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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
CCNCc1c(CC)nc(Cn2cncn2)nc1CC | 395,265,129 | SPOYDAOYZIBNLV-UHFFFAOYSA-N | 274.372 | 1.351 | 0 | 10 | CDAE | null | CCNCc1c(CC)nc(Cn2cncn2)nc1CC | true | CCCCC1C(CC)CC(CC2CCCC2)CC1CC | c1cnc(Cn2cncn2)nc1 | 274.372 | 77.2927 | 1.3507 | 6 | 1 |
CC[C@@H]1CC[C@@H](CN[C@@]2(C(=O)O)C[C@@H]3C[C@@H]3C2)O1 | 2,324,811,456 | HNIYVLUYYFUOFZ-GHMOJZLGSA-N | 253.342 | 1.787 | 0 | 10 | CDAE | null | CC[C@@H]1CC[C@@H](CN[C@]2(C(=O)O)C[C@H]3C[C@H]3C2)O1 | false | CCC1CCC(CCC2(C(C)C)CC3CC3C2)C1 | C1COC(CNC2CC3CC3C2)C1 | 253.342 | 67.3865 | 1.7869 | 3 | 2 |
CO[C@H](C)[C@H](C)NC(=O)c1cc(Cl)nc(C)n1 | 1,998,309,895 | GGNGCYOUZNRWCU-NKWVEPMBSA-N | 257.721 | 1.592 | 0 | 10 | CDAE | null | CO[C@H](C)[C@H](C)NC(=O)c1cc(Cl)nc(C)n1 | true | CCC(C)C(C)CC(C)C1CC(C)CC(C)C1 | c1cncnc1 | 257.721 | 65.1782 | 1.59162 | 4 | 1 |
CCN1CCN(C2C[C@H](OC)[C@@H](OC)C2)[C@H](C)C1 | 2,067,145,493 | MCZIBLNOWNKZID-XBFCOCLRSA-N | 256.39 | 1.205 | 0 | 10 | CDAE | null | CCN1CCN(C2C[C@H](OC)[C@@H](OC)C2)[C@H](C)C1 | true | CCC1CCC(C2CC(CC)C(CC)C2)C(C)C1 | C1CCC(N2CCNCC2)C1 | 256.39 | 72.898 | 1.2048 | 4 | 0 |
CC(C)[C@@](N)(C(=O)N(C)C[C@@H]1CCO[C@H]1C)C(F)(F)F | 2,177,631,805 | QFMZETVBCUNAFW-JBLDHEPKSA-N | 296.333 | 1.786 | 0 | 10 | CDAE | null | CC(C)[C@@](N)(C(=O)N(C)C[C@@H]1CCO[C@H]1C)C(F)(F)F | true | CC1CCCC1CC(C)C(C)C(C)(C(C)C)C(C)(C)C | C1CCOC1 | 296.333 | 68.9694 | 1.7856 | 3 | 1 |
CC(C)=C(C)CC(=O)N(C)C[C@@H](C)N[C@@H]1CCNC1=O | 1,283,654,700 | WKOXVMZUZNRPER-CHWSQXEVSA-N | 281.4 | 1.058 | 0 | 10 | CDAE | null | CC(C)=C(C)CC(=O)N(C)C[C@@H](C)N[C@@H]1CCNC1=O | true | CC(CC(C)C(C)CC(C)C(C)C)CC1CCCC1C | O=C1CCCN1 | 281.4 | 80.3144 | 1.0578 | 3 | 2 |
CCCCCNC(=O)[C@@H](N)c1ccc(O)c(F)c1 | 83,398,932 | JFHDDLIPLRQXOS-LBPRGKRZSA-N | 254.305 | 1.838 | 0 | 10 | CDAE | null | CCCCCNC(=O)[C@@H](N)c1ccc(O)c(F)c1 | true | CCCCCCC(C)C(C)C1CCC(C)C(C)C1 | c1ccccc1 | 254.305 | 67.5279 | 1.8375 | 3 | 3 |
C[C@@H](O)[C@@H](N)CN(C)CCc1ccccc1Cl | 2,301,116,112 | BEYOHHLWKOFDRO-MFKMUULPSA-N | 256.777 | 1.522 | 0 | 10 | CDAE | null | C[C@@H](O)[C@@H](N)CN(C)CCc1ccccc1Cl | true | CC(CCC1CCCCC1C)CC(C)C(C)C | c1ccccc1 | 256.777 | 72.3092 | 1.5224 | 3 | 2 |
CN(C(=O)N1CC(C(=N)NO)C1)[C@@H]1CC2CCC1CC2 | 2,164,853,722 | MVPBGYLPGXOYPU-RTYFJBAXSA-N | 280.372 | 1.505 | 0 | 10 | CDAE | null | CN(C(=O)N1CC(C(=N)NO)C1)[C@@H]1CC2CCC1CC2 | true | CCC(C)C1CC(C(C)C(C)C2CC3CCC2CC3)C1 | O=C(NC1CC2CCC1CC2)N1CCC1 | 280.372 | 74.7239 | 1.50477 | 3 | 3 |
c1noc([C@@H]2CCCCN2[C@@H]2CCN[C@H]3CC[C@H]32)n1 | 2,352,920,401 | YWEKBOLFLSTFMA-XQHKEYJVSA-N | 262.357 | 1.737 | 0 | 10 | CDAE | null | c1noc([C@@H]2CCCCN2[C@@H]2CCN[C@H]3CC[C@H]32)n1 | true | C1CCC(C2CCCCC2C2CCCC3CCC32)C1 | c1noc(C2CCCCN2C2CCNC3CCC32)n1 | 262.357 | 70.5157 | 1.7371 | 5 | 1 |
CCOc1nc(N2CC[C@@H]3[C@@H](OC)C[C@@H]32)ccc1N | 2,121,829,501 | AJLXWXVLZDWLQQ-DLOVCJGASA-N | 263.341 | 1.676 | 0 | 10 | CDAE | null | CCOc1nc(N2CC[C@@H]3[C@@H](OC)C[C@@H]32)ccc1N | true | CCCC1CC(C2CCC3C(CC)CC23)CCC1C | c1ccc(N2CCC3CCC32)nc1 | 263.341 | 74.4734 | 1.6761 | 5 | 1 |
CC(C)[C@@H](CC(=O)O)NC(=O)c1ccc(CON)cc1 | 2,167,410,301 | PVHSJOTYHAPZBM-GFCCVEGCSA-N | 280.324 | 1.306 | 0 | 10 | CDAE | null | CC(C)[C@@H](CC(=O)O)NC(=O)c1ccc(CON)cc1 | true | CCCC1CCC(C(C)CC(CC(C)C)C(C)C)CC1 | c1ccccc1 | 280.324 | 73.7634 | 1.306 | 4 | 3 |
