smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)CCCN2C(=O)c1ccc(F)cc1 ZINC000020766887 195222550 /nfs/dbraw/zinc/22/25/50/195222550.db2.gz NBIHRZQOAANUIV-UHFFFAOYSA-N -1 0 468.506 4.006 40 0 JIABRM CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)N1c2ccccc2NC(=O)[C@@H]1C(C)C)C(=O)[O-] ZINC000008743049 519244316 /nfs/dbraw/zinc/24/43/16/519244316.db2.gz UTDURWLZPZIGBP-XPNTWCBSSA-N -1 0 494.592 4.056 40 0 JIABRM COc1c(Br)cc(Br)cc1C(=O)NC(=S)Nc1ccccc1C(=O)[O-] ZINC000022746048 521777369 /nfs/dbraw/zinc/77/73/69/521777369.db2.gz LXCWVINUNNHVAW-UHFFFAOYSA-N -1 0 488.157 4.045 40 0 JIABRM COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1ccc(C(=O)[O-])c(Cl)c1 ZINC000014269693 521786011 /nfs/dbraw/zinc/78/60/11/521786011.db2.gz GVIOTCHSUHNUPD-UHFFFAOYSA-N -1 0 457.733 4.245 40 0 JIABRM CC[C@@H](Oc1cccc2ccccc21)C(=O)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1 ZINC000044900477 523054027 /nfs/dbraw/zinc/05/40/27/523054027.db2.gz BWYRUZCVUQOWSC-OAQYLSRUSA-N -1 0 462.531 4.227 40 0 JIABRM CC[C@@H](Oc1ccccc1Cl)C(=O)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1 ZINC000044904586 523061840 /nfs/dbraw/zinc/06/18/40/523061840.db2.gz YXEOYMFSUIPPTB-MRXNPFEDSA-N -1 0 451.957 4.393 40 0 JIABRM O=C([O-])c1cc(Br)cc(Br)c1NC(=S)NC(=O)c1ccccc1 ZINC000016476688 526342780 /nfs/dbraw/zinc/34/27/80/526342780.db2.gz KICXRYNOTAATNQ-UHFFFAOYSA-N -1 0 458.131 4.037 40 0 JIABRM O=C([O-])c1ccc(N2C(=O)[C@H]3[C@@H](C2=O)C2(Br)c4ccccc4C3c3ccccc32)cc1 ZINC000008783350 554680237 /nfs/dbraw/zinc/68/02/37/554680237.db2.gz CUOKSZOLTLQMCW-CCQQUTMYSA-N -1 0 474.310 4.288 40 0 JIABRM Cc1c([C@@H](c2ccc(O)cc2)c2c([O-])c3ccccc3oc2=O)c(=O)n(-c2ccccc2)n1C ZINC000008829982 554720139 /nfs/dbraw/zinc/72/01/39/554720139.db2.gz XAIMEISVUBLUME-HSZRJFAPSA-N -1 0 454.482 4.182 40 0 JIABRM O=C([O-])c1ccc(S(=O)(=O)N(C(=O)c2ccco2)c2cc3sc(=O)oc3c3ccccc32)cc1 ZINC000008870281 554764975 /nfs/dbraw/zinc/76/49/75/554764975.db2.gz QZKICJBPSGWSMS-UHFFFAOYSA-N -1 0 495.490 4.335 40 0 JIABRM Cc1cccc(C(=O)O[C@@H](C(=O)[O-])[C@H](OC(=O)c2cccc(C)c2)C(=O)Nc2ccc(C)c(C)c2)c1 ZINC000009972662 555572305 /nfs/dbraw/zinc/57/23/05/555572305.db2.gz MMMXCSLPKQNCAL-BJKOFHAPSA-N -1 0 489.524 4.395 40 0 JIABRM Cc1ccc(C(=O)O[C@@H](C(=O)[O-])[C@H](OC(=O)c2ccc(C)cc2)C(=O)Nc2ccccc2C)cc1 ZINC000009973846 555575609 /nfs/dbraw/zinc/57/56/09/555575609.db2.gz JWLDHQCZJQNBMV-XZOQPEGZSA-N -1 0 475.497 4.086 40 0 JIABRM Cc1cccc(C(=O)O[C@@H](C(=O)[O-])[C@H](OC(=O)c2cccc(C)c2)C(=O)Nc2ccccc2C)c1 ZINC000009974090 555577021 /nfs/dbraw/zinc/57/70/21/555577021.db2.gz FEQVBUPXHIAABW-XZOQPEGZSA-N -1 0 475.497 4.086 40 0 JIABRM Cc1ccc(C(=O)O[C@@H](C(=O)[O-])[C@H](OC(=O)c2ccc(C)cc2)C(=O)Nc2ccc(C)cc2C)cc1 