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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
CO[C@@H](C)CN(C)[C@@H](CN)c1ccc2c(c1)COCC2 | 2,152,743,036 | JIUXRWUHFWUSFV-LRDDRELGSA-N | 278.396 | 1.726 | 0 | 10 | CDAE | null | CO[C@@H](C)CN(C)[C@@H](CN)c1ccc2c(c1)COCC2 | true | CCC(C)CC(C)C(CC)C1CCC2CCCCC2C1 | c1ccc2c(c1)CCOC2 | 278.396 | 80.6984 | 1.7258 | 4 | 1 |
CC(C)(CCCNC(=O)[C@@H]1CC[C@@](F)(CN)C1)C(=O)O | 2,168,687,901 | XVZPNAHPRTTYAZ-YGRLFVJLSA-N | 288.363 | 1.461 | 0 | 10 | CDAE | null | CC(C)(CCCNC(=O)[C@@H]1CC[C@@](F)(CN)C1)C(=O)O | true | CCC1(C)CCC(C(C)CCCCC(C)(C)C(C)C)C1 | C1CCCC1 | 288.363 | 73.8949 | 1.4607 | 3 | 3 |
CN1CC2(C1)CN(C[C@H]1CCCC(C)(C)[C@H]1N)C2 | 2,034,805,842 | WONJKALGUMLXCW-OLZOCXBDSA-N | 251.418 | 1.387 | 0 | 10 | CDAE | null | CN1CC2(C1)CN(C[C@H]1CCCC(C)(C)[C@H]1N)C2 | true | CC1CC2(C1)CC(CC1CCCC(C)(C)C1C)C2 | C1CCC(CN2CC3(CNC3)C2)CC1 | 251.418 | 75.4674 | 1.3874 | 3 | 1 |
CCc1nc([C@@H](O)C[C@@H]2CCCN(C)C2)cn1C | 1,913,437,778 | UVWBIUVPCYPYNU-AAEUAGOBSA-N | 251.374 | 1.748 | 0 | 10 | CDAE | null | CCc1nc([C@@H](O)C[C@@H]2CCCN(C)C2)cn1C | true | CCC1CC(C(C)CC2CCCC(C)C2)CC1C | c1nc(CCC2CCCNC2)c[nH]1 | 251.374 | 72.3838 | 1.7478 | 4 | 1 |
CC[C@H]1CNCCN1c1cccc2c1S(=O)(=O)CC2 | 2,137,546,414 | BZBOWHJFEVRODU-LBPRGKRZSA-N | 280.393 | 1.205 | 0 | 10 | CDAE | null | CC[C@H]1CNCCN1c1cccc2c1S(=O)(=O)CC2 | true | CCC1CCCCC1C1CCCC2CCC(C)(C)C21 | O=S1(=O)CCc2cccc(N3CCNCC3)c21 | 280.393 | 76.4935 | 1.2046 | 4 | 1 |
O=C(O)[C@@]1(C(=O)NC[C@@]23C=C[C@@H](CC2)C3)CCCCO1 | 2,190,600,453 | HYDISOJHFLMVCC-CQDKDKBSSA-N | 279.336 | 1.483 | 0 | 10 | CDAE | null | O=C(O)[C@@]1(C(=O)NC[C@@]23C=C[C@@H](CC2)C3)CCCCO1 | true | CC(C)C1(C(C)CCC23CCC(CC2)C3)CCCCC1 | O=C(NCC12C=CC(CC1)C2)C1CCCCO1 | 279.336 | 72.0935 | 1.4828 | 3 | 2 |
Cc1nccc([C@H](N)[C@]2(O)C[C@@H](C)N(C3CC3)C2)c1C | 2,201,669,006 | ATQWZVPDQHWRDZ-VFVAKGGASA-N | 275.396 | 1.686 | 0 | 10 | CDAE | null | Cc1nccc([C@H](N)[C@]2(O)C[C@@H](C)N(C3CC3)C2)c1C | true | CC1CCCC(C(C)C2(C)CC(C)C(C3CC3)C2)C1C | c1cc(CC2CCN(C3CC3)C2)ccn1 | 275.396 | 79.3962 | 1.68594 | 4 | 2 |
CCc1cnc(CC(=O)NCc2cncc(OC)c2)[nH]1 | 636,209,596 | XBYIKRHIOFARSZ-UHFFFAOYSA-N | 274.324 | 1.235 | 0 | 10 | CDAE | null | CCc1cnc(CC(=O)NCc2cncc(OC)c2)[nH]1 | true | CCC1CCCC(CCC(C)CC2CCC(CC)C2)C1 | O=C(Cc1ncc[nH]1)NCc1cccnc1 | 274.324 | 74.3054 | 1.2346 | 4 | 2 |
CCCS(=O)(=O)c1c(N)nsc1NOCC | 1,987,160,143 | XDMLXWBJFKIHSU-UHFFFAOYSA-N | 265.36 | 1.272 | 0 | 10 | CDAE | null | CCCS(=O)(=O)c1c(N)nsc1NOCC | true | CCCCC1CCC(C)C1C(C)(C)CCC | c1cnsc1 | 265.36 | 64.1189 | 1.2724 | 7 | 2 |
CC[C@]1(C)C[C@H](NC(=O)C[C@@H]2C[C@@H](N)C23CCC3)CO1 | 2,189,444,428 | NBTNLTUBDLUCBV-RMRHIDDWSA-N | 280.412 | 1.968 | 0 | 10 | CDAE | null | CC[C@]1(C)C[C@H](NC(=O)C[C@@H]2C[C@@H](N)C23CCC3)CO1 | true | CCC1(C)CCC(CC(C)CC2CC(C)C23CCC3)C1 | O=C(CC1CCC12CCC2)NC1CCOC1 | 280.412 | 78.1791 | 1.9678 | 3 | 2 |
CN[C@H]([C@H]1C[C@H](OC)[C@H](OC)C1)[C@@]1(O)C[C@@H]2CC[C@@H]2C1 | 2,187,108,195 | WGANYFJBKOFMFL-KFAZNAIPSA-N | 283.412 | 1.566 | 0 | 10 | CDAE | null | CN[C@H]([C@H]1C[C@H](OC)[C@H](OC)C1)[C@]1(O)C[C@H]2CC[C@H]2C1 | false | CCC1CC(C(CC)C2(C)CC3CCC3C2)CC1CC | C1CCC(CC2CC3CCC3C2)C1 | 283.412 | 77.5635 | 1.5655 | 4 | 2 |
CC(C)(C)NS(=O)(=O)N1CC[C@@H](O)c2ccccc21 | 127,320,536 | BQQUXOJKCJYUJC-GFCCVEGCSA-N | 284.381 | 1.563 | 0 | 10 | CDAE | null | CC(C)(C)NS(=O)(=O)N1CC[C@@H](O)c2ccccc21 | true | CC1CCC(C(C)(C)CC(C)(C)C)C2CCCCC12 | c1ccc2c(c1)CCCN2 | 284.381 | 75.1733 | 1.563 | 3 | 2 |
