smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)CCCN3S(C)(=O)=O)cc1F ZINC000005099706 132301337 /nfs/dbraw/zinc/30/13/37/132301337.db2.gz LBWTWBLEPKKZLM-UHFFFAOYSA-N -1 3 414.480 2.347 50 0 HEAAHM Cc1cn2c(nc(C)c(S(=O)(=O)[N-]c3ccc(N4CCOCC4)cc3)c2=O)s1 ZINC000008589464 132330621 /nfs/dbraw/zinc/33/06/21/132330621.db2.gz DLVZRQQIQGNYON-UHFFFAOYSA-N -1 3 420.516 2.010 50 0 HEAAHM COc1ccc(CCNC(=O)c2sccc2S(=O)(=O)[N-]C2CC2)cc1OC ZINC000032855922 523973828 /nfs/dbraw/zinc/97/38/28/523973828.db2.gz ZNOYBHLAFBUUJC-UHFFFAOYSA-N -1 3 410.517 2.179 50 0 HEAAHM COCc1nnc([N-]C(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc2)o1 ZINC000002720203 557746824 /nfs/dbraw/zinc/74/68/24/557746824.db2.gz ZSGMAHFHRPQIGF-STQMWFEESA-N -1 3 408.480 2.135 50 0 HEAAHM CCc1nc2sc([C@H](c3cccc(OC)c3)N3CCC(C(N)=O)CC3)c([O-])n2n1 ZINC000022853801 557840413 /nfs/dbraw/zinc/84/04/13/557840413.db2.gz LTSDOXLHDBIJIU-INIZCTEOSA-N -1 3 415.519 2.354 50 0 HEAAHM COc1ccc(CN2c3ccccc3[C@@]3(SC([N-]C(C)=O)=NN3C(C)=O)C2=O)cc1 ZINC000021151184 558432735 /nfs/dbraw/zinc/43/27/35/558432735.db2.gz QSPGUZWURCMAQN-OAQYLSRUSA-N -1 3 424.482 2.397 50 0 HEAAHM CCOc1cc(/C=C2/NC(=O)N(CC)C2=O)cc(I)c1[O-] ZINC000012629641 558441351 /nfs/dbraw/zinc/44/13/51/558441351.db2.gz TVOODOLXUUWCCS-UXBLZVDNSA-N -1 3 402.188 2.308 50 0 HEAAHM CCCNC(=O)[C@H](Cc1ccccc1)[N-]S(=O)(=O)c1cccc2nsnc21 ZINC000004434552 558556654 /nfs/dbraw/zinc/55/66/54/558556654.db2.gz MTMNZHDVMGCZCU-HNNXBMFYSA-N -1 3 404.517 2.107 50 0 HEAAHM O=C(c1ccc(-c2nnn[n-]2)cc1)N1CCN(Cc2nc3ccccc3s2)CC1 ZINC000014168400 558626952 /nfs/dbraw/zinc/62/69/52/558626952.db2.gz FIJZSRRJEZGLKB-UHFFFAOYSA-N -1 3 405.487 2.434 50 0 HEAAHM O=C(c1ccc(-c2nn[n-]n2)cc1)N1CCN(Cc2nc3ccccc3s2)CC1 ZINC000014168400 558626954 /nfs/dbraw/zinc/62/69/54/558626954.db2.gz FIJZSRRJEZGLKB-UHFFFAOYSA-N -1 3 405.487 2.434 50 0 HEAAHM O=C(CNC(=O)c1ccc(Cl)cc1Cl)[N-]N1C(=O)NC2(CCCCC2)C1=O ZINC000014200397 558636069 /nfs/dbraw/zinc/63/60/69/558636069.db2.gz UYWBNVHQUBTSDD-UHFFFAOYSA-N -1 3 413.261 2.009 50 0 HEAAHM O=C(C[C@@H](c1ccccc1)c1cc(C(=O)N2CCOCC2)ccc1[O-])N1CCOCC1 ZINC000016309375 558776855 /nfs/dbraw/zinc/77/68/55/558776855.db2.gz YRMFGDCFSDWFNA-FQEVSTJZSA-N -1 3 424.497 2.245 50 0 HEAAHM O=C([O-])c1ccc(N2C(=O)C[C@@H](NC3CCN(Cc4ccccc4)CC3)C2=O)cc1 ZINC000023550169 558781904 /nfs/dbraw/zinc/78/19/04/558781904.db2.gz ATFHLEFAUSFCHV-HXUWFJFHSA-N -1 3 407.470 2.271 50 0 HEAAHM CCCNC(=O)c1ccc(N2CCNCC2)c([N-]S(=O)(=O)c2cccs2)c1 ZINC000033034203 558858305 /nfs/dbraw/zinc/85/83/05/558858305.db2.gz BNYXWBXJIITNSN-UHFFFAOYSA-N -1 3 408.549 2.098 50 0 HEAAHM COc1cc(C(=O)OCCN2CCN(Cc3ccccc3)CC2)cc(OC)c1[O-] ZINC000096602361 558981573 /nfs/dbraw/zinc/98/15/73/558981573.db2.gz DBDUMTSGPFISIG-UHFFFAOYSA-N -1 3 400.475 2.384 50 0 HEAAHM CN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)Nc1ccccc1[O-])n2C ZINC000022024287 558984750 /nfs/dbraw/zinc/98/47/50/558984750.db2.gz ZZGQEBMYDVYGNV-UHFFFAOYSA-N -1 3 402.476 2.101 50 0 HEAAHM Cc1c([O-])ccc2c(COC(=O)CCN3C(=O)[C@@H]4CC=CC[C@@H]4C3=O)cc(=O)oc12 ZINC000096797761 558985297 /nfs/dbraw/zinc/98/52/97/558985297.db2.gz OSCCBKSNYZMFHW-IYBDPMFKSA-N -1 3 411.410 2.192 50 0 HEAAHM COc1cccc([C@H](C[N-]S(=O)(=O)c2ccc(F)cc2F)N2CCOCC2)c1 ZINC000023108043 559010839 /nfs/dbraw/zinc/01/08/39/559010839.db2.gz AFWKDLQHJRNAPI-SFHVURJKSA-N -1 3 412.458 2.325 50 0 HEAAHM CC(C)(C)c1ccc(-n2ncc3c2CCC[C@@H]3NC(=O)c2c[nH]c(=O)[n-]c2=O)cc1 ZINC000091364828 559071222 /nfs/dbraw/zinc/07/12/22/559071222.db2.gz VUKNUWQZTCWIJE-KRWDZBQOSA-N -1 3 407.474 2.354 50 0 HEAAHM CN1CCN([C@H]2CCN(c3ncccc3C(F)(F)F)C[C@H]2CCC(=O)[O-])CC1 ZINC000095385550 559080681 /nfs/dbraw/zinc/08/06/81/559080681.db2.gz VVDYDECSBDPMSA-ZBFHGGJFSA-N -1 3 400.445 2.408 50 0 HEAAHM Cc1csc2c1ncnc2N1CC[C@H](N2CCN(C)CC2)[C@H](CCC(=O)[O-])C1 ZINC000095390642 559080908 /nfs/dbraw/zinc/08/09/08/559080908.db2.gz JLPVRIWYHOHYQC-CVEARBPZSA-N -1 3 403.552 2.307 50 0 HEAAHM COc1ccc(Cl)cc1S(=O)(=O)[N-][C@@H](C)C(=O)Nc1ccc2c(c1)OCO2 ZINC000004937874 559211145 /nfs/dbraw/zinc/21/11/45/559211145.db2.gz YJNKLZOBGNWEEF-JTQLQIEISA-N -1 3 412.851 2.383 50 0 HEAAHM CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2ccc([O-])cc2)c1 ZINC000005060810 559239591 /nfs/dbraw/zinc/23/95/91/559239591.db2.gz OQBFFGCUFARCQS-UHFFFAOYSA-N -1 3 412.851 2.091 50 0 HEAAHM O=C(CN1CC(=O)[N-]C1=O)N[C@H](c1ccccc1)c1ccc(Br)cc1 ZINC000078871918 560540491 /nfs/dbraw/zinc/54/04/91/560540491.db2.gz ZKQBFDMTXZPZMF-QGZVFWFLSA-N -1 3 402.248 2.207 50 0 HEAAHM O=C(Nc1ccc2c(c1)C(=O)N1CCC[C@@H]1C(=O)N2)c1cc(-c2ccccn2)[n-]n1 ZINC000206246596 560555166 /nfs/dbraw/zinc/55/51/66/560555166.db2.gz LLAZLYSKVNIZTA-GOSISDBHSA-N -1 3 402.414 2.281 50 0 HEAAHM COc1ccc(S(=O)(=O)[N-]c2ccc(-n3cnnn3)cc2)cc1Br ZINC000005602718 560629434 /nfs/dbraw/zinc/62/94/34/560629434.db2.gz WDKVNOGCMWRUTA-UHFFFAOYSA-N -1 3 410.253 2.234 50 0 HEAAHM O=c1c(CN2CCSCC2)coc([O-])c1CN1CCO[C@H](c2ccccc2)C1 ZINC000101374025 560793484 /nfs/dbraw/zinc/79/34/84/560793484.db2.gz NCJXNRDIQRHUIC-IBGZPJMESA-N -1 3 402.516 2.468 50 0 HEAAHM O=c1occ(CN2CCSCC2)c([O-])c1CN1CCO[C@H](c2ccccc2)C1 ZINC000101374025 560793485 /nfs/dbraw/zinc/79/34/85/560793485.db2.gz NCJXNRDIQRHUIC-IBGZPJMESA-N -1 3 402.516 2.468 50 0 HEAAHM C[C@H](OC(=O)CC[N-]S(=O)(=O)c1cccs1)C(=O)N1[C@@H](C)CCC[C@@H]1C ZINC000104096603 560848091 /nfs/dbraw/zinc/84/80/91/560848091.db2.gz DRBAUQFPKVEDHV-IHRRRGAJSA-N -1 3 402.538 2.138 50 0 HEAAHM CN1CCN([C@@H](C[N-]S(=O)(=O)c2cc(F)cc(F)c2)c2cccs2)CC1 ZINC000048308989 568436396 /nfs/dbraw/zinc/43/63/96/568436396.db2.gz BETLBTVVZCBUII-INIZCTEOSA-N -1 3 401.504 2.293 50 0 HEAAHM COc1cc2c(cc1OC)[C@@H](c1c(=O)[nH]c(=O)n(-c3ccc(C)c(C)c3)c1[O-])NCC2 ZINC000020410510 568605183 /nfs/dbraw/zinc/60/51/83/568605183.db2.gz BLJQLNMFTUTWAG-FQEVSTJZSA-N -1 3 423.469 2.101 50 0 biogenic HEAAHM COc1cc([C@H]2SCC(=O)Nc3c2c(=O)[n-]n3C2CCOCC2)cc(OC)c1O ZINC000096117354 568696938 /nfs/dbraw/zinc/69/69/38/568696938.db2.gz KRIPJABSBFBDKB-QGZVFWFLSA-N -1 3 421.475 2.438 50 0 HEAAHM COc1cccc([C@@H]2CC(c3ccccc3[N-]S(C)(=O)=O)=NN2S(C)(=O)=O)c1 ZINC000097165236 568769599 /nfs/dbraw/zinc/76/95/99/568769599.db2.gz DOUHWSNNRPMZEG-SFHVURJKSA-N -1 3 423.516 2.177 50 0 HEAAHM Nc1c(C(=O)c2ccc(Cl)s2)sc2c1c(=O)[n-]c(=O)n2C[C@@H]1CCCO1 ZINC000002624825 568788877 /nfs/dbraw/zinc/78/88/77/568788877.db2.gz GKJMDIWSMQXMGB-ZETCQYMHSA-N -1 3 411.892 2.458 50 0 HEAAHM Cc1cc2nc(SCC(=O)N3CCN(c4ccccc4F)CC3)[n-]c(=O)c2[nH]1 ZINC000057521069 568850016 /nfs/dbraw/zinc/85/00/16/568850016.db2.gz IBVBDMXMMHGBAN-UHFFFAOYSA-N -1 3 401.467 2.140 50 0 HEAAHM Cc1cc(=NC(=O)c2cc3cc(Cl)ccc3n2C)n([C@H]2CCS(=O)(=O)C2)[n-]1 ZINC000334159264 568863307 /nfs/dbraw/zinc/86/33/07/568863307.db2.gz MZXPFHBTIHVOTO-AWEZNQCLSA-N -1 3 406.895 2.370 50 0 HEAAHM COC[C@@H](O)CNC(=O)c1ccc(Cl)c([N-]S(=O)(=O)c2ccc(F)cc2)c1 ZINC000083897929 568924129 /nfs/dbraw/zinc/92/41/29/568924129.db2.gz OAYPSERJYLVPKD-ZDUSSCGKSA-N -1 3 416.858 2.017 50 0 HEAAHM COc1ccc(Cl)cc1S(=O)(=O)[N-]C[C@H](c1ccccn1)N1CCOCC1 ZINC000670451400 568926474 /nfs/dbraw/zinc/92/64/74/568926474.db2.gz ZXYPVPFXDVWOSL-MRXNPFEDSA-N -1 3 411.911 2.095 50 0 HEAAHM CC[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)[N-]S(=O)(=O)c1cccc2nsnc21 ZINC000004111261 568944186 /nfs/dbraw/zinc/94/41/86/568944186.db2.gz UQRCCFNOJPLRFM-CZUORRHYSA-N -1 3 418.544 2.496 50 0 HEAAHM COc1cccc(C(=O)N2CCC([N-]S(=O)(=O)c3cccs3)CC2)c1OC ZINC000012761367 568945790 /nfs/dbraw/zinc/94/57/90/568945790.db2.gz NSWNSQOARVAYHZ-UHFFFAOYSA-N -1 3 410.517 2.348 50 0 HEAAHM Cc1ccc(N2C(=O)N[C@]([N-]S(=O)(=O)c3ccccc3)(C(F)(F)F)C2=O)cc1 ZINC000015935209 569023164 /nfs/dbraw/zinc/02/31/64/569023164.db2.gz UXTDTSDKBSMXMC-MRXNPFEDSA-N -1 3 413.377 2.493 50 0 HEAAHM CN1CCN2c3ccccc3C[C@]3(C(=O)[N-]C(=O)N(c4ccccc4Cl)C3=O)[C@H]2C1 ZINC000245325699 569055864 /nfs/dbraw/zinc/05/58/64/569055864.db2.gz HJSFJQDWUUWQDX-XMSQKQJNSA-N -1 3 424.888 2.286 50 0 HEAAHM O=C(CSc1n[n-]c(-c2cccs2)n1)N1CCN(C(=O)c2ccco2)CC1 ZINC000007016278 569201001 /nfs/dbraw/zinc/20/10/01/569201001.db2.gz SMCPTSRZPPNWOV-UHFFFAOYSA-N -1 3 403.489 2.203 50 0 HEAAHM Cc1cccc([C@@H]2CC(c3ccccc3[N-]S(C)(=O)=O)=NN2S(C)(=O)=O)c1 ZINC000089669369 569262199 /nfs/dbraw/zinc/26/21/99/569262199.db2.gz MKQBCZVYIRUXFZ-SFHVURJKSA-N -1 3 407.517 2.477 50 0 HEAAHM Cc1cccc([C@H]2CC(c3ccccc3[N-]S(C)(=O)=O)=NN2S(C)(=O)=O)c1 ZINC000089669371 569262244 /nfs/dbraw/zinc/26/22/44/569262244.db2.gz MKQBCZVYIRUXFZ-GOSISDBHSA-N -1 3 407.517 2.477 50 0 HEAAHM O=C(COc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1)N1CCOCC1 ZINC000002876819 569278442 /nfs/dbraw/zinc/27/84/42/569278442.db2.gz SLPCNBRAXQYXGM-UHFFFAOYSA-N -1 3 410.879 2.378 50 0 HEAAHM COc1ccc(C=CC(=O)[N-]C2=NN3C(=NC(=O)C[C@@H]3c3ccccc3)N2)cc1OC ZINC000002416906 569397472 /nfs/dbraw/zinc/39/74/72/569397472.db2.gz YOUKYWBKIJXVEI-PXUDHTSWSA-N -1 3 419.441 2.037 50 0 HEAAHM CCCN1CCc2nc(SCC(=O)Nc3ccc4c(c3)OCCO4)[n-]c(=O)c2C1 ZINC000067291862 571068216 /nfs/dbraw/zinc/06/82/16/571068216.db2.gz ZQBIUALBRPUWFG-UHFFFAOYSA-N -1 3 416.503 2.452 50 0 HEAAHM CCCC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)C(=O)NCCO3)cc1 ZINC000008961825 571190136 /nfs/dbraw/zinc/19/01/36/571190136.db2.gz ULOGNJQXLGSRJP-UHFFFAOYSA-N -1 3 403.460 2.348 50 0 HEAAHM Cn1c(CCC(N)=O)nnc1SCc1nc(=O)c2c(-c3ccco3)csc2[n-]1 ZINC000009608369 571273386 /nfs/dbraw/zinc/27/33/86/571273386.db2.gz CPHXJZGHWUZNKI-UHFFFAOYSA-N -1 3 416.488 2.083 50 0 HEAAHM C[C@@H](Sc1n[n-]c(-c2cccs2)n1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 ZINC000009963503 571293000 /nfs/dbraw/zinc/29/30/00/571293000.db2.gz XBNURYIBMUKISL-SECBINFHSA-N -1 3 409.518 2.300 50 0 HEAAHM COc1ccccc1N1CCN(c2nc(CSc3ncccn3)cc(=O)[n-]2)CC1 ZINC000008990191 132334530 /nfs/dbraw/zinc/33/45/30/132334530.db2.gz AOSVQKUBUNDCMU-UHFFFAOYSA-N -1 3 410.503 2.187 50 0 HEAAHM CC(=O)N1CCc2cc(Br)c(S(=O)(=O)[N-]Cc3cccnc3)cc21 ZINC000040450139 519630558 /nfs/dbraw/zinc/63/05/58/519630558.db2.gz GFDXTKKRFILFEL-UHFFFAOYSA-N -1 3 410.293 2.232 50 0 HEAAHM COC(=O)c1sccc1S(=O)(=O)[N-]C[C@@H](C)N1CCN(c2ccccc2)CC1 ZINC000032440740 522452599 /nfs/dbraw/zinc/45/25/99/522452599.db2.gz CCIWXYDFZNZXTI-OAHLLOKOSA-N -1 3 423.560 2.024 50 0 HEAAHM CN(Cc1cnn(-c2ccccc2)c1)C(=O)CC[N-]S(=O)(=O)c1cccs1 ZINC000032778064 523507445 /nfs/dbraw/zinc/50/74/45/523507445.db2.gz LCNVXPRSJGMKDY-UHFFFAOYSA-N -1 3 404.517 2.261 50 0 HEAAHM CC(=O)c1ccc(N2CCN(C(=O)c3ccc([N-]S(C)(=O)=O)cc3)CC2)c(F)c1 ZINC000010393831 534850801 /nfs/dbraw/zinc/85/08/01/534850801.db2.gz SMPJCTZLZSTSJH-UHFFFAOYSA-N -1 3 419.478 2.362 50 0 HEAAHM O=S(=O)([N-]CCc1ccccn1)c1cc(S(=O)(=O)c2ccccc2)cs1 ZINC000001034817 557149610 /nfs/dbraw/zinc/14/96/10/557149610.db2.gz IPWNYUQJCCGHJH-UHFFFAOYSA-N -1 3 408.526 2.497 50 0 HEAAHM O=C(COc1ccc(I)cc1)Nc1ccc2c(c1)C(=O)[N-]C2=O ZINC000001111341 557183752 /nfs/dbraw/zinc/18/37/52/557183752.db2.gz WHKIKFRXNLHBPJ-UHFFFAOYSA-N -1 3 422.178 2.192 50 0 HEAAHM O=C([N-]N1C(=O)c2ccccc2C1=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1 ZINC000004695700 557582346 /nfs/dbraw/zinc/58/23/46/557582346.db2.gz BDHDUEYMYMXXGG-UHFFFAOYSA-N -1 3 411.373 2.428 50 0 HEAAHM Cc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)NC[C@@H]3CCCO3)cc2)cc1 ZINC000004809103 557599493 /nfs/dbraw/zinc/59/94/93/557599493.db2.gz AKJCQONWGLMWEJ-SFHVURJKSA-N -1 3 404.488 2.470 50 0 HEAAHM O=C(CNC(=O)c1sccc1-c1ccccc1)Nc1cccc2c(=O)[nH][n-]c(=O)c12 ZINC000072040040 558434159 /nfs/dbraw/zinc/43/41/59/558434159.db2.gz LXYXQXYKKLDPGJ-UHFFFAOYSA-N -1 3 420.450 2.313 50 0 HEAAHM O=C(CNC(=O)c1sccc1-c1ccccc1)Nc1cccc2c(=O)[n-][nH]c(=O)c12 ZINC000072040040 558434163 /nfs/dbraw/zinc/43/41/63/558434163.db2.gz LXYXQXYKKLDPGJ-UHFFFAOYSA-N -1 3 420.450 2.313 50 0 HEAAHM CS(=O)(=O)[N-]c1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 ZINC000013152872 558524089 /nfs/dbraw/zinc/52/40/89/558524089.db2.gz LEZHMWZXDXZKEG-UHFFFAOYSA-N -1 3 423.516 2.095 50 0 HEAAHM O=C(Cn1ccccc1=O)Nc1ccc([N-]S(=O)(=O)c2ccc(F)cc2)cc1 ZINC000024050305 558586802 /nfs/dbraw/zinc/58/68/02/558586802.db2.gz SPACCNYLQKLKTK-UHFFFAOYSA-N -1 3 401.419 2.427 50 0 HEAAHM Cc1ccc(NC(=O)COC(=O)c2ccc([C@@]3(C)NC(=O)[N-]C3=O)cc2)cc1Cl ZINC000072312588 558837901 /nfs/dbraw/zinc/83/79/01/558837901.db2.gz GAIFSYWCYJOXOU-HXUWFJFHSA-N -1 3 415.833 2.499 50 0 HEAAHM O=C(COC(=O)c1ccc(Cl)cc1[O-])NCc1ccccc1CN1CCOCC1 ZINC000022988109 558839531 /nfs/dbraw/zinc/83/95/31/558839531.db2.gz LXLPBEUTEDYVSK-UHFFFAOYSA-N -1 3 418.877 2.351 50 0 HEAAHM NC(=O)C1CCN(C(=O)c2ccc(S(=O)(=O)[N-]c3ccccc3Cl)cc2)CC1 ZINC000033028049 558851710 /nfs/dbraw/zinc/85/17/10/558851710.db2.gz RDCZTROKSAWTCP-UHFFFAOYSA-N -1 3 421.906 2.478 50 0 HEAAHM CCNC(=O)c1ccc(N2CCNCC2)c([N-]S(=O)(=O)c2ccc(C)cc2C)c1 ZINC000033034150 558858328 /nfs/dbraw/zinc/85/83/28/558858328.db2.gz IKXGCFJPLDVODQ-UHFFFAOYSA-N -1 3 416.547 2.264 50 0 HEAAHM C[C@@H](NC(=O)c1cnc(Cc2c(Cl)cccc2Cl)[n-]c1=O)c1nncn1C ZINC000091617082 559072396 /nfs/dbraw/zinc/07/23/96/559072396.db2.gz GXHUWGKTNPQDIP-SECBINFHSA-N -1 3 407.261 2.287 50 0 HEAAHM C[C@H](Cn1cncn1)NC(=O)c1cnc(Cc2c(Cl)cccc2Cl)[n-]c1=O ZINC000091779415 559073587 /nfs/dbraw/zinc/07/35/87/559073587.db2.gz MBEKUBIVYSDEHF-SNVBAGLBSA-N -1 3 407.261 2.078 50 0 HEAAHM Cc1ccccc1CN1CCN(C(=O)CC[N-]S(=O)(=O)c2cccs2)CC1 ZINC000023638409 559178452 /nfs/dbraw/zinc/17/84/52/559178452.db2.gz BXJZCBDXTNUSQB-UHFFFAOYSA-N -1 3 407.561 2.069 50 0 HEAAHM Cc1cccnc1NC(=O)[C@@H]([N-]S(=O)(=O)c1cccc2nsnc21)C(C)C ZINC000004925446 559207731 /nfs/dbraw/zinc/20/77/31/559207731.db2.gz YZYQLRZOODORPA-AWEZNQCLSA-N -1 3 405.505 2.336 50 0 HEAAHM