smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@]1(NC(=O)c2cc([N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3)ccc2O)CCOC1 ZINC000770115682 1078736415 /nfs/dbraw/zinc/73/64/15/1078736415.db2.gz ILDCRJHAOBCILY-SFHVURJKSA-N -1 1 421.431 2.010 20 10 HECDMM CCN(C(=O)Cc1noc(-c2cc(NS(C)(=O)=O)ccc2[O-])n1)c1ccccc1 ZINC000771643015 1079419605 /nfs/dbraw/zinc/41/96/05/1079419605.db2.gz HPYYZTKIUIYFAJ-UHFFFAOYSA-N -1 1 416.459 2.409 20 10 HECDMM CC(=O)c1cc(CN2CCOCC2)c([O-])c(CN2CCCC[C@H]2C2OCCO2)c1 ZINC000742149578 1076766168 /nfs/dbraw/zinc/76/61/68/1076766168.db2.gz KEBIXDPNYVTFLJ-FQEVSTJZSA-N -1 1 404.507 2.154 20 10 HECDMM CN1CCN(c2ccc(Cl)cc2[N-]S(=O)(=O)c2cccc3nonc32)CC1 ZINC000769276977 1081028092 /nfs/dbraw/zinc/02/80/92/1081028092.db2.gz PQFSXJITRIRFFS-UHFFFAOYSA-N -1 1 407.883 2.429 20 10 HECDMM CC(=O)Nc1cccc2c1CCCN2C(=O)c1cc(NS(C)(=O)=O)ccc1[O-] ZINC000769713477 1078532092 /nfs/dbraw/zinc/53/20/92/1078532092.db2.gz YYBUFPVLCHMZJF-UHFFFAOYSA-N -1 1 403.460 2.315 20 10 HECDMM CN(C(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-])[C@@H]1CCC[N@H+](C)C1 ZINC000769914373 1078632370 /nfs/dbraw/zinc/63/23/70/1078632370.db2.gz YAZBIPGRWWAIHP-CQSZACIVSA-N -1 1 409.533 2.421 20 10 HECDMM CN(C(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-])[C@@H]1CCC[N@@H+](C)C1 ZINC000769914373 1078632384 /nfs/dbraw/zinc/63/23/84/1078632384.db2.gz YAZBIPGRWWAIHP-CQSZACIVSA-N -1 1 409.533 2.421 20 10 HECDMM COc1cc(N(C)C(=O)c2cc(NS(C)(=O)=O)ccc2[O-])cc(OC)c1OC ZINC000769919193 1078634900 /nfs/dbraw/zinc/63/49/00/1078634900.db2.gz TZSDRPPSFRBNOR-UHFFFAOYSA-N -1 1 410.448 2.066 20 10 HECDMM Cc1cc(Br)ncc1NC(=O)c1cc(NS(C)(=O)=O)ccc1[O-] ZINC000769927688 1078661282 /nfs/dbraw/zinc/66/12/82/1078661282.db2.gz ZTWFJAARILHEQN-UHFFFAOYSA-N -1 1 400.254 2.482 20 10 HECDMM COc1ccc(N2CCN(C(=O)Cc3noc(-c4cc(F)ccc4[O-])n3)CC2)cc1 ZINC000771064414 1079122619 /nfs/dbraw/zinc/12/26/19/1079122619.db2.gz BSEGFLWTAGTVOM-UHFFFAOYSA-N -1 1 412.421 2.481 20 10 HECDMM COc1cc(S(=O)(=O)[N-]c2cccc(N3CCC(C(N)=O)CC3)c2)ccc1F ZINC000786874058 1080864602 /nfs/dbraw/zinc/86/46/02/1080864602.db2.gz LRUXWOFXXRVGDM-UHFFFAOYSA-N -1 1 407.467 2.337 20 10 HECDMM COc1cccc(-c2cc(NC(=O)c3cc(NS(C)(=O)=O)ccc3[O-])n(C)n2)c1 ZINC000770150306 1078730261 /nfs/dbraw/zinc/73/02/61/1078730261.db2.gz JQEMRFKKZDIFMP-UHFFFAOYSA-N -1 1 416.459 2.425 20 10 HECDMM CCOC(=O)c1n[n-]c(C2CCN(C(=O)NCc3ccc(N(C)C)cc3C)CC2)n1 ZINC000770630061 1078922060 /nfs/dbraw/zinc/92/20/60/1078922060.db2.gz MHSVNPWQJYNNPP-UHFFFAOYSA-N -1 1 414.510 2.445 20 10 HECDMM COC(=O)c1cc(S(=O)(=O)[N-]c2cccc(N3CCOCC3)c2)ccc1OC ZINC000739670308 1076070729 /nfs/dbraw/zinc/07/07/29/1076070729.db2.gz HUWXAAMLVQFDIO-UHFFFAOYSA-N -1 1 406.460 2.119 20 10 HECDMM