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)Cc4nonc4C)CC3)CC2)cc1 ZINC000072338557 524405809 /nfs/dbraw/zinc/40/58/09/524405809.db2.gz BPKNKBSWLFYJTG-UHFFFAOYSA-N 1 0 427.549 2.380 40 10 IECBRO C[C@@]1(CO)CN(C(=O)c2ccc(Cl)cc2)C[C@@H]2C[N@H+](Cc3ccccc3O)CCN21 ZINC000514289938 556625407 /nfs/dbraw/zinc/62/54/07/556625407.db2.gz QLDHPONJORGGSV-REWPJTCUSA-N 1 0 429.948 2.439 40 10 biogenic,in-vitro IECBRO COc1ccc(N2CC[NH+](C[C@H](O)c3ccc4c(c3)C[C@@H](C)N4S(C)(=O)=O)CC2)cc1 ZINC000253594201 569208959 /nfs/dbraw/zinc/20/89/59/569208959.db2.gz RWTIOPWXXJGZNM-HXOBKFHXSA-N 1 0 445.585 2.261 40 10 IECBRO CCN(CC)c1ccc(C[N@@H+]2CCc3c(=O)[nH]c(N4C[C@@H](C)O[C@H](C)C4)nc3C2)c(O)c1 ZINC000072347176 556918225 /nfs/dbraw/zinc/91/82/25/556918225.db2.gz LWMCMKXYLRAPCU-IAGOWNOFSA-N 1 0 441.576 2.494 40 10 IECBRO CNc1nc([C@H]2CC[NH2+]C2)nc2c1CCN(C(=O)c1cc(N3CCCC3)ccc1OC)C2 ZINC000257319445 568719662 /nfs/dbraw/zinc/71/96/62/568719662.db2.gz VSOUGCAUHZLHRD-INIZCTEOSA-N 1 0 436.560 2.403 40 10 IECBRO COc1ccc(N2CCC[N@H+](CC3CCN(C(=O)[C@H](C)Cn4cncn4)CC3)CC2)cc1 ZINC000072338573 524406812 /nfs/dbraw/zinc/40/68/12/524406812.db2.gz OPHWKCNWTPOXST-HXUWFJFHSA-N 1 0 440.592 2.374 40 10 IECBRO COc1ccc(N2CC[NH+](C[C@@H](O)c3ccc4c(c3)C[C@H](C)N4S(C)(=O)=O)CC2)cc1 ZINC000019497867 556770284 /nfs/dbraw/zinc/77/02/84/556770284.db2.gz RWTIOPWXXJGZNM-GAJHUEQPSA-N 1 0 445.585 2.261 40 10 IECBRO COc1ccc(N2CC[NH+](C[C@H](O)c3ccc4c(c3)CCCN4S(C)(=O)=O)CC2)cc1 ZINC000019556558 556799265 /nfs/dbraw/zinc/79/92/65/556799265.db2.gz CNQDUSVWHSVURA-QHCPKHFHSA-N 1 0 445.585 2.263 40 10 IECBRO CCc1ccc(N(CC(=O)NCc2ccc(N3CC[NH+](C)CC3)cc2)S(C)(=O)=O)cc1 ZINC000216937635 557163899 /nfs/dbraw/zinc/16/38/99/557163899.db2.gz KTRRGMFFDGFNJH-UHFFFAOYSA-N 1 0 444.601 2.083 40 10 IECBRO C[C@@H](C(=O)NCc1ccc(N2CC[NH+](C)CC2)cc1)N(c1cccc(F)c1)S(C)(=O)=O ZINC000220492578 557297652 /nfs/dbraw/zinc/29/76/52/557297652.db2.gz BGCKWOFHCHXERG-KRWDZBQOSA-N 1 0 448.564 2.048 40 10 IECBRO C[NH+]1CCN(c2ccc(CNC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)cc2)CC1 ZINC000225571863 557744612 /nfs/dbraw/zinc/74/46/12/557744612.db2.gz ZNMVICFXYBCWQV-UHFFFAOYSA-N 1 0 