smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@@H](CN(C)C)Oc1ccc(O[C@@H](C)CN(C)C)c2c1C(=O)c1ccccc1C2=O ZINC000004783347 557597587 /nfs/dbraw/zinc/59/75/87/557597587.db2.gz BHJBHNPPUHUGQH-HOTGVXAUSA-N 0 3 410.514 3.120 40 10 HGCBHN CN(C)CCCOc1cccc2c1C(=O)c1c(OCCCN(C)C)cccc1C2=O ZINC000004783345 557597596 /nfs/dbraw/zinc/59/75/96/557597596.db2.gz WYALCKNWMZWZCV-UHFFFAOYSA-N 0 3 410.514 3.123 40 10 HGCBHN COc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccccc4O)[C@@H]3C2=O)cc1 ZINC000013584525 558845346 /nfs/dbraw/zinc/84/53/46/558845346.db2.gz YSVKRYZWYMEBMB-FKBYEOEOSA-N 0 3 416.433 3.452 40 10 HGCBHN CN(C)c1ccc(CN2CCC(O)(Cn3nc(-c4cccs4)ccc3=O)CC2)cc1 ZINC000019584961 558938854 /nfs/dbraw/zinc/93/88/54/558938854.db2.gz AMKNHHIYKIJRGH-UHFFFAOYSA-N 0 3 424.570 3.065 40 10 HGCBHN COc1ccccc1N1C(=O)C2ON(c3ccccc3)[C@H](c3ccccc3O)[C@@H]2C1=O ZINC000100884950 558800531 /nfs/dbraw/zinc/80/05/31/558800531.db2.gz ZGNWMGQGNCLURU-BDTNDASRSA-N 0 3 416.433 3.452 40 10 HGCBHN O=C([C@@H]1CCCN(Cc2ccc(N3CCOCC3)c(F)c2)C1)N1CCCCCC1 ZINC000019658345 558950235 /nfs/dbraw/zinc/95/02/35/558950235.db2.gz SWSOEIFJHQXBCL-HXUWFJFHSA-N 0 3 403.542 3.277 40 10 HGCBHN CN1CCCc2cc(CN3CCC[C@H]3c3ccc(C(=O)N4CCOCC4)cn3)ccc21 ZINC000248143324 569316534 /nfs/dbraw/zinc/31/65/34/569316534.db2.gz QWPHDLOJVSVQCU-DEOSSOPVSA-N 0 3 420.557 3.274 40 10 HGCBHN C[C@H](CN(C)C)Oc1ccc(O[C@H](C)CN(C)C)c2c1C(=O)c1ccccc1C2=O ZINC000004783350 557597620 /nfs/dbraw/zinc/59/76/20/557597620.db2.gz BHJBHNPPUHUGQH-HZPDHXFCSA-N 0 3 410.514 3.120 40 10 HGCBHN COc1ccccc1N1C(=O)C2ON(c3ccccc3)[C@@H](c3ccccc3O)[C@@H]2C1=O ZINC000100884946 558800438 /nfs/dbraw/zinc/80/04/38/558800438.db2.gz ZGNWMGQGNCLURU-FKBYEOEOSA-N 0 3 416.433 3.452 40 10 HGCBHN O=C1C2ON(c3ccccc3)[C@H](c3ccc(O)c(O)c3)[C@@H]2C(=O)N1c1ccccc1F ZINC000102760903 559152616 /nfs/dbraw/zinc/15/26/16/559152616.db2.gz OOLATHWMEFKARF-HBMCJLEFSA-N 0 3 420.396 3.288 40 10 HGCBHN O=C1C2ON(c3ccccc3)[C@@H](c3ccc(O)c(O)c3)[C@@H]2C(=O)N1c1ccc(F)cc1 ZINC000102761540 559152592 /nfs/dbraw/zinc/15/25/92/559152592.db2.gz ZYLNGPQLLWQJDG-ACRUOGEOSA-N 0 3 420.396 3.288 40 10 HGCBHN Cc1ccc([O-])c(C[NH+]2CCC(O)(Cn3nc(-c4cccs4)ccc3=O)CC2)c1 ZINC000019133305 558845811 /nfs/dbraw/zinc/84/58/11/558845811.db2.gz QLBSTJMBWBSOIZ-UHFFFAOYSA-N 0 3 411.527 3.013 40 10 HGCBHN O=C(NCc1ccc(N2CCOCC2)cc1)[C@@H]1CCCN(Cc2ccc(F)cc2)C1 