smiles stringlengths 11 107 | zinc_id int64 1.05k 2.36B | inchikey stringlengths 27 27 | mwt float64 250 567 | logp float64 -0.5 6.52 | reactive int64 0 0 | purchasable int64 10 10 | tranche_name stringclasses 1 value | features stringclasses 12 values | canonsmiles stringlengths 11 110 | isSmilesEqual bool 2 classes | generic_scaffold stringlengths 11 55 | scaffold stringlengths 0 52 | rdkit_WT float64 250 567 | rdkit_MR float64 32.9 152 | rdkit_LogP float64 -0.5 6.52 | rdkit_HA float64 0 10 | rdkit_HD float64 0 6 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
CN(C[C@@H]1C[C@@H]2COC[C@@H]2O1)[C@@H](CN)C(C)(C)C | 724,640,288 | LLXULFWCVVGDCV-VOAKCMCISA-N | 256.39 | 1.096 | 0 | 10 | CDAE | null | CN(C[C@@H]1C[C@@H]2COC[C@@H]2O1)[C@@H](CN)C(C)(C)C | true | CCC(C(C)CC1CC2CCCC2C1)C(C)(C)C | C1CC2COCC2O1 | 256.39 | 72.5144 | 1.0955 | 4 | 1 |
CSc1ncc(C(=O)N[C@@H]2[C@H]3CCC[C@H]32)c(O)n1 | 1,467,514,902 | BZICFEWCDXTLIV-QMSLJYSESA-N | 265.338 | 1.432 | 0 | 10 | CDAE | null | CSc1ncc(C(=O)N[C@H]2[C@@H]3CCC[C@@H]32)c(O)n1 | false | CCC1CCC(C(C)CC2C3CCCC32)C(C)C1 | O=C(NC1C2CCCC21)c1cncnc1 | 265.338 | 67.563 | 1.4324 | 5 | 2 |
CN(CC1(CO)CCCCC1)[C@H]1C[C@@H](C(N)=O)C1 | 2,046,446,567 | JJGHZUMOCJHPGC-TXEJJXNPSA-N | 254.374 | 1.125 | 0 | 10 | CDAE | null | CN(CC1(CO)CCCCC1)[C@H]1C[C@@H](C(N)=O)C1 | true | CCC1(CC(C)C2CC(C(C)C)C2)CCCCC1 | C1CCC(CNC2CCC2)CC1 | 254.374 | 70.9402 | 1.1249 | 3 | 2 |
CO[C@@H]1C[C@H](NC(=O)[C@]23CC[C@H](C[C@@H]2N)C3)C12CCC2 | 2,354,502,445 | FCYVUVQZLDNGQA-OHHDELOUSA-N | 278.396 | 1.578 | 0 | 10 | CDAE | null | CO[C@@H]1C[C@H](NC(=O)[C@]23CC[C@H](C[C@@H]2N)C3)C12CCC2 | true | CCC1CC(CC(C)C23CCC(CC2C)C3)C12CCC2 | O=C(NC1CCC12CCC2)C12CCC(CC1)C2 | 278.396 | 75.9951 | 1.5777 | 3 | 2 |
C[C@@H]1OCC[C@]1(C(=O)O)[C@H](O)[C@@H]1CCC2(CC2)C1 | 2,062,809,627 | DDRIDRICDCXXPK-ICUOPCATSA-N | 254.326 | 1.807 | 0 | 10 | CDAE | null | C[C@@H]1OCC[C@]1(C(=O)O)[C@H](O)[C@@H]1CCC2(CC2)C1 | true | CC(C)C1(C(C)C2CCC3(CC3)C2)CCCC1C | C1CC(CC2CCC3(CC3)C2)CO1 | 254.326 | 65.1146 | 1.8074 | 3 | 2 |
CO[C@H]1C[C@H]2C[C@H]1C[C@@]2(SCC1CC(N)C1)C(=O)O | 2,352,166,340 | ODSRILTVXGVGNA-HMQINVPFSA-N | 285.409 | 1.725 | 0 | 10 | CDAE | null | CO[C@H]1C[C@H]2C[C@H]1C[C@@]2(SCC1CC(N)C1)C(=O)O | true | CCC1CC2CC1CC2(CCC1CC(C)C1)C(C)C | C1CC(CSC2CC3CCC2C3)C1 | 285.409 | 75.1522 | 1.7252 | 4 | 2 |
CC1(C)C[C@@H]1NC(=O)NC1(C(=O)O)CC(C(F)(F)F)C1 | 2,153,225,773 | IUYQCRKUTNNLHG-KKOGVWMFSA-N | 294.273 | 1.88 | 0 | 10 | CDAE | null | CC1(C)C[C@@H]1NC(=O)NC1(C(=O)O)CC(C(F)(F)F)C1 | true | CC(CC1CC1(C)C)CC1(C(C)C)CC(C(C)(C)C)C1 | O=C(NC1CCC1)NC1CC1 | 294.273 | 62.9992 | 1.8798 | 2 | 3 |
CCO[C@@H]1CCCCC[C@@H]1N[C@@H](C)C1CS(=O)(=O)C1 | 2,097,894,520 | XRNYYDXJAIYPOM-FPMFFAJLSA-N | 289.441 | 1.747 | 0 | 10 | CDAE | null | CCO[C@@H]1CCCCC[C@@H]1N[C@@H](C)C1CS(=O)(=O)C1 | true | CCCC1CCCCCC1CC(C)C1CC(C)(C)C1 | O=S1(=O)CC(CNC2CCCCCC2)C1 | 289.441 | 77.0285 | 1.7469 | 4 | 1 |
CC(C)(C)NCc1cn(C[C@H]2OCC[C@H]2F)nn1 | 2,058,663,910 | MTTFBIZDCDVXAE-GHMZBOCLSA-N | 256.325 | 1.293 | 0 | 10 | CDAE | null | CC(C)(C)NCc1cn(C[C@H]2OCC[C@H]2F)nn1 | true | CC1CCCC1CC1CCC(CCC(C)(C)C)C1 | c1cn(CC2CCCO2)nn1 | 256.325 | 65.8677 | 1.2932 | 5 | 1 |
Cc1nn(C)c(C)c1C(=O)N(C)c1cc(CN)ccn1 | 711,628,833 | DYYVJPAEXMPGIQ-UHFFFAOYSA-N | 273.34 | 1.167 | 0 | 10 | CDAE | null | Cc1nn(C)c(C)c1C(=O)N(C)c1cc(CN)ccn1 | true | CCC1CCCC(C(C)C(C)C2C(C)CC(C)C2C)C1 | O=C(Nc1ccccn1)c1cn[nH]c1 | 273.34 | 77.5439 | 1.16724 | 5 | 1 |
