smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [NH3+]CCCC[NH2+]CCCC[NH2+]CCCc1cccc2ccccc21 ZINC000013585466 201901512 /nfs/dbraw/zinc/90/15/12/201901512.db2.gz RQMKPZKDDWJFFF-UHFFFAOYSA-N 3 0 327.516 3.471 1 0 EGAFRP Cc1ccc(CC[NH2+]C[C@H](c2ccccc2)N2CC[NH+](C)CC2)cc1 ZINC000028523399 202171225 /nfs/dbraw/zinc/17/12/25/202171225.db2.gz DCIFHYZQBNVLIP-JOCHJYFZSA-N 2 0 337.511 3.116 1 0 EGAFRP c1c2cc(C3=[NH+]CCN3)ccc2sc1-c1ccc(C2=[NH+]CCN2)cc1 ZINC000006536334 201361606 /nfs/dbraw/zinc/36/16/06/201361606.db2.gz KRUVGWIDZHOIDK-UHFFFAOYSA-N 2 0 346.459 3.268 1 0 EGAFRP NC(=[NH2+])c1ccc(-c2cc(-c3cc(C(N)=[NH2+])ccc3Cl)no2)cc1 ZINC000103224374 204066765 /nfs/dbraw/zinc/06/67/65/204066765.db2.gz ALGCBVQCYGKMNY-UHFFFAOYSA-N 2 0 339.786 3.230 1 0 EGAFRP OC1CC[NH+](CC2CC[NH+](CC34CC5CC(CC(C5)C3)C4)CC2)CC1 ZINC000033982538 202271748 /nfs/dbraw/zinc/27/17/48/202271748.db2.gz YUBKDPOCUHUSLW-UHFFFAOYSA-N 2 0 346.559 3.372 1 0 in-vivo EGAFRP C[NH+](C)CCCn1cc(C[NH2+]CCN2CCCCC2)c2ccccc21 ZINC000095594453 203765944 /nfs/dbraw/zinc/76/59/44/203765944.db2.gz VLJUPBLBPORITQ-UHFFFAOYSA-N 2 0 342.531 3.169 1 0 EGAFRP CC[NH+](CC)C[C@H](c1ccccc1C(F)(F)F)N1CC[NH+](C)CC1 ZINC000028526829 202172576 /nfs/dbraw/zinc/17/25/76/202172576.db2.gz IXSIXHASDGLFGV-QGZVFWFLSA-N 2 0 343.437 3.336 1 0 EGAFRP [NH3+]Cc1ccc(-c2cc3ccncc3cc2OC2CC[NH2+]CC2)cc1 ZINC000040938140 581100571 /nfs/dbraw/zinc/10/05/71/581100571.db2.gz DDEHKSKCGIBOPH-UHFFFAOYSA-N 2 0 333.435 3.491 1 0 EGAFRP c1ccc2c(c1)cccc2CCCN1CCC[NH2+]CCC[NH2+]CCC1 ZINC000073258542 203261885 /nfs/dbraw/zinc/26/18/85/203261885.db2.gz USUAVSGVEIHSPI-UHFFFAOYSA-N 2 0 339.527 3.438 1 0 EGAFRP NC(=[NH2+])c1cccc(-c2cc(-c3cc(C(N)=[NH2+])ccc3Cl)on2)c1 ZINC000103235031 219273330 /nfs/dbraw/zinc/27/33/30/219273330.db2.gz HGNKSYGKADDYKA-UHFFFAOYSA-N 2 0 339.786 3.230 1 0 EGAFRP CC(C)(c1ccccn1)N(CCCC[NH3+])Cc1nc2ccccc2[nH]1 ZINC000066076847 215006204 /nfs/dbraw/zinc/00/62/04/215006204.db2.gz ZFQCEZRNXZLHIX-UHFFFAOYSA-N 2 0 