CC(=O)c1cc(Cl)cc(CN2CCN(c3ccccc3S(N)(=O)=O)CC2)c1[O-] ZINC000785507805 1080026867 /nfs/dbraw/zinc/02/68/67/1080026867.db2.gz SSLCKAHTRUFWRC-UHFFFAOYSA-N -1 1 423.922 2.218 20 10 HECDMM O=C(c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O)N1CCCCO1 ZINC000785861274 1080285760 /nfs/dbraw/zinc/28/57/60/1080285760.db2.gz SILMKUZQHGWYLM-UHFFFAOYSA-N -1 1 407.404 2.269 20 10 HECDMM CC(=O)c1cc(CN2CCOCC2)c([O-])c(CN2CCCN(CC(F)F)CC2)c1 ZINC000766372661 1078939424 /nfs/dbraw/zinc/93/94/24/1078939424.db2.gz ZWTOQTYAQNHIKE-UHFFFAOYSA-N -1 1 411.493 2.200 20 10 HECDMM Cc1cc(O)ccc1[N-]S(=O)(=O)c1ccc(S(=O)(=O)NCC(F)(F)F)cc1 ZINC000740701144 1079490344 /nfs/dbraw/zinc/49/03/44/1079490344.db2.gz VFXYPKBSMPRRPV-UHFFFAOYSA-N -1 1 424.422 2.342 20 10 HECDMM CNS(=O)(=O)c1cccc(S(=O)(=O)Nc2cc(Cl)c([O-])c(Cl)c2)c1 ZINC000766891210 1079499058 /nfs/dbraw/zinc/49/90/58/1079499058.db2.gz BBXJGYZVQLHKAR-UHFFFAOYSA-N -1 1 411.288 2.408 20 10 HECDMM COCc1cccc(S(=O)(=O)[N-]c2cccc(N3CCC(C(N)=O)CC3)c2)c1 ZINC000740609879 1076206759 /nfs/dbraw/zinc/20/67/59/1076206759.db2.gz OATSUHWZHSOYPG-UHFFFAOYSA-N -1 1 403.504 2.336 20 10 HECDMM O=c1[nH]c2ccc(S(=O)(=O)[N-]c3cccc(N4CCCCCC4)c3)cc2[nH]c1=O ZINC000741136520 1076382330 /nfs/dbraw/zinc/38/23/30/1076382330.db2.gz XMIXYNNTYWLHBO-UHFFFAOYSA-N -1 1 414.487 2.398 20 10 HECDMM CCn1cnnc1-c1ccccc1NC(=O)c1cc(NS(C)(=O)=O)ccc1[O-] ZINC000769701219 1078525711 /nfs/dbraw/zinc/52/57/11/1078525711.db2.gz HQBGLKHDBIOUBM-UHFFFAOYSA-N -1 1 401.448 2.294 20 10 HECDMM C[NH+](C)C[C@@H]1CCCN1C(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC000769752125 1078539151 /nfs/dbraw/zinc/53/91/51/1078539151.db2.gz IJGNJQSSYPZMSV-AWEZNQCLSA-N -1 1 409.533 2.421 20 10 HECDMM CS(=O)(=O)Nc1ccc([O-])c(-c2nc(-c3cccc(N4CCNC4=O)c3)no2)c1 ZINC000770920224 1079081249 /nfs/dbraw/zinc/08/12/49/1079081249.db2.gz SVEKFXCARBVEOH-UHFFFAOYSA-N -1 1 415.431 2.010 20 10 HECDMM CCN(CC)C(=O)c1ccccc1NC(=O)c1cc(NS(C)(=O)=O)ccc1[O-] ZINC000769719454 1078534682 /nfs/dbraw/zinc/53/46/82/1078534682.db2.gz JKOCUZRMUKUWQT-UHFFFAOYSA-N -1 1 405.476 2.498 20 10 HECDMM Cc1ccc(NC(=O)c2cc(NS(C)(=O)=O)ccc2[O-])cc1C(=O)NC(C)C ZINC000769784850 1078564877 /nfs/dbraw/zinc/56/48/77/1078564877.db2.gz MTXDDCDMRJMYCO-UHFFFAOYSA-N -1 1 405.476 2.463 20 10 HECDMM CCN(CC)C(=O)c1ccc(NC(=O)c2cc(NS(C)(=O)=O)ccc2[O-])cc1 ZINC000746297490 1078846038 /nfs/dbraw/zinc/84/60/38/1078846038.db2.gz YWABAGANKXYUIH-UHFFFAOYSA-N -1 1 405.476 2.498 20 10 HECDMM COCCCOc1ccc(NC(=O)c2cc(NS(C)(=O)=O)ccc2[O-])cc1OC ZINC000804328017 1079305905 /nfs/dbraw/zinc/30/59/05/1079305905.db2.gz GBZBUQNHSMLVQW-UHFFFAOYSA-N -1 1 424.475 2.440 20 10 HECDMM C[C@H]1COCCN1c1ccc(NC(=O)c2cc(NS(C)(=O)=O)ccc2[O-])cc1 ZINC000738550686 1076001917 /nfs/dbraw/zinc/00/19/17/1076001917.db2.gz