N[C@@H]1C[C@@H]2[C@H](C(=O)N3CC[C@]4(O)CCCC[C@H]4C3)[C@@H]2C1 | 2,169,210,988 | QNSLQYUOGBQXFE-GNVXKGRQSA-N | 278.396 | 1.123 | 0 | 10 | CDAE | null | N[C@H]1C[C@@H]2[C@H](C1)[C@@H]2C(=O)N1CC[C@]2(O)CCCC[C@H]2C1 | false | CC1CC2C(C1)C2C(C)C1CCC2(C)CCCCC2C1 | O=C(C1C2CCCC21)N1CCC2CCCCC2C1 | 278.396 | 75.7842 | 1.1233 | 3 | 2 |
CCN[C@H]1C[C@@H](C)N(C(=O)c2ccc(O)c(C)c2)C1 | 2,088,869,181 | WPGCXIKUWOZAEN-YPMHNXCESA-N | 262.353 | 1.913 | 0 | 10 | CDAE | null | CCN[C@H]1C[C@@H](C)N(C(=O)c2ccc(O)c(C)c2)C1 | true | CCCC1CC(C)C(C(C)C2CCC(C)C(C)C2)C1 | O=C(c1ccccc1)N1CCCC1 | 262.353 | 75.424 | 1.91312 | 3 | 2 |
COc1nccc([C@H](OCCN)C2CC(F)(F)C2)n1 | 2,276,125,992 | JCQDPJAGCNWIOG-SNVBAGLBSA-N | 273.283 | 1.547 | 0 | 10 | CDAE | null | COc1nccc([C@H](OCCN)C2CC(F)(F)C2)n1 | true | CCCCC(C1CCCC(CC)C1)C1CC(C)(C)C1 | c1cc(CC2CCC2)ncn1 | 273.283 | 64.0024 | 1.5469 | 5 | 1 |
O=C(O)c1nc(NCC2(F)CC2)ncc1Br | 1,995,001,226 | FMQRQKSIQNGLMZ-UHFFFAOYSA-N | 290.092 | 1.851 | 0 | 10 | CDAE | null | O=C(O)c1nc(NCC2(F)CC2)ncc1Br | true | CC(C)C1CC(CCC2(C)CC2)CCC1C | c1cnc(NCC2CC2)nc1 | 290.092 | 58.254 | 1.8513 | 4 | 2 |
C[C@H]1OC2(C)CC1(NC(=O)CC1CC(CN)C1)C2 | 1,973,795,613 | QSZUVODKQLSYMG-BGVXAPIFSA-N | 252.358 | 1.188 | 0 | 10 | CDAE | null | C[C@H]1OC2(C)CC1(NC(=O)CC1CC(CN)C1)C2 | true | CCC1CC(CC(C)CC23CC(C)(CC2C)C3)C1 | O=C(CC1CCC1)NC12COC(C1)C2 | 252.358 | 68.9451 | 1.1876 | 3 | 2 |
O=C(O)c1cc(F)cnc1N1CCC[C@H]1C1(O)CC1 | 2,130,524,384 | GNOSNSVPLNNWKK-JTQLQIEISA-N | 266.272 | 1.413 | 0 | 10 | CDAE | null | O=C(O)c1cc(F)cnc1N1CCC[C@H]1C1(O)CC1 | true | CC1CCC(C2CCCC2C2(C)CC2)C(C(C)C)C1 | c1ccc(N2CCCC2C2CC2)nc1 | 266.272 | 65.7061 | 1.4126 | 4 | 2 |
CO[C@H](C(=O)N(C)CC(F)(F)CN)c1ccccc1 | 2,094,611,239 | JRVNJBYWUMQBFX-NSHDSACASA-N | 272.295 | 1.427 | 0 | 10 | CDAE | null | CO[C@H](C(=O)N(C)CC(F)(F)CN)c1ccccc1 | true | CCC(C1CCCCC1)C(C)C(C)CC(C)(C)CC | c1ccccc1 | 272.295 | 67.8304 | 1.4265 | 3 | 1 |
CC1(C)CCCC[C@@]1(CN)OC[C@@H]1CNC(=O)C1 | 2,081,754,690 | XRMUSWKWDUZHTE-FZMZJTMJSA-N | 254.374 | 1.437 | 0 | 10 | CDAE | null | CC1(C)CCCC[C@@]1(CN)OC[C@@H]1CNC(=O)C1 | true | CCC1(CCC2CCC(C)C2)CCCCC1(C)C | O=C1CC(COC2CCCCC2)CN1 | 254.374 | 71.1031 | 1.4368 | 3 | 2 |
CC1(C)OC[C@H]2C[C@]21NC(=O)Cc1ccc(C(N)=O)cc1 | 529,797,773 | VAJAPFBFRUEYKB-WBMJQRKESA-N | 288.347 | 1.012 | 0 | 10 | CDAE | null | CC1(C)OC[C@H]2C[C@]21NC(=O)Cc1ccc(C(N)=O)cc1 | true | CC(CC1CCC(C(C)C)CC1)CC12CC1CCC2(C)C | O=C(Cc1ccccc1)NC12COCC1C2 | 288.347 | 77.6756 | 1.0117 | 3 | 2 |
CC(C)[C@H]1CCCN(C[C@@](N)(C(N)=O)C2(C)CC2)C1 | 1,879,616,814 | HZNFEIVLCFQCCE-SWLSCSKDSA-N | 267.417 | 1.337 | 0 | 10 | CDAE | null | CC(C)[C@H]1CCCN(C[C@@](N)(C(N)=O)C2(C)CC2)C1 | true | CC(C)C1CCCC(CC(C)(C(C)C)C2(C)CC2)C1 | C1CCN(CCC2CC2)CC1 | 267.417 | 77.4558 | 1.3373 | 3 | 2 |
CO[C@@H]1C[C@@H]2C[C@](CN)(N(C)[C@@H](C)CSC)C[C@H]21 | 2,070,208,347 | CGXJNKUSEXPRFL-MRTXSQPYSA-N | 272.458 | 1.812 | 0 | 10 | CDAE | null | CO[C@@H]1C[C@@H]2C[C@](CN)(N(C)[C@@H](C)CSC)C[C@H]21 | true | CCCC(C)C(C)C1(CC)CC2CC(CC)C2C1 | C1CC2CCC2C1 | 272.458 | 79.0204 | 1.8121 | 4 | 1 |
CN[C@H](c1nc(C)n(C)n1)[C@@H](O)c1cccc(F)c1F | 2,148,314,133 | OQQQKYUFVXZRJH-RYUDHWBXSA-N | 282.294 | 1.396 | 0 | 10 | CDAE | null | CN[C@H](c1nc(C)n(C)n1)[C@@H](O)c1cccc(F)c1F | true | CCC(C1CC(C)C(C)C1)C(C)C1CCCC(C)C1C | c1ccc(CCc2nc[nH]n2)cc1 | 282.294 | 68.8585 | 1.39582 | 5 | 2 |
CC1(C)[C@@H](O)C[C@H]1CNC(=O)[C@@]12CCC[C@@H](CC1)N2 | 1,973,633,593 | WFAWHABDYBIJIV-JUFZMCDQSA-N | 266.385 | 1.184 | 0 | 10 | CDAE | null | CC1(C)[C@H](CNC(=O)[C@@]23CCC[C@@H](CC2)N3)C[C@@H]1O | false | CC(CCC1CC(C)C1(C)C)C12CCCC(CC1)C2 | O=C(NCC1CCC1)C12CCCC(CC1)N2 | 266.385 | 73.6442 | 1.1843 | 3 | 3 |
