 269.344 | 1.467 | 0 | 10 | CDAE | null | O=C1[C@H]2[C@H]3C[C@@H]4[C@@H]5[C@@H]3[C@@H]1[C@@]5(C(=O)N1C3CCC1CC3)[C@@H]42 | false | CC1C2C3CC4C2C2(C(C)C5C6CCC5CC6)C1C3C42 | O=C1C2C3CC4C2C2(C(=O)N5C6CCC5CC6)C1C3C42 | 269.344 | 69.377 | 1.4668 | 2 | 0 |
CCn1nc(C)cc1CN(C)C(=O)c1c[nH]ccc1=N | 2,155,336,269 | PIJXTOONEOQQKX-UHFFFAOYSA-N | 273.34 | 1.291 | 0 | 10 | CDAE | null | CCn1nc(C)cc1CN(C)C(=O)c1c[nH]ccc1=N | true | CCC1CC(C)CC1CC(C)C(C)C1CCCCC1C | N=c1cc[nH]cc1C(=O)NCc1ccn[nH]1 | 273.34 | 75.0829 | 1.29119 | 4 | 2 |
C[C@@H]1CCN(C(=O)C2(N)CC3(CC(F)C3)C2)C[C@H]1F | 2,273,595,027 | OGJCTJLNBBFHQO-OJBCNVLFSA-N | 272.339 | 1.803 | 0 | 10 | CDAE | null | C[C@@H]1CCN(C(=O)C2(N)CC3(CC(F)C3)C2)C[C@H]1F | true | CC1CC2(C1)CC(C)(C(C)C1CCC(C)C(C)C1)C2 | O=C(C1CC2(CCC2)C1)N1CCCCC1 | 272.339 | 67.9724 | 1.8025 | 2 | 1 |
C[C@@H]1OCC[C@@H]1CCNC1(C(=O)O)CC2(COC2)C1 | 2,349,106,411 | SZZDPBKGUXSDNL-QWRGUYRKSA-N | 269.341 | 1.025 | 0 | 10 | CDAE | null | C[C@@H]1OCC[C@@H]1CCNC1(C(=O)O)CC2(COC2)C1 | true | CC1CCCC1CCCC1(C(C)C)CC2(CCC2)C1 | C(CC1CCOC1)NC1CC2(COC2)C1 | 269.341 | 68.9935 | 1.0249 | 4 | 2 |
N[C@@H](C(=O)N1CCOC2(CCCC2)C1)C1CCCC1 | 1,964,366,711 | KDGSXDGXLULZQT-CYBMUJFWSA-N | 266.385 | 1.676 | 0 | 10 | CDAE | null | N[C@@H](C(=O)N1CCOC2(CCCC2)C1)C1CCCC1 | true | CC(C1CCCC1)C(C)C1CCCC2(CCCC2)C1 | O=C(CC1CCCC1)N1CCOC2(CCCC2)C1 | 266.385 | 73.6644 | 1.6755 | 3 | 1 |
CC(=O)Nc1nc2n(c1C(=O)O)C[C@H](C(F)(F)F)CC2 | 2,081,128,768 | JAORCHMUEKYPMZ-ZCFIWIBFSA-N | 291.229 | 1.664 | 0 | 10 | CDAE | null | CC(=O)Nc1nc2n(c1C(=O)O)C[C@H](C(F)(F)F)CC2 | true | CC(C)CC1CC2CCC(C(C)(C)C)CC2C1C(C)C | c1cn2c(n1)CCCC2 | 291.229 | 61.356 | 1.6644 | 4 | 2 |
COc1cc(CN2CC[C@H](C)[C@@H]2C(N)=O)cc(OC)c1 | 2,295,132,327 | LYXVWGHBCXZUOF-IINYFYTJSA-N | 278.352 | 1.4 | 0 | 10 | CDAE | null | COc1cc(CN2CC[C@H](C)[C@@H]2C(N)=O)cc(OC)c1 | true | CCC1CC(CC)CC(CC2CCC(C)C2C(C)C)C1 | c1ccc(CN2CCCC2)cc1 | 278.352 | 76.7194 | 1.3995 | 4 | 1 |
CN(C(=O)c1nscc1Br)[C@@H]1CCOC1 | 404,709,684 | LPBGBVKWADKLTC-ZCFIWIBFSA-N | 291.17 | 1.767 | 0 | 10 | CDAE | null | CN(C(=O)c1nscc1Br)[C@@H]1CCOC1 | true | CC1CCCC1C(C)C(C)C1CCCC1 | O=C(NC1CCOC1)c1ccsn1 | 291.17 | 61.1315 | 1.7665 | 4 | 0 |
C[C@@H]1CC([C@H](NN)[C@H]2CCSC2)C[C@@H](C)S1(=O)=O | 2,327,571,320 | NKPWUBPWMYPBIK-MWGHHZFTSA-N | 292.47 | 1.173 | 0 | 10 | CDAE | null | C[C@@H]1CC([C@H](NN)[C@H]2CCSC2)C[C@@H](C)S1(=O)=O | true | CCC(C1CCCC1)C1CC(C)C(C)(C)C(C)C1 | O=S1(=O)CCC(CC2CCSC2)CC1 | 292.47 | 77.1109 | 1.1732 | 5 | 2 |
