smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(-c2csc(NS(=O)(=O)c3c(C)noc3C)n2)cc1 ZINC000008036104 695579970 /nfs/dbraw/zinc/57/99/70/695579970.db2.gz HAQGJEIXPVVXRQ-UHFFFAOYSA-N 0 2 365.436 3.224 20 10 FGCDLN Cc1cc(NS(=O)(=O)c2cnn(-c3ccccc3)c2)c(C)c(C)c1O ZINC000187060412 712731615 /nfs/dbraw/zinc/73/16/15/712731615.db2.gz BDZNZDGXRUGVTE-UHFFFAOYSA-N 0 2 357.435 3.304 20 10 FGCDLN O=C1OCc2ccc(S(=O)(=O)Nc3nc(-c4ccccc4)cs3)cc21 ZINC000193708273 713496079 /nfs/dbraw/zinc/49/60/79/713496079.db2.gz ZZEIOEZOBPYIAG-UHFFFAOYSA-N 0 2 372.427 3.281 20 10 FGCDLN Cc1ccccc1-c1csc(NS(=O)(=O)c2cccc3nonc32)n1 ZINC000753918180 722918180 /nfs/dbraw/zinc/91/81/80/722918180.db2.gz HOWVSSFBRYZZMS-UHFFFAOYSA-N 0 2 372.431 3.456 20 10 FGCDLN O=S(=O)(Nc1nc(-c2ccccn2)cs1)c1cncc(Cl)c1 ZINC000754693250 722944482 /nfs/dbraw/zinc/94/44/82/722944482.db2.gz GKYUDSNTGQGQNK-UHFFFAOYSA-N 0 2 352.828 3.054 20 10 FGCDLN O=S(=O)(Nc1cc(Cl)c(O)c(Cl)c1)c1ccc2c(c1)OCO2 ZINC000758162401 722985269 /nfs/dbraw/zinc/98/52/69/722985269.db2.gz LJGBUVBBRDYGIO-UHFFFAOYSA-N 0 2 362.190 3.229 20 10 FGCDLN Cc1cc(S(=O)(=O)Nc2ccc(O)cc2OC(C)C)cnc1Cl ZINC000761995316 723204908 /nfs/dbraw/zinc/20/49/08/723204908.db2.gz LNKKAMAWMJOFII-UHFFFAOYSA-N 0 2 356.831 3.337 20 10 FGCDLN CCN(CC)C(=O)N1CCN(Cc2cc(Cl)cc(Cl)c2O)CC1 ZINC000768293971 723653137 /nfs/dbraw/zinc/65/31/37/723653137.db2.gz FSSGQKJYXPGKBE-UHFFFAOYSA-N 0 2 360.285 3.278 20 10 FGCDLN O=S(=O)(Nc1cc(Cl)c(O)cc1F)c1cnccc1C(F)(F)F ZINC000808115562 725184767 /nfs/dbraw/zinc/18/47/67/725184767.db2.gz JLVRPSLAOVISAV-UHFFFAOYSA-N 0 2 370.711 3.399 20 10 FGCDLN Cc1ncc(S(=O)(=O)Nc2nc(-c3ccc(C)cc3)c(C)s2)n1C ZINC000863433632 732963119 /nfs/dbraw/zinc/96/31/19/732963119.db2.gz CGLVELUYOBYONO-UHFFFAOYSA-N 0 2 362.480 3.270 20 10 FGCDLN COC(=O)c1sccc1S(=O)(=O)Nc1ccc(O)c(C(C)C)c1 ZINC000882798600 737493525 /nfs/dbraw/zinc/49/35/25/737493525.db2.gz VMOYUFRVQOYPAG-UHFFFAOYSA-N 0 2 355.437 3.165 20 10 FGCDLN O=[N+]([O-])c1cc(NS(=O)(=O)/C=C/c2ccccc2Cl)ccc1O ZINC000133730814 700841046 /nfs/dbraw/zinc/84/10/46/700841046.db2.gz HQAMADBJOMWAQJ-BQYQJAHWSA-N 0 2 354.771 3.366 20 10 FGCDLN CCc1cc(O)ccc1NS(=O)(=O)c1cc([N+](=O)[O-])cc(C)c1F ZINC000189426392 712794224 /nfs/dbraw/zinc/79/42/24/712794224.db2.gz NWONAJDFMRFOPE-UHFFFAOYSA-N 0 2 354.359 3.111 20 10 FGCDLN CCOC(=O)[C@H](Cc1ccccn1)NCc1cc(Cl)cc(Cl)c1O ZINC000763482246 