smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[NH+](CC)CCc1c(C)[nH]c(/C=C2\C(=O)NN=C2C2CC2)c1C ZINC000028395648 202170326 /nfs/dbraw/zinc/17/03/26/202170326.db2.gz WDHJAHXBAARWKL-WJDWOHSUSA-N 1 0 328.460 2.795 1 10 EFCFRO CCC[NH2+]CCCOc1cc(O)c2c(c1)C(=O)c1ccccc1C2=O ZINC000072178915 203182620 /nfs/dbraw/zinc/18/26/20/203182620.db2.gz IHBSROOWAWLUMY-UHFFFAOYSA-N 1 0 339.391 2.936 1 10 EFCFRO COc1ccc2c(c1O)C[N+]1(C)CCc3cc(OC)c(O)cc3[C@@H]1C2 ZINC000001649940 560183316 /nfs/dbraw/zinc/18/33/16/560183316.db2.gz LKLWVKCEYSPQHL-BJQOMGFOSA-O 1 0 342.415 2.915 1 10 biogenic,in-vitro EFCFRO COc1cc2c(cc1OC)[C@H]1Cc3ccc(O)c(O)c3C[N+]1(C)CC2 ZINC000015052540 717111323 /nfs/dbraw/zinc/11/13/23/717111323.db2.gz BGWQPJBRBKPLEO-UJONTBEJSA-O 1 0 342.415 2.915 1 10 EFCFRO COc1cc2c(cc1O)[N@@+]1(C)CCc3cc(OC)c(O)cc3[C@H]1C2 ZINC000257400869 717177833 /nfs/dbraw/zinc/17/78/33/717177833.db2.gz CWKRVCVOEADAEH-FOIQADDNSA-O 1 0 328.388 2.906 1 10 endogenous,in-man EFCFRO COc1cc2c(cc1O)[N@+]1(C)CCc3cc(OC)c(O)cc3[C@H]1C2 ZINC000257400871 717178046 /nfs/dbraw/zinc/17/80/46/717178046.db2.gz CWKRVCVOEADAEH-QRWLVFNGSA-O 1 0 328.388 2.906 1 10 endogenous,in-man EFCFRO COc1cc2c(cc1O)[C@H](Cc1ccc(O)c(O)c1)[N+](C)(C)CC2 ZINC000073170016 216360239 /nfs/dbraw/zinc/36/02/39/216360239.db2.gz LRDONTYFFJMAIU-HNNXBMFYSA-O 1 0 330.404 2.728 1 10 EFCFRO CC(C)OCc1cc(C[NH+]2CCN(C)CC2)c(O)c2ncccc12 ZINC000020439874 212128983 /nfs/dbraw/zinc/12/89/83/212128983.db2.gz DJZCQWXUWVBXPE-UHFFFAOYSA-N 1 0 329.444 2.613 1 10 EFCFRO COc1cc2c(cc1O)[N@@+]1(C)CCc3cc(OC)c(O)cc3[C@@H]1C2 ZINC000257400870 717177875 /nfs/dbraw/zinc/17/78/75/717177875.db2.gz CWKRVCVOEADAEH-MGPUTAFESA-O 1 0 328.388 2.906 1 10 endogenous,in-man EFCFRO CC[C@@H]1C(=O)[n+]2c3ccc(OC)cc3sc2N(CC2CC2)C1=O ZINC000100979449 219112723 /nfs/dbraw/zinc/11/27/23/219112723.db2.gz PHGRQFXTRNKODV-LBPRGKRZSA-N 1 0 331.417 2.620 1 10 EFCFRO CCC1(CC)C[C@@H](C[NH+]2CCN(c3ccc(OC)cc3)CC2)OC1=O ZINC000103202962 219269494 /nfs/dbraw/zinc/26/94/94/219269494.db2.gz ZHZXQDPAOGEJRD-SFHVURJKSA-N 1 0 346.471 2.939 1 10 EFCFRO Oc1ccc2c(c1O)CC[C@H]([NH2+][C@H]1CCc3cc(O)c(O)cc3C1)C2 ZINC000026975154 212542848 /nfs/dbraw/zinc/54/28/48/212542848.db2.gz HUPOJGQXYGBNCR-GJZGRUSLSA-N 1 0 341.407 2.513 1 10 EFCFRO COc1ccc2c(c1O)C[N+]1(C)CCc3cc(OC)c(O)cc3[C@H]1C2 ZINC000001649938 717089336 /nfs/dbraw/zinc/08/93/36/717089336.db2.gz LKLWVKCEYSPQHL-UJONTBEJSA-O 1 0 342.415 2.915 1 10 EFCFRO