O=C(NCC[C@H]1CCCO1)N[C@@H]1C[C@@H]2CC[C@H]1O2 | 1,248,701,803 | RIBPSAWVXVWELV-WRWGMCAJSA-N | 254.33 | 1.175 | 0 | 10 | CDAE | null | O=C(NCC[C@H]1CCCO1)N[C@@H]1C[C@@H]2CC[C@H]1O2 | true | CC(CCCC1CCCC1)CC1CC2CCC1C2 | O=C(NCCC1CCCO1)NC1CC2CCC1O2 | 254.33 | 66.4254 | 1.1746 | 3 | 2 |
C[C@@H]1N=C(N[C@@H](CN(C)C)C(F)(F)F)S[C@@H]1C | 2,008,472,823 | IRUJNDDONNVDBO-RNJXMRFFSA-N | 269.336 | 1.948 | 0 | 10 | CDAE | null | C[C@@H]1N=C(N[C@@H](CN(C)C)C(F)(F)F)S[C@@H]1C | true | CC(C)CC(CC1CC(C)C(C)C1)C(C)(C)C | C1=NCCS1 | 269.336 | 65.4827 | 1.9483 | 4 | 1 |
CNc1ncc(Cl)cc1C(=O)NC[C@H]1[C@@H]2CCOC[C@@H]21 | 2,355,948,817 | QQMZRXLDLJAGPL-DLOVCJGASA-N | 295.77 | 1.789 | 0 | 10 | CDAE | null | CNc1ncc(Cl)cc1C(=O)NC[C@H]1[C@@H]2CCOC[C@@H]21 | true | CCC1CCC(C)CC1C(C)CCC1C2CCCCC21 | O=C(NCC1C2CCOCC21)c1cccnc1 | 295.77 | 77.0329 | 1.789 | 4 | 2 |
Cc1nc(CN(C)Cc2nc(-c3ccoc3)no2)no1 | 181,708,746 | SJUYBCJEUURJOW-UHFFFAOYSA-N | 275.268 | 1.653 | 0 | 10 | CDAE | null | Cc1nc(CN(C)Cc2nc(-c3ccoc3)no2)no1 | true | CC1CCC(CC(C)CC2CCC(C3CCCC3)C2)C1 | c1cc(-c2noc(CNCc3ncon3)n2)co1 | 275.268 | 66.206 | 1.65302 | 8 | 0 |
C[C@@H](CCO)CNC1(C(=O)O)CCC(F)(F)CC1 | 2,323,338,551 | WRMJRLOMXZJZNB-VIFPVBQESA-N | 265.3 | 1.627 | 0 | 10 | CDAE | null | C[C@@H](CCO)CNC1(C(=O)O)CCC(F)(F)CC1 | true | CCCC(C)CCC1(C(C)C)CCC(C)(C)CC1 | C1CCCCC1 | 265.3 | 62.6513 | 1.6272 | 3 | 3 |
CC1(C)COCC[C@H]1[C@@H](O)c1cc2n(n1)CCOC2 | 2,142,380,269 | LYILIQDBOCEJCM-WCQYABFASA-N | 266.341 | 1.509 | 0 | 10 | CDAE | null | CC1(C)COCC[C@H]1[C@@H](O)c1cc2n(n1)CCOC2 | true | CC(C1CC2CCCCC2C1)C1CCCCC1(C)C | c1c(CC2CCOCC2)nn2c1COCC2 | 266.341 | 69.5498 | 1.5094 | 5 | 1 |
CCN(C(=O)c1ccc(C(=O)OC)nc1)[C@H]1CCOC1 | 428,564,516 | FYJQRGKNACDKRE-NSHDSACASA-N | 278.308 | 1.119 | 0 | 10 | CDAE | null | CCN(C(=O)c1ccc(C(=O)OC)nc1)[C@H]1CCOC1 | true | CCC(C)C1CCC(C(C)C(CC)C2CCCC2)CC1 | O=C(NC1CCOC1)c1cccnc1 | 278.308 | 71.511 | 1.1192 | 5 | 0 |
Cn1ncc2nc(Cl)nc(OC(C)(C)CCN)c21 | 2,327,816,229 | GKCGZEDCLXECDC-UHFFFAOYSA-N | 269.736 | 1.523 | 0 | 10 | CDAE | null | Cn1ncc2nc(Cl)nc(OC(C)(C)CCN)c21 | true | CCCC(C)(C)CC1CC(C)CC2CCC(C)C21 | c1ncc2[nH]ncc2n1 | 269.736 | 69.6924 | 1.5229 | 6 | 1 |
C/C=C(/C)C(=O)NC[C@H](CC)NC(=O)CC[C@H]1CCCO1 | 1,356,876,020 | CCTIWRQKESVXPN-IZWIXQHKSA-N | 296.411 | 1.923 | 0 | 10 | CDAE | null | C/C=C(/C)C(=O)NC[C@H](CC)NC(=O)CC[C@H]1CCCO1 | true | CCC(CCC(C)C(C)CC)CC(C)CCC1CCCC1 | C1CCOC1 | 296.411 | 82.8704 | 1.9228 | 3 | 2 |
CCOC(=O)[C@@]1(NC)CCC[C@H](n2cc(OC)cn2)C1 | 312,418,155 | YDFFOGLUCYTLCY-SMDDNHRTSA-N | 281.356 | 1.528 | 0 | 10 | CDAE | null | CCOC(=O)[C@@]1(NC)CCC[C@H](n2cc(OC)cn2)C1 | true | CCCC(C)C1(CC)CCCC(C2CCC(CC)C2)C1 | c1cnn(C2CCCCC2)c1 | 281.356 | 74.7077 | 1.5281 | 6 | 1 |
C[C@]1(c2nc([C@@H]3C[C@H]4CC[C@H]3O4)no2)C[C@H](N)CCO1 | 2,148,836,896 | QBFHGBQJRINLTQ-GOBQNSBTSA-N | 279.34 | 1.457 | 0 | 10 | CDAE | null | C[C@]1(c2nc([C@@H]3C[C@H]4CC[C@H]3O4)no2)C[C@H](N)CCO1 | true | CC1CCCC(C)(C2CCC(C3CC4CCC3C4)C2)C1 | C1CCC(c2nc(C3CC4CCC3O4)no2)OC1 | 279.34 | 70.0644 | 1.4574 | 6 | 1 |
C1CCC(N2CC[C@H](N[C@H]3C[C@H]4CO[C@H]3C4)C2)C1 | 2,258,372,726 | BKJZVJWCZYQYTR-DHMWGJHJSA-N | 250.386 | 1.77 | 0 | 10 | CDAE | null | C1CCC(N2CC[C@H](N[C@H]3C[C@H]4CO[C@H]3C4)C2)C1 | true | C1CCC(C2CCC(CC3CC4CCC3C4)C2)C1 | C1CCC(N2CCC(NC3CC4COC3C4)C2)C1 | 250.386 | 71.6217 | 1.7703 | 3 | 1 |
CCN[C@@H](CN(C)Cc1nc(C)no1)c1cscn1 | 2,104,086,627 | RWNCMGGWPRTPOC-JTQLQIEISA-N | 281.385 | 1.617 | 0 | 10 | CDAE | null | CCN[C@@H](CN(C)Cc1nc(C)no1)c1cscn1 | true | CCCC(CC(C)CC1CCC(C)C1)C1CCCC1 | c1noc(CNCCc2cscn2)n1 | 281.385 | 73.9007 | 1.61712 | 7 | 1 |