ZINC000009974314 555578267 /nfs/dbraw/zinc/57/82/67/555578267.db2.gz OKYYIKIETKSGTF-BJKOFHAPSA-N -1 0 489.524 4.395 40 0 JIABRM NC(=O)c1ccc([C@H]2[C@H]3C(=O)N(c4c(Cl)cccc4Cl)C(=O)[C@@H]3ON2c2ccccc2)cc1 ZINC000013811098 555626935 /nfs/dbraw/zinc/62/69/35/555626935.db2.gz VUDBRRRYACQNPY-SVFBPWRDSA-N -1 0 482.323 4.143 40 0 JIABRM CC[C@@H](Oc1ccc2ccccc2c1)C(=O)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1 ZINC000020107831 555642147 /nfs/dbraw/zinc/64/21/47/555642147.db2.gz BWTKTFQPQAIELL-JOCHJYFZSA-N -1 0 462.531 4.227 40 0 JIABRM COc1c(C(=O)NC(=S)Nc2cccc(C(=O)[O-])c2)cc2ccccc2c1Br ZINC000014270035 555760900 /nfs/dbraw/zinc/76/09/00/555760900.db2.gz UUZNTIDXVVSTFY-UHFFFAOYSA-N -1 0 459.321 4.436 40 0 JIABRM CC(C)COc1cccc(C(=O)NC(=S)Nc2ccc(Br)cc2C(=O)[O-])c1 ZINC000016575356 556144716 /nfs/dbraw/zinc/14/47/16/556144716.db2.gz QSFAHYLRVGCORY-UHFFFAOYSA-N -1 0 451.342 4.309 40 0 JIABRM CSc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)NC(C)C)cc1C(=O)N1CCC(C)CC1 ZINC000026118856 556248292 /nfs/dbraw/zinc/24/82/92/556248292.db2.gz HQAQJWILDWPRBB-UHFFFAOYSA-N -1 0 489.663 4.220 40 0 JIABRM CCc1ccc(OCC(=O)NC(=S)Nc2cc(Br)c([O-])c(Br)c2)cc1 ZINC000032116540 556424279 /nfs/dbraw/zinc/42/42/79/556424279.db2.gz VIBANOLMKSPSHD-UHFFFAOYSA-N -1 0 488.201 4.372 40 0 JIABRM NC(=O)COc1ccc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc1Cl ZINC000033649604 569629520 /nfs/dbraw/zinc/62/95/20/569629520.db2.gz YJGBLLPGULBXLT-VZUCSPMQSA-N -1 0 468.680 4.018 40 0 JIABRM COc1cccc(N2C(=O)[N-]C(=O)C(=Cc3ccccc3OC(=O)c3ccc([N+](=O)[O-])cc3)C2=O)c1 ZINC000033751608 569633697 /nfs/dbraw/zinc/63/36/97/569633697.db2.gz UAFOAWRYFNZGGQ-MOSHPQCFSA-N -1 0 487.424 4.329 40 0 JIABRM CC(=O)c1ccc(-c2ccc([C@H]3NC(=O)N[C@@](O)(C(F)(F)F)C3=C([O-])c3cccs3)o2)cc1 ZINC000035092955 569674674 /nfs/dbraw/zinc/67/46/74/569674674.db2.gz KZLUMMBAIZJELT-OPYAIIAOSA-N -1 0 478.448 4.315 40 0 JIABRM CCc1ccccc1O[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)[N-]c2cc(OC)ccc2OC)cc1 ZINC000038753758 569806754 /nfs/dbraw/zinc/80/67/54/569806754.db2.gz HDKWQGLCVVGCPQ-KRWDZBQOSA-N -1 0 484.574 4.473 40 0 JIABRM C/C(=C\C(=O)Nc1ccc(S[C@@H](C(=O)Nc2nnc(C)s2)c2ccccc2)cc1)C(=O)[O-] ZINC000211510990 569876128 /nfs/dbraw/zinc/87/61/28/569876128.db2.gz FWOIZRACKPCVOD-JXOMPUQVSA-N -1 0 468.560 4.288 40 0 JIABRM O=C([O-])c1cccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccncc2)c1 ZINC000223509081 569913991 /nfs/dbraw/zinc/91/39/91/569913991.db2.gz WSMYKXRQLUXABL-PKTZIBPZSA-N -1 0 455.543 4.138 40 0 JIABRM O=C([O-])c1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccccn2)cc1 ZINC000223549049 569915557 /nfs/dbraw/zinc/91/55/57/569915557.db2.gz VRAUTQCSAABCNU-PKTZIBPZSA-N -1 0 455.543 4.138 40 0 JIABRM COc1cc2c(cc1S(=O)(=O)[N-]c1ccccc1C(=O)NCCc1ccccc1)CCCC2 ZINC000224072247 569932413 /nfs/dbraw/zinc/93/24/13/569932413.db2.gz HRYYBJYJUBPIEL-UHFFFAOYSA-N -1 0 464.587 4.347 40 0 JIABRM Cc1ccc(OCCNC(=O)c2ccc([N-]S(=O)(=O)c3cccs3)cc2)cc1Cl ZINC000224154257 569934689 /nfs/dbraw/zinc/93/46/89/569934689.db2.gz KDUHYCAEKJHXAU-UHFFFAOYSA-N -1 0 450.969 4.320 40 0 JIABRM O=C([O-])c1cccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccccc2O)c1 ZINC000224613715 569950807 /nfs/dbraw/zinc/95/08/07/569950807.db2.gz CXQYKRZFYHGIEZ-PKTZIBPZSA-N -1 0 456.527 4.453 40 0 JIABRM O=C([O-])c1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccccc2O)cc1 ZINC000224613941 569950826 /nfs/dbraw/zinc/95/08/26/569950826.db2.gz LBFVTVMRGUNVDD-PKTZIBPZSA-N -1 0 456.527 4.453 40 0 JIABRM CCC(=O)N1CCc2cc(S(=O)(=O)[N-]c3ccccc3C(=O)N[C@@H](C)c3ccccc3)ccc21 ZINC000224728326 569955050 /nfs/dbraw/zinc/95/50/50/569955050.db2.gz FFWOHJXHIOBYOD-SFHVURJKSA-N -1 0 477.586 4.278 40 0 JIABRM CCn1c(=O)sc2cc(NC(=O)c3ccc([N-]S(=O)(=O)c4cccs4)cc3)ccc21 ZINC000225101178 569975176 /nfs/dbraw/zinc/97/51/76/569975176.db2.gz YBJVMVHQASKRTA-UHFFFAOYSA-N -1 0 459.574 4.198 40 0 JIABRM Cc1nnc(S/C(=C\c2cn(CC(=O)Nc3ccc(F)cc3)c3ccccc23)C(=O)[O-])o1 ZINC000408633404 569984463 /nfs/dbraw/zinc/98/44/63/569984463.db2.gz YEYVNVRKLDVZRA-GRSHGNNSSA-N -1 0 452.467 4.328 40 0 JIABRM CCOc1c(C=C(Sc2n[nH]c(-c3cc(OC)cc(OC)c3)n2)C(=O)[O-])cccc1OC ZINC000408633651 569984702 /nfs/dbraw/zinc/98/47/02/569984702.db2.gz OJMIWJPJAMTFNI-WQRHYEAKSA-N -1 0 457.508 4.114 40 0 JIABRM COc1cc([N-]S(=O)(=O)c2ccc(C)c(C(=O)N3CCCCC3)c2)c(OC)cc1Cl ZINC000408635434 569985849 /nfs/dbraw/zinc/98/58/49/569985849.db2.gz BDJMAIMRIXLCBQ-UHFFFAOYSA-N -1 0 452.960 4.093 40 0 JIABRM COc1ccc(Cl)cc1NC(=O)c1ccc(N2C(=O)c3ccc(C(=O)[O-])cc3C2=O)cc1 ZINC000408669472 570006503 /nfs/dbraw/zinc/00/65/03/570006503.db2.gz HDLSYTAMLHXUDH-UHFFFAOYSA-N -1 0 450.834 4.100 40 0 JIABRM CCOc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)NCCc2ccccc2)cc1OCC ZINC000408679892 570011995 /nfs/dbraw/zinc/01/19/95/570011995.db2.gz MMDYSPSCHVZSIN-UHFFFAOYSA-N -1 0 468.575 4.257 40 0 JIABRM CC[C@@H](Oc1ccccc1F)C(=O)Nc1ccc(S(=O)(=O)[N-]c2cc(OC)ccc2OC)cc1 ZINC000408680603 570012297 /nfs/dbraw/zinc/01/22/97/570012297.db2.gz NZGGJTURURKLGY-OAQYLSRUSA-N -1 0 488.537 4.440 40 0 JIABRM CCOc1cc(/C=C2/NC(=O)[N-]C2=O)cc(Br)c1OCc1ccc(Br)cc1 ZINC000409058076 570112816 /nfs/dbraw/zinc/11/28/16/570112816.db2.gz RBPJGOKEYIYYHN-OVCLIPMQSA-N -1 0 496.155 4.370 40 0 JIABRM Cc1cc(OCCN2CCN(c3ncc(C(=O)[O-])c(CCc4ccccc4)n3)CC2)cc(C)c1Cl ZINC000257230048 