ZINC000044910839 526683381 /nfs/dbraw/zinc/68/33/81/526683381.db2.gz OPEFAKGGHXGRFR-OAQYLSRUSA-N 0 3 411.521 3.191 40 10 HGCBHN COc1ccc(CN[C@@H]2CCC(=O)N[C@H]2c2cc(F)cc(F)c2)cc1CN(C)C ZINC000012182527 558343384 /nfs/dbraw/zinc/34/33/84/558343384.db2.gz QMOJZSQTXLHMDR-KNQAVFIVSA-N 0 3 403.473 3.145 40 10 HGCBHN COc1ccccc1N1C(=O)C2ON(c3ccccc3)[C@@H](c3ccccc3O)[C@H]2C1=O ZINC000013597377 558846573 /nfs/dbraw/zinc/84/65/73/558846573.db2.gz ZGNWMGQGNCLURU-FSSWDIPSSA-N 0 3 416.433 3.452 40 10 HGCBHN COc1ccc(N2CCN(C(=O)[C@H]3CCCN(Cc4ccc(F)cc4)C3)CC2)cc1 ZINC000038851155 558818905 /nfs/dbraw/zinc/81/89/05/558818905.db2.gz NPCVFYOCXCTPCK-FQEVSTJZSA-N 0 3 411.521 3.395 40 10 HGCBHN COc1ccc(N2CCN(C(=O)[C@@H]3CCCN(Cc4ccc(F)cc4)C3)CC2)cc1 ZINC000038851153 558818791 /nfs/dbraw/zinc/81/87/91/558818791.db2.gz NPCVFYOCXCTPCK-HXUWFJFHSA-N 0 3 411.521 3.395 40 10 HGCBHN CN1CCCc2cc(CN3CCC[C@@H]3c3ccc(C(=O)N4CCOCC4)cn3)ccc21 ZINC000019708256 558970377 /nfs/dbraw/zinc/97/03/77/558970377.db2.gz QWPHDLOJVSVQCU-XMMPIXPASA-N 0 3 420.557 3.274 40 10 HGCBHN Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCN(C)C)c(C)n1-c1ccccn1 ZINC000223258111 568542884 /nfs/dbraw/zinc/54/28/84/568542884.db2.gz UHHWOYQVYXLZTE-VXKWHMMOSA-N 0 3 420.586 3.418 40 10 HGCBHN COc1cc(CC[NH2+]Cc2ccccc2[O-])c(OC)cc1I ZINC000090527422 569289221 /nfs/dbraw/zinc/28/92/21/569289221.db2.gz FEUZHYRXGQTBRO-UHFFFAOYSA-N 0 3 413.255 3.346 40 10 in-vitro HGCBHN CCc1ccc(/C=C2\SC(=S)N(CCCC(=O)OCCN(C)C)C2=O)cc1 ZINC000005555032 557661764 /nfs/dbraw/zinc/66/17/64/557661764.db2.gz NZLUJWVARUMZMG-VKAVYKQESA-N 0 3 406.573 3.335 40 10 HGCBHN COc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccccc4O)[C@H]3C2=O)cc1 ZINC000100870201 558800124 /nfs/dbraw/zinc/80/01/24/558800124.db2.gz YSVKRYZWYMEBMB-VSKRKVRLSA-N 0 3 416.433 3.452 40 10 HGCBHN O=C([C@H]1CCCN(Cc2ccc(N3CCOCC3)c(F)c2)C1)N1CCCCCC1 ZINC000019658347 558950153 /nfs/dbraw/zinc/95/01/53/558950153.db2.gz SWSOEIFJHQXBCL-FQEVSTJZSA-N 0 3 403.542 3.277 40 10 HGCBHN COc1ccc(-c2noc([C@@H]3C[C@H](NCc4ccc(N(C)C)cc4)CN3C)n2)cc1 ZINC000035424524 291239752 /nfs/dbraw/zinc/23/97/52/291239752.db2.gz HIFVDLUPBNVNMQ-RXVVDRJESA-N 0 3 407.518 3.346 40 10 biogenic,in-vitro HGCBHN COc1cc(N2CCOCC2)ccc1CN1CCC(O)(c2ccc(F)cc2)CC1 ZINC000012363601 132359007 /nfs/dbraw/zinc/35/90/07/132359007.db2.gz