smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCNC(=O)c1ccc([N-]S(=O)(=O)c2ccc(C)c(C(=O)[O-])c2)cc1 ZINC000042795450 540079047 /nfs/dbraw/zinc/07/90/47/540079047.db2.gz ODYWQQPCSPHSHN-UHFFFAOYSA-N -2 1 362.407 2.244 20 0 FEADML CCc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccc(C(=O)NC)cc1 ZINC000045946038 540235051 /nfs/dbraw/zinc/23/50/51/540235051.db2.gz XJVTZXGRXYESCB-UHFFFAOYSA-N -2 1 362.407 2.108 20 0 FEADML O=C([O-])c1cc(F)ccc1[N-]S(=O)(=O)c1ccc2c(c1)OCCCO2 ZINC000047030383 540286473 /nfs/dbraw/zinc/28/64/73/540286473.db2.gz RRECDQUVBUZWMC-UHFFFAOYSA-N -2 1 367.354 2.486 20 0 FEADML CNC(=O)c1ccc(S(=O)(=O)[N-]c2ccc(C(=O)[O-])c(Cl)c2)cc1 ZINC000057178011 540776186 /nfs/dbraw/zinc/77/61/86/540776186.db2.gz YYPWVOCYBPOXQG-UHFFFAOYSA-N -2 1 368.798 2.199 20 0 FEADML Cc1cc(C(=O)N2CCC(c3ccsc3)CC2)[n-]c2nc(=O)[n-]c(=O)c1-2 ZINC000188001807 328059354 /nfs/dbraw/zinc/05/93/54/328059354.db2.gz JZQZDYXWCOTDTL-UHFFFAOYSA-N -2 1 370.434 2.413 20 0 FEADML O=C([O-])Cc1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 ZINC000013059015 324373131 /nfs/dbraw/zinc/37/31/31/324373131.db2.gz HWHGIVUAPSCSRM-UHFFFAOYSA-N -2 1 363.391 2.276 20 0 FEADML Cc1cc(C(=O)NC[C@@H](C)c2ccc(F)cc2F)[n-]c2nc(=O)[n-]c(=O)c1-2 ZINC000173437514 327256874 /nfs/dbraw/zinc/25/68/74/327256874.db2.gz JWUKYWONVFCBNO-SECBINFHSA-N -2 1 374.347 2.144 20 0 FEADML O=C([O-])c1cc(S(=O)(=O)[N-]c2ccc(O[C@H]3CCOC3)cc2)cs1 ZINC000265732449 329154604 /nfs/dbraw/zinc/15/46/04/329154604.db2.gz SCTUNUCLSWFYGQ-LBPRGKRZSA-N -2 1 369.420 2.415 20 0 FEADML CCSCC[C@H](C)N(C)C(=O)c1cc(C)c2c(=O)[n-]c(=O)nc-2[n-]1 ZINC000266929224 329273733 /nfs/dbraw/zinc/27/37/33/329273733.db2.gz RVKGACACGLXAPL-JTQLQIEISA-N -2 1 350.444 2.348 20 0 FEADML O=C([O-])CCCC[N-]S(=O)(=O)c1cc(Br)c(F)cc1F ZINC000274955098 329996405 /nfs/dbraw/zinc/99/64/05/329996405.db2.gz TZYOOFVIXCOACZ-UHFFFAOYSA-N -2 1 372.187 2.261 20 0 FEADML COc1ccc(S(=O)(=O)[N-]c2ccccc2[N-]S(C)(=O)=O)c(F)c1 ZINC000480212076 561205064 /nfs/dbraw/zinc/20/50/64/561205064.db2.gz FNWJEFSOZPWLDB-UHFFFAOYSA-N -2 1 374.415 2.007 20 0 FEADML Cc1ccc2c(c1)[C@@H](NC(=O)c1cc(C)c3c(=O)[n-]c(=O)nc-3[n-]1)CCC2 ZINC000179597812 546984256 /nfs/dbraw/zinc/98/42/56/546984256.db2.gz SBHUTFZBJLWDFR-AWEZNQCLSA-N -2 1 364.405 2.448 20 0 FEADML CCCCO[C@@H]1C[C@H](NC(=O)c2cc(C)c3c(=O)[n-]c(=O)nc-3[n-]2)C1(C)C ZINC000482406302 561253603 /nfs/dbraw/zinc/25/36/03/561253603.db2.gz QKCCSEHBQHRCGK-QWHCGFSZSA-N -2 1 374.441 2.458 20 0 FEADML COCCN(C(=O)c1cc(C)c2c(=O)[n-]c(=O)nc-2[n-]1)[C@H]1CC[C@@H](C)C1 ZINC000482679930 561258426 /nfs/dbraw/zinc/25/84/26/561258426.db2.gz YOAOXHGDQQAJKE-PWSUYJOCSA-N -2 1 360.414 2.022 20 0 FEADML O=C([O-])c1c(F)cccc1[N-]S(=O)(=O)c1ccc2[nH]c(=O)ccc2c1 ZINC000484498093 561298636 /nfs/dbraw/zinc/29/86/36/561298636.db2.gz HGZZRXWSBMTVLU-UHFFFAOYSA-N -2 1 362.338 2.166 20 0 FEADML O=C([O-])CCC[N-]S(=O)(=O)c1c(Cl)cc(F)cc1Br ZINC000262463785 549821845 /nfs/dbraw/zinc/82/18/45/549821845.db2.gz SSGNCZAJGJHLKH-UHFFFAOYSA-N -2 1 374.615 2.385 20 0 FEADML Cc1nc(-c2cccnc2)[n-]c(=O)c1CCC(=O)N[C@H](CC(C)C)C(=O)[O-] ZINC000262691128 549839685 /nfs/dbraw/zinc/83/96/85/549839685.db2.gz WCCSOOXKXMGRFP-OAHLLOKOSA-N -2 1 372.425 2.101 20 0 FEADML Cc1cc(C(=O)N2CCC[C@H]2[C@H]2CCCCC2=O)[n-]c2nc(=O)[n-]c(=O)c1-2 ZINC000268652248 550099471 /nfs/dbraw/zinc/09/94/71/550099471.db2.gz PBAYUHLNJKOCSK-YPMHNXCESA-N -2 1 370.409 2.108 20 0 FEADML CCc1ccc([C@@H](COC)[N-]S(=O)(=O)c2cc(C(=O)[O-])cs2)o1 ZINC000273719648 550509234 /nfs/dbraw/zinc/50/92/34/550509234.db2.gz QHKPSIFTKLKJAD-LLVKDONJSA-N -2 1 359.425 2.268 20 0 FEADML O=C([O-])[C@@H]1CCC[C@@H]1C[N-]S(=O)(=O)c1c(Cl)ccnc1Cl ZINC000297019503 553242978 /nfs/dbraw/zinc/24/29/78/553242978.db2.gz SGIUIHFUYHNPHS-HTQZYQBOSA-N -2 1 353.227 2.168 20 0 FEADML CCOc1ccc([N-]S(=O)(=O)c2csc(C(=O)[O-])c2)cc1CO ZINC000320629584 553765415 /nfs/dbraw/zinc/76/54/15/553765415.db2.gz YOPSDJRVIZURTC-UHFFFAOYSA-N -2 1 357.409 2.138 20 0 FEADML Cc1cc(S(=O)(=O)[N-]c2ccc(Cl)c(C(N)=O)c2)ccc1C(=O)[O-] ZINC000326582443 553781612 /nfs/dbraw/zinc/78/16/12/553781612.db2.gz BGBBIUXKBYGHNX-UHFFFAOYSA-N -2 1 368.798 2.246 20 0 FEADML COCCOc1cccc([N-]S(=O)(=O)c2ccc(CC(=O)[O-])cc2)c1 ZINC000327392981 553788364 /nfs/dbraw/zinc/78/83/64/553788364.db2.gz SCOXCEATLQRYPK-UHFFFAOYSA-N -2 1 365.407 2.140 20 0 FEADML COc1ccc([N-]S(=O)(=O)c2cc(F)cc(C(=O)[O-])c2)c(C(=O)[O-])c1 