smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name NC(=O)c1cc(N2CCOCC2)ccc1[N-]S(=O)(=O)c1cccc(Cl)c1[O-] ZINC000436476027 450591998 /nfs/dbraw/zinc/59/19/98/450591998.db2.gz DJVDILYTEQIADO-UHFFFAOYSA-N -2 0 411.867 1.782 20 0 HDADRL COc1cc(C(=O)N[C@@H](C(=O)[O-])c2ccccc2)cc([N-]S(C)(=O)=O)c1OC ZINC000428017937 939146022 /nfs/dbraw/zinc/14/60/22/939146022.db2.gz QHTRJEVAYRSNOW-OAHLLOKOSA-N -2 0 408.432 1.631 20 0 HDADRL Cc1cc(C(=O)Nc2ccccc2C(=O)N2CCN(C)CC2)[n-]c2nc(=O)[n-]c(=O)c1-2 ZINC000673637672 1073468446 /nfs/dbraw/zinc/46/84/46/1073468446.db2.gz PPKVZMPDCDTYLM-UHFFFAOYSA-N -2 0 422.445 1.384 20 0 HDADRL CNS(=O)(=O)c1cc(NC(=O)c2[n-]cnc2C(=O)c2ccccc2)ccc1[O-] ZINC000509080829 1073484566 /nfs/dbraw/zinc/48/45/66/1073484566.db2.gz GSTPTIOIGWPHIN-UHFFFAOYSA-N -2 0 400.416 1.507 20 0 HDADRL O=C(NCc1n[nH]c(=O)[n-]1)c1ccc([N-]S(=O)(=O)c2ccc(Cl)s2)cc1 ZINC000673949027 1073923514 /nfs/dbraw/zinc/92/35/14/1073923514.db2.gz KIWZLUJIJSNNDT-UHFFFAOYSA-N -2 0 413.868 1.956 20 0 HDADRL O=C([O-])c1ccc(Nc2cc(S(=O)(=O)[O-])ccc2S(=O)(=O)[O-])c(F)c1F ZINC001212514565 1073956093 /nfs/dbraw/zinc/95/60/93/1073956093.db2.gz ZWESHGGGIFQUMW-UHFFFAOYSA-N -3 0 409.344 1.900 20 0 HDADRL O=C([O-])CCNC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1 ZINC000509198684 1074065717 /nfs/dbraw/zinc/06/57/17/1074065717.db2.gz CSMKQCAHXQRQNQ-UHFFFAOYSA-N -2 0 404.404 1.274 20 0 HDADRL Cc1sc(C(N)=O)cc1[N-]S(=O)(=O)c1ccc(N2C[C@@H](C(=O)[O-])CC2=O)cc1 ZINC000675277901 1074783933 /nfs/dbraw/zinc/78/39/33/1074783933.db2.gz RZLAWPGYELBTKX-JTQLQIEISA-N -2 0 423.472 1.394 20 0 HDADRL CS(=O)(=O)c1ccc(S(=O)(=O)[N-]c2cc3c(cc2C(=O)[O-])CCCC3)cn1 ZINC000509395773 1075466784 /nfs/dbraw/zinc/46/67/84/1075466784.db2.gz FPHHSKFRFGQQAI-UHFFFAOYSA-N -2 0 410.473 1.863 20 0 HDADRL Cc1n[nH]c(C(=O)NC[C@H](c2ccc(F)cc2)N(C)C(=O)c2n[nH]c(C)c2[O-])c1[O-] ZINC000676708249 1075656530 /nfs/dbraw/zinc/65/65/30/1075656530.db2.gz WQQOVNMACKLNPB-CYBMUJFWSA-N -2 0 416.413 1.543 20 0 HDADRL O=C([N-]S(=O)(=O)CC1CC1)c1ccc2c(c1)[n-]c(=S)n(Cc1ccco1)c2=O ZINC000733702187 1076172022 /nfs/dbraw/zinc/17/20/22/1076172022.db2.gz CIBGSZBOTAJFEU-UHFFFAOYSA-N -2 0 419.484 1.796 20 0 HDADRL COCCCn1c(=O)c2ccc(C(=O)[N-]S(=O)(=O)CC3CC3)cc2[n-]c1=S ZINC000733704140 1076174108 /nfs/dbraw/zinc/17/41/08/1076174108.db2.gz YSTVWDITJSRJGA-UHFFFAOYSA-N -2 0 411.505 1.191 20 0 HDADRL COC(=O)Cn1ccc([N-]S(=O)(=O)c2cc(C(=O)[O-])sc2Br)n1 ZINC000727670992 1076205420 /nfs/dbraw/zinc/20/54/20/1076205420.db2.gz MHGWVGIGUMDXNC-UHFFFAOYSA-N -2 0 424.254 1.379 20 0 HDADRL CCn1cc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)N(C)C)cc2)cc1C(=O)[O-] ZINC000532823769 1076239670 /nfs/dbraw/zinc/23/96/70/1076239670.db2.gz QSWVDBWRVWTTKD-UHFFFAOYSA-N -2 0 401.466 1.257 20 0 HDADRL CCn1cc(S(=O)(=O)[N-]c2ccccc2C(=O)NC[C@H]2CCCO2)cc1C(=O)[O-] ZINC000535054361 1076250133 /nfs/dbraw/zinc/25/01/33/1076250133.db2.gz YXMGPLHQKCDSHW-CYBMUJFWSA-N -2 0 421.475 1.916 20 0 HDADRL CCn1cc(S(=O)(=O)[N-]c2cccc(S(=O)(=O)NC3CC3)c2)cc1C(=O)[O-] ZINC000535765981 1076253127 /nfs/dbraw/zinc/25/31/27/1076253127.db2.gz LCCUDCVNXILXNX-UHFFFAOYSA-N -2 0 413.477 1.448 20 0 HDADRL Cc1cc(C[N-]C(=O)C(F)(F)F)cc(NC(=O)Cn2[n-]cc3c(=O)ncnc2-3)c1 ZINC001128974495 1074776040 /nfs/dbraw/zinc/77/60/40/1074776040.db2.gz HNPHSMZJIAWTIT-UHFFFAOYSA-N -2 0 408.340 1.197 20 0 HDADRL CCNc1ccc(S(=O)(=O)C(F)F)cc1[N-]S(=O)(=O)c1c[nH]c(C(=O)[O-])c1 ZINC000732547799 1075783070 /nfs/dbraw/zinc/78/30/70/1075783070.db2.gz BDWIGRPZFKHPDU-UHFFFAOYSA-N -2 0 423.419 1.942 20 0 HDADRL COC(=O)Cn1cc([N-]S(=O)(=O)c2cc(C(=O)[O-])sc2Br)cn1 ZINC000732923331 1075914747 /nfs/dbraw/zinc/91/47/47/1075914747.db2.gz WWWBQESBUPLBRY-UHFFFAOYSA-N -2 0 424.254 1.379 20 0 HDADRL COCCn1ccc([N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2Br)n1 ZINC000751284811 1076000112 /nfs/dbraw/zinc/00/01/12/1076000112.db2.gz RAJHBMUBMIAFSO-UHFFFAOYSA-N -2 0 404.242 1.791 20 0 HDADRL CS(=O)(=O)[N-]c1nnc([N-]C(=O)c2sccc2S(=O)(=O)C(F)F)s1 ZINC000731003624 1076708143 /nfs/dbraw/zinc/70/81/43/1076708143.db2.gz KUHPPLKDBQPEFH-UHFFFAOYSA-N -2 0 418.450 1.220 20 0 HDADRL Cc1cc(C(=O)N[C@@H](C(=O)[O-])[C@H]2CCCOC2)ccc1[N-]S(=O)(=O)C(F)(F)F ZINC000762237631 939072953 /nfs/dbraw/zinc/07/29/53/939072953.db2.gz LNYUVELHESYZFK-WCQYABFASA-N -2 