O=S(=O)(c1ccc(F)cc1)N1CC(Cn2ccnc2)C1 | 1,889,567,562 | AAVCMWKUBKISOI-UHFFFAOYSA-N | 295.339 | 1.343 | 0 | 10 | CDAE | null | O=S(=O)(c1ccc(F)cc1)N1CC(Cn2ccnc2)C1 | true | CC1CCC(C(C)(C)C2CC(CC3CCCC3)C2)CC1 | O=S(=O)(c1ccccc1)N1CC(Cn2ccnc2)C1 | 295.339 | 70.8758 | 1.3429 | 4 | 0 |
Cc1cccc(F)c1[C@@H](O)[C@H](N)Cc1cccnc1N | 2,196,725,838 | KQFBOPLJSHTOTD-OCCSQVGLSA-N | 275.327 | 1.715 | 0 | 10 | CDAE | null | Cc1cccc(F)c1[C@@H](O)[C@H](N)Cc1cccnc1N | true | CC1CCCCC1CC(C)C(C)C1C(C)CCCC1C | c1ccc(CCCc2cccnc2)cc1 | 275.327 | 76.4256 | 1.71472 | 4 | 3 |
CC[C@H](N)CS(=O)(=O)COCCC(C)(C)C | 328,058,740 | AXRZARRCPHBRSA-JTQLQIEISA-N | 251.392 | 1.549 | 0 | 10 | CDAE | null | CC[C@H](N)CS(=O)(=O)COCCC(C)(C)C | true | CCC(C)CC(C)(C)CCCCC(C)(C)C | 251.392 | 66.9442 | 1.5488 | 4 | 1 | |
CO[C@H](CN(C)C(=O)N1CCC[C@@]1(C)C(=O)O)C(C)C | 2,188,437,443 | KYDPMCDNOIEWBD-RISCZKNCSA-N | 286.372 | 1.648 | 0 | 10 | CDAE | null | CO[C@H](CN(C)C(=O)N1CCC[C@@]1(C)C(=O)O)C(C)C | true | CCC(CC(C)C(C)C1CCCC1(C)C(C)C)C(C)C | C1CCNC1 | 286.372 | 75.6418 | 1.6483 | 3 | 1 |
CO[C@H]1CC[C@H]1Nc1cc2c(cc1N)OCC(=O)N2 | 724,178,825 | HQFRCIWYTMPVNI-KCJUWKMLSA-N | 263.297 | 1.189 | 0 | 10 | CDAE | null | CO[C@H]1CC[C@H]1Nc1cc2c(cc1N)OCC(=O)N2 | true | CCC1CCC1CC1CC2CC(C)CCC2CC1C | O=C1COc2ccc(NC3CCC3)cc2N1 | 263.297 | 72.4208 | 1.189 | 5 | 3 |
CC[C@@H]1CCOC[C@]1(O)[C@H](N)C1[C@@H]2CCCC[C@@H]12 | 2,035,076,293 | ZCLNZIPUZALISZ-URFZWBKFSA-N | 253.386 | 1.928 | 0 | 10 | CDAE | null | CC[C@@H]1CCOC[C@]1(O)[C@H](N)C1[C@@H]2CCCC[C@@H]12 | true | CCC1CCCCC1(C)C(C)C1C2CCCCC21 | C1COCC(CC2C3CCCCC32)C1 | 253.386 | 71.0802 | 1.9275 | 3 | 2 |
CC(C)(C)OC(=O)NCCOc1nc(F)ncc1F | 1,881,037,890 | KPKNUIMMTREJND-UHFFFAOYSA-N | 275.255 | 1.658 | 0 | 10 | CDAE | null | CC(C)(C)OC(=O)NCCOc1nc(F)ncc1F | true | CC1CCC(C)C(CCCCC(C)CC(C)(C)C)C1 | c1cncnc1 | 275.255 | 61.6797 | 1.6583 | 5 | 1 |
O=C1C[C@@H](NCC23CCCN2CCC3)[C@H]2CCCCN12 | 2,154,940,452 | WSHDMXJEBCXCMZ-ZIAGYGMSSA-N | 277.412 | 1.358 | 0 | 10 | CDAE | null | O=C1C[C@@H](NCC23CCCN2CCC3)[C@H]2CCCCN12 | true | CC1CC(CCC23CCCC2CCC3)C2CCCCC12 | O=C1CC(NCC23CCCN2CCC3)C2CCCCN12 | 277.412 | 78.5317 | 1.3578 | 3 | 1 |
CCN([C@@]1(C(=O)O)CCC[C@@H](C)C1)S(C)(=O)=O | 2,304,636,826 | JZBRMWWQDJRFKK-KOLCDFICSA-N | 263.359 | 1.301 | 0 | 10 | CDAE | null | CCN([C@@]1(C(=O)O)CCC[C@@H](C)C1)S(C)(=O)=O | true | CCC(C(C)(C)C)C1(C(C)C)CCCC(C)C1 | C1CCCCC1 | 263.359 | 65.2226 | 1.3014 | 3 | 1 |
CC(C)c1nccn1CCN[C@H]1CCCN[C@H]1C | 2,027,505,063 | PWTHUQXTAKNDET-STQMWFEESA-N | 250.39 | 1.737 | 0 | 10 | CDAE | null | CC(C)c1nccn1CCN[C@H]1CCCN[C@H]1C | true | CC(C)C1CCCC1CCCC1CCCCC1C | c1cn(CCNC2CCCNC2)cn1 | 250.39 | 74.8054 | 1.7366 | 4 | 2 |
CSc1cccc([C@H](O)[C@@]2(C(=O)O)C=CCN2)c1 | 2,221,469,327 | XLEQQDHEUSWSRC-WCQYABFASA-N | 265.334 | 1.425 | 0 | 10 | CDAE | null | CSc1cccc([C@H](O)[C@@]2(C(=O)O)C=CCN2)c1 | true | CCC1CCCC(C(C)C2(C(C)C)CCCC2)C1 | C1=CC(Cc2ccccc2)NC1 | 265.334 | 70.6923 | 1.4247 | 4 | 3 |
CN1CCN[C@H](CNC(=O)c2cccc(F)c2Cl)C1 | 1,967,093,407 | LJIQSYQZOXCIGB-SECBINFHSA-N | 285.75 | 1.113 | 0 | 10 | CDAE | null | CN1CCN[C@H](CNC(=O)c2cccc(F)c2Cl)C1 | true | CC1CCCC(CCC(C)C2CCCC(C)C2C)C1 | O=C(NCC1CNCCN1)c1ccccc1 | 285.75 | 73.0309 | 1.1125 | 3 | 2 |
O=C(C[C@H]1CCNC1=O)N[C@@H]1C[C@H]1c1ccc(F)cc1F | 880,860,664 | YKYFUJSNCAONPB-YDEJPDAXSA-N | 294.301 | 1.463 | 0 | 10 | CDAE | null | O=C(C[C@H]1CCNC1=O)N[C@@H]1C[C@H]1c1ccc(F)cc1F | true | CC1CCC(C2CC2CC(C)CC2CCCC2C)C(C)C1 | O=C(CC1CCNC1=O)NC1CC1c1ccccc1 | 294.301 | 71.3804 | 1.4631 | 2 | 2 |
