smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCN(CC)S(=O)(=O)c1ccc2[nH]cc(C(=O)NCC[N@@H+]3CCCC[C@@H]3C)c(=O)c2c1 ZINC000008602314 562955809 /nfs/dbraw/zinc/95/58/09/562955809.db2.gz SDBYNBLYTKDRRD-INIZCTEOSA-N 1 2 448.589 2.163 10 0 IEAELO CCN(CC)S(=O)(=O)c1ccc2[nH]cc(C(=O)NCC[N@H+]3CCCC[C@@H]3C)c(=O)c2c1 ZINC000008602314 562955811 /nfs/dbraw/zinc/95/58/11/562955811.db2.gz SDBYNBLYTKDRRD-INIZCTEOSA-N 1 2 448.589 2.163 10 0 IEAELO CCOc1ccc(C[N@@H+]2CCNC(=O)[C@@H]2CC(=O)NCc2ccc3nsnc3c2)cc1 ZINC000012089915 557527711 /nfs/dbraw/zinc/52/77/11/557527711.db2.gz BVAYZLMXPDUROG-FQEVSTJZSA-N 1 2 439.541 2.097 10 0 IEAELO CCOc1ccc(C[N@H+]2CCNC(=O)[C@@H]2CC(=O)NCc2ccc3nsnc3c2)cc1 ZINC000012089915 557527714 /nfs/dbraw/zinc/52/77/14/557527714.db2.gz BVAYZLMXPDUROG-FQEVSTJZSA-N 1 2 439.541 2.097 10 0 IEAELO O=C1C[N@H+](Cc2cccc(O)c2)C[C@@H](OCc2ccccn2)CN1CC1CCOCC1 ZINC000014543251 556426549 /nfs/dbraw/zinc/42/65/49/556426549.db2.gz SGVBPKNGLCQSQU-HSZRJFAPSA-N 1 2 425.529 2.443 10 0 IEAELO O=C1C[N@@H+](Cc2cccc(O)c2)C[C@@H](OCc2ccccn2)CN1CC1CCOCC1 ZINC000014543251 556426553 /nfs/dbraw/zinc/42/65/53/556426553.db2.gz SGVBPKNGLCQSQU-HSZRJFAPSA-N 1 2 425.529 2.443 10 0 IEAELO CC(C)C[C@H]1C(=O)N2CC[N@@H+](Cc3cnn(-c4cccc(Cl)c4)c3)C[C@@H]2C(=O)N1C ZINC000014748120 556442281 /nfs/dbraw/zinc/44/22/81/556442281.db2.gz DGZCBTPDSZNIFG-VQTJNVASSA-N 1 2 429.952 2.425 10 0 IEAELO CC(C)C[C@H]1C(=O)N2CC[N@H+](Cc3cnn(-c4cccc(Cl)c4)c3)C[C@@H]2C(=O)N1C ZINC000014748120 556442284 /nfs/dbraw/zinc/44/22/84/556442284.db2.gz DGZCBTPDSZNIFG-VQTJNVASSA-N 1 2 429.952 2.425 10 0 IEAELO O=C(c1ccc([C@@H]2Nc3ccccc3S(=O)(=O)N2)cc1)N1CCN(c2cccc[nH+]2)CC1 ZINC000033063246 556818767 /nfs/dbraw/zinc/81/87/67/556818767.db2.gz CBBJGXQTYCPTDV-JOCHJYFZSA-N 1 2 449.536 2.447 10 0 IEAELO O=C(c1cccs1)N1CCC[C@@H]1C(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000025777177 563027635 /nfs/dbraw/zinc/02/76/35/563027635.db2.gz DJENSPGRWNVBEI-QGZVFWFLSA-N 1 2 427.526 2.426 10 0 IEAELO CC[C@@]1([NH+]2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)CCN(S(C)(=O)=O)C1 ZINC000065292136 569130551 /nfs/dbraw/zinc/13/05/51/569130551.db2.gz JJBQFVIDBMRCBI-GOSISDBHSA-N 1 2 433.496 2.277 10 0 IEAELO O=c1[nH]c2c(c3ccccc13)Cc1cc(S(=O)(=O)NCCC[NH+]3CCOCC3)ccc1-2 ZINC000028467935 563055367 /nfs/dbraw/zinc/05/53/67/563055367.db2.gz LTZVLHHIAUKGBP-UHFFFAOYSA-N 1 2 439.537 2.100 10 0 investigational IEAELO