0 424.397 1.866 20 0 HDADRL COc1ccc(NC(C)=O)cc1S(=O)(=O)[N-]c1cc2c(cc1C(=O)[O-])OCO2 ZINC000673900503 1073859309 /nfs/dbraw/zinc/85/93/09/1073859309.db2.gz XVDXYMDKJPTWKU-UHFFFAOYSA-N -2 0 408.388 1.881 20 0 HDADRL CN(C)C(=O)Cn1ccc([N-]S(=O)(=O)c2cc(C(=O)[O-])cc(Cl)c2Cl)n1 ZINC000731339900 1075308936 /nfs/dbraw/zinc/30/89/36/1075308936.db2.gz FMDRBWNLEQXQQL-UHFFFAOYSA-N -2 0 421.262 1.777 20 0 HDADRL [NH3+]Cc1nc(=O)[n-]n1-c1c2c(OP(=O)([O-])[O-])c[nH]c2ccc1Br ZINC001168761885 1075690151 /nfs/dbraw/zinc/69/01/51/1075690151.db2.gz YPWNFAQTXUITDG-UHFFFAOYSA-N -2 0 404.117 1.147 20 0 HDADRL Cc1cc(NS(=O)(=O)c2ccc(N3C[C@@H](C(=O)[O-])CC3=O)cc2)cc(C(=O)[O-])c1 ZINC000507594961 1075978801 /nfs/dbraw/zinc/97/88/01/1075978801.db2.gz FRRIQLHBIWRIIP-ZDUSSCGKSA-N -2 0 418.427 1.932 20 0 HDADRL O=C([O-])[C@@]1(NC(=O)Cc2ccc([N-]S(=O)(=O)c3cccs3)cc2)CCOC1 ZINC000538471860 939274423 /nfs/dbraw/zinc/27/44/23/939274423.db2.gz FRUKIWQETRSXTG-QGZVFWFLSA-N -2 0 410.473 1.451 20 0 HDADRL COc1cc(C(=O)[O-])cc([N-]S(=O)(=O)c2sc(NC(C)=O)nc2C)c1OC ZINC000674334166 1074283008 /nfs/dbraw/zinc/28/30/08/1074283008.db2.gz MIMWNPWAEBDUGX-UHFFFAOYSA-N -2 0 415.449 1.926 20 0 HDADRL CS(=O)(=O)N1CCc2c1cccc2[N-]S(=O)(=O)c1cc(C(=O)[O-])cs1 ZINC000543665917 1075479420 /nfs/dbraw/zinc/47/94/20/1075479420.db2.gz PWFXWPWCOWXQPH-UHFFFAOYSA-N -2 0 402.475 1.569 20 0 HDADRL CCn1cc(S(=O)(=O)[N-]c2ccc(F)c(S(=O)(=O)N(C)C)c2)cc1C(=O)[O-] ZINC000507594822 1075978686 /nfs/dbraw/zinc/97/86/86/1075978686.db2.gz FIHAUEVFEZHBDK-UHFFFAOYSA-N -2 0 419.456 1.396 20 0 HDADRL COc1cc(F)c(S(=O)(=O)[N-]c2cc(C(=O)[O-])cc(S(C)(=O)=O)c2)c(F)c1 ZINC000673884932 1073856687 /nfs/dbraw/zinc/85/66/87/1073856687.db2.gz FBMIWUVQJAHVGF-UHFFFAOYSA-N -2 0 421.399 1.876 20 0 HDADRL CC(C)(C)c1cc([N-]S(=O)(=O)c2ccc(N3C[C@H](C(=O)[O-])CC3=O)cc2)n[nH]1 ZINC000674763995 1074558477 /nfs/dbraw/zinc/55/84/77/1074558477.db2.gz POTPXVUBZFXSEI-LLVKDONJSA-N -2 0 406.464 1.946 20 0 HDADRL CC(C)(C)c1cc([N-]S(=O)(=O)c2ccc(N3C[C@@H](C(=O)[O-])CC3=O)cc2)n[nH]1 ZINC000674763996 1074558574 /nfs/dbraw/zinc/55/85/74/1074558574.db2.gz POTPXVUBZFXSEI-NSHDSACASA-N -2 0 406.464 1.946 