smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)c1cccc([N-]S(=O)(=O)c2ccc3c(c2)CCCN3C(=O)c2ccc(F)cc2)c1 ZINC000020766895 195222535 /nfs/dbraw/zinc/22/25/35/195222535.db2.gz MZIFBLXAYJTDGH-UHFFFAOYSA-N -1 1 452.507 4.422 40 0 JIABMM COC(=O)c1cccc(NC(=O)c2cc([N-]S(=O)(=O)c3ccc(C)cc3)ccc2Cl)c1 ZINC000044947958 522237848 /nfs/dbraw/zinc/23/78/48/522237848.db2.gz CWSRRDBJTFAHDT-UHFFFAOYSA-N -1 1 458.923 4.488 40 0 JIABMM COc1ccccc1N1CCN(C(=O)c2ccc([N-]S(=O)(=O)c3ccccc3)cc2Cl)CC1 ZINC000022515530 524551085 /nfs/dbraw/zinc/55/10/85/524551085.db2.gz AOBDUFYZZVYXEC-UHFFFAOYSA-N -1 1 485.993 4.112 40 0 JIABMM COc1ccc(OC[C@@H](C)NC(=O)c2cc([N-]S(=O)(=O)c3ccccc3)ccc2Cl)cc1 ZINC000019933688 555551007 /nfs/dbraw/zinc/55/10/07/555551007.db2.gz BKKAQFFSXIIKBQ-MRXNPFEDSA-N -1 1 474.966 4.347 40 0 JIABMM COc1cccc([N-]S(=O)(=O)c2ccc(OCC(=O)N[C@@H](C)c3ccc(SC)cc3)cc2)c1 ZINC000020021030 555598189 /nfs/dbraw/zinc/59/81/89/555598189.db2.gz ZSIOIDJXRGHRNT-KRWDZBQOSA-N -1 1 486.615 4.474 40 0 JIABMM Cc1nccn1-c1ccccc1CNC(=O)c1ccc([N-]S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000020105532 555639068 /nfs/dbraw/zinc/63/90/68/555639068.db2.gz FTDHOOYQHIPNMS-UHFFFAOYSA-N -1 1 460.559 4.220 40 0 JIABMM Cc1ccc(C)c([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(C)c(NS(C)(=O)=O)c3)cc2)c1 ZINC000010314596 555680566 /nfs/dbraw/zinc/68/05/66/555680566.db2.gz DGZXVFQCWFNMNQ-UHFFFAOYSA-N -1 1 487.603 4.036 40 0 JIABMM COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1cccc([N-]S(=O)(=O)c2ccc(C)cc2)c1C ZINC000010314793 555680825 /nfs/dbraw/zinc/68/08/25/555680825.db2.gz SRDSRZPLLSPTKU-UHFFFAOYSA-N -1 1 498.557 4.160 40 0 JIABMM COc1ccc(CCNC(=O)c2cccc([N-]S(=O)(=O)c3ccc(C)cc3)c2C)cc1OC ZINC000010329928 555687069 /nfs/dbraw/zinc/68/70/69/555687069.db2.gz SPTFQDMRVACGCS-UHFFFAOYSA-N -1 1 468.575 4.094 40 0 JIABMM CC[C@H](C)NC(=O)c1ccccc1NC(=O)c1cccc([N-]S(=O)(=O)c2ccccc2)c1 ZINC000010366895 555698153 /nfs/dbraw/zinc/69/81/53/555698153.db2.gz ORMKFGSIANUKES-KRWDZBQOSA-N -1 1 451.548 4.268 40 0 JIABMM O=C(c1ccccc1)N1CCc2cc(S(=O)(=O)[N-]c3cccc(Br)c3)ccc21 ZINC000028206582 556317337 /nfs/dbraw/zinc/31/73/37/556317337.db2.gz CFVJZDBJESBGCS-UHFFFAOYSA-N -1 1 457.349 4.453 40 0 JIABMM Cc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)NCC3(c4ccccc4)CCOCC3)c2)cc1 ZINC000029343094 556350624 /nfs/dbraw/zinc/35/06/24/556350624.db2.gz PYFQPJFFQAGSGF-UHFFFAOYSA-N -1 1 464.587 4.274 40 0 JIABMM O=C(NCc1ccccc1-n1ccnc1)c1ccc([N-]S(=O)(=O)c2ccccc2)cc1Cl ZINC000030857781 556380586 /nfs/dbraw/zinc/38/05/86/556380586.db2.gz JBDBNYIAZGECPT-UHFFFAOYSA-N -1 1 466.950 4.257 40 0 JIABMM COc1cccc(C=C2C(=O)NC(=O)N(Cc3ccco3)C2=O)c1OCc1cccc(C(=O)[O-])c1 ZINC000033663459 569630241 /nfs/dbraw/zinc/63/02/41/569630241.db2.gz GYENPDHIJAHBAR-XDHOZWIPSA-N -1 1 476.441 4.068 40 0 JIABMM COc1cc([C@H]2[C@H]3C(=O)N(c4ccc(C)cc4)C([O-])=C3ON2c2ccccc2)cc(OC)c1OC ZINC000102762063 569822322 /nfs/dbraw/zinc/82/23/22/569822322.db2.gz RCRXMLUHTZJIIZ-GIFXNVAJSA-N -1 1 474.513 4.072 40 0 JIABMM C=c1c(=Cc2cccn2-c2cccc(C(F)(F)F)c2)c(=O)[n-]c(=S)n1-c1cccc(C)c1 ZINC000111505598 569861007 /nfs/dbraw/zinc/86/10/07/569861007.db2.gz ICWSOHQMVOVSQB-STZFKDTASA-N -1 1 453.489 4.252 40 0 JIABMM O=S(=O)(Cc1ccc(Cl)c(Cl)c1)Nc1ccc(S(=O)(=O)[N-]c2cccnc2)cc1 ZINC000216254329 569878020 /nfs/dbraw/zinc/87/80/20/569878020.db2.gz XJWQEKWNDOKIIC-UHFFFAOYSA-N -1 1 472.375 4.131 40 0 JIABMM COc1ccccc1OCCNC(=O)c1ccc(C)c(S(=O)(=O)[N-]c2ccc(C)cc2C)c1 ZINC000223972298 569929021 /nfs/dbraw/zinc/92/90/21/569929021.db2.gz QXYUQZMCWWVSLW-UHFFFAOYSA-N -1 1 468.575 4.230 40 0 JIABMM COc1cccc([N-]S(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C)c(Cl)c3)cc2)c1 ZINC000408595807 569966552 /nfs/dbraw/zinc/96/65/52/569966552.db2.gz UWOOTEDZUBAQJB-UHFFFAOYSA-N -1 1 460.939 4.475 40 0 JIABMM CC(C)(C)NC(=O)c1ccccc1NC(=O)c1ccc([N-]S(=O)(=O)c2ccccc2)cc1 ZINC000408628142 569981397 /nfs/dbraw/zinc/98/13/97/569981397.db2.gz UVZWLWQUWQMUHV-UHFFFAOYSA-N -1 1 451.548 4.268 40 0 JIABMM COc1ccc(Cl)cc1-c1nnc(SC(=Cc2c(C)[nH]n(-c3ccccc3)c2=O)C(=O)[O-])o1 ZINC000408633051 569984154 /nfs/dbraw/zinc/98/41/54/569984154.db2.gz LEXDRWDKACOLRL-CLXYIWAZSA-N -1 1 484.921 4.498 40 0 JIABMM CCOc1c(C=C(Sc2nc(-c3cc(OC)cc(OC)c3)n[nH]2)C(=O)[O-])cccc1OC ZINC000408633651 569984703 /nfs/dbraw/zinc/98/47/03/569984703.db2.gz OJMIWJPJAMTFNI-WQRHYEAKSA-N -1 1 457.508 4.114 40 0 JIABMM COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)Nc3ccc(C)cc3C)cc2)cc1F ZINC000408694028 570016647 /nfs/dbraw/zinc/01/66/47/570016647.db2.gz HJWFLHZFZFKNHD-UHFFFAOYSA-N -1 1 464.540 4.053 40 0 JIABMM CCOC(=O)c1cccc([N-]S(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)c1 ZINC000225745309 570019362 /nfs/dbraw/zinc/01/93/62/570019362.db2.gz VDZXUKUCUOJXCD-UHFFFAOYSA-N -1 1 468.556 4.089 40 0 JIABMM O=C1NC(=Cc2cc(Cl)cc(I)c2[O-])C(=O)N1c1ccc(Cl)cc1 ZINC000409235848 570179626 /nfs/dbraw/zinc/17/96/26/570179626.db2.gz COHBSYNZXRQZNQ-AWNIVKPZSA-N -1 1 475.069 4.401 40 0 JIABMM O=C(OC1=C([O-])N(c2ccccc2C(F)(F)F)C(=O)[C@@H]1OC(=O)c1ccccc1)c1ccccc1 ZINC000409289338 570193458 /nfs/dbraw/zinc/19/34/58/570193458.db2.gz MAIXFTUBKMNHAB-BGYRXZFFSA-N -1 1 483.398 4.030 40 0 JIABMM COC(=O)c1cccc(NC(=O)c2ccc(C)c(S(=O)(=O)[N-]c3ccccc3C)c2)c1C ZINC000408547847 570193929 /nfs/dbraw/zinc/19/39/29/570193929.db2.gz NWRMPHVNBVXQCQ-UHFFFAOYSA-N -1 1 452.532 4.452 40 0 JIABMM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)N3CCN(Cc4ccccc4)CC3)ccc2C)c1 ZINC000408547722 570193963 /nfs/dbraw/zinc/19/39/63/570193963.db2.gz LYYATDFLSDGIKB-UHFFFAOYSA-N -1 1 463.603 4.062 40 0 JIABMM COc1ccccc1CNC(=O)COc1ccc(S(=O)(=O)[N-]c2ccc(Cl)c(Cl)c2)cc1 ZINC000408557753 570198481 /nfs/dbraw/zinc/19/84/81/570198481.db2.gz ORKFQQYQNJTDIP-UHFFFAOYSA-N -1 1 