GZFWMEWDFJZMFR-ZDUSSCGKSA-N -1 1 405.476 2.241 20 10 HECDMM CCOc1ccc(OCC)c(NC(=S)NNc2nc(=O)c3cnn(C)c3[n-]2)c1 ZINC000769793318 1078567768 /nfs/dbraw/zinc/56/77/68/1078567768.db2.gz KIAGDSIHACNXJI-UHFFFAOYSA-N -1 1 403.468 2.180 20 10 HECDMM C[C@@]1(NC(=O)c2cc([N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3)ccc2O)CCOC1 ZINC000770115681 1078736374 /nfs/dbraw/zinc/73/63/74/1078736374.db2.gz ILDCRJHAOBCILY-GOSISDBHSA-N -1 1 421.431 2.010 20 10 HECDMM CN(C)c1ccc(C[N-]S(=O)(=O)c2cc(S(C)(=O)=O)sc2Cl)cc1 ZINC000770651252 1078938397 /nfs/dbraw/zinc/93/83/97/1078938397.db2.gz SVRXIEAVJHCQIC-UHFFFAOYSA-N -1 1 408.954 2.350 20 10 HECDMM CS(=O)(=O)Nc1ccc([O-])c(-c2nc(CC(=O)Nc3ccccc3F)no2)c1 ZINC000770928060 1079083648 /nfs/dbraw/zinc/08/36/48/1079083648.db2.gz BJXUAXRINSDLHS-UHFFFAOYSA-N -1 1 406.395 2.134 20 10 HECDMM C[C@@H](NC(=O)Cc1noc(-c2cc(NS(C)(=O)=O)ccc2[O-])n1)c1ccccc1 ZINC000770959982 1079089898 /nfs/dbraw/zinc/08/98/98/1079089898.db2.gz NBUVDEJUJXPVLU-GFCCVEGCSA-N -1 1 416.459 2.234 20 10 HECDMM CCOc1ccc(C(=O)N(C)C)cc1NC(=O)c1cc(NS(C)(=O)=O)ccc1[O-] ZINC000769958227 1078652398 /nfs/dbraw/zinc/65/23/98/1078652398.db2.gz QOZXSXLXXDVMFT-UHFFFAOYSA-N -1 1 421.475 2.117 20 10 HECDMM CCc1nc(-c2ccccc2NC(=O)c2cc(NS(C)(=O)=O)ccc2[O-])n[nH]1 ZINC000770116207 1078736847 /nfs/dbraw/zinc/73/68/47/1078736847.db2.gz LDYOTEZDZZYFQD-UHFFFAOYSA-N -1 1 401.448 2.364 20 10 HECDMM COCCn1c2ccccc2nc1NC(=O)c1cc(NS(C)(=O)=O)ccc1[O-] ZINC000768497896 1080593893 /nfs/dbraw/zinc/59/38/93/1080593893.db2.gz CXRZXZVBSHCOHQ-UHFFFAOYSA-N -1 1 404.448 2.012 20 10 HECDMM O=C(NCCC[NH+]1CCCC1)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC000769620895 1081177757 /nfs/dbraw/zinc/17/77/57/1081177757.db2.gz QYEJLVSHCHUBCZ-UHFFFAOYSA-N -1 1 409.533 2.470 20 10 HECDMM Cc1cc(NC(=O)c2cc(NS(C)(=O)=O)ccc2[O-])ccc1C(=O)NC(C)C ZINC000769783383 1078563454 /nfs/dbraw/zinc/56/34/54/1078563454.db2.gz ASZXGGASYHJZBM-UHFFFAOYSA-N -1 1 405.476 2.463 20 10 HECDMM CN(C(=O)Cc1noc(-c2cc(NS(C)(=O)=O)ccc2[O-])n1)C1CCCCC1 ZINC000771381593 1079293512 /nfs/dbraw/zinc/29/35/12/1079293512.db2.gz GIQJGVJPQSHECE-UHFFFAOYSA-N -1 1 408.480 2.147 20 10 HECDMM CC1CCN(c2cccc([N-]S(=O)(=O)c3ccc(S(N)(=O)=O)cc3)c2)CC1 ZINC000740609993 1076206868 /nfs/dbraw/zinc/20/68/68/1076206868.db2.gz QNTRVVRKXWRKCT-UHFFFAOYSA-N -1 1 409.533 2.371 20 10 HECDMM CCCS(=O)(=O)Nc1ccc([N-]S(=O)(=O)c2csc(C(=O)OC)c2)cc1 ZINC000743257657 1077009877 /nfs/dbraw/zinc/00/98/77/1077009877.db2.gz VHFPRYJNZINTNU-UHFFFAOYSA-N -1 1 418.518 2.487 20 10 HECDMM O=C(CSc1nc(C2CC2)cc(=O)[n-]1)NCc1ccc(N2CCOCC2)c(F)c1 ZINC000767088308 1079671157 /nfs/dbraw/zinc/67/11/57/1079671157.db2.gz JLOUTIVWYWKYSE-UHFFFAOYSA-N -1 1 418.494 2.444 20 10 HECDMM Cc1ccc(N2CCOC2=O)cc1NC(=O)c1cc(NS(C)(=O)=O)ccc1[O-] ZINC000769932345 