Cc1nn(C)c(CNCCC2CCNCC2)c1Cl | 2,224,042,619 | TVSPWTXVNPBZGM-UHFFFAOYSA-N | 270.808 | 1.861 | 0 | 10 | CDAE | null | Cc1nn(C)c(CNCCC2CCNCC2)c1Cl | true | CC1CC(C)C(CCCCC2CCCCC2)C1C | c1cc(CNCCC2CCNCC2)[nH]n1 | 270.808 | 74.8724 | 1.86122 | 4 | 2 |
CSCCNCCN(C)CC[C@H]1CCO[C@@H]1C | 2,019,610,754 | GVVCCUPUQYXFBM-OLZOCXBDSA-N | 260.447 | 1.686 | 0 | 10 | CDAE | null | CSCCNCCN(C)CC[C@H]1CCO[C@@H]1C | true | CCCCCCCC(C)CCC1CCCC1C | C1CCOC1 | 260.447 | 76.8867 | 1.6859 | 4 | 1 |
C/C=C(/C)C(=O)N[C@@H](C)CCCNCc1cnon1 | 1,330,783,267 | XPGMWUNRERILMG-FGUAACIASA-N | 266.345 | 1.41 | 0 | 10 | CDAE | null | C/C=C(/C)C(=O)N[C@@H](C)CCCNCc1cnon1 | true | CCC(C)C(C)CC(C)CCCCCC1CCCC1 | c1cnon1 | 266.345 | 72.2744 | 1.4103 | 5 | 2 |
O=C(NC[C@@H]1CCC[C@H]1C(F)F)C1CC2(CCN2)C1 | 2,270,076,725 | BKBOPXODNMWTGN-MMIJRFEOSA-N | 272.339 | 1.926 | 0 | 10 | CDAE | null | O=C(NC[C@@H]1CCC[C@H]1C(F)F)C1CC2(CCN2)C1 | true | CC(C)C1CCCC1CCC(C)C1CC2(CCC2)C1 | O=C(NCC1CCCC1)C1CC2(CCN2)C1 | 272.339 | 67.9194 | 1.9261 | 2 | 2 |
CCO[C@H]1C[C@@H](NC(=O)c2ccc(C(=O)O)o2)C1(C)C | 225,889,066 | XHYKPOAQQWUWMX-MNOVXSKESA-N | 281.308 | 1.911 | 0 | 10 | CDAE | null | CCO[C@H]1C[C@@H](NC(=O)c2ccc(C(=O)O)o2)C1(C)C | true | CCCC1CC(CC(C)C2CCC(C(C)C)C2)C1(C)C | O=C(NC1CCC1)c1ccco1 | 281.308 | 70.7335 | 1.9112 | 4 | 2 |
CCN(C(=O)[C@@H]1CCNC2(CC2)C1)c1cccnn1 | 1,887,178,485 | XVESRNRAFYLQPY-LLVKDONJSA-N | 260.341 | 1.362 | 0 | 10 | CDAE | null | CCN(C(=O)[C@@H]1CCNC2(CC2)C1)c1cccnn1 | true | CCC(C1CCCCC1)C(C)C1CCCC2(CC2)C1 | O=C(Nc1cccnn1)C1CCNC2(CC2)C1 | 260.341 | 72.7507 | 1.3617 | 4 | 1 |
CO[C@@]1(C)CCCN(c2ncc(F)c(=N)[nH]2)CC1 | 2,034,389,272 | LNRJYXOTMINXIN-LBPRGKRZSA-N | 254.309 | 1.424 | 0 | 10 | CDAE | null | CO[C@@]1(C)CCCN(c2ncc(F)c(=N)[nH]2)CC1 | true | CCC1(C)CCCC(C2CCC(C)C(C)C2)CC1 | N=c1ccnc(N2CCCCCC2)[nH]1 | 254.309 | 65.8784 | 1.42367 | 4 | 2 |
C[C@H](NC[C@H]1CC=CCO1)c1ccc(S(N)(=O)=O)cc1 | 1,967,557,368 | YUUDXNUUVLPAML-WCQYABFASA-N | 296.392 | 1.33 | 0 | 10 | CDAE | null | C[C@H](NC[C@H]1CC=CCO1)c1ccc(S(N)(=O)=O)cc1 | true | CC(CCC1CCCCC1)C1CCC(C(C)(C)C)CC1 | C1=CCC(CNCc2ccccc2)OC1 | 296.392 | 77.7299 | 1.3297 | 4 | 2 |
CCn1cc([C@]2(OCC(=O)O)C[C@H](C)CN[C@H]2C)cn1 | 2,290,730,097 | JIGCGEKMZVJOEU-MJVIPROJSA-N | 281.356 | 1.217 | 0 | 10 | CDAE | null | CCn1cc([C@]2(OCC(=O)O)C[C@H](C)CN[C@H]2C)cn1 | true | CCC1CCC(C2(CCC(C)C)CC(C)CCC2C)C1 | c1n[nH]cc1C1CCCNC1 | 281.356 | 74.4125 | 1.2174 | 5 | 2 |
CC(F)(F)C(C)(C)NC(=O)c1nc(=N)[nH]cc1Cl | 2,029,344,433 | VVTZXXHPJGKVIG-UHFFFAOYSA-N | 278.69 | 1.706 | 0 | 10 | CDAE | null | CC(F)(F)C(C)(C)NC(=O)c1nc(=N)[nH]cc1Cl | true | CC1CCC(C)C(C(C)CC(C)(C)C(C)(C)C)C1 | N=c1nccc[nH]1 | 278.69 | 61.6186 | 1.70617 | 3 | 3 |
CC1(C)C[C@@](C)(CN2CCC[C@H](C(=O)O)CC2)CN1 | 2,134,868,005 | LITLEOKVYKUPOC-SWLSCSKDSA-N | 268.401 | 1.951 | 0 | 10 | CDAE | null | CC1(C)C[C@@](C)(CN2CCC[C@H](C(=O)O)CC2)CN1 | true | CC(C)C1CCCC(CC2(C)CCC(C)(C)C2)CC1 | C1CCCN(CC2CCNC2)CC1 | 268.401 | 76.2225 | 1.9513 | 3 | 2 |
CC1(C)COC[C@]1(O)[C@H](N)c1ccncc1C(F)(F)F | 2,177,755,289 | OYGMXBWGDSTVKD-PWSUYJOCSA-N | 290.285 | 1.888 | 0 | 10 | CDAE | null | CC1(C)COC[C@]1(O)[C@H](N)c1ccncc1C(F)(F)F | true | CC(C1CCCCC1C(C)(C)C)C1(C)CCCC1(C)C | c1cc(CC2CCOC2)ccn1 | 290.285 | 65.7172 | 1.8877 | 4 | 2 |
N[C@H](c1cnc2ccccc2n1)[C@]1(O)C[C@H]2OCC[C@@H]21 | 2,285,262,434 | DKUVSYWRZZJIRX-MOZUYYIMSA-N | 271.32 | 1.17 | 0 | 10 | CDAE | null | N[C@H](c1cnc2ccccc2n1)[C@]1(O)C[C@H]2OCC[C@@H]21 | true | CC(C1CCC2CCCCC2C1)C1(C)CC2CCCC21 | c1ccc2nc(CC3CC4OCCC34)cnc2c1 | 271.32 | 73.8802 | 1.1695 | 5 | 2 |
