smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@]12CN(CC#CC[N@H+]3C[C@]4(C)C(=O)NC(=O)[C@]4(C)C3)C[C@@]1(C)C(=O)NC2=O ZINC000639945321 1075808527 /nfs/dbraw/zinc/80/85/27/1075808527.db2.gz USVWPHGZTFKEKD-FGYAAKKASA-N 1 3 386.452 -1.041 20 30 GAEDHO C[C@]12CN(CC#CC[N@@H+]3C[C@]4(C)C(=O)NC(=O)[C@]4(C)C3)C[C@@]1(C)C(=O)NC2=O ZINC000639945321 1075808525 /nfs/dbraw/zinc/80/85/25/1075808525.db2.gz USVWPHGZTFKEKD-FGYAAKKASA-N 1 3 386.452 -1.041 20 30 GAEDHO C[C@]12CN(CC#CC[NH+]3C[C@]4(C)C(=O)NC(=O)[C@@]4(C)C3)C[C@]1(C)C(=O)NC2=O ZINC000639945322 1075808555 /nfs/dbraw/zinc/80/85/55/1075808555.db2.gz USVWPHGZTFKEKD-UAFMIMERSA-N 1 3 386.452 -1.041 20 30 GAEDHO C[C@]12C[NH+](CC#CCN3C[C@]4(C)C(=O)NC(=O)[C@]4(C)C3)C[C@]1(C)C(=O)NC2=O ZINC000639945323 1075808429 /nfs/dbraw/zinc/80/84/29/1075808429.db2.gz USVWPHGZTFKEKD-WTGUMLROSA-N 1 3 386.452 -1.041 20 30 GAEDHO C[C@]12CN(CC#CC[N@H+]3C[C@]4(C)C(=O)NC(=O)[C@]4(C)C3)C[C@]1(C)C(=O)NC2=O ZINC000639945323 1075808424 /nfs/dbraw/zinc/80/84/24/1075808424.db2.gz USVWPHGZTFKEKD-WTGUMLROSA-N 1 3 386.452 -1.041 20 30 GAEDHO C[C@]12CN(CC#CC[N@@H+]3C[C@]4(C)C(=O)NC(=O)[C@]4(C)C3)C[C@]1(C)C(=O)NC2=O ZINC000639945323 1075808417 /nfs/dbraw/zinc/80/84/17/1075808417.db2.gz USVWPHGZTFKEKD-WTGUMLROSA-N 1 3 386.452 -1.041 20 30 GAEDHO C[C@]12C[NH+](CC#CCN3C[C@@]4(C)C(=O)NC(=O)[C@]4(C)C3)C[C@]1(C)C(=O)NC2=O ZINC000639945324 1074285145 /nfs/dbraw/zinc/28/51/45/1074285145.db2.gz USVWPHGZTFKEKD-XLLXOSNRSA-N 1 3 386.452 -1.041 20 30 GAEDHO C[C@]12CN(CC#CC[NH+]3C[C@@]4(C)C(=O)NC(=O)[C@]4(C)C3)C[C@]1(C)C(=O)NC2=O ZINC000639945324 1074285142 /nfs/dbraw/zinc/28/51/42/1074285142.db2.gz USVWPHGZTFKEKD-XLLXOSNRSA-N 1 3 386.452 -1.041 20 30 GAEDHO C#CCNc1nc(NCCN2CC[C@@H](O)C2)nc(NCC[N@H+]2CC[C@@H](O)C2)n1 ZINC000858812196 1075456425 /nfs/dbraw/zinc/45/64/25/1075456425.db2.gz LYGSCFUCSSCTFZ-HUUCEWRRSA-N 1 3 390.492 -1.126 20 30 GAEDHO C#CCNc1nc(NCCN2CC[C@@H](O)C2)nc(NCC[N@@H+]2CC[C@@H](O)C2)n1 ZINC000858812196 1075456421 /nfs/dbraw/zinc/45/64/21/1075456421.db2.gz LYGSCFUCSSCTFZ-HUUCEWRRSA-N 1 3 390.492 -1.126 20 30 GAEDHO C#CCNc1nc(NCCN2CC[C@H](O)C2)nc(NCC[N@H+]2CC[C@H](O)C2)n1 