smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(Br)ccc1N1C(=O)/C(=C/c2cn(CC(=O)N3CCOCC3)c3ccccc23)C(=O)[N-]C1=S ZINC000000660656 551515980 /nfs/dbraw/zinc/51/59/80/551515980.db2.gz KKNPFBNCGBUORF-DEDYPNTBSA-N -1 0 567.465 3.402 40 10 KGCBRM O=C1[N-]N(C2=NNC3(c4ccccc4-c4ccccc43)C(=O)N2)C(c2ccccc2)=N/C1=C/c1ccc(O)cc1 ZINC000001641978 551687345 /nfs/dbraw/zinc/68/73/45/551687345.db2.gz YBFNCFNHNUCSIP-NLRVBDNBSA-N -1 0 526.556 3.441 40 10 KGCBRM COc1cc(/C=C2/N=C(c3ccccc3)N(C3=NNC4(c5ccccc5-c5ccccc54)C(=O)N3)[N-]C2=O)ccc1O ZINC000001641980 551687306 /nfs/dbraw/zinc/68/73/06/551687306.db2.gz VYWHZZHEZRDFNN-KOEQRZSOSA-N -1 0 556.582 3.450 40 10 KGCBRM COc1cc(/C=C2\N=C(c3ccccc3)N(C3=NNC4(c5ccccc5-c5ccccc54)C(=O)N3)[N-]C2=O)ccc1O ZINC000001641981 551687360 /nfs/dbraw/zinc/68/73/60/551687360.db2.gz VYWHZZHEZRDFNN-UQQQWYQISA-N -1 0 556.582 3.450 40 10 KGCBRM CCCCN1C(=O)/C(=C2/SC(=S)N(CCS(=O)(=O)[O-])C2=O)c2cc(Br)ccc21 ZINC000002544595 1060052869 /nfs/dbraw/zinc/05/28/69/1060052869.db2.gz ISNWBAISYPUDME-BUHFOSPRSA-N -1 0 505.437 3.055 40 10 KGCBRM CCCCCN1C(=O)/C(=C2/SC(=S)N(CCS(=O)(=O)[O-])C2=O)c2cc(Br)ccc21 ZINC000002544596 1060052931 /nfs/dbraw/zinc/05/29/31/1060052931.db2.gz DCWYCQWYTJZHLC-CCEZHUSRSA-N -1 0 519.464 3.445 40 10 KGCBRM CCOC(=O)COc1c(Br)c(Br)c(C=C2C(=O)[N-]C(=O)NC2=O)cc1OCC ZINC000002798716 552193352 /nfs/dbraw/zinc/19/33/52/552193352.db2.gz JPUMFMBRMPWHEC-UHFFFAOYSA-N -1 0 520.130 3.142 40 10 KGCBRM O=C1[N-]N(c2ccc(I)cc2)C(=O)/C1=C/c1ccc(Br)c([N+](=O)[O-])c1 ZINC000003068623 552285001 /nfs/dbraw/zinc/28/50/01/552285001.db2.gz NVWFILHGSNUFOL-KPKJPENVSA-N -1 0 514.073 3.423 40 10 KGCBRM Cc1nn(C(=O)CC(=O)Nc2cccc(C)c2)c(C)c1N=Nc1ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc1 ZINC000005537592 552504159 /nfs/dbraw/zinc/50/41/59/552504159.db2.gz QQEISRNIVNWPMJ-OCEACIFDSA-N -1 0 563.614 3.486 40 10 KGCBRM COC(=O)c1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccc(C(=O)[O-])c(O)c3)C2=O)cc1 ZINC000008819600 553154260 /nfs/dbraw/zinc/15/42/60/553154260.db2.gz XESBPRAXHMQRSJ-WQRHYEAKSA-N -1 0 500.554 3.497 40 10 KGCBRM COc1ccc(/C=C2/SC(=S)N(CCC(=O)N[C@@H](Cc3ccccc3)C(=O)[O-])C2=O)cc1OC ZINC000008870136 553171424 /nfs/dbraw/zinc/17/14/24/553171424.db2.gz WNSOZWFYDHCKMF-TYSUYXETSA-N -1 0 500.598 3.107 40 10 KGCBRM COc1ccc(/C=C2/SC(=S)N(CCC(=O)N[C@H](Cc3ccccc3)C(=O)[O-])C2=O)cc1OC ZINC000008870137 553171394 /nfs/dbraw/zinc/17/13/94/553171394.db2.gz WNSOZWFYDHCKMF-HDAKKWKLSA-N -1 0 500.598 3.107 40 10 KGCBRM CCOc1ccc(/C=C2/SC(=S)N(CCC(=O)N[C@@H](Cc3ccccc3)C(=O)[O-])C2=O)cc1OC ZINC000008870164 553171471 /nfs/dbraw/zinc/17/14/71/553171471.db2.gz OFBNAYMCYMPQSD-CQHJRZBDSA-N -1 0 514.625 3.497 40 10 KGCBRM CCOc1ccc(/C=C2/SC(=S)N(CCC(=O)N[C@H](Cc3ccccc3)C(=O)[O-])C2=O)cc1OC ZINC000008870165 553171448 /nfs/dbraw/zinc/17/14/48/553171448.db2.gz OFBNAYMCYMPQSD-ISPGYRLHSA-N -1 0 514.625 3.497 40 10 KGCBRM Cc1cc(/C=C2/C(=O)[N-]C(=S)N(c3cccc(Cl)c3)C2=O)c(C)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000009261624 553228283 /nfs/dbraw/zinc/22/82/83/553228283.db2.gz PQDGLHNQLVOOFC-JAIQZWGSSA-N -1 0 515.016 3.226 40 10 KGCBRM CCOc1ccccc1NC(=O)COc1ccc(/C=C2/SC(=S)N(CC(=O)[O-])C2=O)cc1OC ZINC000009310592 553239096 /nfs/dbraw/zinc/23/90/96/553239096.db2.gz XVOYZFVIOOYVFR-YBFXNURJSA-N -1 0 502.570 3.397 40 10 KGCBRM CCOc1cc(/C=C2/SC(=S)N(CC(=O)[O-])C2=O)ccc1OCC(=O)Nc1ccccc1OC ZINC000009310593 553239092 /nfs/dbraw/zinc/23/90/92/553239092.db2.gz ANYACKVWUKTBHD-YBFXNURJSA-N -1 0 502.570 3.397 40 10 KGCBRM COC(=O)COc1cc(Br)c(/C=C2/C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)cc1OC ZINC000015013027 553525597 /nfs/dbraw/zinc/52/55/97/553525597.db2.gz PLQLSPFIDYLNIR-PXNMLYILSA-N -1 0 517.332 3.293 40 10 KGCBRM COc1ccc(N2N=C(C)C(=Cc3c([O-])[nH]c(=O)n(-c4ccc(Br)cc4C)c3=O)C2=O)cc1 ZINC000016283289 553558476 /nfs/dbraw/zinc/55/84/76/553558476.db2.gz MBZHZGMTDWIINQ-BOPFTXTBSA-N -1 0 511.332 3.117 40 10 KGCBRM COc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccccc3C)C2=O)cc(I)c1OC ZINC000016362860 553561357 /nfs/dbraw/zinc/56/13/57/553561357.db2.gz HWHIVKDZLMMRLW-MDWZMJQESA-N -1 0 508.337 3.448 40 10 KGCBRM C[C@@H](N1C(=O)[N-]C(=O)/C(=C\c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)C1=O)C12CC3CC(CC(C3)C1)C2 ZINC000016576068 553568475 /nfs/dbraw/zinc/56/84/75/553568475.db2.gz LYAQISGPYYECML-DKGCUOAVSA-N -1 0 508.575 3.498 40 10 KGCBRM C[C@H](N1C(=O)[N-]C(=O)/C(=C\c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)C1=O)C12CC3CC(CC(C3)C1)C2 ZINC000016576069 553568454 /nfs/dbraw/zinc/56/84/54/553568454.db2.gz LYAQISGPYYECML-UZXLSHQWSA-N -1 0 508.575 3.498 40 10 KGCBRM CCOc1cc(C=C2C(=O)[N-]C(=O)NC2=O)cc(I)c1OCc1ccc(F)cc1 ZINC000016688526 553573132 /nfs/dbraw/zinc/57/31/32/553573132.db2.gz ARHZRSNKEPCSCI-UHFFFAOYSA-N -1 0 510.259 3.157 40 10 KGCBRM CN1C(=O)/C(=C/c2cc(I)c([O-])c(I)c2)SC1=S ZINC000020220036 553616043 /nfs/dbraw/zinc/61/60/43/553616043.db2.gz OYRRLAANILCDBO-YWEYNIOJSA-N -1 0 503.124 3.432 40 10 KGCBRM COc1c(I)cc(I)cc1/C=C1/SC(=S)N(CC(=O)[O-])C1=O ZINC000033353007 553922906 /nfs/dbraw/zinc/92/29/06/553922906.db2.gz VCMVYNVAHQOREB-YCRREMRBSA-N -1 0 561.160 3.190 40 10 KGCBRM COC(=O)COc1ccc(Br)cc1C=C1C(=O)[N-]C(=O)N(c2ccc3c(c2)OCO3)C1=O ZINC000059104143 554379507 /nfs/dbraw/zinc/37/95/07/554379507.db2.gz ZWQUDJRXKJIGKX-VGOFMYFVSA-N -1 0 503.261 3.236 40 10 KGCBRM CCOc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cn(CC(=O)N4CCOCC4)c4ccccc34)C2=O)cc1 ZINC000059104425 554379795 /nfs/dbraw/zinc/37/97/95/554379795.db2.gz VGKPOZYHSLLKAS-JCMHNJIXSA-N -1 0 502.527 3.406 40 10 KGCBRM CCOc1cccc(N2C(=O)/C(=C/c3cc(Br)c(N4CCOCC4)o3)C(=O)[N-]C2=S)c1 ZINC000059249504 554387214 /nfs/dbraw/zinc/38/72/14/554387214.db2.gz QJJBJWJNMUYGFM-LFIBNONCSA-N -1 0 506.378 3.109 40 10 KGCBRM CCOc1ccc(N2C(=O)/C(=C/c3cc(Br)c(N4CCOCC4)o3)C(=O)[N-]C2=S)cc1 ZINC000059303037 554388132 /nfs/dbraw/zinc/38/81/32/554388132.db2.gz NJSBNESNORRSCD-LFIBNONCSA-N -1 0 506.378 3.109 40 10 KGCBRM CCOc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(I)c(O)c(OC)c3)C2=O)cc1 ZINC000059484150 554397636 /nfs/dbraw/zinc/39/76/36/554397636.db2.gz WENIAPJNLDDVPA-ZSOIEALJSA-N -1 0 508.268 3.071 40 10 KGCBRM COc1cc2oc3c(c(=O)c2cc1OC)C(=O)c1c(ccc2cc4c(c([O-])c21)C(=O)N1CCO[C@]1(C)C4)C3=O ZINC000060183164 554502459 /nfs/dbraw/zinc/50/24/59/554502459.db2.gz ORJRBJIJTSDUCG-GDLZYMKVSA-N -1 0 527.485 3.189 40 10 in-vitro KGCBRM COc1cc2oc3c(c(=O)c2cc1OC)C(=O)c1c(ccc2cc4c(c([O-])c21)C(=O)N1CCO[C@@]1(C)C4)C3=O ZINC000060183166 554502391 /nfs/dbraw/zinc/50/23/91/554502391.db2.gz