smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(C)c1ccc([C@H](CNC(=O)CN2C(=O)c3ccccc3C2=O)N2CCCC2)cc1 ZINC000005098137 559245302 /nfs/dbraw/zinc/24/53/02/559245302.db2.gz QSGWBRQBNBUVDM-NRFANRHFSA-N 0 3 420.513 2.302 50 10 HECAHN COc1ccc(C)cc1NC(=O)C(=O)NC[C@H](c1ccc2c(c1)CCN2C)N(C)C ZINC000008963874 571190560 /nfs/dbraw/zinc/19/05/60/571190560.db2.gz BEBYOEDSPLENBS-HXUWFJFHSA-N 0 3 410.518 2.354 50 10 HECAHN CN(C)CCOC(=O)CCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S ZINC000001767647 569052223 /nfs/dbraw/zinc/05/22/23/569052223.db2.gz CQZNWAJMNDRCOM-GDNBJRDFSA-N 0 3 408.501 2.111 50 10 HECAHN CN(C)[C@@H](CNC(=O)C(=O)NCCc1ccccc1)c1ccc2c(c1)CCCN2C ZINC000013008692 569407015 /nfs/dbraw/zinc/40/70/15/569407015.db2.gz YSWBHGBNAATILB-QFIPXVFZSA-N 0 3 408.546 2.147 50 10 HECAHN CN(C)c1ccc([C@@H](CNC(=O)CN2C(=O)c3ccccc3C2=O)N2CCCC2)cc1 ZINC000005098136 559245309 /nfs/dbraw/zinc/24/53/09/559245309.db2.gz QSGWBRQBNBUVDM-OAQYLSRUSA-N 0 3 420.513 2.302 50 10 HECAHN COc1ccc(NC(=O)C(=O)NC[C@@H](c2ccc(N(C)C)cc2)N(C)C)cc1OC ZINC000005340547 560567608 /nfs/dbraw/zinc/56/76/08/560567608.db2.gz YHSKAWZPXMIOLY-SFHVURJKSA-N 0 3 414.506 2.127 50 10 HECAHN CN(C)[C@@H](CNC(=O)C(=O)NCc1ccc(F)cc1)c1ccc2c(c1)CCCN2C ZINC000013008570 569406909 /nfs/dbraw/zinc/40/69/09/569406909.db2.gz COTPOGRUAPTUQR-NRFANRHFSA-N 0 3 412.509 2.243 50 10 HECAHN O=C1c2cccc(N3CCN(Cc4ccccc4O)CC3)c2C(=O)N1C[C@H]1CCCO1 ZINC000059314262 558934050 /nfs/dbraw/zinc/93/40/50/558934050.db2.gz UKPCGKAMMAZCCP-GOSISDBHSA-N 0 3 421.497 2.489 50 10 HECAHN COc1ccc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCCN3C)N(C)C)cc1 ZINC000013008526 569406968 /nfs/dbraw/zinc/40/69/68/569406968.db2.gz KUDVPYKPYBVWAZ-OAQYLSRUSA-N 0 3 410.518 2.435 50 10 HECAHN COc1cccc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCCN3C)N(C)C)c1 ZINC000013008670 569406987 /nfs/dbraw/zinc/40/69/87/569406987.db2.gz PLHPLWZVBQRXFD-OAQYLSRUSA-N 0 3 410.518 2.435 50 10 HECAHN CN(C)[C@@H](CNC(=O)C(=O)Nc1ccc2c(c1)OCO2)c1ccc2c(c1)CCCN2C ZINC000013008576 569407018 /nfs/dbraw/zinc/40/70/18/569407018.db2.gz XILJCDUVONMSCI-IBGZPJMESA-N 0 3 424.501 2.155 50 10 HECAHN CCC(=O)N[C@@H](c1nnc2n1CCN(Cc1cc(OC)ccc1O)CC2)C(C)C