723345466 /nfs/dbraw/zinc/34/54/66/723345466.db2.gz YCBRPTYHIBURKK-HNNXBMFYSA-N 0 2 369.248 3.358 20 10 FGCDLN C[C@H]1C[N@H+](Cc2cc(Cl)cc([N+](=O)[O-])c2[O-])CCN1CC(F)(F)F ZINC000770392735 723712961 /nfs/dbraw/zinc/71/29/61/723712961.db2.gz UZQYWTMESOZSAV-VIFPVBQESA-N 0 2 367.755 3.022 20 10 FGCDLN C[C@H]1C[N@@H+](Cc2cc(Cl)cc([N+](=O)[O-])c2[O-])CCN1CC(F)(F)F ZINC000770392735 723712962 /nfs/dbraw/zinc/71/29/62/723712962.db2.gz UZQYWTMESOZSAV-VIFPVBQESA-N 0 2 367.755 3.022 20 10 FGCDLN COc1cncc(S(=O)(=O)Nc2nc(-c3ccccc3F)cs2)c1 ZINC000799184368 723996388 /nfs/dbraw/zinc/99/63/88/723996388.db2.gz HEPYWMXRJFLBLQ-UHFFFAOYSA-N 0 2 365.411 3.154 20 10 FGCDLN COc1ccc(OC)c(S(=O)(=O)Nc2cc(Cl)c(O)cc2F)c1 ZINC000808113512 725184179 /nfs/dbraw/zinc/18/41/79/725184179.db2.gz BOTCMOSVZASPSV-UHFFFAOYSA-N 0 2 361.778 3.003 20 10 FGCDLN CC[C@@H]1CN(Cc2cc(Cl)cc(Cl)c2O)C[C@@H](C)S1(=O)=O ZINC000809725338 725263025 /nfs/dbraw/zinc/26/30/25/725263025.db2.gz PIHZOYHFBJMCGY-BXKDBHETSA-N 0 2 352.283 3.097 20 10 FGCDLN Cc1ccc(-c2nc(NS(=O)(=O)c3cn(C)nc3C)sc2C)s1 ZINC000844830909 730776589 /nfs/dbraw/zinc/77/65/89/730776589.db2.gz MHWNLWREBSGOTC-UHFFFAOYSA-N 0 2 368.509 3.331 20 10 FGCDLN COC(=O)[C@H](Cc1cncs1)NCc1cc(Cl)cc(Cl)c1O ZINC000877801741 736724300 /nfs/dbraw/zinc/72/43/00/736724300.db2.gz OFOHRWMYJHCVBW-LBPRGKRZSA-N 0 2 361.250 3.029 20 10 FGCDLN C[C@H]1CCN(Cc2cc(Cl)cc(Br)c2O)CC[S@@]1=O ZINC000894567983 742300242 /nfs/dbraw/zinc/30/02/42/742300242.db2.gz UONMHGXYOSRYFV-UGZDLDLSSA-N 0 2 366.708 3.151 20 10 FGCDLN COC(=O)c1ccc(S(=O)(=O)Nc2nc(-c3ccccc3)cs2)cc1 ZINC000007323180 695566727 /nfs/dbraw/zinc/56/67/27/695566727.db2.gz DKIUISMRARMHDG-UHFFFAOYSA-N 0 2 374.443 3.398 20 10 FGCDLN O=[N+]([O-])c1cc(S(=O)(=O)Nc2nc(-c3ccco3)cs2)cs1 ZINC000119983171 700644783 /nfs/dbraw/zinc/64/47/83/700644783.db2.gz AETCVGZZNGOTPK-UHFFFAOYSA-N 0 2 357.394 3.174 20 10 FGCDLN Cn1c(-c2ccccc2)cnc1SCC(=O)NOCc1ccccc1 ZINC000198134889 713561374 /nfs/dbraw/zinc/56/13/74/713561374.db2.gz IIYATXSOHCVAQO-UHFFFAOYSA-N 0 2 353.447 3.427 20 10 FGCDLN Cc1cnn(C)c1S(=O)(=O)Nc1nc(-c2cc3ccccc3o2)cs1 ZINC000795549596 723598007 /nfs/dbraw/zinc/59/80/07/723598007.db2.gz QMQALVRDWJAHNP-UHFFFAOYSA-N 0 2 374.447 3.399 20 10 FGCDLN O=S(=O)(Nc1nc(-c2cccnc2)cs1)c1cccnc1Cl ZINC000739381990 722532829 /nfs/dbraw/zinc/53/28/29/722532829.db2.gz IMTXWJKSTHTFTR-UHFFFAOYSA-N 