Cc1cc2c(s1)CCN(Cc1c(N)cnn1C)C2 | 2,085,502,971 | VQPOXGKKDDJXLQ-UHFFFAOYSA-N | 262.382 | 1.931 | 0 | 10 | CDAE | null | Cc1cc2c(s1)CCN(Cc1c(N)cnn1C)C2 | true | CC1CC2CCC(CC3C(C)CCC3C)CC2C1 | c1cc(CN2CCc3sccc3C2)[nH]n1 | 262.382 | 74.4944 | 1.93052 | 5 | 1 |
COc1cc(C)c([C@H](O)[C@@]23CCCNC[C@H]2C3)cn1 | 2,095,578,388 | YMJJXQLMVVUQKY-BYCMXARLSA-N | 262.353 | 1.822 | 0 | 10 | CDAE | null | COc1cc(C)c([C@H](O)[C@@]23CCCNC[C@H]2C3)cn1 | true | CCC1CCC(C(C)C23CCCCCC2C3)C(C)C1 | c1cncc(CC23CCCNCC2C3)c1 | 262.353 | 73.1295 | 1.82172 | 4 | 2 |
CC(C)[C@](C)(C(N)=O)n1c(N)nc2c(F)cccc21 | 311,664,785 | KODWSPHMFLSKIE-CYBMUJFWSA-N | 264.304 | 1.614 | 0 | 10 | CDAE | null | CC(C)[C@](C)(C(N)=O)n1c(N)nc2c(F)cccc21 | true | CC1CCCC2C1CC(C)C2C(C)(C(C)C)C(C)C | c1ccc2[nH]cnc2c1 | 264.304 | 71.7838 | 1.6141 | 4 | 2 |
CN1CC[C@@H]2[C@@H]1CCCN2C(=O)[C@H]1CNCC12CCC2 | 2,183,806,208 | MGIDCUPINHGROT-HZSPNIEDSA-N | 277.412 | 1.071 | 0 | 10 | CDAE | null | CN1CC[C@@H]2[C@@H]1CCCN2C(=O)[C@H]1CNCC12CCC2 | true | CC1CCC2C1CCCC2C(C)C1CCCC12CCC2 | O=C(C1CNCC12CCC2)N1CCCC2NCCC21 | 277.412 | 78.4137 | 1.0712 | 3 | 1 |
N[C@@H](C1(C(F)F)CC1)[C@]1(O)CCO[C@H](C(F)(F)F)C1 | 2,339,835,314 | QEWKOUHNUNKVNF-BYULHYEWSA-N | 289.244 | 1.831 | 0 | 10 | CDAE | null | N[C@@H](C1(C(F)F)CC1)[C@]1(O)CCO[C@H](C(F)(F)F)C1 | true | CC(C)C1(C(C)C2(C)CCCC(C(C)(C)C)C2)CC1 | C1CC(CC2CC2)CCO1 | 289.244 | 55.6252 | 1.8314 | 3 | 2 |
COCCN(CCOC)Cc1ccc(F)c(CN)c1 | 234,637,809 | ZPLGKSKGDZGHFF-UHFFFAOYSA-N | 270.348 | 1.379 | 0 | 10 | CDAE | null | COCCN(CCOC)Cc1ccc(F)c(CN)c1 | true | CCCCC(CCCC)CC1CCC(C)C(CC)C1 | c1ccccc1 | 270.348 | 73.3204 | 1.3792 | 4 | 1 |
O=C(O)c1ccoc1C(=O)N[C@@H]1CCCCC[C@@H]1O | 306,016,954 | LGPMVYFNGDFBDP-ZJUUUORDSA-N | 267.281 | 1.401 | 0 | 10 | CDAE | null | O=C(O)c1ccoc1C(=O)N[C@@H]1CCCCC[C@@H]1O | true | CC(C)C1CCCC1C(C)CC1CCCCCC1C | O=C(NC1CCCCCC1)c1ccco1 | 267.281 | 66.0133 | 1.4012 | 4 | 3 |
O=S(=O)(C[C@@H]1CCCCN1)N[C@H]1CC[C@@H](CF)CC1 | 2,118,425,776 | WGNLTICEQDLXQK-XQQFMLRXSA-N | 292.42 | 1.576 | 0 | 10 | CDAE | null | O=S(=O)(C[C@@H]1CCCCN1)N[C@H]1CC[C@@H](CF)CC1 | true | CCC1CCC(CC(C)(C)CC2CCCCC2)CC1 | O=S(=O)(CC1CCCCN1)NC1CCCCC1 | 292.42 | 74.2852 | 1.5762 | 3 | 2 |
CCN1CC[C@H]1C(=O)Nc1ccc2c(c1)NC(=O)[C@@H](C)O2 | 1,433,593,478 | BMAWNCHGYJSVBK-SKDRFNHKSA-N | 289.335 | 1.439 | 0 | 10 | CDAE | null | CCN1CC[C@H]1C(=O)Nc1ccc2c(c1)NC(=O)[C@@H](C)O2 | true | CCC1CCC1C(C)CC1CCC2CC(C)C(C)CC2C1 | O=C1COc2ccc(NC(=O)C3CCN3)cc2N1 | 289.335 | 79.4434 | 1.4387 | 4 | 2 |
COCCCS(=O)(=O)C[C@@H](N)c1sc(C)nc1C | 2,257,455,967 | YLEUKPWRTVEAAB-SNVBAGLBSA-N | 292.426 | 1.211 | 0 | 10 | CDAE | null | COCCCS(=O)(=O)C[C@@H](N)c1sc(C)nc1C | true | CCCCCC(C)(C)CC(C)C1CC(C)CC1C | c1cscn1 | 292.426 | 73.6632 | 1.21104 | 6 | 1 |
CC[C@](CN)(NC[C@@H]1CC[C@@H]1C(F)(F)F)C(=O)O | 2,326,190,677 | YQXSNWLSVSJCNJ-OYNCUSHFSA-N | 268.279 | 1.357 | 0 | 10 | CDAE | null | CC[C@](CN)(NC[C@@H]1CC[C@@H]1C(F)(F)F)C(=O)O | true | CCC(CC)(CCC1CCC1C(C)(C)C)C(C)C | C1CCC1 | 268.279 | 59.9839 | 1.3566 | 3 | 3 |
O=C(O)C1(OCCCN2CCCC2)CC2(CSC2)C1 | 2,353,506,221 | IMAHHEMGONLQME-UHFFFAOYSA-N | 285.409 | 1.839 | 0 | 10 | CDAE | null | O=C(O)C1(OCCCN2CCCC2)CC2(CSC2)C1 | true | CC(C)C1(CCCCC2CCCC2)CC2(CCC2)C1 | C1CCN(CCCOC2CC3(CSC3)C2)C1 | 285.409 | 75.6018 | 1.8393 | 4 | 1 |
C[C@H](O)C[C@H](C)CNC(=O)[C@H]1C[C@H]2CNC[C@H](C2)C1 | 2,271,034,628 | USJWDBYFHDAPMF-YHQUGGNUSA-N | 268.401 | 1.145 | 0 | 10 | CDAE | null | C[C@H](CNC(=O)[C@@H]1C[C@@H]2CNC[C@@H](C2)C1)C[C@H](C)O | false | CC(C)CC(C)CCC(C)C1CC2CCCC(C2)C1 | C1CC2CNCC(C1)C2 | 268.401 | 75.6622 | 1.1453 | 3 | 3 |