CC(C)(C)OC(=O)N1CC[C@@H](N[C@@H]2CC[C@H]2O)C2(CC2)C1 | 2,297,150,076 | HFBHDKIAVKRTTH-JHJVBQTASA-N | 296.411 | 1.889 | 0 | 10 | CDAE | null | CC(C)(C)OC(=O)N1CC[C@@H](N[C@@H]2CC[C@H]2O)C2(CC2)C1 | true | CC1CCC1CC1CCC(C(C)CC(C)(C)C)CC12CC2 | C1CC(NC2CCNCC23CC3)C1 | 296.411 | 80.0435 | 1.8889 | 4 | 2 |
CC1(C)CN([C@@H]2CC[C@@H]3CCCN[C@H]3C2)C[C@H]1C(=O)O | 2,197,629,480 | YJNAWEDMUWBWGN-CRWXNKLISA-N | 280.412 | 1.95 | 0 | 10 | CDAE | null | CC1(C)CN([C@@H]2CC[C@@H]3CCCN[C@H]3C2)C[C@H]1C(=O)O | true | CC(C)C1CC(C2CCC3CCCCC3C2)CC1(C)C | C1CNC2CC(N3CCCC3)CCC2C1 | 280.412 | 78.6335 | 1.9497 | 3 | 2 |
CNC(=O)NC(=O)[C@@H](C)N1C2CCCC1CCC2 | 2,074,998,130 | FWAWQBHDAPJAGK-KPPDAEKUSA-N | 253.346 | 1.238 | 0 | 10 | CDAE | null | CNC(=O)NC(=O)[C@@H](C)N1C2CCCC1CCC2 | true | CCC(C)CC(C)C(C)C1C2CCCC1CCC2 | C1CC2CCCC(C1)N2 | 253.346 | 69.1774 | 1.2375 | 3 | 2 |
CC(C)(F)[C@H](N)C(=O)N1C[C@@H]2C[C@H](C(=O)O)C[C@@H](C2)C1 | 2,286,563,185 | XUSJJWYKCRLWEJ-LMLFDSFASA-N | 286.347 | 1.021 | 0 | 10 | CDAE | null | CC(C)(F)[C@H](N)C(=O)N1C[C@@H]2C[C@@H](C[C@H](C(=O)O)C2)C1 | false | CC(C)C1CC2CC(C1)CC(C(C)C(C)C(C)(C)C)C2 | C1CC2CNCC(C1)C2 | 286.347 | 71.6992 | 1.0211 | 3 | 2 |
O=C(O)c1cnc(N[C@@H]2CO[C@@H]3COC[C@H]23)c(Cl)c1 | 2,101,884,068 | CULHNBIYPXTASY-SZEHBUNVSA-N | 284.699 | 1.259 | 0 | 10 | CDAE | null | O=C(O)c1cnc(N[C@@H]2CO[C@@H]3COC[C@H]23)c(Cl)c1 | true | CC(C)C1CCC(CC2CCC3CCCC32)C(C)C1 | c1ccc(NC2COC3COCC23)nc1 | 284.699 | 67.666 | 1.2589 | 5 | 2 |
Cc1nnc2c(OCCC[C@H]3CCCN3)nccn12 | 2,092,671,041 | AOWPEEOAJICRLD-LLVKDONJSA-N | 261.329 | 1.344 | 0 | 10 | CDAE | null | Cc1nnc2c(OCCC[C@H]3CCCN3)nccn12 | true | CC1CCC2C(CCCCC3CCCC3)CCCC12 | c1cn2cnnc2c(OCCCC2CCCN2)n1 | 261.329 | 71.2727 | 1.34372 | 6 | 1 |
CC(C)S(=O)(=O)CCNc1nnc(C(C)(C)C)o1 | 882,380,926 | LOXPWKGOLDRSOG-UHFFFAOYSA-N | 275.374 | 1.602 | 0 | 10 | CDAE | null | CC(C)S(=O)(=O)CCNc1nnc(C(C)(C)C)o1 | true | CC(C)C(C)(C)CCCC1CCC(C(C)(C)C)C1 | c1nnco1 | 275.374 | 70.4105 | 1.6022 | 6 | 1 |
CCCN1CCC[C@@](O)(CNC(=O)OC(C)(C)C)C1 | 1,966,352,996 | KSFKJIBLUWNVMO-CQSZACIVSA-N | 272.389 | 1.748 | 0 | 10 | CDAE | null | CCCN1CCC[C@@](O)(CNC(=O)OC(C)(C)C)C1 | true | CCCC1CCCC(C)(CCC(C)CC(C)(C)C)C1 | C1CCNCC1 | 272.389 | 75.1515 | 1.748 | 4 | 2 |
C[C@@H](Nc1snc(N)c1C1CC1)C(=O)N1CCOCC1 | 235,254,328 | SVEJBSSTLJUMPF-MRVPVSSYSA-N | 296.396 | 1.262 | 0 | 10 | CDAE | null | C[C@@H](Nc1snc(N)c1C1CC1)C(=O)N1CCOCC1 | true | CC(CC1CCC(C)C1C1CC1)C(C)C1CCCCC1 | O=C(CNc1sncc1C1CC1)N1CCOCC1 | 296.396 | 78.9851 | 1.2619 | 6 | 2 |
CCNCCCS(=O)(=O)N1C[C@H]2CSC[C@@]2(C)C1 | 2,028,150,341 | ZCNKURIIQSGHKY-NWDGAFQWSA-N | 292.47 | 1.001 | 0 | 10 | CDAE | null | CCNCCCS(=O)(=O)N1C[C@H]2CSC[C@@]2(C)C1 | true | CCCCCCC(C)(C)C1CC2CCCC2(C)C1 | C1NCC2CSCC12 | 292.47 | 77.4425 | 1.0007 | 4 | 1 |
O=C(CCN1CCCC1(CO)CO)c1ccccc1Cl | 2,146,117,866 | OPBWPIYQUXZXGS-UHFFFAOYSA-N | 297.782 | 1.732 | 0 | 10 | CDAE | null | O=C(CCN1CCCC1(CO)CO)c1ccccc1Cl | true | CCC1(CC)CCCC1CCC(C)C1CCCCC1C | O=C(CCN1CCCC1)c1ccccc1 | 297.782 | 78.1091 | 1.732 | 4 | 2 |
NC(=S)c1cnnc(O[C@H]2COC3(CCC3)C2)c1 | 2,076,737,802 | MHUONLNWGQTLAJ-SECBINFHSA-N | 265.338 | 1.201 | 0 | 10 | CDAE | null | NC(=S)c1cnnc(O[C@H]2COC3(CCC3)C2)c1 | true | CC(C)C1CCCC(CC2CCC3(CCC3)C2)C1 | c1cnnc(OC2COC3(CCC3)C2)c1 | 265.338 | 69.4864 | 1.2012 | 5 | 1 |