ZINC000507613940 561735155 /nfs/dbraw/zinc/73/51/55/561735155.db2.gz UHPCZZNPPIBYMZ-UHFFFAOYSA-N -3 1 369.326 2.032 20 0 FEADML Cc1nc(-c2cccc([N-]S(=O)(=O)c3ccc(CC(=O)[O-])cc3)c2)no1 ZINC000364407398 555307453 /nfs/dbraw/zinc/30/74/53/555307453.db2.gz VVZXPIZCNONUTB-UHFFFAOYSA-N -2 1 373.390 2.473 20 0 FEADML CN1CCCc2ccc(S(=O)(=O)[N-]c3cccc(CC(=O)[O-])c3)cc21 ZINC000364408486 555307925 /nfs/dbraw/zinc/30/79/25/555307925.db2.gz FEWYCVHJVLAJNC-UHFFFAOYSA-N -2 1 360.435 2.497 20 0 FEADML O=C([O-])Cc1cccc(S(=O)(=O)[N-]c2cccc(OCCF)c2)c1 ZINC000515931443 562025864 /nfs/dbraw/zinc/02/58/64/562025864.db2.gz DGFLZJLTQCOLDA-UHFFFAOYSA-N -2 1 353.371 2.463 20 0 FEADML O=C([O-])CSCC[N-]S(=O)(=O)c1ccc(Cl)c(F)c1Cl ZINC000389458610 558609073 /nfs/dbraw/zinc/60/90/73/558609073.db2.gz AIJDLTGGKULCRA-UHFFFAOYSA-N -2 1 362.231 2.229 20 0 FEADML Cc1c([N-]S(=O)(=O)c2cc(Cl)cc(C(N)=O)c2)cccc1C(=O)[O-] ZINC000410369260 558753665 /nfs/dbraw/zinc/75/36/65/558753665.db2.gz DBBBWKLMQMBKDR-UHFFFAOYSA-N -2 1 368.798 2.246 20 0 FEADML COC(=O)c1c(F)cccc1S(=O)(=O)[N-]c1cccc(C(=O)[O-])c1F ZINC000427329519 559753554 /nfs/dbraw/zinc/75/35/54/559753554.db2.gz ICODSWTWSLQVMG-UHFFFAOYSA-N -2 1 371.317 2.250 20 0 FEADML CCOC(=O)c1cnc(C(C)=Cc2cccc(OCC(=O)[O-])c2)[n-]c1=O ZINC000432698457 559863130 /nfs/dbraw/zinc/86/31/30/559863130.db2.gz UYKYYGWFMYXUEI-XFFZJAGNSA-N -2 1 358.350 2.383 20 0 FEADML CCn1ncc2ccc(NS(=O)(=O)c3cc(C(=O)[O-])ccc3[O-])cc21 ZINC000433527113 559883681 /nfs/dbraw/zinc/88/36/81/559883681.db2.gz YQQIGKJQYJGJMA-UHFFFAOYSA-N -2 1 361.379 2.261 20 0 FEADML Cc1cc(C(=O)N(C)[C@@H](C)c2cccc(O)c2)[n-]c2nc(=O)[n-]c(=O)c1-2 ZINC000433913374 559890325 /nfs/dbraw/zinc/89/03/25/559890325.db2.gz CTRVIKYYPFNNHJ-JTQLQIEISA-N -2 1 354.366 2.283 20 0 FEADML Cc1ccc(-c2cc([N-]S(=O)(=O)c3cc(C(=O)[O-])ccc3O)[nH]n2)o1 ZINC000446621331 560148733 /nfs/dbraw/zinc/14/87/33/560148733.db2.gz BVIZXDDMTUGMPL-UHFFFAOYSA-N -2 1 363.351 2.183 20 0 FEADML Cc1ccc([N-]S(=O)(=O)c2ccc(C(=O)[O-])c(F)c2)c(C(=O)[O-])c1 ZINC000462080133 560795735 /nfs/dbraw/zinc/79/57/35/560795735.db2.gz JPZCBVJCERNNHY-UHFFFAOYSA-N -3 1 353.327 2.331 20 0 FEADML O=C([O-])c1cccc([N-]S(=O)(=O)c2cc3c4c(c2)CCCN4C(=O)C3)c1 