570117102 /nfs/dbraw/zinc/11/71/02/570117102.db2.gz GAOFUTMNFBAESG-UHFFFAOYSA-N -1 0 495.023 4.431 40 0 JIABRM COc1ccc(C(=O)[O-])c(OCC(=O)N(Cc2ccccc2)Cc2cccc(OC)c2OC)c1 ZINC000257230655 570117220 /nfs/dbraw/zinc/11/72/20/570117220.db2.gz GDHRCNSDFWGFKT-UHFFFAOYSA-N -1 0 465.502 4.018 40 0 JIABRM CCOc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cccn3-c3cccc(C(=O)[O-])c3)C2=O)cc1 ZINC000409096637 570126990 /nfs/dbraw/zinc/12/69/90/570126990.db2.gz KEAZEFORHZHPGA-STZFKDTASA-N -1 0 491.525 4.249 40 0 JIABRM COc1cccc([C@@H]2CN(Cc3ccccc3)C(=O)C23CCN(C(=O)CC(C)(C)CC(=O)[O-])CC3)c1 ZINC000257262950 570127366 /nfs/dbraw/zinc/12/73/66/570127366.db2.gz LNTIYGITGCLXAY-DEOSSOPVSA-N -1 0 492.616 4.321 40 0 JIABRM O=C([N-]S(=O)(=O)c1ccc(Br)cc1)c1ccc(OCc2ccccc2F)cc1 ZINC000257272293 570130278 /nfs/dbraw/zinc/13/02/78/570130278.db2.gz NBVJVNBMDSRLRJ-UHFFFAOYSA-N -1 0 464.312 4.286 40 0 JIABRM Cc1cc(C)c(OCC(=O)[O-])c([C@H]2C[C@@](C)(NC(=O)CCO)C[C@@H](c3ccc(Cl)cc3)O2)c1 ZINC000257280808 570132808 /nfs/dbraw/zinc/13/28/08/570132808.db2.gz OMNDZKBGIFCIRU-BKSPAHHJSA-N -1 0 475.969 4.270 40 0 JIABRM CC(C)CN1C(=O)C2(C[C@H]1Cc1cccc(F)c1)CCN(C(=O)CC(C)(C)CC(=O)[O-])CC2 ZINC000257286254 570134453 /nfs/dbraw/zinc/13/44/53/570134453.db2.gz PKXLNHUDSGIKFS-OAQYLSRUSA-N -1 0 460.590 4.125 40 0 JIABRM CCOc1cccc2c1OC(C)(C)[C@H]1C[C@H]3CN(C(=O)c4cccc(OCC(=O)[O-])c4)CC[C@@H]3O[C@H]21 ZINC000257294095 570136662 /nfs/dbraw/zinc/13/66/62/570136662.db2.gz QSJYNUDMGYUELW-OPQSODGTSA-N -1 0 495.572 4.328 40 0 JIABRM COc1cccc(CCN(CC(=O)[O-])C(=O)Cc2ccc3c(c2)C[C@@](C)(Cc2ccc(F)cc2)O3)c1 ZINC000257305007 570139917 /nfs/dbraw/zinc/13/99/17/570139917.db2.gz SOBPOLJOCDOIMV-GDLZYMKVSA-N -1 0 491.559 4.469 40 0 JIABRM COc1ccc(CCN(Cc2ccccc2F)C(=O)COc2c(F)cccc2C(=O)[O-])cc1OC ZINC000257335920 570149321 /nfs/dbraw/zinc/14/93/21/570149321.db2.gz YMLNURUTWYUFEA-UHFFFAOYSA-N -1 0 485.483 4.331 40 0 JIABRM Nc1c2c(=O)n(-c3ccccc3)c([O-])c-2sc2nc(-c3ccccc3)cc(C(F)(F)F)c12 ZINC000261526681 570170387 /nfs/dbraw/zinc/17/03/87/570170387.db2.gz GTTJOVAKWJOEBP-LJQANCHMSA-N -1 0 453.445 4.485 40 0 JIABRM CC(C)(C)OC(=O)N1CC(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])C1 ZINC000306662095 570178864 /nfs/dbraw/zinc/17/88/64/570178864.db2.gz PCSWKRBWODDRJK-JOCHJYFZSA-N -1 0 466.534 4.235 40 0 JIABRM CCOc1cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000409237512 570180396 /nfs/dbraw/zinc/18/03/96/570180396.db2.gz XDAGDVREGYHNPX-HYARGMPZSA-N -1 0 472.497 4.455 40 0 JIABRM Cc1ccc(C(F)(F)F)cc1Nc1cc(-c2cccc(OC(F)(F)F)c2)nc(NCC(=O)[O-])n1 ZINC000328997250 570180980 /nfs/dbraw/zinc/18/09/80/570180980.db2.gz JNCUVWFDRLABIL-UHFFFAOYSA-N -1 0 486.372 