CC[NH+]1CCN(S(=O)(=O)c2cc(-c3cnn4c3nc(C)cc4C)ccc2OC)CC1 ZINC000096915617 521690502 /nfs/dbraw/zinc/69/05/02/521690502.db2.gz PTGNRCCJBZMFSV-UHFFFAOYSA-N 1 2 429.546 2.348 10 0 IEAELO O=C1C[N@H+](Cc2cccc(O)c2)C[C@H](OCc2ccccn2)CN1CC1CCOCC1 ZINC000014543252 556426399 /nfs/dbraw/zinc/42/63/99/556426399.db2.gz SGVBPKNGLCQSQU-QHCPKHFHSA-N 1 2 425.529 2.443 10 0 IEAELO O=C1C[N@@H+](Cc2cccc(O)c2)C[C@H](OCc2ccccn2)CN1CC1CCOCC1 ZINC000014543252 556426404 /nfs/dbraw/zinc/42/64/04/556426404.db2.gz SGVBPKNGLCQSQU-QHCPKHFHSA-N 1 2 425.529 2.443 10 0 IEAELO CC[N@H+](CCCNC(=O)C1CCN(S(=O)(=O)c2c[nH]cn2)CC1)c1cccc(C)c1 ZINC000006493453 562946882 /nfs/dbraw/zinc/94/68/82/562946882.db2.gz ZUUJTNWCWKDGMY-UHFFFAOYSA-N 1 2 433.578 2.152 10 0 IEAELO CC[N@@H+](CCCNC(=O)C1CCN(S(=O)(=O)c2c[nH]cn2)CC1)c1cccc(C)c1 ZINC000006493453 562946883 /nfs/dbraw/zinc/94/68/83/562946883.db2.gz ZUUJTNWCWKDGMY-UHFFFAOYSA-N 1 2 433.578 2.152 10 0 IEAELO COCCn1cc(C(=O)N2CCN(c3cccc[nH+]3)CC2)c2c3ccccc3n(C)c2c1=O ZINC000004788793 132274270 /nfs/dbraw/zinc/27/42/70/132274270.db2.gz ZOBVSSMRWZDMMV-UHFFFAOYSA-N 1 2 445.523 2.497 10 0 IEAELO COCc1ccc(C(=O)N2CCOc3ccc(C[NH+]4CCN(C(C)=O)CC4)cc3C2)o1 ZINC000020455327 522951307 /nfs/dbraw/zinc/95/13/07/522951307.db2.gz CRXWKXFPFDOEPX-UHFFFAOYSA-N 1 2 427.501 2.125 10 0 IEAELO Cc1cccc(-c2ncc(CN3C[C@H](O)[C@@H]([NH+]4CCN(c5ccccn5)CC4)C3)cn2)c1 ZINC000019770928 556912784 /nfs/dbraw/zinc/91/27/84/556912784.db2.gz QPDITPMWPJINES-GOTSBHOMSA-N 1 2 430.556 2.214 10 0 IEAELO O=C(CCc1cccs1)N1CCOc2ccc(C[NH+]3CCN(CCO)CC3)cc2C1 ZINC000022853525 526623874 /nfs/dbraw/zinc/62/38/74/526623874.db2.gz RIKDJIPPDFFUKX-UHFFFAOYSA-N 1 2 429.586 2.212 10 0 IEAELO CC[N@H+](CCCNC(=O)CN(C)S(=O)(=O)c1cccc2nsnc21)c1ccccc1 ZINC000004035689 562941213 /nfs/dbraw/zinc/94/12/13/562941213.db2.gz IDLIJQURDXPGEX-UHFFFAOYSA-N 1 2 447.586 2.345 10 0 IEAELO CC[N@@H+](CCCNC(=O)CN(C)S(=O)(=O)c1cccc2nsnc21)c1ccccc1 ZINC000004035689 562941215 /nfs/dbraw/zinc/94/12/15/562941215.db2.gz IDLIJQURDXPGEX-UHFFFAOYSA-N 1 2 447.586 2.345 10 0 IEAELO Nc1n[nH]c2cc(-c3cc(N4CCO[C@H](C(=O)Nc5ccccc5)C4)nc(N)[nH+]3)ccc12 ZINC000064502324 563153848 /nfs/dbraw/zinc/15/38/48/563153848.db2.gz NCSQDKMOKNQGSG-SFHVURJKSA-N 1 2 430.472 2.028 10 0 in-vitro IEAELO O=C(N1CC[NH+](CCN2C(=O)[C@@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)CC1)C12CC3CC(CC(C3)C1)C2 ZINC000012343597 527441111 /nfs/dbraw/zinc/44/11/11/527441111.db2.gz VRGTWIBNNKLBAV-NBGMDNOHSA-N 