CCNCC[C@@H]1CCCN(C(=O)[C@H](C)Cc2cnc[nH]2)C1 | 1,732,281,363 | BVWYAAVSTWNGRD-KGLIPLIRSA-N | 292.427 | 1.827 | 0 | 10 | CDAE | null | CCNCC[C@@H]1CCCN(C(=O)[C@H](C)Cc2cnc[nH]2)C1 | true | CCCCCC1CCCC(C(C)C(C)CC2CCCC2)C1 | O=C(CCc1cnc[nH]1)N1CCCCC1 | 292.427 | 83.9204 | 1.8265 | 3 | 2 |
COc1ccc(C=O)c(N2CC[C@](C)(CO)C2)n1 | 2,223,427,625 | QBPAYAVXANREDT-ZDUSSCGKSA-N | 250.298 | 1.111 | 0 | 10 | CDAE | null | COc1ccc(C=O)c(N2CC[C@](C)(CO)C2)n1 | true | CCC1CCC(CC)C(C2CCC(C)(CC)C2)C1 | c1ccc(N2CCCC2)nc1 | 250.298 | 68.1993 | 1.1114 | 5 | 1 |
Cc1ncncc1C(=O)NC[C@H](C)NCCCCCF | 1,317,228,253 | WXADMHPELCJCOO-NSHDSACASA-N | 282.363 | 1.633 | 0 | 10 | CDAE | null | Cc1ncncc1C(=O)NC[C@H](C)NCCCCCF | true | CCCCCCCC(C)CCC(C)C1CCCCC1C | c1cncnc1 | 282.363 | 76.3929 | 1.63272 | 4 | 2 |
Cc1cc(C(=O)N[C@@H]2C[C@H]3C[C@H]2C[C@@H]3N)cs1 | 1,974,368,125 | BXNPLGFXGNOTMN-LLHIFLOGSA-N | 250.367 | 1.912 | 0 | 10 | CDAE | null | Cc1cc(C(=O)N[C@@H]2C[C@H]3C[C@H]2C[C@@H]3N)cs1 | true | CC1CCC(C(C)CC2CC3CC2CC3C)C1 | O=C(NC1CC2CCC1C2)c1ccsc1 | 250.367 | 69.1166 | 1.91212 | 3 | 2 |
O=C1[C@@H]2CCCN2C(=O)CCN1C1C[C@H]2CC[C@@H]2C1 | 2,089,443,102 | HRKXVLMPIUOEBC-WZRBSPASSA-N | 262.353 | 1.398 | 0 | 10 | CDAE | null | O=C1[C@@H]2CCCN2C(=O)CCN1C1C[C@H]2CC[C@@H]2C1 | true | CC1CCC(C2CC3CCC3C2)C(C)C2CCCC12 | O=C1C2CCCN2C(=O)CCN1C1CC2CCC2C1 | 262.353 | 70.301 | 1.3983 | 2 | 0 |
CC[C@@H](C)C[C@H](NC(=O)N1CCCN(C)CC1)C(=O)O | 400,480,098 | CIMMYSZRSBANOD-NEPJUHHUSA-N | 285.388 | 1.223 | 0 | 10 | CDAE | null | CC[C@@H](C)C[C@H](NC(=O)N1CCCN(C)CC1)C(=O)O | true | CCC(C)CC(CC(C)C1CCCC(C)CC1)C(C)C | C1CNCCNC1 | 285.388 | 77.7145 | 1.2229 | 3 | 2 |
CN(C1[C@H]2CCC[C@H]1CC2)[C@@]1(C(=O)O)CCC[C@H]1N | 2,347,311,935 | HLLCBAALHQCJMH-OHTBPHCPSA-N | 266.385 | 1.832 | 0 | 10 | CDAE | null | CN(C1[C@H]2CCC[C@H]1CC2)[C@@]1(C(=O)O)CCC[C@H]1N | true | CC(C)C1(C(C)C2C3CCCC2CC3)CCCC1C | C1CCC(NC2C3CCCC2CC3)C1 | 266.385 | 73.8092 | 1.8315 | 3 | 2 |
CO[C@H]1C[C@@H](CNC(=O)Cn2cc3ccccc3n2)C1 | 629,820,708 | AQYLFOHKRMTDBM-BJHJDKERSA-N | 273.336 | 1.578 | 0 | 10 | CDAE | null | CO[C@H]1C[C@@H](CNC(=O)Cn2cc3ccccc3n2)C1 | true | CCC1CC(CCC(C)CC2CC3CCCCC3C2)C1 | O=C(Cn1cc2ccccc2n1)NCC1CCC1 | 273.336 | 76.2637 | 1.5775 | 4 | 1 |
FC(F)(F)c1csc(CCNC2=NCCCN2)n1 | 262,436,287 | TVVKQYRJLJFCSY-UHFFFAOYSA-N | 278.303 | 1.643 | 0 | 10 | CDAE | null | FC(F)(F)c1csc(CCNC2=NCCCN2)n1 | true | CC(C)(C)C1CCC(CCCC2CCCCC2)C1 | c1csc(CCNC2=NCCCN2)n1 | 278.303 | 63.7444 | 1.6433 | 5 | 2 |
COc1cnc([C@@]2(N)CN(C(=O)OC(C)(C)C)[C@@H]2C)nc1 | 1,885,909,118 | VFMNFZLLTIRXEY-YMTOWFKASA-N | 294.355 | 1.278 | 0 | 10 | CDAE | null | COc1cnc([C@@]2(N)CN(C(=O)OC(C)(C)C)[C@@H]2C)nc1 | true | CCC1CCC(C2(C)CC(C(C)CC(C)(C)C)C2C)CC1 | c1cnc(C2CNC2)nc1 | 294.355 | 76.8514 | 1.2784 | 6 | 1 |
CN1C[C@H]2C[C@H]1CN(C[C@H]1[C@@H](N)C[C@@H]3CCC[C@@H]31)C2 | 2,329,641,413 | BJBTXZDDEGYPMH-GWNLFYIMSA-N | 263.429 | 1.386 | 0 | 10 | CDAE | null | CN1C[C@H]2C[C@H]1CN(C[C@@H]1[C@H]3CCC[C@H]3C[C@@H]1N)C2 | false | CC1CC2CC(CC3C(C)CC4CCCC43)CC1C2 | C1CC2CCC(CN3CC4CNC(C4)C3)C2C1 | 263.429 | 77.8784 | 1.3858 | 3 | 1 |
CC(C)c1nc(N2C[C@@H]3C[C@H](C2)[C@@]3(C)O)ns1 | 2,249,596,379 | FBJPMSDSVRLDHJ-BZBKMWRSSA-N | 253.371 | 1.869 | 0 | 10 | CDAE | null | CC(C)c1nc(N2C[C@H]3C[C@@H](C2)[C@]3(C)O)ns1 | false | CC(C)C1CCC(C2CC3CC(C2)C3(C)C)C1 | c1nc(N2CC3CC(C3)C2)ns1 | 253.371 | 68.4318 | 1.8686 | 5 | 1 |