20 0 HDADRL CS(=O)(=O)N1CCc2c1cccc2[N-]S(=O)(=O)c1ccc(C(=O)[O-])cc1F ZINC000543666076 1075477987 /nfs/dbraw/zinc/47/79/87/1075477987.db2.gz YMHXZXYVZBDWAH-UHFFFAOYSA-N -2 0 414.436 1.647 20 0 HDADRL COC(=O)c1c(C)[nH]nc1S(=O)(=O)[N-]c1c(OC)ccc(Cl)c1C(=O)[O-] ZINC000732045239 1075594315 /nfs/dbraw/zinc/59/43/15/1075594315.db2.gz FTHAFYQDZUOMDT-UHFFFAOYSA-N -2 0 403.800 1.666 20 0 HDADRL COC(=O)c1c(C)[nH]nc1S(=O)(=O)[N-]c1cc2c(cc1C(=O)[O-])OCCCO2 ZINC000732045103 1075594386 /nfs/dbraw/zinc/59/43/86/1075594386.db2.gz BZAKEAPWGWAFPK-UHFFFAOYSA-N -2 0 411.392 1.165 20 0 HDADRL CCOC(=O)c1c(F)cccc1[N-]S(=O)(=O)c1ccc(C(=O)NCC(=O)[O-])cc1 ZINC000611443906 1075935622 /nfs/dbraw/zinc/93/56/22/1075935622.db2.gz JHGPNZGKRXESBG-UHFFFAOYSA-N -2 0 424.406 1.618 20 0 HDADRL CCn1cc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)NC(C)C)cc2)cc1C(=O)[O-] ZINC000533604483 1076244021 /nfs/dbraw/zinc/24/40/21/1076244021.db2.gz SIJDXCCJVHSVLQ-UHFFFAOYSA-N -2 0 415.493 1.694 20 0 HDADRL COC(=O)c1c(F)cc([N-]S(=O)(=O)c2cc(C(=O)[O-])cc(C(=O)[O-])c2)cc1F ZINC000509384378 1075377577 /nfs/dbraw/zinc/37/75/77/1075377577.db2.gz LWMRZCRQKOAHOU-UHFFFAOYSA-N -3 0 415.326 1.949 20 0 HDADRL COc1ccc([N-]S(=O)(=O)c2cc(NC(=O)c3cc(=O)[nH][n-]3)ccc2OC)cc1 ZINC000731867394 1075559356 /nfs/dbraw/zinc/55/93/56/1075559356.db2.gz IVIDMBRPOKEUDS-UHFFFAOYSA-N -2 0 418.431 1.319 20 0 HDADRL Cc1cc([N-]S(=O)(=O)c2ccccc2S(=O)(=O)NC2CC2)cc(C(=O)[O-])c1 ZINC000507647676 1075979197 /nfs/dbraw/zinc/97/91/97/1075979197.db2.gz CCIRPKUZQFJVHK-UHFFFAOYSA-N -2 0 410.473 1.935 20 0 HDADRL CC(=O)Nc1nc(C)c(S(=O)(=O)[N-]c2cc3c(c(C(=O)[O-])c2)OCCO3)s1 ZINC000674232493 1074237169 /nfs/dbraw/zinc/23/71/69/1074237169.db2.gz BNLWCQRGWSTNRH-UHFFFAOYSA-N -2 0 413.433 1.680 20 0 HDADRL O=C([O-])C[C@@H]1COCCN1C(=O)c1cccc([N-]S(=O)(=O)c2cccs2)c1 ZINC000675094383 1074706684 /nfs/dbraw/zinc/70/66/84/1074706684.db2.gz FLKJZQSJNWSEEN-CQSZACIVSA-N -2 0 410.473 1.865 20 0 HDADRL COc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)N2CCO[C@H](C(=O)[O-])C2)cc1 ZINC000676215437 1075440251 /nfs/dbraw/zinc/44/02/51/1075440251.db2.gz PTUJEDYCGUEJJR-KRWDZBQOSA-N -2 0 420.443 1.422 20 0 HDADRL Cc1c([N-]S(=O)(=O)c2cc(C(=O)[O-])cs2)ccc(F)c1N1C(=O)CNC1=O ZINC000509393425 1075457716 /nfs/dbraw/zinc/45/77/16/1075457716.db2.gz ZAOSZLBPDBYMJX-UHFFFAOYSA-N -2 0 413.408 1.751 20 0 HDADRL O=C([O-])[C@]1(NC(=O)Cc2ccc([N-]S(=O)(=O)c3cccs3)cc2)CCOC1 ZINC000538471859 939274405 /nfs/dbraw/zinc/27/44/05/939274405.db2.gz FRUKIWQETRSXTG-KRWDZBQOSA-N -2 0 410.473 1.451 20 0 HDADRL C[C@@H](NC(=O)c1ccccc1OCc1ccccc1C(=O)N[C@@H](C)C(=O)[O-])C(=O)[O-] ZINC000676010983 1075323829 /nfs/dbraw/zinc/32/38/29/1075323829.db2.gz KRIHSCWNCMBPSY-QWHCGFSZSA-N -2 0 414.414 1.671 20 0 HDADRL O=C(c1cccc([N-]S(=O)(=O)c2cccs2)c1)N1CCO[C@@H](c2nnn[n-]2)C1 ZINC000731854959 1075537956 /nfs/dbraw/zinc/53/79/56/1075537956.db2.gz MVTZAGUMIAJTSC-CYBMUJFWSA-N -2 0 420.476 1.276 20 0 HDADRL CCOC(=O)c1cc([N-]S(=O)(=O)c2cc(Br)cc(C(=O)[O-])c2)[nH]n1 ZINC000547302014 1075566749 /nfs/dbraw/zinc/56/67/49/1075566749.db2.gz NOVBONBDUBZPGB-UHFFFAOYSA-N -2 0 418.225 1.848 20 0 HDADRL O=C([O-])CC[C@@H](NS(=O)(=O)c1c(Cl)cccc1Br)C(=O)[O-] ZINC000313885955 1075685571 /nfs/dbraw/zinc/68/55/71/1075685571.db2.gz MLEONZXFKZXENS-MRVPVSSYSA-N -2 0 400.634 1.699 20 0 HDADRL O=C([O-])CCCOc1ccc(S(=O)(=O)[N-]c2cnn(CCO)c2)cc1Cl ZINC000625080694 1073476858 /nfs/dbraw/zinc/47/68/58/1073476858.db2.gz QUBLVGHOSBRJPR-UHFFFAOYSA-N -2 0 403.844 1.573 20 0 HDADRL COc1cc(C(=O)[O-])c([N-]S(=O)(=O)c2cccc3c2OCO3)c(OC)c1OC ZINC000509102205 1073528034 /nfs/dbraw/zinc/52/80/34/1073528034.db2.gz DFYUEYGMOLZBDB-UHFFFAOYSA-N -2 0 411.388 1.940 20 0 HDADRL CS(=O)(=O)N1CCc2c1cccc2NS(=O)(=O)c1ccc(C(=O)[O-])c(F)c1 ZINC000543650235 1075283427 /nfs/dbraw/zinc/28/34/27/1075283427.db2.gz BLYGLOMWNUJNNS-UHFFFAOYSA-N -2 0 414.436 1.647 20 0 HDADRL CCn1cc(S(=O)(=O)[N-]c2ccc(F)c(S(=O)(=O)NC)c2)cc1C(=O)[O-] ZINC000507613980 1075979094 /nfs/dbraw/zinc/97/90/94/1075979094.db2.gz APQBLGFEJIQCAE-UHFFFAOYSA-N -2 0 405.429 1.054 20 0 HDADRL Cc1c(Br)cc(S(=O)(=O)[N-]c2cnn(CCO)c2)cc1C(=O)[O-] ZINC000673981427 1073973855 /nfs/dbraw/zinc/97/38/55/1073973855.db2.gz JWWHVTBUAODNJD-UHFFFAOYSA-N -2 0 404.242 1.445 20 0 HDADRL Cc1c(Br)cc(C(=O)[O-])cc1S(=O)(=O)[N-]c1cnn(CCO)c1 