0 2 352.828 3.054 20 10 FGCDLN CN(C)c1ccc(CN(C[C@H]2CCCO2)C(=O)C(F)C(F)(F)F)cc1 ZINC000764463559 723415689 /nfs/dbraw/zinc/41/56/89/723415689.db2.gz VVFZSJSBACNDDN-CABCVRRESA-N 0 2 362.367 3.161 20 10 FGCDLN CN(C)c1ccc(CN(C[C@H]2CCCO2)C(=O)[C@H](F)C(F)(F)F)cc1 ZINC000764463559 723415690 /nfs/dbraw/zinc/41/56/90/723415690.db2.gz VVFZSJSBACNDDN-CABCVRRESA-N 0 2 362.367 3.161 20 10 FGCDLN C[C@H](N[C@H](C(N)=O)c1cccc(Br)c1)c1ccc(F)cc1O ZINC000794826556 723547902 /nfs/dbraw/zinc/54/79/02/723547902.db2.gz CJUDXMJUUYMREO-VFZGTOFNSA-N 0 2 367.218 3.171 20 10 FGCDLN COc1ccc(S(=O)(=O)Nc2nc(-c3ccc(C)cc3)cs2)cn1 ZINC000799636171 724072519 /nfs/dbraw/zinc/07/25/19/724072519.db2.gz JDXVDKUUZRPPQK-UHFFFAOYSA-N 0 2 361.448 3.323 20 10 FGCDLN CC[C@@H](C)OC(=O)c1cc(NS(=O)(=O)c2cccs2)ccc1O ZINC000785414514 724911521 /nfs/dbraw/zinc/91/15/21/724911521.db2.gz YCIGCANELKESJM-SNVBAGLBSA-N 0 2 355.437 3.210 20 10 FGCDLN CCCCOC(=O)c1cc(NS(=O)(=O)c2cccs2)ccc1O ZINC000785413171 724911537 /nfs/dbraw/zinc/91/15/37/724911537.db2.gz MZFNAPYLCIHPTE-UHFFFAOYSA-N 0 2 355.437 3.211 20 10 FGCDLN C[C@H]1CCN(Cc2cc(Cl)cc(Br)c2O)CC[S@]1=O ZINC000894567982 742300104 /nfs/dbraw/zinc/30/01/04/742300104.db2.gz UONMHGXYOSRYFV-ZRNGKTOUSA-N 0 2 366.708 3.151 20 10 FGCDLN O=C(c1cc(F)c(O)c(F)c1)N(Cc1ccccc1O)C[C@@H]1CCCO1 ZINC000177153848 495951566 /nfs/dbraw/zinc/95/15/66/495951566.db2.gz CRZLYKXZLFSARH-AWEZNQCLSA-N 0 2 363.360 3.197 20 10 FGCDLN O=[N+]([O-])c1ccc(O)c(CNc2ccc(Cc3nnc4n3CCC4)cc2)c1 ZINC000191648062 496845653 /nfs/dbraw/zinc/84/56/53/496845653.db2.gz LVTZIIZMKVCWOZ-UHFFFAOYSA-N 0 2 365.393 3.041 20 10 FGCDLN Cc1ccc2cccc(NS(=O)(=O)c3cccc4nsnc43)c2n1 ZINC000589439177 506549569 /nfs/dbraw/zinc/54/95/69/506549569.db2.gz VJKRMFNZHOTQOD-UHFFFAOYSA-N 0 2 356.432 3.349 20 10 FGCDLN CC(=O)c1cc(Cl)cc(CN(C)Cc2ccc(-c3nn[nH]n3)cc2)c1O ZINC000819832929 606199849 /nfs/dbraw/zinc/19/98/49/606199849.db2.gz CSFAHWNZYYALHV-UHFFFAOYSA-N 0 2 371.828 3.060 20 10 FGCDLN Cc1nc(-c2ccc(NS(=O)(=O)c3cccc4nsnc43)cc2)co1 ZINC000029433387 695712872 /nfs/dbraw/zinc/71/28/72/695712872.db2.gz IUMNGAGOPUMEFC-UHFFFAOYSA-N 0 2 372.431 3.456 20 10 FGCDLN O=[N+]([O-])c1ccc(S(=O)(=O)Nc2cccc(N3CCCC3)c2)c(F)c1 ZINC000111995441 700553192 /nfs/dbraw/zinc/55/31/92/700553192.db2.gz UGPVMXDQXNPCBF-UHFFFAOYSA-N 0 2 365.386 3.135 20 10 FGCDLN Cc1ccc(S(=O)(=O)Nc2nc(-c3ccco3)cs2)cc1[N+](=O)[O-] ZINC000127814107 