CN(C)C(=O)CCCN(C)[C@@H]1CC[C@@]12CCCNC2 | 2,129,584,821 | NJZDKUMLKIPRJJ-UKRRQHHQSA-N | 267.417 | 1.319 | 0 | 10 | CDAE | null | CN(C)C(=O)CCCN(C)[C@@H]1CC[C@@]12CCCNC2 | true | CC(C)C(C)CCCC(C)C1CCC12CCCCC2 | C1CNCC2(C1)CCC2 | 267.417 | 78.1167 | 1.3188 | 3 | 1 |
C[C@@H]1C[C@H](O)CCN1[C@@H](CN)c1ccccc1F | 705,640,423 | UJCBQTDPILXKEU-GYSYKLTISA-N | 252.333 | 1.671 | 0 | 10 | CDAE | null | C[C@@H]1C[C@H](O)CCN1[C@@H](CN)c1ccccc1F | true | CCC(C1CCCCC1C)C1CCC(C)CC1C | c1ccc(CN2CCCCC2)cc1 | 252.333 | 69.6042 | 1.6707 | 3 | 2 |
CCC[C@H](CN)CNC(=O)N[C@H]1C[C@H]2CC[C@H]1C2 | 2,057,227,447 | DDIUDFAXUGLMBZ-RNJOBUHISA-N | 253.39 | 1.849 | 0 | 10 | CDAE | null | CCC[C@H](CN)CNC(=O)N[C@H]1C[C@H]2CC[C@H]1C2 | true | CCCC(CC)CCC(C)CC1CC2CCC1C2 | C1CC2CCC1C2 | 253.39 | 73.2228 | 1.8492 | 2 | 3 |
COC(=O)c1ccc(N)c(OCC[C@H]2CCC[C@H]2N)c1 | 2,199,032,436 | BADNIJXQGZMGJD-ZYHUDNBSSA-N | 278.352 | 1.952 | 0 | 10 | CDAE | null | COC(=O)c1ccc(N)c(OCC[C@H]2CCC[C@H]2N)c1 | true | CCC(C)C1CCC(C)C(CCCC2CCCC2C)C1 | c1ccc(OCCC2CCCC2)cc1 | 278.352 | 77.6223 | 1.9517 | 5 | 2 |
COC[C@@H]1CCCCN1C(=O)[C@@H](C(N)=S)C1CC1 | 709,403,421 | ZHHAPNTYUOFDMD-WDEREUQCSA-N | 270.398 | 1.326 | 0 | 10 | CDAE | null | COC[C@@H]1CCCCN1C(=O)[C@@H](C(N)=S)C1CC1 | true | CCCC1CCCCC1C(C)C(C(C)C)C1CC1 | O=C(CC1CC1)N1CCCCC1 | 270.398 | 74.2274 | 1.3262 | 3 | 1 |
CN(C[C@@H]1CCCO1)[C@@H](CN)[C@H]1[C@@H]2CCC(F)(F)[C@@H]21 | 2,330,655,029 | OCBMXIFYFSPMSS-NWBUJAPZSA-N | 274.355 | 1.716 | 0 | 10 | CDAE | null | CN(C[C@@H]1CCCO1)[C@@H](CN)[C@H]1[C@@H]2CCC(F)(F)[C@@H]21 | true | CCC(C(C)CC1CCCC1)C1C2CCC(C)(C)C21 | C1COC(CNCC2C3CCCC32)C1 | 274.355 | 69.0974 | 1.7158 | 3 | 1 |
CCC(CC)N(CCOC)[C@H]1CC[C@](CO)(NC)C1 | 227,462,041 | PMRKEIZXNKPTGH-GJZGRUSLSA-N | 272.433 | 1.626 | 0 | 10 | CDAE | null | CCC(CC)N(CCOC)[C@H]1CC[C@](CO)(NC)C1 | true | CCCCC(C(CC)CC)C1CCC(CC)(CC)C1 | C1CCCC1 | 272.433 | 79.4675 | 1.6264 | 4 | 2 |
Cc1cc(NC2CN(CC3CC3)C2)n2ncnc2c1 | 2,097,233,233 | KQZNVILZDGPCFZ-UHFFFAOYSA-N | 257.341 | 1.544 | 0 | 10 | CDAE | null | Cc1cc(NC2CN(CC3CC3)C2)n2ncnc2c1 | true | CC1CC2CCCC2C(CC2CC(CC3CC3)C2)C1 | c1cc(NC2CN(CC3CC3)C2)n2ncnc2c1 | 257.341 | 74.2987 | 1.54382 | 5 | 1 |
COC(=O)C=CCNc1cccc(N2CCCC2=O)c1 | 2,160,560,700 | NONHTKZKXPLBBL-UHFFFAOYSA-N | 274.32 | 1.955 | 0 | 10 | CDAE | null | COC(=O)C=CCNc1cccc(N2CCCC2=O)c1 | true | CCC(C)CCCCC1CCCC(C2CCCC2C)C1 | O=C1CCCN1c1ccccc1 | 274.32 | 77.6747 | 1.9545 | 4 | 1 |
N=C(N)[C@@H](CN(CCO)CC(F)(F)F)C1CCCC1 | 397,287,944 | HIZDDYSJEMLTOP-JTQLQIEISA-N | 281.322 | 1.585 | 0 | 10 | CDAE | null | N=C(N)[C@@H](CN(CCO)CC(F)(F)F)C1CCCC1 | true | CCCC(CC(C(C)C)C1CCCC1)CC(C)(C)C | C1CCCC1 | 281.322 | 66.9429 | 1.58537 | 3 | 3 |