ORJRBJIJTSDUCG-LJAQVGFWSA-N -1 0 527.485 3.189 40 10 in-vitro KGCBRM Cc1c(C=C2C(=O)[N-]C(=O)N(c3cccc(C(F)(F)F)c3)C2=O)c(=O)oc2c1cc1c3c2CCCN3CCC1 ZINC000072330374 553649398 /nfs/dbraw/zinc/64/93/98/553649398.db2.gz RIBDYOHTAQEBRP-FYJGNVAPSA-O -1 0 538.502 3.471 40 10 KGCBRM Cc1ccc2nc(N3CCN(c4ccccc4)CC3)c(/C=C3/SC(=S)N(CCCC(=O)[O-])C3=O)c(=O)n2c1 ZINC000097957602 1060056998 /nfs/dbraw/zinc/05/69/98/1060056998.db2.gz AJPHMVLLRMMZHL-LTGZKZEYSA-N -1 0 549.678 3.396 40 10 KGCBRM CSCC[C@@]1(C(=O)[O-])[NH2+][C@@H](c2cc(I)ccc2O)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 ZINC000100116409 554223796 /nfs/dbraw/zinc/22/37/96/554223796.db2.gz KRDVQZUTUDAXMY-QPXQOZNCSA-N -1 0 566.417 3.019 40 10 KGCBRM CSCC[C@]1(C(=O)[O-])[NH2+][C@@H](c2cc(I)ccc2O)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 ZINC000100116414 554223802 /nfs/dbraw/zinc/22/38/02/554223802.db2.gz KRDVQZUTUDAXMY-YWNPBTLJSA-N -1 0 566.417 3.019 40 10 KGCBRM CCOc1c(I)cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(OC)cc3)C2=O)cc1OC ZINC000100194030 554245787 /nfs/dbraw/zinc/24/57/87/554245787.db2.gz OJVOEMZHTINWAK-DHDCSXOGSA-N -1 0 522.295 3.374 40 10 KGCBRM CCOc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(I)c(O)c(OCC)c3)C2=O)cc1 ZINC000100241324 554260575 /nfs/dbraw/zinc/26/05/75/554260575.db2.gz VQXFAOBWNIKVCG-DHDCSXOGSA-N -1 0 522.295 3.461 40 10 KGCBRM COc1cccc(/C=C2/C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)c1OCC(=O)Nc1ccc(F)cc1 ZINC000100252010 554262915 /nfs/dbraw/zinc/26/29/15/554262915.db2.gz AXKVJBKBFQNTJK-ODLFYWEKSA-N -1 0 533.468 3.247 40 10 KGCBRM COc1cc(/C=C2/C(=O)[N-]N(c3ccc(I)cc3)C2=O)cc(I)c1O ZINC000100321127 554305553 /nfs/dbraw/zinc/30/55/53/554305553.db2.gz NTOMGHZCMHRMEV-SDQBBNPISA-N -1 0 562.101 3.071 40 10 KGCBRM CCCCn1c(=O)/c(=C2/Sc3ccccc3N2C)s/c1=C1/C(=O)N(c2ccc(S(=O)(=O)[O-])cc2Cl)N=C1C ZINC000100500470 554405515 /nfs/dbraw/zinc/40/55/15/554405515.db2.gz AHYTVLHFRIXXOM-AIMKKSDKSA-N -1 0 591.136 3.491 40 10 KGCBRM CCCCn1c(=O)/c(=C2/Sc3ccc(OC)cc3N2C)s/c1=C1/C(=O)N(c2ccc(S(=O)(=O)[O-])cc2Cl)N=C1C ZINC000100500472 554405496 /nfs/dbraw/zinc/40/54/96/554405496.db2.gz QGPNUIGRLOEYEL-AERNQAQFSA-N -1 0 621.162 3.500 40 10 KGCBRM Cc1cccc(N2C(=O)[N-]C(=O)C(=CNN3C(=O)c4cccc5c(Br)ccc(c54)C3=O)C2=O)c1 ZINC000100925615 554523871 /nfs/dbraw/zinc/52/38/71/554523871.db2.gz PBCBHGGFVZFHKY-BOPFTXTBSA-N -1 0 519.311 3.178 40 10 KGCBRM COc1ccc(N2N=C(C)C(=Cc3c([O-])[nH]c(=O)n(-c4ccc(Br)cc4C)c3=O)C2=O)cc1 ZINC000100947777 554536216 /nfs/dbraw/zinc/53/62/16/554536216.db2.gz MBZHZGMTDWIINQ-GZTJUZNOSA-N -1 0 511.332 3.117 40 10 KGCBRM Cc1cc(Br)ccc1N1C(=O)[N-]C(=O)C(=CNN2C(=O)c3ccc4c5c(ccc(c53)C2=O)CC4)C1=O ZINC000100959042 554541748 /nfs/dbraw/zinc/54/17/48/554541748.db2.gz AFFNJHUYDCMUSQ-WQRHYEAKSA-N -1 0 545.349 3.277 40 10 KGCBRM Cc1cc(Br)c(N2C(=O)[N-]C(=O)C(=CNN3C(=O)c4cccc5cc(O)cc(c54)C3=O)C2=O)cc1C ZINC000100959080 554541843 /nfs/dbraw/zinc/54/18/43/554541843.db2.gz HGJMZNYQCYNDRQ-YVLHZVERSA-N -1 0 549.337 3.192 40 10 KGCBRM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)CN3C(=O)/C(=C/c4ccccc4)SC3=S)cc2)nn1 ZINC000101001384 554552520 /nfs/dbraw/zinc/55/25/20/554552520.db2.gz GSIGSQBOEDWIKZ-AQTBWJFISA-N -1 0 541.636 3.126 40 10 KGCBRM CCOC(=O)COc1cc(Br)c(/C=C2/C(=O)[N-]C(=O)N(c3ccc(OC)cc3)C2=O)cc1OC ZINC000101527423 554794305 /nfs/dbraw/zinc/79/43/05/554794305.db2.gz RXMOPZIKFXOKSQ-SXGWCWSVSA-N -1 0 533.331 3.075 40 10 KGCBRM CCOc1cc(/C=C2/C(C)=NN(c3cccc(C(=O)[O-])c3)C2=O)cc(I)c1OCC(N)=O ZINC000101532306 554794688 /nfs/dbraw/zinc/79/46/88/554794688.db2.gz IRYJIVXTQYZRPX-APSNUPSMSA-N -1 0 549.321 3.058 40 10 KGCBRM O=C1[N-]C(=O)N(c2cccc(Br)c2)C(=O)/C1=C/c1cc(Br)c(N2CCOCC2)o1 ZINC000101678287 554828155 /nfs/dbraw/zinc/82/81/55/554828155.db2.gz GGUOXERWCLEHDA-NTEUORMPSA-N -1 0 525.153 3.308 40 10 KGCBRM COc1cc(/C=C2\SC(NC(C)=O)=NC2=O)cc(I)c1OS(=O)(=O)c1ccc(C)cc1 ZINC000101727922 554832992 /nfs/dbraw/zinc/83/29/92/554832992.db2.gz QWSRYZQHIQAKSY-YVLHZVERSA-N -1 0 572.402 3.482 40 10 KGCBRM COC(=O)C(=C([O-])c1ccccc1)C(C(=O)C(=O)Nc1ccc(OC)cc1OC)=C(O)C(=O)c1ccc(C)cc1 ZINC000102966030 555180180 /nfs/dbraw/zinc/18/01/80/555180180.db2.gz QPGQKXWKGBTCRS-RPWUZVMVSA-N -1 0 545.544 3.260 40 10 KGCBRM COC(=O)C(=C([O-])c1ccccc1)C(C(=O)C(=O)Nc1ccc(OC)cc1OC)=C(O)C(=O)c1ccc(C)cc1 ZINC000102966033 555180240 /nfs/dbraw/zinc/18/02/40/555180240.db2.gz QPGQKXWKGBTCRS-ZEQRLZLVSA-N -1 0 545.544 3.260 40 10 KGCBRM COC(=O)C(=C([O-])c1ccccc1)C(C(=O)C(=O)Nc1ccc(OC)cc1OC)=C(O)C(=O)c1ccc(C)cc1 ZINC000102966036 555180215 /nfs/dbraw/zinc/18/02/15/555180215.db2.gz QPGQKXWKGBTCRS-DNQXCXABSA-N -1 0 545.544 3.260 40 10 KGCBRM COC(=O)C(=C([O-])c1ccccc1)C(C(=O)C(=O)Nc1ccc(OC)cc1OC)=C(O)C(=O)c1ccc(C)cc1 ZINC000102966041 555180146 /nfs/dbraw/zinc/18/01/46/555180146.db2.gz QPGQKXWKGBTCRS-BJKOFHAPSA-N -1 0 545.544 3.260 40 10 KGCBRM O=C1[N-]C(=O)C(=Cc2cc(Br)c(OCc3ccc([N+](=O)[O-])cc3)c(Br)c2)C(=O)N1 ZINC000103776477 555475805 /nfs/dbraw/zinc/47/58/05/555475805.db2.gz DYDVBIWCXVDGLP-UHFFFAOYSA-N -1 0 525.109 3.448 40 10 KGCBRM COc1cccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)c1OCC(=O)Nc1ccc(C)cc1 ZINC000103841797 571362426 /nfs/dbraw/zinc/36/24/26/571362426.db2.gz PWAJRSIUQFJRJU-UDWIEESQSA-N -1 0 529.505 3.416 40 10 KGCBRM O=C1[N-]C(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C/c1cc(Br)c(I)o1 ZINC000103842495 571362557 /nfs/dbraw/zinc/36/25/57/571362557.db2.gz WLKXRKFVSYJYTO-RUDMXATFSA-N -1 0 531.056 3.042 40 10 KGCBRM COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)ccc1OCC(=O)Nc1ccc(F)cc1 ZINC000103842613 571362550 /nfs/dbraw/zinc/36/25/50/571362550.db2.gz LTTJVBAZCODCAY-VXLYETTFSA-N -1 0 533.468 3.247 40 10 KGCBRM CCOC(=O)COc1c(I)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1OCC ZINC000103844491 571362893 /nfs/dbraw/zinc/36/28/93/571362893.db2.gz FKLZDFWAVAHZKJ-VIZOYTHASA-N -1 0 608.341 3.027 40 10 KGCBRM CCOc1ccc(OCC)c(N2C(=O)[N-]C(=O)C(=Cc3cc(I)cc(OC)c3O)C2=O)c1 ZINC000103844526 571362946 /nfs/dbraw/zinc/36/29/46/571362946.db2.gz YLOJNPKCVXPBJA-OQLLNIDSSA-N -1 0 552.321 3.469 40 10 KGCBRM CCOc1c(I)cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1OC ZINC000103844626 571362925 /nfs/dbraw/zinc/36/29/25/571362925.db2.gz SAXWCBDGEOJGJA-MLPAPPSSSA-N -1 0 536.278 3.094 40 10 KGCBRM CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)cc(I)c1OCC ZINC000103844994 571363075 /nfs/dbraw/zinc/36/30/75/571363075.db2.gz IOQYXUCGFNJYOR-VGOFMYFVSA-N -1 0 550.305 3.484 40 10 KGCBRM CCOC(=O)COc1c(Br)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1OCC