OEUWAPQHJDAFHQ-UHFFFAOYSA-N 0 3 400.494 3.155 40 10 HGCBHN COc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccccc4O)[C@@H]3C2=O)cc1 ZINC000004906924 568422946 /nfs/dbraw/zinc/42/29/46/568422946.db2.gz YSVKRYZWYMEBMB-BDTNDASRSA-N 0 3 416.433 3.452 40 10 HGCBHN CN(C)CCCOc1ccc(OCCCN(C)C)c2c1C(=O)c1ccccc1C2=O ZINC000004783344 557597537 /nfs/dbraw/zinc/59/75/37/557597537.db2.gz GGYJBLLDZHXFMM-UHFFFAOYSA-N 0 3 410.514 3.123 40 10 HGCBHN CN(C)CCOC(=O)CCCN1C(=O)/C(=C\c2ccc(Cl)cc2)SC1=S ZINC000005181809 568997676 /nfs/dbraw/zinc/99/76/76/568997676.db2.gz GRSWKHIKUGNPSY-NTCAYCPXSA-N 0 3 412.964 3.426 40 10 HGCBHN O=C(NCc1ccc(N2CCOCC2)cc1)[C@H]1CCCN(Cc2ccc(F)cc2)C1 ZINC000044910842 526683862 /nfs/dbraw/zinc/68/38/62/526683862.db2.gz OPEFAKGGHXGRFR-NRFANRHFSA-N 0 3 411.521 3.191 40 10 HGCBHN Cc1cc(N2CCOCC2)ccc1CN1CCC(O)(Cn2ccnc2C(C)C)CC1 ZINC000019570632 558929389 /nfs/dbraw/zinc/92/93/89/558929389.db2.gz PUGYYLLIUQNPPS-UHFFFAOYSA-N 0 3 412.578 3.179 40 10 HGCBHN CN1CCN(c2ccc(CNC(=O)[C@H]3CCCN(Cc4ccc(F)cc4)C3)cc2)CC1 ZINC000222602641 568520112 /nfs/dbraw/zinc/52/01/12/568520112.db2.gz FZNGAKOYPSCHND-QFIPXVFZSA-N 0 3 424.564 3.106 40 10 HGCBHN CN(C)CCOC(=O)CCCN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S ZINC000005376107 557649108 /nfs/dbraw/zinc/64/91/08/557649108.db2.gz BYOIHTUOKVCFNG-ZNXZVAGTSA-N 0 3 404.557 3.329 40 10 HGCBHN Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCN(C)C)c(C)n1-c1ccccn1 ZINC000223258010 568542933 /nfs/dbraw/zinc/54/29/33/568542933.db2.gz UHHWOYQVYXLZTE-YADHBBJMSA-N 0 3 420.586 3.418 40 10 HGCBHN CC1(C)CN(C(=O)c2ccc(Cl)cc2)C[C@@H]2CN(Cc3ccccc3O)CCN21 ZINC000253399033 291233172 /nfs/dbraw/zinc/23/31/72/291233172.db2.gz IAEPEHYYYFJISK-FQEVSTJZSA-N 0 3 413.949 3.466 40 10 biogenic,in-vitro HGCBHN COc1ccc([O-])c(C[NH+]2CCC(c3nc(C)c(C)c(N4CCOCC4)n3)CC2)c1 ZINC000072337251 558937679 /nfs/dbraw/zinc/93/76/79/558937679.db2.gz ISUJZZXWKPAEJP-UHFFFAOYSA-N 0 3 412.534 3.024 40 10 HGCBHN COc1ccc(O)c(CN2CCC(c3nc(C)c(C)c(N4CCOCC4)n3)CC2)c1 ZINC000072337251 558937680 /nfs/dbraw/zinc/93/76/80/558937680.db2.gz ISUJZZXWKPAEJP-UHFFFAOYSA-N 0 3 412.534 3.024 40 10 HGCBHN CN(C)C[C@@H]1C[N@H+](Cc2cc(Cl)ccc2[O-])C[C@H]1c1ccnc(N2CCCC2)n1 ZINC000019583323 558937772 /nfs/dbraw/zinc/93/77/72/558937772.db2.gz CZRXZUUQDFRSER-IEBWSBKVSA-N 0 3 415.969 3.213 40 10 HGCBHN