smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000026577434 561801565 /nfs/dbraw/zinc/80/15/65/561801565.db2.gz FZMMHTRNAWCOMM-ORYMTKCHSA-N 2 2 727.871 0.587 1 30 KCEFLP CCCCC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000026577434 561801563 /nfs/dbraw/zinc/80/15/63/561801563.db2.gz FZMMHTRNAWCOMM-ORYMTKCHSA-N 2 2 727.871 0.587 1 30 KCEFLP CC(C)(C)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000026577715 561802161 /nfs/dbraw/zinc/80/21/61/561802161.db2.gz XCXOPMSFLOPCFL-KRCBVYEFSA-N 2 2 727.871 0.443 1 30 KCEFLP CC(C)(C)C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000026577715 561802159 /nfs/dbraw/zinc/80/21/59/561802159.db2.gz XCXOPMSFLOPCFL-KRCBVYEFSA-N 2 2 727.871 0.443 1 30 KCEFLP CC(C)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000026579286 561804464 /nfs/dbraw/zinc/80/44/64/561804464.db2.gz LWRUHFMBKCOVAZ-KRCBVYEFSA-N 2 2 713.844 0.053 1 30 KCEFLP CC(C)C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000026579286 561804463 /nfs/dbraw/zinc/80/44/63/561804463.db2.gz LWRUHFMBKCOVAZ-KRCBVYEFSA-N 2 2 713.844 0.053 1 30 KCEFLP CCCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000026579287 561804471 /nfs/dbraw/zinc/80/44/71/561804471.db2.gz NAEZHDBXDQXCIQ-KRCBVYEFSA-N 2 2 713.844 0.197 1 30 KCEFLP CCCC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000026579287 561804470 /nfs/dbraw/zinc/80/44/70/561804470.db2.gz NAEZHDBXDQXCIQ-KRCBVYEFSA-N 2 2 713.844 0.197 1 30 KCEFLP CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](Cc1cccc2ccccc21)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000026830890 561822901 /nfs/dbraw/zinc/82/29/01/561822901.db2.gz ZJZJSTFJNWUUAH-YRCZKMHPSA-N 2 2 735.850 0.570 1 30 KCEFLP CC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](Cc1cccc2ccccc21)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000026830890 561822900 /nfs/dbraw/zinc/82/29/00/561822900.db2.gz ZJZJSTFJNWUUAH-YRCZKMHPSA-N 2 2 735.850 0.570 1 30 KCEFLP CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000026834920 561823976 /nfs/dbraw/zinc/82/39/76/561823976.db2.gz OHBCPCNJWIQQPW-SSNHPIBPSA-N 2 2 735.850 0.570 1 30 KCEFLP CC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000026834920 561823973 /nfs/dbraw/zinc/82/39/73/561823973.db2.gz OHBCPCNJWIQQPW-SSNHPIBPSA-N 2 2 735.850 0.570 1 30 KCEFLP CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000026834924 561824007 /nfs/dbraw/zinc/82/40/07/561824007.db2.gz OHBCPCNJWIQQPW-YRCZKMHPSA-N 2 2 735.850 0.570 1 30 KCEFLP CC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000026834924 561824006 /nfs/dbraw/zinc/82/40/06/561824006.db2.gz OHBCPCNJWIQQPW-YRCZKMHPSA-N 2 2 735.850 0.570 1 30 KCEFLP CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@H](Cc1cccc2ccccc21)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000026839011 561825254 /nfs/dbraw/zinc/82/52/54/561825254.db2.gz