ZINC000103845988 571363182 /nfs/dbraw/zinc/36/31/82/571363182.db2.gz OIEFOQMIJUGHRQ-VIZOYTHASA-N -1 0 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CCOC(=O)c1[n-]n(-c2ccccc2)c(=O)c1N=Nc1c(Br)cc(S(N)(=O)=O)cc1Br ZINC000104090549 571373573 /nfs/dbraw/zinc/37/35/73/571373573.db2.gz ZOMDCGVPJVGIFG-MOENWIOGSA-N -1 0 573.223 3.277 40 10 KGCBRM CCOC(=O)c1[n-]n(-c2ccccc2)c(=O)c1N=Nc1c(Br)cc(S(N)(=O)=O)cc1Br ZINC000104090554 571373481 /nfs/dbraw/zinc/37/34/81/571373481.db2.gz ZOMDCGVPJVGIFG-MTLKIYMJSA-N -1 0 573.223 3.277 40 10 KGCBRM CCOC(=O)c1[n-]n(-c2ccccc2)c(=O)c1N=Nc1c(Br)cc(S(N)(=O)=O)cc1Br ZINC000104090556 571373578 /nfs/dbraw/zinc/37/35/78/571373578.db2.gz ZOMDCGVPJVGIFG-QTUOYIBBSA-N -1 0 573.223 3.277 40 10 KGCBRM CCOC(=O)c1[n-]n(-c2ccccc2)c(=O)c1N=Nc1c(Br)cc(S(N)(=O)=O)cc1Br ZINC000104090560 571373504 /nfs/dbraw/zinc/37/35/04/571373504.db2.gz ZOMDCGVPJVGIFG-RTDLDRDPSA-N -1 0 573.223 3.277 40 10 KGCBRM O=C1[N-]N(C2=NNC3(c4ccccc4-c4ccccc43)C(=O)N2)C(c2ccccc2)=N/C1=C\c1ccc(O)cc1 ZINC000104302104 571378751 /nfs/dbraw/zinc/37/87/51/571378751.db2.gz YBFNCFNHNUCSIP-ITYLOYPMSA-N -1 0 526.556 3.441 40 10 KGCBRM Cc1nn(C(=O)CC(=O)Nc2cccc(C)c2)c(C)c1N=Nc1ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc1 ZINC000104313548 571378907 /nfs/dbraw/zinc/37/89/07/571378907.db2.gz QQEISRNIVNWPMJ-QPLCGJKRSA-N -1 0 563.614 3.486 40 10 KGCBRM O=C1OC2(CCCC2)OC(=O)C1=Cc1cc(I)c([O-])c(I)c1 ZINC000104660718 571385018 /nfs/dbraw/zinc/38/50/18/571385018.db2.gz DOBHVFOYCBGRBI-UHFFFAOYSA-N -1 0 526.064 3.355 40 10 KGCBRM C[C@H](N1C(=O)[N-]C(=O)/C(=C\c2cc([N+](=O)[O-])c(N3CCOCC3)cc2N2CCOCC2)C1=O)C12CC3CC(CC(C3)C1)C2 ZINC000104853776 571386899 /nfs/dbraw/zinc/38/68/99/571386899.db2.gz JCXXGINGSJUIKI-RPCXOPDXSA-N -1 0 593.681 3.335 40 10 KGCBRM C[C@@H](N1C(=O)[N-]C(=O)/C(=C\c2cc([N+](=O)[O-])c(N3CCOCC3)cc2N2CCOCC2)C1=O)C12CC3CC(CC(C3)C1)C2 ZINC000104853780 571386934 /nfs/dbraw/zinc/38/69/34/571386934.db2.gz JCXXGINGSJUIKI-MGYBLPATSA-N -1 0 593.681 3.335 40 10 KGCBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])cc(Br)c3[O-])c(=O)n2[C@@H]1c1ccc(N(C)C)cc1 ZINC000105499575 571406151 /nfs/dbraw/zinc/40/61/51/571406151.db2.gz NTFMETIYKCDPGT-XQJRBFNUSA-N -1 0 587.452 3.241 40 10 KGCBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])cc(Br)c3[O-])c(=O)n2[C@H]1c1ccc(N(C)C)cc1 ZINC000105499579 571406242 /nfs/dbraw/zinc/40/62/42/571406242.db2.gz NTFMETIYKCDPGT-RZXXJPOTSA-N -1 0 587.452 3.241 40 10 KGCBRM COC(=O)CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1=C(C)Nc1ccc(S(=O)(=O)[N-]c2ccccn2)cc1 ZINC000112240065 571435043 /nfs/dbraw/zinc/43/50/43/571435043.db2.gz CZOUHESSQPIVFM-JLPGSUDCSA-N -1 0 550.553 3.442 40 10 KGCBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c([O-])c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1 ZINC000163724822 571541804 /nfs/dbraw/zinc/54/18/04/571541804.db2.gz YTINOXGUPYJVEP-JAORQVBISA-N -1 0 634.452 3.083 40 10 KGCBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c([O-])c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1 ZINC000163724915 571541859 /nfs/dbraw/zinc/54/18/59/571541859.db2.gz YTINOXGUPYJVEP-JCAJYURWSA-N -1 0 634.452 3.083 40 10 KGCBRM COC(=O)COc1c(I)cc(/C=C2\C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)cc1I ZINC000164399813 571547281 /nfs/dbraw/zinc/54/72/81/571547281.db2.gz USLFDVWWOIHDBE-IZZDOVSWSA-N -1 0 666.206 3.418 40 10 KGCBRM O=C(Nc1nnc(S(=O)(=O)[N-]Cc2ccc(N3CCOCC3)cc2)s1)c1ccc(Cl)cc1Cl ZINC000222542224 571369218 /nfs/dbraw/zinc/36/92/18/571369218.db2.gz DUCOJOFDQRWWLR-UHFFFAOYSA-N -1 0 528.443 3.412 40 10 KGCBRM Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)c(C)n1-c1ccccc1C(=O)[O-] ZINC000223143137 571435790 /nfs/dbraw/zinc/43/57/90/571435790.db2.gz PVOJXYCRQBWGBJ-JWQCQUIFSA-N -1 0 505.644 3.492 40 10 KGCBRM Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)c(C)n1-c1ccccc1C(=O)[O-] ZINC000223143188 571435735 /nfs/dbraw/zinc/43/57/35/571435735.db2.gz PVOJXYCRQBWGBJ-RPBOFIJWSA-N -1 0 505.644 3.492 40 10 KGCBRM Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)c(C)n1-c1ccccc1C(=O)[O-] ZINC000223143248 571435826 /nfs/dbraw/zinc/43/58/26/571435826.db2.gz PVOJXYCRQBWGBJ-LOSJGSFVSA-N -1 0 505.644 3.492 40 10 KGCBRM Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)c(C)n1-c1ccccc1C(=O)[O-] ZINC000223143302 571435819 /nfs/dbraw/zinc/43/58/19/571435819.db2.gz PVOJXYCRQBWGBJ-DQEYMECFSA-N -1 0 505.644 3.492 40 10 KGCBRM Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)c(C)n1-c1cccc(C(=O)[O-])c1 ZINC000223143381 571435748 /nfs/dbraw/zinc/43/57/48/571435748.db2.gz GRBJCZMIMJPBET-JWQCQUIFSA-N -1 0 505.644 3.492 40 10 KGCBRM Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)c(C)n1-c1cccc(C(=O)[O-])c1 ZINC000223143438 571435829 /nfs/dbraw/zinc/43/58/29/571435829.db2.gz GRBJCZMIMJPBET-RPBOFIJWSA-N -1 0 505.644 3.492 40 10 KGCBRM Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)c(C)n1-c1cccc(C(=O)[O-])c1 ZINC000223143489 571435765 /nfs/dbraw/zinc/43/57/65/571435765.db2.gz GRBJCZMIMJPBET-LOSJGSFVSA-N -1 0 505.644 3.492 40 10 KGCBRM Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)c(C)n1-c1cccc(C(=O)[O-])c1 ZINC000223143535 571435774 /nfs/dbraw/zinc/43/57/74/571435774.db2.gz GRBJCZMIMJPBET-DQEYMECFSA-N -1 0 505.644 3.492 40 10 KGCBRM Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)c(C)n1-c1ccc(C(=O)[O-])cc1 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Cc1ccc(N2C(=O)[N-]C(=O)C(=CNc3cc4c(cc3N3CCCCC3)n(C)c(=O)n4C)C2=O)cc1C ZINC000408530989 572173942 /nfs/dbraw/zinc/17/39/42/572173942.db2.gz JYQBVKZDXRRDMW-XDJHFCHBSA-N -1 0 502.575 3.063 40 10 KGCBRM CCc1cc(Br)ccc1N1C(=O)[N-]C(=O)C(=CNc2ccc(C(=O)N3CCOCC3)cc2)C1=O ZINC000408531028 572174510 /nfs/dbraw/zinc/17/45/10/572174510.db2.gz KCQZCCHMHUYVAO-XMHGGMMESA-N -1 0 527.375 3.063 40 10 KGCBRM CCn1c2cc(Br)c(NC=C3C(=O)[N-]C(=O)N(c4ccccc4OC)C3=O)cc2n(CC)c1=O ZINC000408531219 572175061 /nfs/dbraw/zinc/17/50/61/572175061.db2.gz NNGWTIJRIIDMOS-OUKQBFOZSA-N -1 0 528.363 3.193 40 10 KGCBRM CCn1c2cc(Br)c(NC=C3C(=O)[N-]C(=O)N(c4cccc(C)c4)C3=O)cc2n(CC)c1=O ZINC000408531438 572176061 /nfs/dbraw/zinc/17/60/61/572176061.db2.gz OBZGIUOMRAUPPY-NTCAYCPXSA-N -1 0 512.364 3.493 40 10 KGCBRM CCOc1ccc(N2C(=O)[N-]C(=O)C(=CNc3cc4c(cc3N3CCN(c5ccccc5)CC3)n(C)c(=O)n4C)C2=O)cc1 ZINC000408531486 572176192 /nfs/dbraw/zinc/17/61/92/572176192.db2.gz KPGQWSXIJDBKKO-HIXSDJFHSA-N -1 0 595.660 3.181 40 10 KGCBRM COc1cccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OC(=O)c4ccc([N+](=O)[O-])cc4)c(OC)c3)C2=O)c1 