O=C(N[C@H]1C[C@@]2(C(=O)O)C[C@@H]12)[C@@H]1CC[C@H]2[C@@H]1C2(F)F | 2,329,367,837 | HASKQTIOEPOPGR-NZHJENJMSA-N | 271.263 | 1.257 | 0 | 10 | CDAE | null | O=C(N[C@H]1C[C@@]2(C(=O)O)C[C@@H]12)[C@@H]1CC[C@H]2[C@@H]1C2(F)F | true | CC(CC1CC2(C(C)C)CC12)C1CCC2C1C2(C)C | O=C(NC1CC2CC21)C1CCC2CC21 | 271.263 | 59.3745 | 1.2571 | 2 | 2 |
O=C(NC[C@@H]1CCCCCN1)[C@@H]1OC[C@H]2CCCC[C@@H]21 | 2,233,194,307 | UQMBJIWYLHVXNX-CBBWQLFWSA-N | 280.412 | 1.84 | 0 | 10 | CDAE | null | O=C(NC[C@@H]1CCCCCN1)[C@@H]1OC[C@H]2CCCC[C@@H]21 | true | CC(CCC1CCCCCC1)C1CCC2CCCCC21 | O=C(NCC1CCCCCN1)C1OCC2CCCCC21 | 280.412 | 78.4564 | 1.84 | 3 | 2 |
NC1(CC(=O)N[C@H]2CCC[C@@H]2C(=O)O)CCCC1 | 85,322,240 | WDEKDTXWJMHWDG-UWVGGRQHSA-N | 254.33 | 1.018 | 0 | 10 | CDAE | null | NC1(CC(=O)N[C@H]2CCC[C@@H]2C(=O)O)CCCC1 | true | CC(CC1CCCC1C(C)C)CC1(C)CCCC1 | O=C(CC1CCCC1)NC1CCCC1 | 254.33 | 66.9109 | 1.0175 | 3 | 3 |
Cc1cc(C)c(C(=O)N2CC[C@@H]3[C@H]2C[C@]3(C)O)cc1N | 2,233,812,576 | FZOYIHXYSCSYGM-XPKDYRNWSA-N | 274.364 | 1.871 | 0 | 10 | CDAE | null | Cc1cc(C)c(C(=O)N2CC[C@@H]3[C@H]2C[C@]3(C)O)cc1N | true | CC1CC(C)C(C(C)C2CCC3C2CC3(C)C)CC1C | O=C(c1ccccc1)N1CCC2CCC21 | 274.364 | 78.5007 | 1.87104 | 3 | 2 |
CO[C@H]1C[C@H]([C@@]2(C(=O)O)CNC[C@H](C)C2)C[C@H]1OC | 2,130,617,054 | FVJILSNXDLXEJF-SSKLVLDBSA-N | 271.357 | 1.127 | 0 | 10 | CDAE | null | CO[C@H]1C[C@H]([C@@]2(C(=O)O)CNC[C@H](C)C2)C[C@H]1OC | true | CCC1CC(C2(C(C)C)CCCC(C)C2)CC1CC | C1CCC(C2CCCNC2)C1 | 271.357 | 71.0375 | 1.1268 | 4 | 2 |
CCC[C@@H]1C[C@](SC[C@@H](C)N)(C(=O)O)CCO1 | 2,306,938,378 | LTZZBEBTKUIYLV-FOGDFJRCSA-N | 261.387 | 1.869 | 0 | 10 | CDAE | null | CCC[C@@H]1C[C@](SC[C@@H](C)N)(C(=O)O)CCO1 | true | CCCC1CCCC(CCC(C)C)(C(C)C)C1 | C1CCOCC1 | 261.387 | 70.3562 | 1.8693 | 4 | 2 |
Cc1cc(C=O)c(O)c(C(=O)N[C@@H]2C[C@H](C)O[C@H]2C)c1 | 1,587,271,090 | HFAFNUNVFAXGOH-OUJBWJOFSA-N | 277.32 | 1.809 | 0 | 10 | CDAE | null | Cc1cc(C=O)c(O)c(C(=O)N[C@@H]2C[C@H](C)O[C@H]2C)c1 | true | CCC1CC(C)CC(C(C)CC2CC(C)CC2C)C1C | O=C(NC1CCOC1)c1ccccc1 | 277.32 | 74.1115 | 1.80882 | 4 | 2 |
CCCc1nc(NN)cc(N2CC[C@H]3COC[C@@H]3C2)n1 | 700,619,486 | GRWHYAQFFQXLAM-QWRGUYRKSA-N | 277.372 | 1.187 | 0 | 10 | CDAE | null | CCCc1nc(NN)cc(N2CC[C@H]3COC[C@@H]3C2)n1 | true | CCCC1CC(CC)CC(C2CCC3CCCC3C2)C1 | c1cc(N2CCC3COCC3C2)ncn1 | 277.372 | 78.4661 | 1.1874 | 6 | 2 |
CN1CC2CC1(C(=O)c1ccccc1S(C)(=O)=O)C2 | 2,099,757,544 | WRLSQTMBQZLFHK-UHFFFAOYSA-N | 279.361 | 1.367 | 0 | 10 | CDAE | null | CN1CC2CC1(C(=O)c1ccccc1S(C)(=O)=O)C2 | true | CC1CC2CC1(C(C)C1CCCCC1C(C)(C)C)C2 | O=C(c1ccccc1)C12CC(CN1)C2 | 279.361 | 71.9673 | 1.367 | 4 | 0 |