337.471 3.434 1 0 EGAFRP c1c2ccc(C3=[NH+]CCN3)cc2sc1-c1ccc(C2=[NH+]CCN2)cc1 ZINC000003630688 210069074 /nfs/dbraw/zinc/06/90/74/210069074.db2.gz XEZBSEOSEVYUJO-UHFFFAOYSA-N 2 0 346.459 3.268 1 0 EGAFRP CC(C)[NH2+]CC(=O)Nc1cccc2c1C[N@H+](C)C[C@@H]2c1ccccc1 ZINC000040505060 213326169 /nfs/dbraw/zinc/32/61/69/213326169.db2.gz SIBDDQUAJLKKAZ-GOSISDBHSA-N 2 0 337.467 3.200 1 0 EGAFRP Nc1cc[n+](CCCC[n+]2ccc(N)c3ccccc32)c2ccccc12 ZINC000013758344 211633024 /nfs/dbraw/zinc/63/30/24/211633024.db2.gz XPJPPLUQFSFUOG-UHFFFAOYSA-P 2 0 344.462 3.213 1 0 EGAFRP CC(C)(C)[NH2+]CCCC[NH2+]CCCC[NH2+]CCCC[NH2+]C(C)(C)C ZINC000013602322 211589729 /nfs/dbraw/zinc/58/97/29/211589729.db2.gz SMBPHPMWRZNIRT-UHFFFAOYSA-N 4 0 342.616 3.282 1 0 EGAFRP NC(=[NH2+])c1ccc(-c2ccc(-c3ccc(C(N)=[NH2+])c(F)c3)o2)cc1F ZINC000169310164 226240026 /nfs/dbraw/zinc/24/00/26/226240026.db2.gz WKPYOQRIHGKSLQ-UHFFFAOYSA-N 2 0 340.333 3.460 1 0 EGAFRP NC(=[NH2+])c1ccc(-c2ccc(-c3ccc(C(N)=[NH2+])cc3F)o2)c(F)c1 ZINC000040379391 213294543 /nfs/dbraw/zinc/29/45/43/213294543.db2.gz RJVAZHBYUJMNTP-UHFFFAOYSA-N 2 0 340.333 3.460 1 0 EGAFRP [NH2+]=C(NCCCCC[NH+]1CCCC1)NCCc1ccc(Cl)cc1 ZINC000013809079 211643958 /nfs/dbraw/zinc/64/39/58/211643958.db2.gz YQVWZXWPAGWKNS-UHFFFAOYSA-N 2 0 336.911 3.263 1 0 EGAFRP CC[NH+](CC)CCNc1[nH+]cc(C)c2c1c1cc(O)ccc1n2C ZINC000005139320 210399077 /nfs/dbraw/zinc/39/90/77/210399077.db2.gz FLZIXNNVAJKPIW-UHFFFAOYSA-N 2 0 326.444 3.494 1 0 EGAFRP NC(=[NH2+])c1ccc2oc(CCc3cc4ccc(C(N)=[NH2+])cc4[nH]3)cc2c1 ZINC000000009107 208549111 /nfs/dbraw/zinc/54/91/11/208549111.db2.gz QTTOLKZRFCQQQB-UHFFFAOYSA-N 2 0 345.406 3.267 1 0 EGAFRP [NH3+]CCCC[N@H+](Cc1cn2ccccc2n1)[C@H]1CCCc2cccnc21 ZINC000035813688 213050950 /nfs/dbraw/zinc/05/09/50/213050950.db2.gz IKLZGHCMOLBHGR-IBGZPJMESA-N 2 0 349.482 3.348 1 0 EGAFRP COc1ccc(C[NH2+]CCCC[NH2+]Cc2ccc(OC)cc2)cc1 ZINC000028258780 202167813 /nfs/dbraw/zinc/16/78/13/202167813.db2.gz RLBUJFLNOYOSCZ-UHFFFAOYSA-N 2 0 328.456 3.363 1 0 EGAFRP