1 2 437.584 2.154 10 0 IEAELO O=C(N1CC[NH+](CCN2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@@H]3C2=O)CC1)C12CC3CC(CC(C3)C1)C2 ZINC000012343598 527441573 /nfs/dbraw/zinc/44/15/73/527441573.db2.gz VRGTWIBNNKLBAV-UAMVPARTSA-N 1 2 437.584 2.154 10 0 IEAELO COCc1ccc(C(=O)NCc2nnc3n2CC[N@@H+](Cc2c(F)cccc2F)CC3)o1 ZINC000014950496 557167187 /nfs/dbraw/zinc/16/71/87/557167187.db2.gz YHBNEHRJSKWDNF-UHFFFAOYSA-N 1 2 431.443 2.284 10 0 IEAELO COCc1ccc(C(=O)NCc2nnc3n2CC[N@H+](Cc2c(F)cccc2F)CC3)o1 ZINC000014950496 557167189 /nfs/dbraw/zinc/16/71/89/557167189.db2.gz YHBNEHRJSKWDNF-UHFFFAOYSA-N 1 2 431.443 2.284 10 0 IEAELO CC(=O)N1CC[NH+](Cc2ccc3c(c2)CN(C(=O)c2cnn(C(C)C)c2)CCO3)CC1 ZINC000020994300 519589193 /nfs/dbraw/zinc/58/91/93/519589193.db2.gz GCBFQNWGYBZCRI-UHFFFAOYSA-N 1 2 425.533 2.163 10 0 IEAELO O=C(Cn1c(=O)c2ccccc2nc1N1CCCCC1)N1CCN(c2cccc[nH+]2)CC1 ZINC000033308567 527350925 /nfs/dbraw/zinc/35/09/25/527350925.db2.gz FGBKFJUTFNWHLN-UHFFFAOYSA-N 1 2 432.528 2.131 10 0 IEAELO CCC(=O)N1CC[C@@](CC)([NH+]2CCN(S(=O)(=O)c3cc(Cl)ccc3OC)CC2)C1 ZINC000065292013 556706846 /nfs/dbraw/zinc/70/68/46/556706846.db2.gz GCWVIXQCEKLWIT-HXUWFJFHSA-N 1 2 443.997 2.446 10 0 IEAELO C[C@@H](C(=O)N1CCOc2ccc(C[NH+]3CCOCC3)cc2C1)c1n[nH]c(=O)c2ccccc21 ZINC000020998076 524132605 /nfs/dbraw/zinc/13/26/05/524132605.db2.gz LKCWGKCJBKDFKY-QGZVFWFLSA-N 1 2 448.523 2.280 10 0 IEAELO COc1ccccc1N1CC[NH+](CCn2c(=O)c3c(c4ccccc4n3C)n(C)c2=O)CC1 ZINC000002557942 132255097 /nfs/dbraw/zinc/25/50/97/132255097.db2.gz PORQJIBOYVIPCB-UHFFFAOYSA-N 1 2 447.539 2.023 10 0 IEAELO CCC(=O)N1CC[C@](CC)([NH+]2CCN(S(=O)(=O)c3cc(Cl)ccc3OC)CC2)C1 ZINC000065292014 556706856 /nfs/dbraw/zinc/70/68/56/556706856.db2.gz GCWVIXQCEKLWIT-FQEVSTJZSA-N 1 2 443.997 2.446 10 0 IEAELO COC(=O)[C@@H]1C[C@@H](NC(=O)c2ccccc2-n2cccn2)C[N@@H+]1C1Cc2ccccc2C1 ZINC000014987300 557827929 /nfs/dbraw/zinc/82/79/29/557827929.db2.gz UAYHVGUYLUQNPT-XXBNENTESA-N 1 2 430.508 2.385 10 0 IEAELO COC(=O)[C@@H]1C[C@@H](NC(=O)c2ccccc2-n2cccn2)C[N@H+]1C1Cc2ccccc2C1 ZINC000014987300 557827934 /nfs/dbraw/zinc/82/79/34/557827934.db2.gz UAYHVGUYLUQNPT-XXBNENTESA-N 1 2 430.508 2.385 10 0 IEAELO Nc1n[nH]c2cc(-c3cc(N4CCO[C@@H](C(=O)Nc5ccccc5)C4)nc(N)[nH+]3)ccc12 ZINC000071318801 563162122 /nfs/dbraw/zinc/16/21/22/563162122.db2.gz NCSQDKMOKNQGSG-GOSISDBHSA-N 1 2 430.472 2.028 10 0 IEAELO COc1ccc(C2=NC3(CC[NH+](CC(=O)NCc4ccc(Cl)cc4)CC3)NC2=O)cc1 ZINC000009526773 