smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(NC(=O)N[C@@H](C(=O)[O-])c2ccc(C)c(C)c2)cc1[N-]S(C)(=O)=O ZINC000518060726 939249597 /nfs/dbraw/zinc/24/95/97/939249597.db2.gz LFELIXGWSLWQJD-QGZVFWFLSA-N -2 1 421.475 2.631 20 0 HFADML Cc1cccc([N-]S(=O)(=O)c2cccc(C(=O)N[C@](C)(C(=O)[O-])C3CC3)c2)c1 ZINC000539603604 939283386 /nfs/dbraw/zinc/28/33/86/939283386.db2.gz IEHBDVUOQWAYOH-FQEVSTJZSA-N -2 1 402.472 2.779 20 0 HFADML CC[C@@](NC(=O)Nc1ccc(OC)c([N-]S(C)(=O)=O)c1)(C(=O)[O-])c1ccccc1 ZINC000574278594 939725614 /nfs/dbraw/zinc/72/56/14/939725614.db2.gz IPQHWOUQAVRYFQ-IBGZPJMESA-N -2 1 421.475 2.578 20 0 HFADML COc1cc(Cl)c(S(=O)(=O)Nc2cc(F)c(C(=O)[O-])c(F)c2)cc1C(=O)[O-] ZINC000790395921 1078014681 /nfs/dbraw/zinc/01/46/81/1078014681.db2.gz ZZJKOQDSCMHQPC-UHFFFAOYSA-N -2 1 421.761 2.824 20 0 HFADML COc1cc(Cl)c(S(=O)(=O)[N-]c2ccc3c(c2)C[C@@H](OC)C3)cc1C(=O)[O-] ZINC000790404836 1078019007 /nfs/dbraw/zinc/01/90/07/1078019007.db2.gz PIWNTRAIZOWUOL-ZDUSSCGKSA-N -2 1 411.863 2.961 20 0 HFADML CCC1CCC(NC(=O)c2ccc(S(=O)(=O)[N-]C(C)(C)C)o2)(C(=O)[O-])CC1 ZINC000540706878 939294496 /nfs/dbraw/zinc/29/44/96/939294496.db2.gz RLAOPQHLUSWHPE-UHFFFAOYSA-N -2 1 400.497 2.510 20 0 HFADML O=C([O-])C1(NC(=O)c2cccc([N-]S(=O)(=O)c3ccccc3)c2)CCSCC1 ZINC000678984924 939868742 /nfs/dbraw/zinc/86/87/42/939868742.db2.gz IJKYIILLXCORNJ-UHFFFAOYSA-N -2 1 420.512 2.568 20 0 HFADML CCCc1nc(C)c(C[N-]S(=O)(=O)c2cc(C(=O)[O-])sc2Br)o1 ZINC000793344628 1078131473 /nfs/dbraw/zinc/13/14/73/1078131473.db2.gz ALRLOGZRGZSOJH-UHFFFAOYSA-N -2 1 423.310 2.936 20 0 HFADML Cc1ccc(N2CCOC2=O)cc1[N-]S(=O)(=O)c1cc(C(=O)[O-])c(F)cc1C ZINC000793400552 1078167766 /nfs/dbraw/zinc/16/77/66/1078167766.db2.gz KWMIAVZPUQJDBT-UHFFFAOYSA-N -2 1 408.407 2.898 20 0 HFADML Cc1cc(F)c(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccc(Cl)c(S(C)(=O)=O)c1 ZINC000793429222 1078169921 /nfs/dbraw/zinc/16/99/21/1078169921.db2.gz NZZCLZKQNIAASD-UHFFFAOYSA-N -2 1 421.855 2.690 20 0 HFADML CNC(=O)Oc1cccc([N-]S(=O)(=O)c2ccc(C(=O)[O-])c(C(F)(F)F)c2)c1 ZINC000793454214 1078191472 /nfs/dbraw/zinc/19/14/72/1078191472.db2.gz XJLSZPRTWFTHAW-UHFFFAOYSA-N -2 1 418.349 2.923 20 0 HFADML