Cc1cc(N2CC(O)(c3ccccn3)C2)cnc1C | 2,226,791,066 | FXUXXJBAZAIQLB-UHFFFAOYSA-N | 255.321 | 1.801 | 0 | 10 | CDAE | null | Cc1cc(N2CC(O)(c3ccccn3)C2)cnc1C | true | CC1CCC(C2CC(C)(C3CCCCC3)C2)CC1C | c1ccc(C2CN(c3cccnc3)C2)nc1 | 255.321 | 74.0578 | 1.80124 | 4 | 1 |
Cc1cccc(CN2[C@H]3CC[C@H]2[C@H](O)CC[C@@H]3O)c1 | 1,966,635,481 | WZKKRWRPFUUQOP-YHUYYLMFSA-N | 261.365 | 1.844 | 0 | 10 | CDAE | null | Cc1cccc(CN2[C@H]3CC[C@H]2[C@@H](O)CC[C@H]3O)c1 | false | CC1CCCC(CC2C3CCC2C(C)CCC3C)C1 | c1ccc(CN2C3CCCCC2CC3)cc1 | 261.365 | 74.7796 | 1.84362 | 3 | 2 |
C[C@H]1C[C@H](CNCc2cnc(N(C)C)s2)[C@H](CO)C1 | 2,143,189,884 | CQPAJIJZAJYWES-TUAOUCFPSA-N | 283.441 | 1.953 | 0 | 10 | CDAE | null | C[C@@H]1C[C@@H](CO)[C@@H](CNCc2cnc(N(C)C)s2)C1 | false | CCC1CC(C)CC1CCCC1CCC(C(C)C)C1 | c1ncc(CNCC2CCCC2)s1 | 283.441 | 80.6115 | 1.9533 | 5 | 2 |
CCN=c1nc(N2CC[C@@](O)(CC)C2)cc(C2CC2)[nH]1 | 2,150,757,609 | AYWLENLFDHZEFR-HNNXBMFYSA-N | 276.384 | 1.559 | 0 | 10 | CDAE | null | CCN=c1nc(N2CC[C@@](O)(CC)C2)cc(C2CC2)[nH]1 | true | CCCC1CC(C2CC2)CC(C2CCC(C)(CC)C2)C1 | N=c1nc(N2CCCC2)cc(C2CC2)[nH]1 | 276.384 | 78.7375 | 1.5589 | 4 | 2 |
CC(C)c1cc(NC[C@@H]2COCCO2)nc(N)n1 | 693,003,981 | OLBAWLNJTWTEIR-SECBINFHSA-N | 252.318 | 1.01 | 0 | 10 | CDAE | null | CC(C)c1cc(NC[C@@H]2COCCO2)nc(N)n1 | true | CC1CC(CCC2CCCCC2)CC(C(C)C)C1 | c1cc(NCC2COCCO2)ncn1 | 252.318 | 69.5821 | 1.0095 | 6 | 2 |
CCCn1c(SCC(=O)O)nnc1-c1cc(C)[nH]n1 | 716,640,029 | PYPHUOOSNURLSV-UHFFFAOYSA-N | 281.341 | 1.563 | 0 | 10 | CDAE | null | CCCn1c(SCC(=O)O)nnc1-c1cc(C)[nH]n1 | true | CCCC1C(CCC(C)C)CCC1C1CCC(C)C1 | c1cc(-c2nnc[nH]2)n[nH]1 | 281.341 | 70.9915 | 1.56332 | 6 | 2 |
Cc1nc(CN(C)CC(=O)Nc2ccccc2N)no1 | 2,160,428,282 | CNUKSPNROJWPRX-UHFFFAOYSA-N | 275.312 | 1.031 | 0 | 10 | CDAE | null | Cc1nc(CN(C)CC(=O)Nc2ccccc2N)no1 | true | CC1CCC(CC(C)CC(C)CC2CCCCC2C)C1 | O=C(CNCc1ncon1)Nc1ccccc1 | 275.312 | 74.8531 | 1.03072 | 6 | 2 |
Cn1ncc(C(=O)O)c1NC(=O)N1CC2CC1(C)C2 | 2,090,761,675 | OPINNTPMSPVMJQ-UHFFFAOYSA-N | 264.285 | 1.135 | 0 | 10 | CDAE | null | Cn1ncc(C(=O)O)c1NC(=O)N1CC2CC1(C)C2 | true | CC(C)C1CCC(C)C1CC(C)C1CC2CC1(C)C2 | O=C(Nc1ccn[nH]1)N1CC2CC1C2 | 264.285 | 67.021 | 1.1345 | 4 | 2 |
OC[C@H]1CC[C@H]1NCc1cc(Br)no1 | 1,885,652,596 | KKBHKVTYQSRCHM-HTRCEHHLSA-N | 261.119 | 1.298 | 0 | 10 | CDAE | null | OC[C@H]1CC[C@H]1NCc1cc(Br)no1 | true | CCC1CCC1CCC1CCC(C)C1 | c1cc(CNC2CCC2)on1 | 261.119 | 54.6405 | 1.2976 | 4 | 2 |
C[C@H](C[C@@H]1COCCN1)NCC[C@@]12CCC[C@@H]1C2 | 2,061,590,398 | CVTYPULFBMVJAF-KBUPBQIOSA-N | 252.402 | 1.923 | 0 | 10 | CDAE | null | C[C@H](C[C@@H]1COCCN1)NCC[C@@]12CCC[C@@H]1C2 | true | CC(CCCC12CCCC1C2)CC1CCCCC1 | C1CC2CC2(CCNCCC2COCCN2)C1 | 252.402 | 73.6994 | 1.9233 | 3 | 2 |
CCNCc1cccc(O[C@H]2CN(C3CC3)C[C@H]2O)c1 | 2,156,979,793 | LERYREFVMUAEJW-CVEARBPZSA-N | 276.38 | 1.382 | 0 | 10 | CDAE | null | CCNCc1cccc(O[C@H]2CN(C3CC3)C[C@H]2O)c1 | true | CCCCC1CCCC(CC2CC(C3CC3)CC2C)C1 | c1ccc(OC2CCN(C3CC3)C2)cc1 | 276.38 | 78.8405 | 1.3824 | 4 | 2 |
Nc1cc2c(cc1NC(=O)[C@@H]1[C@H]3CC[C@H]31)OCCO2 | 2,103,798,996 | IQEOBFUAHZHULH-BWPRHRIFSA-N | 260.293 | 1.635 | 0 | 10 | CDAE | null | Nc1cc2c(cc1NC(=O)[C@H]1[C@@H]3CC[C@@H]31)OCCO2 | false | CC1CC2CCCCC2CC1CC(C)C1C2CCC21 | O=C(Nc1ccc2c(c1)OCCO2)C1C2CCC21 | 260.293 | 70.1781 | 1.6345 | 4 | 2 |
CN[C@@H]1C[C@@H]2CCC[C@@H]2[C@H]1CN1C[C@H](C)[C@@H](O)C1 | 2,318,869,522 | CJESRCKTGCTTNH-VMCMIOBHSA-N | 252.402 | 1.323 | 0 | 10 | CDAE | null | CN[C@@H]1C[C@@H]2CCC[C@@H]2[C@H]1CN1C[C@H](C)[C@@H](O)C1 | true | CCC1CC2CCCC2C1CC1CC(C)C(C)C1 | C1CC2CCC(CN3CCCC3)C2C1 | 252.402 | 73.3965 | 1.3232 | 3 | 2 |