CCn1nc(C)c(C)c1NC(=O)C[C@H](N)[C@@H](C)OC | 2,340,271,692 | BQCHEDMABPQWOM-MNOVXSKESA-N | 268.361 | 1.211 | 0 | 10 | CDAE | null | CCn1nc(C)c(C)c1NC(=O)C[C@H](N)[C@@H](C)OC | true | CCC(C)C(C)CC(C)CC1C(CC)CC(C)C1C | c1cn[nH]c1 | 268.361 | 75.0681 | 1.21064 | 5 | 2 |
CC[C@@H](C)[C@@H](N)CC(=O)N1CC[C@H](C(=O)O)[C@@H]2C[C@@H]21 | 2,343,874,914 | YKSKWKPJSBQZJE-DGORSVRFSA-N | 268.357 | 1.072 | 0 | 10 | CDAE | null | CC[C@@H](C)[C@@H](N)CC(=O)N1CC[C@H](C(=O)O)[C@@H]2C[C@@H]21 | true | CCC(C)C(C)CC(C)C1CCC(C(C)C)C2CC12 | C1CNC2CC2C1 | 268.357 | 71.3982 | 1.0715 | 3 | 2 |
CC[C@@H]1CCNC[C@@H]1NC(=O)[C@@H]1C[C@@]12CC2(F)F | 2,051,890,076 | PNOJMQILOKBSPE-FYLLDIAZSA-N | 258.312 | 1.536 | 0 | 10 | CDAE | null | CC[C@@H]1CCNC[C@@H]1NC(=O)[C@@H]1C[C@@]12CC2(F)F | true | CCC1CCCCC1CC(C)C1CC12CC2(C)C | O=C(NC1CCCNC1)C1CC12CC2 | 258.312 | 63.3024 | 1.536 | 2 | 2 |
Cn1nc(C(F)F)c(CN[C@@H]2[C@@H]3CCO[C@@H]32)c1Cl | 2,317,254,110 | OVPWKCOCICJLBQ-KWPFTWCOSA-N | 277.702 | 1.888 | 0 | 10 | CDAE | null | Cn1nc(C(F)F)c(CN[C@@H]2[C@@H]3CCO[C@@H]32)c1Cl | true | CC(C)C1CC(C)C(C)C1CCC1C2CCCC21 | c1n[nH]cc1CNC1C2CCOC21 | 277.702 | 61.6497 | 1.888 | 4 | 1 |
CN(CC1CCOCC1)C(=O)N1CCC[C@H](CN)C1 | 2,108,619,910 | CSICRGXRWSHZOX-CYBMUJFWSA-N | 269.389 | 1.136 | 0 | 10 | CDAE | null | CN(CC1CCOCC1)C(=O)N1CCC[C@H](CN)C1 | true | CCC1CCCC(C(C)C(C)CC2CCCCC2)C1 | O=C(NCC1CCOCC1)N1CCCCC1 | 269.389 | 74.9204 | 1.1355 | 3 | 1 |
CC1(OCC(=O)N2C[C@H]3C(=O)CC[C@H]3C2)CCCC1 | 2,092,936,907 | OOHRORQMVAVIRP-NWDGAFQWSA-N | 265.353 | 1.773 | 0 | 10 | CDAE | null | CC1(OCC(=O)N2C[C@@H]3CCC(=O)[C@@H]3C2)CCCC1 | false | CC(CCC1(C)CCCC1)C1CC2CCC(C)C2C1 | O=C1CCC2CN(C(=O)COC3CCCC3)CC12 | 265.353 | 70.626 | 1.7732 | 3 | 0 |
C[C@H]1CNCC[C@@](O)(c2ccc3cccnc3n2)C1 | 2,226,576,489 | GYDPUUGPIQAWRI-ABAIWWIYSA-N | 257.337 | 1.837 | 0 | 10 | CDAE | null | C[C@H]1CNCC[C@@](O)(c2ccc3cccnc3n2)C1 | true | CC1CCCCC(C)(C2CCC3CCCCC3C2)C1 | c1cnc2nc(C3CCCNCC3)ccc2c1 | 257.337 | 74.7025 | 1.8369 | 4 | 2 |
OC[C@@H]1CO[C@@H](CN2CCOC3(CCCCCC3)C2)C1 | 1,966,305,865 | VTHSOURDIHUCIL-HUUCEWRRSA-N | 283.412 | 1.809 | 0 | 10 | CDAE | null | OC[C@@H]1CO[C@@H](CN2CCOC3(CCCCCC3)C2)C1 | true | CCC1CCC(CC2CCCC3(CCCCCC3)C2)C1 | C1CCCC2(CC1)CN(CC1CCCO1)CCO2 | 283.412 | 77.7578 | 1.809 | 4 | 1 |
CC(C)[C@](N[C@H]1C[C@]12CCOC2)(C(=O)O)C(F)(F)F | 2,349,207,479 | ARLYXNIRJNSYHB-LSJOCFKGSA-N | 281.274 | 1.797 | 0 | 10 | CDAE | null | CC(C)[C@](N[C@H]1C[C@]12CCOC2)(C(=O)O)C(F)(F)F | true | CC(C)C(CC1CC12CCCC2)(C(C)C)C(C)(C)C | C1CC2(CC2)CO1 | 281.274 | 60.6695 | 1.7967 | 3 | 2 |