495.384 4.498 40 0 JIABMM CCOC(=O)Nc1cc(S(=O)(=O)[N-]c2ccc(I)cc2)ccc1OCC ZINC000408585084 570207809 /nfs/dbraw/zinc/20/78/09/570207809.db2.gz CHCJORKVGLLSJW-UHFFFAOYSA-N -1 1 490.319 4.059 40 0 JIABMM CCc1cccc(C)c1NC(=O)COc1ccc(S(=O)(=O)[N-]c2cccc(OC)c2)cc1 ZINC000408589434 570208793 /nfs/dbraw/zinc/20/87/93/570208793.db2.gz HPDAXMNPJMQVDB-UHFFFAOYSA-N -1 1 454.548 4.384 40 0 JIABMM COc1ccc(CN(C)C(=O)c2ccc(C)c(S(=O)(=O)[N-]c3ccccc3C)c2)cc1OC ZINC000020493274 523999824 /nfs/dbraw/zinc/99/98/24/523999824.db2.gz AGGKAKDMPIARLX-UHFFFAOYSA-N -1 1 468.575 4.394 40 0 JIABMM COc1ccc(CNC(=O)c2cc([N-]S(=O)(=O)c3ccccc3)ccc2Cl)c(OC)c1OC ZINC000044849601 524065692 /nfs/dbraw/zinc/06/56/92/524065692.db2.gz ZIUWMQDFTPXEKR-UHFFFAOYSA-N -1 1 490.965 4.097 40 0 JIABMM COc1ccc([C@@H](C)NC(=O)c2ccc([N-]S(=O)(=O)c3ccccc3)c(C)c2)cc1OC ZINC000044847849 525143518 /nfs/dbraw/zinc/14/35/18/525143518.db2.gz KTTPIQUNJXYVKV-QGZVFWFLSA-N -1 1 454.548 4.304 40 0 JIABMM Cc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)N3CCN(c4cccc(C)c4C)CC3)c2)cc1 ZINC000013679102 555570562 /nfs/dbraw/zinc/57/05/62/555570562.db2.gz IEIRZSMPDFLEBT-UHFFFAOYSA-N -1 1 463.603 4.375 40 0 JIABMM COc1ccc(CNC(=O)c2ccc([N-]S(=O)(=O)c3ccccc3)cc2Cl)cc1OC ZINC000020038325 555612100 /nfs/dbraw/zinc/61/21/00/555612100.db2.gz XRCDRNKKZHPISY-UHFFFAOYSA-N -1 1 460.939 4.088 40 0 JIABMM Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)Nc3ccccc3C(=O)NC(C)C)cc2C)cc1 ZINC000010368885 555699011 /nfs/dbraw/zinc/69/90/11/555699011.db2.gz XOPKEALMCASIQI-UHFFFAOYSA-N -1 1 465.575 4.495 40 0 JIABMM CSc1ccc(S(=O)(=O)[N-]c2ccc(Oc3ccccc3)cc2)cc1C(=O)N1CCOCC1 ZINC000026117057 556246651 /nfs/dbraw/zinc/24/66/51/556246651.db2.gz PPSNHXNHDVCAFU-UHFFFAOYSA-N -1 1 484.599 4.474 40 0 JIABMM COc1ccc([N-]S(=O)(=O)c2ccc(SC)c(C(=O)N3CCCCCC3)c2)cc1OC ZINC000026119759 556248429 /nfs/dbraw/zinc/24/84/29/556248429.db2.gz BVDFZLISFOCFJO-UHFFFAOYSA-N -1 1 464.609 4.243 40 0 JIABMM COC(=O)c1cccc([N-]S(=O)(=O)c2ccc(SC)c(C(=O)N3CCCCCC3)c2)c1 ZINC000026120883 556249432 /nfs/dbraw/zinc/24/94/32/556249432.db2.gz RVCJJVFXCZCNCD-UHFFFAOYSA-N -1 1 462.593 4.012 40 0 JIABMM COc1ccc(CN(C)C(=O)c2cc([N-]S(=O)(=O)c3ccccc3)ccc2Cl)cc1OC ZINC000030849167 556376886 /nfs/dbraw/zinc/37/68/86/556376886.db2.gz AJURLSMPIFFKCV-UHFFFAOYSA-N -1 1 474.966 4.430 40 0 JIABMM O=C(NCCCN1CCc2ccccc21)c1ccc([N-]S(=O)(=O)c2ccccc2)cc1Cl ZINC000030851920 556377938 /nfs/dbraw/zinc/37/79/38/556377938.db2.gz SYTFEIJDNWISIQ-UHFFFAOYSA-N -1 1 469.994 4.323 40 0 JIABMM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)NCc3ccccc3-n3ccnc3)ccc2C)cc1 ZINC000030862754 556382432 /nfs/dbraw/zinc/38/24/32/556382432.db2.gz KBURIUMRSBTNSX-UHFFFAOYSA-N -1 1 460.559 4.220 40 0 JIABMM O=C(c1cc([N-]S(=O)(=O)c2ccccc2)ccc1Cl)N1CCN(c2ccccc2F)CC1 ZINC000038752856 569806413 /nfs/dbraw/zinc/80/64/13/569806413.db2.gz VTAOXOBEPZJFCU-UHFFFAOYSA-N -1 1 473.957 4.242 40 0 JIABMM O=C([O-])c1ccccc1[C@H]1c2c(O)n(-c3ccc(Br)cc3)c(O)c2ON1c1ccccc1 ZINC000102755857 569821224 /nfs/dbraw/zinc/82/12/24/569821224.db2.gz QPELFQUWYHBPOB-HKBOAZHASA-N -1 1 493.313 4.198 40 0 JIABMM COc1cc(OC)c([C@H]2[C@H]3C(=O)N(c4ccc(C)cc4C)C([O-])=C3ON2c2ccccc2)cc1OC ZINC000102766925 569823103 /nfs/dbraw/zinc/82/31/03/569823103.db2.gz XDQFJJPVPZJBNG-UODIDJSMSA-N -1 1 488.540 4.380 40 0 JIABMM COc1ccc([C@H]2[C@H]3C(=O)N(c4cccc(C)c4)C([O-])=C3ON2c2ccccc2)c(OC)c1OC ZINC000102767092 569823188 /nfs/dbraw/zinc/82/31/88/569823188.db2.gz PMPHXELDAIEPJO-OTNCWRBYSA-N -1 1 474.513 4.072 40 0 JIABMM COc1ccc([C@H]2[C@@H]3C(=O)N(c4cccc(C)c4)C([O-])=C3ON2c2ccccc2C)c(OC)c1 ZINC000137549979 569864955 /nfs/dbraw/zinc/86/49/55/569864955.db2.gz TUNZUIDDKABGKM-CCDWMCETSA-N -1 1 458.514 4.372 40 0 JIABMM C[C@@H]1CCCCN1c1nc2c(c(=O)[n-]1)[C@H](C(=O)Nc1ccc(Oc3ccccc3)cc1)CC(=O)N2 ZINC000139089831 569867044 /nfs/dbraw/zinc/86/70/44/569867044.db2.gz QPGRGYJGQALLCH-OXQOHEQNSA-N -1 1 473.533 4.006 40 0 JIABMM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)NCc3ccccc3-n3ccnc3)ccc2C)c1 ZINC000216271797 569878045 /nfs/dbraw/zinc/87/80/45/569878045.db2.gz CFRWAVUHTCRUJU-UHFFFAOYSA-N -1 1 460.559 4.220 40 0 JIABMM Cc1cc(C(=O)NCC2(c3ccccc3)CCOCC2)ccc1[N-]S(=O)(=O)c1ccccc1 ZINC000222733233 569889778 /nfs/dbraw/zinc/88/97/78/569889778.db2.gz PDFBREPHKXRKQR-UHFFFAOYSA-N -1 1 464.587 4.274 40 0 JIABMM O=S(=O)([N-]c1ccc2c(c1)N(S(=O)(=O)c1ccc(Cl)cc1)CC2)c1ccc(F)cc1 ZINC000222988329 569896287 /nfs/dbraw/zinc/89/62/87/569896287.db2.gz KMUJZBGLVLHBJV-UHFFFAOYSA-N -1 1 466.943 4.031 40 0 JIABMM CC[C@H](C)NC(=O)COc1ccc(S(=O)(=O)[N-]c2cccc(C(F)(F)F)c2)cc1Cl ZINC000408593980 569965279 /nfs/dbraw/zinc/96/52/79/569965279.db2.gz RBTDMIXDYAKMPI-LBPRGKRZSA-N -1 1 464.893 4.453 40 0 JIABMM O=C(COc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1Cl)NCc1ccc(Cl)cc1 ZINC000408593995 569965300 /nfs/dbraw/zinc/96/53/00/569965300.db2.gz RIKIVWHUYMTXMM-UHFFFAOYSA-N -1 1 465.358 4.489 40 0 JIABMM COc1ccc(NC(=O)COc2ccc(S(=O)(=O)[N-]c3ccccc3)cc2Cl)cc1OC ZINC000408600684 569968637 /nfs/dbraw/zinc/96/86/37/569968637.db2.gz BZRNUNQIDPGKQT-UHFFFAOYSA-N -1 1 476.938 4.176 40 0 JIABMM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc4c(c3)sc(=O)n4C)ccc2C)c1 ZINC000225036292 569970662 /nfs/dbraw/zinc/97/06/62/569970662.db2.gz DGJTXAPOVDRTDV-UHFFFAOYSA-N -1 1 467.572 4.270 40 0 JIABMM COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccc(C)c(S(=O)(=O)[N-]c2cccc(C)c2)c1 ZINC000408613299 569973281 /nfs/dbraw/zinc/97/32/81/569973281.db2.gz WEDCHJWDBCQTKU-UHFFFAOYSA-N -1 1 498.557 4.160 40 0 JIABMM O=C1CCC(=O)N1c1ccc(S(=O)(=O)[N-]c2ccc(CSc3ccccc3)cc2)cc1 ZINC000225078587 569973628 /nfs/dbraw/zinc/97/36/28/569973628.db2.gz SBXRHWOAWPFFIB-UHFFFAOYSA-N -1 1 452.557 4.433 40 0 JIABMM COc1ccc(Cl)cc1-c1n[nH]c(SC(=Cc2cc(OC)c(OC)c(OC)c2)C(=O)[O-])n1 