smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(N2CCC[N@H+](CC3CCN(C(=O)c4ccnn4C)CC3)CC2)cc1 ZINC000019289092 558862062 /nfs/dbraw/zinc/86/20/62/558862062.db2.gz KODSQOFIXLAKPL-UHFFFAOYSA-N 1 0 411.550 2.493 40 10 HECBRO C[NH+]1CCN(c2ccc([N+](=O)[O-])cc2C=C2C(=O)OC3(CCCC3)OC2=O)CC1 ZINC000059489889 568707995 /nfs/dbraw/zinc/70/79/95/568707995.db2.gz UEHAMERDZSDMAA-UHFFFAOYSA-N 1 0 401.419 2.100 40 10 HECBRO COc1ccc(N2CC[NH+](C[C@H](O)COCCOc3ccc(F)cc3)CC2)cc1 ZINC000072238842 571304250 /nfs/dbraw/zinc/30/42/50/571304250.db2.gz VFLIPDDQXLXELR-FQEVSTJZSA-N 1 0 404.482 2.413 40 10 HECBRO C[C@H]1CCCN(c2nc3c(c(=O)[nH]2)C[N@H+](Cc2ccc(N4CCOCC4)cc2)CC3)C1 ZINC000012117873 132354406 /nfs/dbraw/zinc/35/44/06/132354406.db2.gz MNBDMIOHUFSCNK-SFHVURJKSA-N 1 0 423.561 2.401 40 10 HECBRO CN(C)c1ccc(C[N@@H+]2CC[C@]3(C2)COCc2c(C(=O)NC4CCC4)[nH]nc23)cc1 ZINC000306144004 568905388 /nfs/dbraw/zinc/90/53/88/568905388.db2.gz YTCHYLMTNYZYTK-QHCPKHFHSA-N 1 0 409.534 2.432 40 10 HECBRO C[C@H](NC(=O)c1ccnc(N2CC[NH+](C)CC2)c1)c1ccc(N2CCOCC2)cc1 ZINC000019662585 558953689 /nfs/dbraw/zinc/95/36/89/558953689.db2.gz GUGLHMXJEMOURD-SFHVURJKSA-N 1 0 409.534 2.161 40 10 HECBRO Cc1cc(C(=O)NCc2ccc(N3CC[NH+](C)CC3)cc2)ccc1NS(C)(=O)=O ZINC000216944707 568469618 /nfs/dbraw/zinc/46/96/18/568469618.db2.gz YGNYVHPKYVXWSH-UHFFFAOYSA-N 1 0 416.547 2.048 40 10 HECBRO Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCc1ccc(N2CC[NH+](C)CC2)cc1 ZINC000216947140 568469723 /nfs/dbraw/zinc/46/97/23/568469723.db2.gz DXIPPYZWXIIKAO-UHFFFAOYSA-N 1 0 404.492 2.134 40 10 HECBRO CC1CCN(c2nc3c(c(=O)[nH]2)C[N@H+](Cc2ccc(N4CCOCC4)cc2)CC3)CC1 ZINC000012117864 132354375 /nfs/dbraw/zinc/35/43/75/132354375.db2.gz DMUMIYJFMFKEQL-UHFFFAOYSA-N 1 0 423.561 2.401 40 10 HECBRO Cc1ccc(S(=O)(=O)NCc2ccc(N3CC[NH+](C)CC3)cc2)cc1[N+](=O)[O-] ZINC000216941467 568469597 /nfs/dbraw/zinc/46/95/97/568469597.db2.gz VARPVRGOYGGZGE-UHFFFAOYSA-N 1 0 404.492 2.134 40 10 HECBRO C[C@@H]1CCCN(c2nc3c(c(=O)[nH]2)C[N@H+](Cc2ccc(N4CCOCC4)cc2)CC3)C1 ZINC000012117872 132354297 /nfs/dbraw/zinc/35/42/97/132354297.db2.gz MNBDMIOHUFSCNK-GOSISDBHSA-N 1 0 423.561 2.401 40 10 HECBRO C[C@@H](NC(=O)c1ccnc(N2CC[NH+](C)CC2)c1)c1ccc(N2CCOCC2)cc1 ZINC000019662583 558953597 /nfs/dbraw/zinc/95/35/97/558953597.db2.gz GUGLHMXJEMOURD-GOSISDBHSA-N 1 0 409.534 2.161 40 10 HECBRO CCc1cc(S(=O)(=O)NCc2ccc(N3CC[NH+](C)CC3)cc2)ccc1OC ZINC000223712096 568557082 /nfs/dbraw/zinc/55/70/82/568557082.db2.gz FTZXHZIAMBWOQI-UHFFFAOYSA-N 1 0 403.548 2.488 40 10 HECBRO CC1(C)CN(S(=O)(=O)c2ccccc2)C[C@@H]2C[N@H+](Cc3ccccc3O)CCN21 ZINC000253401194 291203479 /nfs/dbraw/zinc/20/34/79/291203479.db2.gz MPFKMGJTBDBNOB-IBGZPJMESA-N 1 0 415.559 2.362 40 10 biogenic,in-vitro HECBRO COc1ccc(N2CCN(C(=O)C[N@@H+]3CCC[C@H](Cn4ccnc4C)C3)CC2)cc1 ZINC000019658099 558950024 /nfs/dbraw/zinc/95/00/24/558950024.db2.gz YODOCWGYUUOWMV-FQEVSTJZSA-N 1 0 411.550 2.261 40 10 HECBRO CN(C)c1ccc(CN2CCOC[C@H](Oc3ccc(S(C)(=O)=O)cc3)C2)cc1 ZINC000096269038 291204924 /nfs/dbraw/zinc/20/49/24/291204924.db2.gz BUWATHHGMWAHDB-HXUWFJFHSA-N 1 0 404.532 2.436 40 10 biogenic,in-vitro HECBRO COc1ccc(/C=C2\SC(=S)N(CC(=O)OCC[NH+](C)C)C2=O)cc1OC ZINC000005376036 557649031 /nfs/dbraw/zinc/64/90/31/557649031.db2.gz QNXYHRBVZIRIFQ-GDNBJRDFSA-N 1 0 410.517 2.010 40 10 HECBRO Cc1ccc(C(=O)NCc2ccc(N3CC[NH+](C)CC3)cc2)cc1NS(C)(=O)=O ZINC000216944468 568469630 /nfs/dbraw/zinc/46/96/30/568469630.db2.gz VZUXRZATOJYAQR-UHFFFAOYSA-N 1 0 416.547 2.048 40 10 HECBRO C[NH+]1CCN(c2ccc(CNC(=O)CCCN3C(=O)c4ccccc4C3=O)cc2)CC1 ZINC000219141296 568487208 /nfs/dbraw/zinc/48/72/08/568487208.db2.gz ZRWMLYACKZVKCU-UHFFFAOYSA-N 1 0 420.513 2.131 40 10 HECBRO CC[C@H]1C[N@H+](Cc2ccc(OC)cc2O)CC[C@H]1CC(=O)NCCN1CCOCC1 ZINC000020503974 560093558 /nfs/dbraw/zinc/09/35/58/560093558.db2.gz JUTUWLWQIPWKTJ-OALUTQOASA-N 1 0 419.566 2.087 40 10 biogenic,in-vitro HECBRO COC(=O)c1cc(S(=O)(=O)NCc2ccc(N3CC[NH+](C)CC3)cc2)ccc1C ZINC000223859679 568561226 /nfs/dbraw/zinc/56/12/26/568561226.db2.gz VYWXHKCEYUDQKH-UHFFFAOYSA-N 1 0 417.531 2.012 40 10 HECBRO COc1ccc(N2CCN(C(=O)C[N@@H+]3CCC[C@@H](Cn4ccnc4C)C3)CC2)cc1 ZINC000019658097 558950083 /nfs/dbraw/zinc/95/00/83/558950083.db2.gz YODOCWGYUUOWMV-HXUWFJFHSA-N 1 0 411.550 2.261 40 10 HECBRO COC(=O)c1ccc(C)c(S(=O)(=O)NCc2ccc(N3CC[NH+](C)CC3)cc2)c1 ZINC000223865031 568561310 /nfs/dbraw/zinc/56/13/10/568561310.db2.gz KGRNKIXJJXMABB-UHFFFAOYSA-N 1 0 417.531 2.012 40 10 HECBRO CNc1nc([C@H]2CCCN2C(=O)CCN(C)c2ccc(OC)cc2)nc2c1C[NH2+]CC2 ZINC000072372377 558959657 /nfs/dbraw/zinc/95/96/57/558959657.db2.gz HMHRQDWMNKJOCE-HXUWFJFHSA-N 1 0 424.549 2.363 40 10 HECBRO COc1ccc(/C=C2\SC(=S)N(CCCC(=O)N3CCN(C)CC3)C2=O)cc1 ZINC000019797633 560875691 /nfs/dbraw/zinc/87/56/91/560875691.db2.gz HYJADUFZRIQZED-VKAVYKQESA-N 1 0 419.572 2.451 40 10 HECBRO CC[NH+](CC)C[C@H](O)CNc1ccc(NC[C@@H]2CO2)c2c1C(=O)c1ccccc1C2=O ZINC000005424092 568990666 /nfs/dbraw/zinc/99/06/66/568990666.db2.gz JYOOEVFJWLBLKF-HZPDHXFCSA-N 1 0 423.513 2.387 40 10 HECBRO COC(=O)c1ccc(OC[C@@H](O)C[NH+]2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000026781682 558665204 /nfs/dbraw/zinc/66/52/04/558665204.db2.gz VFIPTDYTIBKXRZ-IBGZPJMESA-N 1 0 400.475 2.044 40 10 HECBRO O=C1CC[C@@H]([NH2+]Cc2ccc(O)c(CN3CCOCC3)c2)[C@H](c2ccccc2F)N1 ZINC000019368235 558877269 /nfs/dbraw/zinc/87/72/69/558877269.db2.gz ITOLDWWFSYUVKQ-OFNKIYASSA-N 1 0 413.493 2.473 40 10 HECBRO CCS(=O)(=O)Nc1ccc(C(=O)NCc2ccc(N3CC[NH+](C)CC3)cc2)cc1 ZINC000216945309 568469586 /nfs/dbraw/zinc/46/95/86/568469586.db2.gz GQEPNMCDHYQDJQ-UHFFFAOYSA-N 1 0 416.547 2.130 40 10 HECBRO COC(=O)c1ccc(OC[C@H](O)C[NH+]2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000026781684 558665246 /nfs/dbraw/zinc/66/52/46/558665246.db2.gz VFIPTDYTIBKXRZ-LJQANCHMSA-N 1 0 400.475 2.044 40 10 HECBRO COc1cc(OCC(=O)NCc2ccc(N3CC[NH+](C)CC3)cc2)ccc1[N+](=O)[O-] ZINC000219830457 568498807 /nfs/dbraw/zinc/49/88/07/568498807.db2.gz PTVOSKWDPBINNG-UHFFFAOYSA-N 1 0 414.462 2.050 40 10 HECBRO COc1cccc(C[N@@H+]2CCc3nc4cc(OC)c(OC)cc4c(=O)n3CC2)c1O ZINC000019567226 558926482 /nfs/dbraw/zinc/92/64/82/558926482.db2.gz RMEDKOCTTMLYJS-UHFFFAOYSA-N 1 0 411.458 2.186 40 10 HECBRO Cc1ccc(C[NH+]2CCC(c3nc4c(c(=O)[nH]3)CN(C(=O)C3CC3)CC4)CC2)c(O)c1 ZINC000072399004 524439641 /nfs/dbraw/zinc/43/96/41/524439641.db2.gz JZSLADRQXGRMRT-UHFFFAOYSA-N 1 0 422.529 2.458 40 10 HECBRO CC[NH+](CC)C[C@H](O)CNc1ccc(NC[C@H]2CO2)c2c1C(=O)c1ccccc1C2=O ZINC000005424110 568990716 /nfs/dbraw/zinc/99/07/16/568990716.db2.gz JYOOEVFJWLBLKF-CVEARBPZSA-N 1 0 423.513 2.387 40 10 HECBRO C[NH+]1CCN(c2ccc(CNC(=O)c3cccc(CN4CCOCC4)c3)cc2)CC1 ZINC000219249817 568488457 /nfs/dbraw/zinc/48/84/57/568488457.db2.gz YSLATACYVOKKKY-UHFFFAOYSA-N 1 0 408.546 2.201 40 10 HECBRO CNc1nc([C@@H]2CCCN2C(=O)CCN(C)c2ccc(OC)cc2)nc2c1C[NH2+]CC2 