Cc1ccc([N-]S(=O)(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2C)cc1C ZINC000011858076 559262741 /nfs/dbraw/zinc/26/27/41/559262741.db2.gz JCPBYIQRWWUBNY-UHFFFAOYSA-N -1 3 408.501 2.479 50 0 HEAAHM Cc1cc(C)cc([N-]S(=O)(=O)c2ccc(N3C(=O)[C@@H](C)CS3(=O)=O)cc2)c1 ZINC000011858180 559262822 /nfs/dbraw/zinc/26/28/22/559262822.db2.gz WEZMTWGMEZUYBY-AWEZNQCLSA-N -1 3 408.501 2.417 50 0 HEAAHM CCN1CCN(C(=O)c2ccc(S(=O)(=O)[N-]c3ccc(OC)cc3)cc2)CC1 ZINC000005652939 560637219 /nfs/dbraw/zinc/63/72/19/560637219.db2.gz QVQFZVCYCLNJCA-UHFFFAOYSA-N -1 3 403.504 2.274 50 0 HEAAHM CN(C)[C@@H](CNC(=O)Cn1[n-]c(=O)c2ccccc2c1=O)c1ccccc1Cl ZINC000017702511 560723611 /nfs/dbraw/zinc/72/36/11/560723611.db2.gz XBBUATJQNBTJQE-KRWDZBQOSA-N -1 3 400.866 2.175 50 0 HEAAHM O=c1c(CN2CCN(c3ccccc3)CC2)coc([O-])c1CN1CCSCC1 ZINC000101373908 560793544 /nfs/dbraw/zinc/79/35/44/560793544.db2.gz XGAXYKPSFZEHAN-UHFFFAOYSA-N -1 3 401.532 2.216 50 0 HEAAHM O=c1occ(CN2CCN(c3ccccc3)CC2)c([O-])c1CN1CCSCC1 ZINC000101373908 560793546 /nfs/dbraw/zinc/79/35/46/560793546.db2.gz XGAXYKPSFZEHAN-UHFFFAOYSA-N -1 3 401.532 2.216 50 0 HEAAHM COc1cccc([C@@H]2[C@@H](S(=O)(=O)[N-]Cc3ccc(F)cc3)CON2C)c1OC ZINC000105049824 560860624 /nfs/dbraw/zinc/86/06/24/560860624.db2.gz SNVIXQLASKLDQO-ZWKOTPCHSA-N -1 3 410.467 2.249 50 0 HEAAHM O=C(Cn1cc(C(F)(F)F)ccc1=O)N1CCC(C(=O)Nc2ccccc2[O-])CC1 ZINC000048287318 568434579 /nfs/dbraw/zinc/43/45/79/568434579.db2.gz RVSKKJDYCNYNLY-UHFFFAOYSA-N -1 3 423.391 2.450 50 0 HEAAHM CN1CCN([C@H](C[N-]S(=O)(=O)c2cc(F)cc(F)c2)c2cccs2)CC1 ZINC000048308991 568436433 /nfs/dbraw/zinc/43/64/33/568436433.db2.gz BETLBTVVZCBUII-MRXNPFEDSA-N -1 3 401.504 2.293 50 0 HEAAHM Cc1noc(C)c1S(=O)(=O)[N-]CCn1nc(-c2ccccn2)c2c1CCCC2 ZINC000096121515 568699806 /nfs/dbraw/zinc/69/98/06/568699806.db2.gz ASJFEVQSDOTMLU-UHFFFAOYSA-N -1 3 401.492 2.407 50 0 HEAAHM COCCn1cnc2ccc(NC(=O)c3c[n-]c4c(F)cccc4c3=O)cc2c1=O ZINC000096232526 568708270 /nfs/dbraw/zinc/70/82/70/568708270.db2.gz YXPIEBICJVNVCG-UHFFFAOYSA-N -1 3 408.389 2.276 50 0 HEAAHM COCCn1cnc2ccc(NC(=O)c3cnc4c(F)cccc4c3[O-])cc2c1=O ZINC000096232526 568708271 /nfs/dbraw/zinc/70/82/71/568708271.db2.gz YXPIEBICJVNVCG-UHFFFAOYSA-N -1 3 408.389 2.276 50 0 HEAAHM Cc1cc(C)n2nc(C(=O)[N-]c3c4ccccc4oc3C(=O)N3CCOCC3)nc2n1 ZINC000018948180 568744005 /nfs/dbraw/zinc/74/40/05/568744005.db2.gz CSWNEDPEEHCPSO-UHFFFAOYSA-N -1 3 420.429 2.212 50 0 HEAAHM Cc1cnc(NC(=O)[C@H]([N-]S(=O)(=O)c2cccc3nsnc32)C(C)C)s1 ZINC000019079733 568752711 /nfs/dbraw/zinc/75/27/11/568752711.db2.gz GGRKBCFNMGPVNL-GFCCVEGCSA-N -1 3 411.534 2.398 50 0 HEAAHM Cc1cnc(NC(=O)[C@@H]([N-]S(=O)(=O)c2cccc3nsnc32)C(C)C)s1 ZINC000019079737 568752772 /nfs/dbraw/zinc/75/27/72/568752772.db2.gz GGRKBCFNMGPVNL-LBPRGKRZSA-N -1 3 411.534 2.398 50 0 HEAAHM CN1CCN(c2nc3c(c(=O)[n-]2)[C@H](c2ccccc2C(F)(F)F)CC(=O)N3)CC1 ZINC000670416079 568767147 /nfs/dbraw/zinc/76/71/47/568767147.db2.gz HWSJIRKWTWYZRN-LBPRGKRZSA-N -1 3 407.396 2.427 50 0 HEAAHM COc1ccc([C@H](c2sc3ncnn3c2[O-])N2CCC3(CC2)OCCO3)cc1 ZINC000022609427 568771767 /nfs/dbraw/zinc/77/17/67/568771767.db2.gz GJHIZCRVWUMKRL-OAHLLOKOSA-N -1 3 402.476 2.433 50 0 HEAAHM O=C1N[C@]([N-]S(=O)(=O)c2ccccc2)(C(F)(F)F)C(=O)N1Cc1ccccc1 ZINC000002504109 568777474 /nfs/dbraw/zinc/77/74/74/568777474.db2.gz IWAZHSCCNMZPPE-MRXNPFEDSA-N -1 3 413.377 2.180 50 0 HEAAHM COC(=O)c1sccc1S(=O)(=O)[N-]C[C@]1(O)CCCc2cc(OC)ccc21 ZINC000225712474 568779590 /nfs/dbraw/zinc/77/95/90/568779590.db2.gz XDWWAHKQUOFTFI-GOSISDBHSA-N -1 3 411.501 2.046 50 0 HEAAHM COC(=O)C1C(C)=Nc2ncnn2[C@@H]1c1ccc([O-])c(I)c1 ZINC000028296256 568784026 /nfs/dbraw/zinc/78/40/26/568784026.db2.gz CAZVVFGQLGBUTA-GFCCVEGCSA-N -1 3 412.187 2.050 50 0 HEAAHM C[C@H]([N-]S(=O)(=O)c1cccc2nsnc21)C(=O)Nc1ccc2c(c1)CCC2 ZINC000002664275 568799826 /nfs/dbraw/zinc/79/98/26/568799826.db2.gz BTFVEOCLUPZEGQ-NSHDSACASA-N -1 3 402.501 2.486 50 0 HEAAHM COCCCNC(=O)C[C@@H]([N-]S(=O)(=O)c1ccc(Cl)cc1)c1ccco1 ZINC000002938598 568818792 /nfs/dbraw/zinc/81/87/92/568818792.db2.gz FBVJFUHSGMXHSH-OAHLLOKOSA-N -1 3 400.884 2.495 50 0 HEAAHM Cc1cc2nc(SCC(=O)N3CCN(c4ccc(F)cc4)CC3)[n-]c(=O)c2[nH]1 ZINC000057521056 568849965 /nfs/dbraw/zinc/84/99/65/568849965.db2.gz DXXUKPAHYAJQRU-UHFFFAOYSA-N -1 3 401.467 2.140 50 0 HEAAHM O=C(C[N-]S(=O)(=O)c1ccc(Br)s1)NCc1ccc(F)cc1 ZINC000004880290 568940979 /nfs/dbraw/zinc/94/09/79/568940979.db2.gz ULZAWMKWPJIXSQ-UHFFFAOYSA-N -1 3 407.286 2.244 50 0 HEAAHM COC(=O)c1cc(-c2cc(OC)ccc2OC)nc2c1c(=O)[n-]c(=O)n2CC(C)C ZINC000008345985 568994679 /nfs/dbraw/zinc/99/46/79/568994679.db2.gz WKKKNAALCZAZKF-UHFFFAOYSA-N -1 3 413.430 2.212 50 0 HEAAHM COC(=O)c1c(C)nc(=O)[n-]c1SCC(=O)N1CCC(Cc2ccccc2)CC1 ZINC000012863586 569011957 /nfs/dbraw/zinc/01/19/57/569011957.db2.gz GXMWCSFUWKQWJY-UHFFFAOYSA-N -1 3 415.515 2.438 50 0 HEAAHM Cc1nc2ncnn2c(C)c1CCC(=O)N1CCC(C(=O)Nc2ccccc2[O-])CC1 ZINC000016112363 569029003 /nfs/dbraw/zinc/02/90/03/569029003.db2.gz YMKRYBVMPCCEOI-UHFFFAOYSA-N -1 3 422.489 2.257 50 0 HEAAHM COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)[N-]c2ccc(F)c(F)c2F)c1 ZINC000016129226 569029288 /nfs/dbraw/zinc/02/92/88/569029288.db2.gz WPMQIPXVBXAXNY-UHFFFAOYSA-N -1 3 403.334 2.478 50 0 HEAAHM O=C(C[N-]S(=O)(=O)c1ccc(Cl)s1)N1CCO[C@@H](c2ccccc2)C1 ZINC000035594967 569045520 /nfs/dbraw/zinc/04/55/20/569045520.db2.gz YCJUIQLQVXJTIT-CYBMUJFWSA-N -1 3 400.909 2.280 50 0 HEAAHM CCOC(=O)c1c([N-]C(=O)C(=O)NCc2cccnc2)sc2c1CC(C)(C)OC2 ZINC000006672773 569087244 /nfs/dbraw/zinc/08/72/44/569087244.db2.gz QRDKQIIPLGEKJA-UHFFFAOYSA-N -1 3 417.487 2.426 50 0 HEAAHM O=C(c1nnc(-c2csc(S(=O)(=O)[N-]Cc3ccco3)c2)o1)N1CCCC1 ZINC000065098786 569176940 /nfs/dbraw/zinc/17/69/40/569176940.db2.gz OQOXQKCSDPJKOV-UHFFFAOYSA-N -1 3 408.461 2.106 50 0 HEAAHM C[C@H](OC(=O)[C@@H]1COc2ccccc2O1)C(=O)c1ccc([N-]S(C)(=O)=O)cc1 ZINC000007026246 569201616 /nfs/dbraw/zinc/20/16/16/569201616.db2.gz VSOJAUYQHOVJSY-SJCJKPOMSA-N -1 3 405.428 2.013 50 0 HEAAHM CCc1cc(=O)[n-]c(-c2ccc(N3Cc4c(OC)ccc(OC)c4[C@@H](O)C3)nc2)n1 ZINC000170623492 569249773 /nfs/dbraw/zinc/24/97/73/569249773.db2.gz GFCOVBRHMVZTJA-INIZCTEOSA-N -1 3 408.458 2.465 50 0 HEAAHM CCOc1ccc(-n2c(=O)[nH]c([O-])c([C@H]3NCCc4c5ccccc5[nH]c43)c2=O)cc1 ZINC000017015141 569271764 /nfs/dbraw/zinc/27/17/64/569271764.db2.gz NXVINTHIBRDKNQ-HXUWFJFHSA-N -1 3 418.453 2.347 50 0 biogenic HEAAHM CCOc1ccc(-n2c([O-])c([C@H]3NCCc4c5ccccc5[nH]c43)c(=O)[nH]c2=O)cc1 ZINC000017015141 569271765 /nfs/dbraw/zinc/27/17/65/569271765.db2.gz NXVINTHIBRDKNQ-HXUWFJFHSA-N -1 3 418.453 2.347 50 0 biogenic HEAAHM O=C(Cc1c[nH]c2ccccc12)N1CCN(Cc2nc3ccsc3c(=O)[n-]2)CC1 ZINC000054723197 569298179 /nfs/dbraw/zinc/29/81/79/569298179.db2.gz MFXDAGFPXNSLOB-UHFFFAOYSA-N -1 3 407.499 2.353 50 0 HEAAHM CCc1cc(=O)[n-]c(-c2cccc(NC(=O)N3CCN(Cc4noc(C)n4)CC3)c2)n1 ZINC000078821596 569420712 /nfs/dbraw/zinc/42/07/12/569420712.db2.gz XNHFPQNDWPVVTG-UHFFFAOYSA-N -1 3 423.477 2.040 50 0 HEAAHM CCCn1c(=O)[n-]c(=O)c2c(C(=O)OCC(=O)c3ccccc3)cc(C3CC3)nc21 ZINC000040072525 571153059 /nfs/dbraw/zinc/15/30/59/571153059.db2.gz HFVHICMZKNMMFP-UHFFFAOYSA-N -1 3 407.426 2.412 50 0 HEAAHM COc1ccc2[nH]c3c(c2c1)CCN[C@@H]3c1c(=O)[nH]c(=O)n(-c2ccccc2F)c1[O-] ZINC000009359818 571251461 /nfs/dbraw/zinc/25/14/61/571251461.db2.gz GELXPOOMVRUBOO-LJQANCHMSA-N -1 3 422.416 2.096 50 0 biogenic HEAAHM COc1ccc(F)cc1S(=O)(=O)[N-]CC1CCN(C(=O)c2cccnc2)CC1 ZINC000070921516 571281801 /nfs/dbraw/zinc/28/18/01/571281801.db2.gz BDIOCMKTBNHWOG-UHFFFAOYSA-N -1 3 407.467 2.060 50 0 HEAAHM CC(C)(C)CC(=O)N1CCN(c2nc(CN3CCc4ccccc4C3)cc(=O)[n-]2)CC1 ZINC000035926468 571316996 /nfs/dbraw/zinc/31/69/96/571316996.db2.gz WTVSCSIRDMIZNZ-UHFFFAOYSA-N -1 3 423.561 2.413 50 0 HEAAHM CC(=O)[N-]C1=NN(C(C)=O)[C@](Cn2c3ccccc3oc2=O)(c2ccccc2)S1 ZINC000040487569 519643596 /nfs/dbraw/zinc/64/35/96/519643596.db2.gz BPMXDAFYGWNSKX-FQEVSTJZSA-N -1 3 410.455 2.450 50 0 HEAAHM COc1cccc(C(=O)N2CCN(Cc3nc(Cc4ccccc4)no3)CC2)c1[O-] ZINC000032914488 525801333 /nfs/dbraw/zinc/80/13/33/525801333.db2.gz JMHWXQFEMMYOHU-UHFFFAOYSA-N -1 3 408.458 2.333 50 0 HEAAHM COC(=O)[C@@H](CC(C)C)[N-]S(=O)(=O)c1ccc(-c2nnc(SC)n2C)s1 ZINC000002153707 557319898 /nfs/dbraw/zinc/31/98/98/557319898.db2.gz LYTMVFJQVLDHIJ-SNVBAGLBSA-N -1 3 418.566 2.132 50 0 HEAAHM O=C1N[C@]([N-]S(=O)(=O)c2ccccc2)(C(F)(F)F)C(=O)N1c1ccccc1F ZINC000002863676 557411404 /nfs/dbraw/zinc/41/14/04/557411404.db2.gz OKHIXUNXVNMSKF-OAHLLOKOSA-N -1 3 417.340 2.119 50 0 HEAAHM CC(=O)[N-]C1=NN(C(C)=O)[C@]2(S1)c1ccccc1N(CCOc1ccccc1)C2=O ZINC000008843682 557811769 /nfs/dbraw/zinc/81/17/69/557811769.db2.gz CXCHNHPWOZGVRE-NRFANRHFSA-N -1 3 424.482 2.267 50 0 HEAAHM COc1ccc(CN2c3ccccc3[C@]3(SC([N-]C(C)=O)=NN3C(C)=O)C2=O)cc1 ZINC000021151181 558432729 /nfs/dbraw/zinc/43/27/29/558432729.db2.gz QSPGUZWURCMAQN-NRFANRHFSA-N -1 3 424.482 2.397 50 0 HEAAHM O=C(c1ccccc1[O-])N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 ZINC000012906356 558484121 /nfs/dbraw/zinc/48/41/21/558484121.db2.gz CYDTZTNCTHJEMN-UHFFFAOYSA-N -1 3 400.500 2.418 50 0 HEAAHM CS(=O)(=O)[N-]c1ccccc1NC(=O)CN1C(=O)COc2ccc(Cl)cc21 ZINC000024894022 558619269 /nfs/dbraw/zinc/61/92/69/558619269.db2.gz DJEZPIVCRZOLDG-UHFFFAOYSA-N -1 3 409.851 2.076 50 0 HEAAHM COc1ccc([C@H]2CCCN2C(=O)Cn2[n-]c(=O)c3ccccc3c2=O)c(OC)c1 ZINC000015829553 558754854 /nfs/dbraw/zinc/75/48/54/558754854.db2.gz HRHLPRSADLRPHG-GOSISDBHSA-N -1 3 409.442 2.483 50 0 HEAAHM Cc1nc(N2CCN(C)CC2)ncc1C(=O)[N-]c1c(F)c(F)c(F)c(F)c1F ZINC000046005002 558838537 /nfs/dbraw/zinc/83/85/37/558838537.db2.gz DPMFOFWGCTYNCS-UHFFFAOYSA-N -1 3 401.339 2.485 50 0 HEAAHM CC(C)c1nnc(CNC(=O)[C@@H]([N-]S(=O)(=O)c2ccccc2F)C(C)C)s1 ZINC000072313761 558841082 /nfs/dbraw/zinc/84/10/82/558841082.db2.gz FRSZCBDSTFGESM-HNNXBMFYSA-N -1 3 414.528 2.420 50 0 HEAAHM Cc1ccc(S(=O)(=O)[N-]c2cc(C(=O)N(C)C)ccc2N2CCNCC2)cc1C ZINC000033033351 558857547 /nfs/dbraw/zinc/85/75/47/558857547.db2.gz ORUJHFZRTLZSQE-UHFFFAOYSA-N -1 3 416.547 2.216 50 0 HEAAHM O=S(=O)([N-]C[C@H](c1ccc(F)cc1)N1CCOCC1)c1ccc(F)c(F)c1 ZINC000033047827 558883672 /nfs/dbraw/zinc/88/36/72/558883672.db2.gz VBLNRFYSTWZZJK-GOSISDBHSA-N -1 3 400.422 2.456 50 0 HEAAHM CN1CCN(C(=O)COc2ccc(S(=O)(=O)[N-]c3ccc(Cl)cc3)cc2)CC1 ZINC000016400973 559077250 /nfs/dbraw/zinc/07/72/50/559077250.db2.gz CJXIHYDUWYUSIP-UHFFFAOYSA-N -1 3 423.922 2.294 50 0 HEAAHM O=C([O-])CC[C@@H]1CN(c2ccc(CN3CCCC3)cn2)CC[C@@H]1N1CCOCC1 ZINC000095390337 559080867 /nfs/dbraw/zinc/08/08/67/559080867.db2.gz KTANOHBPMPHGPS-UXHICEINSA-N -1 3 402.539 2.069 50 0 HEAAHM CCOc1ccc([N-]S(=O)(=O)c2ccc(N3C(=O)[C@@H](C)CS3(=O)=O)cc2)cc1 ZINC000011858197 559262777 /nfs/dbraw/zinc/26/27/77/559262777.db2.gz LYCRCQOXRUETNH-ZDUSSCGKSA-N -1 3 424.500 2.199 50 0 HEAAHM Cc1c(NC(=O)C[C@@H](NCc2ccccc2)C(=O)[O-])c(=O)n(-c2ccccc2)n1C ZINC000005258944 560551055 /nfs/dbraw/zinc/55/10/55/560551055.db2.gz FGWWWTIKOXLQJU-GOSISDBHSA-N -1 3 408.458 2.056 50 0 HEAAHM O=c1c(CN2CCN(c3ccc(Cl)cc3)CC2)coc([O-])c1CN1CCOCC1 ZINC000101374558 560793490 /nfs/dbraw/zinc/79/34/90/560793490.db2.gz HBJRHQASCALLEU-UHFFFAOYSA-N -1 3 419.909 2.153 50 0 HEAAHM O=c1occ(CN2CCN(c3ccc(Cl)cc3)CC2)c([O-])c1CN1CCOCC1 ZINC000101374558 560793491 /nfs/dbraw/zinc/79/34/91/560793491.db2.gz HBJRHQASCALLEU-UHFFFAOYSA-N -1 3 419.909 2.153 50 0 HEAAHM Cn1ccnc1[C@H](NC(=O)CCn1[n-]c(=O)c2ccccc2c1=O)c1ccc(F)cc1 ZINC000046743763 560853505 /nfs/dbraw/zinc/85/35/05/560853505.db2.gz BNUHMIGMJCVCCZ-LJQANCHMSA-N -1 3 421.432 2.271 50 0 HEAAHM O=C([N-]c1nnc(-c2ccno2)o1)c1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000012234401 568455027 /nfs/dbraw/zinc/45/50/27/568455027.db2.gz BXXVECGYLKNMQJ-UHFFFAOYSA-N -1 3 403.420 2.152 50 0 HEAAHM CC(C)(C[N-]S(=O)(=O)c1ccc(Br)cc1Cl)N1CCOCC1 ZINC000024032160 568510329 /nfs/dbraw/zinc/51/03/29/568510329.db2.gz ATUBZGSFMBHJFV-UHFFFAOYSA-N -1 3 411.749 2.492 50 0 HEAAHM CCN1CCN2c3cccc(Cl)c3C[C@]3(C(=O)[N-]C(=O)N(C(C)(C)C)C3=O)[C@@H]2C1 ZINC000095481023 568633747 /nfs/dbraw/zinc/63/37/47/568633747.db2.gz NEOVVIVDFOKJHO-HRAATJIYSA-N -1 3 418.925 2.270 50 0 HEAAHM CC(C)(C)C(=O)c1sc2c(c1N)c(=O)[n-]c(=O)n2Cc1ccc2c(c1)OCO2 ZINC000002659304 568798734 /nfs/dbraw/zinc/79/87/34/568798734.db2.gz YUKJYUAADDDFAM-UHFFFAOYSA-N -1 3 401.444 2.339 50 0 HEAAHM O=C(NC[C@H]1CCCO1)C(=C([O-])c1ccc(Br)cc1)n1ccccc1=O ZINC000012469281 568838003 /nfs/dbraw/zinc/83/80/03/568838003.db2.gz FXJXOFBLDIFFGX-WBVHZDCISA-N -1 3 419.275 2.330 50 0 HEAAHM Cc1noc(C)c1S(=O)(=O)[N-][C@@H](C)C(=O)NCCSc1ccc(C)c(C)c1 ZINC000030020323 568856414 /nfs/dbraw/zinc/85/64/14/568856414.db2.gz KWZFUWCBIOZPGN-AWEZNQCLSA-N -1 3 411.549 2.484 50 0 HEAAHM COc1ccc(C[C@](C)(O)C[N-]S(=O)(=O)C[C@@]23CC[C@@H](CC2=O)C3(C)C)cc1 ZINC000227662509 568861976 /nfs/dbraw/zinc/86/19/76/568861976.db2.gz JCIAUCGTKHCHBO-NDXORKPFSA-N -1 3 409.548 2.304 50 0 HEAAHM C[N-]S(=O)(=O)c1cc(C(=O)NC[C@@H](c2cccc(F)c2)N(C)C)ccc1Cl ZINC000012772042 568952257 /nfs/dbraw/zinc/95/22/57/568952257.db2.gz URXXOOMUECZFLP-INIZCTEOSA-N -1 3 413.902 2.420 50 0 HEAAHM Cc1ccc(N2C(=O)N[C@@]([N-]S(=O)(=O)c3ccccc3)(C(F)(F)F)C2=O)cc1 ZINC000015935208 569023139 /nfs/dbraw/zinc/02/31/39/569023139.db2.gz UXTDTSDKBSMXMC-INIZCTEOSA-N -1 3 413.377 2.493 50 0 HEAAHM O=C(CC[N-]S(=O)(=O)c1ccccc1F)NCc1nccnc1-c1cccs1 ZINC000575619902 569038767 /nfs/dbraw/zinc/03/87/67/569038767.db2.gz HNQJYIKHOGYMLN-UHFFFAOYSA-N -1 3 420.491 2.329 50 0 HEAAHM Cc1c(Br)c(C(F)F)nn1CC(=O)N1NC=C[C@]1([O-])C(F)(F)F ZINC000006526789 569063139 /nfs/dbraw/zinc/06/31/39/569063139.db2.gz DHUPJYXASHNQIN-JTQLQIEISA-N -1 3 405.121 2.361 50 0 HEAAHM O=C(c1cnc[n-]c1=O)N1CC[C@@]2(C1)CCCN(Cc1ccc(F)c(F)c1)C2=O ZINC000426627698 569073705 /nfs/dbraw/zinc/07/37/05/569073705.db2.gz