C[C@@H](C[C@@H]1COCCN1)OCCC1CCN(C)CC1 | 2,128,915,255 | MDEPVSOSPLHPCX-DZGCQCFKSA-N | 270.417 | 1.502 | 0 | 10 | CDAE | null | C[C@@H](C[C@@H]1COCCN1)OCCC1CCN(C)CC1 | true | CC1CCC(CCCC(C)CC2CCCCC2)CC1 | C1CC(CCOCCC2COCCN2)CCN1 | 270.417 | 77.4787 | 1.5019 | 4 | 1 |
N=C(NO)c1ccnc(-n2ccnc2Br)c1 | 2,211,314,059 | IOIXKQFTIFDUDZ-UHFFFAOYSA-N | 282.101 | 1.334 | 0 | 10 | CDAE | null | N=C(NO)c1ccnc(-n2ccnc2Br)c1 | true | CCC(C)C1CCCC(C2CCCC2C)C1 | c1ccc(-n2ccnc2)nc1 | 282.101 | 60.8099 | 1.33397 | 5 | 3 |
CC(C)[C@@H]1CCN(C(=O)[C@@H]2NCCOC2(C)C)C1 | 2,253,901,857 | RROXYSVXUKQFAE-NEPJUHHUSA-N | 254.374 | 1.258 | 0 | 10 | CDAE | null | CC(C)[C@@H]1CCN(C(=O)[C@@H]2NCCOC2(C)C)C1 | true | CC(C)C1CCC(C(C)C2CCCCC2(C)C)C1 | O=C(C1COCCN1)N1CCCC1 | 254.374 | 71.3467 | 1.2579 | 3 | 1 |
CN1CCCc2cc(NC(=O)[C@@H](N)C(C)(F)F)ccc21 | 2,184,789,165 | PLYISPFXKARXDN-GFCCVEGCSA-N | 283.322 | 1.99 | 0 | 10 | CDAE | null | CN1CCCc2cc(NC(=O)[C@@H](N)C(C)(F)F)ccc21 | true | CC1CCCC2CC(CC(C)C(C)C(C)(C)C)CCC12 | c1ccc2c(c1)CCCN2 | 283.322 | 75.2591 | 1.99 | 3 | 2 |
COC(=O)[C@@H](C)NC(=O)N[C@H](CO)CC1CCCCC1 | 2,157,000,412 | NIENPDTZCFTNEY-PWSUYJOCSA-N | 286.372 | 1.178 | 0 | 10 | CDAE | null | COC(=O)[C@@H](C)NC(=O)N[C@H](CO)CC1CCCCC1 | true | CCC(CC(C)CC(C)C(C)CC)CC1CCCCC1 | C1CCCCC1 | 286.372 | 75.2112 | 1.1784 | 4 | 3 |
COCc1nocc1-c1nc(Cn2cccn2)no1 | 1,118,136,595 | XMTGRNAWAJUFHV-UHFFFAOYSA-N | 261.241 | 1.116 | 0 | 10 | CDAE | null | COCc1nocc1-c1nc(Cn2cccn2)no1 | true | CCCC1CCCC1C1CCC(CC2CCCC2)C1 | c1cnn(Cc2noc(-c3cnoc3)n2)c1 | 261.241 | 61.837 | 1.1158 | 8 | 0 |
C[C@@H](CN1CCCC1=O)N[C@@H]1C[C@H]2CCCN(C2)C1 | 717,224,408 | MTCQDDRIWPGXAO-BFHYXJOUSA-N | 265.401 | 1.071 | 0 | 10 | CDAE | null | C[C@@H](CN1CCCC1=O)N[C@@H]1C[C@H]2CCCN(C2)C1 | true | CC(CC1CC2CCCC(C2)C1)CC1CCCC1C | O=C1CCCN1CCNC1CC2CCCN(C2)C1 | 265.401 | 75.9807 | 1.0712 | 3 | 1 |
CN[C@H](CN(C)[C@H]1COC[C@@H]1C(C)C)c1cn(C)cn1 | 709,949,934 | QQKDLCHBIBIOSY-NFAWXSAZSA-N | 280.416 | 1.283 | 0 | 10 | CDAE | null | CN[C@H](CN(C)[C@H]1COC[C@@H]1C(C)C)c1cn(C)cn1 | true | CCC(CC(C)C1CCCC1C(C)C)C1CCC(C)C1 | c1nc(CCNC2CCOC2)c[nH]1 | 280.416 | 80.5737 | 1.2834 | 5 | 1 |
CC(C)c1nc(Cl)cc(N2[C@H](CO)C[C@H]3OCC[C@@H]32)n1 | 2,146,699,340 | PAURFNJRKIFPIM-GARJFASQSA-N | 297.786 | 1.982 | 0 | 10 | CDAE | null | CC(C)c1nc(Cl)cc(N2[C@H](CO)C[C@H]3OCC[C@@H]32)n1 | true | CCC1CC2CCCC2C1C1CC(C)CC(C(C)C)C1 | c1cc(N2CCC3OCCC32)ncn1 | 297.786 | 77.2458 | 1.9819 | 5 | 1 |
CC[C@]12C[C@@H]1CN(C(=O)[C@@](N)(CC)C(F)(F)F)C2 | 2,048,602,074 | HBLBUYPDFHHQKA-IEBDPFPHSA-N | 264.291 | 1.915 | 0 | 10 | CDAE | null | CC[C@]12C[C@@H]1CN(C(=O)[C@@](N)(CC)C(F)(F)F)C2 | true | CCC12CC(C(C)C(C)(CC)C(C)(C)C)CC1C2 | C1NCC2CC12 | 264.291 | 60.6754 | 1.9147 | 2 | 1 |
CN[C@H](c1nncs1)[C@@](C)(O)c1cc(F)ccc1F | 1,920,808,731 | DCGYGGQKGGJGAH-PWSUYJOCSA-N | 285.319 | 1.985 | 0 | 10 | CDAE | null | CN[C@H](c1nncs1)[C@@](C)(O)c1cc(F)ccc1F | true | CCC(C1CCCC1)C(C)(C)C1CC(C)CCC1C | c1ccc(CCc2nncs2)cc1 | 285.319 | 67.6385 | 1.9845 | 5 | 2 |
CCc1nnc(C(=O)[C@@H](N)C[C@@H]2CCCO2)s1 | 1,926,733,948 | AWXUBWQKIYCQDT-YUMQZZPRSA-N | 255.343 | 1.18 | 0 | 10 | CDAE | null | CCc1nnc(C(=O)[C@@H](N)C[C@@H]2CCCO2)s1 | true | CCC1CCC(C(C)C(C)CC2CCCC2)C1 | O=C(CCC1CCCO1)c1nncs1 | 255.343 | 65.1839 | 1.1796 | 6 | 1 |
CCOc1cccc(N2C[C@H](O)[C@@H](F)C2)c1CNC | 2,341,737,009 | DPNWTKFWDFELQJ-AAEUAGOBSA-N | 268.332 | 1.324 | 0 | 10 | CDAE | null | CCOc1cccc(N2C[C@H](O)[C@@H](F)C2)c1CNC | true | CCCC1CCCC(C2CC(C)C(C)C2)C1CCC | c1ccc(N2CCCC2)cc1 | 268.332 | 73.4905 | 1.3237 | 4 | 2 |