ZINC000408531516 572176214 /nfs/dbraw/zinc/17/62/14/572176214.db2.gz GZCZWXFXALDHCF-UDWIEESQSA-N -1 0 517.450 3.498 40 10 KGCBRM Cn1c2cc(NC=C3C(=O)[N-]C(=O)N(c4ccccc4Cl)C3=O)c(N3CCCCC3)cc2n(C)c1=O ZINC000408531615 572176759 /nfs/dbraw/zinc/17/67/59/572176759.db2.gz KXXQWEFNNXTNBP-CCEZHUSRSA-N -1 0 508.966 3.100 40 10 KGCBRM Cc1ccc(N2C(=O)[N-]C(=O)C(=CNc3cc4c(cc3N3CCN(c5ccccc5)CC3)n(C)c(=O)n4C)C2=O)cc1 ZINC000408531684 572176948 /nfs/dbraw/zinc/17/69/48/572176948.db2.gz LDVMAALBCZEQNA-NMWGTECJSA-N -1 0 565.634 3.091 40 10 KGCBRM CCOc1ccc(N2C(=O)[N-]C(=O)C(=CNc3ccc(S(=O)(=O)Nc4ccc(OC)cc4)cc3)C2=O)cc1 ZINC000408531898 572178095 /nfs/dbraw/zinc/17/80/95/572178095.db2.gz PANAMOMDGMPFSQ-XQNSMLJCSA-N -1 0 536.566 3.474 40 10 KGCBRM COc1ccc(NS(=O)(=O)c2ccc(NC=C3C(=O)[N-]C(=O)N(c4ccccc4C)C3=O)cc2)cc1 ZINC000408532093 572178699 /nfs/dbraw/zinc/17/86/99/572178699.db2.gz LYJBFJMWJNEVAF-RCCKNPSSSA-N -1 0 506.540 3.383 40 10 KGCBRM CCc1nnc(NC(=O)c2ccc(NC=C3C(=O)[N-]C(=O)N(c4ccc(Br)c(C)c4)C3=O)cc2)s1 ZINC000408532268 572179092 /nfs/dbraw/zinc/17/90/92/572179092.db2.gz MFKPBFNQVJIHBH-LFIBNONCSA-N -1 0 555.414 4.003 40 10 KGCBRM CCn1c(=O)n(CC)c2cc([N+](=O)[O-])c(NC=C3C(=O)[N-]C(=O)N(c4ccc(Br)c(C)c4)C3=O)cc21 ZINC000408532389 572179683 /nfs/dbraw/zinc/17/96/83/572179683.db2.gz MNCLKOYKCZOVBN-SDNWHVSQSA-N -1 0 557.361 3.401 40 10 KGCBRM O=c1[nH]c2cc(NC=C3C(=O)[N-]C(=O)N(c4ccccc4)C3=O)c(N3CCN(c4ccccc4)CC3)cc2[nH]1 ZINC000408532508 572180113 /nfs/dbraw/zinc/18/01/13/572180113.db2.gz MXJMVHDIBFCCRN-LVZFUZTISA-N -1 0 523.553 3.174 40 10 KGCBRM CCOc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(I)cc3)C2=O)ccc1OC(C)=O ZINC000408532546 572180180 /nfs/dbraw/zinc/18/01/80/572180180.db2.gz IIKJDVQZXIFXMW-YBEGLDIGSA-N -1 0 520.279 3.282 40 10 KGCBRM Cc1cc(N2C(=O)[N-]C(=O)C(=CNc3cc4[nH]c(=O)[nH]c4cc3N3CCOCC3)C2=O)c(C)cc1Br ZINC000408532669 572180639 /nfs/dbraw/zinc/18/06/39/572180639.db2.gz QSLCDZOZAFMLHB-SDNWHVSQSA-N -1 0 555.389 3.063 40 10 KGCBRM Cc1ccc(N2C(=O)[N-]C(=O)C(=CNc3cc4c(cc3N3CCCCC3)n(C)c(=O)n4C)C2=O)c(C)c1 ZINC000408532965 572181717 /nfs/dbraw/zinc/18/17/17/572181717.db2.gz NLJNWXQPDZCUEX-OBGWFSINSA-N -1 0 502.575 3.063 40 10 KGCBRM Cc1cc(N2C(=O)[N-]C(=O)C(=CNc3cc4c(cc3N3CCCC3)n(C)c(=O)n4C)C2=O)ccc1Br ZINC000408533611 572184144 /nfs/dbraw/zinc/18/41/44/572184144.db2.gz ONVDOSRPBUULGX-DTQAZKPQSA-N -1 0 553.417 3.127 40 10 KGCBRM O=C1[N-]C(=O)N(c2cccc3ccccc32)C(=O)/C1=C/NN1C(=O)c2ccc3c4c(ccc(c42)C1=O)CC3 ZINC000408533652 572184133 /nfs/dbraw/zinc/18/41/33/572184133.db2.gz OSEUQPXSIUBXGD-KGENOOAVSA-N -1 0 502.486 3.359 40 10 KGCBRM COc1ccc(N2C(=O)[N-]C(=O)C(=CNc3ccc(S(=O)(=O)Nc4ccccc4C)cc3OC)C2=O)cc1 ZINC000408533750 572184439 /nfs/dbraw/zinc/18/44/39/572184439.db2.gz PAOAGYZANCHJGO-HKWRFOASSA-N -1 0 536.566 3.392 40 10 KGCBRM COc1ccc(N2C(=O)[N-]C(=O)C(=CNc3ccc(S(=O)(=O)Nc4ccccc4OC)cc3)C2=O)cc1 ZINC000408533782 572184481 /nfs/dbraw/zinc/18/44/81/572184481.db2.gz PCYFTIMTRQXGDM-HKWRFOASSA-N -1 0 522.539 3.083 40 10 KGCBRM COc1cc(S(=O)(=O)N2CCCCC2)ccc1NC=C1C(=O)[N-]C(=O)N(c2ccccc2Cl)C1=O ZINC000408533879 572184904 /nfs/dbraw/zinc/18/49/04/572184904.db2.gz PLNSFCOETSWNRJ-JQIJEIRASA-N -1 0 518.979 3.102 40 10 KGCBRM CCc1cc(Br)ccc1N1C(=O)[N-]C(=O)C(=CNN2C(=O)c3cccc4cc(O)cc(c43)C2=O)C1=O ZINC000408534122 572185309 /nfs/dbraw/zinc/18/53/09/572185309.db2.gz UWHZHWDBYHGEJL-WOJGMQOQSA-N -1 0 549.337 3.138 40 10 KGCBRM CCc1ccccc1N1C(=O)[N-]C(=O)C(=CNc2ccc(S(=O)(=O)N3CCCCC3)cc2OC)C1=O ZINC000408534188 572185324 /nfs/dbraw/zinc/18/53/24/572185324.db2.gz VGVXSKKECWKADS-KNTRCKAVSA-N -1 0 512.588 3.011 40 10 KGCBRM O=C1[N-]C(=O)N(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)C(=O)C1=CNc1ccc(S(=O)(=O)CCO)cc1 ZINC000408534260 572185718 /nfs/dbraw/zinc/18/57/18/572185718.db2.gz QADQLQMZHIVMIK-KOEQRZSOSA-N -1 0 549.649 3.499 40 10 KGCBRM COc1cc(S(=O)(=O)N2CCCCC2)ccc1NC=C1C(=O)[N-]C(=O)N(c2cc(C)ccc2C)C1=O ZINC000408534709 572186502 /nfs/dbraw/zinc/18/65/02/572186502.db2.gz WMLHFJUQGYIPQX-XDJHFCHBSA-N -1 0 512.588 3.065 40 10 KGCBRM Cc1cc(Br)c(N2C(=O)[N-]C(=O)C(=CNc3cc4c(cc3N3CCCC3)n(C)c(=O)n4C)C2=O)cc1C ZINC000408534812 572186893 /nfs/dbraw/zinc/18/68/93/572186893.db2.gz RIDCRCQYENFZDA-SSZFMOIBSA-N -1 0 567.444 3.435 40 10 KGCBRM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OC(=O)c4ccc5c(c4)OCO5)c(OC)c3)C2=O)cc1 ZINC000408534834 572186999 /nfs/dbraw/zinc/18/69/99/572186999.db2.gz MQCXFMSPLCDSOO-YBFXNURJSA-N -1 0 516.462 3.318 40 10 KGCBRM Cc1c(C)c(N2C(=O)[N-]C(=O)C(=CNc3cc4[nH]c(=O)[nH]c4cc3[N+](=O)[O-])C2=O)ccc1Br ZINC000408534900 572187641 /nfs/dbraw/zinc/18/76/41/572187641.db2.gz RQNPNXMQLBLDAP-JXMROGBWSA-N -1 0 515.280 3.135 40 10 KGCBRM Cc1ccccc1N1C(=O)[N-]C(=O)C(=CNN2C(=O)c3cccc4c(Br)ccc(c43)C2=O)C1=O ZINC000408535062 572187607 /nfs/dbraw/zinc/18/76/07/572187607.db2.gz XKUXFXYJPKJOAH-LFIBNONCSA-N -1 0 519.311 3.178 40 10 KGCBRM Cc1ccc(C)c(N2C(=O)[N-]C(=O)C(=CNc3cc4c(cc3N3CCN(c5ccccc5)CC3)n(C)c(=O)n4C)C2=O)c1 ZINC000408535136 572187763 /nfs/dbraw/zinc/18/77/63/572187763.db2.gz XTAGKAJMMZUVPI-FCDQGJHFSA-N -1 0 579.661 3.399 40 10 KGCBRM COc1ccc(N2C(=O)[N-]C(=O)C(=CNc3ccc(C)c(CN4C(=O)c5ccccc5C4=O)c3)C2=O)cc1 ZINC000408535402 572188247 /nfs/dbraw/zinc/18/82/47/572188247.db2.gz SOMUKHAOPFTFKW-UCQKPKSFSA-N -1 0 510.506 3.379 40 10 KGCBRM Cc1cccc(N2C(=O)[N-]C(=O)C(=CNc3cc4c(cc3N3CCN(c5ccccc5)CC3)n(C)c(=O)n4C)C2=O)c1C ZINC000408535978 572190357 /nfs/dbraw/zinc/19/03/57/572190357.db2.gz UYZKAMUMYJUWEP-NMWGTECJSA-N -1 0 579.661 3.399 40 10 KGCBRM COc1ccccc1N1C(=O)[N-]C(=O)C(=CNc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)C1=O ZINC000408535988 572190192 /nfs/dbraw/zinc/19/01/92/572190192.db2.gz VBYPFIFJSWQGDR-HMMYKYKNSA-N -1 0 506.540 3.383 40 10 KGCBRM COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3F)C2=O)ccc1OC(=O)c1ccc2c(c1)OCO2 ZINC000408536237 572190596 /nfs/dbraw/zinc/19/05/96/572190596.db2.gz QPDRTENVECCXHL-MHWRWJLKSA-N -1 0 504.426 3.449 40 10 KGCBRM Cc1cc(N2C(=O)[N-]C(=O)C(=CNN3C(=O)c4cccc5c(N6CCOCC6)ccc(c45)C3=O)C2=O)ccc1Br ZINC000408536290 572190588 /nfs/dbraw/zinc/19/05/88/572190588.db2.gz VUGDKNJDRPQKLJ-XSFVSMFZSA-N -1 0 604.417 3.015 40 10 KGCBRM Cc1cc(Br)ccc1N1C(=O)[N-]C(=O)C(=CNc2cc3c(cc2N2CCCC2)n(C)c(=O)n3C)C1=O ZINC000408536502 572191140 /nfs/dbraw/zinc/19/11/40/572191140.db2.gz WPIJKGPAOMEZCA-SSZFMOIBSA-N -1 0 553.417 3.127 40 10 KGCBRM Cc1cc(C)c(N2C(=O)[N-]C(=O)C(=CNc3cc4c(cc3N3CCCCC3)n(C)c(=O)n4C)C2=O)c(C)c1 ZINC000408536522 572191211 /nfs/dbraw/zinc/19/12/11/572191211.db2.gz WRLNTLODTBBKBI-XDJHFCHBSA-N -1 0 516.602 3.371 40 10 KGCBRM Cc1ccc(N2C(=O)[N-]C(=O)C(=CNc3cc4c(cc3N3CCN(c5ccccc5)CC3)n(C)c(=O)n4C)C2=O)c(C)c1 ZINC000408536656 572191699 /nfs/dbraw/zinc/19/16/99/572191699.db2.gz XAPUHGHOHBXNRJ-FCDQGJHFSA-N -1 0 579.661 3.399 40 10 KGCBRM CCC(=O)Oc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(I)cc3)C2=O)cc1OC ZINC000408536900 572192702 /nfs/dbraw/zinc/19/27/02/572192702.db2.gz TWLNWIJWSKBNLA-GDNBJRDFSA-N -1 0 520.279 3.282 40 10 KGCBRM COc1cc(S(=O)(=O)Nc2ccccc2C)ccc1NC=C1C(=O)[N-]C(=O)N(CCc2ccccc2)C1=O ZINC000408536962 572192765 /nfs/dbraw/zinc/19/27/65/572192765.db2.gz YMFSYCQMKCVCMW-HEHNFIMWSA-N -1 0 534.594 3.421 40 10 KGCBRM Cn1c2cc(NC=C3C(=O)[N-]C(=O)N(c4ccc(Cl)cc4)C3=O)c(N3CCCCC3)cc2n(C)c1=O ZINC000408537054 572193390 /nfs/dbraw/zinc/19/33/90/572193390.db2.gz YXUNGPHURIWSBP-VKAVYKQESA-N -1 0 508.966 3.100 40 10 KGCBRM Cc1ccccc1N1C(=O)[N-]C(=O)C(=CNc2cc3c(cc2N2CCN(c4ccccc4)CC2)n(C)c(=O)n3C)C1=O ZINC000408537245 572193776 /nfs/dbraw/zinc/19/37/76/572193776.db2.gz ZSWKSNCANFNTDV-ZBJSNUHESA-N -1 0 565.634 3.091 40 10 KGCBRM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OC(=O)c4ccc([N+](=O)[O-])cc4)c(OC)c3)C2=O)cc1 ZINC000408537781 572196238 /nfs/dbraw/zinc/19/62/38/572196238.db2.gz XEUMVPHJOXAEGG-DEDYPNTBSA-N -1 0 517.450 3.498 40 10 KGCBRM COc1cc(C=C2C(=O)[N-]C(=O)NC2=O)cc(I)c1OCC(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000408551866 572236904 /nfs/dbraw/zinc/23/69/04/572236904.db2.gz MZQCBKCKOPUAJD-UHFFFAOYSA-N -1 0 590.157 3.374 40 10 KGCBRM COc1cc(OC)cc(-c2nc(SC(=Cc3ccc(N4CCN(C)CC4)c([N+](=O)[O-])c3)C(=O)[O-])n[nH]2)c1 ZINC000408634236 572291258 /nfs/dbraw/zinc/29/12/58/572291258.db2.gz SLROCRJDTLDSEF-SRZZPIQSSA-N -1 0 526.575 3.367 40 10 KGCBRM COc1cc(OC)cc(-c2nc(SC(=Cc3ccc(N4CCOCC4)c([N+](=O)[O-])c3)C(=O)[O-])n[nH]2)c1 ZINC000408634713 572291803 /nfs/dbraw/zinc/29/18/03/572291803.db2.gz WTYBWXDWSBTHCF-KEBDBYFISA-N -1 0 513.532 3.452 40 10 KGCBRM CCOC(=O)COc1cc(Br)c(/C=C2\C(=O)[N-]C(=O)N(C3CCCC3)C2=O)cc1OCC ZINC000408693871 1059690690 /nfs/dbraw/zinc/69/06/90/1059690690.db2.gz ADMXFTOSHKYQSK-OQLLNIDSSA-N -1 0 509.353 3.194 40 10 KGCBRM CCOC(=O)COc1c(I)cc(/C=C2\C(=O)[N-]C(=O)N(C3CCCC3)C2=O)cc1OCC ZINC000408695063 1059688390 /nfs/dbraw/zinc/68/83/90/1059688390.db2.gz OVMABJZSENGJHE-OQLLNIDSSA-N -1 0 556.353 3.036 40 10 KGCBRM CCOC(=O)COc1c(Br)cc(/C=C2\C(=O)[N-]C(=O)N(C3CCCC3)C2=O)cc1OCC ZINC000408695687 1059686463 /nfs/dbraw/zinc/68/64/63/1059686463.db2.gz XLGSKYYACVMRLR-OQLLNIDSSA-N -1 0 509.353 3.194 40 10 KGCBRM O=C1[N-]C(=S)N(c2cccc(Cl)c2)C(=O)/C1=C/c1cc(I)c(O)cc1O ZINC000408721854 1059710739 /nfs/dbraw/zinc/71/07/39/1059710739.db2.gz APOCTFSHCGFSBA-NYYWCZLTSA-N -1 0 500.701 3.187 40 10 KGCBRM O=C1[N-]C(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1cc(I)c(O)cc1O ZINC000408722812 1059710837 /nfs/dbraw/zinc/71/08/37/1059710837.db2.gz NJXKJXRJYBQDQK-VZUCSPMQSA-N -1 0 500.701 3.187 40 10 KGCBRM CCOc1cc(C=C2C(=O)[N-]C(=O)NC2=O)cc(I)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000408734647 1059713386 /nfs/dbraw/zinc/71/33/86/1059713386.db2.gz BFHSJQVKENWXDP-UHFFFAOYSA-N -1 0 568.236 3.048 40 10 KGCBRM CCOc1cc(C=C2C(=O)[N-]C(=O)NC2=O)cc(Br)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000408735003 1059713270 /nfs/dbraw/zinc/71/32/70/1059713270.db2.gz ITRDHTDFAAGCAH-UHFFFAOYSA-N -1 0 521.236 3.206 40 10 KGCBRM CCOc1cccc(N2C(=O)/C(=C/c3cc(I)c(OC)c([N+](=O)[O-])c3)C(=O)[N-]C2=S)c1 ZINC000408739763 1059716176 /nfs/dbraw/zinc/71/61/76/1059716176.db2.gz ADGJDSDQOOGVLZ-VGOFMYFVSA-N -1 0 553.334 3.438 40 10 KGCBRM CCOc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(I)c(OC)c([N+](=O)[O-])c3)C2=O)cc1 ZINC000408740120 1059718711 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Cc1ccccc1NC(=O)COc1c(Br)cc(Br)cc1C=C1C(=O)[N-]C(=O)NC1=O ZINC000409270952 1059947377 /nfs/dbraw/zinc/94/73/77/1059947377.db2.gz SEVBYGUZIKUDBL-UHFFFAOYSA-N -1 0 537.164 3.287 40 10 KGCBRM COC(=O)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3cccc(OCC(=O)Nc4cccc(C)c4)c3)C2=O)cc1 ZINC000409271298 1059946910 /nfs/dbraw/zinc/94/69/10/1059946910.db2.gz UKKWXTZTPXPEPF-HAHDFKILSA-N -1 0 513.506 3.466 40 10 KGCBRM COc1ccc(C(=O)NN2C(=O)/C(=C\c3cc(Br)ccc3OCC(=O)[O-])SC2=S)cc1 ZINC000409330252 1059069052 /nfs/dbraw/zinc/06/90/52/1059069052.db2.gz KJYZIGIMCSMVGP-CXUHLZMHSA-N -1 0 523.386 3.467 40 10 KGCBRM COC(=O)COc1c(I)cc(/C=C2\SC(=S)N([N-]C(=O)c3cccs3)C2=O)cc1OC ZINC000409338468 1059959924 /nfs/dbraw/zinc/95/99/24/1059959924.db2.gz KNEIYKWIJVHHEP-ZSOIEALJSA-N -1 0 590.442 3.459 40 10 KGCBRM COC(=O)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3cccc(OCC(=O)Nc4ccc(F)cc4)c3)C2=O)cc1 ZINC000409361250 1059965560 /nfs/dbraw/zinc/96/55/60/1059965560.db2.gz BSSFLLLCYRTHKU-HMAPJEAMSA-N -1 0 517.469 3.296 40 10 KGCBRM COC(=O)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccccc3OCC(=O)Nc3ccc(F)cc3)C2=O)cc1 ZINC000409361997 1059964948 /nfs/dbraw/zinc/96/49/48/1059964948.db2.gz FCRNPUWMITTZBK-STZFKDTASA-N -1 0 517.469 3.296 40 10 KGCBRM COc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)ccc1OCC(=O)Nc1ccc(F)cc1 ZINC000409362085 1059965019 /nfs/dbraw/zinc/96/50/19/1059965019.db2.gz FLWUMIBHOLNZAB-NDENLUEZSA-N -1 0 534.456 3.426 40 10 KGCBRM O=C(COc1cccc(/C=C2/C(=O)[N-]C(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)c1)Nc1ccc(F)cc1 ZINC000409363257 1059070048 /nfs/dbraw/zinc/07/00/48/1059070048.db2.gz KXXHWPAVHZPYKV-BKUYFWCQSA-N -1 0 504.430 3.418 40 10 KGCBRM O=C(COc1cccc(/C=C2/C(=O)[N-]C(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)c1)Nc1ccc(F)cc1 ZINC000409363646 1059964774 /nfs/dbraw/zinc/96/47/74/1059964774.db2.gz LQVFDTJENIBHIB-MTJSOVHGSA-N -1 0 504.430 3.418 40 10 KGCBRM O=C(COc1ccccc1/C=C1\C(=O)[N-]C(=O)N(c2cccc([N+](=O)[O-])c2)C1=O)Nc1ccc(F)cc1 ZINC000409363793 1059964155 /nfs/dbraw/zinc/96/41/55/1059964155.db2.gz NRAKDVWOSPFFDE-NDENLUEZSA-N -1 0 504.430 3.418 40 10 KGCBRM COC(=O)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCC(=O)Nc4ccc(F)cc4)cc3)C2=O)cc1 ZINC000409364484 1059964354 /nfs/dbraw/zinc/96/43/54/1059964354.db2.gz PVMOJIDUYWOWRR-HMAPJEAMSA-N -1 0 517.469 3.296 40 10 KGCBRM O=C(COc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1)Nc1ccc(F)cc1 ZINC000409364621 1059069930 /nfs/dbraw/zinc/06/99/30/1059069930.db2.gz QMCLJKALXBFBOA-BKUYFWCQSA-N -1 0 504.430 3.418 40 10 KGCBRM COc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(O)cc3)C2=O)ccc1OCC(=O)Nc1ccc(F)cc1 ZINC000409365588 1059964407 /nfs/dbraw/zinc/96/44/07/1059964407.db2.gz UIFZUUWAHCSEIS-NDENLUEZSA-N -1 0 505.458 3.224 40 10 KGCBRM O=C(COc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1)Nc1ccc(F)cc1 ZINC000409365697 1059070139 /nfs/dbraw/zinc/07/01/39/1059070139.db2.gz VWYSDKZUOFYXFX-MTJSOVHGSA-N -1 0 504.430 3.418 40 10 KGCBRM COc1cc(/C=C2/C(=O)[N-]C(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)ccc1OCC(=O)Nc1ccc(F)cc1 ZINC000409366000 1059963597 /nfs/dbraw/zinc/96/35/97/1059963597.db2.gz XGAGQEOKWAWEDI-JAIQZWGSSA-N -1 0 534.456 3.426 40 10 KGCBRM COC(=O)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCC(=O)Nc4ccc(F)cc4)c(OC)c3)C2=O)cc1 ZINC000409366150 1059963803 /nfs/dbraw/zinc/96/38/03/1059963803.db2.gz YIAIOPBBRZSCHN-BKUYFWCQSA-N -1 0 547.495 3.305 40 10 KGCBRM O=C(COc1ccccc1/C=C1\C(=O)[N-]C(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O)Nc1ccc(F)cc1 ZINC000409366202 1059069998 /nfs/dbraw/zinc/06/99/98/1059069998.db2.gz YUTBOVWUYDOWPM-MOSHPQCFSA-N -1 0 504.430 3.418 40 10 KGCBRM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCC(=O)Nc4ccccc4OC)cc3)C2=O)cc1 ZINC000409369246 1059969996 /nfs/dbraw/zinc/96/99/96/1059969996.db2.gz AGLULYMBEBEYPH-RCCKNPSSSA-N -1 0 501.495 3.388 40 10 KGCBRM COc1ccccc1NC(=O)COc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1OC ZINC000409369342 1059969902 /nfs/dbraw/zinc/96/99/02/1059969902.db2.gz BDHJRDZCNXYPIQ-UYRXBGFRSA-N -1 0 546.492 3.296 40 10 KGCBRM O=C(COc1ccccc1/C=C1\C(=O)[N-]C(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O)Nc1ccccc1F ZINC000409369697 1059970089 /nfs/dbraw/zinc/97/00/89/1059970089.db2.gz DZACPAVDCXANSG-AQTBWJFISA-N -1 0 504.430 3.418 40 10 KGCBRM COC(=O)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccccc3OCC(=O)Nc3ccccc3OC)C2=O)cc1 ZINC000409370287 1059969338 /nfs/dbraw/zinc/96/93/38/1059969338.db2.gz OECGPLHEFDINQV-HKWRFOASSA-N -1 0 529.505 3.166 40 10 KGCBRM O=C(COc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc1Br)N1CCOCC1 ZINC000409370459 1059969391 /nfs/dbraw/zinc/96/93/91/1059969391.db2.gz RFKXPMYIXZEQLI-GZTJUZNOSA-N -1 0 593.228 3.116 40 10 KGCBRM COC(=O)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccccc3OCC(=O)Nc3ccc(OC)cc3)C2=O)cc1 ZINC000409370892 1059969563 /nfs/dbraw/zinc/96/95/63/1059969563.db2.gz VGGCUILYZXDSPU-JCMHNJIXSA-N -1 0 529.505 3.166 40 10 KGCBRM CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)cc(I)c1OCC ZINC000409371151 1059968709 /nfs/dbraw/zinc/96/87/09/1059968709.db2.gz BGXAGABNGUARCV-RIYZIHGNSA-N -1 0 510.284 3.344 40 10 KGCBRM CCOC(=O)COc1c(Br)cc(/C=C2\C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)cc1OCC ZINC000409374392 1059968288 /nfs/dbraw/zinc/96/82/88/1059968288.db2.gz OKHZOZLEOWCOCZ-OVCLIPMQSA-N -1 0 521.320 3.045 40 10 KGCBRM CCOC(=O)COc1cc(Br)c(/C=C2\C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)cc1OCC ZINC000409374568 1059071106 /nfs/dbraw/zinc/07/11/06/1059071106.db2.gz UAVWRLOOUQYPLH-OVCLIPMQSA-N -1 0 521.320 3.045 40 10 KGCBRM COc1cc(/C=C2\C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)cc(I)c1OC(C)C ZINC000409374574 1059070872 /nfs/dbraw/zinc/07/08/72/1059070872.db2.gz UEFVODIVYROAFS-VGOFMYFVSA-N -1 0 510.284 3.342 40 10 KGCBRM COc1ccc(NC(=O)COc2cccc(/C=C3/C(=O)[N-]C(=O)N(c4ccc([N+](=O)[O-])cc4)C3=O)c2)cc1 ZINC000409375393 1059968187 /nfs/dbraw/zinc/96/81/87/1059968187.db2.gz KDSIXDVJVQWRBU-HMAPJEAMSA-N -1 0 516.466 3.287 40 10 KGCBRM O=C(COc1ccc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(Cl)c3)C2=O)cc1Br)N1CCOCC1 ZINC000409375557 1059966159 /nfs/dbraw/zinc/96/61/59/1059966159.db2.gz MLYVYDNGQWXKCX-LICLKQGHSA-N -1 0 564.845 3.171 40 10 KGCBRM COc1ccccc1NC(=O)COc1cccc(/C=C2/C(=O)[N-]C(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)c1 ZINC000409375657 1059968134 /nfs/dbraw/zinc/96/81/34/1059968134.db2.gz NPBYHQVGDFICAK-ZHZULCJRSA-N -1 0 516.466 3.287 40 10 KGCBRM CCc1ccc(N2C(=O)/C(=C/c3cc(I)c(O)c(OC)c3)C(=O)[N-]C2=S)cc1 ZINC000409376299 1059070520 /nfs/dbraw/zinc/07/05/20/1059070520.db2.gz WWNCQAWHULZIAU-RIYZIHGNSA-N -1 0 508.337 3.399 40 10 KGCBRM O=C(COc1ccc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)cc1Br)N1CCOCC1 ZINC000409376543 1059070658 /nfs/dbraw/zinc/07/06/58/1059070658.db2.gz ZCERWFFXUMUMLU-GZTJUZNOSA-N -1 0 609.296 3.281 40 10 KGCBRM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cccc(OCC(=O)Nc4ccccc4OC)c3)C2=O)cc1 ZINC000409376741 1059967173 /nfs/dbraw/zinc/96/71/73/1059967173.db2.gz AQUGEPDMOXKROR-RCCKNPSSSA-N -1 0 501.495 3.388 40 10 KGCBRM CCc1ccc(N2C(=O)/C(=C/c3cc(I)c(OCC(=O)OC)c(OC)c3)C(=O)[N-]C2=S)cc1 ZINC000409376774 1059967017 /nfs/dbraw/zinc/96/70/17/1059967017.db2.gz BBOHIYDSIUOGHJ-CXUHLZMHSA-N -1 0 580.400 3.245 40 10 KGCBRM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccccc3OCC(=O)Nc3ccccc3OC)C2=O)cc1 ZINC000409376864 1059072178 /nfs/dbraw/zinc/07/21/78/1059072178.db2.gz DOKMUZAJKRLABQ-HMMYKYKNSA-N -1 0 501.495 3.388 40 10 KGCBRM CCOc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(O)cc3)C2=O)ccc1OCC(=O)Nc1ccccc1OC ZINC000409376919 1059966533 /nfs/dbraw/zinc/96/65/33/1059966533.db2.gz BWLNQUAYDTULTK-ZHZULCJRSA-N -1 0 531.521 3.483 40 10 KGCBRM COc1ccccc1NC(=O)COc1ccccc1/C=C1/C(=O)[N-]C(=O)N(c2cccc([N+](=O)[O-])c2)C1=O ZINC000409377058 1059008787 /nfs/dbraw/zinc/00/87/87/1059008787.db2.gz FUOCEIZDYMDWFA-UYRXBGFRSA-N -1 0 516.466 3.287 40 10 KGCBRM O=C(COc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc1Br)N1CCOCC1 ZINC000409377134 1059966688 /nfs/dbraw/zinc/96/66/88/1059966688.db2.gz DYXXZSKOXACLER-GZTJUZNOSA-N -1 0 548.777 3.007 40 10 KGCBRM COC(=O)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3cccc(OCC(=O)Nc4ccc(OC)cc4)c3)C2=O)cc1 ZINC000409377395 1059972295 /nfs/dbraw/zinc/97/22/95/1059972295.db2.gz HTWZQWNFQFYUID-HAHDFKILSA-N -1 0 529.505 3.166 40 10 KGCBRM O=C(COc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1)Nc1ccccc1F ZINC000409377460 1059071988 /nfs/dbraw/zinc/07/19/88/1059071988.db2.gz IIISLBAWCJTLME-UYRXBGFRSA-N -1 0 504.430 3.418 40 10 KGCBRM COC(=O)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCC(=O)Nc4ccccc4OC)cc3)C2=O)cc1 ZINC000409377488 1059071940 /nfs/dbraw/zinc/07/19/40/1059071940.db2.gz IRWJCCICKJJKOI-QNGOZBTKSA-N -1 0 529.505 3.166 40 10 KGCBRM Cc1cc(Br)ccc1N1C(=O)[N-]C(=O)C(=Cc2ccc(OCC(=O)N3CCOCC3)c(Br)c2)C1=O ZINC000409377788 1059971218 /nfs/dbraw/zinc/97/12/18/1059971218.db2.gz KUDXCRCSTVNRFT-GZTJUZNOSA-N -1 0 607.255 3.424 40 10 KGCBRM Cc1cccc(N2C(=O)/C(=C/c3ccc(OCC(=O)N4CCOCC4)c(Br)c3)C(=O)[N-]C2=S)c1C ZINC000409377811 1059971788 /nfs/dbraw/zinc/97/17/88/1059971788.db2.gz JZYWMVLEDVITSC-LDADJPATSA-N -1 