ZINC000462363952 560807660 /nfs/dbraw/zinc/80/76/60/560807660.db2.gz FEJPQOAMNOKMHX-UHFFFAOYSA-N -2 1 372.402 2.021 20 0 FEADML COCCc1ccccc1NS(=O)(=O)c1cc(C(=O)[O-])ccc1[O-] ZINC000466424847 560886792 /nfs/dbraw/zinc/88/67/92/560886792.db2.gz HHALGQXBVGPCRF-UHFFFAOYSA-N -2 1 351.380 2.080 20 0 FEADML Cc1oc(C(=O)[O-])cc1S(=O)(=O)Nc1ccc2c(C(=O)[O-])c[nH]c2c1 ZINC000467745375 560916318 /nfs/dbraw/zinc/91/63/18/560916318.db2.gz JVDBGLYJOYTDCW-UHFFFAOYSA-N -2 1 364.335 2.267 20 0 FEADML CC(C)(C)[N-]S(=O)(=O)c1ccc(C(=O)Nc2ccccc2C(=O)[O-])o1 ZINC000681680807 598180818 /nfs/dbraw/zinc/18/08/18/598180818.db2.gz ZCRQCPOJOIJWCW-UHFFFAOYSA-N -2 1 366.395 2.307 20 0 FEADML Cc1cc(C(=O)[O-])cc(S(=O)(=O)[N-]c2ccc3c(c2)C(=O)OC3)c1C ZINC000808125657 674443098 /nfs/dbraw/zinc/44/30/98/674443098.db2.gz JNELRXCJIRRNQU-UHFFFAOYSA-N -2 1 361.375 2.473 20 0 FEADML O=C([O-])COc1cccc([N-]S(=O)(=O)c2cccc3ncccc32)c1 ZINC000328338727 599813336 /nfs/dbraw/zinc/81/33/36/599813336.db2.gz VMPREMFGDNSQRA-UHFFFAOYSA-N -2 1 358.375 2.499 20 0 FEADML CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(CCC(=O)[O-])cc2)cc1 ZINC000008833710 599852110 /nfs/dbraw/zinc/85/21/10/599852110.db2.gz JUAALRWYRJVGMK-UHFFFAOYSA-N -2 1 362.407 2.463 20 0 FEADML Cc1c(C(=O)[O-])cccc1S(=O)(=O)[N-]c1ccc(N2CCCC2)nc1 ZINC000327458229 599965512 /nfs/dbraw/zinc/96/55/12/599965512.db2.gz VZNGNGUNCVNOAG-UHFFFAOYSA-N -2 1 361.423 2.489 20 0 FEADML O=C([O-])[C@H](C[N-]S(=O)(=O)c1cc(F)ccc1F)Cc1cccc(F)c1 ZINC000739502396 599979559 /nfs/dbraw/zinc/97/95/59/599979559.db2.gz PQXNBLZZHVBADN-NSHDSACASA-N -2 1 373.352 2.326 20 0 FEADML CC(=O)N(C)c1ccc([N-]S(=O)(=O)c2cc(F)ccc2C(=O)[O-])cc1 ZINC000736124403 600097049 /nfs/dbraw/zinc/09/70/49/600097049.db2.gz VHIWSOLVLQKJQC-UHFFFAOYSA-N -2 1 366.370 2.307 20 0 FEADML O=C([O-])[C@@H]1CC12CCN(C(=O)c1cc(Br)ccc1[O-])CC2 ZINC000405492656 600319425 /nfs/dbraw/zinc/31/94/25/600319425.db2.gz OYPYMEFHVVCVIH-NSHDSACASA-N -2 1 354.200 2.482 20 0 FEADML O=C([O-])[C@H](NC(=O)c1n[n-]c2ccccc2c1=O)c1cc(F)ccc1F ZINC000739374155 600485532 /nfs/dbraw/zinc/48/55/32/600485532.db2.gz SHEOTBLUZHDONE-CYBMUJFWSA-N -2 1 359.288 2.169 20 0 FEADML CC[C@H]1CCC[C@@H](NC(=O)c2ccc(-n3[n-]c(CC(=O)[O-])cc3=O)cc2)C1 