NCc1coc(S(=O)(=O)N[C@H]2CCCSCC2)c1 | 694,157,325 | WGCHWKJXTXUXSG-JTQLQIEISA-N | 290.41 | 1.302 | 0 | 10 | CDAE | null | NCc1coc(S(=O)(=O)N[C@H]2CCCSCC2)c1 | true | CCC1CCC(C(C)(C)CC2CCCCCC2)C1 | O=S(=O)(NC1CCCSCC1)c1ccco1 | 290.41 | 71.8849 | 1.3023 | 5 | 2 |
CN[C@H](CCCC(C)(F)F)[C@@H]1Cc2nncn2C1 | 2,048,783,063 | HZSUHMKETNJCAO-NXEZZACHSA-N | 258.316 | 1.864 | 0 | 10 | CDAE | null | CN[C@H](CCCC(C)(F)F)[C@@H]1Cc2nncn2C1 | true | CCC(CCCC(C)(C)C)C1CC2CCCC2C1 | c1nnc2n1CCC2 | 258.316 | 64.5357 | 1.8639 | 4 | 1 |
CCCOc1cncc([C@H](F)[C@H]2CNCCO2)c1 | 2,080,337,313 | RPHIYVFODXUPGV-OLZOCXBDSA-N | 254.305 | 1.869 | 0 | 10 | CDAE | null | CCCOc1cncc([C@H](F)[C@H]2CNCCO2)c1 | true | CCCCC1CCCC(C(C)C2CCCCC2)C1 | c1cncc(CC2CNCCO2)c1 | 254.305 | 66.4817 | 1.8694 | 4 | 1 |
CC(C)[C@H](N=c1[nH]nc([C@@H]2CCCO2)s1)C(=O)N(C)C | 2,205,031,656 | LWXNWTJYUGBHSA-UWVGGRQHSA-N | 298.412 | 1.336 | 0 | 10 | CDAE | null | CC(C)[C@H](N=c1[nH]nc([C@@H]2CCCO2)s1)C(=O)N(C)C | true | CC(C)C(C)C(CC1CCC(C2CCCC2)C1)C(C)C | N=c1[nH]nc(C2CCCO2)s1 | 298.412 | 77.2747 | 1.3362 | 5 | 1 |
CO[C@@H]1CC([C@H](NN)[C@H]2CCC[C@H]2C)C[C@H]1OC | 2,309,808,559 | KJNKHELNWQZLLD-WJUUCBRBSA-N | 256.39 | 1.695 | 0 | 10 | CDAE | null | CO[C@@H]1CC([C@H](NN)[C@H]2CCC[C@H]2C)C[C@H]1OC | true | CCC1CC(C(CC)C2CCCC2C)CC1CC | C1CCC(CC2CCCC2)C1 | 256.39 | 71.9341 | 1.6945 | 4 | 2 |
C[C@@H]1CCO[C@H]1CN1CC[C@H](CC(=O)O)C1(C)C | 2,035,916,433 | WOKRZPOJVOOGEM-UTUOFQBUSA-N | 255.358 | 1.987 | 0 | 10 | CDAE | null | C[C@@H]1CCO[C@H]1CN1CC[C@H](CC(=O)O)C1(C)C | true | CC(C)CC1CCC(CC2CCCC2C)C1(C)C | C1COC(CN2CCCC2)C1 | 255.358 | 69.5328 | 1.9866 | 3 | 1 |
CNC[C@@H]1CCN(Cc2ncc(SC)s2)C1 | 712,890,653 | RREAIQLOJGZKFU-VIFPVBQESA-N | 257.428 | 1.906 | 0 | 10 | CDAE | null | CNC[C@@H]1CCN(Cc2ncc(SC)s2)C1 | true | CCCC1CCC(CC2CCC(CC)C2)C1 | c1csc(CN2CCCC2)n1 | 257.428 | 71.2057 | 1.9063 | 5 | 1 |
C1CC2(CCO1)CO[C@H](CNC[C@H]1C[C@@H]3CC[C@H]1O3)C2 | 2,355,053,789 | PEWANQJUNSHXIK-CBBWQLFWSA-N | 281.396 | 1.729 | 0 | 10 | CDAE | null | C1CC2(CCO1)CO[C@H](CNC[C@H]1C[C@@H]3CC[C@H]1O3)C2 | true | C1CCC2(CC1)CCC(CCCC1CC3CCC1C3)C2 | C1CC2(CCO1)COC(CNCC1CC3CCC1O3)C2 | 281.396 | 75.7147 | 1.7292 | 4 | 1 |
C[S@@](=O)(CCC(=O)O)=N[C@@H]1CCC2(CCC2)NC1 | 2,076,913,152 | CETBYZXMRTVWBK-MLCYQJTMSA-N | 274.386 | 1.234 | 0 | 10 | CDAE | null | C[S@@](=O)(CCC(=O)O)=N[C@@H]1CCC2(CCC2)NC1 | true | CC(C)CCC(C)(C)CC1CCC2(CCC2)CC1 | C1CCC2(CCC2)NC1 | 274.386 | 71.2209 | 1.2336 | 4 | 2 |
CN(C[C@@H]1CC[C@H]2C[C@@H]21)C[C@]12CCO[C@H]1CNC2 | 2,313,533,310 | GWRUWCOKQLSAHC-YYFQZIEXSA-N | 250.386 | 1.343 | 0 | 10 | CDAE | null | CN(C[C@@H]1CC[C@H]2C[C@@H]21)C[C@]12CCO[C@H]1CNC2 | true | CC(CC1CCC2CC12)CC12CCCC1CCC2 | C1CC2(CNCC3CCC4CC34)CNCC2O1 | 250.386 | 71.4777 | 1.3428 | 3 | 1 |
COC(=O)[C@](N)(CN1CC[C@H](CC(F)F)C1)C1CC1 | 1,916,633,291 | OSTPSNMOLPPVBJ-RNCFNFMXSA-N | 276.327 | 1.244 | 0 | 10 | CDAE | null | COC(=O)[C@](N)(CN1CC[C@H](CC(F)F)C1)C1CC1 | true | CCC(C)C(C)(CC1CCC(CC(C)C)C1)C1CC1 | C1CCN(CCC2CC2)C1 | 276.327 | 66.8264 | 1.244 | 4 | 1 |
NCCN(C(=O)c1cccn1C1CC1)C1CCOCC1 | 2,186,615,227 | CNBYGPLXZOILHD-UHFFFAOYSA-N | 277.368 | 1.403 | 0 | 10 | CDAE | null | NCCN(C(=O)c1cccn1C1CC1)C1CCOCC1 | true | CCCC(C1CCCCC1)C(C)C1CCCC1C1CC1 | O=C(NC1CCOCC1)c1cccn1C1CC1 | 277.368 | 76.6349 | 1.4029 | 4 | 1 |