1078663379 /nfs/dbraw/zinc/66/33/79/1078663379.db2.gz MDNXTJVOEVDUHS-UHFFFAOYSA-N -1 1 405.432 2.281 20 10 HECDMM CCn1c2ccc(S(=O)(=O)[N-]c3cccc(N4CCOCC4)c3)cc2oc1=O ZINC000767453284 1079880538 /nfs/dbraw/zinc/88/05/38/1079880538.db2.gz WYQLIIYEJHPNHG-UHFFFAOYSA-N -1 1 403.460 2.252 20 10 HECDMM CS(=O)(=O)Nc1ccc([O-])c(C(=O)Nc2ccc(C(=O)N3CCCC3)cc2)c1 ZINC000769643301 1081161310 /nfs/dbraw/zinc/16/13/10/1081161310.db2.gz SOYXGERNHQEVSF-UHFFFAOYSA-N -1 1 403.460 2.252 20 10 HECDMM Cc1ccc(C(=O)NC2CC2)cc1NC(=O)c1cc(NS(C)(=O)=O)ccc1[O-] ZINC000769701187 1078525549 /nfs/dbraw/zinc/52/55/49/1078525549.db2.gz HBHJHKREUCBEPZ-UHFFFAOYSA-N -1 1 403.460 2.217 20 10 HECDMM CCCCS(=O)(=O)Nc1ccc([N-]S(=O)(=O)c2ccc(C(N)=O)cc2)cc1 ZINC000740813127 1076261638 /nfs/dbraw/zinc/26/16/38/1076261638.db2.gz UHTJLVNLJYAAHA-UHFFFAOYSA-N -1 1 411.505 2.128 20 10 HECDMM Cc1ccc(NC(=O)c2cc(NS(C)(=O)=O)ccc2[O-])cc1N1CCOC1=O ZINC000769938240 1078665337 /nfs/dbraw/zinc/66/53/37/1078665337.db2.gz NGLLZHHBCQQIBS-UHFFFAOYSA-N -1 1 405.432 2.281 20 10 HECDMM Cc1nnc(-c2cccc(NC(=O)c3cc(NS(C)(=O)=O)ccc3[O-])c2)n1C ZINC000746309800 1078849998 /nfs/dbraw/zinc/84/99/98/1078849998.db2.gz JXQFHFZTPNLGCU-UHFFFAOYSA-N -1 1 401.448 2.120 20 10 HECDMM CCOC(=O)c1n[n-]c(C2CCN(C(=O)NCc3ccc(N4CC=CC4)cc3)CC2)n1 ZINC000770684682 1078934645 /nfs/dbraw/zinc/93/46/45/1078934645.db2.gz YOSDPZPIHXZJSU-UHFFFAOYSA-N -1 1 424.505 2.447 20 10 HECDMM Cc1cccc(NC(=O)Cc2noc(-c3cc(NS(C)(=O)=O)ccc3[O-])n2)c1 ZINC000770958806 1079082636 /nfs/dbraw/zinc/08/26/36/1079082636.db2.gz DJKBGSWAVDTQSQ-UHFFFAOYSA-N -1 1 402.432 2.303 20 10 HECDMM CC(=O)c1cc(CN2CCOCC2)c([O-])c(CN2CCCN(C(=O)C(C)C)CC2)c1 ZINC000738086333 1075959501 /nfs/dbraw/zinc/95/95/01/1075959501.db2.gz HDJYQOGUONSDOT-UHFFFAOYSA-N -1 1 417.550 2.117 20 10 HECDMM CS(=O)(=O)Nc1ccc([O-])c(C(=O)Nc2ccnn2Cc2ccc(F)cc2)c1 ZINC000769766336 1078545825 /nfs/dbraw/zinc/54/58/25/1078545825.db2.gz QHPLTEKKHJASSG-UHFFFAOYSA-N -1 1 404.423 2.400 20 10 HECDMM CCOc1cc(C(=O)N(C)C)ccc1NC(=O)c1cc(NS(C)(=O)=O)ccc1[O-] ZINC000769952998 1078650768 /nfs/dbraw/zinc/65/07/68/1078650768.db2.gz IZMQFIHREMSRFB-UHFFFAOYSA-N -1 1 421.475 2.117 20 10 HECDMM CCCNC(=O)Cc1noc(-c2cc([N-]S(=O)(=O)c3cccs3)ccc2O)n1 ZINC000771166148 1079173562 /nfs/dbraw/zinc/17/35/62/1079173562.db2.gz PHXVOAPEUYJQGY-UHFFFAOYSA-N -1 1 422.488 2.373 20 10 HECDMM O=C1OCCN1c1ccc(S(=O)(=O)[N-]c2cccc(N3CCOCC3)c2)cc1 ZINC000740810960 1076260695 /nfs/dbraw/zinc/26/06/95/1076260695.db2.gz IRVFKJLHHKHDEJ-UHFFFAOYSA-N -1 1 403.460 2.281 20 10 HECDMM CN(C(=O)OC(C)(C)C)[C@H](C(=O)OCC(=O)c1ccc([O-])c(O)c1)c1cnn(C)c1 ZINC000786699820 1080761640 /nfs/dbraw/zinc/76/16/40/1080761640.db2.gz QNTSNPDPPHAUPN-KRWDZBQOSA-N -1 1 419.434 2.165 20 