4.453 40 0 JIABRM CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(-c3ccc(C(=O)[O-])cc3C)o2)C1=O ZINC000409251854 570186046 /nfs/dbraw/zinc/18/60/46/570186046.db2.gz QOQWQVSGYUOSTB-FYJGNVAPSA-N -1 0 473.485 4.047 40 0 JIABRM O=C(OC1=C([O-])N(c2ccccc2C(F)(F)F)C(=O)[C@H]1OC(=O)c1ccccc1)c1ccccc1 ZINC000409289338 570193457 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194385197 /nfs/dbraw/zinc/38/51/97/194385197.db2.gz JCKOFFJWBOVAAV-UHFFFAOYSA-N -1 0 468.028 4.042 40 0 in-man JIABRM CCOc1ccc(/C=C(\Sc2nnc(-c3cc(OC)cc(OC)c3)o2)C(=O)[O-])cc1OC ZINC000408634530 195480797 /nfs/dbraw/zinc/48/07/97/195480797.db2.gz VWGRXOXXRNRORX-OCKHKDLRSA-N -1 0 458.492 4.379 40 0 JIABRM CC(C)c1ccc(C(=O)NC(=S)Nc2ccc(I)cc2C(=O)[O-])cc1 ZINC000016575807 519834973 /nfs/dbraw/zinc/83/49/73/519834973.db2.gz YECXMBCQENGQPQ-UHFFFAOYSA-N -1 0 468.316 4.240 40 0 JIABRM CC[C@@H](Oc1ccc(C)c(C)c1)C(=O)Nc1ccc(S(=O)(=O)[N-]c2nc(C)cc(C)n2)cc1 ZINC000022510970 523039502 /nfs/dbraw/zinc/03/95/02/523039502.db2.gz UQELJFUNARQGOA-JOCHJYFZSA-N -1 0 468.579 4.307 40 0 JIABRM CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3cc(OC)c(OCC(=O)[O-])cc3Br)S2)cc1 ZINC000016161850 523995815 /nfs/dbraw/zinc/99/58/15/523995815.db2.gz GJFMYAUFMSLDRU-AXGSUTNPSA-N -1 0 493.379 4.083 40 0 JIABRM Cc1ccnc([N-]S(=O)(=O)c2ccc(NC(=O)CCc3ccc(C(C)(C)C)cc3)cc2)n1 ZINC000022525076 525696159 /nfs/dbraw/zinc/69/61/59/525696159.db2.gz 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CCCCCC(=O)NC(=S)Nc1c(Br)cc(Br)cc1C(=O)[O-] ZINC000016637760 519930491 /nfs/dbraw/zinc/93/04/91/519930491.db2.gz LXPQJOBVMCSJMF-UHFFFAOYSA-N -1 0 452.168 4.303 40 0 JIABRM CCCCNC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)cc1 ZINC000002889851 520641948 /nfs/dbraw/zinc/64/19/48/520641948.db2.gz ZOSIJIANZUCASY-UHFFFAOYSA-N -1 0 451.548 4.394 40 0 JIABRM CC[C@H](C)Oc1cccc(C(=O)NC(=S)Nc2ccc(I)cc2C(=O)[O-])c1 ZINC000016610450 521774378 /nfs/dbraw/zinc/77/43/78/521774378.db2.gz VAVQYIFAWXZKRF-NSHDSACASA-N -1 0 498.342 4.294 40 0 JIABRM CC[C@H](Oc1ccccc1Cl)C(=O)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1 ZINC000044904584 522896128 /nfs/dbraw/zinc/89/61/28/522896128.db2.gz YXEOYMFSUIPPTB-INIZCTEOSA-N -1 0 451.957 4.393 40 0 JIABRM COc1ccc(S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)[N-]c3nc(C)cc(C)n3)cc2)cc1 ZINC000044845450 525108891 /nfs/dbraw/zinc/10/88/91/525108891.db2.gz BWRBXSBLLUVXDB-INIZCTEOSA-N -1 0 472.592 4.022 40 0 JIABRM Cc1ccc(S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)[N-]c3nc(C)cc(C)n3)cc2)cc1 ZINC000030756604 525667359 /nfs/dbraw/zinc/66/73/59/525667359.db2.gz NXVZWWRVGSKZDE-KRWDZBQOSA-N -1 0 456.593 4.322 40 0 JIABRM