CN(C)C[C@@H]1C[N@@H+](Cc2cc(Cl)ccc2[O-])C[C@H]1c1ccnc(N2CCCC2)n1 ZINC000019583323 558937774 /nfs/dbraw/zinc/93/77/74/558937774.db2.gz CZRXZUUQDFRSER-IEBWSBKVSA-N 0 3 415.969 3.213 40 10 HGCBHN C[NH+](C)C[C@@H]1CN(Cc2cc(Cl)ccc2[O-])C[C@H]1c1ccnc(N2CCCC2)n1 ZINC000019583323 558937778 /nfs/dbraw/zinc/93/77/78/558937778.db2.gz CZRXZUUQDFRSER-IEBWSBKVSA-N 0 3 415.969 3.213 40 10 HGCBHN CN(C)c1ccc(CN2CCC3(CN(S(=O)(=O)Cc4ccccc4)C3)CC2)cc1 ZINC000096203025 559101252 /nfs/dbraw/zinc/10/12/52/559101252.db2.gz DMGRJFKSGQIHMK-UHFFFAOYSA-N 0 3 413.587 3.180 40 10 HGCBHN O=C1C2ON(c3ccccc3)[C@H](c3ccc(O)c(O)c3)[C@H]2C(=O)N1c1ccccc1F ZINC000102760908 559152581 /nfs/dbraw/zinc/15/25/81/559152581.db2.gz OOLATHWMEFKARF-NJYVYQBISA-N 0 3 420.396 3.288 40 10 HGCBHN COc1ccc(CNC2(Cc3cc(CN(C)Cc4ccccc4)on3)COC2)c(O)c1 ZINC000072321936 560076384 /nfs/dbraw/zinc/07/63/84/560076384.db2.gz GLEOSSDJHBPYAB-UHFFFAOYSA-N 0 3 423.513 3.122 40 10 biogenic,in-vitro HGCBHN C[C@H](CN(C)C)Oc1ccc(O[C@@H](C)CN(C)C)c2c1C(=O)c1ccccc1C2=O ZINC000004783348 557597574 /nfs/dbraw/zinc/59/75/74/557597574.db2.gz BHJBHNPPUHUGQH-IYBDPMFKSA-N 0 3 410.514 3.120 40 10 HGCBHN COc1ccc(C[NH+]2CCC(c3nc(C)c(C)c(N4CCOCC4)n3)CC2)c([O-])c1 ZINC000072337250 558937645 /nfs/dbraw/zinc/93/76/45/558937645.db2.gz VHNYBQZXEJUMFQ-UHFFFAOYSA-N 0 3 412.534 3.024 40 10 HGCBHN CN(C)CCOC(=O)CCCN1C(=O)/C(=C\c2ccccc2Cl)SC1=S ZINC000006087981 557686723 /nfs/dbraw/zinc/68/67/23/557686723.db2.gz JWELNXGAOXAPMY-NTCAYCPXSA-N 0 3 412.964 3.426 40 10 HGCBHN COc1cccc(C[NH+]2CCC(c3nc(C)c(C)c(N4CCOCC4)n3)CC2)c1[O-] ZINC000072337252 558937671 /nfs/dbraw/zinc/93/76/71/558937671.db2.gz AOOFWOVJLKLGIF-UHFFFAOYSA-N 0 3 412.534 3.024 40 10 HGCBHN COc1cccc(CN2CCC(c3nc(C)c(C)c(N4CCOCC4)n3)CC2)c1O ZINC000072337252 558937674 /nfs/dbraw/zinc/93/76/74/558937674.db2.gz AOOFWOVJLKLGIF-UHFFFAOYSA-N 0 3 412.534 3.024 40 10 HGCBHN COc1ccc(CN[C@@H]2COC[C@H]2Cc2cc(C)no2)cc1Cn1nc(C)cc1C ZINC000012366578 558388463 /nfs/dbraw/zinc/38/84/63/558388463.db2.gz GUWWAYVAOKWWNI-IFMALSPDSA-N 0 3 410.518 3.201 40 10 HGCBHN COc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccccc4O)[C@H]3C2=O)cc1 ZINC000100870199 558800088 /nfs/dbraw/zinc/80/00/88/558800088.db2.gz YSVKRYZWYMEBMB-FSSWDIPSSA-N 0 3 416.433 3.452 40 10 HGCBHN CN(Cc1nc(C2(O)CCN(Cc3ccccc3O)CC2)cs1)Cc1cccnc1 ZINC000225476032 291235709 /nfs/dbraw/zinc/23/57/09/291235709.db2.gz