smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(c1ccccc1[N-]S(=O)(=O)C(F)(F)F)N1CCN2CCC[C@@H]2C1 ZINC000171804617 530603457 /nfs/dbraw/zinc/60/34/57/530603457.db2.gz NBKXCEXHSKRDGX-LLVKDONJSA-N -1 3 377.388 1.868 10 0 GDAEHM CC(C)N1C[C@@H](C)[C@@H]([N-]S(=O)(=O)c2cc(S(C)(=O)=O)ccc2Cl)C1 ZINC000173887127 530639053 /nfs/dbraw/zinc/63/90/53/530639053.db2.gz UKNIKNXSGZHWAN-RISCZKNCSA-N -1 3 394.946 1.751 10 0 GDAEHM CNc1cc(N2CCC[C@@H]2C[N-]S(=O)(=O)c2sc(C)nc2C)ncn1 ZINC000176952047 530694727 /nfs/dbraw/zinc/69/47/27/530694727.db2.gz MMZDDGUJLLWYCN-GFCCVEGCSA-N -1 3 382.515 1.539 10 0 GDAEHM O=C(Cn1cc(Br)c(=O)[n-]c1=O)N1CCC[C@H](c2nccs2)C1 ZINC000067046949 530771856 /nfs/dbraw/zinc/77/18/56/530771856.db2.gz YHHWHRPQTRGTDS-VIFPVBQESA-N -1 3 399.270 1.162 10 0 GDAEHM CCO[C@H]1C[C@@H]([N-]S(=O)(=O)c2c(C)nn(C)c2Cl)C12CCOCC2 ZINC000185150283 530837446 /nfs/dbraw/zinc/83/74/46/530837446.db2.gz LZMKEJSNRIRYKO-NEPJUHHUSA-N -1 3 377.894 1.634 10 0 GDAEHM Cn1cc(S(=O)(=O)[N-][C@@H](Cc2ccccc2)C(F)(F)F)cc1C(N)=O ZINC000122002316 530964824 /nfs/dbraw/zinc/96/48/24/530964824.db2.gz WOAMPVZBGPVQQU-ZDUSSCGKSA-N -1 3 375.372 1.576 10 0 GDAEHM CC(C)N1C[C@H]([N-]S(=O)(=O)c2ccc(S(C)(=O)=O)c(F)c2)[C@@H](C)C1 ZINC000122269576 530969245 /nfs/dbraw/zinc/96/92/45/530969245.db2.gz IZQBVDWPPCUMIH-FZMZJTMJSA-N -1 3 378.491 1.236 10 0 GDAEHM CN1CC[C@@H](CNC(=O)C[N-]S(=O)(=O)c2cccs2)c2ccccc21 ZINC000193421125 530986710 /nfs/dbraw/zinc/98/67/10/530986710.db2.gz LJLPJBLYNWVLRJ-ZDUSSCGKSA-N -1 3 379.507 1.766 10 0 GDAEHM O=C(Cn1cc(Br)c(=O)[n-]c1=O)N[C@@H]1[C@H]2CCO[C@H]2C12CCCC2 ZINC000253555588 531091785 /nfs/dbraw/zinc/09/17/85/531091785.db2.gz QQCQWYDIDGSITP-OASPWFOLSA-N -1 3 398.257 1.175 10 0 GDAEHM O=C(N[C@H]1CCc2c1cccc2Br)C1CC2(C1)NC(=O)[N-]C2=O ZINC000157291432 531206508 /nfs/dbraw/zinc/20/65/08/531206508.db2.gz MUDSFLITMJYXMU-AEMDZJFISA-N -1 3 378.226 1.541 10 0 GDAEHM Cc1cn2c(n1)[C@@H](CNC(=O)[C@H](C)[N-]S(=O)(=O)c1cccs1)CCC2 ZINC000332675938 532204773 /nfs/dbraw/zinc/20/47/73/532204773.db2.gz BZUKJKMXVAKKPT-QWHCGFSZSA-N -1 3 382.511 1.614 10 0 GDAEHM COCc1cc(=O)[n-]c(NCCCN2CCN(c3ccc(F)cc3)CC2)n1 ZINC000057343236 522905016 /nfs/dbraw/zinc/90/50/16/522905016.db2.gz