Cn1ccnc1CCN1CCN(c2ccccc2)CC1 | 379,843,938 | UZSTYMKCXBUKRP-UHFFFAOYSA-N | 270.38 | 1.785 | 0 | 10 | CDAE | null | Cn1ccnc1CCN1CCN(c2ccccc2)CC1 | true | CC1CCCC1CCC1CCC(C2CCCCC2)CC1 | c1ccc(N2CCN(CCc3ncc[nH]3)CC2)cc1 | 270.38 | 82.007 | 1.7848 | 4 | 0 |
Cc1nc(C)n(CCN2CC[C@@H]3C[C@H](N)CC[C@@H]32)n1 | 2,087,673,050 | RPDQXQIGKWGEGE-MCIONIFRSA-N | 263.389 | 1.097 | 0 | 10 | CDAE | null | Cc1nc(C)n(CCN2CC[C@@H]3C[C@H](N)CC[C@@H]32)n1 | true | CC1CC(C)C(CCC2CCC3CC(C)CCC23)C1 | c1ncn(CCN2CCC3CCCCC32)n1 | 263.389 | 74.7904 | 1.09664 | 5 | 1 |
Cc1cc(N2CCOC[C@@H]2CC(F)F)n2ncnc2n1 | 286,353,352 | KKGRQLZPOVNRPV-VIFPVBQESA-N | 283.282 | 1.293 | 0 | 10 | CDAE | null | Cc1cc(N2CCOC[C@@H]2CC(F)F)n2ncnc2n1 | true | CC(C)CC1CCCCC1C1CC(C)CC2CCCC21 | c1cc(N2CCOCC2)n2ncnc2n1 | 283.282 | 68.093 | 1.29312 | 6 | 0 |
CC[C@H]1CC[C@@H](NC(=O)NCc2nc(C(=O)O)co2)C1 | 2,206,129,485 | NJLKNNGMFOTPDG-DTWKUNHWSA-N | 281.312 | 1.751 | 0 | 10 | CDAE | null | CC[C@H]1CC[C@@H](NC(=O)NCc2nc(C(=O)O)co2)C1 | true | CCC1CCC(CC(C)CCC2CCC(C(C)C)C2)C1 | O=C(NCc1ncco1)NC1CCCC1 | 281.312 | 70.2537 | 1.7507 | 4 | 3 |
CC(C)[C@@]12CC[C@H](N(C)C[C@@]34CNC[C@H]3COC4)[C@@H]1C2 | 2,355,798,443 | QZEWRUQCGOZXKO-VIQHNZTISA-N | 278.44 | 1.979 | 0 | 10 | CDAE | null | CC(C)[C@@]12CC[C@H](N(C)C[C@@]34CNC[C@H]3COC4)[C@@H]1C2 | true | CC(CC12CCCC1CCC2)C1CCC2(C(C)C)CC12 | C1CC(NCC23CNCC2COC3)C2CC12 | 278.44 | 80.6417 | 1.9789 | 3 | 1 |
O=C1OCCN1CCCN[C@H](c1cccnc1)C1CC1 | 782,531,728 | SEKZWKIENKPOGQ-AWEZNQCLSA-N | 275.352 | 1.965 | 0 | 10 | CDAE | null | O=C1OCCN1CCCN[C@H](c1cccnc1)C1CC1 | true | CC1CCCC1CCCCC(C1CCCCC1)C1CC1 | O=C1OCCN1CCCNC(c1cccnc1)C1CC1 | 275.352 | 75.2427 | 1.9646 | 4 | 1 |
N[C@H]1COC[C@@H]1CC(=O)N[C@H]1CCc2ccccc21 | 1,879,720,722 | IWUSYYQKODNCFF-UBHSHLNASA-N | 260.337 | 1.154 | 0 | 10 | CDAE | null | N[C@H]1COC[C@@H]1CC(=O)N[C@H]1CCc2ccccc21 | true | CC(CC1CCCC1C)CC1CCC2CCCCC21 | O=C(CC1CCOC1)NC1CCc2ccccc21 | 260.337 | 72.5481 | 1.1539 | 3 | 2 |
CCCNC(=O)[C@H](C)N1CCC2(CCN(C)C2)CC1 | 2,335,529,145 | NRBQJEBGLVGBRS-ZDUSSCGKSA-N | 267.417 | 1.319 | 0 | 10 | CDAE | null | CCCNC(=O)[C@H](C)N1CCC2(CCN(C)C2)CC1 | true | CCCCC(C)C(C)C1CCC2(CCC(C)C2)CC1 | C1CC2(CCN1)CCNC2 | 267.417 | 78.1167 | 1.3188 | 3 | 1 |
CN(CCOCCOCCO)CCC1CCCC1 | 2,064,385,204 | UIYUTEZRLVTOFK-UHFFFAOYSA-N | 259.39 | 1.524 | 0 | 10 | CDAE | null | CN(CCOCCOCCO)CCC1CCCC1 | true | CCCCCCCCCC(C)CCC1CCCC1 | C1CCCC1 | 259.39 | 72.7958 | 1.524 | 4 | 1 |
COC(=O)[C@H]1CSC[C@@H](c2ccc(F)cc2F)N1 | 87,306,376 | IMFSDQVPRFKZAD-WDEREUQCSA-N | 273.304 | 1.884 | 0 | 10 | CDAE | null | COC(=O)[C@H]1CSC[C@@H](c2ccc(F)cc2F)N1 | true | CCC(C)C1CCCC(C2CCC(C)CC2C)C1 | c1ccc(C2CSCCN2)cc1 | 273.304 | 65.3637 | 1.8839 | 4 | 1 |