10 HECDMM CN(C(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-])C1CC[NH+](C)CC1 ZINC000769570380 1081128595 /nfs/dbraw/zinc/12/85/95/1081128595.db2.gz NQCABQXDHIJODW-UHFFFAOYSA-N -1 1 409.533 2.421 20 10 HECDMM C[C@H](NC(=O)Cc1noc(-c2cc(NS(C)(=O)=O)ccc2[O-])n1)c1ccccc1 ZINC000770959984 1079089987 /nfs/dbraw/zinc/08/99/87/1079089987.db2.gz NBUVDEJUJXPVLU-LBPRGKRZSA-N -1 1 416.459 2.234 20 10 HECDMM O=C(Cc1noc(-c2cc([N-]S(=O)(=O)c3cccs3)ccc2O)n1)NC1CC1 ZINC000771011996 1079104206 /nfs/dbraw/zinc/10/42/06/1079104206.db2.gz LQMJZWMDFHCONB-UHFFFAOYSA-N -1 1 420.472 2.126 20 10 HECDMM COc1ccc(NC(=O)Cc2noc(-c3cc(NS(C)(=O)=O)ccc3[O-])n2)cc1 ZINC000771056576 1079116999 /nfs/dbraw/zinc/11/69/99/1079116999.db2.gz IWAFFJWIEXIMCR-UHFFFAOYSA-N -1 1 418.431 2.004 20 10 HECDMM CN(CC[N@H+](C)C1CC1)C(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC000771573805 1079376584 /nfs/dbraw/zinc/37/65/84/1079376584.db2.gz DPVVTNBUCIHTOJ-UHFFFAOYSA-N -1 1 409.533 2.421 20 10 HECDMM CN(CC[N@@H+](C)C1CC1)C(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC000771573805 1079376592 /nfs/dbraw/zinc/37/65/92/1079376592.db2.gz DPVVTNBUCIHTOJ-UHFFFAOYSA-N -1 1 409.533 2.421 20 10 HECDMM COC(=O)c1cc(Cl)cc(S(=O)(=O)[N-]c2ccc(NS(C)(=O)=O)cc2)c1 ZINC000741648486 1076569539 /nfs/dbraw/zinc/56/95/39/1076569539.db2.gz JUHNDSYEOMDZCG-UHFFFAOYSA-N -1 1 418.880 2.299 20 10 HECDMM COC(=O)C(C)(C)c1ccc(NC(=O)c2cc(NS(C)(=O)=O)ccc2[O-])cc1 ZINC000743641467 1077086005 /nfs/dbraw/zinc/08/60/05/1077086005.db2.gz JKPUCJXVBPEJBW-UHFFFAOYSA-N -1 1 406.460 2.467 20 10 HECDMM CC(C)CNC(=O)c1ccccc1NC(=O)c1cc(NS(C)(=O)=O)ccc1[O-] ZINC000769653415 1078487403 /nfs/dbraw/zinc/48/74/03/1078487403.db2.gz QEBYMIYYSQNGHB-UHFFFAOYSA-N -1 1 405.476 2.402 20 10 HECDMM CN(C(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-])[C@@H]1C[NH+]2CCC1CC2 ZINC000769815538 1078574292 /nfs/dbraw/zinc/57/42/92/1078574292.db2.gz KETQYUNXTJGKHH-MRXNPFEDSA-N -1 1 421.544 2.421 20 10 HECDMM CC(=O)C[C@@H](C)NC(=O)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O ZINC000770087926 1078713801 /nfs/dbraw/zinc/71/38/01/1078713801.db2.gz TXAPFCYIRMKZRO-LLVKDONJSA-N -1 1 421.431 2.199 20 10 HECDMM COc1ccc(S(=O)(=O)[N-]c2cccc(N3CCC(C(N)=O)CC3)c2)cc1F ZINC000740609182 1076207063 /nfs/dbraw/zinc/20/70/63/1076207063.db2.gz GLBRIFDBEPGHHI-UHFFFAOYSA-N -1 1 407.467 2.337 20 10 HECDMM CS(=O)(=O)Nc1ccc([O-])c(C(=O)Nc2ccnn2CCc2ccccc2)c1 ZINC000769743137 1078555842 /nfs/dbraw/zinc/55/58/42/1078555842.db2.gz YEWXQEYNMOUCAX-UHFFFAOYSA-N -1 1 400.460 2.455 20 10 HECDMM CCCCCCn1cc(S(=O)(=O)[N-]Cc2ccc(N(C)C)cc2)c(=O)[nH]c1=O ZINC000772640287 1079999808 /nfs/dbraw/zinc/99/98/08/1079999808.db2.gz UZYFMIPHLCYEEP-UHFFFAOYSA-N -1 1 408.524 2.074 20 10 HECDMM