ZINC000072372376 558959634 /nfs/dbraw/zinc/95/96/34/558959634.db2.gz HMHRQDWMNKJOCE-FQEVSTJZSA-N 1 0 424.549 2.363 40 10 HECBRO CC[NH+](CC)C[C@@H](O)CNc1ccc(NC[C@H]2CO2)c2c1C(=O)c1ccccc1C2=O ZINC000003918220 560191448 /nfs/dbraw/zinc/19/14/48/560191448.db2.gz JYOOEVFJWLBLKF-HOTGVXAUSA-N 1 0 423.513 2.387 40 10 in-vitro HECBRO Cc1cc(N2CCCC2)ccc1C[N@@H+]1CCc2c(=O)[nH]c(N3CCOCC3)nc2C1 ZINC000072347205 558943789 /nfs/dbraw/zinc/94/37/89/558943789.db2.gz LTDFEIIIVSYBFX-UHFFFAOYSA-N 1 0 409.534 2.486 40 10 HECBRO C[NH+]1CCN(c2ccc([N+](=O)[O-])cc2C=C2C(=O)OC3(CCCCC3)OC2=O)CC1 ZINC000059489873 568708109 /nfs/dbraw/zinc/70/81/09/568708109.db2.gz ZXBSCSVCKIKRCF-UHFFFAOYSA-N 1 0 415.446 2.490 40 10 HECBRO C[C@]1(N(CC[NH2+]Cc2ccc(N)cc2)Cc2ccc(N)cc2)CCS(=O)(=O)C1 ZINC000575420411 569026010 /nfs/dbraw/zinc/02/60/10/569026010.db2.gz HQFDIBXLIWQTOY-NRFANRHFSA-N 1 0 402.564 2.020 40 10 HECBRO CN(C)c1ccc(C[N@@H+]2CC[C@@]3(C2)COCc2c(C(=O)NC4CCC4)[nH]nc23)cc1 ZINC000306144003 568905309 /nfs/dbraw/zinc/90/53/09/568905309.db2.gz YTCHYLMTNYZYTK-HSZRJFAPSA-N 1 0 409.534 2.432 40 10 HECBRO C[NH+]1CCN(c2ccc(CNC(=O)c3ccc(CN4CCCC4=O)cc3)cc2)CC1 ZINC000219235037 568488250 /nfs/dbraw/zinc/48/82/50/568488250.db2.gz FLQLMCQHYKFXEH-UHFFFAOYSA-N 1 0 406.530 2.491 40 10 HECBRO CC[NH+](CC)C[C@@H](O)CNc1ccc(NC[C@@H]2CO2)c2c1C(=O)c1ccccc1C2=O ZINC000005424131 568990745 /nfs/dbraw/zinc/99/07/45/568990745.db2.gz JYOOEVFJWLBLKF-JKSUJKDBSA-N 1 0 423.513 2.387 40 10 HECBRO COc1ccc(N2CC[NH+](C[C@@H](O)COCCOc3ccc(F)cc3)CC2)cc1 ZINC000072238843 571304305 /nfs/dbraw/zinc/30/43/05/571304305.db2.gz VFLIPDDQXLXELR-HXUWFJFHSA-N 1 0 404.482 2.413 40 10 HECBRO C[C@@]1(N(CC[NH2+]Cc2ccc(N)cc2)Cc2ccc(N)cc2)CCS(=O)(=O)C1 ZINC000575420412 569026005 /nfs/dbraw/zinc/02/60/05/569026005.db2.gz HQFDIBXLIWQTOY-OAQYLSRUSA-N 1 0 402.564 2.020 40 10 HECBRO Oc1ccccc1C[NH2+][C@@H]1[C@H]2CO[C@H](O2)[C@H](N2CCC(Cc3ccccc3)CC2)[C@H]1O ZINC000012483452 291213921 /nfs/dbraw/zinc/21/39/21/291213921.db2.gz LWPDHSDVCAQSQH-UUFXTFJOSA-N 1 0 424.541 2.290 40 10 biogenic,in-vitro HECBRO Cc1c(NS(C)(=O)=O)cccc1C(=O)NCc1ccc(N2CC[NH+](C)CC2)cc1 ZINC000216944237 568469638 /nfs/dbraw/zinc/46/96/38/568469638.db2.gz DBRGDXZZBQSFMC-UHFFFAOYSA-N 1 0 416.547 2.048 40 10 HECBRO