CC[NH+](CC)C[C@@H](c1cccc(C(F)(F)F)c1)N1CC[NH+](C)CC1 ZINC000028526837 202172347 /nfs/dbraw/zinc/17/23/47/202172347.db2.gz CNVGQBJQJKAOGI-KRWDZBQOSA-N 2 0 343.437 3.336 1 0 EGAFRP CC[NH+](CC)C[C@H](c1cccc(C(F)(F)F)c1)N1CC[NH+](C)CC1 ZINC000028526835 202172200 /nfs/dbraw/zinc/17/22/00/202172200.db2.gz CNVGQBJQJKAOGI-QGZVFWFLSA-N 2 0 343.437 3.336 1 0 EGAFRP [NH3+]CCCC[N@H+](Cc1cn2ccccc2n1)[C@@H]1CCCc2cccnc21 ZINC000035813687 202310275 /nfs/dbraw/zinc/31/02/75/202310275.db2.gz IKLZGHCMOLBHGR-LJQANCHMSA-N 2 0 349.482 3.348 1 0 EGAFRP CC[NH2+]CCC(=O)Nc1cccc2c1C[N@H+](C)C[C@@H]2c1ccccc1 ZINC000028219506 202166438 /nfs/dbraw/zinc/16/64/38/202166438.db2.gz OUDBMSSDLYKRDA-GOSISDBHSA-N 2 0 337.467 3.202 1 0 EGAFRP c1cc(CC[NH+]2CCCC2)cc(N2CCC([NH+]3CCCC3)CC2)c1 ZINC000103298424 204072990 /nfs/dbraw/zinc/07/29/90/204072990.db2.gz XXCKYCGUYJJDNV-UHFFFAOYSA-N 2 0 327.516 3.390 1 0 EGAFRP CCCCCCC(=O)N(CCCC[NH+](C)C)CCCC[NH+](C)C ZINC000014711025 571720790 /nfs/dbraw/zinc/72/07/90/571720790.db2.gz PPWRHGUJPRPAQC-UHFFFAOYSA-N 2 0 327.557 3.469 1 0 endogenous,in-man EGAFRP COc1ccc(C[N@H+](CCCC[NH3+])Cc2ccccc2)cc1OC ZINC000027656588 202159164 /nfs/dbraw/zinc/15/91/64/202159164.db2.gz PHXWUXRWITXEAP-UHFFFAOYSA-N 2 0 328.456 3.445 1 0 EGAFRP NC(=[NH2+])c1ccc(-c2cc(N)cc(-c3ccc(C(N)=[NH2+])cc3)c2)cc1 ZINC000096908771 203899275 /nfs/dbraw/zinc/89/92/75/203899275.db2.gz NGEZZURGVPBAIE-UHFFFAOYSA-N 2 0 329.407 3.171 1 0 EGAFRP CC[NH2+]CCC[NH2+]CCCCCCC[NH2+]CCC[NH2+]C[C@@H](C)CC ZINC000029394136 202185501 /nfs/dbraw/zinc/18/55/01/202185501.db2.gz WGTHCWACHMWUJO-FQEVSTJZSA-N 4 0 342.616 3.142 1 0 EGAFRP NC(=[NH2+])c1ccc(-c2cc(-c3cccc(C(N)=[NH2+])c3Cl)on2)cc1 ZINC000028644931 202173656 /nfs/dbraw/zinc/17/36/56/202173656.db2.gz AFIXLLNEMVCBSQ-UHFFFAOYSA-N 2 0 339.786 3.230 1 0 EGAFRP C[NH+]1CCN(c2ccc3[nH]c(CCc4ccccc4F)[nH+]c3c2)CC1 ZINC000587150809 1298053843 /nfs/dbraw/zinc/05/38/43/1298053843.db2.gz SWVPFQHXZDZRMU-UHFFFAOYSA-N 2 0 338.430 3.239 1 0 EGAFRP