COC(=O)C(C)(C)C(=O)COC1CC(SC)C1 | 2,307,616,587 | AYUUZCYXHUQIDF-UHFFFAOYSA-N | 260.355 | 1.665 | 0 | 10 | CDAE | null | COC(=O)C(C)(C)C(=O)COC1CC(SC)C1 | true | CCC1CC(CCC(C)C(C)(C)C(C)CC)C1 | C1CCC1 | 260.355 | 67.081 | 1.6653 | 5 | 0 |
CCOC[C@@H]1CN(C(=O)c2ccc(F)c(O)c2)CCO1 | 1,363,517,873 | PXNBJEUOYKVFAL-NSHDSACASA-N | 283.299 | 1.409 | 0 | 10 | CDAE | null | CCOC[C@@H]1CN(C(=O)c2ccc(F)c(O)c2)CCO1 | true | CCCCC1CCCC(C(C)C2CCC(C)C(C)C2)C1 | O=C(c1ccccc1)N1CCOCC1 | 283.299 | 70.2013 | 1.4088 | 4 | 1 |
Cc1ncnc(CN(C)C[C@@H]2C[C@@H]3COC[C@@H]3O2)c1C | 2,206,591,126 | MEERQMYEWWDGDM-IPYPFGDCSA-N | 277.368 | 1.329 | 0 | 10 | CDAE | null | Cc1ncnc(CN(C)C[C@@H]2C[C@@H]3COC[C@@H]3O2)c1C | true | CC(CC1CC2CCCC2C1)CC1CCCC(C)C1C | c1cc(CNCC2CC3COCC3O2)ncn1 | 277.368 | 75.427 | 1.32914 | 5 | 0 |
CC(=O)N[C@]12CCC[C@H]1N(CCCOC(C)C)CC2 | 1,507,337,055 | WEUKUSDUVHEYSH-CABCVRRESA-N | 268.401 | 1.935 | 0 | 10 | CDAE | null | CC(=O)N[C@]12CCC[C@H]1N(CCCOC(C)C)CC2 | true | CC(C)CCCCC1CCC2(CC(C)C)CCCC12 | C1CC2CCNC2C1 | 268.401 | 76.0817 | 1.9346 | 3 | 1 |
CCCN1CCC(CN)(N2CCOC3(CCC3)C2)CC1 | 2,151,760,952 | UILOJGRLHMBYCQ-UHFFFAOYSA-N | 281.444 | 1.445 | 0 | 10 | CDAE | null | CCCN1CCC(CN)(N2CCOC3(CCC3)C2)CC1 | true | CCCC1CCC(CC)(C2CCCC3(CCC3)C2)CC1 | C1CC2(C1)CN(C1CCNCC1)CCO2 | 281.444 | 81.8574 | 1.4446 | 4 | 1 |
CC(=O)C1CCC(NC(=O)[C@@H]2CCN[C@@H]2C2CC2)CC1 | 2,279,570,069 | AHOQRDOHWHWTPM-UZVIJOLCSA-N | 278.396 | 1.639 | 0 | 10 | CDAE | null | CC(=O)C1CCC(NC(=O)[C@@H]2CCN[C@@H]2C2CC2)CC1 | true | CC(C)C1CCC(CC(C)C2CCCC2C2CC2)CC1 | O=C(NC1CCCCC1)C1CCNC1C1CC1 | 278.396 | 77.1914 | 1.6385 | 3 | 2 |
O=C([C@H]1C[C@H](F)C1)N1CC[C@@]2(O)CCCC[C@@]2(O)C1 | 2,352,283,070 | HMKHZOKITVQQII-AUZPSNTRSA-N | 271.332 | 1.003 | 0 | 10 | CDAE | null | O=C([C@H]1C[C@H](F)C1)N1CC[C@@]2(O)CCCC[C@@]2(O)C1 | true | CC1CC(C(C)C2CCC3(C)CCCCC3(C)C2)C1 | O=C(C1CCC1)N1CCC2CCCCC2C1 | 271.332 | 67.1846 | 1.003 | 3 | 2 |
CCc1nc(Cl)c(C)c(=N[C@H]2CC[C@H]2CO)[nH]1 | 2,213,366,080 | JCLJBRXAJQLLLW-IUCAKERBSA-N | 255.749 | 1.606 | 0 | 10 | CDAE | null | CCc1nc(Cl)c(C)c(=N[C@H]2CC[C@H]2CO)[nH]1 | true | CCC1CC(C)C(C)C(CC2CCC2CC)C1 | c1cc(=NC2CCC2)[nH]cn1 | 255.749 | 66.8735 | 1.60552 | 3 | 2 |
Clc1ncc(C2CC2)c(=NC[C@@H]2C[C@H]3OCC[C@H]3N2)[nH]1 | 2,233,499,324 | BNGCARUHWRIGFH-MVWJERBFSA-N | 294.786 | 1.361 | 0 | 10 | CDAE | null | Clc1ncc(C2CC2)c(=NC[C@@H]2C[C@H]3OCC[C@H]3N2)[nH]1 | true | CC1CCC(C2CC2)C(CCC2CC3CCCC3C2)C1 | c1ncc(C2CC2)c(=NCC2CC3OCCC3N2)[nH]1 | 294.786 | 75.6884 | 1.3606 | 4 | 2 |
CN[C@@H](c1nn(C)cc1C)c1ncncc1Br | 2,251,652,054 | QDTRLESEHFJMEB-NSHDSACASA-N | 296.172 | 1.59 | 0 | 10 | CDAE | null | CN[C@@H](c1nn(C)cc1C)c1ncncc1Br | true | CCC(C1CCCCC1C)C1CC(C)CC1C | c1cc(Cc2cc[nH]n2)ncn1 | 296.172 | 68.5797 | 1.58982 | 5 | 1 |
COC[C@H]1CC[C@](CN)(N(C)Cc2cccnc2C)C1 | 2,186,412,657 | VICFFFLPXLFALU-HOCLYGCPSA-N | 277.412 | 1.966 | 0 | 10 | CDAE | null | COC[C@H]1CC[C@](CN)(N(C)Cc2cccnc2C)C1 | true | CCCC1CCC(CC)(C(C)CC2CCCCC2C)C1 | c1cncc(CNC2CCCC2)c1 | 277.412 | 81.4434 | 1.96582 | 4 | 1 |
C[C@@H](N)[C@H]1CCCN1C(=O)c1nn(C)c(Cl)c1Cl | 2,033,322,904 | CBASJXOSIIRJQZ-RNFRBKRXSA-N | 291.182 | 1.679 | 0 | 10 | CDAE | null | C[C@@H](N)[C@H]1CCCN1C(=O)c1nn(C)c(Cl)c1Cl | true | CC(C)C1CCCC1C(C)C1CC(C)C(C)C1C | O=C(c1cc[nH]n1)N1CCCC1 | 291.182 | 70.9359 | 1.6787 | 4 | 1 |