ZINC000014999338 558696978 /nfs/dbraw/zinc/69/69/78/558696978.db2.gz ZJURJPIZGIEECE-HXUWFJFHSA-N 0 3 401.511 2.274 50 10 HECAHN CC(=O)Nc1ccc(NC(=O)C(=O)NC[C@@H](c2ccc(N(C)C)cc2)N(C)C)cc1 ZINC000005340529 560567260 /nfs/dbraw/zinc/56/72/60/560567260.db2.gz XRDVCVKHPZTKEY-FQEVSTJZSA-N 0 3 411.506 2.069 50 10 HECAHN CN(C)[C@@H](CNC(=O)C(=O)Nc1ccc(F)c(F)c1)c1ccc2c(c1)CCN2C ZINC000008963924 571190322 /nfs/dbraw/zinc/19/03/22/571190322.db2.gz BGVGEUGNZADENX-IBGZPJMESA-N 0 3 402.445 2.315 50 10 HECAHN CN(C)[C@@H](CNC(=O)C(=O)NCc1ccc(Cl)cc1)c1ccc2c(c1)CCN2C ZINC000008963846 571190454 /nfs/dbraw/zinc/19/04/54/571190454.db2.gz YUFFFUBSJRTNFU-FQEVSTJZSA-N 0 3 414.937 2.368 50 10 HECAHN CCOc1ccc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCN3C)N(C)C)cc1 ZINC000008963880 571190505 /nfs/dbraw/zinc/19/05/05/571190505.db2.gz FUGVHMFBRUPIJD-OAQYLSRUSA-N 0 3 410.518 2.435 50 10 HECAHN CN(C)c1ccc([C@H](CNC(=O)CN2CCN(Cc3ccccc3)CC2)N(C)C)cc1 ZINC000061997234 560564977 /nfs/dbraw/zinc/56/49/77/560564977.db2.gz NPUOXXAGEFKBFZ-DEOSSOPVSA-N 0 3 423.605 2.289 50 10 HECAHN CN(C)[C@H](CNC(=O)C(=O)NCCc1ccccc1)c1ccc2c(c1)CCCN2C ZINC000013008695 569406931 /nfs/dbraw/zinc/40/69/31/569406931.db2.gz YSWBHGBNAATILB-JOCHJYFZSA-N 0 3 408.546 2.147 50 10 HECAHN CN(C)c1ccc(CN2CCc3nnc(CNC(=O)Cc4ccccc4)n3CC2)cc1 ZINC000015003288 558698597 /nfs/dbraw/zinc/69/85/97/558698597.db2.gz UVYOUCLULXMVIW-UHFFFAOYSA-N 0 3 418.545 2.261 50 10 HECAHN CN(C)c1ccc([C@@H](CNC(=O)C(=O)NCc2ccc(Cl)cc2)N(C)C)cc1 ZINC000005340201 560567271 /nfs/dbraw/zinc/56/72/71/560567271.db2.gz RVTYWTFRACWUEI-LJQANCHMSA-N 0 3 402.926 2.441 50 10 HECAHN COc1ccc(C)cc1NC(=O)C(=O)NC[C@@H](c1ccc2c(c1)CCN2C)N(C)C ZINC000008963873 571190409 /nfs/dbraw/zinc/19/04/09/571190409.db2.gz BEBYOEDSPLENBS-FQEVSTJZSA-N 0 3 410.518 2.354 50 10 HECAHN O=C1c2cccc(N3CCN(Cc4ccccc4O)CC3)c2C(=O)N1C[C@@H]1CCCO1 ZINC000059314260 558933849 /nfs/dbraw/zinc/93/38/49/558933849.db2.gz UKPCGKAMMAZCCP-SFHVURJKSA-N 0 3 421.497 2.489 50 10 HECAHN COC(=O)c1cc2ccccc2c(C[N@@H+]2CCC[C@@H](C(=O)N3CCOCC3)C2)c1[O-] ZINC000012820055 568991761 /nfs/dbraw/zinc/99/17/61/568991761.db2.gz JRWLGIHGMIIUFL-QGZVFWFLSA-N 