ZJZJSTFJNWUUAH-SSNHPIBPSA-N 2 2 735.850 0.570 1 30 KCEFLP CC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@H](Cc1cccc2ccccc21)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000026839011 561825252 /nfs/dbraw/zinc/82/52/52/561825252.db2.gz ZJZJSTFJNWUUAH-SSNHPIBPSA-N 2 2 735.850 0.570 1 30 KCEFLP CC(=O)N(CCc1c[nH]c[nH+]1)CC(=O)N(CC(=O)N(CCCNC(N)=[NH2+])CC(=O)N(CCc1c[nH]c2ccccc12)CC(N)=O)Cc1ccccc1 ZINC000027521450 561864044 /nfs/dbraw/zinc/86/40/44/561864044.db2.gz LKZLTUVQBBWFAN-UHFFFAOYSA-N 2 2 713.844 0.360 1 30 KCEFLP CC(=O)N(CCc1c[nH+]c[nH]1)CC(=O)N(CC(=O)N(CCCNC(N)=[NH2+])CC(=O)N(CCc1c[nH]c2ccccc12)CC(N)=O)Cc1ccccc1 ZINC000027521450 561864042 /nfs/dbraw/zinc/86/40/42/561864042.db2.gz LKZLTUVQBBWFAN-UHFFFAOYSA-N 2 2 713.844 0.360 1 30 KCEFLP NS(=O)(=O)c1cccc([C@H]([NH3+])[C@@H](S)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c[nH+]2)C(=O)NCc2ccccc2)c1 ZINC000027560715 561870544 /nfs/dbraw/zinc/87/05/44/561870544.db2.gz QCYCAMFQCNIFIN-LAJGZZDBSA-N 2 2 665.798 0.832 1 30 KCEFLP NS(=O)(=O)c1cccc([C@H]([NH3+])[C@@H](S)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH+]c[nH]2)C(=O)NCc2ccccc2)c1 ZINC000027560715 561870542 /nfs/dbraw/zinc/87/05/42/561870542.db2.gz QCYCAMFQCNIFIN-LAJGZZDBSA-N 2 2 665.798 0.832 1 30 KCEFLP NS(=O)(=O)c1cccc([C@@H]([NH3+])[C@H](S)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c[nH+]2)C(=O)NCc2ccccc2)c1 ZINC000027617510 561872121 /nfs/dbraw/zinc/87/21/21/561872121.db2.gz QCYCAMFQCNIFIN-BPXGVECKSA-N 2 2 665.798 0.832 1 30 KCEFLP NS(=O)(=O)c1cccc([C@@H]([NH3+])[C@H](S)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH+]c[nH]2)C(=O)NCc2ccccc2)c1 ZINC000027617510 561872120 /nfs/dbraw/zinc/87/21/20/561872120.db2.gz QCYCAMFQCNIFIN-BPXGVECKSA-N 2 2 665.798 0.832 1 30 KCEFLP NS(=O)(=O)c1cccc([C@@H]([NH3+])[C@@H](S)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c[nH+]2)C(=O)NCc2ccccc2)c1 ZINC000027622248 561872676 /nfs/dbraw/zinc/87/26/76/561872676.db2.gz QCYCAMFQCNIFIN-YVHASNINSA-N 2 2 665.798 0.832 1 30 KCEFLP NS(=O)(=O)c1cccc([C@@H]([NH3+])[C@@H](S)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH+]c[nH]2)C(=O)NCc2ccccc2)c1 ZINC000027622248 561872674 /nfs/dbraw/zinc/87/26/74/561872674.db2.gz QCYCAMFQCNIFIN-YVHASNINSA-N 2 2 665.798 0.832 1 30 KCEFLP NS(=O)(=O)c1cccc([C@H]([NH3+])[C@H](S)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c[nH+]2)C(=O)NCc2ccccc2)c1 ZINC000027622269 561872610 /nfs/dbraw/zinc/87/26/10/561872610.db2.gz QCYCAMFQCNIFIN-LJWNLINESA-N 2 2 665.798 0.832 1 30 KCEFLP NS(=O)(=O)c1cccc([C@H]([NH3+])[C@H](S)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH+]c[nH]2)C(=O)NCc2ccccc2)c1 ZINC000027622269 561872608 /nfs/dbraw/zinc/87/26/08/561872608.db2.gz QCYCAMFQCNIFIN-LJWNLINESA-N 2 2 665.798 0.832 1 30 KCEFLP CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@H](C(N)=O)C(c1ccccc1)c1ccccc1 ZINC000027638224 