COC(=O)c1ccc([C@@H]2c3c(n[nH]c3-c3ccccc3)C(=O)N2c2ccc(C(=O)[O-])cc2)cc1 ZINC000002751071 554326078 /nfs/dbraw/zinc/32/60/78/554326078.db2.gz RLTUOSJFSNYPCK-HSZRJFAPSA-N -1 0 453.454 4.311 40 0 JIABRM Cc1ccnc([N-]S(=O)(=O)c2ccc(NC(=O)CSCc3ccc(Cl)cc3)cc2)n1 ZINC000020110962 555647500 /nfs/dbraw/zinc/64/75/00/555647500.db2.gz LQESXGLLOLNMSS-UHFFFAOYSA-N -1 0 462.984 4.111 40 0 JIABRM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)COc3cc(C)c(Cl)c(C)c3)cc2)n1 ZINC000013980125 555666562 /nfs/dbraw/zinc/66/65/62/555666562.db2.gz CEAMSPZAWJNXPB-UHFFFAOYSA-N -1 0 474.970 4.182 40 0 JIABRM Cc1c(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccccc3)c2)c(=O)n(-c2ccccc2)n1C ZINC000014154495 555711540 /nfs/dbraw/zinc/71/15/40/555711540.db2.gz BTGWOHZZYRFHBW-UHFFFAOYSA-N -1 0 496.976 4.191 40 0 JIABRM COc1ccc(Cl)cc1[N-]S(=O)(=O)c1ccc(OC)c(C(=O)N2CCC(C)CC2)c1 ZINC000014397613 555803239 /nfs/dbraw/zinc/80/32/39/555803239.db2.gz ANGNBBKOYRRNKC-UHFFFAOYSA-N -1 0 452.960 4.030 40 0 JIABRM O=C(c1ccc([N-]S(=O)(=O)c2cccs2)cc1)N1CCN(C/C=C/c2ccccc2)CC1 ZINC000026114300 556245079 /nfs/dbraw/zinc/24/50/79/556245079.db2.gz FLEXUVDMGGENQE-XBXARRHUSA-N -1 0 467.616 4.020 40 0 JIABRM CSc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)NCC(C)C)cc1C(=O)N1CCCCC1 ZINC000026116336 556246307 /nfs/dbraw/zinc/24/63/07/556246307.db2.gz XGSCZDJRHJDNAO-UHFFFAOYSA-N -1 0 489.663 4.221 40 0 JIABRM Cc1cc([N-]S(=O)(=O)c2ccc(NC(=O)COc3ccccc3C(C)C)cc2)nc(C)n1 ZINC000028284488 556327299 /nfs/dbraw/zinc/32/72/99/556327299.db2.gz CCKMITGOERNKKW-UHFFFAOYSA-N -1 0 454.552 4.035 40 0 JIABRM COc1cc(/C=C/C(=O)NCCCC(=O)[O-])cc(Br)c1OCc1ccc(C)cc1 ZINC000062715536 569614410 /nfs/dbraw/zinc/61/44/10/569614410.db2.gz FTSDLILOPFGAGU-MDZDMXLPSA-N -1 0 462.340 4.339 40 0 JIABRM COc1cc(/C=C2\NC(=O)N(Cc3ccc(Cl)cc3)C2=O)ccc1OCc1ccc(C(=O)[O-])o1 ZINC000033728357 569632254 /nfs/dbraw/zinc/63/22/54/569632254.db2.gz MTLSXNYCLDNCBB-ZDLGFXPLSA-N -1 0 482.876 4.312 40 0 JIABRM COC(=O)c1ccc(CN2C(=O)S/C(=C/c3ccc(-c4ccc(C(=O)[O-])cc4)o3)C2=O)o1 ZINC000033782306 569634760 /nfs/dbraw/zinc/63/47/60/569634760.db2.gz FGMMNACJAOMPGC-VCHYOVAHSA-N -1 0 453.428 4.261 40 0 JIABRM O=C(COc1cccc(C=C2C(=O)[N-]C(=O)N(c3ccccc3)C2=O)c1)Nc1ccc(F)cc1 ZINC000033825301 569635701 /nfs/dbraw/zinc/63/57/01/569635701.db2.gz RKOQEYINXZVEGO-STZFKDTASA-N -1 0 459.433 4.350 40 0 JIABRM COC(=O)c1ccc(-n2c(C)cc(C=C3C(=O)[N-]C(=O)N(Cc4ccco4)C3=O)c2C)c(C)c1 ZINC000034782526 569659307 /nfs/dbraw/zinc/65/93/07/569659307.db2.gz XFDFHFGXPPBZHK-UDWIEESQSA-N -1 0 461.474 4.284 40 0 JIABRM CCc1ccc(O[C@H](C)c2nnc(SCC(=O)Nc3cccc(C(=O)[O-])c3)n2CC)cc1 ZINC000108047384 569858423 /nfs/dbraw/zinc/85/84/23/569858423.db2.gz