smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@H](CCC(=O)[O-])[N-]S(=O)(=O)c1ccccc1C(F)(F)F ZINC000070312215 202332487 /nfs/dbraw/zinc/33/24/87/202332487.db2.gz ORTGGLHVCUCUKK-MRVPVSSYSA-N -2 3 325.308 2.237 10 0 EEAEHL Cc1ccc([O-])c(NC(=O)[C@H]2CCCN2C(=O)c2ccccc2[O-])n1 ZINC000364965493 165336843 /nfs/dbraw/zinc/33/68/43/165336843.db2.gz UKQJWJCHLUMCLN-CYBMUJFWSA-N -2 3 341.367 2.045 10 0 EEAEHL COC[C@H](C)S(=O)(=O)[N-]c1ccc(C)cc1SCCC(=O)[O-] ZINC000275023479 269085522 /nfs/dbraw/zinc/08/55/22/269085522.db2.gz SEDZCZPJLZFZIG-NSHDSACASA-N -2 3 347.458 2.338 10 0 EEAEHL CCOc1ccncc1S(=O)(=O)[N-][C@H](C)CCC[C@H](C)C(=O)[O-] ZINC000566312541 319273928 /nfs/dbraw/zinc/27/39/28/319273928.db2.gz NVVJLWBFXQARPN-NWDGAFQWSA-N -2 3 344.433 2.038 10 0 EEAEHL CCc1ccc([C@H](COC)[N-]S(=O)(=O)c2cc([O-])cc(F)c2)o1 ZINC000623013650 469521898 /nfs/dbraw/zinc/52/18/98/469521898.db2.gz WIDDTEZTSVSEAW-AWEZNQCLSA-N -2 3 343.376 2.353 10 0 EEAEHL COc1ccsc1S(=O)(=O)[N-]C[C@H](CC(=O)[O-])C1CCCC1 ZINC000630432935 469846808 /nfs/dbraw/zinc/84/68/08/469846808.db2.gz YEYPFFNBBNCRJH-NSHDSACASA-N -2 3 347.458 2.316 10 0 EEAEHL COc1ccc(Cl)c(S(=O)(=O)[N-]C[C@H](CC2CC2)C(=O)[O-])c1 ZINC000650431504 470878109 /nfs/dbraw/zinc/87/81/09/470878109.db2.gz UIDOAGBQVYVKIL-JTQLQIEISA-N -2 3 347.820 2.128 10 0 EEAEHL Cc1cc(=O)[n-]c(-c2ccc(NC(=O)[C@H](C(=O)[O-])C(C)(C)C)cc2)n1 ZINC000663088547 472352672 /nfs/dbraw/zinc/35/26/72/472352672.db2.gz INYNXRTXORWAEA-CQSZACIVSA-N -2 3 343.383 2.431 10 0 EEAEHL O=C([O-])[C@H](C[C@@H]1CCCO1)NC(=O)c1cc([O-])c2ccccc2c1 ZINC000910594347 786916887 /nfs/dbraw/zinc/91/68/87/786916887.db2.gz HIKUWZIPOFSMTF-ZFWWWQNUSA-N -2 3 329.352 2.298 10 0 EEAEHL CCOC(=O)c1nc([N-]S(=O)(=O)C=Cc2ccc(C)cc2)c[n-]1 ZINC000789737818 808177225 /nfs/dbraw/zinc/17/72/25/808177225.db2.gz ADJDNFFEBZNJDZ-HJWRWDBZSA-N -2 3 335.385 2.307 10 0 EEAEHL C[C@H]1CCCC[C@@H]1C[N-]S(=O)(=O)c1ccc(CC(=O)[O-])s1 ZINC000042477214 204101383 /nfs/dbraw/zinc/10/13/83/204101383.db2.gz KCWXZUKYSOABOC-WDEREUQCSA-N -2 3 331.459 2.480 10 0 EEAEHL C[C@H](CN(C)C(=O)NCc1ccc([O-])c(Br)c1)C(=O)[O-] ZINC000263153660 152388082 /nfs/dbraw/zinc/38/80/82/152388082.db2.gz BJCUGDXYTLEXFV-MRVPVSSYSA-N -2 3 345.193 2.017 10 0 EEAEHL O=C([O-])c1csc(S(=O)(=O)[N-]CC2(C(F)(F)F)CC2)c1 