442.585 2.153 40 10 IECBRO CN(c1cccc(NC(=S)NCc2ccc(N3CC[NH+](C)CC3)cc2)c1)S(C)(=O)=O ZINC000225776530 557776255 /nfs/dbraw/zinc/77/62/55/557776255.db2.gz TYCHKOPVDZEXRE-UHFFFAOYSA-N 1 0 447.630 2.321 40 10 IECBRO CCN(CC)c1ccc(C[N@@H+]2CCc3c(=O)[nH]c(N4C[C@@H](C)O[C@@H](C)C4)nc3C2)c(O)c1 ZINC000012117763 520894558 /nfs/dbraw/zinc/89/45/58/520894558.db2.gz LWMCMKXYLRAPCU-CALCHBBNSA-N 1 0 441.576 2.494 40 10 IECBRO COc1ccc(N2CCC[N@H+](CC3CCN(C(=O)[C@H](C)N4CCCC4=O)CC3)CC2)cc1 ZINC000072338560 524405675 /nfs/dbraw/zinc/40/56/75/524405675.db2.gz YQBBWXJXEMLCDY-FQEVSTJZSA-N 1 0 442.604 2.457 40 10 IECBRO CCc1ccccc1N(CC(=O)NCc1ccc(N2CC[NH+](C)CC2)cc1)S(C)(=O)=O ZINC000216934919 557163160 /nfs/dbraw/zinc/16/31/60/557163160.db2.gz OYDVXVGMPSZSNZ-UHFFFAOYSA-N 1 0 444.601 2.083 40 10 IECBRO CC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](CC=N[N+](=O)c1ccccc1)OC(C)=O ZINC000104077488 557319843 /nfs/dbraw/zinc/31/98/43/557319843.db2.gz WADIVQPFIKQONQ-QQRANWCYSA-N 1 0 436.417 2.153 40 10 IECBRO COc1ccc(N2CC[NH+](C[C@H](O)c3ccc4c(c3)C[C@H](C)N4S(C)(=O)=O)CC2)cc1 ZINC000019497868 569226796 /nfs/dbraw/zinc/22/67/96/569226796.db2.gz RWTIOPWXXJGZNM-SBUREZEXSA-N 1 0 445.585 2.261 40 10 IECBRO Cc1cccc(C)c1N(CC(=O)NCc1ccc(N2CC[NH+](C)CC2)cc1)S(C)(=O)=O ZINC000216936434 557163504 /nfs/dbraw/zinc/16/35/04/557163504.db2.gz FSPNMOPHQHRIOO-UHFFFAOYSA-N 1 0 444.601 2.138 40 10 IECBRO CN(CCCC(=O)NCc1ccc(N2CC[NH+](C)CC2)cc1)S(=O)(=O)c1ccccc1 ZINC000219730303 557265921 /nfs/dbraw/zinc/26/59/21/557265921.db2.gz NTHOXXWNUAKMOC-UHFFFAOYSA-N 1 0 444.601 2.156 40 10 IECBRO CC[NH+]1CCN([C@@H](c2nnnn2Cc2ccc3c(c2)OCO3)c2ccc(N(C)C)cc2)CC1 ZINC000022929688 557273935 /nfs/dbraw/zinc/27/39/35/557273935.db2.gz HQZXRZQTMKCQOT-HSZRJFAPSA-N 1 0 449.559 2.243 40 10 IECBRO CNc1nc([C@@H]2CC[NH2+]C2)nc2c1CCN(C(=O)c1cc(N3CCCC3)ccc1OC)C2 ZINC000257319446 568719705 /nfs/dbraw/zinc/71/97/05/568719705.db2.gz VSOUGCAUHZLHRD-MRXNPFEDSA-N 1 0 436.560 2.403 40 10 IECBRO CC[NH+]1CCN([C@H](c2nnnn2Cc2ccc3c(c2)OCO3)c2ccc(N(C)C)cc2)CC1 ZINC000022929685 521695967 /nfs/dbraw/zinc/69/59/67/521695967.db2.gz HQZXRZQTMKCQOT-QHCPKHFHSA-N 1 0 449.559 2.243 40 10 IECBRO