CC(C)CCN(C)C[C@@H](C)NC(=O)C1CCN(C)CC1 | 1,379,738,747 | JBZQHBFZAWIWBY-CQSZACIVSA-N | 283.46 | 1.811 | 0 | 10 | CDAE | null | CC(C)CCN(C)C[C@@H](C)NC(=O)C1CCN(C)CC1 | true | CC(C)CCC(C)CC(C)CC(C)C1CCC(C)CC1 | C1CCNCC1 | 283.46 | 84.7777 | 1.8108 | 3 | 1 |
COCCC[C@H](C)N1CC[C@](COC)(C(=O)O)C1 | 395,267,518 | NXGSTGLXVKRLKB-AAEUAGOBSA-N | 259.346 | 1.225 | 0 | 10 | CDAE | null | COCCC[C@H](C)N1CC[C@](COC)(C(=O)O)C1 | true | CCCCCC(C)C1CCC(CCC)(C(C)C)C1 | C1CCNC1 | 259.346 | 68.7068 | 1.2246 | 4 | 1 |
CN(C)c1nc(NC[C@H]2O[C@H]3CC[C@H]2C3)ncc1N | 2,352,643,325 | NMQVVHNKFPXVDU-ATZCPNFKSA-N | 263.345 | 1.104 | 0 | 10 | CDAE | null | CN(C)c1nc(NC[C@H]2O[C@H]3CC[C@H]2C3)ncc1N | true | CC(C)C1CC(CCC2CC3CCC2C3)CCC1C | c1cnc(NCC2OC3CCC2C3)nc1 | 263.345 | 75.2631 | 1.1042 | 6 | 2 |
CCOC[C@@](C)(OCCCN)c1cc(OC)ncn1 | 2,276,532,969 | OCZMOQRXYDBEDV-CYBMUJFWSA-N | 269.345 | 1.102 | 0 | 10 | CDAE | null | CCOC[C@@](C)(OCCCN)c1cc(OC)ncn1 | true | CCCCCC(C)(CCCC)C1CCCC(CC)C1 | c1cncnc1 | 269.345 | 72.0524 | 1.1023 | 6 | 1 |
C[C@]1(O)C[C@H]2[C@H]1CCN2C(=O)[C@@H]1CC[C@H]2C[C@@H]1CO2 | 2,333,587,430 | VJVJEHMVAAWKIZ-XBDPKTDKSA-N | 265.353 | 1.173 | 0 | 10 | CDAE | null | C[C@]1(O)C[C@H]2[C@H]1CCN2C(=O)[C@@H]1CC[C@H]2C[C@@H]1CO2 | true | CC(C1CCC2CCC1C2)C1CCC2C1CC2(C)C | O=C(C1CCC2CC1CO2)N1CCC2CCC21 | 265.353 | 69.4198 | 1.1733 | 3 | 1 |
N[C@H]1CC[C@H]1CS(=O)(=O)N1CC2(C1)CC1(CCC1)C2 | 2,126,082,908 | MKWRLAPZHZZYCM-RYUDHWBXSA-N | 284.425 | 1.32 | 0 | 10 | CDAE | null | N[C@H]1CC[C@H]1CS(=O)(=O)N1CC2(C1)CC1(CCC1)C2 | true | CC1CCC1CC(C)(C)C1CC2(C1)CC1(CCC1)C2 | O=S(=O)(CC1CCC1)N1CC2(C1)CC1(CCC1)C2 | 284.425 | 74.0102 | 1.3196 | 3 | 1 |
CCCC(=O)N[C@H](C)CCCNC(=O)Cc1cc(C)[nH]n1 | 1,726,241,267 | PUCQGXSQAZQUOC-LLVKDONJSA-N | 294.399 | 1.462 | 0 | 10 | CDAE | null | CCCC(=O)N[C@H](C)CCCNC(=O)Cc1cc(C)[nH]n1 | true | CCCC(C)CC(C)CCCCC(C)CC1CCC(C)C1 | c1cn[nH]c1 | 294.399 | 81.7851 | 1.46182 | 3 | 3 |
CC1(C)CC(C(=O)[C@@](C)(O)[C@H]2CCS(=O)(=O)C2)C1 | 2,036,321,469 | NQJXWFJTMGEHRN-GWCFXTLKSA-N | 274.382 | 1.177 | 0 | 10 | CDAE | null | CC1(C)CC(C(=O)[C@@](C)(O)[C@H]2CCS(=O)(=O)C2)C1 | true | CC(C1CC(C)(C)C1)C(C)(C)C1CCC(C)(C)C1 | O=C(CC1CCS(=O)(=O)C1)C1CCC1 | 274.382 | 68.8966 | 1.1774 | 4 | 1 |
CN(C)CCCCN(C)[C@@H]1CC[C@H]2CNC[C@H]2C1 | 2,057,722,591 | BZVJUFPSWLWIJK-RRFJBIMHSA-N | 253.434 | 1.648 | 0 | 10 | CDAE | null | CN(C)CCCCN(C)[C@@H]1CC[C@H]2CNC[C@H]2C1 | true | CC(C)CCCCC(C)C1CCC2CCCC2C1 | C1CCC2CNCC2C1 | 253.434 | 77.9067 | 1.6481 | 3 | 1 |