CC[C@H]1CC[C@@]1(C(=O)O)N(CCO)C(=O)OC(C)(C)C | 1,954,585,444 | CZJISCPLVOZDFA-IINYFYTJSA-N | 287.356 | 1.859 | 0 | 10 | CDAE | null | CC[C@H]1CC[C@@]1(C(=O)O)N(CCO)C(=O)OC(C)(C)C | true | CCCC(C(C)CC(C)(C)C)C1(C(C)C)CCC1CC | C1CCC1 | 287.356 | 73.4076 | 1.8592 | 4 | 2 |
CNCCc1nc([C@@H]2CCCN(C(C)C)C2)no1 | 257,872,679 | ALOXUQWHCHZJSN-LLVKDONJSA-N | 252.362 | 1.419 | 0 | 10 | CDAE | null | CNCCc1nc([C@@H]2CCCN(C(C)C)C2)no1 | true | CCCCC1CCC(C2CCCC(C(C)C)C2)C1 | c1nc(C2CCCNC2)no1 | 252.362 | 70.6127 | 1.4193 | 5 | 1 |
C[C@@](C(=O)O)([C@H]1CCCO1)N1CCCCCCC1=O | 2,346,162,585 | DUMZMVPFMIAUEU-RISCZKNCSA-N | 269.341 | 1.801 | 0 | 10 | CDAE | null | C[C@@](C(=O)O)([C@H]1CCCO1)N1CCCCCCC1=O | true | CC1CCCCCCC1C(C)(C(C)C)C1CCCC1 | O=C1CCCCCCN1CC1CCCO1 | 269.341 | 69.8128 | 1.8014 | 3 | 1 |
CC(C)[C@H]1C[C@@H]1C[C@@H](N)C1(S(C)(=O)=O)CCC1 | 2,022,562,563 | JPXGNZVJTMXTPS-IJLUTSLNSA-N | 259.415 | 1.963 | 0 | 10 | CDAE | null | CC(C)[C@H]1C[C@@H]1C[C@@H](N)C1(S(C)(=O)=O)CCC1 | true | CC(C)C1CC1CC(C)C1(C(C)(C)C)CCC1 | C1CC(CCC2CC2)C1 | 259.415 | 70.4532 | 1.9632 | 3 | 1 |
COc1cc([C@H](O)[C@@H](N)C[C@H]2CCCOC2)ncc1C | 2,237,915,182 | DSEHOLJFFQUSEV-TYNCELHUSA-N | 280.368 | 1.576 | 0 | 10 | CDAE | null | COc1cc([C@H](O)[C@@H](N)C[C@H]2CCCOC2)ncc1C | true | CCC1CC(C(C)C(C)CC2CCCCC2)CCC1C | c1ccc(CCCC2CCCOC2)nc1 | 280.368 | 76.6212 | 1.57602 | 5 | 2 |
C[C@]1(CN)CCN(c2ccc(F)cc2C(=O)O)C1 | 2,083,096,976 | MZAUHCSHUSVRJX-CYBMUJFWSA-N | 252.289 | 1.699 | 0 | 10 | CDAE | null | C[C@]1(CN)CCN(c2ccc(F)cc2C(=O)O)C1 | true | CCC1(C)CCC(C2CCC(C)CC2C(C)C)C1 | c1ccc(N2CCCC2)cc1 | 252.289 | 67.3507 | 1.699 | 3 | 2 |
F[C@H]1C[C@H](CN2CCC(Cn3ccnn3)CC2)C1 | 2,035,686,943 | VRRWQGBMSJWABJ-JOCQHMNTSA-N | 252.337 | 1.738 | 0 | 10 | CDAE | null | F[C@H]1C[C@H](CN2CCC(Cn3ccnn3)CC2)C1 | true | CC1CC(CC2CCC(CC3CCCC3)CC2)C1 | c1cn(CC2CCN(CC3CCC3)CC2)nn1 | 252.337 | 66.806 | 1.7382 | 4 | 0 |
CCOC(=O)[C@@H](F)[C@H](O)c1cccc(OC)c1OC | 92,835,163 | WONNGSCZVDHHRA-WDEREUQCSA-N | 272.272 | 1.638 | 0 | 10 | CDAE | null | CCOC(=O)[C@@H](F)[C@H](O)c1cccc(OC)c1OC | true | CCCC(C)C(C)C(C)C1CCCC(CC)C1CC | c1ccccc1 | 272.272 | 66.0348 | 1.6384 | 5 | 1 |
Cc1nc2c[nH]c(=NC[C@H]3CCOC3)nc2s1 | 2,015,312,951 | RLRPWDDOCUNLGS-MRVPVSSYSA-N | 250.327 | 1.265 | 0 | 10 | CDAE | null | Cc1nc2c[nH]c(=NC[C@H]3CCOC3)nc2s1 | true | CC1CC2CCC(CCC3CCCC3)CC2C1 | c1nc2c[nH]c(=NCC3CCOC3)nc2s1 | 250.327 | 65.8587 | 1.26502 | 5 | 1 |
CC[C@](CO[C@H]1CC[C@@H]2C[C@H]12)(NC1CC1)C(=O)OC | 2,333,387,886 | CEZJBPBECIIJSU-GVUJHPQVSA-N | 267.369 | 1.875 | 0 | 10 | CDAE | null | CC[C@](CO[C@H]1CC[C@@H]2C[C@@H]21)(NC1CC1)C(=O)OC | false | CCC(C)C(CC)(CCC1CCC2CC12)CC1CC1 | C(COC1CCC2CC21)NC1CC1 | 267.369 | 71.7667 | 1.8753 | 4 | 1 |
C[C@@H]1CC[C@H](CN)[C@H](N(C)Cc2ncn(C)n2)C1 | 2,058,106,028 | LZJWGRPBOFSAOB-IJLUTSLNSA-N | 251.378 | 1.01 | 0 | 10 | CDAE | null | C[C@@H]1CC[C@H](CN)[C@H](N(C)Cc2ncn(C)n2)C1 | true | CCC1CCC(C)CC1C(C)CC1CCC(C)C1 | c1nc(CNC2CCCCC2)n[nH]1 | 251.378 | 71.8174 | 1.0104 | 5 | 1 |
COCc1ncc(CNCC2C[C@H]3[C@H](C2)C3(F)F)[nH]1 | 1,909,900,546 | DURLJBWUHVHSCT-QWRGUYRKSA-N | 271.311 | 1.937 | 0 | 10 | CDAE | null | COCc1ncc(CNCC2C[C@H]3[C@H](C2)C3(F)F)[nH]1 | true | CCCC1CCC(CCCC2CC3C(C2)C3(C)C)C1 | c1ncc(CNCC2CC3CC3C2)[nH]1 | 271.311 | 65.6584 | 1.937 | 3 | 2 |
C[C@H](N)c1ccc(C(=O)N[C@H](CO)c2cscn2)cc1 | 2,179,623,991 | RRKDIUPXWKDZAF-JOYOIKCWSA-N | 291.376 | 1.626 | 0 | 10 | CDAE | null | C[C@H](N)c1ccc(C(=O)N[C@H](CO)c2cscn2)cc1 | true | CCC(CC(C)C1CCC(C(C)C)CC1)C1CCCC1 | O=C(NCc1cscn1)c1ccccc1 | 291.376 | 78.4514 | 1.6262 | 5 | 3 |
