smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [NH3+]CC(=O)NCC(=O)NCC(=O)Nc1ccc(NC(=O)CNC(=O)CNC(=O)C[NH3+])c2c1C(=O)c1ccccc1C2=O ZINC000026838885 561825225 /nfs/dbraw/zinc/82/52/25/561825225.db2.gz IVRXXENBPCUAAS-UHFFFAOYSA-N 2 0 580.558 -3.279 1 10 KACFRP C[C@H]([NH3+])C(=O)NCCNC(=O)c1ccc2c(c1)C(=O)c1cc(C(=O)NCCNC(=O)[C@H](C)[NH3+])ccc1C2=O ZINC000040872350 562081553 /nfs/dbraw/zinc/08/15/53/562081553.db2.gz DLNUBDODGHPUFZ-KBPBESRZSA-N 2 0 522.562 -1.152 1 10 KACFRP C[C@H]([NH3+])C(=O)NCCNC(=O)c1ccc2c(c1)C(=O)c1ccc(C(=O)NCCNC(=O)[C@H](C)[NH3+])cc1C2=O ZINC000040873069 562081711 /nfs/dbraw/zinc/08/17/11/562081711.db2.gz RGCSODPZDDDMAC-KBPBESRZSA-N 2 0 522.562 -1.152 1 10 KACFRP C[C@@H](O)[C@H]([NH3+])C(=O)NCCNC(=O)c1ccc2c(c1)C(=O)c1cc(C(=O)NCCNC(=O)[C@@H]([NH3+])[C@@H](C)O)ccc1C2=O ZINC000044359899 562655533 /nfs/dbraw/zinc/65/55/33/562655533.db2.gz FLFVCOYRMLTFJO-WRMVBYCNSA-N 2 0 582.614 -2.430 1 10 KACFRP [NH3+][C@@H](CO)C(=O)NCCNC(=O)c1ccc2c(c1)C(=O)c1cc(C(=O)NCCNC(=O)[C@@H]([NH3+])CO)ccc1C2=O ZINC000044405699 562656714 /nfs/dbraw/zinc/65/67/14/562656714.db2.gz QEHQUPFKVXNRDD-PMACEKPBSA-N 2 0 554.560 -3.207 1 10 KACFRP [NH3+][C@@H](CO)C(=O)NCCNC(=O)c1ccc2c(c1)C(=O)c1ccc(C(=O)NCCNC(=O)[C@@H]([NH3+])CO)cc1C2=O ZINC000044406312 562656878 /nfs/dbraw/zinc/65/68/78/562656878.db2.gz FKUCNYBNODAXOI-PMACEKPBSA-N 2 0 554.560 -3.207 1 10 KACFRP [NH3+]CCNCC[NH2+]CCNc1ccc(NCC[NH2+]CCNCC[NH3+])c2c1C(=O)c1c(O)ccc(O)c1C2=O ZINC000045284063 562660089 /nfs/dbraw/zinc/66/00/89/562660089.db2.gz QOJMTNAKBRQFDH-UHFFFAOYSA-N 4 0 528.658 -1.027 1 10 KACFRP O=C1c2c(NCC[NH2+]CCO)ccc(NCC[NH2+]CCO)c2C(=O)c2c(NCC[NH2+]CCO)ccc(NCC[NH2+]CCO)c21 ZINC000049694731 562669687 /nfs/dbraw/zinc/66/96/87/562669687.db2.gz SKBVSFCNIQADLZ-UHFFFAOYSA-N 4 0 616.764 -1.563 1 10 KACFRP NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)NCCNC(=O)c1ccc2c(c1)C(=O)c1cc(C(=O)NCCNC(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+])ccc1C2=O ZINC000049833185 562687584 /nfs/dbraw/zinc/68/75/84/562687584.db2.gz LWHMZXKSXOZJTB-ZEQRLZLVSA-N 4 0 692.782 -2.665 1 10 KACFRP NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)NCCNC(=O)c1ccc2c(c1)C(=O)c1ccc(C(=O)NCCNC(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+])cc1C2=O ZINC000049841085 562688024 /nfs/dbraw/zinc/68/80/24/562688024.db2.gz QVYRCXMPGSOIMQ-ZEQRLZLVSA-N 4 0 692.782 -2.665 1 10 KACFRP NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)NCCC(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CCNC(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+])cc1C2=O