ZINC000736942078 600700970 /nfs/dbraw/zinc/70/09/70/600700970.db2.gz SVIRHXOBZADEMR-DZGCQCFKSA-N -2 1 371.437 2.491 20 0 FEADML CNC(=O)c1cccc([N-]S(=O)(=O)c2cc(Cl)cc(C(=O)[O-])c2)c1 ZINC000737553141 600887018 /nfs/dbraw/zinc/88/70/18/600887018.db2.gz URIRGQHGSKJXAM-UHFFFAOYSA-N -2 1 368.798 2.199 20 0 FEADML O=C([O-])c1cccc(NS(=O)(=O)c2ccc(F)c(C(=O)[O-])c2F)c1 ZINC000740227767 601120758 /nfs/dbraw/zinc/12/07/58/601120758.db2.gz WSORHZJNOJXSPM-UHFFFAOYSA-N -2 1 357.290 2.162 20 0 FEADML CCC1CCC([N-]S(=O)(=O)c2cccc(F)c2[N+](=O)[O-])(C(=O)[O-])CC1 ZINC000326918704 601260281 /nfs/dbraw/zinc/26/02/81/601260281.db2.gz HWVIJMKVEBHMBM-UHFFFAOYSA-N -2 1 374.390 2.436 20 0 FEADML CN(C)C(=O)c1cccc([N-]S(=O)(=O)c2ccc(/C=C\C(=O)[O-])cc2)c1 ZINC000830574975 601320306 /nfs/dbraw/zinc/32/03/06/601320306.db2.gz HSIQNFINWNKMDD-FLIBITNWSA-N -2 1 374.418 2.287 20 0 FEADML C[S@@](=O)c1cccc([N-]S(=O)(=O)c2ccc(F)c(C(=O)[O-])c2)c1 ZINC000731901817 601331248 /nfs/dbraw/zinc/33/12/48/601331248.db2.gz FKCSPHCCQVCUDH-JOCHJYFZSA-N -2 1 357.384 2.062 20 0 FEADML Cc1ccc(NS(=O)(=O)c2ccc(Cl)nc2C(=O)[O-])cc1C(=O)[O-] ZINC000832950722 601485309 /nfs/dbraw/zinc/48/53/09/601485309.db2.gz XGQWWICBNBJAAP-UHFFFAOYSA-N 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CC(C)CC(=O)[N-][N-]S(=O)(=O)c1ccc(OC(F)F)c(Cl)c1 ZINC000032588075 670130314 /nfs/dbraw/zinc/13/03/14/670130314.db2.gz KDWXDSKETLEPLE-UHFFFAOYSA-N -2 1 356.778 2.297 20 0 FEADML O=C(N[N-]S(=O)(=O)c1ccccc1Cl)c1ccc(Cl)cc1[O-] ZINC000055665006 670353657 /nfs/dbraw/zinc/35/36/57/670353657.db2.gz QAQWHIKRYNOXCT-UHFFFAOYSA-N -2 1 361.206 2.322 20 0 FEADML CO[C@H](CC(C)C)CS(=O)(=O)[N-]c1cc(F)c(C(=O)[O-])c(F)c1 ZINC000817352590 675124031 /nfs/dbraw/zinc/12/40/31/675124031.db2.gz JUYWNPINEUBNQD-SNVBAGLBSA-N -2 1 351.371 2.466 20 0 FEADML Cc1noc([C@@H](C)[N-]S(=O)(=O)c2cc(Cl)cc(C(=O)[O-])c2C)n1 ZINC000580781537 671833143 /nfs/dbraw/zinc/83/31/43/671833143.db2.gz UFUZLHCNNNECNN-SSDOTTSWSA-N -2 1 359.791 2.078 20 0 FEADML CS[C@@H]1CC[C@H]([N-]S(=O)(=O)c2cc(C(=O)[O-])cc(F)c2F)C1 ZINC000318821450 673035928 /nfs/dbraw/zinc/03/59/28/673035928.db2.gz KCJABRCBWBJVPQ-DTWKUNHWSA-N -2 1 351.396 2.225 