COc1cc2c(cc1OC)[C@@H]1Cc3ccc(O)c(O)c3C[N+]1(C)CC2 ZINC000013484851 290981853 /nfs/dbraw/zinc/98/18/53/290981853.db2.gz BGWQPJBRBKPLEO-BJQOMGFOSA-O 1 0 342.415 2.915 1 10 biogenic,in-vitro EFCFRO C[C@@H](Cc1ccc(O)c(O)c1)[NH2+][C@@H]1CCc2c(O)c(O)ccc2C1 ZINC000027903728 212584742 /nfs/dbraw/zinc/58/47/42/212584742.db2.gz LVQVVOQPRQRXGA-SMDDNHRTSA-N 1 0 329.396 2.587 1 10 EFCFRO COc1cc2c(cc1O)[N@+]1(C)CCc3cc(OC)c(O)cc3[C@@H]1C2 ZINC000255204636 571855941 /nfs/dbraw/zinc/85/59/41/571855941.db2.gz CWKRVCVOEADAEH-YWZLYKJASA-O 1 0 328.388 2.906 1 10 endogenous,in-man EFCFRO COc1cc2c(cc1O)[C@@H]1Cc3cc4c(cc3[N+]1(C)CC2)OCO4 ZINC000001760911 717089796 /nfs/dbraw/zinc/08/97/96/717089796.db2.gz IKSFKQZQIJEJKE-OOJLDXBWSA-O 1 0 326.372 2.920 1 10 EFCFRO COc1cccc(-c2ccc(O)c(C[NH2+][C@H]3CN4CCC3CC4)c2)n1 ZINC000020541661 202049403 /nfs/dbraw/zinc/04/94/03/202049403.db2.gz WPZFRLQXQORDGY-SFHVURJKSA-N 1 0 339.439 2.647 1 10 EFCFRO CCC[NH+](CCC)[C@@H]1CCc2cccc(OCC([O-])=C[N+]#N)c2C1 ZINC000028088720 202165946 /nfs/dbraw/zinc/16/59/46/202165946.db2.gz LKSAKYMJCQZYNX-MRXNPFEDSA-N 1 0 329.444 2.914 1 10 EFCFRO C[C@H](Cc1ccc(O)c(O)c1)[NH2+][C@H]1CCc2c(O)c(O)ccc2C1 ZINC000027903748 202161253 /nfs/dbraw/zinc/16/12/53/202161253.db2.gz LVQVVOQPRQRXGA-RISCZKNCSA-N 1 0 329.396 2.587 1 10 EFCFRO C[C@]12CCC[C@H]3[C@H]([NH3+])Cc4c5cc(O)c(O)cc5n(c4[C@H]31)C(=O)C2 ZINC000027894466 202161477 /nfs/dbraw/zinc/16/14/77/202161477.db2.gz LPODMCYVZWDRJJ-UXOLTFTNSA-N 1 0 326.396 2.870 1 10 EFCFRO C[NH+](C)CCCn1c2c(c3ccccc3c1=O)C(=O)c1cccc(O)c1-2 ZINC000071315996 203090865 /nfs/dbraw/zinc/09/08/65/203090865.db2.gz FMPGCULIEWIVMH-UHFFFAOYSA-N 1 0 348.402 2.870 1 10 EFCFRO O=C1c2ccccc2-c2onc3ccc(NCCCN4CC[NH2+]C4)c1c32 ZINC000072136445 203168366 /nfs/dbraw/zinc/16/83/66/203168366.db2.gz FXAZMTYGRNMBDT-UHFFFAOYSA-N 1 0 348.406 2.704 1 10 EFCFRO COc1cc2c(cc1O)[C@@H](Cc1ccc(O)c(O)c1)[N+](C)(C)CC2 ZINC000073170018 203259022 /nfs/dbraw/zinc/25/90/22/203259022.db2.gz LRDONTYFFJMAIU-OAHLLOKOSA-O 1 0 330.404 2.728 1 10 EFCFRO CN(C)c1ccc2c3c(n(CCC[NH3+])c(=O)c2c1)-c1ccccc1C3=O ZINC000095556588 203761613 /nfs/dbraw/zinc/76/16/13/203761613.db2.gz KSQCBBDFOVKCHF-UHFFFAOYSA-N 1 0 347.418 2.628 1 10 EFCFRO CC[C@H]1C(=O)[n+]2c3ccc(OC)cc3sc2N(CC2CC2)C1=O ZINC000100979453 204000482 /nfs/dbraw/zinc/00/04/82/204000482.db2.gz PHGRQFXTRNKODV-GFCCVEGCSA-N 1 0 331.417 2.620 1 10 EFCFRO COc1ccc2c(c1O)[C@@H]1Cc3cc4c(cc3[C@H](C2)[N@@H+]1C)OCO4 