ZINC000505822217 316369194 /nfs/dbraw/zinc/36/91/94/316369194.db2.gz WLLAIEMDOLGSSE-UHFFFAOYSA-N -2 3 329.321 2.067 10 0 EEAEHL Cc1oc(C)c(S(=O)(=O)[N-]CC2(C(F)(F)F)CC2)c1C(=O)[O-] ZINC000505831031 316369507 /nfs/dbraw/zinc/36/95/07/316369507.db2.gz FURXPCMVHLBZHA-UHFFFAOYSA-N -2 3 341.307 2.215 10 0 EEAEHL COc1ccc(Cl)c(S(=O)(=O)[N-][C@@H]2CCC[C@@]2(C)C(=O)[O-])c1 ZINC000547566375 318299726 /nfs/dbraw/zinc/29/97/26/318299726.db2.gz ZXONPMCDTLKQIT-TZMCWYRMSA-N -2 3 347.820 2.270 10 0 EEAEHL O=C([O-])[C@H](CC1CCCC1)[N-]S(=O)(=O)c1cc(F)cc(F)c1 ZINC000547568153 318300168 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EEAEHL Cc1cc(=O)[n-]c(CN2CCC(C(=O)c3ccc([O-])cc3)CC2)n1 ZINC000761865604 577690547 /nfs/dbraw/zinc/69/05/47/577690547.db2.gz UIOZFTMJYAFDQX-UHFFFAOYSA-N -2 3 327.384 2.291 10 0 EEAEHL C[C@@H](Sc1ccc([N-]S(=O)(=O)CC2(F)CC2)cc1)C(=O)[O-] ZINC000905993488 783626228 /nfs/dbraw/zinc/62/62/28/783626228.db2.gz CSCXOTUUXDYPQI-SECBINFHSA-N -2 3 333.406 2.496 10 0 EEAEHL CS(=O)(=O)[N-]c1ccc(C(=O)Nc2ccc([O-])c(Cl)c2)cn1 ZINC001446467250 1100890454 /nfs/dbraw/zinc/89/04/54/1100890454.db2.gz KHLDOMIUFDKYBE-UHFFFAOYSA-N -2 3 341.776 2.064 10 0 EEAEHL COC[C@@H](C)[N-]S(=O)(=O)c1ccc(Cl)c(C(=O)[O-])c1Cl ZINC000021519511 212227244 /nfs/dbraw/zinc/22/72/44/212227244.db2.gz AYFZDEBMOHHZBK-ZCFIWIBFSA-N -2 3 342.200 2.005 10 0 EEAEHL Cc1cc(F)cc(S(=O)(=O)[N-]c2ccc(Cc3nnn[n-]3)cc2)c1 ZINC000360621928 164353948 /nfs/dbraw/zinc/35/39/48/164353948.db2.gz VHXFIEZJHZJQEC-UHFFFAOYSA-N -2 3 347.375 2.039 10 0 EEAEHL Cc1cc(F)cc(S(=O)(=O)[N-]c2ccc(Cc3nn[n-]n3)cc2)c1 ZINC000360621928 164353950 /nfs/dbraw/zinc/35/39/50/164353950.db2.gz VHXFIEZJHZJQEC-UHFFFAOYSA-N -2 3 347.375 2.039 10 0 EEAEHL Cc1nc(C=Cc2csc([N+](=O)[O-])c2)[n-]c(=O)c1CCC(=O)[O-] ZINC000193403655 274059919 /nfs/dbraw/zinc/05/99/19/274059919.db2.gz NCPFYASYSWMLAL-DUXPYHPUSA-N -2 3 335.341 2.236 10 0 EEAEHL O=C([O-])c1coc(C[N-]S(=O)(=O)c2cccc(Cl)c2F)c1 ZINC000526953270 317132296 /nfs/dbraw/zinc/13/22/96/317132296.db2.gz AGQDTEMNICPTCA-UHFFFAOYSA-N -2 3 333.724 2.249 10 0 EEAEHL CC[C@H](Cc1ccc([N-]S(=O)(=O)[C@@H]2CCO[C@@H]2C)cc1)C(=O)[O-] ZINC000580437021 324063544 /nfs/dbraw/zinc/06/35/44/324063544.db2.gz FLWGBCZRVXMRGD-UXIGCNINSA-N -2 3 341.429 2.259 10 0 EEAEHL