569544531 /nfs/dbraw/zinc/54/45/31/569544531.db2.gz LEFYTKKSJFIGSP-UHFFFAOYSA-N 1 2 440.931 2.376 10 0 IEAELO C[C@H](C(=O)N1CCOc2ccc(C[NH+]3CCOCC3)cc2C1)c1n[nH]c(=O)c2ccccc21 ZINC000020998078 525988145 /nfs/dbraw/zinc/98/81/45/525988145.db2.gz LKCWGKCJBKDFKY-KRWDZBQOSA-N 1 2 448.523 2.280 10 0 IEAELO C/C=C(\C)CNc1cc(C(=O)NCCn2cc[nH+]c2)cc(S(=O)(=O)N2CCCC2)c1 ZINC000014743535 557189126 /nfs/dbraw/zinc/18/91/26/557189126.db2.gz AOQDZLJDUZNVOA-IJUHEHPCSA-N 1 2 431.562 2.476 10 0 IEAELO COc1ccc(CCn2nc(C(=O)N(C)C)c3c2CC[N@H+](Cc2cnn(C)c2C)C3)cc1 ZINC000020537305 523987018 /nfs/dbraw/zinc/98/70/18/523987018.db2.gz YCNHSMDNXGHVKN-UHFFFAOYSA-N 1 2 436.560 2.436 10 0 IEAELO COc1ccc(CCn2nc(C(=O)N(C)C)c3c2CC[N@@H+](Cc2cnn(C)c2C)C3)cc1 ZINC000020537305 523987022 /nfs/dbraw/zinc/98/70/22/523987022.db2.gz YCNHSMDNXGHVKN-UHFFFAOYSA-N 1 2 436.560 2.436 10 0 IEAELO CCOc1ccc(C[N@@H+]2CCNC(=O)[C@H]2CC(=O)NCc2ccc3nsnc3c2)cc1 ZINC000012089918 557527718 /nfs/dbraw/zinc/52/77/18/557527718.db2.gz BVAYZLMXPDUROG-HXUWFJFHSA-N 1 2 439.541 2.097 10 0 IEAELO CCOc1ccc(C[N@H+]2CCNC(=O)[C@H]2CC(=O)NCc2ccc3nsnc3c2)cc1 ZINC000012089918 557527720 /nfs/dbraw/zinc/52/77/20/557527720.db2.gz BVAYZLMXPDUROG-HXUWFJFHSA-N 1 2 439.541 2.097 10 0 IEAELO O=C(c1ccc(Cn2c(=O)[nH]c3ccsc3c2=O)cc1)N1CCN(c2cccc[nH+]2)CC1 ZINC000004790155 132274240 /nfs/dbraw/zinc/27/42/40/132274240.db2.gz QVWLYJAQUDREIL-UHFFFAOYSA-N 1 2 447.520 2.157 10 0 IEAELO COc1ccc(-c2noc(CC(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)n2)cc1 ZINC000020515887 523282889 /nfs/dbraw/zinc/28/28/89/523282889.db2.gz FLRVMCHYWOOQOM-UHFFFAOYSA-N 1 2 436.468 2.361 10 0 IEAELO O=C(c1ccc([C@H]2Nc3ccccc3S(=O)(=O)N2)cc1)N1CCN(c2cccc[nH+]2)CC1 ZINC000033063248 556818815 /nfs/dbraw/zinc/81/88/15/556818815.db2.gz CBBJGXQTYCPTDV-QFIPXVFZSA-N 1 2 449.536 2.447 10 0 IEAELO CN(C(=O)C[NH+](CCO)CCO)c1ccc(Cl)cc1C(=O)c1ccccc1Cl ZINC000001999563 562925470 /nfs/dbraw/zinc/92/54/70/562925470.db2.gz BYWMOMBWRFUAMC-UHFFFAOYSA-N 1 2 425.312 2.474 10 0 in-man IEAELO C[C@@H]1COc2c(N3CC[NH+](C)CC3)c(F)cc3c(=O)c(C(=O)NCc4ccco4)cn1c32 ZINC000072134880 563164050 /nfs/dbraw/zinc/16/40/50/563164050.db2.gz KUOAIVBHAWZENK-CQSZACIVSA-N 1 2 440.475 2.369 10 0 IEAELO CC[C@]1([NH+]2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)CCN(S(C)(=O)=O)C1 ZINC000065292135 569130566 /nfs/dbraw/zinc/13/05/66/569130566.db2.gz JJBQFVIDBMRCBI-SFHVURJKSA-N 1 2 433.496 2.277 10 0 IEAELO