ZINC000675628553 1075243270 /nfs/dbraw/zinc/24/32/70/1075243270.db2.gz DIUQNHIWPYUZDR-UHFFFAOYSA-N -2 0 404.242 1.445 20 0 HDADRL NS(=O)(=O)c1cc(NS(=O)(=O)c2ccc(C(=O)[O-])c(F)c2)ccc1Cl ZINC000676076256 1075344298 /nfs/dbraw/zinc/34/42/98/1075344298.db2.gz UVKXSGFCOMRADR-UHFFFAOYSA-N -2 0 408.816 1.626 20 0 HDADRL CS(=O)(=O)N1CCc2c1cccc2[N-]S(=O)(=O)c1cc(C(=O)[O-])ccc1O ZINC000543662302 1075432339 /nfs/dbraw/zinc/43/23/39/1075432339.db2.gz KEIDKIMEPBBBLH-UHFFFAOYSA-N -2 0 412.445 1.213 20 0 HDADRL O=C(NCc1nnn[n-]1)c1ccc2c(c1)[n-]c(=S)n(CCc1ccccc1)c2=O ZINC000732157969 1075639889 /nfs/dbraw/zinc/63/98/89/1075639889.db2.gz NGRIJYQLYIAVCE-UHFFFAOYSA-N -2 0 407.459 1.371 20 0 HDADRL COC(=O)Cn1ccc([N-]S(=O)(=O)c2ccc(Br)c(C(=O)[O-])c2)n1 ZINC000727670642 1076205386 /nfs/dbraw/zinc/20/53/86/1076205386.db2.gz CCUQWODFVARXQI-UHFFFAOYSA-N -2 0 418.225 1.318 20 0 HDADRL Cc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]N1C(=O)N[C@@](C)(c2ccccc2)C1=O ZINC000731053151 1076719446 /nfs/dbraw/zinc/71/94/46/1076719446.db2.gz HNFFYUHSGGONBZ-SFHVURJKSA-N -2 0 403.416 1.354 20 0 HDADRL COc1ccc(-c2nc(NC(=O)c3cc(C)c4c(=O)[n-]c(=O)nc-4[n-]3)n[nH]2)cc1OC ZINC000673673906 1073629933 /nfs/dbraw/zinc/62/99/33/1073629933.db2.gz TVGWCWJWQJIWJO-UHFFFAOYSA-N -2 0 423.389 1.799 20 0 HDADRL COCCOc1ccccc1[N-]S(=O)(=O)c1cc2c(c(C(=O)[O-])c1)OCCO2 ZINC000057125970 1073793456 /nfs/dbraw/zinc/79/34/56/1073793456.db2.gz NGEBIRUABGSKIM-UHFFFAOYSA-N -2 0 409.416 1.982 20 0 HDADRL CC(C)c1cccc(-n2cc([O-])c(C(=O)Nc3nnc([N-]S(C)(=O)=O)s3)n2)c1 ZINC000469572722 1074675802 /nfs/dbraw/zinc/67/58/02/1074675802.db2.gz MRYIFCHZYCGMNG-UHFFFAOYSA-N -2 0 422.492 2.177 20 0 HDADRL CCS(=O)(=O)c1ccc(C(=O)[O-])c([N-]S(=O)(=O)c2cccc3c2OCO3)c1 ZINC000509377083 1075322384 /nfs/dbraw/zinc/32/23/84/1075322384.db2.gz FPBCOTOUZYFWSS-UHFFFAOYSA-N -2 0 413.429 1.708 20 0 HDADRL Cc1[nH]nc(C(=O)N2CCN(C(=O)c3n[nH]c(C)c3[O-])C3(CCCCC3)C2)c1[O-] ZINC000676707767 1075656572 /nfs/dbraw/zinc/65/65/72/1075656572.db2.gz IVWHXGMFEHRFEG-UHFFFAOYSA-N -2 0 402.455 1.462 20 0 HDADRL 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