Cc1cc(S(=O)(=O)[N-]c2ccc(NS(C)(=O)=O)cc2)cc([N+](=O)[O-])c1F ZINC000768269952 1080451422 /nfs/dbraw/zinc/45/14/22/1080451422.db2.gz ZEPRGOPBZHICPQ-UHFFFAOYSA-N -1 1 403.413 2.215 20 10 HECDMM CCCCCCn1cc(S(=O)(=O)[N-]Cc2ccc(N(C)C)cc2C)c(=O)[nH]c1=O ZINC000769653111 1078487798 /nfs/dbraw/zinc/48/77/98/1078487798.db2.gz GEGFCMYVPLWZDO-UHFFFAOYSA-N -1 1 422.551 2.382 20 10 HECDMM CN(C)C(=O)c1ccc(NC(=O)c2cc(NS(C)(=O)=O)ccc2[O-])cc1Cl ZINC000769733365 1078519740 /nfs/dbraw/zinc/51/97/40/1078519740.db2.gz WXBBMHDZRUXHLU-UHFFFAOYSA-N -1 1 411.867 2.371 20 10 HECDMM COCC(C)(C)NC(=O)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O ZINC000769757819 1078542852 /nfs/dbraw/zinc/54/28/52/1078542852.db2.gz FYOSYEKGSFJKJZ-UHFFFAOYSA-N -1 1 423.447 2.256 20 10 HECDMM COC(=O)c1cc(F)c(C)c(S(=O)(=O)[N-]c2ccc(NS(C)(=O)=O)cc2)c1 ZINC000769859072 1078583466 /nfs/dbraw/zinc/58/34/66/1078583466.db2.gz MFAKCYWIMFCAGB-UHFFFAOYSA-N -1 1 416.452 2.093 20 10 HECDMM C[NH+](C)C[C@H]1CCN(C(=O)c2cc([N-]S(=O)(=O)c3cccs3)ccc2[O-])C1 ZINC000769861498 1078584400 /nfs/dbraw/zinc/58/44/00/1078584400.db2.gz OJKXPJCVDYMJHL-CYBMUJFWSA-N -1 1 409.533 2.278 20 10 HECDMM COCC1(NC(=O)c2cc([N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3)ccc2O)CC1 ZINC000770016669 1078687565 /nfs/dbraw/zinc/68/75/65/1078687565.db2.gz PVFASOHMDHTWIK-UHFFFAOYSA-N -1 1 421.431 2.010 20 10 HECDMM CCOC(=O)c1n[n-]c(C2CCN(C(=O)NCc3ccc(N(C)C)cc3)CC2)n1 ZINC000766859911 1079464373 /nfs/dbraw/zinc/46/43/73/1079464373.db2.gz CIMHKVPETLXPOO-UHFFFAOYSA-N -1 1 400.483 2.137 20 10 HECDMM NC(=O)C1CCN(c2cccc([N-]S(=O)(=O)c3ccc4c(c3)COC4)c2)CC1 ZINC000740609110 1076206348 /nfs/dbraw/zinc/20/63/48/1076206348.db2.gz CROKIULYZXKTDK-UHFFFAOYSA-N -1 1 401.488 2.219 20 10 HECDMM CC(=O)c1cccc(S(=O)(=O)[N-]c2cccc(N3CCC(C(N)=O)CC3)c2)c1 ZINC000740609162 1076207021 /nfs/dbraw/zinc/20/70/21/1076207021.db2.gz GCFZNTOJYNGRTM-UHFFFAOYSA-N -1 1 401.488 2.392 20 10 HECDMM COCCn1ncc2ccc(NC(=O)c3cc(NS(C)(=O)=O)ccc3[O-])cc21 ZINC000769731723 1078519947 /nfs/dbraw/zinc/51/99/47/1078519947.db2.gz FLIRSPKPQYALLX-UHFFFAOYSA-N -1 1 404.448 2.012 20 10 HECDMM CS(=O)(=O)Nc1ccc([O-])c(C(=O)Nc2cc3c(cc2Cl)NC(=O)CO3)c1 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CCc1cc(=O)[n-]c(SCC(=O)NCc2ccc(N3CCOCC3)c(F)c2)n1 ZINC000767063047 1079634999 /nfs/dbraw/zinc/63/49/99/1079634999.db2.gz LZMXVCSQWHRUQO-UHFFFAOYSA-N -1 1 406.483 2.129 20 10 HECDMM COc1cc(C(=O)NCc2ccc(N3CCS(=O)(=O)CC3)cc2)cc(Cl)c1[O-] ZINC000785534635 1080044266 /nfs/dbraw/zinc/04/42/66/1080044266.db2.gz CMQAQBVDWCAUFT-UHFFFAOYSA-N -1 1 424.906 2.219 20 10 HECDMM Cc1nc(-c2ccc(C)c(NC(=O)c3cc(NS(C)(=O)=O)ccc3[O-])c2)n[nH]1 ZINC000769949444 1078649142 /nfs/dbraw/zinc/64/91/42/1078649142.db2.gz PBQLDHLOIWBEKO-UHFFFAOYSA-N -1 1 401.448 