561874835 /nfs/dbraw/zinc/87/48/35/561874835.db2.gz NHKOQCMKWPGYPI-QUUJSONZSA-N 2 2 722.851 0.525 1 30 KCEFLP CC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@H](C(N)=O)C(c1ccccc1)c1ccccc1 ZINC000027638224 561874832 /nfs/dbraw/zinc/87/48/32/561874832.db2.gz NHKOQCMKWPGYPI-QUUJSONZSA-N 2 2 722.851 0.525 1 30 KCEFLP CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](C(N)=O)C(c1ccccc1)c1ccccc1 ZINC000027639965 561875192 /nfs/dbraw/zinc/87/51/92/561875192.db2.gz NHKOQCMKWPGYPI-DKWHRJCPSA-N 2 2 722.851 0.525 1 30 KCEFLP CC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](C(N)=O)C(c1ccccc1)c1ccccc1 ZINC000027639965 561875191 /nfs/dbraw/zinc/87/51/91/561875191.db2.gz NHKOQCMKWPGYPI-DKWHRJCPSA-N 2 2 722.851 0.525 1 30 KCEFLP CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@H](Cc1ccc2ccccc2c1)C(N)=O ZINC000027642244 561875464 /nfs/dbraw/zinc/87/54/64/561875464.db2.gz GWBNFTMMLYSBAT-JVVMDBNWSA-N 2 2 696.813 0.089 1 30 KCEFLP CC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@H](Cc1ccc2ccccc2c1)C(N)=O ZINC000027642244 561875463 /nfs/dbraw/zinc/87/54/63/561875463.db2.gz GWBNFTMMLYSBAT-JVVMDBNWSA-N 2 2 696.813 0.089 1 30 KCEFLP CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@H](Cc1csc2ccccc12)C(N)=O ZINC000027644313 561875678 /nfs/dbraw/zinc/87/56/78/561875678.db2.gz GDPLVOFFSHSVQV-PUHABZHSSA-N 2 2 702.842 0.150 1 30 KCEFLP CC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@H](Cc1csc2ccccc12)C(N)=O ZINC000027644313 561875677 /nfs/dbraw/zinc/87/56/77/561875677.db2.gz GDPLVOFFSHSVQV-PUHABZHSSA-N 2 2 702.842 0.150 1 30 KCEFLP CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O ZINC000027647665 561876133 /nfs/dbraw/zinc/87/61/33/561876133.db2.gz RERCBFQKZPDEAT-YRCZKMHPSA-N 2 2 722.851 0.603 1 30 KCEFLP CC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O ZINC000027647665 561876131 /nfs/dbraw/zinc/87/61/31/561876131.db2.gz RERCBFQKZPDEAT-YRCZKMHPSA-N 2 2 722.851 0.603 1 30 KCEFLP CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(N)=O ZINC000027649841 561876431 /nfs/dbraw/zinc/87/64/31/561876431.db2.gz GWBNFTMMLYSBAT-ORYMTKCHSA-N 2 2 696.813 0.089 1 30 KCEFLP CC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(N)=O ZINC000027649841 561876430 /nfs/dbraw/zinc/87/64/30/561876430.db2.gz GWBNFTMMLYSBAT-ORYMTKCHSA-N 2 2 696.813 0.089 1 30 KCEFLP CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1cccc2ccccc21)C(N)=O ZINC000027649846 561876394 /nfs/dbraw/zinc/87/63/94/561876394.db2.gz ZOSNQMLKRGKNRN-ORYMTKCHSA-N 2 2 696.813 0.089 1 30 KCEFLP CC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1cccc2ccccc21)C(N)=O ZINC000027649846 561876392 /nfs/dbraw/zinc/87/63/92/561876392.db2.gz ZOSNQMLKRGKNRN-ORYMTKCHSA-N 2 2 696.813 0.089 1 30 KCEFLP CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O ZINC000027650717 561876591 /nfs/dbraw/zinc/87/65/91/561876591.db2.gz