0 3 412.486 2.403 50 10 HECAHN COC(=O)c1cc2ccccc2c(C[N@H+]2CCC[C@@H](C(=O)N3CCOCC3)C2)c1[O-] ZINC000012820055 568991764 /nfs/dbraw/zinc/99/17/64/568991764.db2.gz JRWLGIHGMIIUFL-QGZVFWFLSA-N 0 3 412.486 2.403 50 10 HECAHN COc1ccc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)N(C)C)cc1 ZINC000013008528 569406975 /nfs/dbraw/zinc/40/69/75/569406975.db2.gz KUDVPYKPYBVWAZ-NRFANRHFSA-N 0 3 410.518 2.435 50 10 HECAHN CN(C)[C@H](CNC(=O)C(=O)Nc1ccc2c(c1)OCO2)c1ccc2c(c1)CCCN2C ZINC000013008579 569407022 /nfs/dbraw/zinc/40/70/22/569407022.db2.gz XILJCDUVONMSCI-LJQANCHMSA-N 0 3 424.501 2.155 50 10 HECAHN CCN1C(=O)C(=CNC2CCN(Cc3ccccc3)CC2)C(=O)N(CC)C1=S ZINC000019996936 558317640 /nfs/dbraw/zinc/31/76/40/558317640.db2.gz XKKDRSLRSZEHGQ-UHFFFAOYSA-N 0 3 400.548 2.120 50 10 HECAHN CN(C)c1ccc([C@@H](CNC(=O)C(=O)NCc2ccccc2Cl)N(C)C)cc1 ZINC000005340465 560567282 /nfs/dbraw/zinc/56/72/82/560567282.db2.gz XEMWSWDWAHONJA-LJQANCHMSA-N 0 3 402.926 2.441 50 10 HECAHN CCOc1ccccc1NC(=O)C(=O)NC[C@H](c1ccc2c(c1)CCN2C)N(C)C ZINC000008963990 571190750 /nfs/dbraw/zinc/19/07/50/571190750.db2.gz SODWMWBHRKXGAW-HXUWFJFHSA-N 0 3 410.518 2.435 50 10 HECAHN COc1ccccc1NC(=O)C(=O)NC[C@H](c1ccc2c(c1)CCCN2C)N(C)C ZINC000009135438 537079125 /nfs/dbraw/zinc/07/91/25/537079125.db2.gz YMDSHPQSKKMXIU-HXUWFJFHSA-N 0 3 410.518 2.435 50 10 HECAHN CC(=O)Nc1cccc(NC(=O)C(=O)NC[C@@H](c2ccc(N(C)C)cc2)N(C)C)c1 ZINC000005340519 560567280 /nfs/dbraw/zinc/56/72/80/560567280.db2.gz AKVYSYWGAVIAFO-FQEVSTJZSA-N 0 3 411.506 2.069 50 10 HECAHN COc1ccc(NC(=O)C(=O)NC[C@H](c2ccc(N(C)C)cc2)N(C)C)cc1OC ZINC000005340543 560567625 /nfs/dbraw/zinc/56/76/25/560567625.db2.gz YHSKAWZPXMIOLY-GOSISDBHSA-N 0 3 414.506 2.127 50 10 HECAHN COc1ccccc1N1C(=O)C(=CNCCN(C)C)C(=O)N(c2ccccc2)C1=S ZINC000020390191 558358980 /nfs/dbraw/zinc/35/89/80/558358980.db2.gz ZKFRVRAYFIKNRD-BMRADRMJSA-N 0 3 424.526 2.395 50 10 HECAHN CCC(=O)N[C@H](c1nnc2n1CCN(Cc1cc(OC)ccc1O)CC2)C(C)C ZINC000014999335 558697054 /nfs/dbraw/zinc/69/70/54/558697054.db2.gz ZJURJPIZGIEECE-FQEVSTJZSA-N 0 3 401.511 2.274 50 10 HECAHN CCOc1ccc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCN3C)N(C)C)cc1 ZINC000008963879 571190540 /nfs/dbraw/zinc/19/05/40/571190540.db2.gz FUGVHMFBRUPIJD-NRFANRHFSA-N 0 3 410.518 2.435 50 10 HECAHN COc1ccc(N2CCN([C@H]3CCCN(C(=O)CCn4ccnc4C)C3)CC2)cc1 ZINC000011663865 132348792 /nfs/dbraw/zinc/34/87/92/132348792.db2.gz MZBVOJPCZBDXLO-NRFANRHFSA-N 0 3 411.550 2.403 50 10 HECAHN O=S(=O)(NCc1ccc(N2CCNCC2)c(F)c1)C1=Cc2ccccc2OC1 ZINC000253416074 569367122 /nfs/dbraw/zinc/36/71/22/569367122.db2.gz WCKVRSXOIHWHJQ-UHFFFAOYSA-N 0 3 403.479 2.088 50 10 HECAHN CN(C)[C@H](CNC(=O)C(=O)NCc1ccc(Cl)cc1)c1ccc2c(c1)CCN2C ZINC000008963845 571190431 /nfs/dbraw/zinc/19/04/31/571190431.db2.gz YUFFFUBSJRTNFU-HXUWFJFHSA-N 0 3 414.937 2.368 50 10 HECAHN CN(C)[C@@H](CNC(=O)C(=O)NCc1ccccc1Cl)c1ccc2c(c1)CCN2C ZINC000008963986 571190564 /nfs/dbraw/zinc/19/05/64/571190564.db2.gz BKOLLRNETGMSGI-FQEVSTJZSA-N 0 3 414.937 2.368 50 10 HECAHN CN1CCN(c2ccc(CNC(=O)c3ccc(CN4CCOCC4)cc3)cc2)CC1 ZINC000065363551 558974560 /nfs/dbraw/zinc/97/45/60/558974560.db2.gz GALLSGRKQFXAII-UHFFFAOYSA-N 0 3 408.546 2.201 50 10 HECAHN CN(C)c1ccc([C@@H](CNC(=O)CN2CCN(Cc3ccccc3)CC2)N(C)C)cc1 ZINC000061997233 560565018 /nfs/dbraw/zinc/56/50/18/560565018.db2.gz NPUOXXAGEFKBFZ-XMMPIXPASA-N 0 3 423.605 2.289 50 10 HECAHN CN(C)[C@H](CNC(=O)C(=O)NCc1ccc(F)cc1)c1ccc2c(c1)CCCN2C ZINC000013008573 569406951 /nfs/dbraw/zinc/40/69/51/569406951.db2.gz COTPOGRUAPTUQR-OAQYLSRUSA-N 0 3 412.509 2.243 50 10 HECAHN CN(C)[C@H](CNC(=O)C(=O)NCc1ccccc1Cl)c1ccc2c(c1)CCN2C ZINC000008963985 571190377 /nfs/dbraw/zinc/19/03/77/571190377.db2.gz BKOLLRNETGMSGI-HXUWFJFHSA-N 0 3 414.937 2.368 50 10 HECAHN CN(C)[C@H](CNC(=O)C(=O)Nc1ccc(F)c(F)c1)c1ccc2c(c1)CCN2C ZINC000008963923 571190488 /nfs/dbraw/zinc/19/04/88/571190488.db2.gz BGVGEUGNZADENX-LJQANCHMSA-N 0 3 402.445 2.315 50 10 HECAHN COc1ccc(N2CCN([C@@H]3CCCN(C(=O)CCn4ccnc4C)C3)CC2)cc1 ZINC000011663866 132348769 /nfs/dbraw/zinc/34/87/69/132348769.db2.gz MZBVOJPCZBDXLO-OAQYLSRUSA-N 0 3 411.550 2.403 50 10 HECAHN O=C(Cc1cccc(F)c1)NCc1nnc2n1CC[N@@H+](Cc1ccccc1[O-])CC2 ZINC000020773732 558411411 /nfs/dbraw/zinc/41/14/11/558411411.db2.gz ZFGXKCUXCDFINA-UHFFFAOYSA-N 0 3 409.465 2.040 50 10 HECAHN O=C(Cc1cccc(F)c1)NCc1nnc2n1CC[N@H+](Cc1ccccc1[O-])CC2 ZINC000020773732 