ZINC000408631659 569983076 /nfs/dbraw/zinc/98/30/76/569983076.db2.gz LBMGKODVHAQPTE-MFOYZWKCSA-N -1 1 477.926 4.377 40 0 JIABMM COC(=O)c1cccc([N-]S(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2Cl)c1 ZINC000225802255 570022454 /nfs/dbraw/zinc/02/24/54/570022454.db2.gz SVONPFULDLMYCD-UHFFFAOYSA-N -1 1 488.974 4.352 40 0 JIABMM COc1ccc(OC)c([C@@H](C)NC(=O)c2ccc(C)c(S(=O)(=O)[N-]c3ccccc3)c2)c1 ZINC000225870644 570025857 /nfs/dbraw/zinc/02/58/57/570025857.db2.gz UANNWLCQBVHWSW-QGZVFWFLSA-N -1 1 454.548 4.304 40 0 JIABMM Cc1c(Cl)cccc1[N-]S(=O)(=O)c1ccc(NC(=O)[C@@H]2COc3ccccc3O2)cc1 ZINC000408920617 570077040 /nfs/dbraw/zinc/07/70/40/570077040.db2.gz KISPDTLIUSDAMF-NRFANRHFSA-N -1 1 458.923 4.228 40 0 JIABMM C=C(OCCCC)c1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCCC[C@H]4C)[n-]c(=O)c32)cc1 ZINC000253620376 570105261 /nfs/dbraw/zinc/10/52/61/570105261.db2.gz MLSGEINZNZXCBA-OXQOHEQNSA-N -1 1 479.581 4.413 40 0 JIABMM COc1cccc([N-]S(=O)(=O)c2ccc(OCC(=O)Nc3cccc(Cl)c3C)cc2)c1 ZINC000408588257 570208492 /nfs/dbraw/zinc/20/84/92/570208492.db2.gz FGWVRJIWQKGCQP-UHFFFAOYSA-N -1 1 460.939 4.475 40 0 JIABMM COc1ccc(CNC(=O)c2ccc([N-]S(=O)(=O)c3ccc(C)cc3)cc2Cl)cc1OC ZINC000044903414 524066735 /nfs/dbraw/zinc/06/67/35/524066735.db2.gz FSMYVZGLCJBQHR-UHFFFAOYSA-N -1 1 474.966 4.396 40 0 JIABMM Cc1ccccc1NS(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc(N3CCCC3=O)c(C)c2)cc1 ZINC000020450511 525272146 /nfs/dbraw/zinc/27/21/46/525272146.db2.gz XYKKGIDAEDKMQM-UHFFFAOYSA-N -1 1 499.614 4.032 40 0 JIABMM CCOC(=O)c1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(F)cc3)c(F)c2)cc1 ZINC000008810876 554691532 /nfs/dbraw/zinc/69/15/32/554691532.db2.gz ZGYYVZVMCGDZEY-UHFFFAOYSA-N -1 1 460.458 4.195 40 0 JIABMM COc1ccc(-c2nnc(NC(=O)c3cccc([N-]S(=O)(=O)c4ccc(C)cc4)c3)o2)cc1 ZINC000009062251 554879450 /nfs/dbraw/zinc/87/94/50/554879450.db2.gz QPYOFTNUYRVVEM-UHFFFAOYSA-N -1 1 464.503 4.107 40 0 JIABMM CCn1c2ccc(S(=O)(=O)[N-]c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2oc1=O ZINC000019936892 555554437 /nfs/dbraw/zinc/55/44/37/555554437.db2.gz ZRZVZUBJXGAHBT-UHFFFAOYSA-N -1 1 454.348 4.453 40 0 JIABMM O=C(Nc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1)c1cccc(CN2CCOCC2)c1 ZINC000020050282 555619418 /nfs/dbraw/zinc/61/94/18/555619418.db2.gz FAVNRYNMZNETHJ-UHFFFAOYSA-N -1 1 485.993 4.225 40 0 JIABMM COc1ccc(-c2nnc(NC(=O)c3ccc([N-]S(=O)(=O)c4ccc(C)cc4)cc3)o2)cc1 ZINC000020571396 555823617 /nfs/dbraw/zinc/82/36/17/555823617.db2.gz MAKJJPOVHHSRPU-UHFFFAOYSA-N -1 1 464.503 4.107 40 0 JIABMM COc1cc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3cccc(Cl)c3)cc2)cc(OC)c1OC ZINC000015438765 555908871 /nfs/dbraw/zinc/90/88/71/555908871.db2.gz YRSYWVWLWBOKKE-UHFFFAOYSA-N -1 1 476.938 4.419 40 0 JIABMM CSc1ccc(S(=O)(=O)[N-]c2ccc(NC(C)=O)cc2)cc1C(=O)N1CCCCCC1 ZINC000026120416 556249192 /nfs/dbraw/zinc/24/91/92/556249192.db2.gz AAAASRKSGKOXAY-UHFFFAOYSA-N -1 1 461.609 4.184 40 0 JIABMM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(N4CCCC4=O)cc3)ccc2C)cc1 ZINC000017605302 556262757 /nfs/dbraw/zinc/26/27/57/556262757.db2.gz OLIKXRRLMHGBBR-UHFFFAOYSA-N -1 1 463.559 4.483 40 0 JIABMM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(N4CCOCC4)cc3)ccc2C)c1 ZINC000027632850 556301329 /nfs/dbraw/zinc/30/13/29/556301329.db2.gz PSPVBOSCECFECL-UHFFFAOYSA-N -1 1 465.575 4.193 40 0 JIABMM COc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(C)c(C)c4)C([O-])=C3ON2c2ccc(OC)cc2)cc1 ZINC000100868708 569772890 /nfs/dbraw/zinc/77/28/90/569772890.db2.gz MDYJMTVBUCUDLE-SDHOMARFSA-N -1 1 458.514 4.372 40 0 JIABMM COc1ccc(CN(C)C(=O)c2cccc([N-]S(=O)(=O)c3ccccc3)c2C)cc1OC ZINC000038756783 569807359 /nfs/dbraw/zinc/80/73/59/569807359.db2.gz RFDWXHNRHVIQEJ-UHFFFAOYSA-N -1 1 454.548 4.085 40 0 JIABMM C[C@H](NC(=O)c1cc([N-]S(=O)(=O)c2ccccc2)ccc1Cl)c1ccc(S(C)(=O)=O)cc1 ZINC000223867623 569925650 /nfs/dbraw/zinc/92/56/50/569925650.db2.gz JBJXSHTXVYULBN-HNNXBMFYSA-N -1 1 493.006 4.035 40 0 JIABMM Cc1ccc(S(=O)(=O)[N-]c2ccc(Cl)c(C(=O)NCCOc3ccc(F)cc3)c2)cc1 ZINC000224401678 569943423 /nfs/dbraw/zinc/94/34/23/569943423.db2.gz GLNQNMAGKSMTCR-UHFFFAOYSA-N -1 1 462.930 4.397 40 0 JIABMM CC(C)n1c2ccc([N-]S(=O)(=O)c3ccc4c(c3)sc(=O)n4C(C)C)cc2sc1=O ZINC000225183751 569980896 /nfs/dbraw/zinc/98/08/96/569980896.db2.gz XVABITVEOMURKI-UHFFFAOYSA-N -1 1 463.606 4.402 40 0 JIABMM CSc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)N3CCCCC3)cc2)cc1NC(=O)C(C)C ZINC000225211045 569982774 /nfs/dbraw/zinc/98/27/74/569982774.db2.gz MCZUVTYDCPYJIA-UHFFFAOYSA-N -1 1 475.636 4.430 40 0 JIABMM COc1cc(OC)cc(-c2n[nH]c(SC(=Cc3ccc(OC)c(Br)c3)C(=O)[O-])n2)c1 ZINC000408634281 569985048 /nfs/dbraw/zinc/98/50/48/569985048.db2.gz TWAOYXJSJDCPSR-IDUWFGFVSA-N -1 1 492.351 4.478 40 0 JIABMM CCn1c(C)cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC)c([N-]S(C)(=O)=O)c2)c1C ZINC000225477797 569998655 /nfs/dbraw/zinc/99/86/55/569998655.db2.gz RRGLCRMPMMAZEH-PKTZIBPZSA-N -1 1 499.662 4.077 40 0 JIABMM CC(=O)N1CCc2cc(S(=O)(=O)[N-]c3cccc(C(=O)Nc4ccc(C)cc4C)c3)ccc21 ZINC000408676620 570010800 /nfs/dbraw/zinc/01/08/00/570010800.db2.gz BAMFCMFQIFWFCS-UHFFFAOYSA-N -1 1 463.559 4.266 40 0 JIABMM COc1cc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)ccc1F ZINC000408681497 570012576 /nfs/dbraw/zinc/01/25/76/570012576.db2.gz WVWNZTXWODHFJW-UHFFFAOYSA-N -1 1 470.931 4.089 40 0 JIABMM CCCn1c(=O)sc2cc(S(=O)(=O)[N-]c3ccc(C(=O)OCC)c(Cl)c3)ccc21 ZINC000225729956 570018375 /nfs/dbraw/zinc/01/83/75/570018375.db2.gz NPGGORVGCTWGID-UHFFFAOYSA-N -1 1 454.957 4.104 40 0 JIABMM O=c1sc2cc(S(=O)(=O)[N-]c3ccc4c(c3)OCCO4)ccc2n1Cc1ccccc1Cl ZINC000225799828 570022314 /nfs/dbraw/zinc/02/23/14/570022314.db2.gz ROUBUEZUEPCKQV-UHFFFAOYSA-N -1 1 