CCc1nnsc1CN1CC2(CC(CO)C2)C1 | 2,299,431,784 | VVUIIFSTYQMPLM-UHFFFAOYSA-N | 253.371 | 1.305 | 0 | 10 | CDAE | null | CCc1nnsc1CN1CC2(CC(CO)C2)C1 | true | CCC1CC2(C1)CC(CC1CCCC1CC)C2 | c1nnsc1CN1CC2(CCC2)C1 | 253.371 | 66.8068 | 1.3048 | 5 | 1 |
Cc1ccnc(CN2CCC([C@H](F)CN)CC2)n1 | 2,044,846,757 | KRCUXOLGNDXUKK-GFCCVEGCSA-N | 252.337 | 1.294 | 0 | 10 | CDAE | null | Cc1ccnc(CN2CCC([C@H](F)CN)CC2)n1 | true | CCC(C)C1CCC(CC2CCCC(C)C2)CC1 | c1cnc(CN2CCCCC2)nc1 | 252.337 | 68.7204 | 1.29382 | 4 | 1 |
CN(CCCCC(C)(F)F)C[C@@H]1COC[C@@H]1N | 1,911,057,051 | CSJBVQAEZOSQLZ-MNOVXSKESA-N | 250.333 | 1.717 | 0 | 10 | CDAE | null | CN(CCCCC(C)(F)F)C[C@@H]1COC[C@@H]1N | true | CC(CCCCC(C)(C)C)CC1CCCC1C | C1CCOC1 | 250.333 | 64.2534 | 1.7174 | 3 | 1 |
COC[C@@H]1C[C@H]1CN(C)C[C@@H](N)[C@@H]1CC12CCC2 | 2,312,970,364 | SIWMMKYJCMMUTO-XDQVBPFNSA-N | 252.402 | 1.718 | 0 | 10 | CDAE | null | COC[C@@H]1C[C@H]1CN(C)C[C@@H](N)[C@@H]1CC12CCC2 | true | CCCC1CC1CC(C)CC(C)C1CC12CCC2 | C1CC2(C1)CC2CCNCC1CC1 | 252.402 | 73.3364 | 1.7182 | 3 | 1 |
CC[C@@H](N)CN(C(=O)C1CC2(CCOC2)C1)C1CC1 | 2,107,495,283 | YVJYRMQTYHGUSQ-MQYJIDSJSA-N | 266.385 | 1.531 | 0 | 10 | CDAE | null | CC[C@@H](N)CN(C(=O)C1CC2(CCOC2)C1)C1CC1 | true | CCC(C)CC(C1CC1)C(C)C1CC2(CCCC2)C1 | O=C(NC1CC1)C1CC2(CCOC2)C1 | 266.385 | 73.5944 | 1.5314 | 3 | 1 |
CO[C@H]1C[C@@H](CN[C@H]2CC[C@H]3CCN[C@H]2C3)C[C@H]1OC | 2,174,848,056 | SQVHEGJEQIADIG-SBOZNWLOSA-N | 282.428 | 1.547 | 0 | 10 | CDAE | null | CO[C@H]1C[C@@H](CN[C@H]2CC[C@H]3CCN[C@H]2C3)C[C@H]1OC | true | CCC1CC(CCC2CCC3CCCC2C3)CC1CC | C1CCC(CNC2CCC3CCNC2C3)C1 | 282.428 | 79.8574 | 1.5466 | 4 | 2 |
COCCNCc1cncc(CN2CC3CC(C3)C2)c1 | 2,202,630,362 | PZOUSDYAHJLODF-UHFFFAOYSA-N | 275.396 | 1.659 | 0 | 10 | CDAE | null | COCCNCc1cncc(CN2CC3CC(C3)C2)c1 | true | CCCCCCC1CCCC(CC2CC3CC(C2)C3)C1 | c1cncc(CN2CC3CC(C3)C2)c1 | 275.396 | 79.3107 | 1.6594 | 4 | 1 |
COc1nscc1[C@@H](N)CN1CCC2(CCC2)C1=O | 2,092,421,680 | ARSPGJRJUMRXAD-JTQLQIEISA-N | 281.381 | 1.554 | 0 | 10 | CDAE | null | COc1nscc1[C@@H](N)CN1CCC2(CCC2)C1=O | true | CCC1CCCC1C(C)CC1CCC2(CCC2)C1C | O=C1N(CCc2cnsc2)CCC12CCC2 | 281.381 | 73.0754 | 1.5541 | 5 | 1 |
COC(=O)[C@H]1CC[C@@H](NC(=O)COC(C)(C)C)CC1 | 1,963,403,165 | MSJJDPDZBLSSML-PHIMTYICSA-N | 271.357 | 1.65 | 0 | 10 | CDAE | null | COC(=O)[C@H]1CC[C@@H](NC(=O)COC(C)(C)C)CC1 | true | CCC(C)C1CCC(CC(C)CCC(C)(C)C)CC1 | C1CCCCC1 | 271.357 | 71.6097 | 1.6495 | 4 | 1 |
CCCN[C@H](CC1(COC)CC1)[C@H](O)c1csnn1 | 1,882,256,440 | SQPAMPWWMKXMKD-PWSUYJOCSA-N | 285.413 | 1.756 | 0 | 10 | CDAE | null | CCCN[C@H](CC1(COC)CC1)[C@H](O)c1csnn1 | true | CCCCC(CC1(CCC)CC1)C(C)C1CCCC1 | c1snnc1CCCC1CC1 | 285.413 | 75.1105 | 1.7564 | 6 | 2 |
NCCCN(C[C@@H]1C[C@H]2OCC[C@@H]2O1)C1CCCC1 | 2,106,936,449 | YZUURBFXDWVJRO-SOUVJXGZSA-N | 268.401 | 1.526 | 0 | 10 | CDAE | null | NCCCN(C[C@@H]1C[C@H]2OCC[C@@H]2O1)C1CCCC1 | true | CCCCC(CC1CC2CCCC2C1)C1CCCC1 | C1CCC(NCC2CC3OCCC3O2)C1 | 268.401 | 75.1354 | 1.5262 | 4 | 1 |
CC(C)[C@@H]1C[C@@H]1[C@H](O)c1cc(-n2cccn2)ncn1 | 2,135,280,172 | OWHVPOHQSITXFJ-MJVIPROJSA-N | 258.325 | 1.988 | 0 | 10 | CDAE | null | CC(C)[C@@H]1C[C@@H]1[C@H](O)c1cc(-n2cccn2)ncn1 | true | CC(C)C1CC1C(C)C1CCCC(C2CCCC2)C1 | c1cnn(-c2cc(CC3CC3)ncn2)c1 | 258.325 | 70.5488 | 1.9878 | 5 | 1 |
CCOC[C@@H](NC(=O)Nc1cc(C)cc(C)c1)C(=O)O | 1,968,013,009 | GWMSXDQWQWXVRX-GFCCVEGCSA-N | 280.324 | 1.915 | 0 | 10 | CDAE | null | CCOC[C@@H](NC(=O)Nc1cc(C)cc(C)c1)C(=O)O | true | CCCCC(CC(C)CC1CC(C)CC(C)C1)C(C)C | c1ccccc1 | 280.324 | 75.9872 | 1.91464 | 3 | 3 |