RERCBFQKZPDEAT-YGXYGYJOSA-N 2 2 722.851 0.603 1 30 KCEFLP CC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O ZINC000027650717 561876589 /nfs/dbraw/zinc/87/65/89/561876589.db2.gz RERCBFQKZPDEAT-YGXYGYJOSA-N 2 2 722.851 0.603 1 30 KCEFLP CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@H](Cc1cccc2ccccc21)C(N)=O ZINC000027652077 561876723 /nfs/dbraw/zinc/87/67/23/561876723.db2.gz ZOSNQMLKRGKNRN-JVVMDBNWSA-N 2 2 696.813 0.089 1 30 KCEFLP CC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@H](Cc1cccc2ccccc21)C(N)=O ZINC000027652077 561876722 /nfs/dbraw/zinc/87/67/22/561876722.db2.gz ZOSNQMLKRGKNRN-JVVMDBNWSA-N 2 2 696.813 0.089 1 30 KCEFLP NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]([NH3+])Cc1c[nH+]c[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000028477770 561928691 /nfs/dbraw/zinc/92/86/91/561928691.db2.gz GNPMQYLYNZDELX-MUFAAYGBSA-N 3 2 693.813 0.393 1 30 KCEFLP C#CCCCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000028707611 561950011 /nfs/dbraw/zinc/95/00/11/561950011.db2.gz JANPUQDMECNAKF-IHZBLBIESA-N 2 2 737.866 0.410 1 30 KCEFLP C#CCCCC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000028707611 561950009 /nfs/dbraw/zinc/95/00/09/561950009.db2.gz JANPUQDMECNAKF-IHZBLBIESA-N 2 2 737.866 0.410 1 30 KCEFLP Cn1cnc(S(=O)(=O)N(CCCCC(=O)NCC[NH3+])[C@H]2Cc3cc(C#N)ccc3N(Cc3c[nH+]cn3C)C2)c1 ZINC000028815208 561962261 /nfs/dbraw/zinc/96/22/61/561962261.db2.gz DEKWOUSDORDYIG-QFIPXVFZSA-N 2 2 553.693 0.893 1 30 KCEFLP Cn1cnc(S(=O)(=O)N(CCCCC(=O)NCC[NH3+])[C@@H]2Cc3cc(C#N)ccc3N(Cc3c[nH+]cn3C)C2)c1 ZINC000028815210 561962294 /nfs/dbraw/zinc/96/22/94/561962294.db2.gz DEKWOUSDORDYIG-JOCHJYFZSA-N 2 2 553.693 0.893 1 30 KCEFLP COCC[NH+]1CCC(C(=O)NO)(S(=O)(=O)c2ccc(N3CCC(C(=O)N4C[C@@H](C)[NH2+][C@@H](C)C4)CC3)cc2)CC1 ZINC000049777085 562679656 /nfs/dbraw/zinc/67/96/56/562679656.db2.gz IMRHHKFKEFFZON-OYRHEFFESA-N 2 2 565.737 0.872 1 30 KCEFLP COCC[NH+]1CCC(C(=O)NO)(S(=O)(=O)c2ccc(N3CCC(C(=O)N4C[C@H](C)[NH2+][C@@H](C)C4)CC3)cc2)CC1 ZINC000049777086 562679638 /nfs/dbraw/zinc/67/96/38/562679638.db2.gz IMRHHKFKEFFZON-SFTDATJTSA-N 2 2 565.737 0.872 1 30 KCEFLP COCC[NH+]1CCC(C(=O)NO)(S(=O)(=O)c2ccc(N3CCC(C(=O)N4C[C@@H](C)[NH2+][C@H](C)C4)CC3)cc2)CC1 ZINC000049777087 562679642 /nfs/dbraw/zinc/67/96/42/562679642.db2.gz IMRHHKFKEFFZON-NHCUHLMSSA-N 2 2 565.737 0.872 1 30 KCEFLP CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N1C[C@H](OCc2ccc3ccccc3c2)C[C@@H]1C(=O)NCCNC(N)=[NH2+] ZINC000049778182 562681042 /nfs/dbraw/zinc/68/10/42/562681042.db2.gz FRLGHEFWPNKBDQ-VWPRMMSESA-N 2 2 681.798 0.914 1 30 KCEFLP CC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N1C[C@H](OCc2ccc3ccccc3c2)C[C@@H]1C(=O)NCCNC(N)=[NH2+] ZINC000049778182 562681041 /nfs/dbraw/zinc/68/10/41/562681041.db2.gz FRLGHEFWPNKBDQ-VWPRMMSESA-N 2 2 681.798 0.914 1 30 KCEFLP