COC(=O)[C@@H](COCCOCC(C)C)NC(C)C | 234,525,645 | HMMJPHKLOYEDAQ-GFCCVEGCSA-N | 261.362 | 1.215 | 0 | 10 | CDAE | null | COC(=O)[C@@H](COCCOCC(C)C)NC(C)C | true | CCC(C)C(CCCCCCC(C)C)CC(C)C | 261.362 | 70.5517 | 1.2152 | 5 | 1 | |
NCC1C[C@@H]2CC[C@H](C1)N2C[C@@H]1[C@H]2CCOC[C@H]21 | 2,032,814,735 | CWWGKGQRYHBKJF-IOMHNCRASA-N | 250.386 | 1.471 | 0 | 10 | CDAE | null | NCC1C[C@H]2CC[C@@H](C1)N2C[C@@H]1[C@H]2CCOC[C@H]21 | false | CCC1CC2CCC(C1)C2CC1C2CCCCC21 | C1CC2CCC(C1)N2CC1C2CCOCC21 | 250.386 | 71.2004 | 1.4706 | 3 | 1 |
CN(C(=O)[C@@H]1CCCCC[C@@H]1C(=O)O)[C@@H]1CCNC1 | 1,916,137,141 | UWOYUBOKNRZRMP-UTUOFQBUSA-N | 268.357 | 1.088 | 0 | 10 | CDAE | null | CN(C(=O)[C@@H]1CCCCC[C@@H]1C(=O)O)[C@@H]1CCNC1 | true | CC(C)C1CCCCCC1C(C)C(C)C1CCCC1 | O=C(NC1CCNC1)C1CCCCCC1 | 268.357 | 71.7455 | 1.0878 | 3 | 2 |
Cc1cc(F)c([C@@H](N)CCn2ccnn2)c(F)c1 | 2,029,733,136 | KWPUWUSPYBGSET-NSHDSACASA-N | 252.268 | 1.955 | 0 | 10 | CDAE | null | Cc1cc(F)c([C@@H](N)CCn2ccnn2)c(F)c1 | true | CC1CC(C)C(C(C)CCC2CCCC2)C(C)C1 | c1ccc(CCCn2ccnn2)cc1 | 252.268 | 62.6624 | 1.95482 | 4 | 1 |
CCC[C@@H]1C[C@@H](N2CCSC[C@H]2C(=O)O)CCO1 | 2,081,035,225 | KADORTVVCLPFDA-TUAOUCFPSA-N | 273.398 | 1.836 | 0 | 10 | CDAE | null | CCC[C@@H]1C[C@@H](N2CCSC[C@H]2C(=O)O)CCO1 | true | CCCC1CCCC(C2CCCCC2C(C)C)C1 | C1CC(N2CCSCC2)CCO1 | 273.398 | 73.1248 | 1.8361 | 4 | 1 |
CS[C@@H](C)C(=O)NCC1CN(C(=O)C=C2CCC2)C1 | 1,498,478,765 | XOBQFZWLXGJXGA-JTQLQIEISA-N | 282.409 | 1.423 | 0 | 10 | CDAE | null | CS[C@@H](C)C(=O)NCC1CN(C(=O)C=C2CCC2)C1 | true | CCC(C)C(C)CCC1CC(C(C)CC2CCC2)C1 | O=C(C=C1CCC1)N1CCC1 | 282.409 | 77.9907 | 1.4228 | 3 | 1 |
CC[C@@]1(C)C[C@H]1NC(=O)N1C[C@@H]2C[C@H](C(=O)O)[C@@H]2C1 | 2,330,504,722 | WLGDGFAVWFQPOW-MCSZRVDOSA-N | 266.341 | 1.537 | 0 | 10 | CDAE | null | CC[C@@]1(C)C[C@H]1NC(=O)N1C[C@@H]2C[C@H](C(=O)O)[C@@H]2C1 | true | CCC1(C)CC1CC(C)C1CC2CC(C(C)C)C2C1 | O=C(NC1CC1)N1CC2CCC2C1 | 266.341 | 69.6305 | 1.5371 | 2 | 2 |
O=C(Nc1ccccc1)N[C@@H]1C[C@@H](O)[C@@H]1n1cccn1 | 2,064,974,022 | ANMBYVGSIKASGT-JHJVBQTASA-N | 272.308 | 1.379 | 0 | 10 | CDAE | null | O=C(Nc1ccccc1)N[C@@H]1C[C@@H](O)[C@@H]1n1cccn1 | true | CC(CC1CCCCC1)CC1CC(C)C1C1CCCC1 | O=C(Nc1ccccc1)NC1CCC1n1cccn1 | 272.308 | 74.2722 | 1.3791 | 4 | 3 |
COc1c(C)cccc1[C@@](CN)(CF)OCC(=O)O | 2,275,461,883 | MEDOFXKXOJZXDU-ZDUSSCGKSA-N | 271.288 | 1.228 | 0 | 10 | CDAE | null | COc1c(C)cccc1[C@@](CN)(CF)OCC(=O)O | true | CCC1C(C)CCCC1C(CC)(CC)CCC(C)C | c1ccccc1 | 271.288 | 68.0262 | 1.22832 | 4 | 2 |
CO[C@@H]1CCN(c2cc(CNC(C)C)cnn2)[C@@H](C)C1 | 2,289,825,040 | ZUFHIZOPJPDYTD-GXTWGEPZSA-N | 278.4 | 1.978 | 0 | 10 | CDAE | null | CO[C@@H]1CCN(c2cc(CNC(C)C)cnn2)[C@@H](C)C1 | true | CCC1CCC(C2CCCC(CCC(C)C)C2)C(C)C1 | c1cnnc(N2CCCCC2)c1 | 278.4 | 80.8467 | 1.9783 | 5 | 1 |
CC(C)(N)C[C@H](CC[C@@H]1CCO1)OCCC(=O)O | 2,263,958,455 | LRGIIPORXNXFLI-MNOVXSKESA-N | 259.346 | 1.543 | 0 | 10 | CDAE | null | CC(C)(N)C[C@H](CC[C@@H]1CCO1)OCCC(=O)O | true | CC(C)CCCC(CCC1CCC1)CC(C)(C)C | C1COC1 | 259.346 | 68.4672 | 1.5428 | 4 | 2 |
CC(C)N[C@H](C(=O)O)[C@H](C)N1CCC[C@@H](C)[C@@H]1C | 698,626,414 | GPYMQEVFLDBIDX-VOAKCMCISA-N | 256.39 | 1.947 | 0 | 10 | CDAE | null | CC(C)N[C@H](C(=O)O)[C@H](C)N1CCC[C@@H](C)[C@@H]1C | true | CC(C)CC(C(C)C)C(C)C1CCCC(C)C1C | C1CCNCC1 | 256.39 | 73.7235 | 1.9465 | 3 | 2 |
CO[C@@H](CN(C)c1ccnc(C(N)=S)n1)C(C)C | 2,068,260,778 | VVQFQUKSVJMLFR-VIFPVBQESA-N | 268.386 | 1.218 | 0 | 10 | CDAE | null | CO[C@@H](CN(C)c1ccnc(C(N)=S)n1)C(C)C | true | CCC(CC(C)C1CCCC(C(C)C)C1)C(C)C | c1cncnc1 | 268.386 | 76.8244 | 1.218 | 5 | 1 |