0 558.454 3.135 40 10 KGCBRM COc1ccc(NC(=O)COc2ccccc2/C=C2/C(=O)[N-]C(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1 ZINC000409378257 1059970554 /nfs/dbraw/zinc/97/05/54/1059970554.db2.gz OBLGKEVGWZPZGG-STZFKDTASA-N -1 0 516.466 3.287 40 10 KGCBRM COC(=O)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCC(=O)Nc4ccc(OC)cc4)cc3)C2=O)cc1 ZINC000409378271 1059970408 /nfs/dbraw/zinc/97/04/08/1059970408.db2.gz OIMRCWLCPCCTOI-HAHDFKILSA-N -1 0 529.505 3.166 40 10 KGCBRM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCC(=O)Nc4ccccc4OC)c(OC)c3)C2=O)cc1 ZINC000409378436 1059970795 /nfs/dbraw/zinc/97/07/95/1059970795.db2.gz PCVUDYUQKRODTC-XSFVSMFZSA-N -1 0 531.521 3.396 40 10 KGCBRM COc1ccc(NC(=O)COc2cccc(/C=C3/C(=O)[N-]C(=O)N(c4cccc([N+](=O)[O-])c4)C3=O)c2)cc1 ZINC000409378580 1059970614 /nfs/dbraw/zinc/97/06/14/1059970614.db2.gz QEOXZHPIKGJGAE-XKZIYDEJSA-N -1 0 516.466 3.287 40 10 KGCBRM COC(=O)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCC(=O)Nc4ccc(OC)cc4)c(OC)c3)C2=O)cc1 ZINC000409378723 1059970492 /nfs/dbraw/zinc/97/04/92/1059970492.db2.gz QUYYONQNKOMEPF-HMAPJEAMSA-N -1 0 559.531 3.174 40 10 KGCBRM O=C(COc1cccc(/C=C2/C(=O)[N-]C(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)c1)Nc1ccccc1F ZINC000409379271 1059970665 /nfs/dbraw/zinc/97/06/65/1059970665.db2.gz WKPIVSBRHLUELV-UYRXBGFRSA-N -1 0 504.430 3.418 40 10 KGCBRM O=C(COc1ccc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)cc1Br)N1CCOCC1 ZINC000409379423 1059072108 /nfs/dbraw/zinc/07/21/08/1059072108.db2.gz XHHQYINNOKHVAJ-GZTJUZNOSA-N -1 0 564.845 3.171 40 10 KGCBRM CCc1ccc(N2C(=O)/C(=C/c3cc(Br)c(OCC(=O)OC)c(OC)c3)C(=O)[N-]C2=S)cc1 ZINC000409379661 1059980337 /nfs/dbraw/zinc/98/03/37/1059980337.db2.gz ZJOFZAPWSBKLGR-CXUHLZMHSA-N -1 0 533.400 3.403 40 10 KGCBRM O=C(COc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(Br)c3)C2=O)cc1Br)N1CCOCC1 ZINC000409379895 1059071863 /nfs/dbraw/zinc/07/18/63/1059071863.db2.gz BCPSPAHELOOKPT-LICLKQGHSA-N -1 0 593.228 3.116 40 10 KGCBRM COc1cc(/C=C2/C(=O)[N-]C(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)ccc1OCC(=O)Nc1ccccc1F ZINC000409380030 1059979709 /nfs/dbraw/zinc/97/97/09/1059979709.db2.gz GDTRHRRKOPWDDC-WQRHYEAKSA-N -1 0 534.456 3.426 40 10 KGCBRM COc1ccc(NC(=O)COc2ccc(/C=C3/C(=O)[N-]C(=O)N(c4ccccc4)C3=O)cc2OC)cc1 ZINC000409380224 1059979751 /nfs/dbraw/zinc/97/97/51/1059979751.db2.gz KWWNURGRBQHWMN-STZFKDTASA-N -1 0 501.495 3.388 40 10 KGCBRM COc1ccc(NC(=O)COc2ccc(/C=C3\C(=O)[N-]C(=O)N(c4ccc(OC)cc4)C3=O)cc2)cc1 ZINC000409380638 1059979629 /nfs/dbraw/zinc/97/96/29/1059979629.db2.gz OSYDUNKSCXXISP-HZHRSRAPSA-N -1 0 501.495 3.388 40 10 KGCBRM O=C(COc1cccc(/C=C2/C(=O)[N-]C(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)c1)Nc1ccccc1F ZINC000409380844 1059979054 /nfs/dbraw/zinc/97/90/54/1059979054.db2.gz PNSWSBIIMRVKRU-UNOMPAQXSA-N -1 0 504.430 3.418 40 10 KGCBRM COc1ccccc1NC(=O)COc1cccc(/C=C2/C(=O)[N-]C(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)c1 ZINC000409380882 1059979297 /nfs/dbraw/zinc/97/92/97/1059979297.db2.gz BNFNWKHPNJWXSO-MOSHPQCFSA-N -1 0 516.466 3.287 40 10 KGCBRM COC(=O)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3cccc(OCC(=O)Nc4ccccc4OC)c3)C2=O)cc1 ZINC000409381037 1059979099 /nfs/dbraw/zinc/97/90/99/1059979099.db2.gz RCBDKJRIEVTTQK-QNGOZBTKSA-N -1 0 529.505 3.166 40 10 KGCBRM COc1ccccc1NC(=O)COc1ccccc1/C=C1/C(=O)[N-]C(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O ZINC000409381148 1059979166 /nfs/dbraw/zinc/97/91/66/1059979166.db2.gz DDBYSIXAMGTRCR-RGEXLXHISA-N -1 0 516.466 3.287 40 10 KGCBRM O=C(COc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(Cl)c3)C2=O)cc1Br)N1CCOCC1 ZINC000409381346 1059979350 /nfs/dbraw/zinc/97/93/50/1059979350.db2.gz FKITYYYWOZKHJS-LICLKQGHSA-N -1 0 548.777 3.007 40 10 KGCBRM COc1ccccc1NC(=O)COc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1OC ZINC000409381553 1059979253 /nfs/dbraw/zinc/97/92/53/1059979253.db2.gz GKYUODKEGKHQBI-UNOMPAQXSA-N -1 0 546.492 3.296 40 10 KGCBRM CCc1ccccc1N1C(=O)/C(=C/c2ccc(OCC(=O)N3CCOCC3)c(Br)c2)C(=O)[N-]C1=S ZINC000409381631 1059978554 /nfs/dbraw/zinc/97/85/54/1059978554.db2.gz VCUVYAPEJZSYJQ-QGOAFFKASA-N -1 0 558.454 3.080 40 10 KGCBRM O=C(COc1ccc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(Br)c3)C2=O)cc1Br)N1CCOCC1 ZINC000409381658 1059978604 /nfs/dbraw/zinc/97/86/04/1059978604.db2.gz VHIDUHBUEAWBIA-LICLKQGHSA-N -1 0 609.296 3.281 40 10 KGCBRM COC(=O)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccccc3OCC(=O)Nc3ccccc3F)C2=O)cc1 ZINC000409381783 1059978748 /nfs/dbraw/zinc/97/87/48/1059978748.db2.gz WIIJDRXCZYBVPJ-RGEXLXHISA-N -1 0 517.469 3.296 40 10 KGCBRM COc1ccc(NC(=O)COc2ccc(/C=C3\C(=O)[N-]C(=O)N(c4ccc(OC)cc4)C3=O)cc2OC)cc1 ZINC000409381968 1059978483 /nfs/dbraw/zinc/97/84/83/1059978483.db2.gz JGLWAWDAQULFNB-HYARGMPZSA-N -1 0 531.521 3.396 40 10 KGCBRM Cc1ccc(N2C(=O)/C(=C/c3ccc(OCC(=O)N4CCOCC4)c(Br)c3)C(=O)[N-]C2=S)cc1C ZINC000409382022 1059978698 /nfs/dbraw/zinc/97/86/98/1059978698.db2.gz JVMAZTWFGMKZPH-XDHOZWIPSA-N -1 0 558.454 3.135 40 10 KGCBRM CCc1ccc(N2C(=O)/C(=C/c3ccc(OCC(=O)N4CCOCC4)c(Br)c3)C(=O)[N-]C2=S)cc1 ZINC000409382192 1059071644 /nfs/dbraw/zinc/07/16/44/1059071644.db2.gz LXNHITFSBISDTB-CPNJWEJPSA-N -1 0 558.454 3.080 40 10 KGCBRM COc1ccc(NC(=O)COc2ccc(/C=C3/C(=O)[N-]C(=O)N(c4ccc([N+](=O)[O-])cc4)C3=O)cc2)cc1 ZINC000409382203 1059978055 /nfs/dbraw/zinc/97/80/55/1059978055.db2.gz ZANAXPPYHJRENG-HMAPJEAMSA-N -1 0 516.466 3.287 40 10 KGCBRM COc1ccc(NC(=O)COc2ccc(/C=C3/C(=O)[N-]C(=O)N(c4ccc(O)cc4)C3=O)cc2OC)cc1 ZINC000409382372 1059071381 /nfs/dbraw/zinc/07/13/81/1059071381.db2.gz KUCUOEZBCRXOIT-BKUYFWCQSA-N -1 0 517.494 3.093 40 10 KGCBRM O=C(COc1ccccc1/C=C1\C(=O)[N-]C(=O)N(c2cccc([N+](=O)[O-])c2)C1=O)Nc1ccccc1F ZINC000409382472 1059977837 /nfs/dbraw/zinc/97/78/37/1059977837.db2.gz NDRBIEJEWIAPKW-PDGQHHTCSA-N -1 0 504.430 3.418 40 10 KGCBRM CCc1ccc(N2C(=O)/C(=C/c3ccc(OCC(=O)OC)c(I)c3)C(=O)[N-]C2=S)cc1 ZINC000409382636 1059978172 /nfs/dbraw/zinc/97/81/72/1059978172.db2.gz WASYZMBQPFOHRN-MHWRWJLKSA-N -1 0 550.374 3.237 40 10 KGCBRM CCc1ccc(N2C(=O)/C(=C/c3cc(OC)c(OCC(=O)OC)cc3Br)C(=O)[N-]C2=S)cc1 ZINC000409382753 1059978105 /nfs/dbraw/zinc/97/81/05/1059978105.db2.gz QLZQWEZMSYUDEW-CXUHLZMHSA-N -1 0 533.400 3.403 40 10 KGCBRM COC(=O)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCC(=O)Nc4ccccc4OC)c(OC)c3)C2=O)cc1 ZINC000409383047 1059977403 /nfs/dbraw/zinc/97/74/03/1059977403.db2.gz TXXXQCOLTICKQV-ZHZULCJRSA-N -1 0 559.531 3.174 40 10 KGCBRM 