COC(=O)[C@]12OC[C@@]34[C@H]1[C@@H](OC(=O)[C@H]([NH3+])Cc1ccccc1)C(=O)O[C@@H]3C[C@H]1C(C)=C(OC(=O)[C@H]([NH3+])Cc3ccccc3)C(=O)C[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O ZINC000049899034 562693000 /nfs/dbraw/zinc/69/30/00/562693000.db2.gz YAMNSPOXOKMISN-VATWCQKISA-N 2 2 732.783 0.676 1 30 KCEFLP COC(=O)[C@]12OC[C@@]34[C@H]1[C@@H](OC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)O[C@@H]3C[C@H]1C(C)=C(OC(=O)[C@H]([NH3+])Cc3ccccc3)C(=O)C[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O ZINC000049899035 562693004 /nfs/dbraw/zinc/69/30/04/562693004.db2.gz YAMNSPOXOKMISN-VQOLBVFCSA-N 2 2 732.783 0.676 1 30 KCEFLP COC(=O)[C@]12OC[C@@]34[C@H]1[C@@H](OC(=O)[C@H]([NH3+])Cc1ccccc1)C(=O)O[C@@H]3C[C@H]1C(C)=C(OC(=O)[C@@H]([NH3+])Cc3ccccc3)C(=O)C[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O ZINC000049899036 562693020 /nfs/dbraw/zinc/69/30/20/562693020.db2.gz YAMNSPOXOKMISN-USFXBBESSA-N 2 2 732.783 0.676 1 30 KCEFLP COC(=O)[C@]12OC[C@@]34[C@H]1[C@@H](OC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)O[C@@H]3C[C@H]1C(C)=C(OC(=O)[C@@H]([NH3+])Cc3ccccc3)C(=O)C[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O ZINC000049899037 562693015 /nfs/dbraw/zinc/69/30/15/562693015.db2.gz YAMNSPOXOKMISN-PFUKKJMHSA-N 2 2 732.783 0.676 1 30 KCEFLP NC(=[NH2+])NCCNC(=O)[C@H]1C[C@@H](OCc2ccc3ccccc3c2)CN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]([NH3+])Cc1c[nH+]c[nH]1 ZINC000049938233 562695152 /nfs/dbraw/zinc/69/51/52/562695152.db2.gz DNDWQJKQEQLRTQ-GOGZTAQTSA-N 3 2 639.761 0.736 1 30 KCEFLP CNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(C)=O ZINC000049938418 562695314 /nfs/dbraw/zinc/69/53/14/562695314.db2.gz KXPKJVIQPPHENQ-IHZBLBIESA-N 2 2 710.840 0.350 1 30 in-vivo KCEFLP CNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(C)=O ZINC000049938418 562695313 /nfs/dbraw/zinc/69/53/13/562695313.db2.gz KXPKJVIQPPHENQ-IHZBLBIESA-N 2 2 710.840 0.350 1 30 in-vivo KCEFLP CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCN(C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c[nH+]2)NC(C)=O)[C@@H](CCCNC(N)=[NH2+])C1=O ZINC000049938435 562695326 /nfs/dbraw/zinc/69/53/26/562695326.db2.gz FJSKRKLUQFIKJP-HWFRFQLBSA-N 2 2 736.878 0.788 1 30 KCEFLP CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCN(C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH+]c[nH]2)NC(C)=O)[C@@H](CCCNC(N)=[NH2+])C1=O ZINC000049938435 562695325 /nfs/dbraw/zinc/69/53/25/562695325.db2.gz FJSKRKLUQFIKJP-HWFRFQLBSA-N 2 2 736.878 0.788 1 30 KCEFLP NC(=[NH2+])NCCNC(=O)CC=C(O)NC(=[NH2+])NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1 ZINC000058590934 562700340 /nfs/dbraw/zinc/70/03/40/562700340.db2.gz DZKZCUIQTZZQSW-HHHXNRCGSA-N 2 2 657.776 0.916 1 30 KCEFLP [NH2+]=C(NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1)NC(O)=CCC(=O)NCC[NH2+]CC[NH3+] ZINC000058590937 562700404 /nfs/dbraw/zinc/70/04/04/562700404.db2.gz