smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CSCC[C@@H]([NH3+])C(=O)NCCNc1ccc(NCCNC(=O)[C@@H]([NH3+])CCSC)c2c1C(=O)c1ccccc1C2=O ZINC000005542831 561696298 /nfs/dbraw/zinc/69/62/98/561696298.db2.gz BHBWSRDZPMNWRN-BGYRXZFFSA-N 2 0 586.784 1.679 1 10 KDCFRP CSCC[C@@H]([NH3+])C(=O)NCCNc1ccc(NCCNC(=O)[C@H]([NH3+])CCSC)c2c1C(=O)c1ccccc1C2=O ZINC000005542834 561696281 /nfs/dbraw/zinc/69/62/81/561696281.db2.gz BHBWSRDZPMNWRN-WOJBJXKFSA-N 2 0 586.784 1.679 1 10 KDCFRP CSCC[C@H]([NH3+])C(=O)NCCNc1ccc(NCCNC(=O)[C@@H]([NH3+])CCSC)c2c1C(=O)c1ccccc1C2=O ZINC000005542836 561696302 /nfs/dbraw/zinc/69/63/02/561696302.db2.gz BHBWSRDZPMNWRN-PMACEKPBSA-N 2 0 586.784 1.679 1 10 KDCFRP O=C(NCCNc1ccc(NCCNC(=O)[C@@H]2CCC[NH2+]2)c2c1C(=O)c1ccccc1C2=O)[C@@H]1CCC[NH2+]1 ZINC000005542841 561696357 /nfs/dbraw/zinc/69/63/57/561696357.db2.gz BKRUUJNVSXVUNH-VXKWHMMOSA-N 2 0 518.618 1.022 1 10 KDCFRP O=C(NCCNc1ccc(NCCNC(=O)[C@@H]2CCC[NH2+]2)c2c1C(=O)c1ccccc1C2=O)[C@H]1CCC[NH2+]1 ZINC000005542843 561696380 /nfs/dbraw/zinc/69/63/80/561696380.db2.gz BKRUUJNVSXVUNH-SZPZYZBQSA-N 2 0 518.618 1.022 1 10 KDCFRP O=C(NCCNc1ccc(NCCNC(=O)[C@H]2CCC[NH2+]2)c2c1C(=O)c1ccccc1C2=O)[C@H]1CCC[NH2+]1 ZINC000005542847 561696325 /nfs/dbraw/zinc/69/63/25/561696325.db2.gz BKRUUJNVSXVUNH-FGZHOGPDSA-N 2 0 518.618 1.022 1 10 KDCFRP COc1cc2c3c(n(CCC[NH2+]CCNCCC[NH3+])c(=O)c2cc1OC)-c1cc2c(cc1C3=O)OCO2 ZINC000027645245 561875658 /nfs/dbraw/zinc/87/56/58/561875658.db2.gz AAZIBWUYOAPVMI-UHFFFAOYSA-N 2 0 508.575 1.877 1 10 KDCFRP COc1cc2c3c(n(CCC[NH2+]CCCNCC[NH3+])c(=O)c2cc1OC)-c1cc2c(cc1C3=O)OCO2 ZINC000027650515 561876556 /nfs/dbraw/zinc/87/65/56/561876556.db2.gz JAITVUOLGPCDGK-UHFFFAOYSA-N 2 0 508.575 1.877 1 10 KDCFRP O=C(CCN1CC[NH+](CCCO)CC1)Nc1ccc(NC(=O)CCN2CC[NH+](CCCO)CC2)c2c1C(=O)c1ccccc1C2=O ZINC000027985967 561892178 /nfs/dbraw/zinc/89/21/78/561892178.db2.gz DZXWBMPBVLCPRD-UHFFFAOYSA-N 2 0 634.778 1.119 1 10 KDCFRP CN1c2cccnc2N(C)c2nc(C[NH2+]CCNCC[NH2+]CCNCC3=N[C@H]4[C@@H](C=C3)N(C)c3cccnc3N4C)ccc21 ZINC000028097261 561901088 /nfs/dbraw/zinc/90/10/88/561901088.db2.gz DFASWCBVKBJLFW-DLFZDVPBSA-N 2 0 596.788 1.871 1 10 KDCFRP CN1c2cccnc2N(C)c2nc(C[NH2+]CCNCC[NH2+]CCNCC3=N[C@H]4[C@H](C=C3)N(C)c3cccnc3N4C)ccc21 ZINC000028097268 561901115 /nfs/dbraw/zinc/90/11/15/561901115.db2.gz DFASWCBVKBJLFW-JTSJOTPCSA-N 2 0 596.788 1.871 1 10 KDCFRP CN(C)C(=[NH2+])NC1=NC(=O)C(=Cc2ccc(N3CCC([NH2+]C[C@H](O)COc4cccc5[nH]c(=O)[nH]c54)CC3)cc2)S1 ZINC000028107261 561902455 /nfs/dbraw/zinc/90/24/55/561902455.db2.gz VHKVLEJGDRCXNK-FVHJOOJJSA-N 2 0 578.699 1.911 1 10 KDCFRP [NH3+]CCC[NH2+]CCCC[NH2+]CCCNc1ccc2c3c(nn2CC[NH2+]CCO)-c2c(O)ccc(O)c2C(=O)c31 ZINC000028756807 561956448 /nfs/dbraw/zinc/95/64/48/561956448.db2.gz KOZKUTKIXCQVNA-UHFFFAOYSA-N 4 0 539.681 1.351 1 10 KDCFRP CSCC[C@H]([NH3+])C(=O)NCCNc1ccc(NCCNC(=O)[C@@H]([NH3+])CCSC)c2c1C(=O)c1c(O)ccc(O)c1C2=O ZINC000029130361 562002545 /nfs/dbraw/zinc/00/25/45/562002545.db2.gz ZCXAWHROKRWMPY-HOTGVXAUSA-N 2 0 618.782 1.090 1 10 KDCFRP CSCC[C@@H]([NH3+])C(=O)NCCNc1ccc(NCCNC(=O)[C@H]([NH3+])CCSC)c2c1C(=O)c1c(O)ccc(O)c1C2=O ZINC000029131453 562003042 /nfs/dbraw/zinc/00/30/42/562003042.db2.gz ZCXAWHROKRWMPY-HZPDHXFCSA-N 2 0 618.782 1.090 1 10 KDCFRP CC(C)(C)OC[C@H]([NH3+])C(=O)NCCNc1ccc(NCCNC(=O)[C@@H]([NH3+])COC(C)(C)C)c2c1C(=O)c1ccccc1C2=O ZINC000029131544 562003202 /nfs/dbraw/zinc/00/32/02/562003202.db2.gz NZDIJXOFSTYGSD-VXKWHMMOSA-N 2 0 610.756 1.803 1 10 KDCFRP C[NH+]1CCN(CCC(=O)Nc2ccc3c(c2)C(=O)c2ccc(NC(=O)CCN4CC[NH+](C)CC4)cc2C3=O)CC1 ZINC000029218722 562006833 /nfs/dbraw/zinc/00/68/33/562006833.db2.gz GGPVROOIBXBHLG-UHFFFAOYSA-N 2 0 546.672 1.614 1 10 KDCFRP CN1c2cccnc2N(C)c2nc(C[NH2+]CCNCC[NH2+]CCNCC3=N[C@@H]4[C@@H](C=C3)N(C)c3cccnc3N4C)ccc21 ZINC000038152858 562067431 /nfs/dbraw/zinc/06/74/31/562067431.db2.gz DFASWCBVKBJLFW-JOMNFKBKSA-N 2 0 596.788 1.871 1 10 KDCFRP CN1c2cccnc2N(C)c2nc(C[NH2+]CCNCC[NH2+]CCNCC3=N[C@@H]4[C@H](C=C3)N(C)c3cccnc3N4C)ccc21 ZINC000038152861 562067381 /nfs/dbraw/zinc/06/73/81/562067381.db2.gz DFASWCBVKBJLFW-DHIFEGFHSA-N 2 0 596.788 1.871 1 10 KDCFRP CNC(=O)c1cc2c(s1)c(NCC[NH2+]CCO)c1c(c2NCC[NH2+]CCO)C(=O)c2ccccc2C1=O ZINC000040394258 562074220 /nfs/dbraw/zinc/07/42/20/562074220.db2.gz MZIXNNRIOGLSRF-UHFFFAOYSA-N 2 0 525.631 1.024 1 10 KDCFRP CC[C@H](C)[C@H]([NH3+])C(=O)NCC(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CNC(=O)[C@@H]([NH3+])[C@@H](C)CC)cc1C2=O ZINC000042803310 562088117 /nfs/dbraw/zinc/08/81/17/562088117.db2.gz XEYBQNZAXCGCIS-PNNQTHCFSA-N 2 0 578.670 1.318 1 10 KDCFRP CC(C)[C@H]([NH3+])C(=O)NCCC(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CCNC(=O)[C@@H]([NH3+])C(C)C)cc1C2=O ZINC000044307056 562653922 /nfs/dbraw/zinc/65/39/22/562653922.db2.gz AFLSUIPCIYCKGF-UIOOFZCWSA-N 2 0 578.670 1.318 1 10 KDCFRP CC(C)(C)OC(=O)NCC[NH2+]CCNc1ccc(NCC[NH2+]CCO)c2c1C(=O)c1c(O)ccc(O)c1C2=O ZINC000049695423 562670559 /nfs/dbraw/zinc/67/05/59/562670559.db2.gz ACGYEZRQHAOHGO-UHFFFAOYSA-N 2 0 543.621 1.393 1 10 KDCFRP [NH3+][C@@H](Cc1ccccc1)C(=O)NCCNC(=O)c1ccc2c(c1)C(=O)c1cc(C(=O)NCCNC(=O)[C@@H]([NH3+])Cc3ccccc3)ccc1C2=O ZINC000049823080 562686987 /nfs/dbraw/zinc/68/69/87/562686987.db2.gz RZXMTGNUPIZJCL-ACHIHNKUSA-N 2 0 674.758 