COc1ccc([C@@H](N)[C@](C)(O)C2CSC2)c(OC)c1 | 2,091,276,224 | NTYXYJPVWCWZCP-ZIAGYGMSSA-N | 283.393 | 1.818 | 0 | 10 | CDAE | null | COc1ccc([C@@H](N)[C@](C)(O)C2CSC2)c(OC)c1 | true | CCC1CCC(C(C)C(C)(C)C2CCC2)C(CC)C1 | c1ccc(CCC2CSC2)cc1 | 283.393 | 77.9132 | 1.8176 | 5 | 2 |
CCN[C@@H](c1cnn(C)c1C(C)C)[C@H](COC)OC | 2,226,452,582 | LWXJLOVNMGFBQB-STQMWFEESA-N | 269.389 | 1.856 | 0 | 10 | CDAE | null | CCN[C@@H](c1cnn(C)c1C(C)C)[C@H](COC)OC | true | CCCC(CC)C(CCC)C1CCC(C)C1C(C)C | c1cn[nH]c1 | 269.389 | 76.3877 | 1.8555 | 5 | 1 |
CCc1ncc(N)c(S(=O)(=O)CC2=CCCCC2)n1 | 2,271,112,309 | VZXACNJYGHNWNF-UHFFFAOYSA-N | 281.381 | 1.895 | 0 | 10 | CDAE | null | CCc1ncc(N)c(S(=O)(=O)CC2=CCCCC2)n1 | true | CCC1CCC(C)C(C(C)(C)CC2CCCCC2)C1 | O=S(=O)(CC1=CCCCC1)c1ccncn1 | 281.381 | 74.4262 | 1.8953 | 5 | 1 |
O=C1CN[C@@H]2CC[C@H]2N1C[C@@H]1CSc2ccccc21 | 2,112,108,225 | YUTKHTHQYKJVRZ-RAIGVLPGSA-N | 274.389 | 1.839 | 0 | 10 | CDAE | null | O=C1CN[C@@H]2CC[C@H]2N1C[C@@H]1CSc2ccccc21 | true | CC1CCC2CCC2C1CC1CCC2CCCCC21 | O=C1CNC2CCC2N1CC1CSc2ccccc21 | 274.389 | 76.4327 | 1.8387 | 3 | 1 |
COc1nn(C)cc1COC[C@]12CCCC[C@@H]1CNC2 | 2,239,234,533 | HKUKGRVSNDWIPC-UKRRQHHQSA-N | 279.384 | 1.725 | 0 | 10 | CDAE | null | COc1nn(C)cc1COC[C@]12CCCC[C@@H]1CNC2 | true | CCC1CC(C)CC1CCCC12CCCCC1CCC2 | c1n[nH]cc1COCC12CCCCC1CNC2 | 279.384 | 76.6767 | 1.7251 | 5 | 1 |
CCOC(C)(C)C(=O)N1C[C@@]2(N)CCC[C@@]2(F)C1 | 2,077,381,847 | PMVXMVUVJRBWNS-OLZOCXBDSA-N | 258.337 | 1.233 | 0 | 10 | CDAE | null | CCOC(C)(C)C(=O)N1C[C@@]2(N)CCC[C@@]2(F)C1 | true | CCCC(C)(C)C(C)C1CC2(C)CCCC2(C)C1 | C1CC2CNCC2C1 | 258.337 | 66.8934 | 1.2334 | 3 | 1 |
CC(C)SC[C@](C)(N[C@@H](C)[C@@H]1COCCO1)C(=O)O | 2,350,918,939 | OWFADTYDEFARJF-GVXVVHGQSA-N | 291.413 | 1.365 | 0 | 10 | CDAE | null | CC(C)SC[C@](C)(N[C@@H](C)[C@@H]1COCCO1)C(=O)O | true | CC(C)CCC(C)(CC(C)C1CCCCC1)C(C)C | C1COCCO1 | 291.413 | 76.7915 | 1.3648 | 5 | 2 |
COC[C@@]1(O[C@@H](C)C(=O)NCCC(C)C)CCCNC1 | 2,151,841,707 | QFOQRWZVDBPGEU-DZGCQCFKSA-N | 286.416 | 1.322 | 0 | 10 | CDAE | null | COC[C@@]1(O[C@@H](C)C(=O)NCCC(C)C)CCCNC1 | true | CCCC1(CC(C)C(C)CCCC(C)C)CCCCC1 | C1CCNCC1 | 286.416 | 79.7224 | 1.3224 | 4 | 2 |
CC[C@@H](C)CC(=O)N1C[C@H]2[C@H](CNC(=O)C(C)C)[C@H]2C1 | 1,509,626,799 | PZFBIFMWCBBVFO-SYQHCUMBSA-N | 280.412 | 1.899 | 0 | 10 | CDAE | null | CC[C@@H](C)CC(=O)N1C[C@@H]2[C@@H](CNC(=O)C(C)C)[C@@H]2C1 | false | CCC(C)CC(C)C1CC2C(CCC(C)C(C)C)C2C1 | C1NCC2CC12 | 280.412 | 78.9697 | 1.8992 | 2 | 1 |
CS(=O)(=O)c1cnc(SCCO)c(Cl)c1 | 1,930,210,447 | VERFMYMSTPHPFI-UHFFFAOYSA-N | 267.759 | 1.223 | 0 | 10 | CDAE | null | CS(=O)(=O)c1cnc(SCCO)c(Cl)c1 | true | CCCCC1CCC(C(C)(C)C)CC1C | c1ccncc1 | 267.759 | 60.1666 | 1.2229 | 5 | 1 |
N=C(N)C[C@H](c1ccccc1)N1CC[C@@H](O)[C@@H](F)C1 | 2,088,303,779 | LKIVPAFRWVWSRJ-YNEHKIRRSA-N | 265.332 | 1.458 | 0 | 10 | CDAE | null | N=C(N)C[C@H](c1ccccc1)N1CC[C@@H](O)[C@@H](F)C1 | true | CC(C)CC(C1CCCCC1)C1CCC(C)C(C)C1 | c1ccc(CN2CCCCC2)cc1 | 265.332 | 72.8069 | 1.45847 | 3 | 3 |
C[C@@H]1CCN[C@H](C(=O)N2CCO[C@@H](C(F)(F)F)CC2)C1 | 687,580,299 | YCZFPYKGDURLAR-OUAUKWLOSA-N | 294.317 | 1.554 | 0 | 10 | CDAE | null | C[C@@H]1CCN[C@H](C(=O)N2CCO[C@@H](C(F)(F)F)CC2)C1 | true | CC1CCCC(C(C)C2CCCC(C(C)(C)C)CC2)C1 | O=C(C1CCCCN1)N1CCCOCC1 | 294.317 | 67.1807 | 1.5543 | 3 | 1 |
CCN[C@@H]1CN(C)C[C@H]1c1ccc(OC)c(F)c1 | 1,614,613,343 | DCMKFPAIMMAAGT-WCQYABFASA-N | 252.333 | 1.841 | 0 | 10 | CDAE | null | CCN[C@@H]1CN(C)C[C@H]1c1ccc(OC)c(F)c1 | true | CCCC1CC(C)CC1C1CCC(CC)C(C)C1 | c1ccc(C2CCNC2)cc1 | 252.333 | 70.6547 | 1.8414 | 3 | 1 |