MCSJKAMXEJBVQP-HXUWFJFHSA-N -1 3 402.401 2.115 50 0 HEAAHM Cc1c([O-])ccc2c(C)c(CC(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)c(=O)oc12 ZINC000006624037 569075426 /nfs/dbraw/zinc/07/54/26/569075426.db2.gz JSDINJGUOLGFLA-CVEARBPZSA-N -1 3 420.465 2.466 50 0 biogenic HEAAHM C[C@@H](OC(=O)[C@H]1COc2ccccc2O1)C(=O)c1ccc([N-]S(C)(=O)=O)cc1 ZINC000007026249 569201637 /nfs/dbraw/zinc/20/16/37/569201637.db2.gz VSOJAUYQHOVJSY-SJKOYZFVSA-N -1 3 405.428 2.013 50 0 HEAAHM CCOC(=O)[C@H](NC(=O)N1CCc2c(=O)[n-]c(-c3ccc(F)cc3)nc2C1)C(C)C ZINC000065260262 569211081 /nfs/dbraw/zinc/21/10/81/569211081.db2.gz GNAOAMASCUITNN-QGZVFWFLSA-N -1 3 416.453 2.231 50 0 HEAAHM O=S(=O)([N-]C1CCC(NS(=O)(=O)c2cccs2)CC1)c1cccs1 ZINC000007376007 569234375 /nfs/dbraw/zinc/23/43/75/569234375.db2.gz QJPNQLZCWUJHIE-UHFFFAOYSA-N -1 3 406.576 2.378 50 0 HEAAHM C[C@@H]1COC[C@@H](C)N1C(=O)c1c[n-]c2ccc(I)cc2c1=O ZINC000089941343 569269313 /nfs/dbraw/zinc/26/93/13/569269313.db2.gz CWOHPHBAXWMFDZ-NXEZZACHSA-N -1 3 412.227 2.382 50 0 HEAAHM O=C(C[N-]S(=O)(=O)Cc1ccccc1Cl)N1CCO[C@@H](c2ccccc2)C1 ZINC000016847602 569265426 /nfs/dbraw/zinc/26/54/26/569265426.db2.gz CBSDPKVQGXKJOB-GOSISDBHSA-N -1 3 408.907 2.360 50 0 HEAAHM C[C@H]1COC[C@H](C)N1C(=O)c1c[n-]c2ccc(I)cc2c1=O ZINC000089941342 569269290 /nfs/dbraw/zinc/26/92/90/569269290.db2.gz CWOHPHBAXWMFDZ-UWVGGRQHSA-N -1 3 412.227 2.382 50 0 HEAAHM CC(C)[C@H](N)C(=O)NC[C@H](CC(=O)N1CCC(C(=O)[O-])CC1)c1ccc(Cl)cc1 ZINC000008743671 571111042 /nfs/dbraw/zinc/11/10/42/571111042.db2.gz GFEXMUFJOQJDMF-LPHOPBHVSA-N -1 3 423.941 2.236 50 0 biogenic HEAAHM CCOC(=O)c1cn[n-]c1S(=O)(=O)N(C)[C@@H](c1ccccc1)c1ccccn1 ZINC000040135517 571188587 /nfs/dbraw/zinc/18/85/87/571188587.db2.gz SRKIUOMJBKRAFD-KRWDZBQOSA-N -1 3 400.460 2.392 50 0 HEAAHM CCOC(=O)c1c[n-]nc1S(=O)(=O)N(C)[C@@H](c1ccccc1)c1ccccn1 ZINC000040135517 571188589 /nfs/dbraw/zinc/18/85/89/571188589.db2.gz SRKIUOMJBKRAFD-KRWDZBQOSA-N -1 3 400.460 2.392 50 0 HEAAHM COc1ccc(S(=O)(=O)[N-]c2cccc(-c3ccc(S(C)(=O)=O)nn3)c2)cc1 ZINC000009572652 571269208 /nfs/dbraw/zinc/26/92/08/571269208.db2.gz ZROGMLLLJIVGPP-UHFFFAOYSA-N -1 3 419.484 2.357 50 0 HEAAHM O=S(=O)([N-]CC1CCN(c2cnccn2)CC1)c1ccc(Br)s1 ZINC000070923179 571282076 /nfs/dbraw/zinc/28/20/76/571282076.db2.gz WVYNGDUWGXZKPV-UHFFFAOYSA-N -1 3 417.354 2.496 50 0 HEAAHM COc1ccc(-c2ccc(=O)n(CC[N-]S(=O)(=O)c3ccccc3F)n2)cc1 ZINC000009844520 571288088 /nfs/dbraw/zinc/28/80/88/571288088.db2.gz BJYUAOWPFMOPST-UHFFFAOYSA-N -1 3 403.435 2.037 50 0 HEAAHM CCCn1c(=O)[n-]c(=O)c2c(C(=O)Nc3ccc4c(c3)OCCO4)cc(C3CC3)nc21 ZINC000032031745 521615175 /nfs/dbraw/zinc/61/51/75/521615175.db2.gz KKUUMCSDZROOEM-UHFFFAOYSA-N -1 3 422.441 2.396 50 0 HEAAHM Cn1ccnc1CC[N-]S(=O)(=O)c1ccc(Br)cc1Br ZINC000040640809 527429733 /nfs/dbraw/zinc/42/97/33/527429733.db2.gz WJLCKDLNEKVCCE-UHFFFAOYSA-N -1 3 423.130 2.466 50 0 HEAAHM CCOc1ccc([C@@H](c2sc3nc(C)nn3c2[O-])N2CCC(C(N)=O)CC2)cc1 ZINC000022627553 557113444 /nfs/dbraw/zinc/11/34/44/557113444.db2.gz XKGOFZBHRARMDN-INIZCTEOSA-N -1 3 415.519 2.490 50 0 HEAAHM O=S(=O)([N-]CC1CCN(S(=O)(=O)c2ccccc2)CC1)c1cccs1 ZINC000001030421 557146902 /nfs/dbraw/zinc/14/69/02/557146902.db2.gz QSWHFEKJOVZPJU-UHFFFAOYSA-N -1 3 400.547 2.127 50 0 HEAAHM O=C1N[C@@]([N-]S(=O)(=O)c2ccccc2)(C(F)(F)F)C(=O)N1c1ccccc1F ZINC000002863677 557411315 /nfs/dbraw/zinc/41/13/15/557411315.db2.gz OKHIXUNXVNMSKF-HNNXBMFYSA-N -1 3 417.340 2.119 50 0 HEAAHM COc1cc(OC)cc([C@H]2[C@H](S(=O)(=O)[N-]CCc3ccccc3)CON2C)c1 ZINC000034738728 557448951 /nfs/dbraw/zinc/44/89/51/557448951.db2.gz FQEPLQGIFJREEX-UXHICEINSA-N -1 3 406.504 2.153 50 0 HEAAHM CC(C)CNC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]C(C)(C)C)c1 ZINC000021992854 558457371 /nfs/dbraw/zinc/45/73/71/558457371.db2.gz GGUYWWWMOPGIMA-UHFFFAOYSA-N -1 3 404.916 2.346 50 0 HEAAHM O=C(CC[N-]S(=O)(=O)c1ccc(F)c(F)c1)Nc1ccc(N2CCCC2)nc1 ZINC000022326871 558478632 /nfs/dbraw/zinc/47/86/32/558478632.db2.gz ZUJJBXXJVSWCSW-UHFFFAOYSA-N -1 3 410.446 2.267 50 0 HEAAHM COc1ccc(Cl)cc1NC(=O)CCc1c(C)nc(N2CCOCC2)[n-]c1=O ZINC000012971654 558489083 /nfs/dbraw/zinc/48/90/83/558489083.db2.gz FSGNZHZTIZJYNQ-UHFFFAOYSA-N -1 3 406.870 2.148 50 0 HEAAHM COc1ccc(C(=O)N[C@H](C(=O)OCc2nc3ccsc3c(=O)[n-]2)C(C)C)cc1 ZINC000013011577 558503254 /nfs/dbraw/zinc/50/32/54/558503254.db2.gz LGSNLDGFYFYPGR-INIZCTEOSA-N -1 3 415.471 2.491 50 0 HEAAHM COc1ccc(S(=O)(=O)[N-]c2ccc(NC(=O)[C@@H](C)n3cncn3)cc2)cc1 ZINC000024576432 558601612 /nfs/dbraw/zinc/60/16/12/558601612.db2.gz WITYBNYFPHMEIQ-CYBMUJFWSA-N -1 3 401.448 2.287 50 0 HEAAHM COc1ccc(CCNC(=O)CCC[N-]S(=O)(=O)c2cccs2)cc1OC ZINC000014092917 558619075 /nfs/dbraw/zinc/61/90/75/558619075.db2.gz ITSHKROXXNZMFT-UHFFFAOYSA-N -1 3 412.533 2.183 50 0 HEAAHM Cc1cc(C)c(NC(=O)CNC(=O)c2sccc2S(=O)(=O)[N-]C2CC2)c(C)c1 ZINC000025041851 558627733 /nfs/dbraw/zinc/62/77/33/558627733.db2.gz VPWWKFWSZQBSDD-UHFFFAOYSA-N -1 3 421.544 2.483 50 0 HEAAHM O=C(CCn1[n-]c(=O)c2ccccc2c1=O)NCCc1ccc(OC(F)F)cc1 ZINC000014201183 558636788 /nfs/dbraw/zinc/63/67/88/558636788.db2.gz NMIDGTCUEGHZGW-UHFFFAOYSA-N -1 3 403.385 2.040 50 0 HEAAHM C[C@@H]1Cc2ccccc2N1C(=O)CN1CCC([N-]S(=O)(=O)c2cccs2)CC1 ZINC000014249648 558649517 /nfs/dbraw/zinc/64/95/17/558649517.db2.gz WPIDGCWAMXWKAS-OAHLLOKOSA-N -1 3 419.572 2.469 50 0 HEAAHM C[C@@H](C(=O)N1CC(=O)Nc2ccccc21)N1CCC(C(=O)Nc2ccccc2[O-])CC1 ZINC000015044708 558704341 /nfs/dbraw/zinc/70/43/41/558704341.db2.gz OTEGYNGFDHWSED-HNNXBMFYSA-N -1 3 422.485 2.417 50 0 HEAAHM NC(=O)C1(CNC(=O)c2cccc(S(=O)(=O)[N-]c3ccccc3F)c2)CCCC1 ZINC000072286114 558716861 /nfs/dbraw/zinc/71/68/61/558716861.db2.gz NAOXZZNFOYYMOY-UHFFFAOYSA-N -1 3 419.478 2.402 50 0 HEAAHM CC(C)(C)c1nn2c(nnc2SCC(=O)Nc2ccc3c(c2)OCCO3)[n-]c1=O ZINC000015882095 558760862 /nfs/dbraw/zinc/76/08/62/558760862.db2.gz DYWVDLGBYBSGCG-UHFFFAOYSA-N -1 3 416.463 2.024 50 0 HEAAHM Cn1c2ccc([N-]S(=O)(=O)c3ccc(F)cc3)cc2nc1CCN1CCOCC1 ZINC000035855469 558795418 /nfs/dbraw/zinc/79/54/18/558795418.db2.gz OGUKASVTMTUXDU-UHFFFAOYSA-N -1 3 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Cc1ccc(C)c(OCC(=O)N2CCC[C@@H](c3[nH]ncc3[N-]S(C)(=O)=O)C2)c1 ZINC000095998656 568679921 /nfs/dbraw/zinc/67/99/21/568679921.db2.gz QJFRRRCNESIYFR-OAHLLOKOSA-N -1 3 406.508 2.183 50 0 HEAAHM O=C(COC(=O)c1ccc(Cl)cc1[O-])N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1 ZINC000021466448 568702470 /nfs/dbraw/zinc/70/24/70/568702470.db2.gz LCKQVEXHBVPFFF-OAHLLOKOSA-N -1 3 423.874 2.423 50 0 HEAAHM O=C1C[C@@H](c2cccc(Br)c2)c2c(=O)[n-]c(N3CCOCC3)nc2N1 ZINC000670416190 568768217 /nfs/dbraw/zinc/76/82/17/568768217.db2.gz XGIZBKDQMDFYDT-LBPRGKRZSA-N -1 3 405.252 2.255 50 0 HEAAHM CC[C@@](C)(C(=O)NC1CCCC1)N(C(=O)C[C@H]1NC(=O)[N-]C1=O)c1ccc(C)cc1 ZINC000002494345 568776261 /nfs/dbraw/zinc/77/62/61/568776261.db2.gz IIGCUMQYEWJQSS-VGSWGCGISA-N -1 3 414.506 2.154 50 0 HEAAHM COc1ccccc1N1CCN(C(=O)CSc2nc3cc(C)[nH]c3c(=O)[n-]2)CC1 ZINC000057520824 568850031 /nfs/dbraw/zinc/85/00/31/568850031.db2.gz GQJACOHSOHDBHT-UHFFFAOYSA-N -1 3 413.503 2.009 50 0 HEAAHM CCOC(=O)[C@@H]1[C@H](c2ccc(C(F)(F)F)cc2)NC(=O)[N-][C@]1(O)C(F)(F)F 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/nfs/dbraw/zinc/04/19/15/569041915.db2.gz FGHHUWLYQGEERT-AWEZNQCLSA-N -1 3 410.517 2.051 50 0 HEAAHM CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc(O)cc2)c2c(=O)[n-]c(=O)[nH]c2N1 ZINC000006395255 569046637 /nfs/dbraw/zinc/04/66/37/569046637.db2.gz AUMMIYCJFNKJMU-KRWDZBQOSA-N -1 3 405.410 2.344 50 0 HEAAHM COc1ccc([C@@H]2N[C@H](C(=O)[O-])[C@H]3C(=O)N(c4c(C)cccc4C)C(=O)[C@@H]23)c(OC)c1 ZINC000248255526 569057704 /nfs/dbraw/zinc/05/77/04/569057704.db2.gz SEQUFJUXAJSPAV-XWSJACJDSA-N -1 3 424.453 2.224 50 0 HEAAHM COc1ccc(S(=O)(=O)NCc2nnc(C(=O)[N-]c3ccccc3F)s2)cc1 ZINC000064991749 569149157 /nfs/dbraw/zinc/14/91/57/569149157.db2.gz ZACCWVJNYSPZHK-UHFFFAOYSA-N -1 3 422.463 2.417 50 0 HEAAHM C[C@@H](OC(=O)[C@@H]1COc2ccccc2O1)C(=O)c1ccc([N-]S(C)(=O)=O)cc1 ZINC000007026247 569201699 /nfs/dbraw/zinc/20/16/99/569201699.db2.gz VSOJAUYQHOVJSY-PXAZEXFGSA-N -1 3 405.428 2.013 50 0 HEAAHM O=C([O-])[C@@H](CC(=O)NCc1ccccc1Cl)CN1CCN(c2ccccn2)CC1 ZINC000071284152 569251950 /nfs/dbraw/zinc/25/19/50/569251950.db2.gz RSCYMDPXCCXQSJ-KRWDZBQOSA-N -1 3 416.909 2.264 50 0 HEAAHM COc1ccc2[nH]c3c(c2c1)CCN[C@H]3c1c([O-])[nH]c(=O)n(-c2ccccc2C)c1=O ZINC000016956692 569268485 /nfs/dbraw/zinc/26/84/85/569268485.db2.gz APARDVFKBJSVAF-FQEVSTJZSA-N -1 3 418.453 2.265 50 0 biogenic HEAAHM COc1ccc2[nH]c3c(c2c1)CCN[C@H]3c1c(=O)[nH]c(=O)n(-c2ccccc2C)c1[O-] ZINC000016956692 569268486 /nfs/dbraw/zinc/26/84/86/569268486.db2.gz APARDVFKBJSVAF-FQEVSTJZSA-N -1 3 418.453 2.265 50 0 biogenic HEAAHM O=C([N-]C1=NCCS1)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 ZINC000007781424 569309956 /nfs/dbraw/zinc/30/99/56/569309956.db2.gz DAOVVWUOZLPDKS-UHFFFAOYSA-N -1 3 407.561 2.185 50 0 HEAAHM CCCCc1nc2ccc([N-]S(=O)(=O)c3cccc(S(N)(=O)=O)c3)cc2[nH]1 ZINC000079047636 569425371 /nfs/dbraw/zinc/42/53/71/569425371.db2.gz CLPWQIKQBJMCGU-UHFFFAOYSA-N -1 3 408.505 2.354 50 0 HEAAHM O=C(Cn1[n-]c(=O)c2ccccc2c1=O)OCC(=O)c1ccc(Br)cc1 ZINC000009032778 571212744 /nfs/dbraw/zinc/21/27/44/571212744.db2.gz JKCCPTZJWTXEPQ-UHFFFAOYSA-N -1 3 417.215 2.291 50 0 HEAAHM COc1ccc(CNC(=O)[C@@H]([N-]S(=O)(=O)c2cccs2)C(C)C)c(OC)c1 ZINC000009528457 571266310 /nfs/dbraw/zinc/26/63/10/571266310.db2.gz FUVKHKNKKWREBS-KRWDZBQOSA-N -1 3 412.533 2.385 50 0 HEAAHM CCOc1ccc(-c2ccc(=O)n(CC[N-]S(=O)(=O)c3ccccc3F)n2)cc1 ZINC000009844764 571288082 /nfs/dbraw/zinc/28/80/82/571288082.db2.gz BSBCHXTVNNOERI-UHFFFAOYSA-N -1 3 417.462 2.427 50 0 HEAAHM O=C([O-])[C@@H](CC(=O)Nc1ccc(F)cc1)CN1CCN(Cc2cccnc2)CC1 ZINC000071280342 571290630 /nfs/dbraw/zinc/29/06/30/571290630.db2.gz DCIQWPATEKFZHD-KRWDZBQOSA-N -1 3 400.454 2.068 50 0 HEAAHM O=C([O-])[C@H](CC(=O)Nc1ccc(F)cc1)CN1CCN(Cc2cccnc2)CC1 ZINC000071280341 571290674 /nfs/dbraw/zinc/29/06/74/571290674.db2.gz DCIQWPATEKFZHD-QGZVFWFLSA-N -1 3 400.454 2.068 50 0 HEAAHM C[C@@]1(NC(=O)CSc2nnc([N-]c3ccccc3F)s2)CCS(=O)(=O)C1 ZINC000010077311 571294884 /nfs/dbraw/zinc/29/48/84/571294884.db2.gz IDXFUCRIMRLKME-OAHLLOKOSA-N -1 3 416.525 2.206 50 0 HEAAHM O=S(=O)([N-]C[C@@]1(O)CCOc2ccccc21)c1ccc(Br)s1 ZINC000077099999 571310951 /nfs/dbraw/zinc/31/09/51/571310951.db2.gz MWDONLSMHPIZJI-AWEZNQCLSA-N -1 3 404.307 2.459 50 0 HEAAHM CC(C)[C@@H]([N-]S(=O)(=O)c1cccs1)C(=O)N1CCN(c2ccccc2)CC1 ZINC000004787514 132288417 /nfs/dbraw/zinc/28/84/17/132288417.db2.gz GWYAVGPKEATFAA-GOSISDBHSA-N -1 3 407.561 2.400 50 0 HEAAHM Cc1cc(F)ccc1S(=O)(=O)N1CCC([N-]S(=O)(=O)c2cccs2)CC1 ZINC000024754112 524999235 /nfs/dbraw/zinc/99/92/35/524999235.db2.gz YRAOKMRSHCUEBI-UHFFFAOYSA-N -1 3 418.537 2.327 50 0 HEAAHM CC(C)CCN1C(=O)c2ccc(C(=O)[N-]N3C(=O)c4ccccc4C3=O)cc2C1=O ZINC000004649192 557575406 /nfs/dbraw/zinc/57/54/06/557575406.db2.gz QROUZGGJLNCWFH-UHFFFAOYSA-N -1 3 405.410 2.270 50 0 HEAAHM CCCCCCC(=O)CCCCCC/C=C/C[C@@H](O)[C@H](O)[C@@](N)(CO)C(=O)[O-] ZINC000005782527 557674171 /nfs/dbraw/zinc/67/41/71/557674171.db2.gz ZZIKIHCNFWXKDY-GNTQXERDSA-N -1 3 401.544 2.309 50 0 biogenic,in-vivo HEAAHM CC1CCC(N(C)C(=O)COC(=O)c2sccc2S(=O)(=O)[N-]C2CC2)CC1 ZINC000010566715 557681338 /nfs/dbraw/zinc/68/13/38/557681338.db2.gz XDPJSUPPABXNFE-UHFFFAOYSA-N -1 3 414.549 2.383 50 0 HEAAHM COc1ccc(I)cc1S(=O)(=O)[N-]Cc1ccccn1 ZINC000006497231 557705365 /nfs/dbraw/zinc/70/53/65/557705365.db2.gz OZKBJVBTEQTNII-UHFFFAOYSA-N -1 3 404.229 2.173 50 0 HEAAHM O=S(=O)([N-]Cc1nnnn1-c1cccc(F)c1)c1ccccc1C(F)(F)F ZINC000010594590 557771541 /nfs/dbraw/zinc/77/15/41/557771541.db2.gz SJZFZMDWDOJXFB-UHFFFAOYSA-N -1 3 401.345 2.299 50 0 HEAAHM Cc1ccc(S(=O)(=O)N2CCC([N-]S(=O)(=O)c3cccs3)CC2)cc1C ZINC000010680146 558349009 /nfs/dbraw/zinc/34/90/09/558349009.db2.gz ARNHVDLPNNUNIZ-UHFFFAOYSA-N -1 3 414.574 2.497 50 0 HEAAHM O=S(=O)([N-]C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1cccs1 ZINC000010680045 558349033 /nfs/dbraw/zinc/34/90/33/558349033.db2.gz YDILFQDDWCJIQD-UHFFFAOYSA-N -1 3 404.510 2.019 50 0 HEAAHM O=C(NCC[N-]S(=O)(=O)c1cccc2nonc21)c1ccc(Cl)c(Cl)c1 ZINC000012409150 558399877 /nfs/dbraw/zinc/39/98/77/558399877.db2.gz MRVKZICJMRHUQQ-UHFFFAOYSA-N -1 3 415.258 2.238 50 0 HEAAHM CN(Cc1nc(=O)c2c(-c3ccc(F)cc3)csc2[n-]1)[C@@H]1CCS(=O)(=O)C1 ZINC000020680134 558400300 /nfs/dbraw/zinc/40/03/00/558400300.db2.gz SUZSIGPYPBQFKK-CYBMUJFWSA-N -1 3 407.492 2.410 50 0 HEAAHM Cn1cccc1C(=O)NCC[N-]S(=O)(=O)c1ccc(Cl)cc1C(F)(F)F ZINC000024842256 558617074 /nfs/dbraw/zinc/61/70/74/558617074.db2.gz SIRCLGFYAJHMDR-UHFFFAOYSA-N -1 3 409.817 2.406 50 0 HEAAHM O=C(Cn1cc(Br)c(=O)[n-]c1=O)NCC1(c2ccccc2)CCCCC1 ZINC000025251211 558635897 /nfs/dbraw/zinc/63/58/97/558635897.db2.gz HEZNBUHOIKIFSC-UHFFFAOYSA-N -1 3 420.307 2.317 50 0 HEAAHM Cc1nc2ccccc2n1CCNC(=O)c1sccc1S(=O)(=O)[N-]C1CC1 ZINC000028955330 558707960 /nfs/dbraw/zinc/70/79/60/558707960.db2.gz PYDQFNKZQTYOAU-UHFFFAOYSA-N -1 3 404.517 2.277 50 0 HEAAHM COc1ccccc1N1CCN(C[C@H](CC(=O)NCc2ccccc2)C(=O)[O-])CC1 ZINC000071284459 558765910 /nfs/dbraw/zinc/76/59/10/558765910.db2.gz VWIZLZTYBOKAMA-IBGZPJMESA-N -1 3 411.502 2.225 50 0 HEAAHM COc1ccc([C@@H]2N[C@H](C(=O)[O-])[C@@H]3C(=O)N(c4c(C)cccc4C)C(=O)[C@H]23)c(OC)c1 ZINC000072333389 558891861 /nfs/dbraw/zinc/89/18/61/558891861.db2.gz SEQUFJUXAJSPAV-RDGPPVDQSA-N -1 3 424.453 2.224 50 0 HEAAHM O=C(Nc1cccc(N2CCOC2=O)c1)N1CCN(C(=O)c2cccc([O-])c2)CC1 ZINC000058263829 558915305 /nfs/dbraw/zinc/91/53/05/558915305.db2.gz VXOWWYFGUODLST-UHFFFAOYSA-N -1 3 410.430 2.339 50 0 HEAAHM CCN1CCN([C@H](c2sc3ncnn3c2[O-])c2ccc(OC)c(OC)c2)CC1 ZINC000022031188 558985481 /nfs/dbraw/zinc/98/54/81/558985481.db2.gz JRHOBMYVAWODFG-INIZCTEOSA-N -1 3 403.508 2.241 50 0 HEAAHM CCCC[C@H](N)C(=O)N1CCc2ccc(S(=O)(=O)[N-]c3cccnc3)cc2C1 ZINC000077554682 559009015 /nfs/dbraw/zinc/00/90/15/559009015.db2.gz KVIQWXBKSCTWLY-IBGZPJMESA-N -1 3 402.520 2.285 50 0 HEAAHM CN1CCN([C@H]2CCN(c3ccc(C(F)(F)F)cn3)C[C@H]2CCC(=O)[O-])CC1 ZINC000095356971 559079942 /nfs/dbraw/zinc/07/99/42/559079942.db2.gz MYVXMJZYPQGBAL-ZBFHGGJFSA-N -1 3 400.445 2.408 50 0 HEAAHM C[C@H]1CS(=O)(=O)N(c2ccc(S(=O)(=O)[N-]c3ccccc3Cl)cc2)C1=O ZINC000011904988 559266433 /nfs/dbraw/zinc/26/64/33/559266433.db2.gz FSNSKBVHDRGSMU-NSHDSACASA-N -1 3 414.892 2.453 50 0 HEAAHM O=C(COC(=O)C[N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1)Nc1ccccc1 ZINC000003367725 560593159 /nfs/dbraw/zinc/59/31/59/560593159.db2.gz WLFNRBDSQWSZJC-UHFFFAOYSA-N -1 3 417.270 2.454 50 0 HEAAHM O=c1c(CN2CCSCC2)coc([O-])c1CN1CCO[C@@H](c2ccccc2)C1 ZINC000101374027 560793525 /nfs/dbraw/zinc/79/35/25/560793525.db2.gz NCJXNRDIQRHUIC-LJQANCHMSA-N -1 3 402.516 2.468 50 0 HEAAHM O=c1occ(CN2CCSCC2)c([O-])c1CN1CCO[C@@H](c2ccccc2)C1 ZINC000101374027 560793526 /nfs/dbraw/zinc/79/35/26/560793526.db2.gz NCJXNRDIQRHUIC-LJQANCHMSA-N -1 3 402.516 2.468 50 0 HEAAHM COc1cc(OC)cc([C@H]2[C@@H](S(=O)(=O)[N-]CCc3ccccc3)CON2C)c1 ZINC000105049737 560860650 /nfs/dbraw/zinc/86/06/50/560860650.db2.gz FQEPLQGIFJREEX-PMACEKPBSA-N -1 3 406.504 2.153 50 0 HEAAHM O=c1[nH]c([O-])c([C@H]2NCCc3c4ccccc4[nH]c32)c(=O)n1CCc1ccccc1 ZINC000020611545 568637207 /nfs/dbraw/zinc/63/72/07/568637207.db2.gz IGHWPCUWJLETAV-HXUWFJFHSA-N -1 3 402.454 2.201 50 0 biogenic HEAAHM O=c1[nH]c(=O)n(CCc2ccccc2)c([O-])c1[C@H]1NCCc2c3ccccc3[nH]c21 ZINC000020611545 568637208 /nfs/dbraw/zinc/63/72/08/568637208.db2.gz IGHWPCUWJLETAV-HXUWFJFHSA-N -1 3 402.454 2.201 50 0 biogenic HEAAHM CC(=O)[N-]C1=NN(C(C)=O)[C@H](c2ccc(OS(=O)(=O)c3ccccc3)cc2)S1 ZINC000020895452 568648833 /nfs/dbraw/zinc/64/88/33/568648833.db2.gz VAHDMFLHHIANGN-KRWDZBQOSA-N -1 3 419.484 2.455 50 0 HEAAHM Cc1cccc(C)c1OCC(=O)N1CCC[C@H](c2n[nH]cc2[N-]S(C)(=O)=O)C1 ZINC000095998659 568680119 /nfs/dbraw/zinc/68/01/19/568680119.db2.gz FHWOEDBPOKERHS-HNNXBMFYSA-N -1 3 406.508 2.183 50 0 HEAAHM Cc1cccc(C)c1OCC(=O)N1CCC[C@H](c2[nH]ncc2[N-]S(C)(=O)=O)C1 ZINC000095998659 568680122 /nfs/dbraw/zinc/68/01/22/568680122.db2.gz FHWOEDBPOKERHS-HNNXBMFYSA-N -1 3 406.508 2.183 50 0 HEAAHM COCc1cc(=O)c([O-])c([C@H](CC(=O)OC)c2cc(OC)c(OC)cc2OC)o1 ZINC000096115135 568694635 /nfs/dbraw/zinc/69/46/35/568694635.db2.gz YNXUXOFJRJSYBD-CYBMUJFWSA-N -1 3 408.403 2.213 50 0 biogenic HEAAHM O=C(COC(=O)c1ccc(Cl)cc1[O-])N(c1ccccc1)[C@H]1CCS(=O)(=O)C1 ZINC000021466451 568702336 /nfs/dbraw/zinc/70/23/36/568702336.db2.gz LCKQVEXHBVPFFF-HNNXBMFYSA-N -1 3 423.874 2.423 50 0 HEAAHM COCC(=O)Nc1ccc(NC(=O)c2ccc(F)c(S(=O)(=O)[N-]C3CC3)c2)cc1 ZINC000025004100 568712920 /nfs/dbraw/zinc/71/29/20/568712920.db2.gz FJLJHUCUWLETII-UHFFFAOYSA-N -1 3 421.450 2.104 50 0 HEAAHM COc1cccc2cc(C(=O)N[C@@H](Cn3c([O-])coc3=O)c3ccccc3)c(=O)oc21 ZINC000225637381 568777985 /nfs/dbraw/zinc/77/79/85/568777985.db2.gz XKPCPQOVHHUGFS-INIZCTEOSA-N -1 3 422.393 2.252 50 0 HEAAHM O=C(CC[N-]S(=O)(=O)c1ccccc1F)NCc1ccc(Cn2cccn2)cc1 ZINC000012626006 568878748 /nfs/dbraw/zinc/87/87/48/568878748.db2.gz RODLSUDWUDFBQH-UHFFFAOYSA-N -1 3 416.478 2.055 50 0 HEAAHM CCc1ccc(NC(=O)[C@H](C)OC(=O)c2cccc([C@@]3(C)NC(=O)[N-]C3=O)c2)cc1 ZINC000083823726 568917609 /nfs/dbraw/zinc/91/76/09/568917609.db2.gz RUQWESXOCNHXBD-WHEQGISXSA-N -1 3 409.442 2.488 50 0 HEAAHM O=C(CSc1nnc2[n-]c(=O)c(Cc3ccccc3)nn21)Nc1cccc(F)c1 ZINC000004251413 568955150 /nfs/dbraw/zinc/95/51/50/568955150.db2.gz XJEPIBLANKJHKI-UHFFFAOYSA-N -1 3 410.434 2.273 50 0 HEAAHM CCOC(=O)c1c(C)nc(=O)[n-]c1SCC(=O)Nc1cc(OC)ccc1OC ZINC000004317589 568962682 /nfs/dbraw/zinc/96/26/82/568962682.db2.gz FQZBEBYYCOHFPB-UHFFFAOYSA-N -1 3 407.448 2.003 50 0 HEAAHM CC(C)[C@@H](NC(=O)CCn1[n-]c(=O)c2ccccc2c1=O)c1ccc2c(c1)OCCO2 ZINC000008124920 568974651 /nfs/dbraw/zinc/97/46/51/568974651.db2.gz YHZYXCLHWRPKJI-OAQYLSRUSA-N -1 3 423.469 2.365 50 0 HEAAHM CN(Cc1nc2ccccc2n1C(F)F)C(=O)Cn1[n-]c(=O)c2ccccc2c1=O ZINC000012823442 569007104 /nfs/dbraw/zinc/00/71/04/569007104.db2.gz HXOCYURGSZDNBL-UHFFFAOYSA-N -1 3 413.384 2.093 50 0 HEAAHM COc1ccc([N-]S(=O)(=O)c2ccc(/C=C/C(=O)N3CCOCC3)cc2)cc1 ZINC000007787298 569031797 /nfs/dbraw/zinc/03/17/97/569031797.db2.gz COPGRZJYVJMXSD-NYYWCZLTSA-N -1 3 402.472 2.368 50 0 HEAAHM O=S(=O)([N-]C[C@H](O)c1ccc2c(c1)CCO2)c1ccc(Br)s1 ZINC000090610646 569042814 /nfs/dbraw/zinc/04/28/14/569042814.db2.gz SEGUIEMUTGYVDC-NSHDSACASA-N -1 3 404.307 2.457 50 0 HEAAHM O=S(=O)([N-]C[C@@H](O)c1ccc2c(c1)CCO2)c1ccc(Br)s1 ZINC000090610645 569042854 /nfs/dbraw/zinc/04/28/54/569042854.db2.gz SEGUIEMUTGYVDC-LLVKDONJSA-N -1 3 404.307 2.457 50 0 HEAAHM O=C([N-]n1cnc2ccc(Cl)cc2c1=O)c1ccc(S(=O)(=O)C(F)F)cc1 ZINC000013001986 569049217 /nfs/dbraw/zinc/04/92/17/569049217.db2.gz XPOLCNZHXSFGRY-UHFFFAOYSA-N -1 3 413.789 2.430 50 0 HEAAHM O=C(c1noc2ccc(S(=O)(=O)[N-]c3ccccc3F)cc21)N1CCOCC1 ZINC000065115407 569179423 /nfs/dbraw/zinc/17/94/23/569179423.db2.gz BJCLADKRXKYJQH-UHFFFAOYSA-N -1 3 405.407 2.240 50 0 HEAAHM O=C(c1c[n-]c2ccc(Br)cc2c1=O)N1CCN(C(=O)C2CC2)CC1 ZINC000170594470 569241155 /nfs/dbraw/zinc/24/11/55/569241155.db2.gz JRJDHOKZBCHKPC-UHFFFAOYSA-N -1 3 404.264 2.397 50 0 HEAAHM O=S(=O)([N-]Cc1ccc(S(=O)(=O)N2CCCC2)s1)c1cc(F)cc(F)c1 ZINC000014100973 569258660 /nfs/dbraw/zinc/25/86/60/569258660.db2.gz WKHBULLDNYXHKW-UHFFFAOYSA-N -1 3 422.500 2.289 50 0 HEAAHM COC(=O)[C@@]([O-])(c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1)C(F)(F)F ZINC000002071329 569277603 /nfs/dbraw/zinc/27/76/03/569277603.db2.gz QEXASPKBAFBENR-INIZCTEOSA-N -1 3 403.378 2.435 50 0 HEAAHM CCN1CCN(c2ncc(-c3cc(=O)[n-]c(NCCc4ccccc4)n3)c(C)n2)CC1 ZINC000039383781 571131728 /nfs/dbraw/zinc/13/17/28/571131728.db2.gz TZQGLGOVULWBIG-UHFFFAOYSA-N -1 3 419.533 2.332 50 0 HEAAHM O=C1C[C@H](C[N-]S(=O)(=O)c2ccc(F)cc2F)CN1c1ccc2c(c1)OCO2 ZINC000009037496 571214018 /nfs/dbraw/zinc/21/40/18/571214018.db2.gz SFMSFNHMZKWVNA-LLVKDONJSA-N -1 3 410.398 2.025 50 0 HEAAHM CC(C)[C@H](N)C(=O)NC[C@H](CC(=O)N[C@H](C(=O)[O-])C(C)C)c1ccc(Cl)cc1 ZINC000009136056 571229848 /nfs/dbraw/zinc/22/98/48/571229848.db2.gz KYRRGMCSYMTIAN-WBAXXEDZSA-N -1 3 411.930 2.139 50 0 biogenic HEAAHM COC(=O)c1sccc1S(=O)(=O)[N-]CCc1nc(C)cc(C(F)(F)F)n1 ZINC000077101121 571311507 /nfs/dbraw/zinc/31/15/07/571311507.db2.gz MUWFWLWDIOSKTE-UHFFFAOYSA-N -1 3 409.411 2.173 50 0 HEAAHM COC(=O)C[C@H](NC(=O)CCn1[n-]c(=O)c2ccccc2c1=O)c1ccc(C)cc1 ZINC000031953932 523332140 /nfs/dbraw/zinc/33/21/40/523332140.db2.gz ZGWCWOBGGNUHDX-SFHVURJKSA-N -1 3 409.442 2.221 50 0 HEAAHM O=C(CSc1nc2c(cnn2-c2cccc(Cl)c2)c(=O)[n-]1)NC[C@@H]1CCCO1 ZINC000009670574 527056867 /nfs/dbraw/zinc/05/68/67/527056867.db2.gz KCBCXCDOKNFQAS-ZDUSSCGKSA-N -1 3 419.894 2.150 50 0 HEAAHM O=c1[n-]c(CN2CCN(S(=O)(=O)C=Cc3ccccc3)CC2)nc2ccsc21 ZINC000023806011 527496525 /nfs/dbraw/zinc/49/65/25/527496525.db2.gz VGLWAVWJLDVFQG-NTUHNPAUSA-N -1 3 416.528 2.103 50 0 HEAAHM Cn1nc(-c2ccc(S(=O)(=O)[N-][C@@H]3CCCCNC3=O)s2)cc1C(F)(F)F ZINC000001034482 557149360 /nfs/dbraw/zinc/14/93/60/557149360.db2.gz CUALPLQHBLZRFP-SECBINFHSA-N -1 3 422.454 2.114 50 0 HEAAHM CCOc1cc(/C=C2/C(=O)N(C)C(=S)N2C)cc(I)c1[O-] ZINC000001113917 557185703 /nfs/dbraw/zinc/18/57/03/557185703.db2.gz RATAFHSZYNHONO-POHAHGRESA-N -1 3 418.256 2.425 50 0 HEAAHM COc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2F)cc1C(=O)N1CCOCC1 ZINC000004999264 557623436 /nfs/dbraw/zinc/62/34/36/557623436.db2.gz HSLZCBCWKODHEU-UHFFFAOYSA-N -1 3 412.414 2.247 50 0 HEAAHM CC[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)[N-]c2nnc(COC)o2)cc1 ZINC000002720213 557747001 /nfs/dbraw/zinc/74/70/01/557747001.db2.gz USYGPYFTCUUFFE-CQSZACIVSA-N -1 3 408.480 2.422 50 0 HEAAHM CS(=O)(=O)[N-]c1ccccc1C1=NN(S(C)(=O)=O)[C@@H](c2ccccc2F)C1 ZINC000009262794 557833583 /nfs/dbraw/zinc/83/35/83/557833583.db2.gz AZIUKMGVSFHYDN-QGZVFWFLSA-N -1 3 411.480 2.308 50 0 HEAAHM CCc1nc2sc([C@H](c3ccc(OC)cc3)N3CCC(C(N)=O)CC3)c([O-])n2n1 ZINC000022853807 557840420 /nfs/dbraw/zinc/84/04/20/557840420.db2.gz PKHQFFAUQURQPZ-INIZCTEOSA-N -1 3 415.519 2.354 50 0 HEAAHM O=C(CCn1cnc2ccccc21)N1CCC([N-]S(=O)(=O)c2cccs2)CC1 ZINC000026113924 558655747 /nfs/dbraw/zinc/65/57/47/558655747.db2.gz VLJHONZJPWGTGY-UHFFFAOYSA-N -1 3 418.544 2.457 50 0 HEAAHM CCOc1cc2c(cc1NC(=O)CCn1[n-]c(=O)c3ccccc3c1=O)O[C@H](C)C2 ZINC000016303067 558784829 /nfs/dbraw/zinc/78/48/29/558784829.db2.gz UEAWZTHNEFNPIH-CYBMUJFWSA-N -1 3 409.442 2.441 50 0 HEAAHM CCCNC(=O)c1ccc(N2CCNCC2)c([N-]S(=O)(=O)c2ccc(C)cc2)c1 ZINC000033034194 558858356 /nfs/dbraw/zinc/85/83/56/558858356.db2.gz IMNZXSOFRLUDIB-UHFFFAOYSA-N -1 3 416.547 2.345 50 0 HEAAHM Cc1ccc(Nc2ccc(NCC[N-]S(=O)(=O)c3ccccc3F)nn2)nc1 ZINC000072139999 558928949 /nfs/dbraw/zinc/92/89/49/558928949.db2.gz BEZJMIXAQXBFFV-UHFFFAOYSA-N -1 3 402.455 2.453 50 0 HEAAHM O=C([O-])[C@@H](CC(=O)Nc1ccccc1O)CN1CCN(c2ccc(F)cc2)CC1 ZINC000072403932 558967482 /nfs/dbraw/zinc/96/74/82/558967482.db2.gz YVIVLYODTRGRCC-HNNXBMFYSA-N -1 3 401.438 2.383 50 0 HEAAHM COc1ccc(F)cc1S(=O)(=O)[N-]C[C@H](c1ccc(C)cc1)N1CCOCC1 ZINC000023108002 559010678 /nfs/dbraw/zinc/01/06/78/559010678.db2.gz YQSZTNKERJZMGV-GOSISDBHSA-N -1 3 408.495 2.495 50 0 HEAAHM COC[C@@]12CC[C@@H](N3CCOCC3)C[C@H]1CCN(c1nc(C)ccc1C(=O)[O-])C2 ZINC000095358472 559079897 /nfs/dbraw/zinc/07/98/97/559079897.db2.gz XNIMRJKEXLECQM-HMFYCAOWSA-N -1 3 403.523 2.432 50 0 HEAAHM Cc1cc(C2CCC2)nc(N2CC[C@H](N3CCN(C)CC3)[C@H](CCC(=O)[O-])C2)n1 ZINC000095382666 559080493 /nfs/dbraw/zinc/08/04/93/559080493.db2.gz BBPZQZMXORPWJG-QUCCMNQESA-N -1 3 401.555 2.360 50 0 HEAAHM Cc1ccc(S(=O)(=O)N2CCN(Cc3nc4ccsc4c(=O)[n-]3)CC2)c(C)c1 ZINC000014069414 559148697 /nfs/dbraw/zinc/14/86/97/559148697.db2.gz DMDZKDCSBQEWQP-UHFFFAOYSA-N -1 3 418.544 2.108 50 0 HEAAHM O=S(=O)([N-]CCOc1ccc2nnc(-c3ccccc3)n2n1)c1cccs1 ZINC000011694538 559188241 /nfs/dbraw/zinc/18/82/41/559188241.db2.gz UOYGXUASYFSPPH-UHFFFAOYSA-N -1 3 401.473 2.210 50 0 HEAAHM Cc1cc(N2C(=O)CCS2(=O)=O)cc(C)c1S(=O)(=O)[N-]c1cccc(F)c1 ZINC000011998388 559270450 /nfs/dbraw/zinc/27/04/50/559270450.db2.gz QFDUDDCKQDJEHI-UHFFFAOYSA-N -1 3 412.464 2.310 50 0 HEAAHM Cc1c([O-])ccc2c(COC(=O)CCN3C(=O)[C@@H]4CC=CC[C@H]4C3=O)cc(=O)oc12 ZINC000005328321 560565583 /nfs/dbraw/zinc/56/55/83/560565583.db2.gz OSCCBKSNYZMFHW-HZPDHXFCSA-N -1 3 411.410 2.192 50 0 HEAAHM CC[C@@H](C)c1ccc(NC(=O)COC(=O)Cn2[n-]c(=O)c3ccccc3c2=O)cc1 ZINC000002635685 560586606 /nfs/dbraw/zinc/58/66/06/560586606.db2.gz LRCNRSXDKBBMQR-CQSZACIVSA-N -1 3 409.442 2.385 50 0 HEAAHM O=C(Cn1[n-]c(=O)c2ccccc2c1=O)NCCCCOc1ccc(Cl)cc1 ZINC000017643161 560720891 /nfs/dbraw/zinc/72/08/91/560720891.db2.gz RNTDQXCOTLQXNV-UHFFFAOYSA-N -1 3 401.850 2.319 50 0 HEAAHM COc1ccc([C@@H]2[C@@H](S(=O)(=O)[N-]Cc3ccccc3F)CON2C)cc1OC ZINC000105049393 560860641 /nfs/dbraw/zinc/86/06/41/560860641.db2.gz VBPTURRYYJMEOP-RBUKOAKNSA-N -1 3 410.467 2.249 50 0 HEAAHM CN(C)S(=O)(=O)c1cc(NC(=O)COC(=O)c2ccc([O-])cc2)ccc1Cl ZINC000005754093 568421427 /nfs/dbraw/zinc/42/14/27/568421427.db2.gz JGCUOJAKXIILBX-UHFFFAOYSA-N -1 3 412.851 2.091 50 0 HEAAHM Cc1c([N-]S(=O)(=O)c2cccc3nsnc32)c(=O)n(-c2ccccc2)n1C ZINC000000792246 568480952 /nfs/dbraw/zinc/48/09/52/568480952.db2.gz RSVAGGBBUPGAMW-UHFFFAOYSA-N -1 3 401.473 2.290 50 0 HEAAHM CCc1ccc(-n2c([O-])c([C@@H]3NCCc4cc(OC)c(OC)cc43)c(=O)[nH]c2=O)cc1 ZINC000020410452 568605154 /nfs/dbraw/zinc/60/51/54/568605154.db2.gz WRVFUZUNWYBQFO-HXUWFJFHSA-N -1 3 423.469 2.046 50 0 biogenic HEAAHM COc1cc(NC(=O)C=C2[N-]S(=O)(=O)c3ccccc3N2)cc(OC)c1OC ZINC000020618544 568638351 /nfs/dbraw/zinc/63/83/51/568638351.db2.gz XSEYUJLQQJUXNO-UHFFFAOYSA-N -1 3 405.432 2.254 50 0 HEAAHM COc1nn(C)cc1C(=O)[N-]c1nnc(SCC(=O)Nc2cccc(F)c2)s1 ZINC000021011176 568657542 /nfs/dbraw/zinc/65/75/42/568657542.db2.gz BSGIROMLGUJYDH-UHFFFAOYSA-N -1 3 422.467 2.402 50 0 HEAAHM O=C(NCC[N-]S(=O)(=O)c1ccc(Cl)c2nonc21)c1ccc2[nH]ccc2c1 ZINC000012391396 568695978 /nfs/dbraw/zinc/69/59/78/568695978.db2.gz CUVQCXQUGBPEJO-UHFFFAOYSA-N -1 3 419.850 2.066 50 0 HEAAHM O=C(CC[N-]S(=O)(=O)c1ccccc1F)NCc1ccc(-c2cccnc2)nc1 ZINC000225764681 568781338 /nfs/dbraw/zinc/78/13/38/568781338.db2.gz APEREVZWAGDLMK-UHFFFAOYSA-N -1 3 414.462 2.268 50 0 HEAAHM C[N-]S(=O)(=O)c1cc(C(=O)OCC(=O)N[C@H](C)c2cccs2)ccc1Cl ZINC000005878003 568827714 /nfs/dbraw/zinc/82/77/14/568827714.db2.gz NOWQQMFVHBXWHD-SNVBAGLBSA-N -1 3 416.908 2.344 50 0 HEAAHM CC(C)[C@H]([N-]S(=O)(=O)c1ccccc1F)C(=O)NC[C@@H]1COc2ccccc2O1 ZINC000031037277 568910132 /nfs/dbraw/zinc/91/01/32/568910132.db2.gz KSSAASCEUXMXEQ-KUHUBIRLSA-N -1 3 422.478 2.085 50 0 HEAAHM CC(C)[C@H]([N-]S(=O)(=O)c1ccccc1F)C(=O)NC[C@H]1COc2ccccc2O1 ZINC000031037280 568910263 /nfs/dbraw/zinc/91/02/63/568910263.db2.gz KSSAASCEUXMXEQ-LIRRHRJNSA-N -1 3 422.478 2.085 50 0 HEAAHM O=C([O-])C1CCN(S(=O)(=O)NC[C@H](c2ccccc2)N2CCCCCC2)CC1 ZINC000670455425 568930568 /nfs/dbraw/zinc/93/05/68/568930568.db2.gz QAYSQXKRCVITPN-LJQANCHMSA-N -1 3 409.552 2.235 50 0 HEAAHM COc1ccc([N-]S(=O)(=O)c2cnc3c(c2)c(C)nn3C)c(Br)n1 ZINC000084067852 568934769 /nfs/dbraw/zinc/93/47/69/568934769.db2.gz MMVIFBWOHUIJIP-UHFFFAOYSA-N -1 3 412.269 2.244 50 0 HEAAHM Cn1c2ccc(S(=O)(=O)[N-]c3cccc(Cl)c3Cl)cc2n(C)c(=O)c1=O ZINC000001425425 568939039 /nfs/dbraw/zinc/93/90/39/568939039.db2.gz LLXMXUVKSZPZTP-UHFFFAOYSA-N -1 3 414.270 2.345 50 0 HEAAHM CCOC(=O)c1ccccc1NC(=O)CSc1[n-]c(=O)nc(C)c1C(=O)OCC ZINC000004317598 568962671 /nfs/dbraw/zinc/96/26/71/568962671.db2.gz VODGWBINAAQKKC-UHFFFAOYSA-N -1 3 419.459 2.163 50 0 HEAAHM CC(C)[C@H](NC(=O)CCn1[n-]c(=O)c2ccccc2c1=O)c1ccc2c(c1)OCCO2 ZINC000008124917 568974679 /nfs/dbraw/zinc/97/46/79/568974679.db2.gz YHZYXCLHWRPKJI-NRFANRHFSA-N -1 3 423.469 2.365 50 0 HEAAHM C[N-]S(=O)(=O)c1cc(C(=O)NCCCn2cnc3ccccc32)ccc1Cl ZINC000008174356 568980005 /nfs/dbraw/zinc/98/00/05/568980005.db2.gz BKGVYTZGYLKBLA-UHFFFAOYSA-N -1 3 406.895 2.418 50 0 HEAAHM CCOC(=O)c1c(CC)[nH]nc1S(=O)(=O)[N-]Cc1ccc(Br)cc1 ZINC000085602223 569003689 /nfs/dbraw/zinc/00/36/89/569003689.db2.gz ILLVRDGIMMZOCA-UHFFFAOYSA-N -1 3 416.297 2.390 50 0 HEAAHM CCN1CCN(c2ccc(NS(=O)(=O)c3ccc(OC)cc3)cc2C(=O)[O-])CC1 ZINC000064580576 569068558 /nfs/dbraw/zinc/06/85/58/569068558.db2.gz CUGJQBPXOBYCBT-UHFFFAOYSA-N -1 3 419.503 2.336 50 0 HEAAHM Cn1c(SCC(=O)c2ccc([N-]S(C)(=O)=O)cc2)nnc1-c1ccncc1 ZINC000006800792 569128813 /nfs/dbraw/zinc/12/88/13/569128813.db2.gz CPZLHCSZHNHKPK-UHFFFAOYSA-N -1 3 403.489 2.224 50 0 HEAAHM Cc1cc(S(=O)(=O)[N-]c2cc3c(cc2Cl)n(C)c(=O)c(=O)n3C)ccc1F ZINC000006826622 569141490 /nfs/dbraw/zinc/14/14/90/569141490.db2.gz NNIUUSISIKMBIH-UHFFFAOYSA-N -1 3 411.842 2.139 50 0 HEAAHM CCOc1ccc(CCn2c3n[n-]c(=O)n3c3ccsc3c2=O)cc1OCC ZINC000067349552 571081095 /nfs/dbraw/zinc/08/10/95/571081095.db2.gz ACEUFYZCRGXZJW-UHFFFAOYSA-N -1 3 400.460 2.439 50 0 HEAAHM O=C(Cn1[n-]c(=O)c2ccccc2c1=O)Nc1nc(-c2ccc3c(c2)OCO3)cs1 ZINC000008728245 571108684 /nfs/dbraw/zinc/10/86/84/571108684.db2.gz ZMWPZKPXWSAYHX-UHFFFAOYSA-N -1 3 422.422 2.181 50 0 HEAAHM Cc1cc(C)n2nc(C(=O)[N-]c3nc(-c4cccc(-n5cnnn5)c4)cs3)nc2n1 ZINC000040074393 571154332 /nfs/dbraw/zinc/15/43/32/571154332.db2.gz ZRZXDBBPSYTDBA-UHFFFAOYSA-N -1 3 418.446 2.093 50 0 HEAAHM C[C@]1(c2cccc(NC(=O)CCCn3c4ccccc4oc3=O)c2)NC(=O)[N-]C1=O ZINC000040111227 571169440 /nfs/dbraw/zinc/16/94/40/571169440.db2.gz XSTFXSSIOWMECM-OAQYLSRUSA-N -1 3 408.414 2.068 50 0 HEAAHM O=C(CNC(=O)c1c[n-]c2ccccc2c1=O)NCc1ccccc1OC(F)F ZINC000040122827 571178546 /nfs/dbraw/zinc/17/85/46/571178546.db2.gz AEJXGUDWXKASDT-UHFFFAOYSA-N -1 3 401.369 2.176 50 0 HEAAHM CCS(=O)(=O)[N-]c1ccc(NC(=O)NC[C@@H](O)c2ccccc2OC)cc1OC ZINC000040158658 571205155 /nfs/dbraw/zinc/20/51/55/571205155.db2.gz UNZRFIMLVLOACT-MRXNPFEDSA-N -1 3 423.491 2.321 50 0 HEAAHM O=C1C[C@@H](C[N-]S(=O)(=O)c2ccc(F)cc2F)CN1c1ccc2c(c1)OCO2 ZINC000009037490 571213965 /nfs/dbraw/zinc/21/39/65/571213965.db2.gz SFMSFNHMZKWVNA-NSHDSACASA-N -1 3 410.398 2.025 50 0 HEAAHM CCc1ccc2c(c1)[C@]1(SC([N-]C(C)=O)=NN1C(C)=O)C(=O)N2Cc1cccnc1 ZINC000009422382 571257286 /nfs/dbraw/zinc/25/72/86/571257286.db2.gz DBCYHSQBDMIROV-NRFANRHFSA-N -1 3 423.498 2.346 50 0 HEAAHM CCCCN(C)S(=O)(=O)c1ccc(C(=O)[N-]c2nnc(C3=COCCO3)o2)cc1 ZINC000009427815 571257939 /nfs/dbraw/zinc/25/79/39/571257939.db2.gz OWSGTVKGWKCPBB-UHFFFAOYSA-N -1 3 422.463 2.088 50 0 HEAAHM Cc1noc(C)c1S(=O)(=O)[N-]C1(c2nc(-c3cnccn3)no2)CCCCC1 ZINC000077197538 571312527 /nfs/dbraw/zinc/31/25/27/571312527.db2.gz XDXFBMACNXMGTM-UHFFFAOYSA-N -1 3 404.452 2.269 50 0 HEAAHM O=C(CCC[N-]S(=O)(=O)c1cccs1)N1CCN(c2ccc(F)cc2)CC1 ZINC000004057322 132270556 /nfs/dbraw/zinc/27/05/56/132270556.db2.gz HWPVFJGEFJJFSR-UHFFFAOYSA-N -1 3 411.524 2.295 50 0 HEAAHM CCCn1c(=O)[n-]c(=O)c2c(C(=O)Nc3ccc4c(c3)OCO4)cc(C3CC3)nc21 ZINC000032031689 521615110 /nfs/dbraw/zinc/61/51/10/521615110.db2.gz RTSMLZLQWATYDQ-UHFFFAOYSA-N -1 3 408.414 2.353 50 0 HEAAHM COC(=O)C[C@@H](NC(=O)CCn1[n-]c(=O)c2ccccc2c1=O)c1ccc(C)cc1 ZINC000031953930 523271255 /nfs/dbraw/zinc/27/12/55/523271255.db2.gz ZGWCWOBGGNUHDX-GOSISDBHSA-N -1 3 409.442 2.221 50 0 HEAAHM C[C@@H](OC(=O)c1ccc2c(c1)CCC(=O)N2)C(=O)c1ccc([N-]S(C)(=O)=O)cc1 ZINC000032841144 525894587 /nfs/dbraw/zinc/89/45/87/525894587.db2.gz LEJAGWFRQAEENC-GFCCVEGCSA-N -1 3 416.455 2.371 50 0 HEAAHM Cc1nn2c(nnc3c2ccn([N-]C(=O)c2ccncc2)c3=O)c1-c1ccc(F)cc1 ZINC000040392000 526314782 /nfs/dbraw/zinc/31/47/82/526314782.db2.gz FSLRNHWUFKTCLL-UHFFFAOYSA-N -1 3 415.388 2.333 50 0 HEAAHM CC(=O)[N-]C1=NN(C(C)=O)[C@@](C)(CS(=O)(=O)c2ccc3ccccc3c2)S1 ZINC000000865572 557105480 /nfs/dbraw/zinc/10/54/80/557105480.db2.gz RMOCWUVBESRSMH-GOSISDBHSA-N -1 3 405.501 2.332 50 0 HEAAHM CCOc1ccc([C@H](c2sc3nc(C)nn3c2[O-])N2CCC(C(N)=O)CC2)cc1 ZINC000022627550 557113511 /nfs/dbraw/zinc/11/35/11/557113511.db2.gz XKGOFZBHRARMDN-MRXNPFEDSA-N -1 3 415.519 2.490 50 0 HEAAHM COc1cccc([C@H]2[C@H](S(=O)(=O)[N-]Cc3ccc(F)cc3)CON2C)c1OC ZINC000034739233 557450838 /nfs/dbraw/zinc/45/08/38/557450838.db2.gz SNVIXQLASKLDQO-MSOLQXFVSA-N -1 3 410.467 2.249 50 0 HEAAHM O=S(=O)(/C=C/c1ccccc1)[N-]c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000007985333 557768680 /nfs/dbraw/zinc/76/86/80/557768680.db2.gz RQROLCDBBVZPIJ-XNTDXEJSSA-N -1 3 408.501 2.120 50 0 HEAAHM CN(Cc1nc(=O)c2c(-c3ccc(F)cc3)csc2[n-]1)[C@H]1CCS(=O)(=O)C1 ZINC000020680138 558400394 /nfs/dbraw/zinc/40/03/94/558400394.db2.gz SUZSIGPYPBQFKK-ZDUSSCGKSA-N -1 3 407.492 2.410 50 0 HEAAHM C[C@H](OC(=O)CC[C@@H]1NC(=O)[N-]C1=O)C(=O)Nc1ccc(Oc2ccccc2)cc1 ZINC000012800504 558471682 /nfs/dbraw/zinc/47/16/82/558471682.db2.gz NXAKNGZUSJCNAT-GUYCJALGSA-N -1 3 411.414 2.337 50 0 HEAAHM CCOC(=O)C1CCN(C(=O)COc2cc([O-])c3c(c2)OC(C)(C)CC3=O)CC1 ZINC000013730456 558586328 /nfs/dbraw/zinc/58/63/28/558586328.db2.gz SSRRCJDAEHWTCT-UHFFFAOYSA-N -1 3 405.447 2.317 50 0 HEAAHM Cc1ccc(-n2ncc3c2nc(SCC(=O)N2C[C@@H](C)O[C@H](C)C2)[n-]c3=O)cc1 ZINC000014201998 558637349 /nfs/dbraw/zinc/63/73/49/558637349.db2.gz QZMVDBNHTGXBOG-ZIAGYGMSSA-N -1 3 413.503 2.145 50 0 HEAAHM COc1ccc([C@H](CNC(=O)Cn2[n-]c(=O)c3ccccc3c2=O)N2CCCC2)cc1 ZINC000025778249 558649728 /nfs/dbraw/zinc/64/97/28/558649728.db2.gz IKTRVBAQJFVCAU-FQEVSTJZSA-N -1 3 422.485 2.064 50 0 HEAAHM CNC(=O)CN1c2ccccc2C(=O)N(C)[C@H]1c1ccc([O-])c(Br)c1 ZINC000028924238 558707453 /nfs/dbraw/zinc/70/74/53/558707453.db2.gz OMKBPJZHMOFECD-QGZVFWFLSA-N -1 3 404.264 2.492 50 0 HEAAHM Nc1nnc2nc(CC(=O)c3ccc(F)cc3)c(C=C([O-])c3ccc(F)cc3)nn12 ZINC000016942772 558809501 /nfs/dbraw/zinc/80/95/01/558809501.db2.gz JTBFOVPNRAOQNH-UHFFFAOYSA-N -1 3 408.368 2.231 50 0 HEAAHM Nc1nnc2nc(C=C([O-])c3ccc(F)cc3)c(CC(=O)c3ccc(F)cc3)nn12 ZINC000016942772 558809503 /nfs/dbraw/zinc/80/95/03/558809503.db2.gz JTBFOVPNRAOQNH-UHFFFAOYSA-N -1 3 408.368 2.231 50 0 HEAAHM COc1ccccc1C[N-]S(=O)(=O)c1cc(-c2n[nH]cc2C(=O)N(C)C)oc1C ZINC000097940934 558945787 /nfs/dbraw/zinc/94/57/87/558945787.db2.gz FSPMJDCVXMMTIU-UHFFFAOYSA-N -1 3 418.475 2.167 50 0 HEAAHM COc1cccc(C(=O)N2CCC3(CCC(=O)N(C[C@H]4CCCO4)C3)CC2)c1[O-] ZINC000091381341 559071219 /nfs/dbraw/zinc/07/12/19/559071219.db2.gz IBMTZUGNBNCABZ-MRXNPFEDSA-N -1 3 402.491 2.425 50 0 HEAAHM COc1ccc(C(=O)[N-]n2cnc3c(cnn3-c3ccc(C)cc3)c2=O)c(OC)c1 ZINC000011665732 559144859 /nfs/dbraw/zinc/14/48/59/559144859.db2.gz CAYYXYZWODNNHP-UHFFFAOYSA-N -1 3 405.414 2.292 50 0 HEAAHM O=C(COC(=O)c1ccc([O-])cc1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 ZINC000005061128 559239551 /nfs/dbraw/zinc/23/95/51/559239551.db2.gz INNSVTOMNRPJFG-UHFFFAOYSA-N -1 3 418.471 2.362 50 0 HEAAHM CC(C)[C@@H]([N-]S(=O)(=O)c1cccc2nsnc21)C(=O)NCc1ccccc1 ZINC000005068034 559240292 /nfs/dbraw/zinc/24/02/92/559240292.db2.gz VQUAAKYIXCPTSB-MRXNPFEDSA-N -1 3 404.517 2.311 50 0 HEAAHM CC[C@@H](C)[C@H](N)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])CC1 ZINC000248094333 559262425 /nfs/dbraw/zinc/26/24/25/559262425.db2.gz XDJRPBOTYGEWOQ-XLSIIYIISA-N -1 3 417.550 2.095 50 0 biogenic HEAAHM Cc1cc(C)cc([N-]S(=O)(=O)c2ccc(N3C(=O)[C@H](C)CS3(=O)=O)cc2)c1 ZINC000011858179 559262885 /nfs/dbraw/zinc/26/28/85/559262885.db2.gz WEZMTWGMEZUYBY-CQSZACIVSA-N -1 3 408.501 2.417 50 0 HEAAHM C[C@H](OC(=O)CC[N-]S(=O)(=O)c1ccccc1F)C(=O)N1[C@H](C)CCC[C@H]1C ZINC000248318091 559270524 /nfs/dbraw/zinc/27/05/24/559270524.db2.gz OANDLCWUFZXDSF-KFWWJZLASA-N -1 3 414.499 2.215 50 0 HEAAHM COc1ccccc1-c1nc(NC(=O)CCCC[C@@H]2SC[C@H]3NC(=O)N[C@@H]23)n[n-]1 ZINC000206236110 560554780 /nfs/dbraw/zinc/55/47/80/560554780.db2.gz KRGCMDCVCIJSPC-IVMMDQJWSA-N -1 3 416.507 2.145 50 0 HEAAHM O=C(COC(=O)c1cccc(Cl)c1Cl)[N-]N1C(=O)NC2(CCCCC2)C1=O ZINC000005530293 560627040 /nfs/dbraw/zinc/62/70/40/560627040.db2.gz QXKGKZQBPHSRET-UHFFFAOYSA-N -1 3 414.245 2.436 50 0 HEAAHM COC(=O)c1ccc(C(=O)OC)c([N-]C(=O)c2nc3nc(C)cc(C(F)F)n3n2)c1 ZINC000002769140 568807827 /nfs/dbraw/zinc/80/78/27/568807827.db2.gz ORIQSZOZQZHTFR-UHFFFAOYSA-N -1 3 419.344 2.196 50 0 HEAAHM Cc1ccc2c(COC(=O)Cn3[n-]c(=O)c4ccccc4c3=O)cc(=O)oc2c1C ZINC000003433763 568902350 /nfs/dbraw/zinc/90/23/50/568902350.db2.gz SOWJOQQKMQIJGK-UHFFFAOYSA-N -1 3 406.394 2.156 50 0 HEAAHM O=C(C[N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1)NCc1ccc2c(c1)OCO2 ZINC000003437158 568902958 /nfs/dbraw/zinc/90/29/58/568902958.db2.gz FKPHVMWUDKTXSV-UHFFFAOYSA-N -1 3 417.270 2.317 50 0 HEAAHM Cc1[nH]c2ccccc2c1C(=O)[C@@H](C)OC(=O)Cn1[n-]c(=O)c2ccccc2c1=O ZINC000004278315 568958122 /nfs/dbraw/zinc/95/81/22/568958122.db2.gz JSFUKSWYJAWMFZ-CYBMUJFWSA-N -1 3 405.410 2.294 50 0 HEAAHM Cc1ccc(S(=O)(=O)N2CCC([N-]S(=O)(=O)c3cccs3)CC2)cc1 ZINC000012783866 568958717 /nfs/dbraw/zinc/95/87/17/568958717.db2.gz HJIQWNKCWMFXPN-UHFFFAOYSA-N -1 3 400.547 2.188 50 0 HEAAHM CCOC(=O)c1c(C)nc(=O)[n-]c1SCC(=O)Nc1ccc(OC)c(OC)c1 ZINC000004317586 568962658 /nfs/dbraw/zinc/96/26/58/568962658.db2.gz WSVYCWGGTKKXET-UHFFFAOYSA-N -1 3 407.448 2.003 50 0 HEAAHM CNC(=O)C1CCN(C(=O)c2cccc(S(=O)(=O)[N-]c3ccccc3F)c2)CC1 ZINC000012906184 569021283 /nfs/dbraw/zinc/02/12/83/569021283.db2.gz DEUZVJOLIYQBPL-UHFFFAOYSA-N -1 3 419.478 2.225 50 0 HEAAHM COc1ccc([N-]S(=O)(=O)c2cc(NC(=O)CCNC(C)=O)ccc2C)cc1 ZINC000006368732 569046072 /nfs/dbraw/zinc/04/60/72/569046072.db2.gz JVEZNVRBEGKNSE-UHFFFAOYSA-N -1 3 405.476 2.269 50 0 HEAAHM CC1=C[C@]([O-])(C(F)(F)F)N(C(=O)Cn2cnc3sc4c(c3c2=O)CCCC4)N1 ZINC000006394841 569046610 /nfs/dbraw/zinc/04/66/10/569046610.db2.gz AYVHHKWMBUNXIE-INIZCTEOSA-N -1 3 414.409 2.196 50 0 HEAAHM CCOc1ccc(Nc2nc(-c3cnc(N4CCN(C)CC4)nc3C)cc(=O)[n-]2)cc1 ZINC000036235636 569115251 /nfs/dbraw/zinc/11/52/51/569115251.db2.gz FVKHVULLXMVLGH-UHFFFAOYSA-N -1 3 421.505 2.429 50 0 HEAAHM NC(=O)c1ccccc1[N-]C(=O)c1nc(-c2cn(-c3ccc(Cl)cc3)nn2)no1 ZINC000065236754 569202783 /nfs/dbraw/zinc/20/27/83/569202783.db2.gz HJCBKKJFEWWLBC-UHFFFAOYSA-N -1 3 409.793 2.322 50 0 HEAAHM Cc1nc(-c2ccc(CNC(=O)Cn3[n-]c(=O)c4ccccc4c3=O)s2)cs1 ZINC000007118752 569221727 /nfs/dbraw/zinc/22/17/27/569221727.db2.gz QIFZTQJKILWZSJ-UHFFFAOYSA-N -1 3 412.496 2.500 50 0 HEAAHM O=C(c1c[n-]c2ccc(Br)cc2c1=O)N1CCN(c2cccnn2)CC1 ZINC000170594489 569241254 /nfs/dbraw/zinc/24/12/54/569241254.db2.gz HZDYTVGKSGNJMI-UHFFFAOYSA-N -1 3 414.263 2.455 50 0 HEAAHM C[C@]1(c2cccc(NC(=O)c3cc(Cl)c4c(c3)OCCO4)c2)NC(=O)[N-]C1=O ZINC000040111095 571169208 /nfs/dbraw/zinc/16/92/08/571169208.db2.gz XUDUULQSLQRSGR-LJQANCHMSA-N -1 3 401.806 2.418 50 0 HEAAHM C[C@@]1(c2cccc(NC(=O)CCCn3c4ccccc4oc3=O)c2)NC(=O)[N-]C1=O ZINC000040111225 571169538 /nfs/dbraw/zinc/16/95/38/571169538.db2.gz XSTFXSSIOWMECM-NRFANRHFSA-N -1 3 408.414 2.068 50 0 HEAAHM COc1ccc2[nH]c3c(c2c1)CCN[C@@H]3c1c([O-])[nH]c(=O)n(C2CCCCC2)c1=O ZINC000009330062 571248666 /nfs/dbraw/zinc/24/86/66/571248666.db2.gz ZQOIJGBQXQWFPO-LJQANCHMSA-N -1 3 410.474 2.472 50 0 biogenic HEAAHM COc1ccc2[nH]c3c(c2c1)CCN[C@@H]3c1c(=O)[nH]c(=O)n(C2CCCCC2)c1[O-] ZINC000009330062 571248667 /nfs/dbraw/zinc/24/86/67/571248667.db2.gz ZQOIJGBQXQWFPO-LJQANCHMSA-N -1 3 410.474 2.472 50 0 biogenic HEAAHM CCc1ccc2c(c1)[C@]1(SC([N-]C(C)=O)=NN1C(C)=O)C(=O)N2Cc1ccncc1 ZINC000009422655 571257432 /nfs/dbraw/zinc/25/74/32/571257432.db2.gz XGJGCKPPGCXSAJ-NRFANRHFSA-N -1 3 423.498 2.346 50 0 HEAAHM COc1ccc([C@H]2CC(c3ccccc3[N-]S(C)(=O)=O)=NN2S(C)(=O)=O)cc1 ZINC000009517140 571265234 /nfs/dbraw/zinc/26/52/34/571265234.db2.gz XGCFIEBKBJONEX-GOSISDBHSA-N -1 3 423.516 2.177 50 0 HEAAHM CC(C)[C@H]([N-]S(=O)(=O)c1cccs1)C(=O)NCCc1ccc2c(c1)OCCO2 ZINC000009778291 571285007 /nfs/dbraw/zinc/28/50/07/571285007.db2.gz DWBLCZVXTCGICN-SFHVURJKSA-N -1 3 424.544 2.181 50 0 HEAAHM CC(C)[C@@H]([N-]S(=O)(=O)c1cccs1)C(=O)NCc1ccnc(N2CCCC2)c1 ZINC000032905534 519799470 /nfs/dbraw/zinc/79/94/70/519799470.db2.gz MXMKPQCAWOAERZ-GOSISDBHSA-N -1 3 422.576 2.363 50 0 HEAAHM CCOc1ccc(-c2nc3cc(=O)[n-]n3c(SCC(=O)NC(C)(C)C)n2)cc1 ZINC000021911379 520821541 /nfs/dbraw/zinc/82/15/41/520821541.db2.gz ZOTYOUNKJGPVBW-UHFFFAOYSA-N -1 3 401.492 2.490 50 0 HEAAHM COc1ccc(CC[N-]S(=O)(=O)c2ccc(-c3ccc(=O)[nH]n3)s2)cc1OC ZINC000020574713 523975987 /nfs/dbraw/zinc/97/59/87/523975987.db2.gz DMGPMJJLFXTBHT-UHFFFAOYSA-N -1 3 421.500 2.037 50 0 HEAAHM Cc1nn(Cc2ccccc2Cl)c(C)c1CN(C)C(=O)CC[C@H]1NC(=O)[N-]C1=O ZINC000032716892 526297934 /nfs/dbraw/zinc/29/79/34/526297934.db2.gz WKSFDRKBYMFHOT-QGZVFWFLSA-N -1 3 417.897 2.148 50 0 HEAAHM NC(=O)c1ccc(NC(=O)C[N-]S(=O)(=O)c2cc(Cl)ccc2Cl)cc1 ZINC000000665586 557045292 /nfs/dbraw/zinc/04/52/92/557045292.db2.gz OMOUUCHHSFRHGM-UHFFFAOYSA-N -1 3 402.259 2.009 50 0 HEAAHM CCOC(=O)C1=C(c2ccccc2)Nc2[nH]c(=O)[n-]c(=O)c2[C@H]1c1ccc(O)cc1 ZINC000002701587 557369051 /nfs/dbraw/zinc/36/90/51/557369051.db2.gz RGFKIVFDUGMENI-HNNXBMFYSA-N -1 3 405.410 2.301 50 0 HEAAHM COCC[N-]S(=O)(=O)[C@@H]1CON(C)[C@H]1c1cccc(OCc2ccccc2)c1 ZINC000034738941 557449663 /nfs/dbraw/zinc/44/96/63/557449663.db2.gz FWDXWRXBXYLUAF-UXHICEINSA-N -1 3 406.504 2.118 50 0 HEAAHM CS(=O)(=O)[N-]c1ccccc1C1=NN(S(C)(=O)=O)[C@H](c2ccccc2F)C1 ZINC000009260400 557833235 /nfs/dbraw/zinc/83/32/35/557833235.db2.gz AZIUKMGVSFHYDN-KRWDZBQOSA-N -1 3 411.480 2.308 50 0 HEAAHM C[C@H]([N-]S(=O)(=O)c1ccccc1F)C(=O)NCc1cccc(NC(=O)C2CC2)c1 ZINC000010773936 558446034 /nfs/dbraw/zinc/44/60/34/558446034.db2.gz ILMUSPZSWHGYCO-ZDUSSCGKSA-N -1 3 419.478 2.157 50 0 