O=C([C@@H]1COc2ccccc21)N1C[C@@H]2C[C@@]2(CO)C1 | 783,782,100 | HCNFBWYWTPDCMH-NVBFEUDRSA-N | 259.305 | 1.003 | 0 | 10 | CDAE | null | O=C([C@@H]1COc2ccccc21)N1C[C@@H]2C[C@@]2(CO)C1 | true | CCC12CC(C(C)C3CCC4CCCCC43)CC1C2 | O=C(C1COc2ccccc21)N1CC2CC2C1 | 259.305 | 68.8838 | 1.0034 | 3 | 1 |
CCCCC(=O)N(C)CCNCc1nnn(C(C)(C)C)n1 | 1,266,642,959 | IXMCIYYSTKHJFL-UHFFFAOYSA-N | 296.419 | 1.166 | 0 | 10 | CDAE | null | CCCCC(=O)N(C)CCNCc1nnn(C(C)(C)C)n1 | true | CCCCC(C)C(C)CCCCC1CCC(C(C)(C)C)C1 | c1nn[nH]n1 | 296.419 | 81.6817 | 1.1663 | 6 | 1 |
CN=c1nncc(NC[C@H]2CC[C@@H]2C(F)(F)F)[nH]1 | 2,217,688,078 | HAVYNGODSYSMJP-RQJHMYQMSA-N | 261.251 | 1.336 | 0 | 10 | CDAE | null | CN=c1nncc(NC[C@H]2CC[C@@H]2C(F)(F)F)[nH]1 | true | CCC1CCCC(CCC2CCC2C(C)(C)C)C1 | N=c1nncc(NCC2CCC2)[nH]1 | 261.251 | 58.6284 | 1.3356 | 4 | 2 |
Cc1ocnc1C(=O)N1C[C@@H]2C[C@@H](CO)C[C@@H](C2)C1 | 2,343,293,623 | VEFFGSHOSRBMOJ-GDNZZTSVSA-N | 264.325 | 1.464 | 0 | 10 | CDAE | null | Cc1ocnc1C(=O)N1C[C@@H]2C[C@@H](CO)C[C@@H](C2)C1 | true | CCC1CC2CC(C1)CC(C(C)C1CCCC1C)C2 | O=C(c1cocn1)N1CC2CCCC(C2)C1 | 264.325 | 68.5503 | 1.46362 | 4 | 1 |
CN[C@]1(C(N)=O)CC[C@H](N(C)[C@H]2CC[C@@H](C(C)C)C2)C1 | 2,206,178,885 | WVDJWIVARNNATF-ORIJERBGSA-N | 281.444 | 1.739 | 0 | 10 | CDAE | null | CN[C@]1(C(N)=O)CC[C@H](N(C)[C@H]2CC[C@@H](C(C)C)C2)C1 | true | CCC1(C(C)C)CCC(C(C)C2CCC(C(C)C)C2)C1 | C1CCC(NC2CCCC2)C1 | 281.444 | 82.3541 | 1.7389 | 3 | 2 |
CC(C)[C@@H](C(=O)Nn1cccn1)C(=O)OC(C)(C)C | 862,769,561 | KSWNYVHZNONOOD-JTQLQIEISA-N | 267.329 | 1.567 | 0 | 10 | CDAE | null | CC(C)[C@@H](C(=O)Nn1cccn1)C(=O)OC(C)(C)C | true | CC(C)C(C(C)CC1CCCC1)C(C)CC(C)(C)C | c1cn[nH]c1 | 267.329 | 70.7677 | 1.5671 | 5 | 1 |
C[C@H](NC(=O)c1sccc1C1CC1)[C@@H](C)NCCO | 1,505,746,076 | PNPUOTSKOADDBI-ZJUUUORDSA-N | 282.409 | 1.714 | 0 | 10 | CDAE | null | C[C@H](NC(=O)c1sccc1C1CC1)[C@@H](C)NCCO | true | CCCCC(C)C(C)CC(C)C1CCCC1C1CC1 | c1cc(C2CC2)cs1 | 282.409 | 77.7727 | 1.7142 | 4 | 3 |
COc1nn(C)cc1C[C@@]1(C(=O)O)CCC[C@@H]1C | 2,048,937,385 | LNLPWSRZCHIBGC-ZANVPECISA-N | 252.314 | 1.862 | 0 | 10 | CDAE | null | COc1nn(C)cc1C[C@@]1(C(=O)O)CCC[C@@H]1C | true | CCC1CC(C)CC1CC1(C(C)C)CCCC1C | c1n[nH]cc1CC1CCCC1 | 252.314 | 66.5478 | 1.8622 | 4 | 1 |
CC[C@@H]1CN(Cc2cnc(CO)s2)CCN1C | 2,026,755,885 | XLBLQORCIKPGKZ-SNVBAGLBSA-N | 255.387 | 1.161 | 0 | 10 | CDAE | null | CC[C@@H]1CN(Cc2cnc(CO)s2)CCN1C | true | CCC1CCC(CC2CCC(C)C(CC)C2)C1 | c1ncc(CN2CCNCC2)s1 | 255.387 | 70.0228 | 1.1614 | 5 | 1 |
O=C(NC[C@]12CCC[C@]1(CO)C2)[C@@H]1CC[C@H](F)C1 | 2,086,652,005 | MKQZESPRMVTMKX-ZMJPVWNMSA-N | 255.333 | 1.794 | 0 | 10 | CDAE | null | O=C(NC[C@]12CCC[C@]1(CO)C2)[C@@H]1CC[C@H](F)C1 | true | CCC12CCCC1(CCC(C)C1CCC(C)C1)C2 | O=C(NCC12CCCC1C2)C1CCCC1 | 255.333 | 65.6665 | 1.7935 | 2 | 2 |
COc1ncccc1C(=O)OCCc1cnn(C)c1 | 132,158,491 | AOACIKRSEKDIRK-UHFFFAOYSA-N | 261.281 | 1.223 | 0 | 10 | CDAE | null | COc1ncccc1C(=O)OCCc1cnn(C)c1 | true | CCC1CCCCC1C(C)CCCC1CCC(C)C1 | O=C(OCCc1cn[nH]c1)c1cccnc1 | 261.281 | 67.9835 | 1.2232 | 6 | 0 |
CO[C@H]1C[C@@H]2C[C@H](N(C)C[C@]34CNC[C@H]3CCO4)[C@@H]2C1 | 2,357,083,760 | PWHLSXROXJCPND-VJQRDGCPSA-N | 280.412 | 1.11 | 0 | 10 | CDAE | null | CO[C@H]1C[C@@H]2C[C@H](N(C)C[C@]34CNC[C@H]3CCO4)[C@@H]2C1 | true | CCC1CC2CC(C(C)CC34CCCC3CCC4)C2C1 | C1CC2CC(NCC34CNCC3CCO4)C2C1 | 280.412 | 77.7057 | 1.1102 | 4 | 1 |