UTTXEBJQJDBMQL-OAHLLOKOSA-N -1 0 454.552 4.429 40 0 JIABRM Cc1ccc(N2C(=O)C[C@@H](Sc3ccc(NC(=O)[C@@H]4CC=CC[C@@H]4C(=O)[O-])cc3)C2=O)cc1C ZINC000113560429 569861892 /nfs/dbraw/zinc/86/18/92/569861892.db2.gz UHXGWGDLZPTNPY-BHIFYINESA-N -1 0 478.570 4.333 40 0 JIABRM COc1ccc(Nc2cnn([C@@]34C[C@@H]5C[C@@H](C[C@@](CC(=O)[O-])(C5)C3)C4)c(=O)c2Cl)cc1OC ZINC000217484072 569880058 /nfs/dbraw/zinc/88/00/58/569880058.db2.gz XQUMBCROPUIPGX-NBSXXTPDSA-N -1 0 473.957 4.428 40 0 JIABRM COc1ccc(CCNc2ccc(C(=O)[O-])cc2S(=O)(=O)N[C@@H](C)c2ccccc2)cc1 ZINC000217478302 569880059 /nfs/dbraw/zinc/88/00/59/569880059.db2.gz CUTOKFZGXBLTNF-KRWDZBQOSA-N -1 0 454.548 4.088 40 0 JIABRM CC(=O)c1cccc(NC(=O)COc2c(Br)cc(C(=O)[O-])cc2Br)c1 ZINC000217738785 569881360 /nfs/dbraw/zinc/88/13/60/569881360.db2.gz ZKMQDPJJZBWDGU-UHFFFAOYSA-N -1 0 471.101 4.130 40 0 JIABRM CCc1ccc([N-]S(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3Cl)s2)cc1 ZINC000222634672 569887441 /nfs/dbraw/zinc/88/74/41/569887441.db2.gz XBHNCLJIGRYLHL-UHFFFAOYSA-N -1 0 457.364 4.460 40 0 JIABRM O=C(Nc1nnc(S(=O)(=O)[N-]CCSc2ccccc2)s1)c1ccc(Cl)cc1Cl ZINC000223131262 569900460 /nfs/dbraw/zinc/90/04/60/569900460.db2.gz RRCXVMHTTKSTNJ-UHFFFAOYSA-N -1 0 489.431 4.168 40 0 JIABRM O=C([O-])c1cccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccccn2)c1 ZINC000223548861 569915560 /nfs/dbraw/zinc/91/55/60/569915560.db2.gz RJAUMUNRZCLFAT-XZOQPEGZSA-N -1 0 455.543 4.138 40 0 JIABRM O=C([O-])c1cccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(O)cc2)c1 ZINC000223869912 569925733 /nfs/dbraw/zinc/92/57/33/569925733.db2.gz KSPWTIJZEYWDSZ-PKTZIBPZSA-N -1 0 456.527 4.453 40 0 JIABRM O=C([O-])c1cccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc3c(c2)OCO3)c1 ZINC000224025546 569931029 /nfs/dbraw/zinc/93/10/29/569931029.db2.gz YOKDYWDWAPOTTK-DNQXCXABSA-N -1 0 484.537 4.476 40 0 JIABRM CC(C)Oc1ccc(CCC[N-]S(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)cc1 ZINC000224580333 569949401 /nfs/dbraw/zinc/94/94/01/569949401.db2.gz WLAJAMBRWVHRNI-UHFFFAOYSA-N -1 0 495.026 4.142 40 0 JIABRM Cc1cc(S(=O)(=O)[N-]c2nnc(SCc3ccccc3)s2)ccc1N1CCCC1=O ZINC000224781053 569957349 /nfs/dbraw/zinc/95/73/49/569957349.db2.gz KHPUXLHGACPHGM-UHFFFAOYSA-N -1 0 460.606 4.066 40 0 JIABRM O=C([O-])CN1C(=O)N/C(=C/c2c(OCc3ccc(Br)cc3)ccc3ccccc32)C1=O ZINC000408596008 569966646 /nfs/dbraw/zinc/96/66/46/569966646.db2.gz YOLVOMAQAJKMLQ-YBFXNURJSA-N -1 0 481.302 4.159 40 0 JIABRM CCN(CC)C(=O)c1ccccc1NC(=O)c1ccccc1[N-]S(=O)(=O)c1ccccc1 ZINC000408615893 569975128 /nfs/dbraw/zinc/97/51/28/569975128.db2.gz UFRLWMFLRLAABV-UHFFFAOYSA-N -1 0 451.548 4.222 40 0 JIABRM COc1ccc(CCNC(=O)c2ccccc2[N-]S(=O)(=O)c2ccc(SC)cc2)cc1OC