20 0 FEADML CSC1(C[N-]S(=O)(=O)c2cc(C(=O)[O-])cc(F)c2F)CCC1 ZINC000318872495 673035950 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691847953 /nfs/dbraw/zinc/84/79/53/691847953.db2.gz GHSIOGCEJRKHIY-QGZVFWFLSA-N -2 1 371.817 2.398 20 0 FEADML COc1ccc(C(=O)[O-])cc1S(=O)(=O)Nc1ccc(C)cc1C(=O)[O-] ZINC000067659981 541496702 /nfs/dbraw/zinc/49/67/02/541496702.db2.gz ANTJJVGIBMSKLI-UHFFFAOYSA-N -2 1 365.363 2.201 20 0 FEADML Cc1cc(C(=O)N(C)C[C@H](C)c2ccccc2)[n-]c2nc(=O)[n-]c(=O)c1-2 ZINC000073307897 541941841 /nfs/dbraw/zinc/94/18/41/541941841.db2.gz OKCKJWSOCCYDRB-LBPRGKRZSA-N -2 1 352.394 2.208 20 0 FEADML Cc1cc(C(=O)N2C[C@@H](C)[C@H]2c2ccccc2)[n-]c2nc(=O)[n-]c(=O)c1-2 ZINC000074174876 542048696 /nfs/dbraw/zinc/04/86/96/542048696.db2.gz SPMGTHOTBLHDPL-ABAIWWIYSA-N -2 1 350.378 2.165 20 0 FEADML CC[C@H](C[N-]S(=O)(=O)c1sccc1Br)CC(=O)[O-] ZINC000147371108 544445690 /nfs/dbraw/zinc/44/56/90/544445690.db2.gz FERXRZZCNVRXTE-ZETCQYMHSA-N -2 1 356.263 2.290 20 0 FEADML Cc1cc(C(=O)N(C)Cc2ccc(Cl)s2)[n-]c2nc(=O)[n-]c(=O)c1-2 ZINC000151543593 544554275 /nfs/dbraw/zinc/55/42/75/544554275.db2.gz UVFGZUDWEQXVRJ-UHFFFAOYSA-N -2 1 364.814 2.319 20 0 FEADML Cc1nc(C(C)(C)C)[n-]c(=O)c1C(=O)NC[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000190953990 328241814 /nfs/dbraw/zinc/24/18/14/328241814.db2.gz FLCKPWKNIWZNPI-CQSZACIVSA-N -2 1 371.437 2.049 20 0 FEADML Cc1cc(C(=O)N(Cc2ccc(F)cc2)C2CC2)[n-]c2nc(=O)[n-]c(=O)c1-2 ZINC000172602194 327210798 /nfs/dbraw/zinc/21/07/98/327210798.db2.gz SJBZXGUSSABUQG-UHFFFAOYSA-N -2 1 368.368 2.276 20 0 FEADML Cc1cc(C(=O)N2CCC[C@H]2c2cccc(F)c2)[n-]c2nc(=O)[n-]c(=O)c1-2 ZINC000174157083 327309275 /nfs/dbraw/zinc/30/92/75/327309275.db2.gz VHTKVBKLHJUSOK-AWEZNQCLSA-N -2 1 368.368 2.449 20 0 FEADML COC[C@H]([N-]S(=O)(=O)c1c(C)oc(C)c1C(=O)[O-])c1ccc(C)o1 ZINC000273731807 329887040 /nfs/dbraw/zinc/88/70/40/329887040.db2.gz RWIPWUOQZCZDPP-NSHDSACASA-N -2 1 357.384 2.162 20 0 FEADML C[C@@H]1CCC[C@@]([N-]S(=O)(=O)c2cc(F)c(F)cc2F)(C(=O)[O-])C1 ZINC000554539089 674322666 /nfs/dbraw/zinc/32/26/66/674322666.db2.gz DYHMIAYRDZVDTM-CLAHSXSESA-N -2 1 351.346 2.416 20 0 FEADML 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