CCC[NH+]1CCC(N2CC[C@]3(C2)CCC[N@H+](CC2CCC2)C3)CC1 ZINC000012439748 283318870 /nfs/dbraw/zinc/31/88/70/283318870.db2.gz VXMTWGSILZVSJU-OAQYLSRUSA-N 2 0 333.564 3.449 1 0 EGAFRP NC(=[NH2+])c1ccc(-c2cc(-c3cc(C(N)=[NH2+])ccc3Cl)on2)cc1 ZINC000103224366 219272834 /nfs/dbraw/zinc/27/28/34/219272834.db2.gz XIVFMBAVPQICBO-UHFFFAOYSA-N 2 0 339.786 3.230 1 0 EGAFRP C[NH+](C)CCC[C@]1(c2ccc(F)cc2)OCc2cc(C[NH3+])ccc21 ZINC000103245905 219274823 /nfs/dbraw/zinc/27/48/23/219274823.db2.gz ADGFGICBGFREFM-HXUWFJFHSA-N 2 0 328.431 3.400 1 0 EGAFRP CC[C@@H](C[NH+]1CCC(C[NH+]2CCC(O)CC2)CC1)c1ccccc1 ZINC000072179937 216065657 /nfs/dbraw/zinc/06/56/57/216065657.db2.gz PWWUESMWWLPHLU-IBGZPJMESA-N 2 0 330.516 3.349 1 0 EGAFRP O=C1NC(CCC[N@H+]2CC=C(c3ccccc3)CC2)=N[C@@H]2CCC[C@@H]12 ZINC000169360634 581100824 /nfs/dbraw/zinc/10/08/24/581100824.db2.gz WIQUOWNSAPQDKI-RTBURBONSA-N 2 0 337.467 3.253 1 0 EGAFRP c1ccc2c(c1)ccc[n+]2CCOCC[n+]1cccc2ccccc21 ZINC000071294580 215755204 /nfs/dbraw/zinc/75/52/04/215755204.db2.gz WDMOTYHTADJONA-UHFFFAOYSA-N 2 0 330.431 3.285 1 0 EGAFRP NC(=[NH2+])c1ccc(-c2ccc(-c3nc4cc(C(N)=[NH2+])ccc4o3)o2)cc1 ZINC000014209777 211712294 /nfs/dbraw/zinc/71/22/94/211712294.db2.gz QGSDZVBDALDXMK-UHFFFAOYSA-N 2 0 345.362 3.323 1 0 EGAFRP CCC(=O)N(CCCCC[NH3+])C1CC[NH+](CCc2ccccc2)CC1 ZINC000066112134 215014765 /nfs/dbraw/zinc/01/47/65/215014765.db2.gz TXMQTAANMVWBQC-UHFFFAOYSA-N 2 0 345.531 3.061 1 0 EGAFRP CC(C)[NH2+]CC(=O)Nc1cccc2c1C[N@H+](C)C[C@H]2c1ccccc1 ZINC000040505063 213326230 /nfs/dbraw/zinc/32/62/30/213326230.db2.gz SIBDDQUAJLKKAZ-SFHVURJKSA-N 2 0 337.467 3.200 1 0 EGAFRP NC(=[NH2+])c1ccc(-c2cc(-c3ccc(C(N)=[NH2+])cc3Cl)on2)cc1 ZINC000028644392 212629332 /nfs/dbraw/zinc/62/93/32/212629332.db2.gz NEDPXMKLEODYFZ-UHFFFAOYSA-N 2 0 339.786 3.230 1 0 EGAFRP CCCCN(Cc1cccc2ccccc21)C(=O)[C@@H]([NH3+])CCCC[NH3+] ZINC000103256886 219276012 /nfs/dbraw/zinc/27/60/12/219276012.db2.gz UPBGFUMVRYCOBB-FQEVSTJZSA-N 2 0 341.499 3.425 1 0 EGAFRP