smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(C)c1ccc([C@H](c2nnnn2C2CCCC2)[N@@H+]2CCc3ccccc3C2)cc1 ZINC000020120984 560880593 /nfs/dbraw/zinc/88/05/93/560880593.db2.gz QOPXLHFXIYSMDN-HSZRJFAPSA-N 1 2 402.546 4.002 40 10 HICBLO CN(C)c1ccc([C@H](c2nnnn2C2CCCC2)[N@H+]2CCc3ccccc3C2)cc1 ZINC000020120984 560880594 /nfs/dbraw/zinc/88/05/94/560880594.db2.gz QOPXLHFXIYSMDN-HSZRJFAPSA-N 1 2 402.546 4.002 40 10 HICBLO Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2C)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000222743024 568525378 /nfs/dbraw/zinc/52/53/78/568525378.db2.gz PKYRMAFLPODTFD-FCHUYYIVSA-N 1 2 405.571 4.157 40 10 HICBLO Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2C)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000222743087 568525342 /nfs/dbraw/zinc/52/53/42/568525342.db2.gz PKYRMAFLPODTFD-VXKWHMMOSA-N 1 2 405.571 4.157 40 10 HICBLO Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2C)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000222742884 568525353 /nfs/dbraw/zinc/52/53/53/568525353.db2.gz PKYRMAFLPODTFD-FGZHOGPDSA-N 1 2 405.571 4.157 40 10 HICBLO CCOc1ccc(C(=O)NCCC[N@H+](CC)c2ccc(OC)cc2)cc1OCC ZINC000225067241 568612267 /nfs/dbraw/zinc/61/22/67/568612267.db2.gz FMGFDIXTPONJAQ-UHFFFAOYSA-N 1 2 400.519 4.139 40 10 HICBLO CCOc1ccc(C(=O)NCCC[N@@H+](CC)c2ccc(OC)cc2)cc1OCC ZINC000225067241 568612269 /nfs/dbraw/zinc/61/22/69/568612269.db2.gz FMGFDIXTPONJAQ-UHFFFAOYSA-N 1 2 400.519 4.139 40 10 HICBLO CC[N@H+](CCCNC(=S)Nc1ccc(N2CCCC2=O)cc1)c1ccc(C)cc1 ZINC000225734500 568669083 /nfs/dbraw/zinc/66/90/83/568669083.db2.gz XNNNFQSVDZNISD-UHFFFAOYSA-N 1 2 410.587 4.325 40 10 HICBLO CC[N@@H+](CCCNC(=S)Nc1ccc(N2CCCC2=O)cc1)c1ccc(C)cc1 ZINC000225734500 568669087 /nfs/dbraw/zinc/66/90/87/568669087.db2.gz XNNNFQSVDZNISD-UHFFFAOYSA-N 1 2 410.587 4.325 40 10 HICBLO CN(C)c1ccc([C@@H](c2nnnn2C2CCCC2)[N@@H+]2CCc3ccccc3C2)cc1 ZINC000020120986 560880625 /nfs/dbraw/zinc/88/06/25/560880625.db2.gz QOPXLHFXIYSMDN-QHCPKHFHSA-N 1 2 402.546 4.002 40 10 HICBLO CN(C)c1ccc([C@@H](c2nnnn2C2CCCC2)[N@H+]2CCc3ccccc3C2)cc1 ZINC000020120986 560880626 /nfs/dbraw/zinc/88/06/26/560880626.db2.gz QOPXLHFXIYSMDN-QHCPKHFHSA-N 1 2 402.546 4.002 40 10 HICBLO C[C@@H](NC(=O)c1cccc(C[NH+]2CCOCC2)c1)c1ccc(N2CCC(C)CC2)cc1 ZINC000219246212 568488447 /nfs/dbraw/zinc/48/84/47/568488447.db2.gz PRXXGHRUHKCDFK-OAQYLSRUSA-N 1 2 421.585 4.246 40 10 HICBLO C[C@@H](NC(=O)c1cccc(C[NH+]2CCOCC2)c1)c1ccc(N2CCC[C@@H](C)C2)cc1 ZINC000219246385 568488516 /nfs/dbraw/zinc/48/85/16/568488516.db2.gz JYVFKMBLCPYWMC-NHCUHLMSSA-N 1 2 421.585 4.246 40 10 HICBLO Cc1ccc(Cl)cc1N1CC[NH+](Cc2c(O)cc(C)c3c(C)cc(=O)oc23)CC1 ZINC000020898249 571314875 /nfs/dbraw/zinc/31/48/75/571314875.db2.gz GXCSMPRDKCATOZ-UHFFFAOYSA-N 1 2 412.917 4.399 40 10 HICBLO COc1ccc([N@H+](C)CCCNC(=O)c2cc(Br)ccc2Cl)cc1 ZINC000225075943 568612668 /nfs/dbraw/zinc/61/26/68/568612668.db2.gz AOVJSSLXFKKYCK-UHFFFAOYSA-N 1 2 411.727 4.367 40 10 HICBLO COc1ccc([N@@H+](C)CCCNC(=O)c2cc(Br)ccc2Cl)cc1 ZINC000225075943 568612670 /nfs/dbraw/zinc/61/26/70/568612670.db2.gz AOVJSSLXFKKYCK-UHFFFAOYSA-N 1 2 411.727 4.367 40 10 HICBLO C[C@@H](NC(=O)c1cccc(C[NH+]2CCOCC2)c1)c1ccc(N2CCC[C@H](C)C2)cc1 