O=C([O-])[C@@H]([N-]S(=O)(=O)c1ccc(Cl)c(F)c1Cl)[C@H](O)c1ccccc1 ZINC000788697819 1077262799 /nfs/dbraw/zinc/26/27/99/1077262799.db2.gz WCUSMWBBEQSQHE-UONOGXRCSA-N -2 1 408.234 2.598 20 0 HFADML Cc1cc(C(=O)[O-])cc(S(=O)(=O)[N-]c2ccc3c(c2F)CCNC3=O)c1Cl ZINC000790074886 1077923615 /nfs/dbraw/zinc/92/36/15/1077923615.db2.gz UQVCHFQGHCXHSG-UHFFFAOYSA-N -2 1 412.826 2.572 20 0 HFADML CCc1ccc([C@H](COC)[N-]S(=O)(=O)c2cc(C(=O)[O-])c(OC)cc2Cl)o1 ZINC000792592623 1077927745 /nfs/dbraw/zinc/92/77/45/1077927745.db2.gz YXPSCMQLLLIUDH-ZDUSSCGKSA-N -2 1 417.867 2.868 20 0 HFADML COc1ccc(C(=O)[O-])c(NS(=O)(=O)c2cc(C(=O)[O-])c(OC)cc2Cl)c1 ZINC000790392709 1078013824 /nfs/dbraw/zinc/01/38/24/1078013824.db2.gz WXIFFVIGWDJBCY-UHFFFAOYSA-N -2 1 415.807 2.554 20 0 HFADML C[C@@](NC(=O)c1n[n-]c2ccccc2c1=O)(C(=O)[O-])c1cccc(Br)c1 ZINC000776648862 939091319 /nfs/dbraw/zinc/09/13/19/939091319.db2.gz DUQAYEDFGFCXBE-SFHVURJKSA-N -2 1 416.231 2.828 20 0 HFADML COc1ccc([N-]S(=O)(=O)c2ccc(C(=O)NC3(C(=O)[O-])CCCC3)cc2)cc1 ZINC000427322718 939145302 /nfs/dbraw/zinc/14/53/02/939145302.db2.gz UYYPKZAFPYCHOD-UHFFFAOYSA-N -2 1 418.471 2.623 20 0 HFADML Cc1ccc([N-]S(=O)(=O)c2cccc(C(=O)N[C@@](C)(C(=O)[O-])C3CC3)c2)cc1 ZINC000538505525 939277885 /nfs/dbraw/zinc/27/78/85/939277885.db2.gz ZORBCAACLSYHKA-HXUWFJFHSA-N -2 1 402.472 2.779 20 0 HFADML CCOc1ccc([N-]S(=O)(=O)c2ccc(C(=O)NC3(C(=O)[O-])CCC3)cc2)cc1 ZINC000540663474 939288106 /nfs/dbraw/zinc/28/81/06/939288106.db2.gz DHQVJFNPMMSZCP-UHFFFAOYSA-N -2 1 418.471 2.623 20 0 HFADML C[C@](NC(=O)Nc1cccc(S(=O)(=O)[N-]c2ccccc2)c1)(C(=O)[O-])C1CC1 ZINC000570906493 939387663 /nfs/dbraw/zinc/38/76/63/939387663.db2.gz WYMNXPXMRPRUPV-LJQANCHMSA-N -2 1 403.460 2.862 20 0 HFADML O=C(NCc1cccnc1F)c1ccc([N-]S(=O)(=O)c2cccs2)cc1[O-] ZINC000794012719 1078361450 /nfs/dbraw/zinc/36/14/50/1078361450.db2.gz SLOZCUBYZJFMSN-UHFFFAOYSA-N -2 1 407.448 2.719 20 0 HFADML O=C([O-])c1cc(F)c(F)c(S(=O)(=O)[N-]C[C@H]2CCCN(c3ccccc3)C2)c1 ZINC000788402772 1077151010 /nfs/dbraw/zinc/15/10/10/1077151010.db2.gz BSQCWOVOEMIDPN-CYBMUJFWSA-N -2 1 410.442 2.858 20 0 HFADML O=C([O-])[C@@H](CC1CCOCC1)[N-]S(=O)(=O)c1ccc(Cl)c(F)c1Cl ZINC000788697875 1077263089 /nfs/dbraw/zinc/26/30/89/1077263089.db2.gz YBGKUSZTJCLJKQ-SNVBAGLBSA-N -2 1 400.255 2.681 20 0 HFADML O=C([O-])CCCOc1ccc(S(=O)(=O)[N-]c2cccc(N3CCC3=O)c2)cc1F ZINC000790349444 1078001384 /nfs/dbraw/zinc/00/13/84/1078001384.db2.gz WDXZPQIDNXDOSP-UHFFFAOYSA-N -2 1 422.434 2.607 20 0 HFADML O=C([O-])c1cc(S(=O)(=O)[N-][C@H]2CCCC2(F)F)c(Br)cc1F ZINC000806567292 1079825644 /nfs/dbraw/zinc/82/56/44/1079825644.db2.gz UWXLWURJHFIUEJ-JTQLQIEISA-N -2 1 402.188 2.753 20 0 HFADML Cc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2)cc1C(=O)N[C@H](C(=O)[O-])C1CC1 ZINC000531748402 939259609 /nfs/dbraw/zinc/25/96/09/939259609.db2.gz ZATJPNJASMAEBF-KRWDZBQOSA-N -2 1 406.435 2.528 20 0 HFADML Cc1cccc([N-]S(=O)(=O)c2ccc(C)c(C(=O)NC3(C(=O)[O-])CCC3)c2)c1 ZINC000540668400 939289871 /nfs/dbraw/zinc/28/98/71/939289871.db2.gz TXOURKRXEDXNKQ-UHFFFAOYSA-N -2 1 402.472 2.841 20 0 HFADML O=C([O-])c1cc(S(=O)(=O)[N-]c2cccc(F)c2C(=O)[O-])ccc1Br ZINC000747072653 1077863696 /nfs/dbraw/zinc/86/36/96/1077863696.db2.gz NEFCQYJWAFNXDP-UHFFFAOYSA-N -3 1 418.196 2.785 20 0 HFADML COC(=O)c1cccc(F)c1[N-]S(=O)(=O)c1cc(C(=O)[O-])c(OC)cc1Cl ZINC000790405160 1078018958 /nfs/dbraw/zinc/01/89/58/1078018958.db2.gz VMMCHOIYRALKBX-UHFFFAOYSA-N -2 1 417.798 2.773 20 0 HFADML O=C([O-])c1cc(S(=O)(=O)[N-][C@@H]2CCCC2(F)F)c(Br)cc1F ZINC000806567294 1079825447 /nfs/dbraw/zinc/82/54/47/1079825447.db2.gz UWXLWURJHFIUEJ-SNVBAGLBSA-N -2 1 402.188 2.753 20 0 HFADML Cc1ccccc1[N-]S(=O)(=O)c1ccc(C(=O)NC2(C(=O)[O-])CCCC2)cc1 ZINC000499181239 939230666 /nfs/dbraw/zinc/23/06/66/939230666.db2.gz NSMVACZWVCWWNU-UHFFFAOYSA-N -2 1 402.472 2.923 20 0 HFADML Cc1ccc([N-]S(=O)(=O)c2ccc(C(=O)NC3(C(=O)[O-])CCCC3)cc2)cc1 ZINC000499192883 939230975 /nfs/dbraw/zinc/23/09/75/939230975.db2.gz SVQDGFMYWVCLLJ-UHFFFAOYSA-N -2 1 402.472 2.923 20 0 HFADML Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)N[C@@H](C(=O)[O-])C3CC3)ccc2C)c1 ZINC000531748168 939259438 /nfs/dbraw/zinc/25/94/38/939259438.db2.gz NNIRHQXAPVOPSQ-GOSISDBHSA-N -2 1 402.472 2.697 20 0 HFADML Cc1cc(S(=O)(=O)[N-]c2ccc(C(=O)NC3(C(=O)[O-])CCC3)cc2)ccc1F ZINC000537364266 939265265 /nfs/dbraw/zinc/26/52/65/939265265.db2.gz SNQNILOMPOJRLU-UHFFFAOYSA-N -2 1 