ZINC000858868548 1075456397 /nfs/dbraw/zinc/45/63/97/1075456397.db2.gz LYGSCFUCSSCTFZ-GJZGRUSLSA-N 1 3 390.492 -1.126 20 30 GAEDHO C#CCNc1nc(NCCN2CC[C@H](O)C2)nc(NCC[N@@H+]2CC[C@H](O)C2)n1 ZINC000858868548 1075456393 /nfs/dbraw/zinc/45/63/93/1075456393.db2.gz LYGSCFUCSSCTFZ-GJZGRUSLSA-N 1 3 390.492 -1.126 20 30 GAEDHO C=C1[C@H](C(=O)N2CCN3C[C@H](O)C[C@H]3C2)[C@H]1C(=O)N1CC[N@H+]2C[C@H](O)C[C@H]2C1 ZINC000912054369 1074494554 /nfs/dbraw/zinc/49/45/54/1074494554.db2.gz LIBNANOFPQMGBG-ARAZSQDJSA-N 1 3 390.484 -1.657 20 30 GAEDHO C=C1[C@H](C(=O)N2CCN3C[C@H](O)C[C@H]3C2)[C@H]1C(=O)N1CC[N@@H+]2C[C@H](O)C[C@H]2C1 ZINC000912054369 1074494551 /nfs/dbraw/zinc/49/45/51/1074494551.db2.gz LIBNANOFPQMGBG-ARAZSQDJSA-N 1 3 390.484 -1.657 20 30 GAEDHO C=C1[C@@H](C(=O)N2CCN3C[C@H](O)C[C@H]3C2)[C@@H]1C(=O)N1CC[N@H+]2C[C@H](O)C[C@H]2C1 ZINC000912054373 1074494590 /nfs/dbraw/zinc/49/45/90/1074494590.db2.gz LIBNANOFPQMGBG-DWMDIXPDSA-N 1 3 390.484 -1.657 20 30 GAEDHO C=C1[C@@H](C(=O)N2CCN3C[C@H](O)C[C@H]3C2)[C@@H]1C(=O)N1CC[N@@H+]2C[C@H](O)C[C@H]2C1 ZINC000912054373 1074494588 /nfs/dbraw/zinc/49/45/88/1074494588.db2.gz LIBNANOFPQMGBG-DWMDIXPDSA-N 1 3 390.484 -1.657 20 30 GAEDHO CS(=O)(=O)O[C@H]1CN[C@H](C(=O)N2Cc3ncnn3C3(CC[NH2+]CC3)C2)C1 ZINC001158277912 1073932958 /nfs/dbraw/zinc/93/29/58/1073932958.db2.gz XHFRXEKLPPHKKM-NEPJUHHUSA-N 1 3 384.462 -1.594 20 30 GAEDHO CCOC(=O)[C@@H]1C[C@H]2C[NH2+]C[C@H]2N1C(=O)[C@@H]1C[C@@H](OS(C)(=O)=O)CN1 ZINC001158497789 1073934210 /nfs/dbraw/zinc/93/42/10/1073934210.db2.gz HZDNMEXHWVHERI-FPYNETTCSA-N 1 3 375.447 -1.555 20 30 GAEDHO CCOC(=O)[C@]12CN(C(=O)[C@@H]3C[C@@H](OS(C)(=O)=O)CN3)C[C@H]1C[NH2+]CC2 ZINC001160813455 1073981198 /nfs/dbraw/zinc/98/11/98/1073981198.db2.gz ZEGFWWIWVMTACQ-NFFDBFGFSA-N 1 3 389.474 -1.306 20 30 GAEDHO COC(=O)[C@@]12CC[NH2+][C@@H]1CN(C(=O)[C@@H]1C[C@@H](OS(C)(=O)=O)CN1)CC2 ZINC001161479391 1073989512 /nfs/dbraw/zinc/98/95/12/1073989512.db2.gz KOYYDOPXPQRKQY-NWJSVONSSA-N 1 3 375.447 -1.553 20 30 GAEDHO COC(=O)[C@@]12CC[NH2+][C@H]1CN(C(=O)[C@@H]1C[C@@H](OS(C)(=O)=O)CN1)CC2 ZINC001161479392 1073989526 /nfs/dbraw/zinc/98/95/26/1073989526.db2.gz KOYYDOPXPQRKQY-OXJKWZBOSA-N 1 3 375.447 -1.553 20 30 GAEDHO COC(=O)[C@]12CC[NH2+][C@H]1CN(C(=O)[C@@H]1C[C@@H](OS(C)(=O)=O)CN1)CC2 ZINC001161479393 1073990115 /nfs/dbraw/zinc/99/01/15/1073990115.db2.gz KOYYDOPXPQRKQY-YXMPFFBPSA-N 1 3 375.447 -1.553 20 30 GAEDHO COC(=O)[C@]12CC[NH2+][C@@H]1CN(C(=O)[C@@H]1C[C@@H](OS(C)(=O)=O)CN1)CC2 ZINC001161479394 1073990156 /nfs/dbraw/zinc/99/01/56/1073990156.db2.gz KOYYDOPXPQRKQY-ZAZJYDDPSA-N 1 3 375.447 -1.553 20 30 GAEDHO CS(=O)(=O)O[C@H]1CN[C@H](C(=O)NC[C@@H]2CO[C@@]3(C2)C[NH2+]CCOC3)C1 ZINC001219839239 1074037233 /nfs/dbraw/zinc/03/72/33/1074037233.db2.gz YJVDBGZKJVIKMN-CXTNEJHOSA-N 1 3 377.463 -1.796 20 30 GAEDHO CS(=O)(=O)O[C@H]1CN[C@H](C(=O)NC[C@@H]2CO[C@]3(C2)C[NH2+]CCOC3)C1 ZINC001219839244 1074037347 /nfs/dbraw/zinc/03/73/47/1074037347.db2.gz YJVDBGZKJVIKMN-GUIRCDHDSA-N 1 3 377.463 -1.796 20 30 GAEDHO CS(=O)(=O)O[C@H]1CN[C@H](C(=O)NC[C@H]2CO[C@]3(C2)C[NH2+]CCOC3)C1 ZINC001219839245 1074037255 /nfs/dbraw/zinc/03/72/55/1074037255.db2.gz YJVDBGZKJVIKMN-SFDCQRBFSA-N 1 3 377.463 -1.796 20 30 GAEDHO CS(=O)(=O)O[C@H]1CN[C@H](C(=O)NC[C@H]2CO[C@@]3(C2)C[NH2+]CCOC3)C1 ZINC001219839247 1074037114 /nfs/dbraw/zinc/03/71/14/1074037114.db2.gz YJVDBGZKJVIKMN-XFMPKHEZSA-N 1 3 377.463 -1.796 20 30 GAEDHO C=C(CNC(=O)[C@@H]1CN2CCN1C[C@@H]2C)CNC(=O)[C@@H]1C[N@H+]2CCN1C[C@@H]2C ZINC001263864723 1074268443 /nfs/dbraw/zinc/26/84/43/1074268443.db2.gz MAURTSHPWHIOHE-XSLAGTTESA-N 1 3 390.532 -1.448 20 30 GAEDHO C=C(CNC(=O)[C@@H]1CN2CCN1C[C@@H]2C)CNC(=O)[C@@H]1C[N@@H+]2CCN1C[C@@H]2C ZINC001263864723 1074268437 /nfs/dbraw/zinc/26/84/37/1074268437.db2.gz MAURTSHPWHIOHE-XSLAGTTESA-N 1 3 390.532 -1.448 20 30 GAEDHO C[C@@H]1CN2CCN1C[C@@H]2C(=O)NCC#CCNC(=O)[C@H]1C[N@H+]2CCN1C[C@H]2C ZINC001346531192 1075151031 /nfs/dbraw/zinc/15/10/31/1075151031.db2.gz MZXBUZHDPCKWNG-BRSBDYLESA-N 1 3 388.516 -2.001 20 30 GAEDHO C[C@@H]1CN2CCN1C[C@@H]2C(=O)NCC#CCNC(=O)[C@H]1C[N@@H+]2CCN1C[C@H]2C ZINC001346531192 1075151028 /nfs/dbraw/zinc/15/10/28/1075151028.db2.gz MZXBUZHDPCKWNG-BRSBDYLESA-N 1 3 388.516 -2.001 20 30 GAEDHO