BONAEGMYIHKWCC-GDLZYMKVSA-N 3 2 658.804 0.981 1 30 KCEFLP [NH2+]=C(NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1)NC([O-])=CCC(=O)NCC[NH2+]CC[NH3+] ZINC000058590937 562700403 /nfs/dbraw/zinc/70/04/03/562700403.db2.gz BONAEGMYIHKWCC-GDLZYMKVSA-N 2 2 658.804 0.981 1 30 KCEFLP CC(=NNC(N)=[NH2+])c1cccc(OCC(=O)Nc2cc(C(C)=NNC(N)=[NH2+])cc(C(C)=NNC(N)=[NH2+])c2)c1 ZINC000066258669 562715086 /nfs/dbraw/zinc/71/50/86/562715086.db2.gz RENOTXJTGMEFRW-LKNSEYJMSA-N 3 2 521.590 0.325 1 30 KCEFLP CC(=NNC(N)=[NH2+])c1ccc(OCC(=O)Nc2cc(C(C)=NNC(N)=[NH2+])cc(C(C)=NNC(N)=[NH2+])c2)cc1 ZINC000066258859 562715096 /nfs/dbraw/zinc/71/50/96/562715096.db2.gz NDCJYVPHWXEIAK-DMRJWZPESA-N 3 2 521.590 0.325 1 30 KCEFLP CCCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)NCC(N)=O ZINC000095607581 562782881 /nfs/dbraw/zinc/78/28/81/562782881.db2.gz LYWDDHWBHODLCZ-FKWFRFQNSA-N 2 2 800.749 0.139 1 30 KCEFLP CCCC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)NCC(N)=O ZINC000095607581 562782880 /nfs/dbraw/zinc/78/28/80/562782880.db2.gz LYWDDHWBHODLCZ-FKWFRFQNSA-N 2 2 800.749 0.139 1 30 KCEFLP CCCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@H](Cc1csc2ccccc12)C(=O)NCC(N)=O ZINC000095612026 562785221 /nfs/dbraw/zinc/78/52/21/562785221.db2.gz OTSNJPKIYDJHBN-ZXYZSCNASA-N 2 2 787.948 0.047 1 30 KCEFLP CCCC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@H](Cc1csc2ccccc12)C(=O)NCC(N)=O ZINC000095612026 562785220 /nfs/dbraw/zinc/78/52/20/562785220.db2.gz OTSNJPKIYDJHBN-ZXYZSCNASA-N 2 2 787.948 0.047 1 30 KCEFLP CCCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O ZINC000095612121 562785284 /nfs/dbraw/zinc/78/52/84/562785284.db2.gz MWOCTFMMKHRPCY-JVVMDBNWSA-N 2 2 839.786 0.620 1 30 KCEFLP CCCC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O ZINC000095612121 562785283 /nfs/dbraw/zinc/78/52/83/562785283.db2.gz MWOCTFMMKHRPCY-JVVMDBNWSA-N 2 2 839.786 0.620 1 30 KCEFLP CCCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O ZINC000150529446 562843792 /nfs/dbraw/zinc/84/37/92/562843792.db2.gz DEKJJIFFJPAHRM-ORYMTKCHSA-N 2 2 849.792 0.076 1 30 KCEFLP CCCC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O ZINC000150529446 562843791 /nfs/dbraw/zinc/84/37/91/562843791.db2.gz DEKJJIFFJPAHRM-ORYMTKCHSA-N 2 2 849.792 0.076 1 30 KCEFLP CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@H](Cc1cccc2ccccc21)C(N)=O ZINC000162702596 562849280 /nfs/dbraw/zinc/84/92/80/562849280.db2.gz ZOSNQMLKRGKNRN-KQFVITFDSA-N 2 2 696.813 0.089 1 30 KCEFLP CC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@H](Cc1cccc2ccccc21)C(N)=O ZINC000162702596 562849279 /nfs/dbraw/zinc/84/92/79/562849279.db2.gz ZOSNQMLKRGKNRN-KQFVITFDSA-N 2 2 696.813 0.089 1 30 KCEFLP CC(=O)N(C(=O)C=Cc1ccccc1)[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(N)=O ZINC000169331121 562858899 /nfs/dbraw/zinc/85/88/99/562858899.db2.gz