558411412 /nfs/dbraw/zinc/41/14/12/558411412.db2.gz ZFGXKCUXCDFINA-UHFFFAOYSA-N 0 3 409.465 2.040 50 10 HECAHN COc1ccccc1NC(=O)C(=O)NC[C@@H](c1ccc2c(c1)CCCN2C)N(C)C ZINC000009135439 537078214 /nfs/dbraw/zinc/07/82/14/537078214.db2.gz YMDSHPQSKKMXIU-FQEVSTJZSA-N 0 3 410.518 2.435 50 10 HECAHN CN(C)c1ccc([C@H](CNC(=O)C(=O)NCc2ccc(Cl)cc2)N(C)C)cc1 ZINC000005340208 560567292 /nfs/dbraw/zinc/56/72/92/560567292.db2.gz RVTYWTFRACWUEI-IBGZPJMESA-N 0 3 402.926 2.441 50 10 HECAHN CN(C)[C@H](CNC(=O)C(=O)Nc1cc(F)ccc1F)c1ccc2c(c1)CCN2C ZINC000008963915 571190567 /nfs/dbraw/zinc/19/05/67/571190567.db2.gz FEOYIOUKOOULRP-LJQANCHMSA-N 0 3 402.445 2.315 50 10 HECAHN CC(=O)Nc1cccc(NC(=O)C(=O)NC[C@H](c2ccc(N(C)C)cc2)N(C)C)c1 ZINC000005340521 560567289 /nfs/dbraw/zinc/56/72/89/560567289.db2.gz AKVYSYWGAVIAFO-HXUWFJFHSA-N 0 3 411.506 2.069 50 10 HECAHN COc1cccc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)N(C)C)c1 ZINC000013008673 569407027 /nfs/dbraw/zinc/40/70/27/569407027.db2.gz PLHPLWZVBQRXFD-NRFANRHFSA-N 0 3 410.518 2.435 50 10 HECAHN CN(C)[C@@H](CNC(=O)C(=O)Nc1cc(F)ccc1F)c1ccc2c(c1)CCN2C ZINC000008963916 571190514 /nfs/dbraw/zinc/19/05/14/571190514.db2.gz FEOYIOUKOOULRP-IBGZPJMESA-N 0 3 402.445 2.315 50 10 HECAHN CN(C)c1ccc([C@H](CNC(=O)C(=O)NCc2ccccc2Cl)N(C)C)cc1 ZINC000005340469 560567308 /nfs/dbraw/zinc/56/73/08/560567308.db2.gz XEMWSWDWAHONJA-IBGZPJMESA-N 0 3 402.926 2.441 50 10 HECAHN CC(=O)Nc1ccc(NC(=O)C(=O)NC[C@H](c2ccc(N(C)C)cc2)N(C)C)cc1 ZINC000005340530 560567276 /nfs/dbraw/zinc/56/72/76/560567276.db2.gz XRDVCVKHPZTKEY-HXUWFJFHSA-N 0 3 411.506 2.069 50 10 HECAHN COC(=O)c1cc2ccccc2c(C[N@@H+]2CCC[C@H](C(=O)N3CCOCC3)C2)c1[O-] ZINC000012820062 568991813 /nfs/dbraw/zinc/99/18/13/568991813.db2.gz JRWLGIHGMIIUFL-KRWDZBQOSA-N 0 3 412.486 2.403 50 10 HECAHN COC(=O)c1cc2ccccc2c(C[N@H+]2CCC[C@H](C(=O)N3CCOCC3)C2)c1[O-] ZINC000012820062 568991815 /nfs/dbraw/zinc/99/18/15/568991815.db2.gz JRWLGIHGMIIUFL-KRWDZBQOSA-N 0 3 412.486 2.403 50 10 HECAHN CCOc1ccccc1NC(=O)C(=O)NC[C@@H](c1ccc2c(c1)CCN2C)N(C)C ZINC000008963989 571190677 /nfs/dbraw/zinc/19/06/77/571190677.db2.gz SODWMWBHRKXGAW-FQEVSTJZSA-N 0 3 410.518 2.435 50 10 HECAHN