700767050 /nfs/dbraw/zinc/76/70/50/700767050.db2.gz DYISEQDKGFPVAY-UHFFFAOYSA-N 0 2 365.392 3.421 20 10 FGCDLN O=C(c1ccco1)N1CCN(Cc2cc(Cl)cc(Cl)c2O)CC1 ZINC000158478914 705187741 /nfs/dbraw/zinc/18/77/41/705187741.db2.gz YLOKDZGMMHBBQZ-UHFFFAOYSA-N 0 2 355.221 3.250 20 10 FGCDLN Cc1nc(C)c(S(=O)(=O)Nc2nc(-c3cccnc3)cs2)s1 ZINC000177081946 705604876 /nfs/dbraw/zinc/60/48/76/705604876.db2.gz WOBDWQVMWLYLFX-UHFFFAOYSA-N 0 2 352.466 3.079 20 10 FGCDLN O=[N+]([O-])c1cc(Cl)cc(C[N@@H+]2CCOc3cccc(F)c3C2)c1[O-] ZINC000802655560 724398290 /nfs/dbraw/zinc/39/82/90/724398290.db2.gz ANMHVSOOIODQIF-UHFFFAOYSA-N 0 2 352.749 3.488 20 10 FGCDLN O=[N+]([O-])c1cc(Cl)cc(C[N@H+]2CCOc3cccc(F)c3C2)c1[O-] ZINC000802655560 724398291 /nfs/dbraw/zinc/39/82/91/724398291.db2.gz ANMHVSOOIODQIF-UHFFFAOYSA-N 0 2 352.749 3.488 20 10 FGCDLN Cn1cc(-c2csc(NS(=O)(=O)c3cccc(C(F)F)c3)n2)cn1 ZINC000780705955 724493636 /nfs/dbraw/zinc/49/36/36/724493636.db2.gz FBRGEOHSXUELFT-UHFFFAOYSA-N 0 2 370.406 3.282 20 10 FGCDLN O=C(NCc1cc(Br)ccc1O)c1c(O)cc(F)cc1F ZINC000804738099 724548045 /nfs/dbraw/zinc/54/80/45/724548045.db2.gz BWJHVBXCDAXXFF-UHFFFAOYSA-N 0 2 358.138 3.069 20 10 FGCDLN CCn1nccc1S(=O)(=O)Nc1nc(-c2cccc(Cl)c2)cs1 ZINC000769850519 723697971 /nfs/dbraw/zinc/69/79/71/723697971.db2.gz VGLOWQCDAAKJID-UHFFFAOYSA-N 0 2 368.871 3.481 20 10 FGCDLN Cc1ccc(S(=O)(=O)Nc2ccc(O)cc2OC(C)C)c(Cl)n1 ZINC000800842087 724235852 /nfs/dbraw/zinc/23/58/52/724235852.db2.gz GTSLGWAFDMGLLC-UHFFFAOYSA-N 0 2 356.831 3.337 20 10 FGCDLN O=S(=O)(Nc1cc(Cl)c(O)cc1F)c1cccnc1C(F)(F)F ZINC000808113938 725184378 /nfs/dbraw/zinc/18/43/78/725184378.db2.gz NHVNRYIXXZSYRT-UHFFFAOYSA-N 0 2 370.711 3.399 20 10 FGCDLN Cc1nn(C(C)C)c(C)c1S(=O)(=O)Nc1cc(Cl)c(O)cc1F ZINC000808114120 725184475 /nfs/dbraw/zinc/18/44/75/725184475.db2.gz QRKGHAIZODRWGA-UHFFFAOYSA-N 0 2 361.826 3.380 20 10 FGCDLN O=S(=O)(Nc1ccc(Br)cc1)c1cccc2nsnc21 ZINC000003620115 206233947 /nfs/dbraw/zinc/23/39/47/206233947.db2.gz FUGCOPXBLZYXNN-UHFFFAOYSA-N 0 2 370.253 3.255 20 10 FGCDLN COc1cc2c(cc1N[C@@H](C)c1cc([N+](=O)[O-])ccc1O)NC(=O)CC2 ZINC000274408569 497090937 /nfs/dbraw/zinc/09/09/37/497090937.db2.gz RJYFVTDQNCFFDP-JTQLQIEISA-N 0 2 357.366 3.367 20 10 FGCDLN Cc1cc(C(=O)C[N@@H+]2CCCO[C@H](C)C2)c(C)n1-c1ccc(C(=O)[O-])cc1 ZINC000738319746 600144067 /nfs/dbraw/zinc/14/40/67/600144067.db2.gz