488.974 4.337 40 0 JIABMM COc1ccc(S(=O)(=O)[N-]c2ccc(Br)c(C)c2)cc1C(=O)N1CCC(C)CC1 ZINC000408705504 570024643 /nfs/dbraw/zinc/02/46/43/570024643.db2.gz HFOLGXYJZAHCGG-UHFFFAOYSA-N -1 1 481.412 4.439 40 0 JIABMM CCOc1ccc(S(=O)(=O)[N-]c2ccc3sc(C(=O)N4CCOCC4)cc3c2)cc1Cl ZINC000408713416 570025473 /nfs/dbraw/zinc/02/54/73/570025473.db2.gz XUTYERJVEDMEII-UHFFFAOYSA-N -1 1 480.995 4.227 40 0 JIABMM CCOC(=O)C1=C(C)NC(SCc2cccc(C(=O)[O-])c2)=N[C@@H]1c1ccc(OC)c(OC)c1 ZINC000408865048 570057861 /nfs/dbraw/zinc/05/78/61/570057861.db2.gz AHOWZYVBAKCBLN-OAQYLSRUSA-N -1 1 470.547 4.173 40 0 JIABMM C=C1N=C(SCc2cccc(C(=O)[O-])c2)N[C@H](c2ccc(OC)c(OC)c2)C1C(=O)OCC ZINC000408865048 570057863 /nfs/dbraw/zinc/05/78/63/570057863.db2.gz AHOWZYVBAKCBLN-OAQYLSRUSA-N -1 1 470.547 4.173 40 0 JIABMM COc1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)[N-]c2cccc(Cl)c2C)cc1 ZINC000408907222 570071156 /nfs/dbraw/zinc/07/11/56/570071156.db2.gz MXRMRADBESEUDD-UHFFFAOYSA-N -1 1 460.939 4.475 40 0 JIABMM O=C(CN1C(=O)S/C(=C/c2ccc([O-])c(Br)c2)C1=O)Nc1cccc(Cl)c1 ZINC000409175695 570156722 /nfs/dbraw/zinc/15/67/22/570156722.db2.gz UPJBDXIGSXYCSV-VIZOYTHASA-N -1 1 467.728 4.483 40 0 JIABMM COc1ccc(CCNC(=O)c2ccc(C)c(S(=O)(=O)[N-]c3ccc(C)cc3C)c2)cc1OC ZINC000408546887 570193687 /nfs/dbraw/zinc/19/36/87/570193687.db2.gz HBWNRCLOAVVRID-UHFFFAOYSA-N -1 1 482.602 4.402 40 0 JIABMM Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)Nc3ccccc3C(=O)NCC(C)C)cc2)cc1 ZINC000408547729 570193942 /nfs/dbraw/zinc/19/39/42/570193942.db2.gz MAXDRQGARIWIOX-UHFFFAOYSA-N -1 1 465.575 4.434 40 0 JIABMM COC(=O)c1ccc(NC(=O)c2cc([N-]S(=O)(=O)c3ccc(C)cc3)ccc2Cl)cc1 ZINC000020487518 522119962 /nfs/dbraw/zinc/11/99/62/522119962.db2.gz AIWIFLPOVLQFCY-UHFFFAOYSA-N -1 1 458.923 4.488 40 0 JIABMM COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)[N-]c3ccc(Br)cc3)cc2)cc1 ZINC000020455397 523909766 /nfs/dbraw/zinc/90/97/66/523909766.db2.gz HGGMKCZUOGHEHX-UHFFFAOYSA-N -1 1 475.364 4.440 40 0 JIABMM Cc1ccccc1N1OC2=C([O-])N(c3ccc(Br)cc3)C(=O)[C@@H]2[C@@H]1c1ccco1 ZINC000006142153 525226608 /nfs/dbraw/zinc/22/66/08/525226608.db2.gz WNFAMPZKOSCDDN-HSALFYBXSA-N -1 1 453.292 4.402 40 0 JIABMM Cc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)NCc2ccccc2-n2ccnc2)ccc1C ZINC000022518944 525271046 /nfs/dbraw/zinc/27/10/46/525271046.db2.gz JVHXWTAQMRQVJH-UHFFFAOYSA-N -1 1 460.559 4.220 40 0 JIABMM Cc1ccc(NS(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(N4CCCC4=O)c(C)c3)cc2)cc1 ZINC000020456032 525301519 /nfs/dbraw/zinc/30/15/19/525301519.db2.gz PWSLGZRCDSLIPB-UHFFFAOYSA-N -1 1 499.614 4.032 40 0 JIABMM Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)NCc3ccc4c(c3)OCO4)c(Cl)c2)cc1 ZINC000044901456 525600375 /nfs/dbraw/zinc/60/03/75/525600375.db2.gz ANZKSVYKBJXXPJ-UHFFFAOYSA-N -1 1 458.923 4.108 40 0 JIABMM Cc1ccc(S(=O)(=O)[N-]c2ccc(Cl)c(C(=O)N3CCN(c4ccccc4)CC3)c2)cc1 ZINC000022533550 525604209 /nfs/dbraw/zinc/60/42/09/525604209.db2.gz STRIWLNOGNWNLA-UHFFFAOYSA-N -1 1 469.994 4.412 40 0 JIABMM Cc1nccn1-c1ccccc1CNC(=O)c1cccc([N-]S(=O)(=O)c2ccccc2)c1C ZINC000022529992 527386226 /nfs/dbraw/zinc/38/62/26/527386226.db2.gz BVJIKKWEJHPHJM-UHFFFAOYSA-N -1 1 460.559 4.220 40 0 JIABMM COc1ccc([C@H]2CC(=O)Nc3nc(SCc4ccc(Cl)cc4)[n-]c(=O)c32)cc1OC ZINC000013567288 555504405 /nfs/dbraw/zinc/50/44/05/555504405.db2.gz KZSVNZYYNGTEDZ-OAHLLOKOSA-N -1 1 457.939 4.207 40 0 JIABMM COc1ccc([C@H]2CC(=O)Nc3nc(SCc4cccc(Cl)c4)[n-]c(=O)c32)cc1OC ZINC000013567372 555504979 /nfs/dbraw/zinc/50/49/79/555504979.db2.gz SGJXJPLKCLUZLX-OAHLLOKOSA-N -1 1 457.939 4.207 40 0 JIABMM COc1ccc([C@@H](C)NC(=O)COc2ccc(S(=O)(=O)[N-]c3ccccc3)cc2Cl)cc1 ZINC000020023078 555600937 /nfs/dbraw/zinc/60/09/37/555600937.db2.gz CXJDAYOBKBONQL-MRXNPFEDSA-N -1 1 474.966 4.406 40 0 JIABMM COc1ccc(CCC(=O)Nc2ccc(S(=O)(=O)[N-]c3ccccc3C)cc2)cc1OC ZINC000020108292 555643234 /nfs/dbraw/zinc/64/32/34/555643234.db2.gz KZGQESWYHLLRTR-UHFFFAOYSA-N -1 1 454.548 4.384 40 0 JIABMM COC(=O)c1ccc(Cl)c(NC(=O)c2ccc([N-]S(=O)(=O)c3ccccc3)c(C)c2)c1 ZINC000010314952 555681297 /nfs/dbraw/zinc/68/12/97/555681297.db2.gz NMISZTVBLJABOW-UHFFFAOYSA-N -1 1 458.923 4.488 40 0 JIABMM COc1ccc([N-]S(=O)(=O)c2ccc(SC)c(C(=O)N3CCC(C)CC3)c2)cc1OC ZINC000026118344 556247654 /nfs/dbraw/zinc/24/76/54/556247654.db2.gz PMDXFRXLCUDNPJ-UHFFFAOYSA-N -1 1 464.609 4.099 40 0 JIABMM COc1ccc([C@H]2[C@H]3C(=O)N(c4cccc(C)c4)C([O-])=C3ON2c2ccccc2)c(OC)c1OC ZINC000017920709 556271667 /nfs/dbraw/zinc/27/16/67/556271667.db2.gz PMPHXELDAIEPJO-SLSDLSHTSA-N -1 1 474.513 4.072 40 0 JIABMM COc1cc(C2=C(C)[C@H]3C[N@@H+](CC=C3c3ccc(Cl)cc3)C2)c(S(=O)(=O)[O-])cc1OC ZINC000032069543 556413095 /nfs/dbraw/zinc/41/30/95/556413095.db2.gz AJRJLOQSWBKZCW-LJQANCHMSA-N -1 1 461.967 4.406 40 0 JIABMM COc1cc(C2=C(C)[C@H]3CN(CC=C3c3ccc(Cl)cc3)C2)c(S(=O)(=O)[O-])cc1OC ZINC000032069543 556413096 /nfs/dbraw/zinc/41/30/96/556413096.db2.gz AJRJLOQSWBKZCW-LJQANCHMSA-N -1 1 461.967 4.406 40 0 JIABMM O=C(Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1)C1CCN(Cc2ccc(Cl)cc2)CC1 ZINC000039755422 569811320 /nfs/dbraw/zinc/81/13/20/569811320.db2.gz GNFVQFZKUBULDI-UHFFFAOYSA-N -1 1 491.038 4.448 40 0 JIABMM COc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(C)cc4)C([O-])=C3ON2c2ccccc2)c(OC)c1OC ZINC000102764402 569822753 /nfs/dbraw/zinc/82/27/53/569822753.db2.gz ZTEOPLWWROPHFW-OTNCWRBYSA-N -1 1 474.513 4.072 40 0 JIABMM COc1ccc(Nc2nc3c(c(=O)[n-]2)[C@H](C(=O)Nc2ccc(Oc4ccccc4)cc2)CC(=O)N3)cc1 ZINC000040399862 569826872 /nfs/dbraw/zinc/82/68/72/569826872.db2.gz ZWCMXCJZZZAPCY-OAQYLSRUSA-N -1 1 497.511 4.379 40 0 JIABMM Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)N[C@@H](C)c3ccc4c(c3)OCCO4)cc2)cc1 ZINC000222680632 569888399 /nfs/dbraw/zinc/88/83/99/569888399.db2.gz