406.435 2.672 20 0 HFADML CCC1CCC(NC(=O)Nc2ccc(OC)c([N-]S(C)(=O)=O)c2)(C(=O)[O-])CC1 ZINC000581764166 939780121 /nfs/dbraw/zinc/78/01/21/939780121.db2.gz SVPTYYWAYQOONO-UHFFFAOYSA-N -2 1 413.496 2.612 20 0 HFADML CCCc1nc(C)c(C[N-]S(=O)(=O)c2sc(C(=O)[O-])cc2Br)o1 ZINC000793345229 1078132944 /nfs/dbraw/zinc/13/29/44/1078132944.db2.gz INVBKRHYSSCIAP-UHFFFAOYSA-N -2 1 423.310 2.936 20 0 HFADML Cc1cc(F)c(C(=O)[O-])cc1S(=O)(=O)[N-]c1cc(F)cc(N2CCOCC2)c1 ZINC000793385757 1078162676 /nfs/dbraw/zinc/16/26/76/1078162676.db2.gz QFKZUJHJVUNKCW-UHFFFAOYSA-N -2 1 412.414 2.609 20 0 HFADML CNC(=O)Cc1ccc([N-]S(=O)(=O)c2cc(Cl)c(Cl)c(C(=O)[O-])c2)cc1 ZINC000746696204 1076863089 /nfs/dbraw/zinc/86/30/89/1076863089.db2.gz NSANDJWHBTWGSG-UHFFFAOYSA-N -2 1 417.270 2.781 20 0 HFADML O=C([O-])[C@H](NC(=O)c1n[n-]c2ccccc2c1=O)c1ccc(Br)cc1 ZINC000766945046 939075586 /nfs/dbraw/zinc/07/55/86/939075586.db2.gz PADUVZAZPTWMPU-CYBMUJFWSA-N -2 1 402.204 2.654 20 0 HFADML CCOc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)NC3(C(=O)[O-])CCC3)cc2)cc1 ZINC000537362215 939264650 /nfs/dbraw/zinc/26/46/50/939264650.db2.gz DQJJGMHEFRYUGS-UHFFFAOYSA-N -2 1 418.471 2.623 20 0 HFADML C[C@@](NC(=O)c1cccc(S(=O)(=O)[N-]c2ccc(F)cc2)c1)(C(=O)[O-])C1CC1 ZINC000537403903 939270050 /nfs/dbraw/zinc/27/00/50/939270050.db2.gz QVVARCRFNQLPFC-IBGZPJMESA-N -2 1 406.435 2.610 20 0 HFADML Cc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2)cc1C(=O)N[C@@](C)(C(=O)[O-])C1CC1 ZINC000540704122 939293001 /nfs/dbraw/zinc/29/30/01/939293001.db2.gz CJEZUSKIYZZIRW-HXUWFJFHSA-N -2 1 420.462 2.918 20 0 HFADML CO[C@H](C)C(=O)Nc1cccc([N-]S(=O)(=O)c2cc(C(=O)[O-])c(F)cc2C)c1 ZINC000793380390 1078153758 /nfs/dbraw/zinc/15/37/58/1078153758.db2.gz HGICOABEIPCMEB-LLVKDONJSA-N -2 1 410.423 2.607 20 0 HFADML CC(C)(C)OC(=O)Nc1ccc(C(=O)Nc2ccc(-n3nn[n-]c3=O)cc2)c([O-])c1 ZINC000793949098 1078344585 /nfs/dbraw/zinc/34/45/85/1078344585.db2.gz JAOFNCOVTUTZRR-UHFFFAOYSA-N -2 1 412.406 2.673 20 0 HFADML CCOC(=O)N=c1[nH]c2ccc([N-]S(=O)(=O)c3cc(C(=O)[O-])n(C)c3)cc2s1 ZINC000746695020 1076861308 /nfs/dbraw/zinc/86/13/08/1076861308.db2.gz SBNQIYSNMYIDPU-UHFFFAOYSA-N -2 1 424.460 2.702 20 0 HFADML