CQRJNTGKDLRYEC-UHFFFAOYSA-N 0 3 424.570 3.359 40 10 biogenic,in-vitro HGCBHN COc1ccc(CN[C@@H]2CCC(=O)N[C@H]2c2cccc(F)c2)cc1Cn1ccnc1 ZINC000019559503 558920687 /nfs/dbraw/zinc/92/06/87/558920687.db2.gz KSRPXTSLEKWMTF-OFNKIYASSA-N 0 3 408.477 3.189 40 10 HGCBHN O=C1C2ON(c3ccccc3)[C@@H](c3ccc(O)c(O)c3)[C@H]2C(=O)N1c1ccc(F)cc1 ZINC000102761546 559152634 /nfs/dbraw/zinc/15/26/34/559152634.db2.gz ZYLNGPQLLWQJDG-HKBOAZHASA-N 0 3 420.396 3.288 40 10 HGCBHN COc1ccc(N2CCN(C(=O)C3CCN(Cc4ccc(F)cc4)CC3)CC2)cc1 ZINC000039762679 558685533 /nfs/dbraw/zinc/68/55/33/558685533.db2.gz IIDZDHUAXHEDTA-UHFFFAOYSA-N 0 3 411.521 3.395 40 10 HGCBHN CCCN1CCc2cc(CN3CCC(Cc4nn(C)cc4C(=O)N(C)C)CC3)ccc21 ZINC000019756719 558274507 /nfs/dbraw/zinc/27/45/07/558274507.db2.gz MMPIWSJWYFCIIL-UHFFFAOYSA-N 0 3 423.605 3.349 40 10 HGCBHN Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCN(C)C)c(C)n1-c1ccccn1 ZINC000223257959 568542928 /nfs/dbraw/zinc/54/29/28/568542928.db2.gz UHHWOYQVYXLZTE-FGZHOGPDSA-N 0 3 420.586 3.418 40 10 HGCBHN CCN1CCc2cc(CN3CCC[C@H](c4nc(C)c5c(n4)N(C)C(=O)CC5)C3)ccc21 ZINC000072371131 558957709 /nfs/dbraw/zinc/95/77/09/558957709.db2.gz LSKXMRUCDYVQRV-FQEVSTJZSA-N 0 3 419.573 3.456 40 10 HGCBHN OC1(c2ccccn2)[C@@H]2CCC[C@H]1CN(Cc1ccc(N3CCOCC3)c(F)c1)C2 ZINC000012089079 132353837 /nfs/dbraw/zinc/35/38/37/132353837.db2.gz DWZXXFOJRISKDC-VXMMSVGHSA-N 0 3 411.521 3.177 40 10 HGCBHN COc1ccccc1N1C(=O)[C@H]2C(=C1[O-])ON(c1ccccc1)[C@@H]2c1ccccc1O ZINC000004936221 568424926 /nfs/dbraw/zinc/42/49/26/568424926.db2.gz ZGNWMGQGNCLURU-VSKRKVRLSA-N 0 3 416.433 3.452 40 10 HGCBHN COc1ccccc1N1C(=O)C2ON(c3ccccc3)[C@H](c3ccccc3O)[C@H]2C1=O ZINC000004936221 568424928 /nfs/dbraw/zinc/42/49/28/568424928.db2.gz ZGNWMGQGNCLURU-VSKRKVRLSA-N 0 3 416.433 3.452 40 10 HGCBHN Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCN(C)C)c(C)n1-c1ccccn1 ZINC000223258061 568542794 /nfs/dbraw/zinc/54/27/94/568542794.db2.gz UHHWOYQVYXLZTE-FCHUYYIVSA-N 0 3 420.586 3.418 40 10 HGCBHN CCN1CCc2cc(CN3CCC[C@@H](c4nc(C)c5c(n4)N(C)C(=O)CC5)C3)ccc21 ZINC000019741496 569348676 /nfs/dbraw/zinc/34/86/76/569348676.db2.gz LSKXMRUCDYVQRV-HXUWFJFHSA-N 0 3 419.573 3.456 40 10 HGCBHN CN1CCN(c2ccc(CNC(=O)[C@@H]3CCCN(Cc4ccc(F)cc4)C3)cc2)CC1 ZINC000222602587 568520138 /nfs/dbraw/zinc/52/01/38/568520138.db2.gz FZNGAKOYPSCHND-JOCHJYFZSA-N 0 3 424.564 3.106 40 10 HGCBHN