CC1CCN([C@H]2CCC(C)(C)[C@@](N)(CO)C2)CC1 | 2,037,872,439 | WGBMDDQRNJJAQQ-ZFWWWQNUSA-N | 254.418 | 1.987 | 0 | 10 | CDAE | null | CC1CCN([C@H]2CCC(C)(C)[C@@](N)(CO)C2)CC1 | true | CCC1(C)CC(C2CCC(C)CC2)CCC1(C)C | C1CCC(N2CCCCC2)CC1 | 254.418 | 75.3952 | 1.9868 | 3 | 2 |
Cc1c(NN)nc(C(C)C)nc1N1C[C@@H]2C[C@H](C1)C2O | 2,172,934,807 | DMHJFGYLVODOHP-ZACCUICWSA-N | 277.372 | 1.011 | 0 | 10 | CDAE | null | Cc1c(NN)nc(C(C)C)nc1N1C[C@H]2C[C@@H](C1)C2O | false | CCC1CC(C(C)C)CC(C2CC3CC(C2)C3C)C1C | c1cc(N2CC3CC(C3)C2)ncn1 | 277.372 | 78.4849 | 1.01102 | 6 | 3 |
CC1(C)OCC(NCc2ccc3nccn3c2)CO1 | 2,103,562,764 | MDDLGWVOFZFWDU-UHFFFAOYSA-N | 261.325 | 1.575 | 0 | 10 | CDAE | null | CC1(C)OCC(NCc2ccc3nccn3c2)CO1 | true | CC1(C)CCC(CCC2CCC3CCCC3C2)CC1 | c1cn2cc(CNC3COCOC3)ccc2n1 | 261.325 | 71.8027 | 1.5754 | 5 | 1 |
COC[C@@H]1CN(C[C@H]2C[C@H]3CC[C@H]2O3)CC(C)(C)O1 | 450,940,167 | LMTNPXJELBXWCG-YIYPIFLZSA-N | 269.385 | 1.68 | 0 | 10 | CDAE | null | COC[C@@H]1CN(C[C@H]2C[C@H]3CC[C@H]2O3)CC(C)(C)O1 | true | CCCC1CC(CC2CC3CCC2C3)CC(C)(C)C1 | C1CN(CC2CC3CCC2O3)CCO1 | 269.385 | 73.27 | 1.6797 | 4 | 0 |
C[C@H]([C@@H]1CCCOC1)N(C)CCC[C@H]1CNCCO1 | 2,277,760,180 | KOZQGCLPZWYVDV-KFWWJZLASA-N | 270.417 | 1.502 | 0 | 10 | CDAE | null | C[C@H]([C@@H]1CCCOC1)N(C)CCC[C@H]1CNCCO1 | true | CC(CCCC1CCCCC1)C(C)C1CCCCC1 | C1COCC(CNCCCC2CNCCO2)C1 | 270.417 | 77.4787 | 1.5019 | 4 | 1 |
C[C@@H]1CC(C[C@H](O)[C@H](N)c2cnn(C)c2)C[C@@H](C)O1 | 724,380,878 | UMFYIMYXSDRBKW-XYHOJCAOSA-N | 267.373 | 1.375 | 0 | 10 | CDAE | null | C[C@@H]1CC(C[C@H](O)[C@H](N)c2cnn(C)c2)C[C@@H](C)O1 | true | CC1CC(C)CC(CC(C)C(C)C2CCC(C)C2)C1 | c1n[nH]cc1CCCC1CCOCC1 | 267.373 | 73.4932 | 1.3745 | 5 | 2 |
C[C@@H]1COCC[C@@H]1NC(=O)[C@H](C)Cc1ccco1 | 614,016,414 | HIECVVIGJLYPLD-WZRBSPASSA-N | 251.326 | 1.999 | 0 | 10 | CDAE | null | C[C@H](Cc1ccco1)C(=O)N[C@H]1CCOC[C@H]1C | false | CC(CC1CCCC1)C(C)CC1CCCCC1C | O=C(CCc1ccco1)NC1CCOCC1 | 251.326 | 68.1067 | 1.9994 | 3 | 1 |
Cc1nc2nccc(N[C@H](CO)CCCO)c2s1 | 2,217,754,619 | GWBNQAHGJFIHCJ-VIFPVBQESA-N | 267.354 | 1.545 | 0 | 10 | CDAE | null | Cc1nc2nccc(N[C@H](CO)CCCO)c2s1 | true | CCCCC(CC)CC1CCCC2CC(C)CC21 | c1cnc2ncsc2c1 | 267.354 | 72.9683 | 1.54502 | 6 | 3 |
COC[C@@H]1CC[C@](OCC(=O)O)(c2cnnc(C)c2)C1 | 2,291,776,609 | NIPNASIRMZLMRU-BXUZGUMPSA-N | 280.324 | 1.528 | 0 | 10 | CDAE | null | COC[C@@H]1CC[C@](OCC(=O)O)(c2cnnc(C)c2)C1 | true | CCCC1CCC(CCC(C)C)(C2CCCC(C)C2)C1 | c1cc(C2CCCC2)cnn1 | 280.324 | 71.2518 | 1.52802 | 5 | 1 |
CCC[C@@H](C)CC(=O)N[C@H](CO)CNC(=O)C(C)(F)F | 1,395,671,683 | ATIQAYDKRUUAML-ZJUUUORDSA-N | 294.342 | 1.061 | 0 | 10 | CDAE | null | CCC[C@@H](C)CC(=O)N[C@H](CO)CNC(=O)C(C)(F)F | true | CCCC(C)CC(C)CC(CC)CCC(C)C(C)(C)C | 294.342 | 71.3362 | 1.0612 | 3 | 3 | |
Cc1cc(C(=O)N[C@@H]2C[C@@H](C(=O)O)[C@@H]3C[C@H]23)ccc1F | 2,354,892,340 | CSELNZFTOBTSBM-LSCVPOLPSA-N | 277.295 | 1.973 | 0 | 10 | CDAE | null | Cc1cc(C(=O)N[C@@H]2C[C@@H](C(=O)O)[C@@H]3C[C@@H]32)ccc1F | false | CC(C)C1CC(CC(C)C2CCC(C)C(C)C2)C2CC12 | O=C(NC1CCC2CC21)c1ccccc1 | 277.295 | 69.731 | 1.97312 | 2 | 2 |
COC[C@H](C)NC(=S)NCC[C@H]1CCCN(C)C1 | 2,033,910,578 | KVPYVYASWZBFCG-NWDGAFQWSA-N | 273.446 | 1.217 | 0 | 10 | CDAE | null | COC[C@H](C)NC(=S)NCC[C@H]1CCCN(C)C1 | true | CCCC(C)CC(C)CCCC1CCCC(C)C1 | C1CCNCC1 | 273.446 | 79.9124 | 1.2173 | 3 | 2 |
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