1.294 1 10 KDCFRP [NH3+][C@@H](Cc1ccccc1)C(=O)NCCNC(=O)c1ccc2c(c1)C(=O)c1ccc(C(=O)NCCNC(=O)[C@@H]([NH3+])Cc3ccccc3)cc1C2=O ZINC000049841396 562688300 /nfs/dbraw/zinc/68/83/00/562688300.db2.gz DSEYICFZDIKJDX-ACHIHNKUSA-N 2 0 674.758 1.294 1 10 KDCFRP [NH3+][C@@H](Cc1ccccc1)C(=O)NCC(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CNC(=O)[C@@H]([NH3+])Cc3ccccc3)cc1C2=O ZINC000049841419 562688331 /nfs/dbraw/zinc/68/83/31/562688331.db2.gz VWWXUMMZZXKWJM-KYJUHHDHSA-N 2 0 646.704 1.711 1 10 KDCFRP NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)N[C@@H](Cc1ccc(N)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1 ZINC000058590633 562700368 /nfs/dbraw/zinc/70/03/68/562700368.db2.gz WMLRSYORVAKYEV-ZXRKZBAXSA-N 2 0 611.751 1.412 1 10 KDCFRP NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(N)cc1)C(=O)NCc1ccccc1 ZINC000058638747 562701158 /nfs/dbraw/zinc/70/11/58/562701158.db2.gz FLBBIHXQPRFFFI-ZXRKZBAXSA-N 2 0 611.751 1.412 1 10 KDCFRP C[NH+]1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3CC[NH3+])CC4)c2)CC1 ZINC000071317900 562718345 /nfs/dbraw/zinc/71/83/45/562718345.db2.gz FNVWTCCOPVJPNB-UHFFFAOYSA-N 2 0 531.543 1.890 1 10 KDCFRP O=C(Cc1ccc(O)c(O)c1)NCCC[NH2+]CCCC[NH2+]CCCNC(=O)Cc1ccc(O)c(O)c1 ZINC000095597046 562777185 /nfs/dbraw/zinc/77/71/85/562777185.db2.gz VKKJDTAESWKIDU-UHFFFAOYSA-N 2 0 502.612 1.266 1 10 KDCFRP CCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)c1ccc(C=C2SC(=S)N(CC)C2=O)cc1)C(N)=O ZINC000096937972 562804394 /nfs/dbraw/zinc/80/43/94/562804394.db2.gz VRUIUJJVEMWSDM-SKHVONHGSA-N 2 0 689.909 1.043 1 10 KDCFRP CCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)c1ccc(C=C2SC(=S)N(C3CC3)C2=O)cc1)C(N)=O ZINC000096937973 562804405 /nfs/dbraw/zinc/80/44/05/562804405.db2.gz NNQZZSOFFDQGHA-AYVTVTLUSA-N 2 0 701.920 1.186 1 10 KDCFRP CCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)c1ccc(C=C2SC(=S)N(CCC)C2=O)cc1)C(N)=O ZINC000096937974 562804391 /nfs/dbraw/zinc/80/43/91/562804391.db2.gz UPXRYPLFXCJYCA-JSCKMKDKSA-N 2 0 703.936 1.434 1 10 KDCFRP CCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)c1ccc(C=C2SC(=S)N(C(C)C)C2=O)cc1)C(N)=O ZINC000096937975 562804381 /nfs/dbraw/zinc/80/43/81/562804381.db2.gz RSWNNAAASFFTLA-AYVTVTLUSA-N 2 0 703.936 1.432 1 10 KDCFRP CCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)c1ccc(C=C2SC(=S)N(C3CCCC3)C2=O)cc1)C(N)=O ZINC000096937976 562804397 /nfs/dbraw/zinc/80/43/97/562804397.db2.gz RDFLYCTZTSEKAK-FUOBYSCHSA-N 2 0 729.974 1.966 1 10 KDCFRP CCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)c1ccc(C=C2SC(=S)N(C[C@@H]3CCCO3)C2=O)cc1)C(N)=O