OCC[C@@H]1CCCN(c2cccc(F)c2CO)C1 | 236,509,180 | UPPHOTFGSACDLR-NSHDSACASA-N | 253.317 | 1.917 | 0 | 10 | CDAE | null | OCC[C@@H]1CCCN(c2cccc(F)c2CO)C1 | true | CCCC1CCCC(C2CCCC(C)C2CC)C1 | c1ccc(N2CCCCC2)cc1 | 253.317 | 68.9626 | 1.9168 | 3 | 2 |
CN[C@H](c1nc(C)ccc1F)[C@H](O)c1cncnc1 | 2,229,630,409 | SMNZRSIARKLYLW-CHWSQXEVSA-N | 262.288 | 1.313 | 0 | 10 | CDAE | null | CN[C@H](c1nc(C)ccc1F)[C@H](O)c1cncnc1 | true | CCC(C(C)C1CCCCC1)C1CC(C)CCC1C | c1ccc(CCc2cncnc2)nc1 | 262.288 | 67.7245 | 1.31322 | 5 | 2 |
C[C@H](C(=O)O)[C@@H](C)N1CCC([C@H]2CCCO2)CC1 | 2,051,713,263 | GGZNDFHDURHQAK-DMDPSCGWSA-N | 255.358 | 1.987 | 0 | 10 | CDAE | null | C[C@H](C(=O)O)[C@@H](C)N1CCC([C@H]2CCCO2)CC1 | true | CC(C)C(C)C(C)C1CCC(C2CCCC2)CC1 | C1COC(C2CCNCC2)C1 | 255.358 | 69.5328 | 1.9866 | 3 | 1 |
CC(C)OCCN(C)CCNC(=O)c1ccc(F)s1 | 1,492,890,252 | SAUPNLTXILVNCK-UHFFFAOYSA-N | 288.388 | 1.974 | 0 | 10 | CDAE | null | CC(C)OCCN(C)CCNC(=O)c1ccc(F)s1 | true | CC(C)CCCC(C)CCCC(C)C1CCC(C)C1 | c1ccsc1 | 288.388 | 75.1952 | 1.9738 | 4 | 1 |
F[C@@H]1COCC[C@H]1OC[C@@H]1CCC[C@H](CNC2CC2)O1 | 2,357,491,320 | KBVXSYQIWFMGLF-LXTVHRRPSA-N | 287.375 | 1.82 | 0 | 10 | CDAE | null | F[C@@H]1COCC[C@H]1OC[C@@H]1CCC[C@H](CNC2CC2)O1 | true | CC1CCCCC1CCC1CCCC(CCC2CC2)C1 | C1CC(CNC2CC2)OC(COC2CCOCC2)C1 | 287.375 | 73.6087 | 1.8197 | 4 | 1 |
CC(C)[C@H](O)CCNC(=O)[C@]1(C(C)(C)C)CCNC1 | 2,121,763,618 | USHHNYGRLYCFKZ-DOMZBBRYSA-N | 270.417 | 1.535 | 0 | 10 | CDAE | null | CC(C)[C@H](O)CCNC(=O)[C@]1(C(C)(C)C)CCNC1 | true | CC(C)C(C)CCCC(C)C1(C(C)(C)C)CCCC1 | C1CCNC1 | 270.417 | 77.8462 | 1.5354 | 3 | 3 |
CCn1cnnc1NC(=O)c1cnc(Cl)nc1C | 2,259,408,073 | JXHODHCRNRECDF-UHFFFAOYSA-N | 266.692 | 1.302 | 0 | 10 | CDAE | null | CCn1cnnc1NC(=O)c1cnc(Cl)nc1C | true | CCC1CCCC1CC(C)C1CCC(C)CC1C | O=C(Nc1nnc[nH]1)c1cncnc1 | 266.692 | 65.4282 | 1.30212 | 6 | 1 |
CC[C@@H](C)C[C@@](CC)(NC[C@H](O)CN(C)C)C(=O)O | 2,351,527,131 | WZFVMUVEOUAFMZ-MBNYWOFBSA-N | 274.405 | 1.168 | 0 | 10 | CDAE | null | CC[C@@H](C)C[C@@](CC)(NC[C@H](O)CN(C)C)C(=O)O | true | CCC(C)CC(CC)(CCC(C)CC(C)C)C(C)C | 274.405 | 77.2933 | 1.1681 | 4 | 3 | |
COC[C@@]1([C@H](NN)c2ccc(Cl)cn2)CCCO1 | 2,223,902,139 | DHZVGKHTCOVAMC-VXGBXAGGSA-N | 271.748 | 1.435 | 0 | 10 | CDAE | null | COC[C@@]1([C@H](NN)c2ccc(Cl)cn2)CCCO1 | true | CCCC1(C(CC)C2CCC(C)CC2)CCCC1 | c1ccc(CC2CCCO2)nc1 | 271.748 | 69.1041 | 1.435 | 5 | 2 |
CCNC(C)(C)CN1CCC[C@H]1c1cnn(C)c1 | 311,093,859 | OMKWQBRZDGEVPA-ZDUSSCGKSA-N | 250.39 | 1.945 | 0 | 10 | CDAE | null | CCNC(C)(C)CN1CCC[C@H]1c1cnn(C)c1 | true | CCCC(C)(C)CC1CCCC1C1CCC(C)C1 | c1n[nH]cc1C1CCCN1 | 250.39 | 74.5117 | 1.9451 | 4 | 1 |