COc1ccc(N2CCC[N@H+](CC3CCN(C(=O)[C@@H](C)Cn4cncn4)CC3)CC2)cc1 ZINC000072338569 524405426 /nfs/dbraw/zinc/40/54/26/524405426.db2.gz OPHWKCNWTPOXST-FQEVSTJZSA-N 1 0 440.592 2.374 40 10 IECBRO CC(NCCN1CC[NH2+]CC1)=C1C(=O)N(c2nc3ccccc3s2)N=C1C(F)(F)F ZINC000100095587 557240506 /nfs/dbraw/zinc/24/05/06/557240506.db2.gz PZFTZJFWUXQIBE-NTCAYCPXSA-N 1 0 438.479 2.330 40 10 IECBRO Cc1cccc(N([C@H](C)C(=O)NCc2ccc(N3CC[NH+](C)CC3)cc2)S(C)(=O)=O)c1 ZINC000220154494 557283190 /nfs/dbraw/zinc/28/31/90/557283190.db2.gz KPMBPBHLTBYHJI-LJQANCHMSA-N 1 0 444.601 2.218 40 10 IECBRO CC(=O)N1CCCc2cc(S(=O)(=O)NCc3ccc(N4CC[NH+](C)CC4)cc3)ccc21 ZINC000223868340 557523069 /nfs/dbraw/zinc/52/30/69/557523069.db2.gz XVBIADUXTCSTCX-UHFFFAOYSA-N 1 0 442.585 2.216 40 10 IECBRO C[C@H]1O[C@@H](O[C@@H]2CCCc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@@H]([NH3+])[C@@H]1O ZINC000005215379 556037483 /nfs/dbraw/zinc/03/74/83/556037483.db2.gz JVCZXJYDGGNFSK-AYQNDCLTSA-N 1 0 439.464 2.090 40 10 IECBRO COc1ccc(N2CC[NH+](C[C@@H](O)c3ccc4c(c3)CCCN4S(C)(=O)=O)CC2)cc1 ZINC000019556555 556799286 /nfs/dbraw/zinc/79/92/86/556799286.db2.gz CNQDUSVWHSVURA-HSZRJFAPSA-N 1 0 445.585 2.263 40 10 IECBRO Cc1ccc(N([C@H](C)C(=O)NCc2ccc(N3CC[NH+](C)CC3)cc2)S(C)(=O)=O)cc1 ZINC000216939446 557164273 /nfs/dbraw/zinc/16/42/73/557164273.db2.gz FRDJYFAEKWXTBB-LJQANCHMSA-N 1 0 444.601 2.218 40 10 IECBRO CC[C@@H](C(=O)NCc1ccc(N2CC[NH+](C)CC2)cc1)N(c1ccccc1)S(C)(=O)=O ZINC000217015758 557166789 /nfs/dbraw/zinc/16/67/89/557166789.db2.gz CBDNUQJARQXXKF-QFIPXVFZSA-N 1 0 444.601 2.299 40 10 IECBRO C[C@@H](C(=O)NCc1ccc(N2CC[NH+](C)CC2)cc1)N(c1ccccc1F)S(C)(=O)=O ZINC000220324622 557291595 /nfs/dbraw/zinc/29/15/95/557291595.db2.gz LYANQMPJMXVZEL-KRWDZBQOSA-N 1 0 448.564 2.048 40 10 IECBRO C[C@H](C(=O)NCc1ccc(N2CC[NH+](C)CC2)cc1)N(c1ccccc1F)S(C)(=O)=O ZINC000220324690 557291665 /nfs/dbraw/zinc/29/16/65/557291665.db2.gz LYANQMPJMXVZEL-QGZVFWFLSA-N 1 0 448.564 2.048 40 10 IECBRO CC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](CC=N[N+](=O)c1ccccc1)OC(C)=O ZINC000104077493 557319866 /nfs/dbraw/zinc/31/98/66/557319866.db2.gz WADIVQPFIKQONQ-OBJONGJVSA-N 1 0 436.417 2.153 