HTBPKZPTMPOGEA-UHFFFAOYSA-N -1 3 375.448 1.680 10 0 GDAEHM CCN1CCN([C@H]2C[C@H](C(=O)[O-])CN(C(=O)OCc3ccccc3)C2)CC1 ZINC000536960773 570470904 /nfs/dbraw/zinc/47/09/04/570470904.db2.gz XVMSLOKMUMJYAM-ROUUACIJSA-N -1 3 375.469 1.736 10 0 GDAEHM C[C@H]1CN(S(=O)(=O)c2cc(C(=O)[O-])sc2Br)C[C@@H]1N(C)C ZINC000123589123 644697754 /nfs/dbraw/zinc/69/77/54/644697754.db2.gz ULYNKFBCTYPRML-YUMQZZPRSA-N -1 3 397.316 1.779 10 0 GDAEHM O=C([O-])c1ccc(S(=O)(=O)N2C[C@H]3CN(Cc4ccccc4)C[C@H]3C2)o1 ZINC000705961147 977305173 /nfs/dbraw/zinc/30/51/73/977305173.db2.gz DYCASXZVPILETE-GASCZTMLSA-N -1 3 376.434 1.730 10 0 GDAEHM NS(=O)(=O)c1ccc(NC[C@@H]2CCN2Cc2ccccc2)c(C(=O)[O-])c1 ZINC000716190897 977814613 /nfs/dbraw/zinc/81/46/13/977814613.db2.gz YBEUQAFZHSMOKO-AWEZNQCLSA-N -1 3 375.450 1.719 10 0 GDAEHM O=C([O-])[C@H]1C[C@@H](S(=O)(=O)N2C[C@H]3CCN(Cc4ccccc4)C[C@H]3C2)C1 ZINC000723244951 978178591 /nfs/dbraw/zinc/17/85/91/978178591.db2.gz LKHBVBIDYKJPKT-BDXSIMOUSA-N -1 3 378.494 1.633 10 0 GDAEHM Cc1nc2n(n1)CCC[C@@H]2[N-]S(=O)(=O)c1nc(C)c(Br)s1 ZINC000180106422 530757731 /nfs/dbraw/zinc/75/77/31/530757731.db2.gz WKHKDSYAGLZTFW-QMMMGPOBSA-N -1 3 392.304 1.927 10 0 GDAEHM O=C(C[N-]S(=O)(=O)[C@H]1CCCN(C(=O)c2cccc(Cl)c2)C1)C1CC1 ZINC000185891645 530848120 /nfs/dbraw/zinc/84/81/20/530848120.db2.gz WARLFXIBCVQFNU-HNNXBMFYSA-N -1 3 384.885 1.843 10 0 GDAEHM C[C@@H](O)CN1CCN(C(=O)NCc2ccc([O-])c(Br)c2)C[C@H]1C ZINC000186538287 530857915 /nfs/dbraw/zinc/85/79/15/530857915.db2.gz XHGWVVZKFSPTBA-VXGBXAGGSA-N -1 3 386.290 1.751 10 0 GDAEHM C[C@H]1OCC[C@H]1[N-]S(=O)(=O)c1cc2c(cc1Br)CCC(=O)N2 ZINC000121396441 530955666 /nfs/dbraw/zinc/95/56/66/530955666.db2.gz QBZIHPOTVSLXTM-LDYMZIIASA-N -1 3 389.271 1.790 10 0 GDAEHM COc1c(CN2CCC([N-]S(=O)(=O)c3cccs3)CC2)c(C)nn1C ZINC000123627897 530985751 /nfs/dbraw/zinc/98/57/51/530985751.db2.gz KPFQVUWFOVQWHL-UHFFFAOYSA-N -1 3 384.527 1.742 10 0 GDAEHM CN(C)[C@H](Cc1ccccc1)C(=O)NCC[N-]S(=O)(=O)c1cccs1 ZINC000154807408 531189872 /nfs/dbraw/zinc/18/98/72/531189872.db2.gz JDZVVBWNRLBSSD-OAHLLOKOSA-N -1 3 381.523 1.316 10 0 GDAEHM O=S(=O)([N-][C@@H]1CCCn2ncnc21)c1cc(Br)cc2c1OCC2 ZINC000097114593 206124700 /nfs/dbraw/zinc/12/47/00/206124700.db2.gz