OVDWAIBWQPGMBY-OAHLLOKOSA-N 0 2 370.449 3.086 20 10 FGCDLN Cc1cc(C(=O)C[N@H+]2CCCO[C@H](C)C2)c(C)n1-c1ccc(C(=O)[O-])cc1 ZINC000738319746 600144069 /nfs/dbraw/zinc/14/40/69/600144069.db2.gz OVDWAIBWQPGMBY-OAHLLOKOSA-N 0 2 370.449 3.086 20 10 FGCDLN CN(Cc1ccccc1O)C(=O)C1=NN(c2ccc(Cl)cc2)CC1=O ZINC000177077709 705604180 /nfs/dbraw/zinc/60/41/80/705604180.db2.gz DUWKSNVIVPEVHL-UHFFFAOYSA-N 0 2 357.797 3.209 20 10 FGCDLN Cc1cc(-c2csc(NS(=O)(=O)c3c(C)nn(C)c3C)n2)c(C)o1 ZINC000193566096 712896287 /nfs/dbraw/zinc/89/62/87/712896287.db2.gz JALJDKFECONEEG-UHFFFAOYSA-N 0 2 366.468 3.171 20 10 FGCDLN O=S(=O)(Nc1ccc(O)cc1)c1cccc(OC(F)(F)F)c1F ZINC000793349237 723427648 /nfs/dbraw/zinc/42/76/48/723427648.db2.gz LTXLZOXAVJSOOT-UHFFFAOYSA-N 0 2 351.277 3.231 20 10 FGCDLN CCc1ccc(-c2csc(NS(=O)(=O)c3cnn(C)c3C)n2)s1 ZINC000794018680 723484151 /nfs/dbraw/zinc/48/41/51/723484151.db2.gz YOGCSEKGGDYRJV-UHFFFAOYSA-N 0 2 368.509 3.277 20 10 FGCDLN O=C(NCc1cc(Cl)cc(Cl)c1O)c1nnc2ccccc2c1O ZINC000807835882 725171357 /nfs/dbraw/zinc/17/13/57/725171357.db2.gz BLJMHMJQGMIRTH-UHFFFAOYSA-N 0 2 364.188 3.278 20 10 FGCDLN Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)Nc1cc(Cl)c(O)cc1F ZINC000808114435 725184556 /nfs/dbraw/zinc/18/45/56/725184556.db2.gz YBQBTWWDVCTOQU-UHFFFAOYSA-N 0 2 360.750 3.202 20 10 FGCDLN C[C@H]([NH2+]Cc1nnc(C2CC2)[nH]1)c1cc(Br)cc(F)c1[O-] ZINC000834869371 729839763 /nfs/dbraw/zinc/83/97/63/729839763.db2.gz AGDLZSUSMHNESS-ZETCQYMHSA-N 0 2 355.211 3.140 20 10 FGCDLN C[C@@H]1CCCc2nc(S(=O)(=O)Nc3cc(F)c(O)cc3Cl)cn21 ZINC000901963033 743687398 /nfs/dbraw/zinc/68/73/98/743687398.db2.gz OIKWTBKNKSUTGE-MRVPVSSYSA-N 0 2 359.810 3.079 20 10 FGCDLN Cc1cc(Cl)cc(C[NH2+]C[C@@H]2CCC[N@@H+](C)[C@H]2c2cnn(C)c2)c1O ZINC000368402224 499292633 /nfs/dbraw/zinc/29/26/33/499292633.db2.gz JODBLJQYFGAUJG-KBXCAEBGSA-N 0 2 362.905 3.260 20 10 FGCDLN COc1ccnc2c(NS(=O)(=O)c3cccc4nsnc43)cccc12 ZINC000536612716 504769558 /nfs/dbraw/zinc/76/95/58/504769558.db2.gz IXFHPLBVHYLLDO-UHFFFAOYSA-N 0 2 372.431 3.049 20 10 FGCDLN Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)Nc1nc(-c2ccco2)cs1 ZINC000127803877 700766760 /nfs/dbraw/zinc/76/67/60/700766760.db2.gz WOOGIUNYKRVURA-UHFFFAOYSA-N 0 2 365.392 3.421 20 10 FGCDLN CCn1cc(S(=O)(=O)Nc2nc(-c3cccc(Cl)c3)cs2)cn1 ZINC000727249163 722442683 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