Cc1nc(N2C[C@H](CO)CC[C@H]2C)sc1C=O | 2,000,529,614 | LVKGRWLVBXYYTO-PSASIEDQSA-N | 254.355 | 1.861 | 0 | 10 | CDAE | null | Cc1nc(N2C[C@H](CO)CC[C@H]2C)sc1C=O | true | CCC1CCC(C)C(C2CC(C)C(CC)C2)C1 | c1csc(N2CCCCC2)n1 | 254.355 | 68.8563 | 1.86122 | 5 | 1 |
CC(C)N1C[C@H](O)[C@@H](NCc2ccc(Cl)o2)C1 | 1,950,683,685 | YWGRZAUDNCZFRO-QWRGUYRKSA-N | 258.749 | 1.476 | 0 | 10 | CDAE | null | CC(C)N1C[C@H](NCc2ccc(Cl)o2)[C@@H](O)C1 | false | CC1CCC(CCC2CC(C(C)C)CC2C)C1 | c1coc(CNC2CCNC2)c1 | 258.749 | 67.0615 | 1.4761 | 4 | 2 |
CCC(C)(C)NC(=O)[C@H](C)N1C[C@H](C2CC2)[C@@H](O)C1 | 2,090,683,472 | BQMGEXFTADJUKQ-UHTWSYAYSA-N | 268.401 | 1.382 | 0 | 10 | CDAE | null | CCC(C)(C)NC(=O)[C@H](C)N1C[C@H](C2CC2)[C@@H](O)C1 | true | CCC(C)(C)CC(C)C(C)C1CC(C)C(C2CC2)C1 | C1CC(C2CC2)CN1 | 268.401 | 75.7685 | 1.3824 | 3 | 2 |
CCCn1cnc([C@@H](O)c2ccncc2COC)c1 | 2,129,380,815 | LVBFQFGYMNFRGA-AWEZNQCLSA-N | 261.325 | 1.916 | 0 | 10 | CDAE | null | CCCn1cnc([C@@H](O)c2ccncc2COC)c1 | true | CCCC1CCC(C(C)C2CCCCC2CCC)C1 | c1cc(Cc2c[nH]cn2)ccn1 | 261.325 | 71.5298 | 1.9162 | 5 | 1 |
CCOC(=O)CC(=O)COCCN1CCCCC1 | 139,613,250 | VZRJMPSXCLLNCM-UHFFFAOYSA-N | 257.33 | 1.011 | 0 | 10 | CDAE | null | CCOC(=O)CC(=O)COCCN1CCCCC1 | true | CCCC(C)CC(C)CCCCC1CCCCC1 | C1CCNCC1 | 257.33 | 67.367 | 1.0112 | 5 | 0 |
CN[C@](C)(CCCCN1CC[C@@H](N(C)C)[C@@H]1C)C(=O)O | 312,800,822 | KHPBZBVEJSVMTR-GZBFAFLISA-N | 285.432 | 1.244 | 0 | 10 | CDAE | null | CN[C@](C)(CCCCN1CC[C@@H](N(C)C)[C@@H]1C)C(=O)O | true | CCC(C)(CCCCC1CCC(C(C)C)C1C)C(C)C | C1CCNC1 | 285.432 | 82.0785 | 1.2438 | 4 | 2 |
COc1ccc(-n2nc(C)c(CN)c2N)cc1OC | 2,080,366,276 | HJGFKXNKDROPEN-UHFFFAOYSA-N | 262.313 | 1.239 | 0 | 10 | CDAE | null | COc1ccc(-n2nc(C)c(CN)c2N)cc1OC | true | CCC1CCC(C2CC(C)C(CC)C2C)CC1CC | c1ccc(-n2cccn2)cc1 | 262.313 | 73.7088 | 1.23882 | 6 | 2 |
CCn1cc(N[C@@H]2CO[C@]3(CCCNC3)C2)cn1 | 2,218,696,295 | YJWYRMLFOWQQRZ-WCQYABFASA-N | 250.346 | 1.226 | 0 | 10 | CDAE | null | CCn1cc(N[C@@H]2CO[C@]3(CCCNC3)C2)cn1 | true | CCC1CCC(CC2CCC3(CCCCC3)C2)C1 | c1n[nH]cc1NC1COC2(CCCNC2)C1 | 250.346 | 70.7154 | 1.226 | 5 | 2 |
C[C@@H](NS(=O)(=O)CCC(C)(C)C1CC1)C1(CN)CC1 | 717,910,103 | MLKMVJLAMNVHMJ-LLVKDONJSA-N | 288.457 | 1.86 | 0 | 10 | CDAE | null | C[C@@H](NS(=O)(=O)CCC(C)(C)C1CC1)C1(CN)CC1 | true | CCC1(C(C)CC(C)(C)CCC(C)(C)C2CC2)CC1 | O=S(=O)(CCCC1CC1)NCC1CC1 | 288.457 | 78.2279 | 1.8595 | 3 | 2 |
FC(F)CN(CCN[C@@H]1CCOC1)CC(F)F | 2,250,647,169 | WBNFCFPMALCTFE-MRVPVSSYSA-N | 258.259 | 1.197 | 0 | 10 | CDAE | null | FC(F)CN(CCN[C@@H]1CCOC1)CC(F)F | true | CC(C)CC(CCCC1CCCC1)CC(C)C | C1CCOC1 | 258.259 | 55.6747 | 1.1971 | 3 | 1 |
CO[C@H](CNC[C@H](F)C1CCOCC1)[C@@H]1CCCOC1 | 2,178,217,973 | HVJNENMYUYEUQT-QLFBSQMISA-N | 289.391 | 1.782 | 0 | 10 | CDAE | null | CO[C@H](CNC[C@H](F)C1CCOCC1)[C@@H]1CCCOC1 | true | CCC(CCCC(C)C1CCCCC1)C1CCCCC1 | C1COCC(CCNCCC2CCOCC2)C1 | 289.391 | 75.6487 | 1.7823 | 4 | 1 |
N[C@H](C1CCOCC1)[C@@H](O)[C@H]1[C@H]2CCCCC[C@H]21 | 2,048,522,743 | MFGMFNZAERGNSI-KHMAMNHCSA-N | 253.386 | 1.928 | 0 | 10 | CDAE | null | N[C@H](C1CCOCC1)[C@@H](O)[C@@H]1[C@@H]2CCCCC[C@@H]21 | false | CC(C1CCCCC1)C(C)C1C2CCCCCC21 | C1CCC2C(CC1)C2CCC1CCOCC1 | 253.386 | 71.0802 | 1.9275 | 3 | 2 |
CCc1ccc(CCC(=O)N[C@H]2COC[C@H]2CN)cc1 | 2,154,122,703 | DLAUWSXZQPNSCL-CABCVRRESA-N | 276.38 | 1.272 | 0 | 10 | CDAE | null | CCc1ccc(CCC(=O)N[C@H]2COC[C@H]2CN)cc1 | true | CCC1CCC(CCC(C)CC2CCCC2CC)CC1 | O=C(CCc1ccccc1)NC1CCOC1 | 276.38 | 79.4351 | 1.2715 | 3 | 2 |