CRQHPRVVAKGYQR-LLVKDONJSA-N -1 3 399.270 1.789 10 0 GDAEHM COCc1nc2n(n1)CCC[C@H]2[N-]S(=O)(=O)c1cc(OC)ccc1Cl ZINC000097015088 206124998 /nfs/dbraw/zinc/12/49/98/206124998.db2.gz UCTPOYVWVWDSMU-GFCCVEGCSA-N -1 3 386.861 1.900 10 0 GDAEHM O=C([O-])[C@@H]1CCCN1S(=O)(=O)N[C@@H]1CCCCCN(Cc2ccccc2)C1 ZINC000709642126 969038889 /nfs/dbraw/zinc/03/88/89/969038889.db2.gz UJRBYEPPMKVOHL-MSOLQXFVSA-N -1 3 395.525 1.815 10 0 GDAEHM O=C(C1CC2(C1)NC(=O)[N-]C2=O)N(Cc1cccc(Br)c1)C1CC1 ZINC000178909188 530730752 /nfs/dbraw/zinc/73/07/52/530730752.db2.gz LFJJANKSYIMRLJ-UHFFFAOYSA-N -1 3 392.253 1.928 10 0 GDAEHM CCN(CC)[C@@H](C)C[N-]S(=O)(=O)c1cc(S(C)(=O)=O)sc1Cl ZINC000179909678 530753246 /nfs/dbraw/zinc/75/32/46/530753246.db2.gz LFFMJHYDUZDKHS-VIFPVBQESA-N -1 3 388.964 1.814 10 0 GDAEHM Cc1nc2n(n1)CCC[C@H]2[N-]S(=O)(=O)c1nc(C)c(Br)s1 ZINC000180106408 530757707 /nfs/dbraw/zinc/75/77/07/530757707.db2.gz WKHKDSYAGLZTFW-MRVPVSSYSA-N -1 3 392.304 1.927 10 0 GDAEHM O=C(NCC[N-]S(=O)(=O)c1cccs1)N1CCCC[C@H]1c1cn[nH]c1 ZINC000183355480 530813552 /nfs/dbraw/zinc/81/35/52/530813552.db2.gz KQMHJQKLUBRJCK-ZDUSSCGKSA-N -1 3 383.499 1.686 10 0 GDAEHM CCO[C@H]1C[C@H]([N-]S(=O)(=O)c2c(C)nn(C)c2Cl)C12CCOCC2 ZINC000185150251 530837434 /nfs/dbraw/zinc/83/74/34/530837434.db2.gz LZMKEJSNRIRYKO-RYUDHWBXSA-N -1 3 377.894 1.634 10 0 GDAEHM Cn1cc(S(=O)(=O)[N-][C@H](Cc2ccccc2)C(F)(F)F)cc1C(N)=O ZINC000122002551 530965193 /nfs/dbraw/zinc/96/51/93/530965193.db2.gz WOAMPVZBGPVQQU-CYBMUJFWSA-N -1 3 375.372 1.576 10 0 GDAEHM C[C@H](CCc1ccc(Br)cc1)NC(=O)C1CC2(C1)NC(=O)[N-]C2=O ZINC000155687984 531202397 /nfs/dbraw/zinc/20/23/97/531202397.db2.gz QTMYAFMJKBFGIV-MMODKWEGSA-N -1 3 394.269 1.875 10 0 GDAEHM O=C(NCCCc1ccc(Br)cc1F)C1CC2(C1)NC(=O)[N-]C2=O ZINC000158574902 530534122 /nfs/dbraw/zinc/53/41/22/530534122.db2.gz ZRTIBHXCPHRDEC-UHFFFAOYSA-N -1 3 398.232 1.625 10 0 GDAEHM Cc1nccn1C[C@@H]1CCCN1C(=O)[C@H](C)[N-]S(=O)(=O)c1cccs1 ZINC000177219389 530699023 /nfs/dbraw/zinc/69/90/23/530699023.db2.gz KKLBOUAWOQSKRU-JSGCOSHPSA-N -1 3 382.511 1.611 10 0 GDAEHM O=S(=O)([N-]C[C@H]1CN(C2CC2)CCO1)c1ccc(Br)cc1F ZINC000184767470 530831272 /nfs/dbraw/zinc/83/12/72/530831272.db2.gz