O=C([O-])c1cc(S(=O)(=O)[N-]c2ccc3c(c2)NC(=O)CO3)cc(Cl)c1Cl ZINC000746696264 1076863395 /nfs/dbraw/zinc/86/33/95/1076863395.db2.gz PDVGSYJOPSXYCV-UHFFFAOYSA-N -2 1 417.226 2.823 20 0 HFADML Cc1ccccc1[N-]S(=O)(=O)c1ccc(C(=O)N[C@](C)(C(=O)[O-])C2CC2)cc1 ZINC000540704528 939293567 /nfs/dbraw/zinc/29/35/67/939293567.db2.gz FKSDRLJNGIKSPF-FQEVSTJZSA-N -2 1 402.472 2.779 20 0 HFADML O=C([O-])C1(NC(=O)c2ccc([N-]S(=O)(=O)c3ccccc3)cc2)CCSCC1 ZINC000570312518 939382695 /nfs/dbraw/zinc/38/26/95/939382695.db2.gz JBMSFDZCTJRYHX-UHFFFAOYSA-N -2 1 420.512 2.568 20 0 HFADML Cc1cc(F)c(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1SCCC(N)=O ZINC000793392878 1078164767 /nfs/dbraw/zinc/16/47/67/1078164767.db2.gz WERSYUGSQYZZEK-UHFFFAOYSA-N -2 1 412.464 2.601 20 0 HFADML CCNC(=O)N(C)c1cccc([N-]S(=O)(=O)c2cc(C(=O)[O-])c(F)cc2C)c1 ZINC000793429356 1078169970 /nfs/dbraw/zinc/16/99/70/1078169970.db2.gz GPVJTGXLFYHDQQ-UHFFFAOYSA-N -2 1 409.439 2.799 20 0 HFADML Cc1ccccc1[C@H](O)C1CCN(C(=O)c2cc(C)c3c(=O)[n-]c(=O)nc-3[n-]2)CC1 ZINC000804507920 1078543573 /nfs/dbraw/zinc/54/35/73/1078543573.db2.gz PAJSZKOBNXTYFZ-GOSISDBHSA-N -2 1 408.458 2.639 20 0 HFADML CC(C)Oc1cc([N-]S(=O)(=O)c2ccc(Cl)c(C(=O)[O-])c2)ccc1C(N)=O ZINC000788494575 1077180742 /nfs/dbraw/zinc/18/07/42/1077180742.db2.gz PPXYWPVAJBDUJI-UHFFFAOYSA-N -2 1 412.851 2.725 20 0 HFADML CCOC(=O)c1nc([C@@H](CC(C)C)NC(=O)c2ccc3[n-]c(=S)oc3c2)n[n-]1 ZINC000791283671 1077369419 /nfs/dbraw/zinc/36/94/19/1077369419.db2.gz ISLGNCQXGLRGIY-GFCCVEGCSA-N -2 1 403.464 2.929 20 0 HFADML CCOC(=O)c1nnc([C@@H](CC(C)C)NC(=O)c2ccc3[n-]c(=S)oc3c2)[n-]1 ZINC000791283671 1077369430 /nfs/dbraw/zinc/36/94/30/1077369430.db2.gz ISLGNCQXGLRGIY-GFCCVEGCSA-N -2 1 403.464 2.929 20 0 HFADML CCOC(=O)c1n[n-]c([C@@H](CC(C)C)NC(=O)c2ccc3[n-]c(=S)oc3c2)n1 ZINC000791283671 1077369435 /nfs/dbraw/zinc/36/94/35/1077369435.db2.gz ISLGNCQXGLRGIY-GFCCVEGCSA-N -2 1 403.464 2.929 20 0 HFADML Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)NC3(C(=O)[O-])CCC3)ccc2C)c1 ZINC000537363670 939264904 /nfs/dbraw/zinc/26/49/04/939264904.db2.gz QNQIYOIBEMMBOU-UHFFFAOYSA-N -2 1 402.472 2.841 20 0 HFADML 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