SBMFPXHTUDZHJN-RXDXLJDQSA-N 2 2 760.872 0.831 1 30 KCEFLP CC(=O)N(C(=O)C=Cc1ccccc1)[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(N)=O ZINC000169331121 562858898 /nfs/dbraw/zinc/85/88/98/562858898.db2.gz SBMFPXHTUDZHJN-RXDXLJDQSA-N 2 2 760.872 0.831 1 30 KCEFLP C[NH+]1CCN(C(=O)N[C@@H](CCCO[NH+]=C(N)N)C(=O)N[C@H](C=CS(=O)(=O)c2ncccn2)CCc2ccccc2)CC1 ZINC000221806148 562879286 /nfs/dbraw/zinc/87/92/86/562879286.db2.gz FGWKPELIWHWYFZ-OBYRPWEKSA-N 2 2 601.734 0.192 1 30 in-vitro KCEFLP C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc(CCCC[NH3+])nn3)CC2)nc(N2CCOCC2)[nH+]1 ZINC000008690250 561707647 /nfs/dbraw/zinc/70/76/47/561707647.db2.gz ZYNOJTPZMXEUCF-XCZPVHLTSA-N 2 2 671.848 0.612 3 30 KCEFLP C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc(CCCC[NH3+])nn3)CC2)[nH+]1 ZINC000008690250 561707645 /nfs/dbraw/zinc/70/76/45/561707645.db2.gz ZYNOJTPZMXEUCF-XCZPVHLTSA-N 2 2 671.848 0.612 3 30 KCEFLP C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCC[NH3+])n3cc([C@@H]([NH3+])[C@H](C)CC)nn3)CC2)nc(N2CCOCC2)[nH+]1 ZINC000072119089 562723841 /nfs/dbraw/zinc/72/38/41/562723841.db2.gz IGTBJBDWOLNHBV-FGUUHEIUSA-N 3 2 700.890 0.459 3 30 KCEFLP C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)[C@H](CCCC[NH3+])n3cc([C@@H]([NH3+])[C@H](C)CC)nn3)CC2)[nH+]1 ZINC000072119089 562723840 /nfs/dbraw/zinc/72/38/40/562723840.db2.gz IGTBJBDWOLNHBV-FGUUHEIUSA-N 3 2 700.890 0.459 3 30 KCEFLP C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCC[NH3+])n3cc([C@@H]([NH3+])[C@@H](C)CC)nn3)CC2)nc(N2CCOCC2)[nH+]1 ZINC000072119090 562723824 /nfs/dbraw/zinc/72/38/24/562723824.db2.gz IGTBJBDWOLNHBV-ZXRKZBAXSA-N 3 2 700.890 0.459 3 30 KCEFLP C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)[C@H](CCCC[NH3+])n3cc([C@@H]([NH3+])[C@@H](C)CC)nn3)CC2)[nH+]1 ZINC000072119090 562723823 /nfs/dbraw/zinc/72/38/23/562723823.db2.gz IGTBJBDWOLNHBV-ZXRKZBAXSA-N 3 2 700.890 0.459 3 30 KCEFLP C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCC[NH3+])n3cc([C@@H]([NH3+])CC(C)C)nn3)CC2)nc(N2CCOCC2)[nH+]1 ZINC000072127655 562725750 /nfs/dbraw/zinc/72/57/50/562725750.db2.gz BWJVUHDRBLGESR-YTMVLYRLSA-N 3 2 700.890 0.459 3 30 KCEFLP C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)[C@H](CCCC[NH3+])n3cc([C@@H]([NH3+])CC(C)C)nn3)CC2)[nH+]1 ZINC000072127655 562725749 /nfs/dbraw/zinc/72/57/49/562725749.db2.gz BWJVUHDRBLGESR-YTMVLYRLSA-N 3 2 700.890 0.459 3 30 KCEFLP C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCC[NH3+])n3cc(CCCC)nn3)CC2)nc(N2CCOCC2)[nH+]1 ZINC000072139672 562728994 /nfs/dbraw/zinc/72/89/94/562728994.db2.gz RYSPBJZVNCDCCB-NDEPHWFRSA-N 2 2 671.848 0.756 3 30 KCEFLP C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)[C@H](CCCC[NH3+])n3cc(CCCC)nn3)CC2)[nH+]1 ZINC000072139672 562728993 /nfs/dbraw/zinc/72/89/93/562728993.db2.gz RYSPBJZVNCDCCB-NDEPHWFRSA-N 2 2 671.848 0.756 3 30 KCEFLP