40 10 IECBRO COC(=O)c1ccc(Cl)c(S(=O)(=O)NCc2ccc(N3CC[NH+](C)CC3)cc2)c1 ZINC000223866497 557522531 /nfs/dbraw/zinc/52/25/31/557522531.db2.gz XHHNUWUNTLVIJG-UHFFFAOYSA-N 1 0 437.949 2.357 40 10 IECBRO CCOC(=O)N1CCC2(CC1)NC(=O)N(C1CC[NH+](Cc3cc(C)ccc3O)CC1)C2=O ZINC000019699535 556858896 /nfs/dbraw/zinc/85/88/96/556858896.db2.gz NDTLYIHOMSAZQI-UHFFFAOYSA-N 1 0 444.532 2.208 40 10 IECBRO C[NH+]1CCN(c2ccc(CNC(=O)c3ccc(NS(C)(=O)=O)c(Cl)c3)cc2)CC1 ZINC000217022752 557167221 /nfs/dbraw/zinc/16/72/21/557167221.db2.gz RQOLQGNZPUXDFQ-UHFFFAOYSA-N 1 0 436.965 2.393 40 10 IECBRO CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](CC=N[N+](=O)c1ccccc1)OC(C)=O ZINC000104077478 557319796 /nfs/dbraw/zinc/31/97/96/557319796.db2.gz WADIVQPFIKQONQ-ZXUYAZMASA-N 1 0 436.417 2.153 40 10 IECBRO CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](CC=N[N+](=O)c1ccccc1)OC(C)=O ZINC000104077482 557319856 /nfs/dbraw/zinc/31/98/56/557319856.db2.gz WADIVQPFIKQONQ-OLNUKGADSA-N 1 0 436.417 2.153 40 10 IECBRO COc1ccc(N2CCC[N@H+](CC3CCN(C(=O)CN4CCCC4=O)CC3)CC2)cc1 ZINC000072338559 524406146 /nfs/dbraw/zinc/40/61/46/524406146.db2.gz NQAFHJXLWBEODS-UHFFFAOYSA-N 1 0 428.577 2.068 40 10 IECBRO C[C@@H]1O[C@@H](O[C@@H]2CCCc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@@H]([NH3+])[C@@H]1O ZINC000005215380 556037544 /nfs/dbraw/zinc/03/75/44/556037544.db2.gz JVCZXJYDGGNFSK-DFHCSUQFSA-N 1 0 439.464 2.090 40 10 IECBRO CN(C)c1ccc(C[NH2+][C@H]2C[C@H]3C(=O)NC[C@@H](CCC(=O)Nc4ccccc4)N3C2)cc1 ZINC000022936859 556450185 /nfs/dbraw/zinc/45/01/85/556450185.db2.gz QLIGAKHUJUPZCB-WWNPGLIZSA-N 1 0 435.572 2.202 40 10 biogenic,in-vitro IECBRO Cc1ccc(N([C@@H](C)C(=O)NCc2ccc(N3CC[NH+](C)CC3)cc2)S(C)(=O)=O)cc1 ZINC000216939426 557164213 /nfs/dbraw/zinc/16/42/13/557164213.db2.gz FRDJYFAEKWXTBB-IBGZPJMESA-N 1 0 444.601 2.218 40 10 IECBRO C[NH+]1CCN(c2ccc(CNC(=O)c3ccc(NS(C)(=O)=O)cc3Cl)cc2)CC1 ZINC000217022230 557167142 /nfs/dbraw/zinc/16/71/42/557167142.db2.gz WMQJAXNALLIOEP-UHFFFAOYSA-N 1 0 436.965 2.393 40 10 IECBRO COC(=O)c1cc(S(=O)(=O)NCc2ccc(N3CC[NH+](C)CC3)cc2)ccc1Cl ZINC000223862695 557522103 /nfs/dbraw/zinc/52/21/03/557522103.db2.gz