O=C(N1CCC[C@H]2CC[C@H]21)[C@@]12CCOC[C@@H]1CNC2 | 2,328,808,270 | DQEXWCJBPQYBOH-RMRHIDDWSA-N | 264.369 | 1.014 | 0 | 10 | CDAE | null | O=C(N1CCC[C@H]2CC[C@H]21)[C@@]12CCOC[C@@H]1CNC2 | true | CC(C1CCCC2CCC21)C12CCCCC1CCC2 | O=C(N1CCCC2CCC21)C12CCOCC1CNC2 | 264.369 | 71.6877 | 1.0135 | 3 | 1 |
CN(CC1CC2(C1)C(F)(F)C21CC1)[C@@H]1CNC[C@H]1O | 2,127,586,106 | PAUXTSWPJYGQDV-QRVCZOOMSA-N | 272.339 | 1.076 | 0 | 10 | CDAE | null | CN(CC1CC2(C1)C(F)(F)C21CC1)[C@@H]1CNC[C@H]1O | true | CC1CCCC1C(C)CC1CC2(C1)C(C)(C)C21CC1 | C1CC(NCC2CC3(C2)CC32CC2)CN1 | 272.339 | 67.0655 | 1.0764 | 3 | 2 |
CC[C@]1(C)OCCC[C@@H]1NC1CN([C@H]2CCOC2)C1 | 2,113,051,486 | DHTCJEIHKPAYPH-KKUMJFAQSA-N | 268.401 | 1.397 | 0 | 10 | CDAE | null | CC[C@]1(C)OCCC[C@@H]1NC1CN([C@H]2CCOC2)C1 | true | CCC1(C)CCCCC1CC1CC(C2CCCC2)C1 | C1COCC(NC2CN(C3CCOC3)C2)C1 | 268.401 | 75.3907 | 1.3968 | 4 | 1 |
COc1ncc(C(=O)c2cc(C(F)F)n[nH]2)cn1 | 2,049,480,587 | INTJSZAZDZXBFA-UHFFFAOYSA-N | 254.196 | 1.377 | 0 | 10 | CDAE | null | COc1ncc(C(=O)c2cc(C(F)F)n[nH]2)cn1 | true | CCC1CCC(C(C)C2CCC(C(C)C)C2)CC1 | O=C(c1cncnc1)c1ccn[nH]1 | 254.196 | 55.5612 | 1.3769 | 5 | 1 |
CN[C@@H]1CCOCC[C@@H]1c1nc(C(C)(C)COC)no1 | 2,165,412,113 | WWETWRPWBXODNP-WDEREUQCSA-N | 283.372 | 1.476 | 0 | 10 | CDAE | null | CN[C@@H]1CCOCC[C@@H]1c1nc(C(C)(C)COC)no1 | true | CCCC(C)(C)C1CCC(C2CCCCCC2CC)C1 | c1noc(C2CCCOCC2)n1 | 283.372 | 74.8417 | 1.4756 | 6 | 1 |
COC1(CN(C)C(=O)N[C@H](C)CCCC(=O)O)CCC1 | 2,167,882,090 | QGUFZXRAWMOZBT-LLVKDONJSA-N | 286.372 | 1.84 | 0 | 10 | CDAE | null | COC1(CN(C)C(=O)N[C@H](C)CCCC(=O)O)CCC1 | true | CCC1(CC(C)C(C)CC(C)CCCC(C)C)CCC1 | C1CCC1 | 286.372 | 75.7015 | 1.8403 | 3 | 2 |
CNC(=O)CCCN1CCC(=O)C[C@H]1C(F)(F)F | 2,263,126,185 | AHZBJNYTVNESHV-VIFPVBQESA-N | 266.263 | 1.108 | 0 | 10 | CDAE | null | CNC(=O)CCCN1CCC(=O)C[C@H]1C(F)(F)F | true | CCC(C)CCCC1CCC(C)CC1C(C)(C)C | O=C1CCNCC1 | 266.263 | 58.9577 | 1.1084 | 3 | 1 |
CC(=O)C(C)(C)CCC(=O)NCCc1cnoc1 | 640,713,192 | PSGCXXNHBQSHDK-UHFFFAOYSA-N | 252.314 | 1.729 | 0 | 10 | CDAE | null | CC(=O)C(C)(C)CCC(=O)NCCc1cnoc1 | true | CC(CCCC1CCCC1)CCC(C)(C)C(C)C | c1cnoc1 | 252.314 | 66.9127 | 1.7287 | 4 | 1 |
CCC[C@H](COC)C(=O)NC[C@@]1(C)CCC[C@@H]1O | 2,258,801,402 | QUEWIFFQVMGITL-MBNYWOFBSA-N | 257.374 | 1.716 | 0 | 10 | CDAE | null | CCC[C@H](COC)C(=O)NC[C@@]1(C)CCC[C@@H]1O | true | CCCC(CCC)C(C)CCC1(C)CCCC1C | C1CCCC1 | 257.374 | 71.2485 | 1.7164 | 3 | 2 |
CN[C@@](CO)(COC[C@H]1COC(C)(C)CO1)CC(C)C | 2,207,617,621 | JHUBYHDVWKKATC-ZFWWWQNUSA-N | 289.416 | 1.194 | 0 | 10 | CDAE | null | CN[C@@](CO)(COC[C@H]1COC(C)(C)CO1)CC(C)C | true | CCC(CC)(CCCC1CCC(C)(C)CC1)CC(C)C | C1COCCO1 | 289.416 | 78.9215 | 1.1936 | 5 | 2 |
CC[C@@H]1CN(C[C@@H]2CCOC3(CCC3)[C@@H]2O)C[C@H]1CO | 2,205,697,723 | MXYIOIZYVQFTKN-CBBWQLFWSA-N | 283.412 | 1.257 | 0 | 10 | CDAE | null | CC[C@@H]1CN(C[C@@H]2CCOC3(CCC3)[C@@H]2O)C[C@H]1CO | true | CCC1CC(CC2CCCC3(CCC3)C2C)CC1CC | C1CCN(CC2CCOC3(CCC3)C2)C1 | 283.412 | 77.4446 | 1.2568 | 4 | 2 |
Cc1nc(=N[C@@H]2C[C@@H]3C[C@H](C(=O)O)C[C@H]32)[nH]s1 | 1,999,665,076 | YPGISUICDGMCKI-RBXMUDONSA-N | 253.327 | 1.18 | 0 | 10 | CDAE | null | Cc1nc(=N[C@@H]2C[C@@H]3C[C@H](C(=O)O)C[C@H]32)[nH]s1 | true | CC1CCC(CC2CC3CC(C(C)C)CC23)C1 | c1nc(=NC2CC3CCCC32)[nH]s1 | 253.327 | 62.5095 | 1.17962 | 4 | 2 |
CC(C)N1CC[C@](NCC(C)(C)C(F)F)(C(=O)O)C1 | 2,349,442,249 | WJQQKHRSDWWJNA-CYBMUJFWSA-N | 278.343 | 1.805 | 0 | 10 | CDAE | null | CC(C)N1CC[C@](NCC(C)(C)C(F)F)(C(=O)O)C1 | true | CC(C)C1CCC(CCC(C)(C)C(C)C)(C(C)C)C1 | C1CCNC1 | 278.343 | 69.4805 | 1.8048 | 3 | 2 |