ZINC000049841182 562688059 /nfs/dbraw/zinc/68/80/59/562688059.db2.gz ACMGEEZJVIQSKY-ZEQRLZLVSA-N 4 0 692.782 -1.467 1 10 KACFRP NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)NCC(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CNC(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+])cc1C2=O ZINC000049889219 562691906 /nfs/dbraw/zinc/69/19/06/562691906.db2.gz VUFPPHKRSROETE-VXKWHMMOSA-N 4 0 664.728 -2.247 1 10 KACFRP NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)NCCC(=O)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CCNC(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+])ccc1C2=O ZINC000049898554 562692641 /nfs/dbraw/zinc/69/26/41/562692641.db2.gz JPLUTSOEDBHITH-ZEQRLZLVSA-N 3 0 692.782 -1.467 1 10 KACFRP N[C@H](C[NH3+])C(=O)NCCC(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CCNC(=O)[C@H](N)C[NH3+])cc1C2=O ZINC000103298899 562824824 /nfs/dbraw/zinc/82/48/24/562824824.db2.gz APVCFVPWXZFFOD-WOJBJXKFSA-N 2 0 552.592 -2.076 1 10 KACFRP N[C@H](C[NH3+])C(=O)NCCC(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CCNC(=O)[C@@H](N)C[NH3+])cc1C2=O ZINC000103298901 562824864 /nfs/dbraw/zinc/82/48/64/562824864.db2.gz APVCFVPWXZFFOD-BGYRXZFFSA-N 2 0 552.592 -2.076 1 10 KACFRP N[C@@H](C[NH3+])C(=O)NCCC(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CCNC(=O)[C@@H](N)C[NH3+])cc1C2=O ZINC000103298903 562824869 /nfs/dbraw/zinc/82/48/69/562824869.db2.gz APVCFVPWXZFFOD-PMACEKPBSA-N 2 0 552.592 -2.076 1 10 KACFRP N[C@H](CC[NH3+])C(=O)NCCC(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CCNC(=O)[C@H](N)CC[NH3+])cc1C2=O ZINC000103298905 562824841 /nfs/dbraw/zinc/82/48/41/562824841.db2.gz NMRGSAJDCOLXSU-FGZHOGPDSA-N 2 0 580.646 -1.296 1 10 KACFRP N[C@H](CC[NH3+])C(=O)NCCC(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CCNC(=O)[C@@H](N)CC[NH3+])cc1C2=O ZINC000103298907 562824865 /nfs/dbraw/zinc/82/48/65/562824865.db2.gz NMRGSAJDCOLXSU-SZPZYZBQSA-N 2 0 580.646 -1.296 1 10 KACFRP N[C@@H](CC[NH3+])C(=O)NCCC(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CCNC(=O)[C@@H](N)CC[NH3+])cc1C2=O ZINC000103298909 562824851 /nfs/dbraw/zinc/82/48/51/562824851.db2.gz NMRGSAJDCOLXSU-VXKWHMMOSA-N 2 0 580.646 -1.296 1 10 KACFRP NC(=O)NC=C1NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@H](NC(=O)C[C@@H]([NH3+])CCC[NH3+])CNC(=O)[C@@H]([C@@H]2C[C@@H](c3ccc(O)c(O)c3)NC(=[NH2+])N2)NC1=O ZINC000169360420 