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501.495 3.388 40 10 KGCBRM COC(=O)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCC(=O)Nc4ccccc4F)c(OC)c3)C2=O)cc1 ZINC000409385227 1059975200 /nfs/dbraw/zinc/97/52/00/1059975200.db2.gz ICXFWGOAFOEFOJ-UYRXBGFRSA-N -1 0 547.495 3.305 40 10 KGCBRM O=C(COc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1)Nc1ccccc1F ZINC000409385320 1059975108 /nfs/dbraw/zinc/97/51/08/1059975108.db2.gz HNMWYLPZPDQMDK-UNOMPAQXSA-N -1 0 504.430 3.418 40 10 KGCBRM COC(=O)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3cccc(OCC(=O)Nc4ccccc4F)c3)C2=O)cc1 ZINC000409386343 1059974498 /nfs/dbraw/zinc/97/44/98/1059974498.db2.gz MROXQSODFOFTJV-ZHZULCJRSA-N -1 0 517.469 3.296 40 10 KGCBRM COc1ccccc1NC(=O)COc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1 ZINC000409386980 1059972906 /nfs/dbraw/zinc/97/29/06/1059972906.db2.gz PNANPVGPKYKTCM-MOSHPQCFSA-N -1 0 516.466 3.287 40 10 KGCBRM COc1ccc(NC(=O)COc2ccc(/C=C3/C(=O)[N-]C(=O)N(c4cccc([N+](=O)[O-])c4)C3=O)cc2OC)cc1 ZINC000409388181 1059984720 /nfs/dbraw/zinc/98/47/20/1059984720.db2.gz SNVHAILYCCQPIZ-MTJSOVHGSA-N -1 0 546.492 3.296 40 10 KGCBRM COc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)ccc1OCC(=O)Nc1ccccc1F ZINC000409388306 1059984812 /nfs/dbraw/zinc/98/48/12/1059984812.db2.gz TXYPJOJLTMOBON-PDGQHHTCSA-N -1 0 534.456 3.426 40 10 KGCBRM COc1ccc(NC(=O)COc2ccc(/C=C3/C(=O)[N-]C(=O)N(c4ccc([N+](=O)[O-])cc4)C3=O)cc2OC)cc1 ZINC000409388896 1059983164 /nfs/dbraw/zinc/98/31/64/1059983164.db2.gz XRHORCQBZCWEPP-BKUYFWCQSA-N -1 0 546.492 3.296 40 10 KGCBRM COC(=O)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCC(=O)Nc4ccccc4F)cc3)C2=O)cc1 ZINC000409388957 1059983054 /nfs/dbraw/zinc/98/30/54/1059983054.db2.gz YLLQFVYPSFVHIO-ZHZULCJRSA-N -1 0 517.469 3.296 40 10 KGCBRM CCOc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(O)cc3)C2=O)ccc1OCC(=O)Nc1ccc(OC)cc1 ZINC000409389067 1059983207 /nfs/dbraw/zinc/98/32/07/1059983207.db2.gz ZCWPVGKYTYTRRP-HMAPJEAMSA-N -1 0 531.521 3.483 40 10 KGCBRM CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccncc3)C2=O)c(Br)c(Br)c1O 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ZINC000409398730 1059073465 /nfs/dbraw/zinc/07/34/65/1059073465.db2.gz GBQWSQNDMGKDKB-YQODDJSKSA-N -1 0 507.499 3.419 40 10 KGCBRM COc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc([N+](=O)[O-])c1OCC(=O)Nc1ccccc1F ZINC000409398791 1059073485 /nfs/dbraw/zinc/07/34/85/1059073485.db2.gz CRJRBLVNVGTUIQ-BOPFTXTBSA-N -1 0 506.446 3.221 40 10 KGCBRM COc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc([N+](=O)[O-])c1OCC(=O)Nc1ccccc1C ZINC000409399078 1059989937 /nfs/dbraw/zinc/98/99/37/1059989937.db2.gz FSDHYGWZACFMHS-UNOMPAQXSA-N -1 0 502.483 3.391 40 10 KGCBRM CCOC(=O)[C@H](C)Oc1c(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc(Br)cc1[N+](=O)[O-] ZINC000409399214 1059989555 /nfs/dbraw/zinc/98/95/55/1059989555.db2.gz GPNLIXJPZGCTAC-KPENOIPVSA-N -1 0 504.293 3.149 40 10 KGCBRM CCOC(=O)[C@@H](C)Oc1c(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc(Br)cc1[N+](=O)[O-] ZINC000409399217 1059073920 /nfs/dbraw/zinc/07/39/20/1059073920.db2.gz GPNLIXJPZGCTAC-YUSFRKCESA-N -1 0 504.293 3.149 40 10 KGCBRM COC(=O)COc1c(Br)cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc1Br ZINC000409399246 1059989440 /nfs/dbraw/zinc/98/94/40/1059989440.db2.gz GUVCOWTWEQTMCR-QPEQYQDCSA-N -1 0 510.138 3.225 40 10 KGCBRM CCOc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc([N+](=O)[O-])c1OCC(=O)Nc1ccccc1 ZINC000409399271 1059989514 /nfs/dbraw/zinc/98/95/14/1059989514.db2.gz HJWSNFPSWZZWPR-MOSHPQCFSA-N -1 0 502.483 3.472 40 10 KGCBRM COc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc([N+](=O)[O-])c1OCC(=O)Nc1cccc(F)c1 ZINC000409399374 1059989063 /nfs/dbraw/zinc/98/90/63/1059989063.db2.gz HMGWKMMAYPSNSK-GRSHGNNSSA-N -1 0 506.446 3.221 40 10 KGCBRM COc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc([N+](=O)[O-])c1OCC(=O)Nc1ccc(F)cc1 ZINC000409399461 1059988306 /nfs/dbraw/zinc/98/83/06/1059988306.db2.gz IUBNECPFGXRMSH-ODLFYWEKSA-N -1 0 506.446 3.221 40 10 KGCBRM COc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc([N+](=O)[O-])c1OCC(=O)Nc1ccc(C)cc1 ZINC000409399606 1059073825 /nfs/dbraw/zinc/07/38/25/1059073825.db2.gz KMIRDBZYCIACFL-NDENLUEZSA-N -1 0 502.483 3.391 40 10 KGCBRM CCOc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)c(Br)c(Br)c1OCC(=O)N1CCOCC1 ZINC000409399612 1059987771 /nfs/dbraw/zinc/98/77/71/1059987771.db2.gz KQECVIUFHQJEOB-ATVHPVEESA-N -1 0 609.271 3.309 40 10 KGCBRM CCOc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)c(Br)c(Cl)c1OCC(=O)N1CCOCC1 ZINC000409399628 1059987859 /nfs/dbraw/zinc/98/78/59/1059987859.db2.gz KWNKZUITYXFFER-ATVHPVEESA-N -1 0 564.820 3.200 40 10 KGCBRM CC(C)OC(=O)COc1c(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc(Br)cc1[N+](=O)[O-] ZINC000409399630 1059988404 /nfs/dbraw/zinc/98/84/04/1059988404.db2.gz KXHHJQGSSRQSAI-SXGWCWSVSA-N -1 0 504.293 3.149 40 10 KGCBRM COC(=O)COc1c(Br)c(Br)c(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc1OC ZINC000409399709 1059987732 /nfs/dbraw/zinc/98/77/32/1059987732.db2.gz MASMGFGCVURGIB-JYRVWZFOSA-N -1 0 540.164 3.233 40 10 KGCBRM CC(C)OC(=O)COc1c(Br)cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc1[N+](=O)[O-] ZINC000409399818 1059987356 /nfs/dbraw/zinc/98/73/56/1059987356.db2.gz NBKMJQSVSBOVNG-NVNXTCNLSA-N -1 0 504.293 3.149 40 10 KGCBRM CC(C)OC(=O)COc1ccc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc1I ZINC000409399870 1059987139 /nfs/dbraw/zinc/98/71/39/1059987139.db2.gz OFJYCLAYCDAFHS-YBEGLDIGSA-N -1 0 506.296 3.083 40 10 KGCBRM CCOC(=O)COc1c(I)cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc1I ZINC000409400539 1059986289 /nfs/dbraw/zinc/98/62/89/1059986289.db2.gz SWAIFFDNCKNWTJ-ZSOIEALJSA-N -1 0 618.165 3.299 40 10 KGCBRM COC(=O)[C@H](C)Oc1c(I)cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc1I ZINC000409400950 1059997163 /nfs/dbraw/zinc/99/71/63/1059997163.db2.gz WIDVWBNVEHHCHW-KSSSLANASA-N -1 0 618.165 3.298 40 10 KGCBRM COC(=O)[C@@H](C)Oc1c(I)cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc1I ZINC000409400951 1059997038 /nfs/dbraw/zinc/99/70/38/1059997038.db2.gz WIDVWBNVEHHCHW-ZEVOCZHWSA-N -1 0 618.165 3.298 40 10 KGCBRM COc1c(I)cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc1I ZINC000409400965 1059997230 /nfs/dbraw/zinc/99/72/30/1059997230.db2.gz WONZQJZUMJRLGS-GHXNOFRVSA-N -1 0 546.102 3.366 40 10 KGCBRM 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