CCC(CC)(C(=O)COC[C@H]1CCCN1C)C(=O)OC | 2,237,372,117 | MYGUDPPCNQKSHW-GFCCVEGCSA-N | 285.384 | 1.646 | 0 | 10 | CDAE | null | CCC(CC)(C(=O)COC[C@H]1CCCN1C)C(=O)OC | true | CCC(C)C(CC)(CC)C(C)CCCC1CCCC1C | C1CCNC1 | 285.384 | 76.509 | 1.6457 | 5 | 0 |
N=C(NO)c1cccc(F)c1OC[C@H]1C[C@]12CCOC2 | 2,280,474,092 | IRZCRHGMYNWKEZ-OTYXRUKQSA-N | 280.299 | 1.935 | 0 | 10 | CDAE | null | N=C(NO)c1cccc(F)c1OC[C@H]1C[C@]12CCOC2 | true | CCC(C)C1CCCC(C)C1CCC1CC12CCCC2 | c1ccc(OCC2CC23CCOC3)cc1 | 280.299 | 69.6219 | 1.93527 | 4 | 3 |
CN(CCC(F)(F)F)C(=O)C12CC(C(=O)O)(CO1)C2 | 1,969,010,837 | ZEYYOEHZTRYHGW-UHFFFAOYSA-N | 281.23 | 1.031 | 0 | 10 | CDAE | null | CN(CCC(F)(F)F)C(=O)C12CC(C(=O)O)(CO1)C2 | true | CC(CCC(C)(C)C)C(C)C12CCC(C(C)C)(C1)C2 | C1OC2CC1C2 | 281.23 | 56.2948 | 1.031 | 3 | 1 |
CCCCOC(=O)COCC[C@@H](N)C(F)(F)F | 1,918,557,557 | CGPJMLOARBVNPU-MRVPVSSYSA-N | 257.252 | 1.626 | 0 | 10 | CDAE | null | CCCCOC(=O)COCC[C@@H](N)C(F)(F)F | true | CCCCCC(C)CCCCC(C)C(C)(C)C | 257.252 | 55.3334 | 1.626 | 4 | 1 | |
CC1CC(CN2C[C@@H](S(C)(=O)=O)CC[C@@H]2C)C1 | 2,246,539,745 | MKLRNFWKGNSCHG-MVKMKZAISA-N | 259.415 | 1.93 | 0 | 10 | CDAE | null | CC1CC(CN2C[C@@H](S(C)(=O)=O)CC[C@@H]2C)C1 | true | CC1CC(CC2CC(C(C)(C)C)CCC2C)C1 | C1CCN(CC2CCC2)CC1 | 259.415 | 70.7888 | 1.93 | 3 | 0 |
CN(C[C@H](N)c1ccns1)C[C@]12COC[C@H]1C2 | 1,941,749,088 | MQCFDTMTZPEUEE-JFGNBEQYSA-N | 253.371 | 1.111 | 0 | 10 | CDAE | null | CN(C[C@H](N)c1ccns1)C[C@]12COC[C@H]1C2 | true | CC(CC(C)C1CCCC1)CC12CCCC1C2 | c1cc(CCNCC23COCC2C3)sn1 | 253.371 | 67.8984 | 1.1112 | 5 | 1 |
C[C@H](CCCNC(=O)c1ccc2c(c1)OCO2)C(=O)O | 229,497,621 | VCYLPCSPVXDBCA-SECBINFHSA-N | 279.292 | 1.646 | 0 | 10 | CDAE | null | C[C@H](CCCNC(=O)c1ccc2c(c1)OCO2)C(=O)O | true | CC(C)C(C)CCCCC(C)C1CCC2CCCC2C1 | c1ccc2c(c1)OCO2 | 279.292 | 70.932 | 1.646 | 4 | 2 |
NC[C@@H]1CCC[C@@H]([C@H](O)c2nccn3ccnc23)C1 | 2,224,564,444 | PJRCXQFZDSKWCZ-WZRBSPASSA-N | 260.341 | 1.528 | 0 | 10 | CDAE | null | NC[C@@H]1CCC[C@@H]([C@H](O)c2nccn3ccnc23)C1 | true | CCC1CCCC(C(C)C2CCCC3CCCC32)C1 | c1cn2ccnc2c(CC2CCCCC2)n1 | 260.341 | 72.4492 | 1.5278 | 5 | 2 |
C[C@@H]1CC[C@](C(=O)O)(N2C[C@@H](N(C)C)[C@H](C)C2)C1 | 2,322,238,379 | ZHWVFIZEFLQFBA-BYNQJWBRSA-N | 254.374 | 1.512 | 0 | 10 | CDAE | null | C[C@@H]1CC[C@](C(=O)O)(N2C[C@@H](C)[C@H](N(C)C)C2)C1 | false | CC1CCC(C(C)C)(C2CC(C)C(C(C)C)C2)C1 | C1CCC(N2CCCC2)C1 | 254.374 | 71.5938 | 1.5117 | 3 | 1 |
COC1(CS(=O)(=O)C[C@@H]2C[C@@H]2CN)CCCCC1 | 2,254,355,020 | DZOAKPYQTYGTDW-NEPJUHHUSA-N | 275.414 | 1.345 | 0 | 10 | CDAE | null | COC1(CS(=O)(=O)C[C@@H]2C[C@@H]2CN)CCCCC1 | true | CCC1CC1CC(C)(C)CC1(CC)CCCCC1 | O=S(=O)(CC1CCCCC1)CC1CC1 | 275.414 | 72.1302 | 1.3453 | 4 | 1 |
CCC(CC)CNCCN(C)C(=O)[C@H]1CCN(C)C1 | 1,481,314,213 | BFJFRIDDIXYCQU-AWEZNQCLSA-N | 269.433 | 1.422 | 0 | 10 | CDAE | null | CCC(CC)CNCCN(C)C(=O)[C@H]1CCN(C)C1 | true | CCC(CC)CCCCC(C)C(C)C1CCC(C)C1 | C1CCNC1 | 269.433 | 80.1827 | 1.4223 | 3 | 1 |
N[C@H](Cc1ccccc1)C(=O)N1CCO[C@H](C2CC2)C1 | 822,246,810 | OQFZNAQTXVEMAW-CABCVRRESA-N | 274.364 | 1.194 | 0 | 10 | CDAE | null | N[C@H](Cc1ccccc1)C(=O)N1CCO[C@H](C2CC2)C1 | true | CC(CC1CCCCC1)C(C)C1CCCC(C2CC2)C1 | O=C(CCc1ccccc1)N1CCOC(C2CC2)C1 | 274.364 | 77.1654 | 1.1938 | 3 | 1 |
COC(=O)C[C@H](C)N1CC[C@@]12CCOC(C)(C)C2 | 2,058,578,143 | YNFNLUAXNSKBAW-FZMZJTMJSA-N | 255.358 | 1.972 | 0 | 10 | CDAE | null | COC(=O)C[C@H](C)N1CC[C@@]12CCOC(C)(C)C2 | true | CCC(C)CC(C)C1CCC12CCCC(C)(C)C2 | C1CC2(CCOCC2)N1 | 255.358 | 69.414 | 1.9715 | 4 | 0 |
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