YIZDANAMZNRDNW-LBPRGKRZSA-N -1 3 393.278 1.730 10 0 GDAEHM C[C@@H](CNC(=O)c1cc(=O)c2cc(Br)ccc2[n-]1)N1CCOCC1 ZINC000112629026 530882736 /nfs/dbraw/zinc/88/27/36/530882736.db2.gz VYEGKNOOKOHQMG-NSHDSACASA-N -1 3 394.269 1.741 10 0 GDAEHM COc1cc(/C=C/C(=O)N2CCCNC(=O)[C@H]2C)cc(Br)c1[O-] ZINC000188079451 530884190 /nfs/dbraw/zinc/88/41/90/530884190.db2.gz IKJMWFZOHVJLSJ-ORAHPGNNSA-N -1 3 383.242 1.914 10 0 GDAEHM O=C(C[N-]S(=O)(=O)c1ccc(Cl)s1)N1CC[C@@]2(O)CCCC[C@H]2C1 ZINC000121891370 530963788 /nfs/dbraw/zinc/96/37/88/530963788.db2.gz WYHFTDRTTUPVDO-NHYWBVRUSA-N -1 3 392.930 1.833 10 0 GDAEHM CCCCOC[C@H](O)CN1CCC([N-]S(=O)(=O)c2cccs2)CC1 ZINC000193365181 530984682 /nfs/dbraw/zinc/98/46/82/530984682.db2.gz RUGJJQTTZLKINR-OAHLLOKOSA-N -1 3 376.544 1.668 10 0 GDAEHM CN(CC(=O)[O-])C[C@H]1CN(C(=O)[C@H](O)c2cc(Cl)cc(Cl)c2)CCO1 ZINC000263441358 531144099 /nfs/dbraw/zinc/14/40/99/531144099.db2.gz PVANDTZBQYCFEG-DZGCQCFKSA-N -1 3 391.251 1.271 10 0 GDAEHM C[C@H]1CCCc2nc(S(=O)(=O)[N-][C@@H]3CCCC[C@H]3S(C)(=O)=O)cn21 ZINC000333227844 532226310 /nfs/dbraw/zinc/22/63/10/532226310.db2.gz XRMUWYHHTSSLED-YNEHKIRRSA-N -1 3 375.516 1.415 10 0 GDAEHM CN(C[C@@H]1CCN(C)C1)S(=O)(=O)c1cc(C(=O)[O-])sc1Br ZINC000071188825 644587422 /nfs/dbraw/zinc/58/74/22/644587422.db2.gz YIOZEACGISAWDT-MRVPVSSYSA-N -1 3 397.316 1.781 10 0 GDAEHM C[C@H]1CN(Cc2ccccc2)CC[C@@H]1NS(=O)(=O)N1CCC[C@H]1C(=O)[O-] ZINC000689250945 968894174 /nfs/dbraw/zinc/89/41/74/968894174.db2.gz QTUAIFOVXZBLST-XIRDDKMYSA-N -1 3 381.498 1.280 10 0 GDAEHM O=C(Cn1cc(Br)c(=O)[n-]c1=O)N[C@H]1CCC[C@H](C(F)(F)F)C1 ZINC000027849230 530589775 /nfs/dbraw/zinc/58/97/75/530589775.db2.gz NOWLNXLFFADDDL-YUMQZZPRSA-N -1 3 398.179 1.536 10 0 GDAEHM Cc1nccn1C[C@H]1CCCN1C(=O)CC[N-]S(=O)(=O)c1cccs1 ZINC000177206269 530699217 /nfs/dbraw/zinc/69/92/17/530699217.db2.gz AGTBLDNCLLIHNN-CQSZACIVSA-N -1 3 382.511 1.613 10 0 GDAEHM O=S(=O)([N-][C@@H]1CCc2ncnn2C1)c1ccc(F)cc1Br ZINC000113299006 530889067 /nfs/dbraw/zinc/88/90/67/530889067.db2.gz VTYXDKAGEMQKPU-SECBINFHSA-N -1 3 375.223 1.473 10 0 GDAEHM CC(=O)N1CCN(Cc2nc(=O)c3c(C)c(C(=O)OC(C)C)sc3[n-]2)CC1 ZINC000036204320 570568559 /nfs/dbraw/zinc/56/85/59/570568559.db2.gz