C[NH+](C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C[NH3+])ccc21 ZINC000103245903 219274370 /nfs/dbraw/zinc/27/43/70/219274370.db2.gz ADGFGICBGFREFM-FQEVSTJZSA-N 2 0 328.431 3.400 1 0 EGAFRP O=C1NC(CCC[N@H+]2CC=C(c3ccccc3)CC2)=N[C@H]2CCC[C@H]12 ZINC000028524104 581100939 /nfs/dbraw/zinc/10/09/39/581100939.db2.gz WIQUOWNSAPQDKI-OALUTQOASA-N 2 0 337.467 3.253 1 0 EGAFRP [NH3+]CCCC[N@H+](CCC[NH3+])C1c2ccccc2CCc2ccccc21 ZINC000040762637 213384194 /nfs/dbraw/zinc/38/41/94/213384194.db2.gz GTZZSZGETRRBFR-UHFFFAOYSA-N 3 0 337.511 3.264 1 0 EGAFRP CC(C)(O)C[N@H+](Cc1ccc(F)cc1C(F)(F)F)C1CC[NH2+]CC1 ZINC000036093166 213061962 /nfs/dbraw/zinc/06/19/62/213061962.db2.gz SWHHPRMJECGQTA-UHFFFAOYSA-N 2 0 348.384 3.169 1 0 EGAFRP O=C1NC(CCC[N@H+]2CC=C(c3ccccc3)CC2)=N[C@H]2CCC[C@@H]12 ZINC000169360636 581100801 /nfs/dbraw/zinc/10/08/01/581100801.db2.gz WIQUOWNSAPQDKI-MOPGFXCFSA-N 2 0 337.467 3.253 1 0 EGAFRP NC(=[NH2+])c1ccc(-c2ccc(-c3ccc(C(N)=[NH2+])nc3)s2)s1 ZINC000066166510 215019157 /nfs/dbraw/zinc/01/91/57/215019157.db2.gz QKNITNIIAGVQBB-UHFFFAOYSA-N 2 0 327.438 3.107 1 0 EGAFRP [NH3+]C[C@H]1Cc2sccc2C2(CC[NH+](Cc3ccccc3)CC2)O1 ZINC000053226518 214170951 /nfs/dbraw/zinc/17/09/51/214170951.db2.gz DKLZDESNIPBBLL-MRXNPFEDSA-N 2 0 328.481 3.139 1 0 EGAFRP NC(=[NH2+])c1cccc(-c2cc(-c3cc(C(N)=[NH2+])ccc3Cl)no2)c1 ZINC000103235024 219273661 /nfs/dbraw/zinc/27/36/61/219273661.db2.gz DBUMDNFVSTVNOU-UHFFFAOYSA-N 2 0 339.786 3.230 1 0 EGAFRP CC[C@H](C)[C@@H](C[NH2+]C)NC[C@@H](Cc1ccc(O)cc1)[NH2+]CC(C)(C)C ZINC000022938870 212338426 /nfs/dbraw/zinc/33/84/26/212338426.db2.gz VZMKGTWOYSSQOZ-ILZDJORESA-N 2 0 349.563 3.163 3 0 EGAFRP NC(=[NH2+])c1ccc2oc(CCc3ccc(O[C@H]4CC[NH2+]C4)cc3)cc2c1 ZINC000012354915 211353842 /nfs/dbraw/zinc/35/38/42/211353842.db2.gz CVFDRPGKRTVOEX-IBGZPJMESA-N 2 0 349.434 3.243 1 0 EGAFRP CC[C@H](C[NH+]1CCC(C[NH+]2CCC(O)CC2)CC1)c1ccccc1 ZINC000072179938 216066501 /nfs/dbraw/zinc/06/65/01/216066501.db2.gz PWWUESMWWLPHLU-LJQANCHMSA-N 2 0 330.516 3.349 1 0 EGAFRP