ZINC000014612791 560223014 /nfs/dbraw/zinc/22/30/14/560223014.db2.gz TWCBVLWZBWYIRW-KBPBESRZSA-N 1 0 325.364 2.956 1 10 biogenic,in-vitro EFCFRO CCC1(CC)C[C@H](C[NH+]2CCN(c3ccc(OC)cc3)CC2)OC1=O ZINC000103202960 219269404 /nfs/dbraw/zinc/26/94/04/219269404.db2.gz ZHZXQDPAOGEJRD-GOSISDBHSA-N 1 0 346.471 2.939 1 10 EFCFRO CN1CCc2cc(SCC[NH3+])cc3c2[C@H]1Cc1ccc(O)c(O)c1-3 ZINC000072105045 216009283 /nfs/dbraw/zinc/00/92/83/216009283.db2.gz JNVDABKFDDZRON-OAHLLOKOSA-N 1 0 342.464 2.901 1 10 EFCFRO COc1ccc2c(c1O)C[N+]1(C)CCc3cc4c(cc3[C@@H]1C2)OCO4 ZINC000138076582 717151867 /nfs/dbraw/zinc/15/18/67/717151867.db2.gz BVZAZEKCBCUWRB-BJQOMGFOSA-O 1 0 340.399 2.930 1 10 EFCFRO COc1cc2c3c(c1O)-c1cc(O)c(O)cc1C[C@H]3[N+](C)(C)CC2 ZINC000073170022 216360164 /nfs/dbraw/zinc/36/01/64/216360164.db2.gz UFWLCNFQCFRGHS-CYBMUJFWSA-O 1 0 328.388 2.709 1 10 EFCFRO COc1ccc2c(c1O)C[N@@+]1(C)CCc3cc(OC)c(O)cc3[C@@H]1C2 ZINC000255226620 717171736 /nfs/dbraw/zinc/17/17/36/717171736.db2.gz LKLWVKCEYSPQHL-HRAATJIYSA-O 1 0 342.415 2.915 1 10 EFCFRO OCCC[NH2+]C[C@@H]1O[C@H](C2CCCCC2)Cc2c(O)c(O)ccc21 ZINC000013823846 211646077 /nfs/dbraw/zinc/64/60/77/211646077.db2.gz CUYXSVNDDNBRBL-ROUUACIJSA-N 1 0 335.444 2.633 1 10 EFCFRO C[C@H](Cc1ccc(O)c(O)c1)[NH2+][C@H]1CCc2cc(O)c(O)cc2C1 ZINC000006036805 210580042 /nfs/dbraw/zinc/58/00/42/210580042.db2.gz XIUQIZRSMPOLOC-ABAIWWIYSA-N 1 0 329.396 2.587 1 10 EFCFRO COc1cc2c(cc1O)[N+]1(C)CCc3cc(OC)c(O)cc3[C@H]1C2 ZINC000014947541 571728349 /nfs/dbraw/zinc/72/83/49/571728349.db2.gz CWKRVCVOEADAEH-IWPPFLRJSA-O 1 0 328.388 2.906 1 10 endogenous,in-man EFCFRO C[NH+](C)CCNC(=O)c1cccc2cc3c(nc21)-c1ccccc1C3=O ZINC000026170378 202140004 /nfs/dbraw/zinc/14/00/04/202140004.db2.gz MBTIJGXSMFLPAV-UHFFFAOYSA-N 1 0 345.402 2.738 1 10 EFCFRO Oc1ccc2c(c1O)CC[C@@H]([NH2+][C@H]1CCc3cc(O)c(O)cc3C1)C2 ZINC000026975141 202149785 /nfs/dbraw/zinc/14/97/85/202149785.db2.gz HUPOJGQXYGBNCR-LSDHHAIUSA-N 1 0 341.407 2.513 1 10 EFCFRO COc1cc2c(cc1O)CC[N+]1(C)c3cc4c(cc3C[C@@H]21)OCO4 ZINC000013411653 717107730 /nfs/dbraw/zinc/10/77/30/717107730.db2.gz GQIZBMAOHHBERD-OOJLDXBWSA-O 1 0 326.372 2.920 1 10 EFCFRO COc1ccc2c(c1O)C[N@@+]1(C)CCc3cc(OC)c(O)cc3[C@H]1C2 ZINC000256506176 717177761 /nfs/dbraw/zinc/17/77/61/717177761.db2.gz LKLWVKCEYSPQHL-IIBYNOLFSA-O 1 0 342.415 2.915 1 10 EFCFRO COc1ccc2c(c1O)C[N+]1(C)CCc3cc(O)c(OC)cc3[C@H]1C2 ZINC000002010651 560185547 /nfs/dbraw/zinc/18/55/47/560185547.db2.gz