CN1CC[C@H](C(=O)Nc2ccc3c(c2)CCN(C)C3=O)C1 | 618,087,424 | YNZBGANYSMHUJX-LBPRGKRZSA-N | 287.363 | 1.205 | 0 | 10 | CDAE | null | CN1CC[C@H](C(=O)Nc2ccc3c(c2)CCN(C)C3=O)C1 | true | CC1CCC(C(C)CC2CCC3C(CCC(C)C3C)C2)C1 | O=C1NCCc2cc(NC(=O)C3CCNC3)ccc21 | 287.363 | 81.3402 | 1.2049 | 3 | 1 |
C[C@@H]1CC[C@@H]([C@H](O)c2cncc3ncn(C)c23)NC1 | 2,090,063,143 | QGCIDAQBLUSWIA-OLUVUFQESA-N | 260.341 | 1.39 | 0 | 10 | CDAE | null | C[C@@H]1CC[C@@H]([C@H](O)c2cncc3ncn(C)c23)NC1 | true | CC1CCC(C(C)C2CCCC3CCC(C)C32)CC1 | c1nc2cncc(CC3CCCCN3)c2[nH]1 | 260.341 | 73.6575 | 1.3898 | 5 | 2 |
C[C@H]1O[C@@]2(CN3CCC(COCCO)CC3)CC[C@H]1C2 | 2,198,689,863 | VOHACWTYSIVDQV-KBMXLJTQSA-N | 283.412 | 1.665 | 0 | 10 | CDAE | null | C[C@H]1O[C@@]2(CN3CCC(COCCO)CC3)CC[C@H]1C2 | true | CCCCCC1CCC(CC23CCC(C2)C(C)C3)CC1 | C1CCN(CC23CCC(CO2)C3)CC1 | 283.412 | 77.6878 | 1.6649 | 4 | 1 |
Cc1nsc(CN(C)C(=O)C[C@@]2(N)CCSC2)n1 | 2,260,326,531 | IXJBBGONRUAACW-NSHDSACASA-N | 286.426 | 1.029 | 0 | 10 | CDAE | null | Cc1nsc(CN(C)C(=O)C[C@@]2(N)CCSC2)n1 | true | CC1CCC(CC(C)C(C)CC2(C)CCCC2)C1 | O=C(CC1CCSC1)NCc1ncns1 | 286.426 | 74.5974 | 1.02942 | 6 | 1 |
CN1[C@H]2CC[C@@H]1C[C@@H](CNC(=O)[C@@H]1CC(C)(C)CN1)C2 | 2,159,208,635 | MPNVTWPSYZYLDC-FQUUOJAGSA-N | 279.428 | 1.364 | 0 | 10 | CDAE | null | CN1[C@@H]2CC[C@H]1C[C@H](CNC(=O)[C@@H]1CC(C)(C)CN1)C2 | false | CC(CCC1CC2CCC(C1)C2C)C1CCC(C)(C)C1 | O=C(NCC1CC2CCC(C1)N2)C1CCCN1 | 279.428 | 80.4954 | 1.3635 | 3 | 2 |
Cc1nsc(C(=O)N2C[C@@H](O)CC23CCCCC3)c1N | 2,241,052,272 | QMWLWOSDTCYYRG-JTQLQIEISA-N | 295.408 | 1.943 | 0 | 10 | CDAE | null | Cc1nsc(C(=O)N2C[C@@H](O)CC23CCCCC3)c1N | true | CC1CC(C(C)C2CCC(C)C2C)C2(CCCCC2)C1 | O=C(c1ccns1)N1CCCC12CCCCC2 | 295.408 | 78.7397 | 1.94342 | 5 | 2 |
CN[C@@H](C)c1n[nH]c(=NC2CC3(CC(F)C3)C2)o1 | 2,254,516,793 | MURSNQALRDDUPE-OXNNPCHQSA-N | 254.309 | 1.465 | 0 | 10 | CDAE | null | CN[C@@H](C)c1n[nH]c(=NC2CC3(CC(F)C3)C2)o1 | true | CCC(C)C1CCC(CC2CC3(CC(C)C3)C2)C1 | c1n[nH]c(=NC2CC3(CCC3)C2)o1 | 254.309 | 63.4764 | 1.4645 | 4 | 2 |
CCN[C@H](C[C@@H]1C[C@H]1F)[C@@H](O)c1c(CC)cnn1C | 2,131,815,526 | XZRARJSUSBAWQW-FMCLSXCISA-N | 269.364 | 1.742 | 0 | 10 | CDAE | null | CCN[C@H](C[C@@H]1C[C@H]1F)[C@@H](O)c1c(CC)cnn1C | true | CCCC(CC1CC1C)C(C)C1C(C)CCC1CC | c1cc(CCCC2CC2)[nH]n1 | 269.364 | 72.6305 | 1.7421 | 4 | 2 |
CCC=C1CN(C(=O)[C@@H]2C(F)(F)C23CC(N)C3)C1 | 2,085,961,846 | RPDQDUPCIJDIJS-YZRBJQDESA-N | 256.296 | 1.538 | 0 | 10 | CDAE | null | CCC=C1CN(C(=O)[C@@H]2C(F)(F)C23CC(N)C3)C1 | true | CCCC1CC(C(C)C2C(C)(C)C23CC(C)C3)C1 | C=C1CN(C(=O)C2CC23CCC3)C1 | 256.296 | 63.0334 | 1.5376 | 2 | 1 |
CC(C)(C)Oc1cc([C@H](O)[C@@H]2C[C@@H]2[C@H]2C[C@H]2N)ncn1 | 2,174,196,256 | MCQCEGLLPHQSQQ-GOBQNSBTSA-N | 277.368 | 1.671 | 0 | 10 | CDAE | null | CC(C)(C)Oc1cc([C@H](O)[C@@H]2C[C@@H]2[C@H]2C[C@H]2N)ncn1 | true | CC1CC1C1CC1C(C)C1CCCC(CC(C)(C)C)C1 | c1cc(CC2CC2C2CC2)ncn1 | 277.368 | 75.0522 | 1.6706 | 5 | 2 |
CCO[C@H]1CN(c2cc(C)nc(C)c2)C[C@H]1C(=O)O | 690,109,566 | HVDZFAAGWQQHMX-OLZOCXBDSA-N | 264.325 | 1.624 | 0 | 10 | CDAE | null | CCO[C@H]1CN(c2cc(C)nc(C)c2)C[C@H]1C(=O)O | true | CCCC1CC(C2CC(C)CC(C)C2)CC1C(C)C | c1cc(N2CCCC2)ccn1 | 264.325 | 72.4638 | 1.62434 | 4 | 1 |
CO[C@H]1CC[C@H]1CCN1[C@H]2COC[C@H]1CC(O)C2 | 2,257,966,251 | WCRNEHKEHXAQFH-SFTQSGBHSA-N | 255.358 | 1.026 | 0 | 10 | CDAE | null | CO[C@H]1CC[C@H]1CCN1[C@H]2COC[C@H]1CC(O)C2 | true | CCC1CCC1CCC1C2CCCC1CC(C)C2 | C1CC(CCN2C3CCCC2COC3)C1 | 255.358 | 68.4798 | 1.0256 | 4 | 1 |
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