HQARLVUESBPSIP-UHFFFAOYSA-N 1 0 437.949 2.357 40 10 IECBRO Cc1ccc(O)c(C[N@H+]2C[C@H](C(=O)NC(C)C)[C@@H](c3ccnc(N4CCOCC4)n3)C2)c1 ZINC000019133587 556705077 /nfs/dbraw/zinc/70/50/77/556705077.db2.gz JCJHGIHACMYQJC-PMACEKPBSA-N 1 0 439.560 2.067 40 10 IECBRO COc1ccc(N2CC[NH+](C[C@@H](O)c3ccc4c(c3)C[C@@H](C)N4S(C)(=O)=O)CC2)cc1 ZINC000060003635 556805765 /nfs/dbraw/zinc/80/57/65/556805765.db2.gz RWTIOPWXXJGZNM-UZUQRXQVSA-N 1 0 445.585 2.261 40 10 IECBRO COc1ccc(N2CCC[N@H+](CC3CCN(C(=O)[C@@H](C)N4CCCC4=O)CC3)CC2)cc1 ZINC000072338561 524406558 /nfs/dbraw/zinc/40/65/58/524406558.db2.gz YQBBWXJXEMLCDY-HXUWFJFHSA-N 1 0 442.604 2.457 40 10 IECBRO C[C@@H]1O[C@@H](O[C@@H]2CCCc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@@H]([NH3+])[C@H]1O ZINC000005215378 556037493 /nfs/dbraw/zinc/03/74/93/556037493.db2.gz JVCZXJYDGGNFSK-KXBZBNQCSA-N 1 0 439.464 2.090 40 10 IECBRO Cc1ccc(C)c(N(CC(=O)NCc2ccc(N3CC[NH+](C)CC3)cc2)S(C)(=O)=O)c1 ZINC000216934576 557163153 /nfs/dbraw/zinc/16/31/53/557163153.db2.gz KUMCMOIZVBZQFN-UHFFFAOYSA-N 1 0 444.601 2.138 40 10 IECBRO C[C@H](C(=O)NCc1ccc(N2CC[NH+](C)CC2)cc1)N(c1ccc(F)cc1)S(C)(=O)=O ZINC000216942482 557164711 /nfs/dbraw/zinc/16/47/11/557164711.db2.gz CCHHYKJGWKIRBK-QGZVFWFLSA-N 1 0 448.564 2.048 40 10 IECBRO O=C1C(=CNCCN2CC[NH2+]CC2)C(c2ccccc2)=NN1c1nc2ccccc2s1 ZINC000100431842 557261033 /nfs/dbraw/zinc/26/10/33/557261033.db2.gz OSGKIUAMHPDLLX-FBMGVBCBSA-N 1 0 432.553 2.426 40 10 IECBRO CCn1c2ccc(S(=O)(=O)NCc3ccc(N4CC[NH+](C)CC4)cc3)cc2sc1=O ZINC000225698872 557766068 /nfs/dbraw/zinc/76/60/68/557766068.db2.gz QRVLEYSJEKGZNX-UHFFFAOYSA-N 1 0 446.598 2.313 40 10 IECBRO C[C@H](C(=O)NCc1ccc(N2CC[NH+](C)CC2)cc1)N(c1cccc(F)c1)S(C)(=O)=O ZINC000220492647 557297677 /nfs/dbraw/zinc/29/76/77/557297677.db2.gz BGCKWOFHCHXERG-QGZVFWFLSA-N 1 0 448.564 2.048 40 10 IECBRO C[C@H]1O[C@@H](O[C@@H]2CCCc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@@H]([NH3+])[C@H]1O ZINC000005215377 556037508 /nfs/dbraw/zinc/03/75/08/556037508.db2.gz JVCZXJYDGGNFSK-PGHPUMOWSA-N 1 0 439.464 2.090 40 10 IECBRO CC[C@H](C(=O)NCc1ccc(N2CC[NH+](C)CC2)cc1)N(c1ccccc1)S(C)(=O)=O ZINC000217015796 557166939 /nfs/dbraw/zinc/16/69/39/557166939.db2.gz