JPZIEDNXIGBQCY-UJONTBEJSA-O 1 0 342.415 2.915 1 10 biogenic,in-vitro EFCFRO COc1cc2c(cc1O)[N+]1(C)CCc3cc(OC)c(O)cc3[C@@H]1C2 ZINC000013411121 571700617 /nfs/dbraw/zinc/70/06/17/571700617.db2.gz CWKRVCVOEADAEH-OOJLDXBWSA-O 1 0 328.388 2.906 1 10 endogenous,in-man EFCFRO Cc1cccc2c(N)c3cccc(C(=O)NCC[N+](C)(C)[O-])c3[nH+]c12 ZINC000005823187 717102905 /nfs/dbraw/zinc/10/29/05/717102905.db2.gz KOOPTPZSWXUUGA-UHFFFAOYSA-N 1 0 338.411 2.583 1 10 EFCFRO COc1ccc2c(c1O)C[N@+]1(C)CCc3cc(OC)c(O)cc3[C@H]1C2 ZINC000255226622 717171594 /nfs/dbraw/zinc/17/15/94/717171594.db2.gz LKLWVKCEYSPQHL-IERDGZPVSA-O 1 0 342.415 2.915 1 10 EFCFRO Oc1ccc2c(c1O)CC[C@@H]([NH2+][C@@H]1CCc3cc(O)c(O)cc3C1)C2 ZINC000026975131 202150246 /nfs/dbraw/zinc/15/02/46/202150246.db2.gz HUPOJGQXYGBNCR-HUUCEWRRSA-N 1 0 341.407 2.513 1 10 EFCFRO COc1cc2c3c(c1O)-c1cc(O)c(O)cc1C[C@@H]3[N+](C)(C)CC2 ZINC000073170019 203259002 /nfs/dbraw/zinc/25/90/02/203259002.db2.gz UFWLCNFQCFRGHS-ZDUSSCGKSA-O 1 0 328.388 2.709 1 10 EFCFRO O=c1cc(N2CC[NH+](Cc3ccccc3O)CC2)c2ccccc2o1 ZINC000103271661 204070355 /nfs/dbraw/zinc/07/03/55/204070355.db2.gz ALSTUUYSHWUFGM-UHFFFAOYSA-N 1 0 336.391 2.821 1 10 EFCFRO Oc1ccc(CC[NH2+]C2CCN(Cc3ccccc3)CC2)cc1O ZINC000169304864 226239558 /nfs/dbraw/zinc/23/95/58/226239558.db2.gz PBRPKOVFGDIZAG-UHFFFAOYSA-N 1 0 326.440 2.895 1 10 EFCFRO COc1ccc2c(c1O)C[N+]1(C)CCc3cc(O)c(OC)cc3[C@@H]1C2 ZINC000002010653 717092919 /nfs/dbraw/zinc/09/29/19/717092919.db2.gz JPZIEDNXIGBQCY-BJQOMGFOSA-O 1 0 342.415 2.915 1 10 EFCFRO COc1cccc2c1C(=O)c1c(OC)cc(C[N+](C)(C)C)cc1C2=O ZINC000095591655 717139316 /nfs/dbraw/zinc/13/93/16/717139316.db2.gz OXQMQFPQAXCTPH-UHFFFAOYSA-N 1 0 340.399 2.685 1 10 EFCFRO COc1cccc(-c2ccc(O)c(C[NH2+][C@@H]3CN4CCC3CC4)c2)n1 ZINC000020541658 212145219 /nfs/dbraw/zinc/14/52/19/212145219.db2.gz WPZFRLQXQORDGY-GOSISDBHSA-N 1 0 339.439 2.647 1 10 EFCFRO C[C@H](Cc1ccc(O)c(O)c1)[NH2+][C@@H]1CCc2cc(O)c(O)cc2C1 ZINC000006036804 210579417 /nfs/dbraw/zinc/57/94/17/210579417.db2.gz XIUQIZRSMPOLOC-IAQYHMDHSA-N 1 0 329.396 2.587 1 10 EFCFRO CC[NH2+]CCCOc1cc(O)c2c(c1)C(=O)c1ccccc1C2=O ZINC000072178614 216065708 /nfs/dbraw/zinc/06/57/08/216065708.db2.gz QTYAYZAWGTXIHF-UHFFFAOYSA-N 1 0 325.364 2.546 1 10 EFCFRO C[C@@H]1CCC[C@@H](C)N1/[N+](O)=N/Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000029127335 212653066 /nfs/dbraw/zinc/65/30/66/212653066.db2.gz ZHJFJBMCTPEVTL-UCXQEBQRSA-N 1 0 339.308 2.937 1 10 EFCFRO