2.418 20 10 HECDMM CCOC(=O)c1n[n-]c(C2CCN(C(=O)NCc3ccc(N(C)C)c(F)c3)CC2)n1 ZINC000770433984 1078852859 /nfs/dbraw/zinc/85/28/59/1078852859.db2.gz HOEYHAPNYHXYGP-UHFFFAOYSA-N -1 1 418.473 2.276 20 10 HECDMM COc1ccc(N2CCN(C(=O)Cc3noc(-c4ccc(OC)cc4[O-])n3)CC2)cc1 ZINC000771084122 1079135975 /nfs/dbraw/zinc/13/59/75/1079135975.db2.gz XFEFSQPGHNUGRQ-UHFFFAOYSA-N -1 1 424.457 2.351 20 10 HECDMM CC(=O)c1ccc(S(=O)(=O)[N-]c2cccc(N3CCC(C(N)=O)CC3)c2)cc1 ZINC000740609987 1076206888 /nfs/dbraw/zinc/20/68/88/1076206888.db2.gz QIKKYXKTWVAFSB-UHFFFAOYSA-N -1 1 401.488 2.392 20 10 HECDMM O=C(Nc1cncnc1)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O ZINC000768626351 1080662232 /nfs/dbraw/zinc/66/22/32/1080662232.db2.gz YLMORNKJBPLGEU-UHFFFAOYSA-N -1 1 415.387 2.144 20 10 HECDMM CS(=O)(=O)c1cccc(C(=O)N2CCN(Cc3c([O-])cccc3Cl)CC2)c1 ZINC000769452519 1081085498 /nfs/dbraw/zinc/08/54/98/1081085498.db2.gz VMTPQXSVVJZLJJ-UHFFFAOYSA-N -1 1 408.907 2.407 20 10 HECDMM CS(=O)(=O)Nc1ccc([O-])c(C(=O)Nc2n[nH]cc2-c2ccc3c(c2)OCO3)c1 ZINC000769924790 1078661311 /nfs/dbraw/zinc/66/13/11/1078661311.db2.gz HFQHVWZUSTWOFI-UHFFFAOYSA-N -1 1 416.415 2.135 20 10 HECDMM COc1ccc(N2CCN(C(=O)Cc3noc(-c4ccc([O-])cc4F)n3)CC2)cc1 ZINC000771066903 1079124452 /nfs/dbraw/zinc/12/44/52/1079124452.db2.gz MAERTHBXOZRZMD-UHFFFAOYSA-N -1 1 412.421 2.481 20 10 HECDMM CCc1[nH]nc(NC(=O)c2cc(NS(C)(=O)=O)ccc2[O-])c1Br ZINC000769938318 1078664922 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HECDMM CN(C)C(=O)c1cc(NC(=O)c2cc(NS(C)(=O)=O)ccc2[O-])ccc1Cl ZINC000769690223 1078520848 /nfs/dbraw/zinc/52/08/48/1078520848.db2.gz VDSADLIMRLJOGQ-UHFFFAOYSA-N -1 1 411.867 2.371 20 10 HECDMM C[NH+](C)C[C@H]1CCCN1C(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC000769752127 1078539273 /nfs/dbraw/zinc/53/92/73/1078539273.db2.gz IJGNJQSSYPZMSV-CQSZACIVSA-N -1 1 409.533 2.421 20 10 HECDMM CC(C)NC(=O)Cc1noc(-c2cc([N-]S(=O)(=O)c3cccs3)ccc2O)n1 ZINC000771059558 1079119560 /nfs/dbraw/zinc/11/95/60/1079119560.db2.gz VWURGBYLHJDTBZ-UHFFFAOYSA-N -1 1 422.488 2.372 20 10 HECDMM CN(Cc1ccccc1)C(=O)Cc1noc(-c2cc(NS(C)(=O)=O)ccc2[O-])n1 ZINC000771644467 1079420830 /nfs/dbraw/zinc/42/08/30/1079420830.db2.gz CTNWXOHJKZZMKQ-UHFFFAOYSA-N -1 1 416.459 2.015 20 10 HECDMM COCCc1ccc(S(=O)(=O)[N-]c2cccc(N3CCC(C(N)=O)CC3)c2)cc1 ZINC000740609121 1076206408 /nfs/dbraw/zinc/20/64/08/1076206408.db2.gz DMJMKGIMAFEHHP-UHFFFAOYSA-N -1 1 417.531 2.378 20 10 HECDMM CC(=O)c1cc(CN2CCOCC2)c([O-])c(CN2CCCC[C@@H]2C2OCCO2)c1 ZINC000742149580 1076766111 /nfs/dbraw/zinc/76/61/11/1076766111.db2.gz KEBIXDPNYVTFLJ-HXUWFJFHSA-N -1 1 404.507 2.154 20 10 HECDMM COc1cccc(NC(=O)Cc2noc(-c3cc(NS(C)(=O)=O)ccc3[O-])n2)c1 ZINC000770959088 1079079380 /nfs/dbraw/zinc/07/93/80/1079079380.db2.gz