NWNHAXSAIOGIAF-KRWDZBQOSA-N -1 1 452.532 4.058 40 0 JIABMM Cc1cc(C(=O)N[C@H](C)c2ccc3c(c2)OCCO3)ccc1[N-]S(=O)(=O)c1ccccc1 ZINC000222689606 569888595 /nfs/dbraw/zinc/88/85/95/569888595.db2.gz YAQVFCKSQIAWIC-QGZVFWFLSA-N -1 1 452.532 4.058 40 0 JIABMM 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ZINC000223944508 569928036 /nfs/dbraw/zinc/92/80/36/569928036.db2.gz BBFGTXRNWIQFCF-UHFFFAOYSA-N -1 1 452.576 4.475 40 0 JIABMM COc1cccc(OCCNC(=O)c2ccc(C)c(S(=O)(=O)[N-]c3cccc(C)c3C)c2)c1 ZINC000223946376 569928068 /nfs/dbraw/zinc/92/80/68/569928068.db2.gz LJSBOJVPPFJZRJ-UHFFFAOYSA-N -1 1 468.575 4.230 40 0 JIABMM COc1ccc(OC)c([C@@H](C)NC(=O)c2cccc([N-]S(=O)(=O)c3ccccc3)c2C)c1 ZINC000224587914 569949724 /nfs/dbraw/zinc/94/97/24/569949724.db2.gz UFJBHLTVVHLMNO-QGZVFWFLSA-N -1 1 454.548 4.304 40 0 JIABMM COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(Cl)s2)cc1[N-]S(C)(=O)=O ZINC000225471315 569998203 /nfs/dbraw/zinc/99/82/03/569998203.db2.gz HXBKYRZBEZPUNG-MOPGFXCFSA-N -1 1 495.051 4.354 40 0 JIABMM COc1ccc(NS(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(OC)c(C(C)C)c3)cc2)cc1 ZINC000408695375 570017792 /nfs/dbraw/zinc/01/77/92/570017792.db2.gz SSYFGMFDEYYBKD-UHFFFAOYSA-N -1 1 490.603 4.429 40 0 JIABMM CCCn1c(=O)sc2cc(S(=O)(=O)[N-]c3ccc(Cl)c(C(=O)OCC)c3)ccc21 ZINC000225729916 570018401 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CCc1ccc(OCCNC(=O)c2ccc(C)c([N-]S(=O)(=O)c3ccc(C)cc3)c2)cc1 ZINC000224085551 569932828 /nfs/dbraw/zinc/93/28/28/569932828.db2.gz NJCDGXXQTKADMZ-UHFFFAOYSA-N -1 1 452.576 4.475 40 0 JIABMM Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)N3CCN(c4cccc(C)c4C)CC3)cc2)cc1 ZINC000408618522 569976745 /nfs/dbraw/zinc/97/67/45/569976745.db2.gz KRHJFIWPSBQLGF-UHFFFAOYSA-N -1 1 463.603 4.375 40 0 JIABMM COc1ccc(OC)c([C@H](C)NC(=O)c2ccc([N-]S(=O)(=O)c3ccccc3)c(C)c2)c1 ZINC000225134175 569977088 /nfs/dbraw/zinc/97/70/88/569977088.db2.gz RVGGPDDOABXEQB-KRWDZBQOSA-N -1 1 454.548 4.304 40 0 JIABMM Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)N3CCN(C/C=C/c4ccccc4)CC3)cc2)cc1 ZINC000408626970 569980935 /nfs/dbraw/zinc/98/09/35/569980935.db2.gz YRGFYDKZSHOXRM-VMPITWQZSA-N -1 1 475.614 4.267 40 0 JIABMM COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)[N-]c3cc(C)ccc3C)cc2)cc1OC ZINC000408922398 570077612 /nfs/dbraw/zinc/07/76/12/570077612.db2.gz ALHLUWTYEMABQS-UHFFFAOYSA-N -1 1 454.548 4.303 40 0 JIABMM 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CSc1ccc(S(=O)(=O)[N-]c2cccc(NC(C)=O)c2)cc1C(=O)N1CCCCCC1 ZINC000026120763 556249135 /nfs/dbraw/zinc/24/91/35/556249135.db2.gz TWGYDEPXYZCEPA-UHFFFAOYSA-N -1 1 461.609 4.184 40 0 JIABMM COc1ccccc1N1CCN(C(=O)c2ccc(C)c(S(=O)(=O)[N-]c3cccc(C)c3)c2)CC1 ZINC000017333541 556259113 /nfs/dbraw/zinc/25/91/13/556259113.db2.gz SRNWKNNZSYJNQS-UHFFFAOYSA-N -1 1 479.602 4.075 40 0 JIABMM O=C(CSc1nc2ccc([N-]S(=O)(=O)c3ccc(Cl)cc3)cc2s1)NC[C@H]1CCCO1 ZINC000059489663 569605715 /nfs/dbraw/zinc/60/57/15/569605715.db2.gz PFXRDNLTBUNTGC-OAHLLOKOSA-N -1 1 498.051 4.138 40 0 JIABMM COc1cc(C=C2C(=O)NC(=O)N(Cc3ccco3)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000033764494 569633979 /nfs/dbraw/zinc/63/39/79/569633979.db2.gz MWHQUXQJDUEXKZ-YBFXNURJSA-N -1 1 476.441 4.068 40 0 JIABMM Cc1ccc(S(=O)(=O)[N-]c2cc(C(=O)N[C@H](C)c3ccc4c(c3)OCCO4)ccc2C)cc1 ZINC000222689311 569888615 /nfs/dbraw/zinc/88/86/15/569888615.db2.gz PJWMHSSWJULROZ-GOSISDBHSA-N -1 1 466.559 4.366 40 0 JIABMM 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APHIUVACUBNYNZ-UHFFFAOYSA-N -1 1 465.358 4.489 40 0 JIABMM COc1cc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)Nc3ccc(C)c(Cl)c3)cc2)ccc1F ZINC000408693173 570015946 /nfs/dbraw/zinc/01/59/46/570015946.db2.gz FZHKKLLOZAWPIA-UHFFFAOYSA-N -1 1 484.958 4.398 40 0 JIABMM O=C1c2ccccc2C(=O)N1c1cccc(S(=O)(=O)[N-]c2cccc(Br)c2)c1 ZINC000408721225 570026855 /nfs/dbraw/zinc/02/68/55/570026855.db2.gz FINJOBKQOMKMOX-UHFFFAOYSA-N -1 1 457.305 4.051 40 0 JIABMM O=C1N/C(=C\c2cc(Cl)cc(I)c2[O-])C(=O)N1Cc1ccc(Cl)cc1 ZINC000408930673 570079803 /nfs/dbraw/zinc/07/98/03/570079803.db2.gz AMJXTYIZOHPQPH-NSIKDUERSA-N -1 1 489.096 4.397 40 0 JIABMM COc1cc(/C=C2/NC(=O)N(c3ccccc3)C2=O)c(Br)c(Br)c1[O-] ZINC000409013695 570100378 /nfs/dbraw/zinc/10/03/78/570100378.db2.gz NLUVGJPWWIYPOB-YRNVUSSQSA-N -1 1 468.101 4.023 40 0 JIABMM O=C1[N-]C(=S)NC1=Cc1ccc(OCc2ccc(Br)cc2Br)cc1 ZINC000409187621 570160925 /nfs/dbraw/zinc/16/09/25/570160925.db2.gz SOSUNJYCKIGSSK-VIZOYTHASA-N -1 1 468.170 4.136 40 0 JIABMM CC(C)(C)NC(=O)COc1ccc(S(=O)(=O)[N-]c2cccc(C(F)(F)F)c2)cc1Cl ZINC000408590062 570208955 /nfs/dbraw/zinc/20/89/55/570208955.db2.gz IXFVYRQGXYYVTF-UHFFFAOYSA-N -1 1 464.893 4.453 40 0 JIABMM O=C(CSc1nc2ccc([N-]S(=O)(=O)c3ccccc3)cc2s1)NCc1ccco1 ZINC000009968500 195041236 /nfs/dbraw/zinc/04/12/36/195041236.db2.gz FUOJRCDPYMCYAS-UHFFFAOYSA-N -1 1 459.574 4.099 40 0 JIABMM CC(=O)Nc1cccc([N-]S(=O)(=O)c2ccc3c(c2)CCCN3C(=O)c2ccc(F)cc2)c1 ZINC000020766985 195222453 /nfs/dbraw/zinc/22/24/53/195222453.db2.gz FDLQFMXOOBRWQR-UHFFFAOYSA-N -1 1 467.522 4.178 40 0 JIABMM COc1cc([C@@H]2CC(=O)Nc3nc(SC)[n-]c(=O)c32)ccc1OCc1cccc(Cl)c1 ZINC000013567337 522924894 /nfs/dbraw/zinc/92/48/94/522924894.db2.gz PVMLCNZTKUADAA-HNNXBMFYSA-N -1 1 457.939 4.207 40 0 JIABMM O=C1N[C@@H](c2ccc(Br)cc2)C(=C([O-])c2ccc(Cl)cc2)[C@](O)(C(F)(F)F)N1 ZINC000036056505 526678323 /nfs/dbraw/zinc/67/83/23/526678323.db2.gz KXUBLJCYCHKUIW-ZQIUZPCESA-N -1 1 477.664 4.206 40 0 JIABMM CC(=O)Nc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3cccc(Cl)c3)c(F)c2)cc1 ZINC000008810266 554689978 /nfs/dbraw/zinc/68/99/78/554689978.db2.gz XBHMOBQQQDRMKU-UHFFFAOYSA-N -1 1 461.902 4.491 40 0 JIABMM C[C@H]1CCCCN1C(=O)CSc1nnc(-c2ccc([N-]S(=O)(=O)c3ccccc3)cc2)o1 ZINC000013496107 555411173 /nfs/dbraw/zinc/41/11/73/555411173.db2.gz SULZYTFMTUMBAG-INIZCTEOSA-N -1 1 472.592 4.031 40 0 JIABMM COc1cccc([C@@H]2CC(=O)Nc3nc(SCc4ccc(Cl)cc4)[n-]c(=O)c32)c1OC ZINC000013567267 555504431 /nfs/dbraw/zinc/50/44/31/555504431.db2.gz JBQPEVVHWMURCL-HNNXBMFYSA-N -1 1 457.939 4.207 40 0 JIABMM COc1cc([C@@H]2CC(=O)Nc3nc(SC)[n-]c(=O)c32)ccc1OCc1ccc(Cl)cc1 ZINC000013567339 555504667 /nfs/dbraw/zinc/50/46/67/555504667.db2.gz JPSHLIPPYPKFCV-HNNXBMFYSA-N -1 1 457.939 4.207 40 0 JIABMM Cc1ccc(S(=O)(=O)[N-]c2cc(C(=O)N3CCN(c4ccccc4F)CC3)ccc2C)cc1 ZINC000013677923 555568950 /nfs/dbraw/zinc/56/89/50/555568950.db2.gz ZCUBVUJQGNDFPW-UHFFFAOYSA-N -1 1 467.566 4.206 40 0 JIABMM Cc1c([N-]S(=O)(=O)c2ccccc2)cccc1C(=O)Nc1ccccc1C(=O)NC(C)C ZINC000010315084 555681653 /nfs/dbraw/zinc/68/16/53/555681653.db2.gz GETFPYCTUGZPEK-UHFFFAOYSA-N -1 1 451.548 4.186 40 0 JIABMM COC(=O)c1cc(NC(=O)c2ccc([N-]S(=O)(=O)c3ccccc3)c(C)c2)ccc1Cl ZINC000010315235 555681938 /nfs/dbraw/zinc/68/19/38/555681938.db2.gz TUSMMLRLSWVGIR-UHFFFAOYSA-N -1 1 458.923 4.488 40 0 JIABMM Cc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)Nc3ccccc3C(=O)NCC(C)C)c2)cc1 ZINC000010327989 555686280 /nfs/dbraw/zinc/68/62/80/555686280.db2.gz UZAYQTACRUIDAI-UHFFFAOYSA-N -1 1 465.575 4.434 40 0 JIABMM CC(C)(C)NC(=O)c1ccccc1NC(=O)c1cccc([N-]S(=O)(=O)c2ccccc2)c1 ZINC000010363743 555697397 /nfs/dbraw/zinc/69/73/97/555697397.db2.gz PBAWXXXPYYUCJD-UHFFFAOYSA-N -1 1 451.548 4.268 40 0 JIABMM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)N3CCN(c4ccccc4F)CC3)ccc2C)c1 ZINC000014155367 555713632 /nfs/dbraw/zinc/71/36/32/555713632.db2.gz BSMKKXDHUVDQOB-UHFFFAOYSA-N -1 1 467.566 4.206 40 0 JIABMM COc1ccc(CN(C)C(=O)c2ccc(C)c(S(=O)(=O)[N-]c3ccc(C)cc3)c2)cc1OC ZINC000015440160 555909169 /nfs/dbraw/zinc/90/91/69/555909169.db2.gz IHNVMQDZTLROAT-UHFFFAOYSA-N -1 1 468.575 4.394 40 0 JIABMM CC(C)(CC(=O)[O-])CC(=O)N1Cc2[nH]cnc2C[C@H]1c1nc(-c2ccc3ccccc3c2)no1 ZINC000015675936 555935380 /nfs/dbraw/zinc/93/53/80/555935380.db2.gz QKFCOGIAAJTUQS-FQEVSTJZSA-N -1 1 459.506 4.130 40 0 biogenic,in-vitro JIABMM O=C(c1ccc([N-]S(=O)(=O)c2ccccc2)cc1)N1CCN(c2cccc(Cl)c2)CC1 ZINC000030568841 556367382 /nfs/dbraw/zinc/36/73/82/556367382.db2.gz YOCNWQLBTWNRKU-UHFFFAOYSA-N -1 1 455.967 4.103 40 0 JIABMM COC(=O)c1cccc(NC(=O)c2ccc([N-]S(=O)(=O)c3ccccc3)cc2Cl)c1C ZINC000030867121 556383865 /nfs/dbraw/zinc/38/38/65/556383865.db2.gz JYYDFDBWSAGEOZ-UHFFFAOYSA-N -1 1 458.923 4.488 40 0 JIABMM COc1ccc([C@H]2[C@@H]3C(=O)N(c4cccc(C)c4)C([O-])=C3ON2c2ccccc2)c(OC)c1OC ZINC000086053389 569716976 /nfs/dbraw/zinc/71/69/76/569716976.db2.gz PMPHXELDAIEPJO-HWBMXIPRSA-N -1 1 474.513 4.072 40 0 JIABMM COc1ccc(SCC(=O)Nc2ccc(S(=O)(=O)[N-]c3ccccc3)cc2)cc1OC ZINC000216245741 569877896 /nfs/dbraw/zinc/87/78/96/569877896.db2.gz WZMQWKDDVDJPHF-UHFFFAOYSA-N -1 1 458.561 4.235 40 0 JIABMM Cc1ccc(C(=O)N[C@H](C)c2ccc3c(c2)OCCO3)cc1S(=O)(=O)[N-]c1ccccc1 ZINC000222680987 569888445 /nfs/dbraw/zinc/88/84/45/569888445.db2.gz DPVSWFNVGNOLFS-QGZVFWFLSA-N -1 1 452.532 4.058 40 0 JIABMM CCOc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)N(C(=O)c2ccc(OC)cc2)CC3)cc1 ZINC000223001844 569896585 /nfs/dbraw/zinc/89/65/85/569896585.db2.gz NCKIKXKDDILDJL-UHFFFAOYSA-N -1 1 452.532 4.098 40 0 JIABMM C[C@@H](NC(=O)c1ccc([N-]S(=O)(=O)c2ccccc2)cc1Cl)c1ccc(S(C)(=O)=O)cc1 ZINC000223867838 569925680 /nfs/dbraw/zinc/92/56/80/569925680.db2.gz CBYSRRKSFOYQIV-OAHLLOKOSA-N -1 1 493.006 4.035 40 0 JIABMM Cc1cc(C)cc([N-]S(=O)(=O)c2cc(C(=O)NCCOc3ccc(F)cc3)ccc2C)c1 ZINC000223951404 569928258 /nfs/dbraw/zinc/92/82/58/569928258.db2.gz CHUVLRFYHPBLKV-UHFFFAOYSA-N -1 1 456.539 4.361 40 0 JIABMM COc1ccc(OCCNC(=O)c2cc([N-]S(=O)(=O)c3ccc(C)cc3)ccc2Cl)cc1 ZINC000224401094 569943395 /nfs/dbraw/zinc/94/33/95/569943395.db2.gz XFIITBFMNNCDTH-UHFFFAOYSA-N -1 1 474.966 4.267 40 0 JIABMM CCn1c2ccccc2c2cc([N-]S(=O)(=O)c3ccc(OC)c(N4C(=O)CCC4=O)c3)ccc21 ZINC000225132393 569977127 /nfs/dbraw/zinc/97/71/27/569977127.db2.gz FMJKRISDUKRSLR-UHFFFAOYSA-N -1 1 477.542 4.277 40 0 JIABMM CCCn1c2ccc(S(=O)(=O)[N-]c3ccc4c(c3)sc(=O)n4C(C)C)cc2sc1=O ZINC000225183799 569980876 /nfs/dbraw/zinc/98/08/76/569980876.db2.gz DQQGURVQQYHUGA-UHFFFAOYSA-N -1 1 463.606 4.231 40 0 JIABMM COc1cc(OC)cc(-c2n[nH]c(SC(=Cc3cc(Br)c(N(C)C)o3)C(=O)[O-])n2)c1 ZINC000408631880 569983370 /nfs/dbraw/zinc/98/33/70/569983370.db2.gz GXQOEHHVXIXDEU-DHDCSXOGSA-N -1 1 495.355 4.128 40 0 JIABMM CC(C)n1c(=O)sc2cc(S(=O)(=O)[N-]c3ccc(I)cc3)ccc21 ZINC000225703162 570016105 /nfs/dbraw/zinc/01/61/05/570016105.db2.gz HVDWAOOHADEVTQ-UHFFFAOYSA-N -1 1 474.345 4.049 40 0 JIABMM COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)Nc3cc(C)ccc3C)cc2)cc1F ZINC000408694719 570017165 /nfs/dbraw/zinc/01/71/65/570017165.db2.gz MBAQJTJXAFINDW-UHFFFAOYSA-N -1 1 464.540 4.053 40 0 JIABMM CCOc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)cc1OCC ZINC000408695804 570018106 /nfs/dbraw/zinc/01/81/06/570018106.db2.gz ZSQCRSFEEVFJRT-UHFFFAOYSA-N -1 1 490.603 4.394 40 0 JIABMM CCOC(=O)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)cc1 ZINC000225739026 570018750 /nfs/dbraw/zinc/01/87/50/570018750.db2.gz XEKDZGQIVJUKOI-UHFFFAOYSA-N -1 1 468.556 4.089 40 0 JIABMM COc1cccc2c1OC(C)(C)[C@H]1C[C@@H]3[C@H](CC[N@H+]3Cc3ccccc3OCC(=O)[O-])O[C@H]21 ZINC000257223574 570115150 /nfs/dbraw/zinc/11/51/50/570115150.db2.gz DXZAIKILOWGARX-FPRSRYDQSA-N -1 1 453.535 4.050 40 0 JIABMM CCOc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)Nc3c(C)cccc3C)cc2)cc1 ZINC000409115590 570133862 /nfs/dbraw/zinc/13/38/62/570133862.db2.gz KAHLXJNNPVTBFS-UHFFFAOYSA-N -1 1 460.577 4.304 40 0 JIABMM O=C(CN1C(=O)S/C(=C/c2ccc([O-])c(Cl)c2)C1=O)Nc1ccc(Br)cc1 ZINC000409166526 570153436 /nfs/dbraw/zinc/15/34/36/570153436.db2.gz DYOGVPNULLBTJK-OVCLIPMQSA-N -1 1 467.728 4.483 40 0 JIABMM O=C([O-])c1cc(NC(=O)CSc2nc(-c3cc(Br)ccc3O)n[nH]2)ccc1Cl ZINC000408542313 570191755 /nfs/dbraw/zinc/19/17/55/570191755.db2.gz ILDZWHVKNMPTEQ-UHFFFAOYSA-N -1 1 483.731 4.022 40 0 JIABMM CCOc1ccc(S(=O)(=O)[N-]c2cccc(C(C)=O)c2)cc1NC(=O)c1ccccc1F ZINC000408554580 570196351 /nfs/dbraw/zinc/19/63/51/570196351.db2.gz CKADERPJYBHUQM-UHFFFAOYSA-N -1 1 456.495 4.480 40 0 JIABMM COC(=O)c1ccc(NC(=O)c2ccc([N-]S(=O)(=O)c3ccc(C)cc3)cc2Cl)cc1 ZINC000020452753 522122530 /nfs/dbraw/zinc/12/25/30/522122530.db2.gz SEJDUYLFQVMRGD-UHFFFAOYSA-N -1 1 458.923 4.488 40 0 JIABMM O=C(Nc1ccc(S(=O)(=O)[N-]c2cccc3ccccc32)cc1)[C@@H]1COc2ccccc2O1 ZINC000000916371 553847501 /nfs/dbraw/zinc/84/75/01/553847501.db2.gz PIJNGNNUOZDUOU-DEOSSOPVSA-N -1 1 460.511 4.419 40 0 JIABMM Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)NCc3ccccc3-n3ccnc3)cc2C)cc1 ZINC000019932155 555549658 /nfs/dbraw/zinc/54/96/58/555549658.db2.gz YKKQYXGDMIHUSI-UHFFFAOYSA-N -1 1 460.559 4.220 40 0 JIABMM COc1ccc(OC[C@H](C)NC(=O)c2cc([N-]S(=O)(=O)c3ccccc3)ccc2Cl)cc1 ZINC000019933691 555550942 /nfs/dbraw/zinc/55/09/42/555550942.db2.gz BKKAQFFSXIIKBQ-INIZCTEOSA-N -1 1 474.966 4.347 40 0 JIABMM O=C([O-])c1ccccc1[C@H]1c2c(O)n(-c3ccc(Br)cc3)c(O)c2ON1c1ccccc1 ZINC000013779074 555618086 /nfs/dbraw/zinc/61/80/86/555618086.db2.gz QPELFQUWYHBPOB-QHAWAJNXSA-N -1 1 493.313 4.198 40 0 JIABMM COc1ccc(CNC(=O)c2ccc([N-]S(=O)(=O)c3ccccc3)cc2Cl)c(OC)c1OC ZINC000020110523 555646534 /nfs/dbraw/zinc/64/65/34/555646534.db2.gz KQLOKUWZDQIEJB-UHFFFAOYSA-N -1 1 490.965 4.097 40 0 JIABMM COCCCNC(=O)c1ccccc1NC(=O)c1cccc([N-]S(=O)(=O)c2ccc(C)cc2)c1C ZINC000010315108 555681631 /nfs/dbraw/zinc/68/16/31/555681631.db2.gz WMHDCXXXOQQOFU-UHFFFAOYSA-N -1 1 495.601 4.123 40 0 JIABMM COC(=O)c1ccc(C)c(NC(=O)c2ccc([N-]S(=O)(=O)c3ccc(C)cc3)c(C)c2)c1 ZINC000010358575 555696100 /nfs/dbraw/zinc/69/61/00/555696100.db2.gz VOEMJOQNCNADSZ-UHFFFAOYSA-N -1 1 452.532 4.452 40 0 JIABMM COC(=O)c1ccc(C)c(NC(=O)c2cccc([N-]S(=O)(=O)c3ccc(C)cc3)c2C)c1 ZINC000010365155 555697709 /nfs/dbraw/zinc/69/77/09/555697709.db2.gz JWQBGSYYXFTXMB-UHFFFAOYSA-N -1 1 452.532 4.452 40 0 JIABMM Cc1cc(C(=O)Nc2ccccc2C(=O)NCC(C)C)ccc1[N-]S(=O)(=O)c1ccccc1 ZINC000010369960 555699283 /nfs/dbraw/zinc/69/92/83/555699283.db2.gz IOZYVKKPLLLXHU-UHFFFAOYSA-N -1 1 465.575 4.434 40 0 JIABMM Cc1ccc(C)c([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(N4CCOCC4)cc3)cc2)c1 ZINC000014396490 555802244 /nfs/dbraw/zinc/80/22/44/555802244.db2.gz XURYKPWKPPZSNT-UHFFFAOYSA-N -1 1 465.575 4.193 40 0 JIABMM CCOc1cc(CNn2c(=S)[n-]nc2-c2ccncc2)cc(Br)c1OCC ZINC000022111131 555878276 /nfs/dbraw/zinc/87/82/76/555878276.db2.gz IGAYLRYNUVFXTC-UHFFFAOYSA-N -1 1 450.362 4.306 40 0 JIABMM COc1ccc(CN(C)C(=O)c2cccc([N-]S(=O)(=O)c3ccc(C)cc3)c2)cc1OC ZINC000015440066 555909261 /nfs/dbraw/zinc/90/92/61/555909261.db2.gz WFQKTCWLJHFKPV-UHFFFAOYSA-N -1 1 454.548 4.085 40 0 JIABMM CCNC(=O)c1cc(S(=O)(=O)[N-]c2ccc3c(c2)c2ccccc2n3CC)ccc1OC ZINC000026112159 556243632 /nfs/dbraw/zinc/24/36/32/556243632.db2.gz HSYXXMIVONJFOP-UHFFFAOYSA-N -1 1 451.548 4.374 40 0 JIABMM COC(=O)c1ccc(C)c([N-]S(=O)(=O)c2ccc(SC)c(C(=O)N3CCCCCC3)c2)c1 ZINC000026120174 556248818 /nfs/dbraw/zinc/24/88/18/556248818.db2.gz QGDIIGAMDCNIRH-UHFFFAOYSA-N -1 1 476.620 4.321 40 0 JIABMM O=C1N[C@@H](c2ccc(Cl)cc2Cl)C(=C([O-])c2ccc(F)cc2)[C@](O)(C(F)(F)F)N1 ZINC000027664409 556303708 /nfs/dbraw/zinc/30/37/08/556303708.db2.gz AYUJYCYFVGSBEE-KEYYUXOJSA-N -1 1 451.203 4.236 40 0 JIABMM CCOc1cc(C=C2C(=O)NC(=S)N(c3ccc(CC)cc3)C2=O)cc(Cl)c1OCC(=O)[O-] ZINC000034859341 569667762 /nfs/dbraw/zinc/66/77/62/569667762.db2.gz IDLJLNWCFBDYLJ-CXUHLZMHSA-N -1 1 488.949 4.436 40 0 JIABMM COc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(C)cc4)C([O-])=C3ON2c2ccccc2C)c(OC)c1 ZINC000100799442 569770384 /nfs/dbraw/zinc/77/03/84/569770384.db2.gz KQPPGDLDKQTQST-SDHOMARFSA-N -1 1 458.514 4.372 40 0 JIABMM COc1ccc([C@H](C)NC(=O)c2ccc([N-]S(=O)(=O)c3ccc(C)cc3)cc2)cc1OC ZINC000038757327 569807557 /nfs/dbraw/zinc/80/75/57/569807557.db2.gz NZRQWZKXSMDCKY-KRWDZBQOSA-N -1 1 454.548 4.304 40 0 JIABMM 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COc1ccc([C@H]2[C@@H]3C(=O)N(c4cccc(C)c4)C([O-])=C3ON2c2ccccc2C)c(OC)c1 ZINC000017837048 556268345 /nfs/dbraw/zinc/26/83/45/556268345.db2.gz TUNZUIDDKABGKM-SDHOMARFSA-N -1 1 458.514 4.372 40 0 JIABMM COc1ccc(OC[C@H](C)NC(=O)c2ccc([N-]S(=O)(=O)c3ccccc3)cc2Cl)cc1 ZINC000030754451 556372509 /nfs/dbraw/zinc/37/25/09/556372509.db2.gz WSKAPXXTKZIDMF-INIZCTEOSA-N -1 1 474.966 4.347 40 0 JIABMM Cn1nc(C2CCCCC2)cc1[C@H]1C[N@H+]2CC[C@H]1C[C@@H]2CNC(=O)CC1(CC(=O)[O-])CCCC1 ZINC000012602027 560213144 /nfs/dbraw/zinc/21/31/44/560213144.db2.gz DFTONJQLMQWAMI-BDTNDASRSA-N -1 1 470.658 4.187 40 0 biogenic,in-vitro JIABMM Cn1nc(C2CCCCC2)cc1[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)CC1(CC(=O)[O-])CCCC1 ZINC000012602027 560213146 /nfs/dbraw/zinc/21/31/46/560213146.db2.gz DFTONJQLMQWAMI-BDTNDASRSA-N -1 1 470.658 4.187 40 0 biogenic,in-vitro JIABMM CCOc1ccc(S(=O)(=O)[N-]c2ccc(I)cc2C)cc1OCC ZINC000071801284 569698659 /nfs/dbraw/zinc/69/86/59/569698659.db2.gz VYDUEFLIARENDT-UHFFFAOYSA-N -1 1 461.321 4.198 40 0 JIABMM 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ZINC000408630697 569982488 /nfs/dbraw/zinc/98/24/88/569982488.db2.gz AJCQEUACUBWSSP-JYRVWZFOSA-N -1 1 452.286 4.062 40 0 JIABMM COc1ccc(Cl)cc1-c1n[nH]c(SC(=Cc2ccc(OC)c(OC)c2OC)C(=O)[O-])n1 ZINC000408630865 569982549 /nfs/dbraw/zinc/98/25/49/569982549.db2.gz DIKCLPQEHIPXCJ-SXGWCWSVSA-N -1 1 477.926 4.377 40 0 JIABMM COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccn(C(C)C)c2)cc1[N-]S(C)(=O)=O ZINC000225473091 569998460 /nfs/dbraw/zinc/99/84/60/569998460.db2.gz HWUZUEZYMJENFA-FCHUYYIVSA-N -1 1 485.635 4.021 40 0 JIABMM CCOC(=O)c1cccc([N-]S(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)c1C ZINC000225745341 570019402 /nfs/dbraw/zinc/01/94/02/570019402.db2.gz OAAYTUSTCIGVBV-UHFFFAOYSA-N -1 1 482.583 4.397 40 0 JIABMM Cc1ccc(C)c([N-]S(=O)(=O)c2ccc(NC(=O)/C=C/c3ccc4c(c3)OCO4)cc2)c1 ZINC000408909286 570071819 /nfs/dbraw/zinc/07/18/19/570071819.db2.gz HASNJJMAWZQPOR-WUXMJOGZSA-N -1 1 450.516 4.485 40 0 JIABMM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)N3CCN(c4ccccc4)CC3)ccc2C)c(C)c1 ZINC000408549010 570194476 /nfs/dbraw/zinc/19/44/76/570194476.db2.gz VPONNKMGDBRTDP-UHFFFAOYSA-N -1 1 463.603 4.375 40 0 JIABMM CC1CCN(C(=O)COc2ccc(S(=O)(=O)[N-]c3ccc(Cl)c(Cl)c3)cc2)CC1 ZINC000408556123 570197205 /nfs/dbraw/zinc/19/72/05/570197205.db2.gz HUEVHZSKWQOLAD-UHFFFAOYSA-N -1 1 457.379 4.432 40 0 JIABMM O=C(COc1ccc(S(=O)(=O)[N-]c2cc(Cl)cc(Cl)c2)cc1)NCc1ccco1 ZINC000408560825 570200734 /nfs/dbraw/zinc/20/07/34/570200734.db2.gz QGZCTOXGQDZWFD-UHFFFAOYSA-N -1 1 455.319 4.082 40 0 JIABMM CC(=O)Nc1ccc([N-]S(=O)(=O)c2ccc3c(c2)CCCN3C(=O)c2ccc(C)cc2)cc1 ZINC000020766148 195221270 /nfs/dbraw/zinc/22/12/70/195221270.db2.gz NBMUXYZUIGXETQ-UHFFFAOYSA-N -1 1 463.559 4.347 40 0 JIABMM COc1cccc2c(C)nc(Nc3nc(C)c(Cc4ccc(Br)cc4)c(=O)[n-]3)nc12 ZINC000020797921 195226356 /nfs/dbraw/zinc/22/63/56/195226356.db2.gz RREWMHGCYPCABQ-UHFFFAOYSA-N -1 1 466.339 4.435 40 0 JIABMM COc1ccc(CCNC(=O)c2cc([N-]S(=O)(=O)c3ccccc3)ccc2Cl)cc1OC ZINC000044945867 523968982 /nfs/dbraw/zinc/96/89/82/523968982.db2.gz MUIKZPDTZLOYOR-UHFFFAOYSA-N 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COc1ccc(S(=O)(=O)[N-]c2cccc(Br)c2)cc1C(=O)N1CCC(C)CC1 ZINC000014400572 555806226 /nfs/dbraw/zinc/80/62/26/555806226.db2.gz XGWQDSTYXFNDCR-UHFFFAOYSA-N -1 1 467.385 4.131 40 0 JIABMM COC(=O)c1cc([N-]S(=O)(=O)c2ccc(SC)c(C(=O)N3CCCCC3)c2)ccc1Cl ZINC000026116616 556246601 /nfs/dbraw/zinc/24/66/01/556246601.db2.gz LHUXXIKYXVAPBZ-UHFFFAOYSA-N -1 1 483.011 4.275 40 0 JIABMM CCOC(=O)c1ccc([N-]S(=O)(=O)c2ccc(SC)c(C(=O)N3CCC(C)CC3)c2)cc1 ZINC000026118298 556247563 /nfs/dbraw/zinc/24/75/63/556247563.db2.gz DANOILCJTGFXJY-UHFFFAOYSA-N -1 1 476.620 4.258 40 0 JIABMM COc1ccc(CNC(=O)c2ccc(C)c(S(=O)(=O)[N-]c3cccc(C)c3)c2)cc1OC ZINC000017298834 556253035 /nfs/dbraw/zinc/25/30/35/556253035.db2.gz HSBPCOACMKDGMY-UHFFFAOYSA-N -1 1 454.548 4.051 40 0 JIABMM O=C1N[C@@H](c2ccc(-c3cccc(F)c3)o2)C(=C([O-])c2ccc(F)cc2)[C@](O)(C(F)(F)F)N1 ZINC000032624081 556453935 /nfs/dbraw/zinc/45/39/35/556453935.db2.gz SZFMCXIQFSYJME-LQWHRVPQSA-N -1 1 466.362 4.329 40 0 JIABMM C[C@@H]1CCC[C@@H](C)N1c1nc2c(c(=O)[n-]1)[C@H](C(=O)Nc1ccc(Oc3ccccc3)cc1)CC(=O)N2 ZINC000059816885 569607838 /nfs/dbraw/zinc/60/78/38/569607838.db2.gz PVHPSYMIHZDPJM-CBGDNZLLSA-N -1 1 487.560 4.394 40 0 JIABMM COC(=O)c1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)[N-]c2cccc(C)c2C)c1 ZINC000033699469 569631064 /nfs/dbraw/zinc/63/10/64/569631064.db2.gz XAQJZLHNSHXCCP-UHFFFAOYSA-N -1 1 452.532 4.452 40 0 JIABMM CC[C@@H]1CCCCN1c1nc2c(c(=O)[n-]1)[C@@H](C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)CC(=O)N2 ZINC000040390592 569825051 /nfs/dbraw/zinc/82/50/51/569825051.db2.gz JIJAAKVWXCRDBB-OLZOCXBDSA-N -1 1 497.905 4.276 40 0 JIABMM COc1ccccc1Nc1nc2c(c(=O)[n-]1)[C@H](C(=O)Nc1ccc(Oc3ccccc3)cc1)CC(=O)N2 ZINC000040400055 569827173 /nfs/dbraw/zinc/82/71/73/569827173.db2.gz SBSJYYUPEURODU-LJQANCHMSA-N -1 1 497.511 4.379 40 0 JIABMM Cc1ccc(S(=O)(=O)[N-]c2ccc(Cl)c(C(=O)N3CC(=O)Nc4ccccc43)c2)cc1 ZINC000216441949 569878935 /nfs/dbraw/zinc/87/89/35/569878935.db2.gz QCPIZAUBIFPDNG-UHFFFAOYSA-N -1 1 455.923 4.048 40 0 JIABMM 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ZINC000408677136 570010820 /nfs/dbraw/zinc/01/08/20/570010820.db2.gz AKFDSRMHCFMVMX-UHFFFAOYSA-N -1 1 464.540 4.053 40 0 JIABMM COc1ccc(S(=O)(=O)[N-]c2cccc(Br)c2)cc1C(=O)N1CCCCCC1 ZINC000408693120 570015730 /nfs/dbraw/zinc/01/57/30/570015730.db2.gz IJHAMBAEFBEYIW-UHFFFAOYSA-N -1 1 467.385 4.275 40 0 JIABMM COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)Nc3cccc(Cl)c3C)cc2)cc1F ZINC000408696061 570018352 /nfs/dbraw/zinc/01/83/52/570018352.db2.gz VQZLDZFHJVBGOM-UHFFFAOYSA-N -1 1 484.958 4.398 40 0 JIABMM COC(=O)c1cc([N-]S(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)ccc1Cl ZINC000225744310 570019258 /nfs/dbraw/zinc/01/92/58/570019258.db2.gz XNMJBTQMIIEGDU-UHFFFAOYSA-N -1 1 488.974 4.352 40 0 JIABMM C=C1N=C(SCc2ccc(C(=O)[O-])cc2)N[C@H](c2ccc(OC)cc2OC)C1C(=O)OCC ZINC000408991657 570094257 /nfs/dbraw/zinc/09/42/57/570094257.db2.gz QVLQIBMTSHAYAT-OAQYLSRUSA-N -1 1 470.547 4.173 40 0 JIABMM COc1cc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3cccc(C)c3)cc2)cc(OC)c1OC ZINC000408577124 570206098 /nfs/dbraw/zinc/20/60/98/570206098.db2.gz WPPAMELYXCSSNQ-UHFFFAOYSA-N -1 1 456.520 4.074 40 0 JIABMM CCn1c2ccccc2c2cc([N-]S(=O)(=O)c3ccc(OCC(=O)OC)c(C)c3)ccc21 ZINC000408588205 570208524 /nfs/dbraw/zinc/20/85/24/570208524.db2.gz CXJYGTZKCHBWAT-UHFFFAOYSA-N -1 1 452.532 4.475 40 0 JIABMM COc1cccc([N-]S(=O)(=O)c2ccc(OCC(=O)Nc3cc(Cl)ccc3C)cc2)c1 ZINC000408589380 570208755 /nfs/dbraw/zinc/20/87/55/570208755.db2.gz HHDNVGQZXORABT-UHFFFAOYSA-N -1 1 460.939 4.475 40 0 JIABMM COC(=O)c1ccc(C)c(NC(=O)c2cc([N-]S(=O)(=O)c3ccccc3)ccc2Cl)c1 ZINC000044945640 521988302 /nfs/dbraw/zinc/98/83/02/521988302.db2.gz HVMVJSSBZCBBKL-UHFFFAOYSA-N -1 1 458.923 4.488 40 0 JIABMM COc1cccc([C@H]2CC(=O)Nc3nc(SCc4ccccc4Cl)[n-]c(=O)c32)c1OC ZINC000013567270 555504409 /nfs/dbraw/zinc/50/44/09/555504409.db2.gz KTWNJHJMPCGECK-CQSZACIVSA-N -1 1 457.939 4.207 40 0 JIABMM COc1cccc([C@H]2CC(=O)Nc3nc(SCc4cccc(Cl)c4)[n-]c(=O)c32)c1OC ZINC000013567346 555504794 /nfs/dbraw/zinc/50/47/94/555504794.db2.gz 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