HEAAHM C[C@H](OC(=O)Cn1[n-]c(=O)c2ccccc2c1=O)C(=O)Nc1cccc(Cl)c1 ZINC000004407059 558501546 /nfs/dbraw/zinc/50/15/46/558501546.db2.gz OKHSSNKPXJNRFW-NSHDSACASA-N -1 3 401.806 2.326 50 0 HEAAHM O=c1ccc2cc(S(=O)(=O)[N-]c3ccc(N4CCCS4(=O)=O)cc3)ccc2o1 ZINC000023015856 558530629 /nfs/dbraw/zinc/53/06/29/558530629.db2.gz XPZJZPKLAQMSAS-UHFFFAOYSA-N -1 3 420.468 2.134 50 0 HEAAHM COc1ccc(CN2CCn3c4ccc([N-]S(C)(=O)=O)cc4nc3C2)cc1OC ZINC000013690707 558572571 /nfs/dbraw/zinc/57/25/71/558572571.db2.gz MLRSRDBKIDOHGT-UHFFFAOYSA-N -1 3 416.503 2.441 50 0 HEAAHM CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)Cc1nc2ccsc2c(=O)[n-]1 ZINC000023805211 558576651 /nfs/dbraw/zinc/57/66/51/558576651.db2.gz IHHNVJDNGOHSMQ-UHFFFAOYSA-N -1 3 413.503 2.304 50 0 HEAAHM COc1ccc(CCC(=O)NCc2nc3c(cnn3-c3ccccc3)c(=O)[n-]2)cc1 ZINC000013724917 558583727 /nfs/dbraw/zinc/58/37/27/558583727.db2.gz ACPVNRDIASESAZ-UHFFFAOYSA-N -1 3 403.442 2.366 50 0 HEAAHM O=C1COc2ccc(S(=O)(=O)NN=c3[n-]cc(C(F)(F)F)cc3Cl)cc2N1 ZINC000024257742 558593383 /nfs/dbraw/zinc/59/33/83/558593383.db2.gz IYHZVTJLRHPRBK-UHFFFAOYSA-N -1 3 422.772 2.390 50 0 HEAAHM O=C(Nc1ccccc1[O-])C1CCN([C@H]2CC(=O)N(Cc3ccccc3)C2=O)CC1 ZINC000024516979 558599942 /nfs/dbraw/zinc/59/99/42/558599942.db2.gz COWNEYFKDNGWEW-IBGZPJMESA-N -1 3 407.470 2.370 50 0 HEAAHM CS(=O)(=O)[N-]c1ccc(C(=O)N2CCC(NC(=O)c3ccc(F)cc3)CC2)cc1 ZINC000025216641 558634802 /nfs/dbraw/zinc/63/48/02/558634802.db2.gz HRRXTUODDUFKPU-UHFFFAOYSA-N -1 3 419.478 2.232 50 0 HEAAHM Cc1ccc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc3c(c2)OCCO3)c([O-])c1 ZINC000014248025 558648732 /nfs/dbraw/zinc/64/87/32/558648732.db2.gz YHUNBSWYHYCLHC-MRXNPFEDSA-N -1 3 418.471 2.264 50 0 HEAAHM COc1ccc(CC(=O)[N-]O[C@@H](C)C(=O)NCCOc2cccc(C)c2)cc1OC ZINC000072281163 558706707 /nfs/dbraw/zinc/70/67/07/558706707.db2.gz DDWSTXKCLXGYBT-INIZCTEOSA-N -1 3 416.474 2.186 50 0 HEAAHM COc1ccc(NC(=O)CSc2nnc3[n-]c(=O)c(C(C)(C)C)nn32)c(OC)c1 ZINC000015882093 558760588 /nfs/dbraw/zinc/76/05/88/558760588.db2.gz GFTMTCNTOHBXCA-UHFFFAOYSA-N -1 3 418.479 2.270 50 0 HEAAHM Cc1nc(C)c(CCC(=O)Nc2c3ccccc3oc2C(=O)N2CCOCC2)c(=O)[n-]1 ZINC000016470762 558792898 /nfs/dbraw/zinc/79/28/98/558792898.db2.gz CIIVXMKTBOLPEW-UHFFFAOYSA-N -1 3 424.457 2.177 50 0 HEAAHM COc1cc(OC)cc(C(=O)N2CCC([N-]S(=O)(=O)c3cccs3)CC2)c1 ZINC000011227907 558892217 /nfs/dbraw/zinc/89/22/17/558892217.db2.gz RKRRHPRISUKOEB-UHFFFAOYSA-N -1 3 410.517 2.348 50 0 HEAAHM O=S(=O)([N-]C[C@@H](c1cccc(F)c1)N1CCOCC1)c1ccc(F)cc1F ZINC000060131928 558941284 /nfs/dbraw/zinc/94/12/84/558941284.db2.gz VQUVURDCLJAPMO-KRWDZBQOSA-N -1 3 400.422 2.456 50 0 HEAAHM CCN1CCN([C@@H](c2sc3ncnn3c2[O-])c2ccc(OC)c(OC)c2)CC1 ZINC000022031192 558985463 /nfs/dbraw/zinc/98/54/63/558985463.db2.gz JRHOBMYVAWODFG-MRXNPFEDSA-N -1 3 403.508 2.241 50 0 HEAAHM COc1ccc([C@@H](c2sc3nc(C)nn3c2[O-])N2CCC(C(N)=O)CC2)cc1 ZINC000023157271 559022300 /nfs/dbraw/zinc/02/23/00/559022300.db2.gz XBHMKEQHEMRLIB-HNNXBMFYSA-N -1 3 401.492 2.100 50 0 HEAAHM Cc1ccc(CNC(=O)N2CC[C@H](N3CCN(C)CC3)[C@H](CCC(=O)[O-])C2)cc1 ZINC000095353218 559079694 /nfs/dbraw/zinc/07/96/94/559079694.db2.gz TYDJLGNDYGHTPD-UXHICEINSA-N -1 3 402.539 2.007 50 0 HEAAHM Cc1ccccc1CCC(=O)N1CC[C@H](N2CCN(C)CC2)[C@H](CCC(=O)[O-])C1 ZINC000095381110 559080622 /nfs/dbraw/zinc/08/06/22/559080622.db2.gz QLNCLEKMFDIIJE-RTWAWAEBSA-N -1 3 401.551 2.257 50 0 HEAAHM CCc1ccccc1[N-]S(=O)(=O)c1ccc(N2C(=O)CCS2(=O)=O)cc1C ZINC000011858078 559262683 /nfs/dbraw/zinc/26/26/83/559262683.db2.gz ODCAMIOFPSJOKD-UHFFFAOYSA-N -1 3 408.501 2.425 50 0 HEAAHM CCc1ccc([N-]S(=O)(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2C)cc1 ZINC000011858079 559262717 /nfs/dbraw/zinc/26/27/17/559262717.db2.gz PESPZBPWIQZQEH-UHFFFAOYSA-N -1 3 408.501 2.425 50 0 HEAAHM Cc1ccc([N-]S(=O)(=O)c2ccc(N3C(=O)[C@H](C)CS3(=O)=O)cc2)cc1C ZINC000011858177 559262783 /nfs/dbraw/zinc/26/27/83/559262783.db2.gz NDEVQMWYDNWHMN-CQSZACIVSA-N -1 3 408.501 2.417 50 0 HEAAHM Cc1cccc([N-]S(=O)(=O)c2ccc(N3C(=O)[C@H](C)CS3(=O)=O)cc2)c1C ZINC000011904092 559265922 /nfs/dbraw/zinc/26/59/22/559265922.db2.gz DBLLYZYWBYOIDC-CYBMUJFWSA-N -1 3 408.501 2.417 50 0 HEAAHM CCn1c(CC(=O)Nc2cccc(C)c2)nnc1SCC(=O)[N-]C1=NCCS1 ZINC000013956591 560831038 /nfs/dbraw/zinc/83/10/38/560831038.db2.gz TUJSRCHXQKJURW-UHFFFAOYSA-N -1 3 418.548 2.099 50 0 HEAAHM O=c1n(CC[N-]S(=O)(=O)c2ccc(Cl)s2)nc(-c2ccco2)n1C1CC1 ZINC000211075967 560894416 /nfs/dbraw/zinc/89/44/16/560894416.db2.gz OAJBHVNKBXSQKC-UHFFFAOYSA-N -1 3 414.896 2.333 50 0 HEAAHM COC(=O)CC[C@@H](Cc1ccccc1)NC(=O)c1ccc(F)c([N-]S(C)(=O)=O)c1 ZINC000095450706 568614351 /nfs/dbraw/zinc/61/43/51/568614351.db2.gz BYKGROLEBCQCPE-INIZCTEOSA-N -1 3 422.478 2.492 50 0 HEAAHM O=c1cc(CSc2nc3c(nc[n-]c3=O)n2-c2ccccc2)nc2ccccn12 ZINC000020530632 568626920 /nfs/dbraw/zinc/62/69/20/568626920.db2.gz VUASMZNFTUFXAK-UHFFFAOYSA-N -1 3 402.439 2.409 50 0 HEAAHM COc1ccc(C(=O)N2CCN([C@@H]3CCCN(Cc4ccccc4)C3=O)CC2)c([O-])c1 ZINC000225564141 568651654 /nfs/dbraw/zinc/65/16/54/568651654.db2.gz LWIZTCPZXJUMEF-OAQYLSRUSA-N -1 3 423.513 2.350 50 0 HEAAHM O=C(Nc1ccc2c(c1)C(=O)N1CCC[C@H]1C(=O)N2)c1c[n-]c2c(F)cccc2c1=O ZINC000096116901 568696343 /nfs/dbraw/zinc/69/63/43/568696343.db2.gz VCCXDLJMRAVPIR-KRWDZBQOSA-N -1 3 420.400 2.476 50 0 HEAAHM O=C(Nc1ccc2c(c1)C(=O)N1CCC[C@H]1C(=O)N2)c1cnc2c(F)cccc2c1[O-] ZINC000096116901 568696346 /nfs/dbraw/zinc/69/63/46/568696346.db2.gz VCCXDLJMRAVPIR-KRWDZBQOSA-N -1 3 420.400 2.476 50 0 HEAAHM COc1cc([C@@H]2SCC(=O)Nc3c2c(=O)[n-]n3C2CCOCC2)cc(OC)c1O ZINC000096117355 568697051 /nfs/dbraw/zinc/69/70/51/568697051.db2.gz KRIPJABSBFBDKB-KRWDZBQOSA-N -1 3 421.475 2.438 50 0 HEAAHM COC(=O)CN1c2ccc([N-]S(=O)(=O)c3ccc(OC)cc3)cc2C(C)(C)C1=O ZINC000096182196 568702708 /nfs/dbraw/zinc/70/27/08/568702708.db2.gz JCLOSBVCYRKYMI-UHFFFAOYSA-N -1 3 418.471 2.293 50 0 HEAAHM CCOc1c(Cl)cc(C(=O)[N-]N2C(=O)N[C@@](C)(c3ccco3)C2=O)cc1OC ZINC000021552903 568713955 /nfs/dbraw/zinc/71/39/55/568713955.db2.gz KPEOJGDMMHPQFA-SFHVURJKSA-N -1 3 407.810 2.452 50 0 HEAAHM COC(=O)C1C(C)=Nc2ncnn2[C@H]1c1ccc([O-])c(I)c1 ZINC000028296258 568784107 /nfs/dbraw/zinc/78/41/07/568784107.db2.gz CAZVVFGQLGBUTA-LBPRGKRZSA-N -1 3 412.187 2.050 50 0 HEAAHM COCCCNC(=O)C[C@H]([N-]S(=O)(=O)c1ccc(Cl)cc1)c1ccco1 ZINC000002938596 568818851 /nfs/dbraw/zinc/81/88/51/568818851.db2.gz FBVJFUHSGMXHSH-HNNXBMFYSA-N -1 3 400.884 2.495 50 0 HEAAHM CN(C)c1nc2cc(NC(=O)CNC(=O)c3c[n-]c4ccccc4c3=O)ccc2o1 ZINC000083855437 568920758 /nfs/dbraw/zinc/92/07/58/568920758.db2.gz XAHWRWLDOYQPLH-UHFFFAOYSA-N -1 3 405.414 2.104 50 0 HEAAHM C[C@H]([N-]S(=O)(=O)c1ccccc1F)C(=O)N[C@H](c1nccn1C)c1ccccc1 ZINC000012740972 568928986 /nfs/dbraw/zinc/92/89/86/568928986.db2.gz HBEMKLJCHAXGGX-KSSFIOAISA-N -1 3 416.478 2.132 50 0 HEAAHM Cc1ccc(S(=O)(=O)NCCC[N-]S(=O)(=O)c2ccc(Cl)s2)cc1 ZINC000670454649 568930562 /nfs/dbraw/zinc/93/05/62/568930562.db2.gz GSZYITXPRLGSMH-UHFFFAOYSA-N -1 3 408.954 2.357 50 0 HEAAHM CC[C@@](C)(C(=O)NC1CCCCC1)N(C(=O)C[C@@H]1NC(=O)[N-]C1=O)c1ccccc1 ZINC000004128408 568945187 /nfs/dbraw/zinc/94/51/87/568945187.db2.gz YUFWDTYSIGTVDM-JTSKRJEESA-N -1 3 414.506 2.235 50 0 HEAAHM Cc1noc(C)c1S(=O)(=O)[N-]CCC(=O)Nc1ccc(OC(F)(F)F)cc1 ZINC000008074298 568971964 /nfs/dbraw/zinc/97/19/64/568971964.db2.gz GODXMIWYKXTLFP-UHFFFAOYSA-N -1 3 407.370 2.497 50 0 HEAAHM CC(C)N(C(=O)CSc1nc(C2CC2)nc2c1c(=O)[n-]c(=O)n2C1CC1)C(C)C ZINC000012811945 568985954 /nfs/dbraw/zinc/98/59/54/568985954.db2.gz XWCVGDMBOBPFCK-UHFFFAOYSA-N -1 3 417.535 2.430 50 0 HEAAHM Cc1ccc(S(=O)(=O)[N-]c2ccccc2F)cc1C(=O)N1CCC(C(N)=O)CC1 ZINC000008324141 568990654 /nfs/dbraw/zinc/99/06/54/568990654.db2.gz FQMJKWKSJDEINE-UHFFFAOYSA-N -1 3 419.478 2.272 50 0 HEAAHM CC(C)NC(=O)c1ccc(N2CCNCC2)c([N-]S(=O)(=O)c2cccs2)c1 ZINC000015864322 569016407 /nfs/dbraw/zinc/01/64/07/569016407.db2.gz VUYAVFFARRZZKN-UHFFFAOYSA-N -1 3 408.549 2.097 50 0 HEAAHM CC(=O)N1CCN(C(=O)c2ccc(S(=O)(=O)[N-]c3ccccc3Cl)cc2)CC1 ZINC000012930868 569024689 /nfs/dbraw/zinc/02/46/89/569024689.db2.gz VEJYJMFXOMKCMU-UHFFFAOYSA-N -1 3 421.906 2.445 50 0 HEAAHM COc1cc(C(=O)[N-]N2C(=O)N[C@](C)(c3ccccc3)C2=O)cc(Cl)c1OC ZINC000013099923 569060771 /nfs/dbraw/zinc/06/07/71/569060771.db2.gz MULNUVJNZQRDLL-LJQANCHMSA-N -1 3 403.822 2.469 50 0 HEAAHM CCN1CCN(c2ccc(NS(=O)(=O)c3ccc(F)cc3)c(C(=O)[O-])c2)CC1 ZINC000064461864 569063113 /nfs/dbraw/zinc/06/31/13/569063113.db2.gz DLYMOVRZNGQKJZ-UHFFFAOYSA-N -1 3 407.467 2.467 50 0 HEAAHM CCCCNC(=O)c1cnc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2c1[O-] ZINC000006920273 569181721 /nfs/dbraw/zinc/18/17/21/569181721.db2.gz KOWXXXVDFKXDIK-UHFFFAOYSA-N -1 3 405.520 2.479 50 0 HEAAHM CCNS(=O)(=O)c1ccccc1S(=O)(=O)[N-]c1ccc(C)cc1CN(C)C ZINC000170609261 569244867 /nfs/dbraw/zinc/24/48/67/569244867.db2.gz QJWAFNYKVFWBCN-UHFFFAOYSA-N -1 3 411.549 2.156 50 0 HEAAHM CCOC(=O)C[C@H](c1c[nH]nc1-c1ccc(F)cc1)c1oc(CO)cc(=O)c1[O-] ZINC000071288954 569252554 /nfs/dbraw/zinc/25/25/54/569252554.db2.gz ZZXYFMVRUTUXIX-CQSZACIVSA-N -1 3 402.378 2.452 50 0 HEAAHM COCCNC(=O)Cc1ccc([N-]S(=O)(=O)c2ccc(NC(C)=O)cc2C)cc1 ZINC000013850794 569258182 /nfs/dbraw/zinc/25/81/82/569258182.db2.gz ZVFWGTZBDWOAKE-UHFFFAOYSA-N -1 3 419.503 2.059 50 0 HEAAHM CNC(=O)NC(=O)[C@@H](C)Sc1nc2c(cnn2-c2cccc(Cl)c2)c(=O)[n-]1 ZINC000012911410 569404932 /nfs/dbraw/zinc/40/49/32/569404932.db2.gz IDSVBOWLLVRUIS-MRVPVSSYSA-N -1 3 406.855 2.111 50 0 HEAAHM CCOC(=O)c1cn[n-]c1S(=O)(=O)N(C)[C@H](c1ccccc1)c1ccccn1 ZINC000040135518 571188624 /nfs/dbraw/zinc/18/86/24/571188624.db2.gz SRKIUOMJBKRAFD-QGZVFWFLSA-N -1 3 400.460 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GNUMKRQVIVIAMP-ISLYRVAYSA-N -1 3 400.479 2.018 50 0 HEAAHM O=C(NCc1ccc2c(c1)OCO2)C(=C([O-])c1ccc(F)cc1)n1ccccc1=O ZINC000004700059 558907782 /nfs/dbraw/zinc/90/77/82/558907782.db2.gz BMGFQGGLHLSFBB-FQEVSTJZSA-N -1 3 408.385 2.457 50 0 HEAAHM Cc1ccc(/C=C\S(=O)(=O)[N-]CC(=O)OCC(=O)Nc2ccc(F)cc2F)cc1 ZINC000096448525 558950395 /nfs/dbraw/zinc/95/03/95/558950395.db2.gz ZQKJFQCMXYDTAU-HJWRWDBZSA-N -1 3 424.425 2.345 50 0 HEAAHM COc1ccc(OC)c(S(=O)(=O)[N-]c2cc3c(cc2Cl)n(C)c(=O)n3C)c1 ZINC000064591807 558964649 /nfs/dbraw/zinc/96/46/49/558964649.db2.gz QMAJMVBALPIDAR-UHFFFAOYSA-N -1 3 411.867 2.348 50 0 HEAAHM O=C([O-])[C@H](CC(=O)Nc1ccc2cc[nH]c2c1)CN1CCN(c2ccccn2)CC1 ZINC000072404178 558970513 /nfs/dbraw/zinc/97/05/13/558970513.db2.gz SDBMSGCOSCJDDU-QGZVFWFLSA-N -1 3 407.474 2.415 50 0 HEAAHM O=C(N[C@H]1C=CS(=O)(=O)C1)c1cnc(Cc2c(Cl)cccc2Cl)[n-]c1=O ZINC000091518906 559072030 /nfs/dbraw/zinc/07/20/30/559072030.db2.gz WUPKKWPYFDKJIT-VIFPVBQESA-N -1 3 414.270 2.120 50 0 HEAAHM Cc1cccc([N-]S(=O)(=O)c2c(C)cc(N3C(=O)CCS3(=O)=O)cc2C)c1 ZINC000011858120 559262721 /nfs/dbraw/zinc/26/27/21/559262721.db2.gz FXCHLRGZWCAPHQ-UHFFFAOYSA-N -1 3 408.501 2.479 50 0 HEAAHM CCOC(=O)[C@@H]1[C@@H](c2ccc(C(F)(F)F)cc2)NC(=O)[N-][C@@]1(O)C(F)(F)F ZINC000106213373 560886456 /nfs/dbraw/zinc/88/64/56/560886456.db2.gz AKFKHWOUHZIMIU-CWSCBRNRSA-N -1 3 400.275 2.490 50 0 HEAAHM CC(C)[C@H](NC(=O)c1cccs1)C(=O)Nc1cccc([C@]2(C)NC(=O)[N-]C2=O)c1 ZINC000040117813 568620412 /nfs/dbraw/zinc/62/04/12/568620412.db2.gz KTDWBZRGCLOPCC-YWZLYKJASA-N -1 3 414.487 2.196 50 0 HEAAHM COCc1cc(=O)c([O-])c([C@@H](CC(=O)OC)c2cc(OC)c(OC)c(OC)c2)o1 ZINC000096114209 568693977 /nfs/dbraw/zinc/69/39/77/568693977.db2.gz LCSIRYHPGNLSBW-ZDUSSCGKSA-N -1 3 408.403 2.213 50 0 biogenic HEAAHM COCc1cc(=O)c([O-])c([C@H](CC(=O)OC)c2cc(OC)c(OC)c(OC)c2)o1 ZINC000096114210 568694071 /nfs/dbraw/zinc/69/40/71/568694071.db2.gz LCSIRYHPGNLSBW-CYBMUJFWSA-N -1 3 408.403 2.213 50 0 biogenic HEAAHM CCOc1c(Cl)cc(C(=O)[N-]N2C(=O)N[C@](C)(c3ccco3)C2=O)cc1OC ZINC000021552904 568714032 /nfs/dbraw/zinc/71/40/32/568714032.db2.gz KPEOJGDMMHPQFA-GOSISDBHSA-N -1 3 407.810 2.452 50 0 HEAAHM CN(CC[N-]S(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2)Cc1ccccc1 ZINC000021650775 568729067 /nfs/dbraw/zinc/72/90/67/568729067.db2.gz ZYDYTTXSPSKQIS-UHFFFAOYSA-N -1 3 409.895 2.081 50 0 HEAAHM CC(=O)Nc1ccc(C(=O)NCC[N-]S(=O)(=O)c2ccc(Cl)s2)cc1 ZINC000021682284 568738139 /nfs/dbraw/zinc/73/81/39/568738139.db2.gz UJMWLYIJFIPLRN-UHFFFAOYSA-N -1 3 401.897 2.068 50 0 HEAAHM Cn1nc(C(=O)OCc2nc(=O)c3c4c(sc3[n-]2)CCCC4)c2ccccc2c1=O ZINC000002623676 568788587 /nfs/dbraw/zinc/78/85/87/568788587.db2.gz KWJVDRVEIAKXTE-UHFFFAOYSA-N -1 3 422.466 2.467 50 0 HEAAHM Cc1cc(C)n(-c2cccc(C(=O)N=c3cc(C)[n-]n3[C@H]3CCS(=O)(=O)C3)c2)n1 ZINC000334159175 568863157 /nfs/dbraw/zinc/86/31/57/568863157.db2.gz RADBIKHSZKVOHT-SFHVURJKSA-N -1 3 413.503 2.028 50 0 HEAAHM CC(=O)c1ccc(NC(=O)CSc2nnc3[n-]c(=O)c(C(C)(C)C)nn32)cc1 ZINC000004251448 568955297 /nfs/dbraw/zinc/95/52/97/568955297.db2.gz HAGHDKXDPBWKCE-UHFFFAOYSA-N -1 3 400.464 2.456 50 0 HEAAHM COC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)[N-]c3ccccc3F)cc21 ZINC000015682434 568968754 /nfs/dbraw/zinc/96/87/54/568968754.db2.gz KGMRGDDUXLNUPH-UHFFFAOYSA-N -1 3 410.448 2.238 50 0 HEAAHM O=C(CSc1n[n-]c(-c2cccs2)n1)NC(=O)[C@H]1COc2ccccc2O1 ZINC000008230793 568983948 /nfs/dbraw/zinc/98/39/48/568983948.db2.gz PIIBDXIPBHTQST-GFCCVEGCSA-N -1 3 402.457 2.108 50 0 HEAAHM O=c1[n-]c(=O)n(C2CC2)c2nc(C3CC3)nc(SCc3nnsc3Cl)c12 ZINC000012811950 568985844 /nfs/dbraw/zinc/98/58/44/568985844.db2.gz SAYDQFZXXUEHDW-UHFFFAOYSA-N -1 3 408.896 2.489 50 0 HEAAHM CCN(C(=O)CSc1nc2c(nc[n-]c2=O)n1C[C@@H]1CCCO1)c1ccccc1 ZINC000085704144 569007030 /nfs/dbraw/zinc/00/70/30/569007030.db2.gz CENMMAWPYSRNEX-HNNXBMFYSA-N -1 3 413.503 2.444 50 0 HEAAHM COc1ccccc1OCC[N-]S(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2 ZINC000015822191 569010749 /nfs/dbraw/zinc/01/07/49/569010749.db2.gz HXJQTBVDVRCANU-UHFFFAOYSA-N -1 3 412.851 2.037 50 0 HEAAHM COC(=O)c1cc(-c2ccc(S(=O)(=O)[N-]Cc3ccc4c(c3)OCO4)s2)on1 ZINC000015864630 569016649 /nfs/dbraw/zinc/01/66/49/569016649.db2.gz FDKMFFQJBCOIMP-UHFFFAOYSA-N -1 3 422.440 2.397 50 0 HEAAHM Cc1noc(C)c1S(=O)(=O)[N-]CCNc1cc(Nc2cc(C)ccn2)nc(C)n1 ZINC000090607978 569042149 /nfs/dbraw/zinc/04/21/49/569042149.db2.gz PQEJAUORCOMRPW-UHFFFAOYSA-N -1 3 417.495 2.227 50 0 HEAAHM Cc1ccccc1[N-]S(=O)(=O)c1ccc(OCC(=O)NC[C@@H]2CCCO2)cc1 ZINC000005050362 569071749 /nfs/dbraw/zinc/07/17/49/569071749.db2.gz ODXYEBNEWHBIAH-KRWDZBQOSA-N -1 3 404.488 2.470 50 0 HEAAHM O=C([N-]C1=NCCS1)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 ZINC000006852206 569154657 /nfs/dbraw/zinc/15/46/57/569154657.db2.gz ZCSJFEKVFBWNLH-UHFFFAOYSA-N -1 3 403.529 2.460 50 0 HEAAHM CC(=O)N[C@@H](CC(=O)OCC(=O)[N-]C(=O)c1cccs1)c1ccc(Cl)cc1 ZINC000036781954 569228077 /nfs/dbraw/zinc/22/80/77/569228077.db2.gz CWMYWCRGEFMOTK-AWEZNQCLSA-N -1 3 408.863 2.469 50 0 HEAAHM COc1c(O)cccc1[C@@H]1CC(c2ccccc2[N-]S(C)(=O)=O)=NN1C(C)=O ZINC000170618990 569248325 /nfs/dbraw/zinc/24/83/25/569248325.db2.gz ZYANEGHFAWCVIN-KRWDZBQOSA-N -1 3 403.460 2.470 50 0 HEAAHM CCOC(=O)C[C@@H](c1c[nH]nc1-c1ccc(F)cc1)c1oc(CO)cc(=O)c1[O-] ZINC000071288952 569252545 /nfs/dbraw/zinc/25/25/45/569252545.db2.gz ZZXYFMVRUTUXIX-AWEZNQCLSA-N -1 3 402.378 2.452 50 0 HEAAHM COc1ccc(-c2ccc(=O)n(CCC[N-]S(=O)(=O)c3cccs3)n2)cc1 ZINC000013798573 569257857 /nfs/dbraw/zinc/25/78/57/569257857.db2.gz FZAZLRHTGFUECH-UHFFFAOYSA-N -1 3 405.501 2.349 50 0 HEAAHM COC(=O)[C@]([O-])(c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1)C(F)(F)F ZINC000002071327 569277525 /nfs/dbraw/zinc/27/75/25/569277525.db2.gz QEXASPKBAFBENR-MRXNPFEDSA-N -1 3 403.378 2.435 50 0 HEAAHM COc1ccccc1-c1nc(NC(=O)C[C@H]2NC(=O)c3ccccc3NC2=O)n[n-]1 ZINC000252539618 569293235 /nfs/dbraw/zinc/29/32/35/569293235.db2.gz OEJZGBMUNHIHHG-CQSZACIVSA-N -1 3 406.402 2.209 50 0 HEAAHM CCOC(=O)c1c[nH]nc1S(=O)(=O)[N-]Cc1ccccc1CN1CCCCC1 ZINC000008725498 571108259 /nfs/dbraw/zinc/10/82/59/571108259.db2.gz OQYHWNVLCAUBQJ-UHFFFAOYSA-N -1 3 406.508 2.051 50 0 HEAAHM COc1ccc(F)cc1S(=O)(=O)[N-]CCn1nc(-c2cccs2)ccc1=O ZINC000008954894 571181091 /nfs/dbraw/zinc/18/10/91/571181091.db2.gz YFKXARKXMJIESQ-UHFFFAOYSA-N -1 3 409.464 2.098 50 0 HEAAHM C[C@H](OC(=O)Cn1[n-]c(=O)c2ccccc2c1=O)C(=O)Nc1ccc(F)cc1Cl ZINC000009032550 571212763 /nfs/dbraw/zinc/21/27/63/571212763.db2.gz NHPFHLKFLAXLFV-JTQLQIEISA-N -1 3 419.796 2.465 50 0 HEAAHM O=C(Cn1cc(Br)c(=O)[n-]c1=O)OCCSc1ccc(Cl)cc1 ZINC000009223120 571238449 /nfs/dbraw/zinc/23/84/49/571238449.db2.gz DJWOATNUKWBTBH-UHFFFAOYSA-N -1 3 419.684 2.288 50 0 HEAAHM Cc1ccc(C[N-]S(=O)(=O)c2ccc(CN3C(=O)c4cccnc4C3=O)s2)o1 ZINC000009274244 571244461 /nfs/dbraw/zinc/24/44/61/571244461.db2.gz GHQSBNBICULNOV-UHFFFAOYSA-N -1 3 417.468 2.319 50 0 HEAAHM O=C(OCc1nc2ccsc2c(=O)[n-]1)c1cccc(S(=O)(=O)N2CCCC2)c1 ZINC000009461590 571260538 /nfs/dbraw/zinc/26/05/38/571260538.db2.gz SQJIFNZNXVDXON-UHFFFAOYSA-N -1 3 419.484 2.126 50 0 HEAAHM COc1ccc(OC)c(CNC(=O)[C@H]([N-]S(=O)(=O)c2cccs2)C(C)C)c1 ZINC000009528460 571266235 /nfs/dbraw/zinc/26/62/35/571266235.db2.gz KAVFRUQLPGKZTQ-QGZVFWFLSA-N -1 3 412.533 2.385 50 0 HEAAHM CCOC(=O)c1cc(-c2ccc(S(=O)(=O)[N-]C[C@@H]3CCCN3CC)s2)on1 ZINC000009688933 571280182 /nfs/dbraw/zinc/28/01/82/571280182.db2.gz RMBKGYZQNPUCFZ-LBPRGKRZSA-N -1 3 413.521 2.342 50 0 HEAAHM CCOC(=O)c1cc(-c2ccc(S(=O)(=O)[N-]C[C@H]3CCCN3CC)s2)on1 ZINC000009688927 571280270 /nfs/dbraw/zinc/28/02/70/571280270.db2.gz RMBKGYZQNPUCFZ-GFCCVEGCSA-N -1 3 413.521 2.342 50 0 HEAAHM Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1[C@H]1CC(=O)Nc2c1c(=O)[n-]n2C(C)C ZINC000071279968 571290387 /nfs/dbraw/zinc/29/03/87/571290387.db2.gz APWBTURFBGMWTD-CHWSQXEVSA-N -1 3 407.496 2.054 50 0 HEAAHM O=S(=O)([N-]C[C@H](c1ccc(F)cc1)N1CCOCC1)c1ccc(F)cc1F ZINC000023977804 527226711 /nfs/dbraw/zinc/22/67/11/527226711.db2.gz UEEUODMOPSTXMT-QGZVFWFLSA-N -1 3 400.422 2.456 50 0 HEAAHM O=C([N-]n1ccc2c(nnc3c(-c4ccc(F)cc4)cnn32)c1=O)c1ccncc1 ZINC000040391514 527543659 /nfs/dbraw/zinc/54/36/59/527543659.db2.gz BXRJOSHODSBUGN-UHFFFAOYSA-N -1 3 401.361 2.024 50 0 HEAAHM Cc1ccc(C)c([N-]S(=O)(=O)c2ccc(OCC(=O)N3CCOCC3)cc2)c1 ZINC000001073259 557171225 /nfs/dbraw/zinc/17/12/25/557171225.db2.gz ADKPIDZZDYQITM-UHFFFAOYSA-N -1 3 404.488 2.342 50 0 HEAAHM COc1ccccc1-c1nnc([N-]C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)o1 ZINC000002723452 557748551 /nfs/dbraw/zinc/74/85/51/557748551.db2.gz ZAPZVLIJPBBDTM-UHFFFAOYSA-N -1 3 402.432 2.248 50 0 HEAAHM CCCCN(C)CCNC(=O)CCCn1c(=O)c2cc3c(cc2[n-]c1=S)OCO3 ZINC000002974459 557776005 /nfs/dbraw/zinc/77/60/05/557776005.db2.gz NDJCFFUORJCKLT-UHFFFAOYSA-N -1 3 420.535 2.416 50 0 HEAAHM CCc1ccc(S(=O)(=O)N2CCC([N-]S(=O)(=O)c3cccs3)CC2)cc1 ZINC000010680471 558349525 /nfs/dbraw/zinc/34/95/25/558349525.db2.gz QHVHLDAOQJRWCQ-UHFFFAOYSA-N -1 3 414.574 2.442 50 0 HEAAHM COc1cc2c(cc1OC)[C@H](c1c(=O)[nH]c(=O)n(-c3ccc(C)cc3C)c1[O-])NCC2 ZINC000020533247 558384136 /nfs/dbraw/zinc/38/41/36/558384136.db2.gz SHSOUYZVUUPBJJ-HXUWFJFHSA-N -1 3 423.469 2.101 50 0 HEAAHM CS(=O)(=O)[N-]c1cccc(C(=O)OCC(=O)NCC2(c3ccccc3)CCC2)c1 ZINC000023627275 558564031 /nfs/dbraw/zinc/56/40/31/558564031.db2.gz OFLBIIQPEZSRKB-UHFFFAOYSA-N -1 3 416.499 2.453 50 0 HEAAHM Cc1ccc(-c2csc3[n-]c(CN4CCN(S(C)(=O)=O)CC4)nc(=O)c23)s1 ZINC000023873027 558578963 /nfs/dbraw/zinc/57/89/63/558578963.db2.gz QVQLZPVVWJWSLJ-UHFFFAOYSA-N -1 3 424.573 2.099 50 0 HEAAHM O=C([N-]c1nnc([C@@H]2CCCO2)o1)c1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000010970504 558622028 /nfs/dbraw/zinc/62/20/28/558622028.db2.gz AWWCWBJMAYDYQE-HNNXBMFYSA-N -1 3 406.464 2.348 50 0 HEAAHM Cc1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc3c(c2)OCCO3)c([O-])c1 ZINC000014248023 558648770 /nfs/dbraw/zinc/64/87/70/558648770.db2.gz YHUNBSWYHYCLHC-INIZCTEOSA-N -1 3 418.471 2.264 50 0 HEAAHM CNC(=O)CN1c2ccccc2C(=O)N(C)[C@@H]1c1ccc([O-])c(Br)c1 ZINC000028924237 558707515 /nfs/dbraw/zinc/70/75/15/558707515.db2.gz OMKBPJZHMOFECD-KRWDZBQOSA-N -1 3 404.264 2.492 50 0 HEAAHM O=S(=O)([N-]C[C@@H]1CCCN(S(=O)(=O)c2ccsc2)C1)c1cccs1 ZINC000015065860 558708626 /nfs/dbraw/zinc/70/86/26/558708626.db2.gz UAIMQQABFRBESC-LBPRGKRZSA-N -1 3 406.576 2.189 50 0 HEAAHM CC(C)CNC(=O)c1ccc(N2CCNCC2)c([N-]S(=O)(=O)c2cccs2)c1 ZINC000033034323 558858489 /nfs/dbraw/zinc/85/84/89/558858489.db2.gz YDXVGQIEVFTEQP-UHFFFAOYSA-N -1 3 422.576 2.344 50 0 HEAAHM O=C(C[N-]S(=O)(=O)c1cccs1)N(Cc1ccsc1)C[C@H]1CCCO1 ZINC000055385113 558880575 /nfs/dbraw/zinc/88/05/75/558880575.db2.gz PIYGEMGUTFTCFV-CQSZACIVSA-N -1 3 400.547 2.296 50 0 HEAAHM COC(=O)c1ccc(Cl)c(S(=O)(=O)[N-][C@@H](Cn2cncn2)c2ccccc2)c1 ZINC000058279499 558916247 /nfs/dbraw/zinc/91/62/47/558916247.db2.gz LFAXXGXUFDBUKC-INIZCTEOSA-N -1 3 420.878 2.438 50 0 HEAAHM O=C(NC1CCN(C(=O)c2ccccc2[O-])CC1)[C@H]1CC(=O)N(Cc2ccccc2)C1 ZINC000058405520 558924393 /nfs/dbraw/zinc/92/43/93/558924393.db2.gz HICXFLNISWONJI-SFHVURJKSA-N -1 3 421.497 2.162 50 0 HEAAHM O=C([O-])[C@@H](CC(=O)Nc1ccc2cc[nH]c2c1)CN1CCN(c2ccccn2)CC1 ZINC000072404179 558970464 /nfs/dbraw/zinc/97/04/64/558970464.db2.gz SDBMSGCOSCJDDU-KRWDZBQOSA-N -1 3 407.474 2.415 50 0 HEAAHM Cc1c([O-])ccc2c(COC(=O)CCN3C(=O)[C@H]4CC=CC[C@@H]4C3=O)cc(=O)oc12 ZINC000096797762 558985287 /nfs/dbraw/zinc/98/52/87/558985287.db2.gz OSCCBKSNYZMFHW-HOTGVXAUSA-N -1 3 411.410 2.192 50 0 HEAAHM CC[C@H]1C(=O)NCCN1C(=O)c1cnc(Cc2c(Cl)cccc2Cl)[n-]c1=O ZINC000091452288 559071722 /nfs/dbraw/zinc/07/17/22/559071722.db2.gz STZZKZIABUBZLG-AWEZNQCLSA-N -1 3 409.273 2.018 50 0 HEAAHM CCc1ccccc1[N-]S(=O)(=O)c1ccc(N2C(=O)[C@H](C)CS2(=O)=O)cc1 ZINC000011858183 559262870 /nfs/dbraw/zinc/26/28/70/559262870.db2.gz QVNZJOHBWZRRQA-CYBMUJFWSA-N -1 3 408.501 2.362 50 0 HEAAHM Cc1ccc([N-]S(=O)(=O)c2cc(N3C(=O)CCS3(=O)=O)ccc2C)c(C)c1 ZINC000011858266 559262955 /nfs/dbraw/zinc/26/29/55/559262955.db2.gz KBEDFNHIYZPPKU-UHFFFAOYSA-N -1 3 408.501 2.479 50 0 HEAAHM Cc1cccc([N-]S(=O)(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2C)c1C ZINC000011904078 559265904 /nfs/dbraw/zinc/26/59/04/559265904.db2.gz XJVWLLBMSAQOPU-UHFFFAOYSA-N -1 3 408.501 2.479 50 0 HEAAHM CCc1cccc(C)c1[N-]S(=O)(=O)c1ccc(N2C(=O)CCS2(=O)=O)cc1 ZINC000011906353 559266594 /nfs/dbraw/zinc/26/65/94/559266594.db2.gz YKOFXZPCDZAPKA-UHFFFAOYSA-N -1 3 408.501 2.425 50 0 HEAAHM COc1ccccc1-c1nc(NC(=O)CCCC[C@@H]2SC[C@H]3NC(=O)N[C@H]23)n[n-]1 ZINC000206236051 560554774 /nfs/dbraw/zinc/55/47/74/560554774.db2.gz KRGCMDCVCIJSPC-INWMFGNUSA-N -1 3 416.507 2.145 50 0 HEAAHM COc1ccc([C@@H](O)C[N-]S(=O)(=O)c2cc(Cl)ccc2OC)cc1OC ZINC000211088629 560894743 /nfs/dbraw/zinc/89/47/43/560894743.db2.gz BFWYMQNHKFKJNC-ZDUSSCGKSA-N -1 3 401.868 2.378 50 0 HEAAHM CCCOC(=O)c1ccc(S(=O)(=O)[N-]c2ccnc(OCCN(C)C)c2)cc1 ZINC000095447990 568612402 /nfs/dbraw/zinc/61/24/02/568612402.db2.gz AQDLJSZTHNTXNJ-UHFFFAOYSA-N -1 3 407.492 2.390 50 0 HEAAHM COc1ccc2[nH]c3c(c2c1)CCN[C@H]3c1c([O-])[nH]c(=O)n(-c2ccc(C)cc2)c1=O ZINC000020611384 568637090 /nfs/dbraw/zinc/63/70/90/568637090.db2.gz SPSZQGMODAWVQN-FQEVSTJZSA-N -1 3 418.453 2.265 50 0 biogenic HEAAHM COc1ccc2[nH]c3c(c2c1)CCN[C@H]3c1c(=O)[nH]c(=O)n(-c2ccc(C)cc2)c1[O-] ZINC000020611384 568637094 /nfs/dbraw/zinc/63/70/94/568637094.db2.gz SPSZQGMODAWVQN-FQEVSTJZSA-N -1 3 418.453 2.265 50 0 biogenic HEAAHM CCN1CCN(c2ccccc2[N-]S(=O)(=O)c2ccc(C(=O)OC)cc2)CC1 ZINC000021890277 568759092 /nfs/dbraw/zinc/75/90/92/568759092.db2.gz NFTWBWCNDJWOLD-UHFFFAOYSA-N -1 3 403.504 2.416 50 0 HEAAHM O=C(NC[C@@H]1CCCO1)C(=C([O-])c1ccc(Br)cc1)n1ccccc1=O ZINC000012469275 568838071 /nfs/dbraw/zinc/83/80/71/568838071.db2.gz FXJXOFBLDIFFGX-DOTOQJQBSA-N -1 3 419.275 2.330 50 0 HEAAHM CCOC(=O)c1c(C)c(C(=O)NC)sc1NC(=O)COC(=O)c1ccc([O-])cc1 ZINC000003438761 568903196 /nfs/dbraw/zinc/90/31/96/568903196.db2.gz SALXPNONQQMHPW-UHFFFAOYSA-N -1 3 420.443 2.094 50 0 HEAAHM O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]Cc2ccccc2)c1)NC1CC1 ZINC000003481993 568908507 /nfs/dbraw/zinc/90/85/07/568908507.db2.gz VKIJKESHDUOKKW-UHFFFAOYSA-N -1 3 422.890 2.254 50 0 HEAAHM CC(C)C[N-]S(=O)(=O)c1cc(C(=O)O[C@@H]2CCOC2=O)c(Cl)cc1Cl ZINC000003482069 568908520 /nfs/dbraw/zinc/90/85/20/568908520.db2.gz JCXAMSPSFQNKKZ-GFCCVEGCSA-N -1 3 410.275 2.400 50 0 HEAAHM C[C@@H]([N-]S(=O)(=O)c1ccccc1F)C(=O)N[C@@H](c1nccn1C)c1ccccc1 ZINC000012740974 568929110 /nfs/dbraw/zinc/92/91/10/568929110.db2.gz HBEMKLJCHAXGGX-RDTXWAMCSA-N -1 3 416.478 2.132 50 0 HEAAHM CC(=O)[N-]C1=NN(C(C)=O)[C@]2(S1)c1ccccc1N(CCc1ccccc1)C2=O ZINC000001424524 568938997 /nfs/dbraw/zinc/93/89/97/568938997.db2.gz PONOVHJSZCAELA-NRFANRHFSA-N -1 3 408.483 2.431 50 0 HEAAHM C[C@@H]([N-]S(=O)(=O)c1ccccc1C(F)(F)F)C(=O)Nc1ccc(C(N)=O)cc1 ZINC000012753115 568941480 /nfs/dbraw/zinc/94/14/80/568941480.db2.gz RSNXEHNVUPDPJD-SNVBAGLBSA-N -1 3 415.393 2.110 50 0 HEAAHM O=C(CCn1[n-]c(=O)c2ccccc2c1=O)N1CCC[C@H]1c1ccc2c(c1)OCCO2 ZINC000008135615 568976980 /nfs/dbraw/zinc/97/69/80/568976980.db2.gz NYNHWKQFFMLGOV-SFHVURJKSA-N -1 3 421.453 2.215 50 0 HEAAHM CC(C)CN(C(=O)CSc1n[n-]c(-c2cccs2)n1)[C@H]1CCS(=O)(=O)C1 ZINC000006561504 569066136 /nfs/dbraw/zinc/06/61/36/569066136.db2.gz YZRGWHCWAHGSBC-LBPRGKRZSA-N -1 3 414.578 2.297 50 0 HEAAHM COc1cccc(CN2CCC[C@@]3(CCN(C(=O)c4c[nH]c(=O)cc4[O-])C3)C2=O)c1 ZINC000426360039 569072529 /nfs/dbraw/zinc/07/25/29/569072529.db2.gz COPGKPJXVAUBJU-QFIPXVFZSA-N -1 3 411.458 2.156 50 0 HEAAHM CSCC[C@@H]([N-]S(=O)(=O)c1cccc2nonc21)c1nnc2ccccn21 ZINC000036357126 569148824 /nfs/dbraw/zinc/14/88/24/569148824.db2.gz YGDNGOTYFWRGAV-GFCCVEGCSA-N -1 3 404.477 2.038 50 0 HEAAHM COc1ccc(NC(=O)c2nnc(C[N-]S(=O)(=O)Cc3ccccc3)s2)cc1 ZINC000064991626 569149081 /nfs/dbraw/zinc/14/90/81/569149081.db2.gz ZNHRDXXEMYPMFZ-UHFFFAOYSA-N -1 3 418.500 2.419 50 0 HEAAHM CC[C@H](C)[N-]S(=O)(=O)c1cc2c(cc1Cl)N(Cc1noc(C)n1)C(=O)CO2 ZINC000065022375 569154522 /nfs/dbraw/zinc/15/45/22/569154522.db2.gz ZQIZBANHYDQQDO-VIFPVBQESA-N -1 3 414.871 2.034 50 0 HEAAHM Cc1ccc(C[N-]S(=O)(=O)c2cc(-c3nnc(C(=O)N4CCCC4)o3)cs2)o1 ZINC000065098865 569176927 /nfs/dbraw/zinc/17/69/27/569176927.db2.gz SUOKPLFDDTVUAQ-UHFFFAOYSA-N -1 3 422.488 2.414 50 0 HEAAHM CN(C(=O)CSc1nnc([N-]c2ccccc2F)s1)[C@@H]1CCS(=O)(=O)C1 ZINC000007141449 569226209 /nfs/dbraw/zinc/22/62/09/569226209.db2.gz DDNZAZOKIPFFAG-SNVBAGLBSA-N -1 3 416.525 2.158 50 0 HEAAHM CCOC(=O)C[C@@H](c1c[nH]nc1-c1ccc(OC)cc1)c1oc(CO)cc(=O)c1[O-] ZINC000071284337 569252090 /nfs/dbraw/zinc/25/20/90/569252090.db2.gz SVFDEZMEHUIHEA-HNNXBMFYSA-N -1 3 414.414 2.322 50 0 HEAAHM CNC(=O)NC(=O)[C@H](C)Sc1nc2c(cnn2-c2cccc(Cl)c2)c(=O)[n-]1 ZINC000012911415 569404889 /nfs/dbraw/zinc/40/48/89/569404889.db2.gz IDSVBOWLLVRUIS-QMMMGPOBSA-N -1 3 406.855 2.111 50 0 HEAAHM CCCN1CCc2nc(SCC(=O)Nc3ccc(C(=O)OC)cc3)[n-]c(=O)c2C1 ZINC000067291846 571068043 /nfs/dbraw/zinc/06/80/43/571068043.db2.gz JYITWYJRZYABGH-UHFFFAOYSA-N -1 3 416.503 2.468 50 0 HEAAHM CCCN1CCc2nc(SCC(=O)NCc3ccc4c(c3)OCO4)[n-]c(=O)c2C1 ZINC000067291855 571068389 /nfs/dbraw/zinc/06/83/89/571068389.db2.gz FJEQLCBBAATUDU-UHFFFAOYSA-N -1 3 416.503 2.088 50 0 HEAAHM COC(=O)[C@@H](c1ccccc1Cl)N1CCN(C(=O)c2ccc3n[n-]nc3c2)CC1 ZINC000040033893 571141150 /nfs/dbraw/zinc/14/11/50/571141150.db2.gz SUSBIAKGAXRWOH-GOSISDBHSA-N -1 3 413.865 2.283 50 0 HEAAHM CC(C)[C@H](NC(=O)c1cccs1)C(=O)Nc1cccc([C@@]2(C)NC(=O)[N-]C2=O)c1 ZINC000040117809 571174771 /nfs/dbraw/zinc/17/47/71/571174771.db2.gz KTDWBZRGCLOPCC-MGPUTAFESA-N -1 3 414.487 2.196 50 0 HEAAHM COc1ccccc1[C@@H]1CC(c2ccccc2[N-]S(C)(=O)=O)=NN1S(C)(=O)=O ZINC000009060586 