SOKJLDMCRBDJHW-UHFFFAOYSA-N -1 1 418.431 2.004 20 10 HECDMM CCS(=O)(=O)Nc1ccc([N-]S(=O)(=O)c2csc(C(=O)OC)c2)cc1C ZINC000743254054 1077014844 /nfs/dbraw/zinc/01/48/44/1077014844.db2.gz JVOHERYAHQMPLR-UHFFFAOYSA-N -1 1 418.518 2.406 20 10 HECDMM COC(=O)C[C@@H]1CN(C(=O)c2cc(NS(C)(=O)=O)ccc2[O-])c2ccccc21 ZINC000743501986 1077058432 /nfs/dbraw/zinc/05/84/32/1077058432.db2.gz UXHPEWVEKXBGDS-GFCCVEGCSA-N -1 1 404.444 2.071 20 10 HECDMM CCN(Cc1cc(Br)ccc1O)C(=O)c1ccc(S(=O)(=O)[N-]C)o1 ZINC000743809439 1077127609 /nfs/dbraw/zinc/12/76/09/1077127609.db2.gz WEOMVLHWFIQQPK-UHFFFAOYSA-N -1 1 417.281 2.318 20 10 HECDMM CS(=O)(=O)Nc1ccc([O-])c(C(=O)Nc2cccc(-c3nnnn3C3CC3)c2)c1 ZINC000769636670 1081156663 /nfs/dbraw/zinc/15/66/63/1081156663.db2.gz FAQURRKVIAYXKK-UHFFFAOYSA-N -1 1 414.447 2.004 20 10 HECDMM Cc1cc(C(=O)NC(C)C)ccc1NC(=O)c1cc(NS(C)(=O)=O)ccc1[O-] ZINC000769716504 1078533466 /nfs/dbraw/zinc/53/34/66/1078533466.db2.gz KWTFCQDATNZRNI-UHFFFAOYSA-N -1 1 405.476 2.463 20 10 HECDMM CCNC(=O)c1cc(Cl)ccc1NC(=O)c1cc(NS(C)(=O)=O)ccc1[O-] ZINC000769791278 1078567288 /nfs/dbraw/zinc/56/72/88/1078567288.db2.gz BAKUGBHUKJPAEZ-UHFFFAOYSA-N -1 1 411.867 2.419 20 10 HECDMM CN(C(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-])[C@H]1CCC[N@H+](C)C1 ZINC000769914372 1078632745 /nfs/dbraw/zinc/63/27/45/1078632745.db2.gz YAZBIPGRWWAIHP-AWEZNQCLSA-N -1 1 409.533 2.421 20 10 HECDMM CN(C(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-])[C@H]1CCC[N@@H+](C)C1 ZINC000769914372 1078632750 /nfs/dbraw/zinc/63/27/50/1078632750.db2.gz YAZBIPGRWWAIHP-AWEZNQCLSA-N -1 1 409.533 2.421 20 10 HECDMM CN(C(=O)OC(C)(C)C)[C@@H](C(=O)OCC(=O)c1ccc([O-])c(O)c1)c1cnn(C)c1 ZINC000786699822 1080761609 /nfs/dbraw/zinc/76/16/09/1080761609.db2.gz QNTSNPDPPHAUPN-QGZVFWFLSA-N -1 1 419.434 2.165 20 10 HECDMM CCn1cnnc1-c1cccc(NC(=O)c2cc(NS(C)(=O)=O)ccc2[O-])c1 ZINC000769685075 1078480733 /nfs/dbraw/zinc/48/07/33/1078480733.db2.gz BCGQAWSIFLCLCQ-UHFFFAOYSA-N -1 1 401.448 2.294 20 10 HECDMM COc1ccc(Cn2nccc2NC(=O)c2cc(NS(C)(=O)=O)ccc2[O-])cc1 ZINC000769766712 1078546402 /nfs/dbraw/zinc/54/64/02/1078546402.db2.gz XAYXEDVITHGYTO-UHFFFAOYSA-N -1 1 416.459 2.269 20 10 HECDMM CC1CCN(c2cccc([N-]S(=O)(=O)c3cccc(S(N)(=O)=O)c3)c2)CC1 ZINC000740606095 1076213349 /nfs/dbraw/zinc/21/33/49/1076213349.db2.gz ZYQQGLVUBTZKKP-UHFFFAOYSA-N -1 1 409.533 2.371 20 10 HECDMM CCS(=O)(=O)Nc1ccc([N-]S(=O)(=O)c2cc(OC)cc(OC)c2)cc1 ZINC000767739822 1080060032 /nfs/dbraw/zinc/06/00/32/1080060032.db2.gz UDRAVRNWXIVRRW-UHFFFAOYSA-N -1 1 400.478 2.266 20 10 HECDMM CC(=O)C[C@H](C)NC(=O)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O ZINC000770087927 1078713870 /nfs/dbraw/zinc/71/38/70/1078713870.db2.gz TXAPFCYIRMKZRO-NSHDSACASA-N -1 1 421.431 2.199 20 10 HECDMM