562864138 /nfs/dbraw/zinc/86/41/38/562864138.db2.gz QNUKEOKSBHHJCB-OQXNOODOSA-N 3 0 777.797 -7.049 1 10 KACFRP NC(=O)NC=C1NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@@H](NC(=O)C[C@@H]([NH3+])CCC[NH3+])CNC(=O)[C@@H]([C@@H]2C[C@@H](c3ccc(O)c(O)c3)NC(=[NH2+])N2)NC1=O ZINC000169360421 562864140 /nfs/dbraw/zinc/86/41/40/562864140.db2.gz QNUKEOKSBHHJCB-TWQFWHBMSA-N 3 0 777.797 -7.049 1 10 KACFRP NC(=O)NC=C1NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@H](NC(=O)C[C@@H]([NH3+])CCC[NH3+])CNC(=O)[C@@H]([C@H]2C[C@@H](c3ccc(O)c(O)c3)NC(=[NH2+])N2)NC1=O ZINC000169360422 562864136 /nfs/dbraw/zinc/86/41/36/562864136.db2.gz QNUKEOKSBHHJCB-GCTJNEPYSA-N 3 0 777.797 -7.049 1 10 KACFRP NC(=O)NC=C1NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@@H](NC(=O)C[C@@H]([NH3+])CCC[NH3+])CNC(=O)[C@@H]([C@H]2C[C@@H](c3ccc(O)c(O)c3)NC(=[NH2+])N2)NC1=O ZINC000169360423 562864132 /nfs/dbraw/zinc/86/41/32/562864132.db2.gz QNUKEOKSBHHJCB-VDLHUMPQSA-N 3 0 777.797 -7.049 1 10 KACFRP N[C@H](C[NH3+])C(=O)NCC(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CNC(=O)[C@@H](N)C[NH3+])cc1C2=O ZINC000653721991 562908813 /nfs/dbraw/zinc/90/88/13/562908813.db2.gz BSDHDQQLZAZTDH-HDICACEKSA-N 2 0 524.538 -2.857 1 10 KACFRP N[C@H](C[NH3+])C(=O)NCC(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CNC(=O)[C@H](N)C[NH3+])cc1C2=O ZINC000653721992 562908821 /nfs/dbraw/zinc/90/88/21/562908821.db2.gz BSDHDQQLZAZTDH-QZTJIDSGSA-N 2 0 524.538 -2.857 1 10 KACFRP N[C@@H](C[NH3+])C(=O)NCC(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CNC(=O)[C@@H](N)C[NH3+])cc1C2=O ZINC000653721993 562908818 /nfs/dbraw/zinc/90/88/18/562908818.db2.gz BSDHDQQLZAZTDH-ROUUACIJSA-N 2 0 524.538 -2.857 1 10 KACFRP NC1(C(=O)NCC(=O)Nc2ccc3c(c2)C(=O)c2ccc(NC(=O)CNC(=O)C4(N)CC[NH2+]CC4)cc2C3=O)CC[NH2+]CC1 ZINC000653722016 562908790 /nfs/dbraw/zinc/90/87/90/562908790.db2.gz JAJSCFMYKPTAJL-UHFFFAOYSA-N 2 0 604.668 -1.267 1 10 KACFRP N[C@H](CC[NH3+])C(=O)NCC(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CNC(=O)[C@@H](N)CC[NH3+])cc1C2=O ZINC000653726136 562909126 /nfs/dbraw/zinc/90/91/26/562909126.db2.gz JNIXHIGITWMSMP-BGYRXZFFSA-N 2 0 552.592 -2.076 1 10 KACFRP N[C@@H](CC[NH3+])C(=O)NCC(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CNC(=O)[C@@H](N)CC[NH3+])cc1C2=O ZINC000653726137 562909122 /nfs/dbraw/zinc/90/91/22/562909122.db2.gz JNIXHIGITWMSMP-PMACEKPBSA-N 2 0 552.592 -2.076 1 10 KACFRP