PFAFLUTVDXUAHR-UHFFFAOYSA-N -1 3 392.481 1.522 10 0 GDAEHM CO[C@]1(C(=O)[O-])CCN(C(=O)NC[C@@H]2CCCCN2Cc2ccccc2)C1 ZINC000704129679 977215200 /nfs/dbraw/zinc/21/52/00/977215200.db2.gz AZJDPNGCVZJZTE-FXAWDEMLSA-N -1 3 375.469 1.926 10 0 GDAEHM C[C@H](COCc1ccccc1)NC(=O)Cn1cc(Br)c(=O)[n-]c1=O ZINC000172962909 530620135 /nfs/dbraw/zinc/62/01/35/530620135.db2.gz MBKFVBGYEQHAJB-LLVKDONJSA-N -1 3 396.241 1.021 10 0 GDAEHM CC(C)(C)OC[C@@H](O)CN1CCC([N-]S(=O)(=O)c2cccs2)CC1 ZINC000054147028 530699215 /nfs/dbraw/zinc/69/92/15/530699215.db2.gz ZJNAUBGFFHYALB-AWEZNQCLSA-N -1 3 376.544 1.667 10 0 GDAEHM CC[C@H](O)CN1CCN(C(=O)NCc2ccc([O-])c(Br)c2)CC1 ZINC000182010401 530793519 /nfs/dbraw/zinc/79/35/19/530793519.db2.gz BCLXQVZTZNMTIS-ZDUSSCGKSA-N -1 3 386.290 1.753 10 0 GDAEHM C[N-]S(=O)(=O)c1ccc(C(=O)N2CCC(c3nc(C)cs3)CC2)cn1 ZINC000185238877 530838834 /nfs/dbraw/zinc/83/88/34/530838834.db2.gz PCGDJYQUECYKPD-UHFFFAOYSA-N -1 3 380.495 1.774 10 0 GDAEHM Cn1cc([C@@H]2CCN(C(=O)C[N-]S(=O)(=O)c3ccc(Cl)s3)C2)cn1 ZINC000116229737 530903195 /nfs/dbraw/zinc/90/31/95/530903195.db2.gz XMHVUTHPZUVRHE-SNVBAGLBSA-N -1 3 388.902 1.429 10 0 GDAEHM O=C(C[N-]S(=O)(=O)c1ccc(Cl)s1)N1CC[C@]2(O)CCCC[C@H]2C1 ZINC000121891206 530963916 /nfs/dbraw/zinc/96/39/16/530963916.db2.gz WYHFTDRTTUPVDO-XHDPSFHLSA-N -1 3 392.930 1.833 10 0 GDAEHM Cc1nnc([C@H]2CN(C(=O)NCc3ccc([O-])c(Br)c3)CCO2)[nH]1 ZINC000126325162 531017973 /nfs/dbraw/zinc/01/79/73/531017973.db2.gz ZOUGZUUTIQRRCX-CYBMUJFWSA-N -1 3 396.245 1.864 10 0 GDAEHM Cc1nc([C@H]2CN(C(=O)NCc3ccc([O-])c(Br)c3)CCO2)n[nH]1 ZINC000126325162 531017974 /nfs/dbraw/zinc/01/79/74/531017974.db2.gz ZOUGZUUTIQRRCX-CYBMUJFWSA-N -1 3 396.245 1.864 10 0 GDAEHM C[C@H]1CN(S(=O)(=O)[N-]Cc2nc(-c3cccc(Cl)c3)no2)[C@@H](C)CO1 ZINC000246258251 531065859 /nfs/dbraw/zinc/06/58/59/531065859.db2.gz UBWTZDTWVXYHMX-QWRGUYRKSA-N -1 3 386.861 1.834 10 0 GDAEHM C[C@H]1C[C@H](C)CN(C(=O)COC(=O)C[N-]S(=O)(=O)/C=C/c2ccccc2)C1 ZINC000004195112 204033392 /nfs/dbraw/zinc/03/33/92/204033392.db2.gz BTKBRAQIZBGLDG-FHQWLQQXSA-N -1 3 394.493 1.624 10 0 GDAEHM O=S(=O)([N-][C@H]1CCCn2ncnc21)c1cc(Br)cc2c1OCC2 ZINC000097114594 206124755 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