ZINC000408619259 569977193 /nfs/dbraw/zinc/97/71/93/569977193.db2.gz LJAKFRLVCLMPGX-UHFFFAOYSA-N -1 0 486.615 4.199 40 0 JIABRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3cc(Cl)c(O)c(OC)c3)C(=O)[O-])o2)c1 ZINC000408632300 569983586 /nfs/dbraw/zinc/98/35/86/569983586.db2.gz INEJSAJDSIDAEB-SOFYXZRVSA-N -1 0 464.883 4.339 40 0 JIABRM CCOC(=O)COc1ccc(C=C(Sc2n[nH]c(-c3ccc(Cl)cc3)n2)C(=O)[O-])cc1OC ZINC000408632613 569983833 /nfs/dbraw/zinc/98/38/33/569983833.db2.gz FSERNOZXOIOWNU-WQRHYEAKSA-N -1 0 489.937 4.293 40 0 JIABRM C[C@@H](CC(C)(C)c1ccccc1)[N-]S(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2)s1 ZINC000225502308 570000488 /nfs/dbraw/zinc/00/04/88/570000488.db2.gz RWKBLHPCAZIZSM-AWEZNQCLSA-N -1 0 479.027 4.479 40 0 JIABRM CC1=CC[C@H]2C(=O)N(c3ccccc3C(=O)Nc3cc(C(=O)[O-])ccc3Br)C(=O)[C@H]2C1 ZINC000408682937 570013074 /nfs/dbraw/zinc/01/30/74/570013074.db2.gz LTAIHFZYDQIUGF-ZBFHGGJFSA-N -1 0 483.318 4.245 40 0 JIABRM CC1=CC[C@@H]2C(=O)N(c3ccccc3C(=O)Nc3cc(C(=O)[O-])ccc3Br)C(=O)[C@H]2C1 ZINC000408682936 570013128 /nfs/dbraw/zinc/01/31/28/570013128.db2.gz LTAIHFZYDQIUGF-HOCLYGCPSA-N -1 0 483.318 4.245 40 0 JIABRM CCCn1c2ccc(S(=O)(=O)[N-]c3ccccc3C(=O)NC3CCCCC3)cc2sc1=O ZINC000225725169 570017984 /nfs/dbraw/zinc/01/79/84/570017984.db2.gz OGFYEPSYRXWYRP-UHFFFAOYSA-N -1 0 473.620 4.336 40 0 JIABRM CC[C@@H](C)NC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1 ZINC000225742688 570019148 /nfs/dbraw/zinc/01/91/48/570019148.db2.gz KVTPUAZVLJMKJE-QGZVFWFLSA-N -1 0 495.626 4.440 40 0 JIABRM COC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccc(Cl)cc1 ZINC000225783072 570021459 /nfs/dbraw/zinc/02/14/59/570021459.db2.gz AFWAKSFINCFHJZ-UHFFFAOYSA-N -1 0 488.974 4.352 40 0 JIABRM CSc1nnc([N-]S(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccc(Cl)cc2)s1 ZINC000225795390 570022044 /nfs/dbraw/zinc/02/20/44/570022044.db2.gz PCXVBYSCIBQMCT-UHFFFAOYSA-N -1 0 485.037 4.139 40 0 JIABRM CSc1nnc([N-]S(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2Cl)s1 ZINC000225808515 570022886 /nfs/dbraw/zinc/02/28/86/570022886.db2.gz VGACXUJRBJUQQL-UHFFFAOYSA-N -1 0 485.037 4.139 40 0 JIABRM O=C(Nc1nnc(S(=O)(=O)[N-]CCSc2ccc(Cl)cc2)s1)c1ccc(Cl)cc1 ZINC000225815256 570023190 /nfs/dbraw/zinc/02/31/90/570023190.db2.gz GAJBCCDPMFZAHS-UHFFFAOYSA-N -1 0 489.431 4.168 40 0 JIABRM COc1ccc(C(C)C)cc1S(=O)(=O)[N-]c1ccc2sc(C(=O)N3CCOCC3)cc2c1 ZINC000408713361 570025502 /nfs/dbraw/zinc/02/55/02/570025502.db2.gz VHKDFOVVHJRCEF-UHFFFAOYSA-N -1 0 474.604 4.307 40 0 JIABRM CCC(=O)Nc1nnc(S(=O)(=O)[N-]c2cc(Cl)ccc2Oc2cccc(OC)c2)s1 ZINC000225869868 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