N[C@@H]1CC[C@H](C(F)F)C[C@@H]1CN1CC[C@H]2C[C@@]2(O)C1 | 2,114,558,748 | JVHIGLNUEVFTGM-SVPLCASGSA-N | 274.355 | 1.452 | 0 | 10 | CDAE | null | N[C@@H]1CC[C@H](C(F)F)C[C@@H]1CN1CC[C@H]2C[C@@]2(O)C1 | true | CC(C)C1CCC(C)C(CC2CCC3CC3(C)C2)C1 | C1CCC(CN2CCC3CC3C2)CC1 | 274.355 | 68.9242 | 1.4518 | 3 | 2 |
CC1(CC(=O)NC2CN(C(=O)C3(CF)CC3)C2)CC1 | 1,759,209,023 | BAUIFZHHTQTHNA-UHFFFAOYSA-N | 268.332 | 1.253 | 0 | 10 | CDAE | null | CC1(CC(=O)NC2CN(C(=O)C3(CF)CC3)C2)CC1 | true | CCC1(C(C)C2CC(CC(C)CC3(C)CC3)C2)CC1 | O=C(CC1CC1)NC1CN(C(=O)C2CC2)C1 | 268.332 | 68.1107 | 1.2533 | 2 | 1 |
CC1(C)[C@@H]2CO[C@@]1(C(=O)N[C@@H]1C[C@H]3CNC[C@]3(C)C1)C2 | 2,289,214,994 | VVMUSLBUKYWFAN-RWNPNPFLSA-N | 278.396 | 1.306 | 0 | 10 | CDAE | null | CC1(C)[C@@H]2CO[C@@]1(C(=O)N[C@@H]1C[C@H]3CNC[C@]3(C)C1)C2 | true | CC(CC1CC2CCCC2(C)C1)C12CCC(C1)C2(C)C | O=C(NC1CC2CNCC2C1)C12CC(CO1)C2 | 278.396 | 76.2024 | 1.3058 | 3 | 2 |
C[C@@H](C[C@H]1COCCN1)Oc1c(F)c(F)nc(F)c1F | 2,185,359,283 | WKUKMZIZWAOBAD-BQBZGAKWSA-N | 294.248 | 1.784 | 0 | 10 | CDAE | null | C[C@@H](C[C@H]1COCCN1)Oc1c(F)c(F)nc(F)c1F | true | CC(CC1CCCCC1)CC1C(C)C(C)CC(C)C1C | c1cc(OCCC2COCCN2)ccn1 | 294.248 | 61.3857 | 1.7838 | 4 | 1 |
CCN[C@@H]1CC[C@H](CCN2C(=O)[C@H]3CCC[C@H]3C2=O)C1 | 2,154,779,705 | ZIXAGGVMPGPYER-SYQHCUMBSA-N | 278.396 | 1.94 | 0 | 10 | CDAE | null | CCN[C@@H]1CC[C@H](CCN2C(=O)[C@H]3CCC[C@H]3C2=O)C1 | true | CCCC1CCC(CCC2C(C)C3CCCC3C2C)C1 | O=C1C2CCCC2C(=O)N1CCC1CCCC1 | 278.396 | 76.9737 | 1.9398 | 3 | 1 |
CC[C@H]1COCCN1C[C@@H](NC)c1cnsc1 | 1,943,994,485 | BHVLZOPJPZIQOB-NWDGAFQWSA-N | 255.387 | 1.514 | 0 | 10 | CDAE | null | CC[C@H]1COCCN1C[C@@H](NC)c1cnsc1 | true | CCC1CCCCC1CC(CC)C1CCCC1 | c1nscc1CCN1CCOCC1 | 255.387 | 70.3857 | 1.5144 | 5 | 1 |
CCOC(=O)c1cc(CNCC[C@@H]2CCO2)no1 | 2,264,024,843 | ZHEJIGRCOSHENA-SNVBAGLBSA-N | 254.286 | 1.12 | 0 | 10 | CDAE | null | CCOC(=O)c1cc(CNCC[C@@H]2CCO2)no1 | true | CCCC(C)C1CCC(CCCCC2CCC2)C1 | c1cc(CNCCC2CCO2)no1 | 254.286 | 63.1402 | 1.1199 | 6 | 1 |
NN[C@H](C[C@@H]1C[C@H]2CC[C@H]1O2)c1ccc2nncn2c1 | 2,168,074,896 | KAXMKYDFUFESER-UMSGYPCISA-N | 273.34 | 1.191 | 0 | 10 | CDAE | null | NN[C@H](C[C@@H]1C[C@H]2CC[C@H]1O2)c1ccc2nncn2c1 | true | CCC(CC1CC2CCC1C2)C1CCC2CCCC2C1 | c1cc2nncn2cc1CCC1CC2CCC1O2 | 273.34 | 73.6701 | 1.1913 | 6 | 2 |
CC[C@@H]1CCN(CCCOCCOC)[C@H](CN)C1 | 300,084,087 | LDXNENBMGWDDGU-KGLIPLIRSA-N | 258.406 | 1.489 | 0 | 10 | CDAE | null | CC[C@@H]1CCN(CCCOCCOC)[C@H](CN)C1 | true | CCCCCCCCC1CCC(CC)CC1CC | C1CCNCC1 | 258.406 | 74.7424 | 1.4888 | 4 | 1 |
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