ZINC000260577732 560869997 /nfs/dbraw/zinc/86/99/97/560869997.db2.gz JYVFKMBLCPYWMC-LEWJYISDSA-N 1 2 421.585 4.246 40 10 HICBLO COCCCN1C(=O)S/C(=C/c2cc(C)n(-c3ccc([NH+](C)C)cc3)c2C)C1=O ZINC000409243782 560702819 /nfs/dbraw/zinc/70/28/19/560702819.db2.gz UBQQWFHYDYBBMA-XSFVSMFZSA-N 1 2 413.543 4.233 40 10 HICBLO O=C1/C(=C\c2ccccc2Br)SC(=S)N1CNc1cccc[nH+]1 ZINC000018996450 558836536 /nfs/dbraw/zinc/83/65/36/558836536.db2.gz JNOAFFFKGLBUKJ-UKTHLTGXSA-N 1 2 406.330 4.115 40 10 HICBLO Cc1ccc(-c2noc([C@@H]3Cc4[nH+]c[nH]c4CN3Cc3ccc(N(C)C)cc3)n2)cc1 ZINC000015675554 291267885 /nfs/dbraw/zinc/26/78/85/291267885.db2.gz JIHXLAPOOAUOOW-QFIPXVFZSA-N 1 2 414.513 4.134 40 10 biogenic,in-vitro HICBLO C[NH+](C)c1ccc(-n2cccc2C=C2C(=O)NC(=O)N(c3cccc(F)c3)C2=O)cc1 ZINC000096483490 568721593 /nfs/dbraw/zinc/72/15/93/568721593.db2.gz JALDXYGRCHIKQP-XSFVSMFZSA-N 1 2 418.428 4.189 40 10 HICBLO C[C@H](NC(=O)c1cccc(C[NH+]2CCOCC2)c1)c1ccc(N2CCC(C)CC2)cc1 ZINC000219246292 568488540 /nfs/dbraw/zinc/48/85/40/568488540.db2.gz PRXXGHRUHKCDFK-NRFANRHFSA-N 1 2 421.585 4.246 40 10 HICBLO Oc1c([C@H](c2ccccn2)N2CC[NH+](Cc3ccccc3)CC2)ccc2cccnc21 ZINC000020192749 558344795 /nfs/dbraw/zinc/34/47/95/558344795.db2.gz YGYWNPWQAYZHAS-RUZDIDTESA-N 1 2 410.521 4.243 40 10 HICBLO COc1ccc(N2CC[NH+](CC(=O)n3c4ccccc4c4c3CC[C@@H](C)C4)CC2)cc1 ZINC000017091168 560865913 /nfs/dbraw/zinc/86/59/13/560865913.db2.gz DENOUWRRXBCDLO-LJQANCHMSA-N 1 2 417.553 4.237 40 10 HICBLO Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2C)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000222742948 568525355 /nfs/dbraw/zinc/52/53/55/568525355.db2.gz PKYRMAFLPODTFD-YADHBBJMSA-N 1 2 405.571 4.157 40 10 HICBLO C[C@H](NC(=O)c1cccc(C[NH+]2CCOCC2)c1)c1ccc(N2CCC[C@@H](C)C2)cc1 ZINC000219246457 568488418 /nfs/dbraw/zinc/48/84/18/568488418.db2.gz JYVFKMBLCPYWMC-RTWAWAEBSA-N 1 2 421.585 4.246 40 10 HICBLO CC[N@H+](CCCNC(=S)Nc1cccc(N2CCCC2=O)c1)c1ccc(C)cc1 ZINC000225734938 568669348 /nfs/dbraw/zinc/66/93/48/568669348.db2.gz MOXXWNLSCRFQPY-UHFFFAOYSA-N 1 2 410.587 4.325 40 10 HICBLO CC[N@@H+](CCCNC(=S)Nc1cccc(N2CCCC2=O)c1)c1ccc(C)cc1 ZINC000225734938 568669351 /nfs/dbraw/zinc/66/93/51/568669351.db2.gz MOXXWNLSCRFQPY-UHFFFAOYSA-N 1 2 410.587 4.325 40 10 HICBLO COc1ccc(N2CC[NH+](CC(=O)n3c4ccccc4c4c3CC[C@H](C)C4)CC2)cc1 ZINC000017091169 560865884 /nfs/dbraw/zinc/86/58/84/560865884.db2.gz DENOUWRRXBCDLO-IBGZPJMESA-N 1 2 417.553 4.237 40 10 HICBLO C[C@H](NC(=O)c1cccc(C[NH+]2CCOCC2)c1)c1ccc(N2CCC[C@H](C)C2)cc1 ZINC000260577739 560869993 /nfs/dbraw/zinc/86/99/93/560869993.db2.gz JYVFKMBLCPYWMC-SFTDATJTSA-N 1 2 421.585 4.246 40 10 HICBLO Oc1c([C@@H](c2ccccn2)N2CC[NH+](Cc3ccccc3)CC2)ccc2cccnc21 ZINC000020192751 558344788 /nfs/dbraw/zinc/34/47/88/558344788.db2.gz YGYWNPWQAYZHAS-VWLOTQADSA-N 1 2 410.521 4.243 40 10 HICBLO CS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc([N+](=O)[O-])ccc32)cc1 ZINC000004809429 557599749 /nfs/dbraw/zinc/59/97/49/557599749.db2.gz AKDHPSNXWWAJMI-UHFFFAOYSA-N 1 2 408.439 4.411 40 10 HICBLO Cc1cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000409239516 560699759 /nfs/dbraw/zinc/69/97/59/560699759.db2.gz NNAYEIJZTYIORS-HZHRSRAPSA-N 1 2 414.509 4.253 40 10 HICBLO