smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(CC(=O)NCCC[NH+]1CCN(c2cc[nH+]cc2)CC1)S(=O)(=O)c1ccc(C#N)cc1 ZINC000500055526 1067980094 /nfs/dbraw/zinc/98/00/94/1067980094.db2.gz UVEPAJGKFJOPMO-UHFFFAOYSA-N 2 0 456.572 0.902 20 30 JCEDRP N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C[NH+]2CCC(CC[NH+]3CCOCC3)CC2)CC1 ZINC000513819849 1068513707 /nfs/dbraw/zinc/51/37/07/1068513707.db2.gz FFWIPYNTSNLZIZ-UHFFFAOYSA-N 2 0 489.642 0.825 20 30 JCEDRP N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C[NH+]2CCC(C[NH+]3CCOCC3)CC2)CC1 ZINC000603851921 1067711413 /nfs/dbraw/zinc/71/14/13/1067711413.db2.gz BRGNUGYHPCEAEX-UHFFFAOYSA-N 2 0 475.615 0.435 20 30 JCEDRP O=C(CC/N=C1/NS(=O)(=O)c2ccccc21)NCCC[NH+]1CCN(c2cc[nH+]cc2)CC1 ZINC000748286341 1070790015 /nfs/dbraw/zinc/79/00/15/1070790015.db2.gz BMHMUBXJRFRUPY-UHFFFAOYSA-N 2 0 456.572 0.839 20 30 JCEDRP C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NCCC[NH+]1CCN(c2cc[nH+]cc2)CC1 ZINC001142612876 1070165503 /nfs/dbraw/zinc/16/55/03/1070165503.db2.gz FDSWBOONVMXCOP-GOSISDBHSA-N 2 0 456.572 0.949 20 30 JCEDRP C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NCCC[NH+]1CCN(c2cc[nH+]cc2)CC1 ZINC001142612877 1070165625 /nfs/dbraw/zinc/16/56/25/1070165625.db2.gz FDSWBOONVMXCOP-SFHVURJKSA-N 2 0 456.572 0.949 20 30 JCEDRP C[C@@H](Cc1cccc(C#N)c1)NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC001171203449 1070440910 /nfs/dbraw/zinc/44/09/10/1070440910.db2.gz MIHGZGRSDKRWFK-HSQYWUDLSA-N 2 0 463.586 0.924 20 30 JCEDRP C[C@H](Cc1cccc(C#N)c1)NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC001171203452 1070439889 /nfs/dbraw/zinc/43/98/89/1070439889.db2.gz MIHGZGRSDKRWFK-WTNAPCKOSA-N 2 0 463.586 0.924 20 30 JCEDRP C[C@@H](Cc1ccc(C#N)cc1)NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC001172310037 1068246594 /nfs/dbraw/zinc/24/65/94/1068246594.db2.gz ZQJRGCZLCXCYNS-HSQYWUDLSA-N 2 0 463.586 0.924 20 30 JCEDRP C[C@H](Cc1ccc(C#N)cc1)NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC001172310042 1068246519 /nfs/dbraw/zinc/24/65/19/1068246519.db2.gz ZQJRGCZLCXCYNS-WTNAPCKOSA-N 2 0 463.586 0.924 20 30 JCEDRP C[C@H](CCCC#N)[NH2+]CCOCCOCCOCCOCCOCCOCCOCC[NH3+] ZINC001172486255 1068248834 /nfs/dbraw/zinc/24/88/34/1068248834.db2.gz AOIHPZCLYSITCO-JOCHJYFZSA-N 2 0 463.616 0.733 20 30 JCEDRP C[C@@H](CCCC#N)[NH2+]CCOCCOCCOCCOCCOCCOCCOCC[NH3+] ZINC001172486259 1068248951 /nfs/dbraw/zinc/24/89/51/1068248951.db2.gz AOIHPZCLYSITCO-QFIPXVFZSA-N 2 0 463.616 0.733 20 30 JCEDRP CC(C)(C)OC(=O)N1CC[C@@H]([NH2+]CCOCCOCCOCCOCCOCC[NH3+])C[C@H]1C#N ZINC001172987164 1068261384 /nfs/dbraw/zinc/26/13/84/1068261384.db2.gz WWCWMNMTUWFASB-RTWAWAEBSA-N 2 0 488.626 0.909 20 30 JCEDRP CC(C)(C)OC(=O)N1CC[C@H]([NH2+]CCOCCOCCOCCOCCOCC[NH3+])C[C@H]1C#N ZINC001172987171 1068261370 /nfs/dbraw/zinc/26/13/70/1068261370.db2.gz WWCWMNMTUWFASB-SFTDATJTSA-N 2 0 488.626 0.909 20 30 JCEDRP C=CCOC1CCC(NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)N[C@@H](Cc2ccccc2)C(N)=O)CC1 ZINC001173319278 1068268274 /nfs/dbraw/zinc/26/82/74/1068268274.db2.gz CHEYTPFLKMKQKE-JSRAGOMMSA-N 2 0 458.607 0.934 20 30 JCEDRP N#Cc1ccc(C(=O)N2CCC([NH2+]CCOCCOCCOCCOCCOCC[NH3+])CC2)cc1 ZINC001173425887 1068269481 /nfs/dbraw/zinc/26/94/81/1068269481.db2.gz GLJPHNMPFDFQSF-UHFFFAOYSA-N 2 0 492.617 0.794 20 30 JCEDRP CC[NH+](CC)CCN(C(N)=[NH2+])C(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C ZINC001182985302 1068807752 /nfs/dbraw/zinc/80/77/52/1068807752.db2.gz XVDSMWSWYSENPV-BZSNNMDCSA-N 2 0 454.616 0.511 20 30 JCEDRP CC[NH+](CC)CCN(C(N)=[NH2+])C(=O)[C@H]1O[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)NCCC(C)C ZINC001182985309 1068807918 /nfs/dbraw/zinc/80/79/18/1068807918.db2.gz XVDSMWSWYSENPV-SQNIBIBYSA-N 2 0 454.616 0.511 20 30 JCEDRP N#CCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(CCCC[NH3+])C(N)=[NH2+] ZINC001186696407 1069182821 /nfs/dbraw/zinc/18/28/21/1069182821.db2.gz ICPBFUNPCJBHEK-VXKWHMMOSA-N 2 0 491.596 0.816 20 30 JCEDRP