N[C@H](CC[NH3+])C(=O)NCC(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CNC(=O)[C@H](N)CC[NH3+])cc1C2=O ZINC000653726138 562909114 /nfs/dbraw/zinc/90/91/14/562909114.db2.gz JNIXHIGITWMSMP-WOJBJXKFSA-N 2 0 552.592 -2.076 1 10 KACFRP [NH3+]CCC[C@@H]([NH3+])C(=O)NCC(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CNC(=O)[C@H]([NH3+])CCC[NH3+])cc1C2=O ZINC000653726150 562909118 /nfs/dbraw/zinc/90/91/18/562909118.db2.gz LGRNRAHIZASTDX-FGZHOGPDSA-N 4 0 580.646 -1.296 1 10 KACFRP [NH3+]CCC[C@@H]([NH3+])C(=O)NCC(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CNC(=O)[C@@H]([NH3+])CCC[NH3+])cc1C2=O ZINC000653726151 562909107 /nfs/dbraw/zinc/90/91/07/562909107.db2.gz LGRNRAHIZASTDX-SZPZYZBQSA-N 4 0 580.646 -1.296 1 10 KACFRP [NH3+]CCC[C@H]([NH3+])C(=O)NCC(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CNC(=O)[C@@H]([NH3+])CCC[NH3+])cc1C2=O ZINC000653726152 562909094 /nfs/dbraw/zinc/90/90/94/562909094.db2.gz LGRNRAHIZASTDX-VXKWHMMOSA-N 4 0 580.646 -1.296 1 10 KACFRP C[C@H](NC(=O)[C@H](N)CC[NH3+])C(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)[C@H](C)NC(=O)[C@@H](N)CC[NH3+])cc1C2=O ZINC000653737352 562909722 /nfs/dbraw/zinc/90/97/22/562909722.db2.gz AUFUDWKKZMKIJV-GKHNXXNSSA-N 2 0 580.646 -1.299 1 10 KACFRP C[C@H](NC(=O)[C@H](N)CC[NH3+])C(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)[C@H](C)NC(=O)[C@H](N)CC[NH3+])cc1C2=O ZINC000653737353 562909737 /nfs/dbraw/zinc/90/97/37/562909737.db2.gz AUFUDWKKZMKIJV-HCIHMXRSSA-N 2 0 580.646 -1.299 1 10 KACFRP C[C@H](NC(=O)[C@@H](N)CC[NH3+])C(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)[C@H](C)NC(=O)[C@@H](N)CC[NH3+])cc1C2=O ZINC000653737354 562909724 /nfs/dbraw/zinc/90/97/24/562909724.db2.gz AUFUDWKKZMKIJV-WJWAULOUSA-N 2 0 580.646 -1.299 1 10 KACFRP C[C@H](NC(=O)[C@@H](N)C[NH3+])C(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)[C@H](C)NC(=O)[C@@H](N)C[NH3+])cc1C2=O ZINC000653737442 562909758 /nfs/dbraw/zinc/90/97/58/562909758.db2.gz YDOXCKTXGLKUIZ-HIGYNYDNSA-N 2 0 552.592 -2.080 1 10 KACFRP C[C@H](NC(=O)[C@H](N)C[NH3+])C(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)[C@H](C)NC(=O)[C@@H](N)C[NH3+])cc1C2=O ZINC000653737443 562909775 /nfs/dbraw/zinc/90/97/75/562909775.db2.gz YDOXCKTXGLKUIZ-HKKFXGGESA-N 2 0 552.592 -2.080 1 10 KACFRP C[C@H](NC(=O)[C@H](N)C[NH3+])C(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)[C@H](C)NC(=O)[C@H](N)C[NH3+])cc1C2=O ZINC000653737444 562909792 /nfs/dbraw/zinc/90/97/92/562909792.db2.gz YDOXCKTXGLKUIZ-SEEPXDQQSA-N 2 0 552.592 -2.080 1 10 KACFRP