CBDNUQJARQXXKF-JOCHJYFZSA-N 1 0 444.601 2.299 40 10 IECBRO C[NH+]1CCN(c2ccc(CNC(=O)c3cc(NS(C)(=O)=O)ccc3Cl)cc2)CC1 ZINC000217021644 557167164 /nfs/dbraw/zinc/16/71/64/557167164.db2.gz MHHTUOQJFBHDHP-UHFFFAOYSA-N 1 0 436.965 2.393 40 10 IECBRO C[NH+]1CCN(c2ccc(CNC(=O)c3cccc(N4CCCCS4(=O)=O)c3)cc2)CC1 ZINC000222564723 557353336 /nfs/dbraw/zinc/35/33/36/557353336.db2.gz MVFDNOYQGZPLDU-UHFFFAOYSA-N 1 0 442.585 2.298 40 10 IECBRO Cc1cc(C)cc(N(CC(=O)NCc2ccc(N3CC[NH+](C)CC3)cc2)S(C)(=O)=O)c1 ZINC000216934701 557162998 /nfs/dbraw/zinc/16/29/98/557162998.db2.gz VHJVKUJLAMBEML-UHFFFAOYSA-N 1 0 444.601 2.138 40 10 IECBRO Cc1ccc(N(CC(=O)NCc2ccc(N3CC[NH+](C)CC3)cc2)S(C)(=O)=O)cc1C ZINC000216934797 557163196 /nfs/dbraw/zinc/16/31/96/557163196.db2.gz OXMJZDSKKPANHG-UHFFFAOYSA-N 1 0 444.601 2.138 40 10 IECBRO Cc1cccc(N(CC(=O)NCc2ccc(N3CC[NH+](C)CC3)cc2)S(C)(=O)=O)c1C ZINC000216936772 557163559 /nfs/dbraw/zinc/16/35/59/557163559.db2.gz PSFOZUFMKPHKGE-UHFFFAOYSA-N 1 0 444.601 2.138 40 10 IECBRO C[NH+]1CCN(c2ccc(CNC(=O)c3ccc(N4CCCCS4(=O)=O)cc3)cc2)CC1 ZINC000222593980 557358137 /nfs/dbraw/zinc/35/81/37/557358137.db2.gz AZSJRVVSVGEAJL-UHFFFAOYSA-N 1 0 442.585 2.298 40 10 IECBRO CCC(=O)N1CCc2cc(S(=O)(=O)NCc3ccc(N4CC[NH+](C)CC4)cc3)ccc21 ZINC000223502959 557480035 /nfs/dbraw/zinc/48/00/35/557480035.db2.gz PVLOABMNGHTGAX-UHFFFAOYSA-N 1 0 442.585 2.216 40 10 IECBRO Cc1ccc(N(CC(=O)NCc2ccc(N3CC[NH+](C)CC3)cc2)S(C)(=O)=O)c(C)c1 ZINC000216934464 557163105 /nfs/dbraw/zinc/16/31/05/557163105.db2.gz DLSBIGZFJGEHAS-UHFFFAOYSA-N 1 0 444.601 2.138 40 10 IECBRO C[C@@H](C(=O)NCc1ccc(N2CC[NH+](C)CC2)cc1)N(c1ccc(F)cc1)S(C)(=O)=O ZINC000216942465 557164630 /nfs/dbraw/zinc/16/46/30/557164630.db2.gz CCHHYKJGWKIRBK-KRWDZBQOSA-N 1 0 448.564 2.048 40 10 IECBRO C[NH+]1CCN(c2ccc(CNC(=O)CCCN(c3ccccc3)S(C)(=O)=O)cc2)CC1 ZINC000217035694 557167294 /nfs/dbraw/zinc/16/72/94/557167294.db2.gz WBNSADARIDXLPZ-UHFFFAOYSA-N 1 0 444.601 2.301 40 10 IECBRO Cc1cccc(N([C@@H](C)C(=O)NCc2ccc(N3CC[NH+](C)CC3)cc2)S(C)(=O)=O)c1 ZINC000220154437 557283131 /nfs/dbraw/zinc/28/31/31/557283131.db2.gz KPMBPBHLTBYHJI-IBGZPJMESA-N 1 0 444.601 2.218 40 10 IECBRO