O=C([O-])c1ccc([N-]S(=O)(=O)Cc2ccccc2F)c([O-])c1 ZINC000396513850 467437973 /nfs/dbraw/zinc/43/79/73/467437973.db2.gz FZYMJRQCWUHCSM-UHFFFAOYSA-N -3 3 325.317 2.171 10 0 EEAEHL COc1ccc(Cl)cc1S(=O)(=O)[N-][C@@H]1CCCC[C@@H]1C(=O)[O-] ZINC000571921554 468858171 /nfs/dbraw/zinc/85/81/71/468858171.db2.gz YJNGLUQWAHKYBY-WDEREUQCSA-N -2 3 347.820 2.270 10 0 EEAEHL Cc1ccc(S(=O)(=O)[N-][C@@H](CCCc2ccccc2)C(=O)[O-])o1 ZINC000563227271 469206916 /nfs/dbraw/zinc/20/69/16/469206916.db2.gz RDCSHMNYEFZFOS-AWEZNQCLSA-N -2 3 337.397 2.342 10 0 EEAEHL COC[C@H]([N-]S(=O)(=O)c1cc([O-])cc(F)c1)c1ccc(C)o1 ZINC000632059757 470199218 /nfs/dbraw/zinc/19/92/18/470199218.db2.gz UMSPRRQGCJAWAU-ZDUSSCGKSA-N -2 3 329.349 2.099 10 0 EEAEHL Cc1c(Cl)ccc(C(=O)[O-])c1[N-]S(=O)(=O)[C@H]1CCO[C@@H]1C ZINC000650392025 470868352 /nfs/dbraw/zinc/86/83/52/470868352.db2.gz LVOCEUWSQFGUDT-KCJUWKMLSA-N -2 3 333.793 2.266 10 0 EEAEHL CCC[C@H](C(=O)[O-])n1ccc(NC(=O)c2cc(OC)ccc2[O-])n1 ZINC000659185607 471527856 /nfs/dbraw/zinc/52/78/56/471527856.db2.gz BZVJSBHPTSBIOB-GFCCVEGCSA-N -2 3 333.344 2.275 10 0 EEAEHL Cc1cc(S(=O)(=O)[N-]C[C@H](C(=O)[O-])C2CCC2)c(F)cc1F ZINC000663255957 472425902 /nfs/dbraw/zinc/42/59/02/472425902.db2.gz ULIMJDUUNJDUJK-JTQLQIEISA-N -2 3 333.356 2.052 10 0 EEAEHL COC[C@@](C)(CC(=O)[O-])NC(=O)c1cc([O-])cc(C(F)(F)F)c1 ZINC000909375292 692649501 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Cc1nc(C=Cc2ccnn2-c2ccccc2)[n-]c(=O)c1CC(=O)[O-] ZINC000349114013 465976740 /nfs/dbraw/zinc/97/67/40/465976740.db2.gz SZDFGMBKZHCRQX-BQYQJAHWSA-N -2 3 336.351 2.474 10 0 EEAEHL CCC(C)(C)[C@@H]([N-]S(=O)(=O)c1cccc(OC)c1F)C(=O)[O-] ZINC000656159766 471613232 /nfs/dbraw/zinc/61/32/32/471613232.db2.gz BPSFIUNMPDCNKB-LBPRGKRZSA-N -2 3 333.381 2.002 10 0 EEAEHL O=C(N[C@@H](c1nnn[n-]1)c1ccccc1)c1ccc2c(c1[O-])CCCC2 ZINC000757877562 577865990 /nfs/dbraw/zinc/86/59/90/577865990.db2.gz WHOIZWYGFFWAQH-MRXNPFEDSA-N -2 3 349.394 2.304 10 0 EEAEHL O=C(N[C@@H](c1nn[n-]n1)c1ccccc1)c1ccc2c(c1[O-])CCCC2 ZINC000757877562 577865991 /nfs/dbraw/zinc/86/59/91/577865991.db2.gz WHOIZWYGFFWAQH-MRXNPFEDSA-N -2 3 349.394 2.304 10 0 EEAEHL Cn1c2cc([O-])c(NC(=O)c3c([O-])cccc3Cl)cc2n(C)c1=O ZINC000812385320 1200686485 /nfs/dbraw/zinc/68/64/85/1200686485.db2.gz VGFJDABAKXNRDA-UHFFFAOYSA-N -2 3 347.758 2.194 10 0 EEAEHL CC[C@@H](CS(=O)(=O)[N-]c1ccc(OC(F)(F)F)cc1[O-])OC ZINC000421162741 314057810 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O=C([O-])[C@H](C[C@@H]1CCCO1)NC(=O)c1cc([O-])cc(C(F)(F)F)c1 ZINC000910591532 786913580 /nfs/dbraw/zinc/91/35/80/786913580.db2.gz RXZXECPDMKXXGD-RYUDHWBXSA-N -2 3 347.289 2.163 10 0 EEAEHL CC(=O)c1c(C)cccc1[N-]S(=O)(=O)c1cc(C(=O)[O-])ccc1[O-] ZINC000780421028 804794112 /nfs/dbraw/zinc/79/41/12/804794112.db2.gz SHWSSLPBBIPCGT-UHFFFAOYSA-N -3 3 349.364 2.402 10 0 EEAEHL C[C@@H]1CC[C@H]([N-]S(=O)(=O)c2ccc(CC(=O)[O-])s2)C[C@@H]1C ZINC000068581550 215319435 /nfs/dbraw/zinc/31/94/35/215319435.db2.gz UUOQPYDNLDXTEV-VWYCJHECSA-N -2 3 331.459 2.478 10 0 EEAEHL Cc1cc(C(=O)[O-])c([N-]S(=O)(=O)C[C@H]2CCCCO2)cc1F ZINC000274920803 269074968 /nfs/dbraw/zinc/07/49/68/269074968.db2.gz ARZPWGGLSVMARV-SNVBAGLBSA-N -2 3 331.365 2.143 10 0 EEAEHL Cc1cccc2c(=O)c(C(=O)N3CCC[C@@H](C)[C@@H]3C(=O)[O-])c[n-]c12 ZINC000567862435 319427532 /nfs/dbraw/zinc/42/75/32/319427532.db2.gz BYXXDOBGTLTQOP-IAQYHMDHSA-N -2 3 328.368 2.162 10 0 EEAEHL Cc1ccc(S(=O)(=O)[N-]c2ccc(Cc3nnn[n-]3)cc2)c(F)c1 ZINC000122920719 463301357 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CC(C)n1cnc(S(=O)(=O)[N-]C[C@@H](CC2CCCC2)C(=O)[O-])c1 ZINC000776551598 577462088 /nfs/dbraw/zinc/46/20/88/577462088.db2.gz IMUKEIKRDTZAPV-CYBMUJFWSA-N -2 3 343.449 2.023 10 0 EEAEHL O=C(N[C@H](c1nnn[n-]1)c1ccccc1)c1ccc2c(c1[O-])CCCC2 ZINC000757877560 577866015 /nfs/dbraw/zinc/86/60/15/577866015.db2.gz WHOIZWYGFFWAQH-INIZCTEOSA-N -2 3 349.394 2.304 10 0 EEAEHL O=C(N[C@H](c1nn[n-]n1)c1ccccc1)c1ccc2c(c1[O-])CCCC2 ZINC000757877560 577866016 /nfs/dbraw/zinc/86/60/16/577866016.db2.gz WHOIZWYGFFWAQH-INIZCTEOSA-N -2 3 349.394 2.304 10 0 EEAEHL O=C([O-])/C=C\C[N-]S(=O)(=O)c1ccc(Cl)cc1C(F)(F)F ZINC000384947587 1250393335 /nfs/dbraw/zinc/39/33/35/1250393335.db2.gz NHWUKILMIWUOAM-UPHRSURJSA-N -2 3 343.710 2.278 10 0 EEAEHL COc1ccc(OC)c(S(=O)(=O)[N-]c2cc([O-])cc(F)c2)c1 ZINC000448078905 242360477 /nfs/dbraw/zinc/36/04/77/242360477.db2.gz XLWLREONNHHRJG-UHFFFAOYSA-N -2 3 327.333 2.349 10 0 EEAEHL O=C(Nc1n[n-]c(C2CCC2)n1)c1[n-]cnc1C(=O)c1ccccc1 ZINC000356026838 153249332 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