ZINC000096937978 562804390 /nfs/dbraw/zinc/80/43/90/562804390.db2.gz QXPJASAPMOEYJO-HXBDRTPOSA-N 2 0 745.973 1.203 1 10 KDCFRP CCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)c1ccc(C=C2SC(=S)N(C[C@H]3CCCO3)C2=O)cc1)C(N)=O ZINC000096937979 562804400 /nfs/dbraw/zinc/80/44/00/562804400.db2.gz QXPJASAPMOEYJO-KHGREACMSA-N 2 0 745.973 1.203 1 10 KDCFRP CCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)c1ccc(C=C2SC(=S)N([C@@H](CCCC)C(=O)OC)C2=O)cc1)C(N)=O ZINC000096938062 562804441 /nfs/dbraw/zinc/80/44/41/562804441.db2.gz HYBDXKHONAMNDA-YSLYBECESA-N 2 0 790.026 1.755 1 10 KDCFRP CCCC[C@H](C(=O)OC)N1C(=O)C(=Cc2ccc(C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC)C(N)=O)cc2)SC1=S ZINC000096938063 562804434 /nfs/dbraw/zinc/80/44/34/562804434.db2.gz HYBDXKHONAMNDA-PAFZBRRCSA-N 2 0 790.026 1.755 1 10 KDCFRP CCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)c1ccc(C=C2SC(=S)N(CCCC)C2=O)cc1)C(N)=O ZINC000096938338 562804479 /nfs/dbraw/zinc/80/44/79/562804479.db2.gz IYNRFFXZCIBVIZ-OPIGBIQLSA-N 2 0 717.963 1.824 1 10 KDCFRP O=C(CCNC(=O)C1CC[NH2+]CC1)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CCNC(=O)C3CC[NH2+]CC3)cc1C2=O ZINC000103298895 562824782 /nfs/dbraw/zinc/82/47/82/562824782.db2.gz JJNHTOZJSCZAGD-UHFFFAOYSA-N 2 0 602.692 1.351 1 10 KDCFRP C[C@H](NC(=O)C1CC[NH2+]CC1)C(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)[C@H](C)NC(=O)C3CC[NH2+]CC3)cc1C2=O ZINC000653731207 562909500 /nfs/dbraw/zinc/90/95/00/562909500.db2.gz HRBOANDQXHKXNE-ROUUACIJSA-N 2 0 602.692 1.348 1 10 KDCFRP C[C@H](NC(=O)[C@@H]([NH3+])Cc1ccc(N)cc1)C(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)[C@H](C)NC(=O)[C@@H]([NH3+])Cc3ccc(N)cc3)cc1C2=O ZINC000653747686 562910514 /nfs/dbraw/zinc/91/05/14/562910514.db2.gz LIHCDMQKWKYQQV-AWMUEAEQSA-N 2 0 704.788 1.653 1 10 KDCFRP C[C@H](NC(=O)[C@H]([NH3+])Cc1ccc(N)cc1)C(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)[C@H](C)NC(=O)[C@H]([NH3+])Cc3ccc(N)cc3)cc1C2=O ZINC000653747687 562910520 /nfs/dbraw/zinc/91/05/20/562910520.db2.gz LIHCDMQKWKYQQV-PYTHCZBLSA-N 2 0 704.788 1.653 1 10 KDCFRP C[C@H](NC(=O)[C@H]([NH3+])Cc1ccc(N)cc1)C(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)[C@H](C)NC(=O)[C@@H]([NH3+])Cc3ccc(N)cc3)cc1C2=O ZINC000653747688 562910510 /nfs/dbraw/zinc/91/05/10/562910510.db2.gz LIHCDMQKWKYQQV-WHYVHFBVSA-N 2 0 704.788 1.653 1 10 KDCFRP NC(=[NH2+])NCCC[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](C(N)=O)c1ccc(OCc2ccc(N)cc2)cc1 ZINC000653780735 562912133 /nfs/dbraw/zinc/91/21/33/562912133.db2.gz BMJDSZOGUARLAV-YTCPBCGMSA-N 2 0 659.792 1.166 1 10 KDCFRP