571217421 /nfs/dbraw/zinc/21/74/21/571217421.db2.gz MUNCKACQWPRYRB-KRWDZBQOSA-N -1 3 423.516 2.177 50 0 HEAAHM COc1ccc([O-])c(C(=O)N2CCCN(S(=O)(=O)c3ccc(C)cc3)CC2)c1 ZINC000009217749 571237757 /nfs/dbraw/zinc/23/77/57/571237757.db2.gz OWTGLBCOFRIPFR-UHFFFAOYSA-N -1 3 404.488 2.246 50 0 HEAAHM COc1ccc([C@@H]2CC(c3ccccc3[N-]S(C)(=O)=O)=NN2S(C)(=O)=O)cc1 ZINC000009517139 571265255 /nfs/dbraw/zinc/26/52/55/571265255.db2.gz XGCFIEBKBJONEX-SFHVURJKSA-N -1 3 423.516 2.177 50 0 HEAAHM O=C(c1ccc2c(=O)[nH][n-]c(=O)c2c1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000009671041 571278665 /nfs/dbraw/zinc/27/86/65/571278665.db2.gz XDDRLRBNCIBUOW-UHFFFAOYSA-N -1 3 418.375 2.198 50 0 HEAAHM O=C(c1ccc2c(=O)[n-][nH]c(=O)c2c1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000009671041 571278667 /nfs/dbraw/zinc/27/86/67/571278667.db2.gz XDDRLRBNCIBUOW-UHFFFAOYSA-N -1 3 418.375 2.198 50 0 HEAAHM CC(C)[C@@H]([N-]S(=O)(=O)c1cccs1)C(=O)NCCc1ccc2c(c1)OCCO2 ZINC000009778296 571285044 /nfs/dbraw/zinc/28/50/44/571285044.db2.gz DWBLCZVXTCGICN-GOSISDBHSA-N -1 3 424.544 2.181 50 0 HEAAHM CCN1CCOc2ccc([N-]S(=O)(=O)c3ccc(NC(C)=O)cc3)cc2C1=O ZINC000009828192 571286763 /nfs/dbraw/zinc/28/67/63/571286763.db2.gz RIAWWOSLDFIRNN-UHFFFAOYSA-N -1 3 403.460 2.300 50 0 HEAAHM COc1ccc(N2C(=O)[N-]C(=O)[C@]3(Cc4ccccc4N4CCN(C)C[C@H]43)C2=O)cc1 ZINC000008995909 132334809 /nfs/dbraw/zinc/33/48/09/132334809.db2.gz XGMSQGKASJXCND-WMZHIEFXSA-N -1 3 420.469 2.481 50 0 HEAAHM C[C@H](OC(=O)c1ccc2c(c1)CCC(=O)N2)C(=O)c1ccc([N-]S(C)(=O)=O)cc1 ZINC000032841145 525892362 /nfs/dbraw/zinc/89/23/62/525892362.db2.gz LEJAGWFRQAEENC-LBPRGKRZSA-N -1 3 416.455 2.371 50 0 HEAAHM Cc1nn(C)c(C)c1NC(=O)c1cc(C2CC2)nc2c1c(=O)[n-]c(=O)n2CC(C)C ZINC000032455793 527651303 /nfs/dbraw/zinc/65/13/03/527651303.db2.gz OJMOLLAMLGWMTH-UHFFFAOYSA-N -1 3 410.478 2.221 50 0 HEAAHM COc1ccccc1[C@H](c1sc2nc(C)nn2c1[O-])N1CCC(C(N)=O)CC1 ZINC000022627585 557113615 /nfs/dbraw/zinc/11/36/15/557113615.db2.gz TUCYVFYGJLJDJH-OAHLLOKOSA-N -1 3 401.492 2.100 50 0 HEAAHM O=C(COC(=O)[C@H]1CC(=O)N([N-]C(=O)c2ccccc2Cl)C1)c1ccccc1 ZINC000004555504 557567463 /nfs/dbraw/zinc/56/74/63/557567463.db2.gz FVABHHPUNZRNFN-AWEZNQCLSA-N -1 3 400.818 2.259 50 0 HEAAHM CC[C@H](OC(=O)c1sccc1S(=O)(=O)[N-]C1CC1)C(=O)Nc1cc(C)on1 ZINC000010568476 557681963 /nfs/dbraw/zinc/68/19/63/557681963.db2.gz BULJSVGFLLLPGS-NSHDSACASA-N -1 3 413.477 2.059 50 0 HEAAHM CCn1c(CN2CCOCC2)nnc1SCC(=O)Nc1cc(Cl)ccc1[O-] ZINC000019851927 558295885 /nfs/dbraw/zinc/29/58/85/558295885.db2.gz DKNGKHOOAKNVQR-UHFFFAOYSA-N -1 3 411.915 2.220 50 0 HEAAHM O=S(=O)([N-]C1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1)c1cccs1 ZINC000010680074 558349156 /nfs/dbraw/zinc/34/91/56/558349156.db2.gz ZLCYMEUZECDMLI-UHFFFAOYSA-N -1 3 422.500 2.158 50 0 HEAAHM Cn1c(CNC(=O)c2ccccc2SC[C@@]2(C)NC(=O)[N-]C2=O)nc2ccccc21 ZINC000012628412 558440807 /nfs/dbraw/zinc/44/08/07/558440807.db2.gz PCXIAVFKYWGWIT-OAQYLSRUSA-N -1 3 423.498 2.194 50 0 HEAAHM Cc1c([O-])ccc2c(CSc3nnc(C4CC4)n3CCC(N)=O)cc(=O)oc12 ZINC000022749353 558507356 /nfs/dbraw/zinc/50/73/56/558507356.db2.gz GXULUIXNWKZZAK-UHFFFAOYSA-N -1 3 400.460 2.444 50 0 HEAAHM COC(=O)[C@@H](CC(C)C)NC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]C2CC2)c1 ZINC000024725887 558609108 /nfs/dbraw/zinc/60/91/08/558609108.db2.gz YJAZNKSGMRKNQZ-CQSZACIVSA-N -1 3 402.900 2.098 50 0 HEAAHM CC(=O)c1sc2[n-]c(CN3CCN(C(=O)c4ccccc4)CC3)nc(=O)c2c1C ZINC000025562641 558643793 /nfs/dbraw/zinc/64/37/93/558643793.db2.gz LMJDYHXZDULDGZ-UHFFFAOYSA-N -1 3 410.499 2.454 50 0 HEAAHM Cc1cc(N2CCN(C)CC2)ccc1[N-]S(=O)(=O)c1ccc2c(c1)OCCO2 ZINC000025784922 558650375 /nfs/dbraw/zinc/65/03/75/558650375.db2.gz JRUPAYMUOJZFSI-UHFFFAOYSA-N -1 3 403.504 2.319 50 0 HEAAHM CC(C)NC(=O)c1cccc(-c2noc(C[N-]S(=O)(=O)c3ccccc3)n2)c1 ZINC000032996594 558811040 /nfs/dbraw/zinc/81/10/40/558811040.db2.gz FPONUUIFHPPLQJ-UHFFFAOYSA-N -1 3 400.460 2.353 50 0 HEAAHM Cc1nc(N2CCN(C)CC2)ncc1-c1cc(=O)[n-]c(N2c3ccccc3C[C@@H]2C)n1 ZINC000039383768 558820608 /nfs/dbraw/zinc/82/06/08/558820608.db2.gz RTUHESIWASVTFY-HNNXBMFYSA-N -1 3 417.517 2.370 50 0 HEAAHM CS(=O)(=O)N1CCC(c2nnc(C(=O)[N-]c3ccc(F)cc3F)s2)CC1 ZINC000033114186 558875858 /nfs/dbraw/zinc/87/58/58/558875858.db2.gz XHJVTXRMWWZZPB-UHFFFAOYSA-N -1 3 402.448 2.208 50 0 HEAAHM CC(C)NC(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1N1CCNCC1 ZINC000033121090 558878605 /nfs/dbraw/zinc/87/86/05/558878605.db2.gz LFMHJJABDYNCCY-UHFFFAOYSA-N -1 3 408.549 2.097 50 0 HEAAHM COc1ccccc1OCC(=O)N1CCC([N-]S(=O)(=O)c2cccs2)CC1 ZINC000011450712 559076660 /nfs/dbraw/zinc/07/66/60/559076660.db2.gz UKFNQGFACRLUFY-UHFFFAOYSA-N -1 3 410.517 2.105 50 0 HEAAHM O=C([O-])c1ccc(N2C(=O)C[C@H](NC3CCN(Cc4ccccc4)CC3)C2=O)cc1 ZINC000105631533 559162937 /nfs/dbraw/zinc/16/29/37/559162937.db2.gz ATFHLEFAUSFCHV-FQEVSTJZSA-N -1 3 407.470 2.271 50 0 HEAAHM COCCN1CCCN(C(=O)c2c([O-])cnc3c(Br)cccc32)CC1 ZINC000328593835 559166970 /nfs/dbraw/zinc/16/69/70/559166970.db2.gz PUHMBCGOCOHGOX-UHFFFAOYSA-N -1 3 408.296 2.497 50 0 HEAAHM O=S(=O)([N-]CCOc1ccc2nnc(-c3cccc(F)c3)n2n1)c1cccs1 ZINC000011694558 559188235 /nfs/dbraw/zinc/18/82/35/559188235.db2.gz JLWPQJNZDGYDCJ-UHFFFAOYSA-N -1 3 419.463 2.349 50 0 HEAAHM Cc1cc(C)c([N-]S(=O)(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2)c(C)c1 ZINC000011858075 559262625 /nfs/dbraw/zinc/26/26/25/559262625.db2.gz FSAPKHYFQMUYRJ-UHFFFAOYSA-N -1 3 408.501 2.479 50 0 HEAAHM COc1ccc(C)c([N-]S(=O)(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2C)c1 ZINC000011858092 559262706 /nfs/dbraw/zinc/26/27/06/559262706.db2.gz AOIVBXXIUZPSPI-UHFFFAOYSA-N -1 3 424.500 2.179 50 0 HEAAHM Cc1ccc([N-]S(=O)(=O)c2ccc(N3C(=O)[C@H](C)CS3(=O)=O)cc2)c(C)c1 ZINC000011858175 559262825 /nfs/dbraw/zinc/26/28/25/559262825.db2.gz SUYUYUVBDCQOJV-CQSZACIVSA-N -1 3 408.501 2.417 50 0 HEAAHM CCOC(=O)c1c(C)nc(=O)[n-]c1SCC(=O)Nc1cc(OC)cc(OC)c1 ZINC000005251681 560551468 /nfs/dbraw/zinc/55/14/68/560551468.db2.gz AVHYPEGNMMHOPA-UHFFFAOYSA-N -1 3 407.448 2.003 50 0 HEAAHM C[C@H](OC(=O)CC[N-]S(=O)(=O)c1cccs1)C(=O)N1[C@H](C)CCC[C@@H]1C ZINC000104096608 560848149 /nfs/dbraw/zinc/84/81/49/560848149.db2.gz DRBAUQFPKVEDHV-MJBXVCDLSA-N -1 3 402.538 2.138 50 0 HEAAHM COc1ccc2c(c1OC)C(=O)O[C@H]2CC(=O)Nc1ccc(CCc2nnn[n-]2)cc1 ZINC000218460336 568480697 /nfs/dbraw/zinc/48/06/97/568480697.db2.gz FFNAGFDPKUDYFQ-INIZCTEOSA-N -1 3 423.429 2.242 50 0 HEAAHM COc1ccc2c(c1OC)C(=O)O[C@H]2CC(=O)Nc1ccc(CCc2nn[n-]n2)cc1 ZINC000218460336 568480698 /nfs/dbraw/zinc/48/06/98/568480698.db2.gz FFNAGFDPKUDYFQ-INIZCTEOSA-N -1 3 423.429 2.242 50 0 HEAAHM COc1cc2c(cc1OC)[C@H](c1c(=O)[nH]c(=O)n(-c3ccc(C)c(C)c3)c1[O-])NCC2 ZINC000020410507 568605270 /nfs/dbraw/zinc/60/52/70/568605270.db2.gz BLJQLNMFTUTWAG-HXUWFJFHSA-N -1 3 423.469 2.101 50 0 biogenic HEAAHM CC[C@]1(C)NC(=O)N([N-]S(=O)(=O)Cc2ccc(Cl)cc2Br)C1=O ZINC000225657216 568660754 /nfs/dbraw/zinc/66/07/54/568660754.db2.gz RAGVKJGXWMLITP-ZDUSSCGKSA-N -1 3 424.704 2.157 50 0 HEAAHM CS(=O)(=O)[N-]c1c[nH]nc1[C@H]1CCCN(Cc2cn3cc(Cl)ccc3n2)C1 ZINC000096000021 568680939 /nfs/dbraw/zinc/68/09/39/568680939.db2.gz WOECBBSTVCBLHJ-LBPRGKRZSA-N -1 3 408.915 2.462 50 0 HEAAHM O=C(Nc1ccc2c(c1)OCO2)N1C[C@H]2C[C@@H]1[C@@H]([N-]S(=O)(=O)c1cccs1)C2 ZINC000096095765 568688542 /nfs/dbraw/zinc/68/85/42/568688542.db2.gz QHLJSCLHIOMPCS-KWCYVHTRSA-N -1 3 421.500 2.450 50 0 HEAAHM COc1cc(OC)c([C@H]2SC([N-]C(C)=O)=NN2C(C)=O)cc1Br ZINC000002461346 568772505 /nfs/dbraw/zinc/77/25/05/568772505.db2.gz JMSCJMTYUTURRC-CYBMUJFWSA-N -1 3 402.270 2.467 50 0 HEAAHM COc1ccc(S(=O)(=O)N[C@H](Cn2c([O-])coc2=O)c2ccccc2)cc1Cl ZINC000217982496 568922012 /nfs/dbraw/zinc/92/20/12/568922012.db2.gz ZAQIJXOSTHYTAN-OAHLLOKOSA-N -1 3 424.862 2.347 50 0 HEAAHM C[C@H]([N-]S(=O)(=O)c1ccccc1C(F)(F)F)C(=O)Nc1ccc(C(N)=O)cc1 ZINC000012753119 568942301 /nfs/dbraw/zinc/94/23/01/568942301.db2.gz RSNXEHNVUPDPJD-JTQLQIEISA-N -1 3 415.393 2.110 50 0 HEAAHM O=C(Cn1[n-]c(=O)c2ccccc2c1=O)OCc1c(F)c(F)c(F)c(F)c1F ZINC000004278466 568958342 /nfs/dbraw/zinc/95/83/42/568958342.db2.gz FTNQUQPGKURPGT-UHFFFAOYSA-N -1 3 400.259 2.129 50 0 HEAAHM C[C@@H](OC(=O)CC[N-]S(=O)(=O)c1ccc(F)c(F)c1)C(=O)NC1CCCCC1 ZINC000012795287 568975349 /nfs/dbraw/zinc/97/53/49/568975349.db2.gz AVVHJXWCWXYOBK-GFCCVEGCSA-N -1 3 418.462 2.014 50 0 HEAAHM COc1ccc(N2C(=O)C[C@H](N3CCC(C(=O)Nc4ccccc4[O-])CC3)C2=O)cc1 ZINC000012939895 569028224 /nfs/dbraw/zinc/02/82/24/569028224.db2.gz YBAWIYWNNRJJJU-IBGZPJMESA-N -1 3 423.469 2.383 50 0 HEAAHM COc1nc(C[N-]S(=O)(=O)c2ccc3c(c2)CCCC3)nc(N2CCCCC2)n1 ZINC000575607769 569032215 /nfs/dbraw/zinc/03/22/15/569032215.db2.gz QHZKMOCCTJPVJT-UHFFFAOYSA-N -1 3 417.535 2.228 50 0 HEAAHM Cc1nc(CN2C(=O)COc3ccc(S(=O)(=O)[N-]c4ccc(C)cc4)cc32)no1 ZINC000064450616 569062629 /nfs/dbraw/zinc/06/26/29/569062629.db2.gz DKTKMZQMGAICQT-UHFFFAOYSA-N -1 3 414.443 2.413 50 0 HEAAHM COCCN1CCn2cc(S(=O)(=O)[N-]c3ccc(Cl)cc3F)cc2C1=O ZINC000065254856 569207477 /nfs/dbraw/zinc/20/74/77/569207477.db2.gz WYRWSKKRTRONMA-UHFFFAOYSA-N -1 3 401.847 2.184 50 0 HEAAHM Cc1cc(=NC(=O)CCCc2c[nH]c3ccccc23)n([C@H]2CCS(=O)(=O)C2)[n-]1 ZINC000334159398 571050379 /nfs/dbraw/zinc/05/03/79/571050379.db2.gz YSCKUIAMJPGZBC-INIZCTEOSA-N -1 3 400.504 2.416 50 0 HEAAHM COc1cc(C=c2sc(=CC(=O)C(C)(C)C)[nH]c2=O)cc(Br)c1[O-] ZINC000245285984 571223178 /nfs/dbraw/zinc/22/31/78/571223178.db2.gz ZXENNBXCXFVXRC-UHFFFAOYSA-N -1 3 412.305 2.138 50 0 HEAAHM Cc1ccc(N2C(=O)N(CC(=O)c3ccc([N-]S(C)(=O)=O)cc3)C(=O)[C@H]2C)cc1 ZINC000009367426 571252292 /nfs/dbraw/zinc/25/22/92/571252292.db2.gz DJQSCTNIHRBODQ-CQSZACIVSA-N -1 3 415.471 2.407 50 0 HEAAHM CCCn1c(=O)[n-]c(=O)c2c3c(cnc21)C(=O)C[C@H](c1ccc(OC)c(OC)c1)C3 ZINC000019821237 521614146 /nfs/dbraw/zinc/61/41/46/521614146.db2.gz YBMSZSZFWOMRLY-CYBMUJFWSA-N -1 3 409.442 2.425 50 0 HEAAHM O=S(=O)(Cc1ccccc1)[N-]c1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1 ZINC000001049155 557158493 /nfs/dbraw/zinc/15/84/93/557158493.db2.gz SRRYGOWTWAOASC-QGZVFWFLSA-N -1 3 410.517 2.086 50 0 HEAAHM COc1ccc2c(c1)[C@]1(SC([N-]C(C)=O)=NN1C(C)=O)C(=O)N2Cc1ccccc1 ZINC000001077957 557174658 /nfs/dbraw/zinc/17/46/58/557174658.db2.gz BSYZRYZAFUYCSA-NRFANRHFSA-N -1 3 424.482 2.397 50 0 HEAAHM C[C@H](NC(=O)COC(=O)c1sccc1S(=O)(=O)[N-]C1CC1)c1cccs1 ZINC000010566293 557681451 /nfs/dbraw/zinc/68/14/51/557681451.db2.gz XFPIHMIILTUROT-JTQLQIEISA-N -1 3 414.530 2.285 50 0 HEAAHM COc1cc(S(=O)(=O)[N-]CCCn2ccnc2)c(OC)cc1Br ZINC000007425018 557741285 /nfs/dbraw/zinc/74/12/85/557741285.db2.gz MQVOHMCNKWURCR-UHFFFAOYSA-N -1 3 404.286 2.031 50 0 HEAAHM O=C(Cc1n[nH]c(=O)[n-]1)N1CCC([C@H]2CCN(Cc3ccc(Cl)cc3)C2)CC1 ZINC000020352052 558356885 /nfs/dbraw/zinc/35/68/85/558356885.db2.gz CDPWCPFOJKPIRF-INIZCTEOSA-N -1 3 403.914 2.055 50 0 HEAAHM C[C@H](OC(=O)c1cccc([N-]S(C)(=O)=O)c1)C(=O)N1CCc2ccccc2C1 ZINC000021249595 558434401 /nfs/dbraw/zinc/43/44/01/558434401.db2.gz ABZABKJDKZZARL-AWEZNQCLSA-N -1 3 402.472 2.188 50 0 HEAAHM CC(C)[C@@H]([N-]S(=O)(=O)c1cccs1)C(=O)N1CCN(c2ccccc2O)CC1 ZINC000021873614 558453246 /nfs/dbraw/zinc/45/32/46/558453246.db2.gz MDIISYVGYPQLJM-GOSISDBHSA-N -1 3 423.560 2.105 50 0 HEAAHM CCCNC(=O)[C@@H](Cc1ccccc1)[N-]S(=O)(=O)c1cccc2nsnc21 ZINC000004434549 558556662 /nfs/dbraw/zinc/55/66/62/558556662.db2.gz MTMNZHDVMGCZCU-OAHLLOKOSA-N -1 3 404.517 2.107 50 0 HEAAHM C[C@H](C(=O)N1CC(=O)Nc2ccccc21)N1CCC(C(=O)Nc2ccccc2[O-])CC1 ZINC000015044705 558704257 /nfs/dbraw/zinc/70/42/57/558704257.db2.gz OTEGYNGFDHWSED-OAHLLOKOSA-N -1 3 422.485 2.417 50 0 HEAAHM CC(=O)NCc1ccc(S(=O)(=O)[N-]C[C@H](C(C)C)N2CCC(C)CC2)s1 ZINC000030422112 558730036 /nfs/dbraw/zinc/73/00/36/558730036.db2.gz ADZITVHQFUVINT-QGZVFWFLSA-N -1 3 401.598 2.419 50 0 HEAAHM CC(C)CNC(=O)c1ccc(N2CCNCC2)c([N-]S(=O)(=O)c2ccccc2)c1 ZINC000033034307 558858441 /nfs/dbraw/zinc/85/84/41/558858441.db2.gz BJNXSUPWAPWYEO-UHFFFAOYSA-N -1 3 416.547 2.283 50 0 HEAAHM O=C([O-])[C@@H](CC(=O)Nc1cccc2ncccc21)CN1CCN(c2ccccn2)CC1 ZINC000072404725 558979788 /nfs/dbraw/zinc/97/97/88/558979788.db2.gz XNRFWVHGJIVMME-KRWDZBQOSA-N -1 3 419.485 2.481 50 0 HEAAHM COc1cccc(C(=O)N2CCC3(CCC(=O)N(C[C@@H]4CCCO4)C3)CC2)c1[O-] ZINC000091381339 559071197 /nfs/dbraw/zinc/07/11/97/559071197.db2.gz IBMTZUGNBNCABZ-INIZCTEOSA-N -1 3 402.491 2.425 50 0 HEAAHM Cc1ccc(CCC(=O)N2CC[C@H](N3CCN(C)CC3)[C@H](CCC(=O)[O-])C2)cc1 ZINC000095365382 559080132 /nfs/dbraw/zinc/08/01/32/559080132.db2.gz JUTJTDLFHUCSJV-RTWAWAEBSA-N -1 3 401.551 2.257 50 0 HEAAHM CCOc1ccccc1C(=O)N1CC[C@H](N2CCN(C)CC2)[C@H](CCC(=O)[O-])C1 ZINC000095382329 559080497 /nfs/dbraw/zinc/08/04/97/559080497.db2.gz GCCJWLGKGKHSTG-MJGOQNOKSA-N -1 3 403.523 2.028 50 0 HEAAHM COc1c2c(cc3c1[C@H](c1c(=O)[nH]c(=S)n(C4CC4)c1[O-])N(C)CC3)OCO2 ZINC000100751010 559262855 /nfs/dbraw/zinc/26/28/55/559262855.db2.gz PWGHRTPTKRAICO-CQSZACIVSA-N -1 3 403.460 2.261 50 0 biogenic HEAAHM Cc1cccc([N-]S(=O)(=O)c2ccc(N3C(=O)[C@@H](C)CS3(=O)=O)cc2)c1C ZINC000011904093 559265946 /nfs/dbraw/zinc/26/59/46/559265946.db2.gz DBLLYZYWBYOIDC-ZDUSSCGKSA-N -1 3 408.501 2.417 50 0 HEAAHM Cc1cc(N2C(=O)CCS2(=O)=O)cc(C)c1S(=O)(=O)[N-]c1ccccc1F ZINC000011904779 559266289 /nfs/dbraw/zinc/26/62/89/559266289.db2.gz NCUNLTQBEROBKG-UHFFFAOYSA-N -1 3 412.464 2.310 50 0 HEAAHM Cn1c(SCC(=O)Nc2ccc(Br)cc2F)nc2c1nc[n-]c2=O ZINC000012427854 560212008 /nfs/dbraw/zinc/21/20/08/560212008.db2.gz ONULIJKIOVFEGR-UHFFFAOYSA-N -1 3 412.244 2.289 50 0 biogenic,in-vitro HEAAHM COc1ccc(Cl)cc1S(=O)(=O)[N-]CC(=O)N1CCO[C@H](c2ccccc2)C1 ZINC000016847583 560680900 /nfs/dbraw/zinc/68/09/00/560680900.db2.gz ZLFJGKLLDVXCKB-KRWDZBQOSA-N -1 3 424.906 2.227 50 0 HEAAHM O=C(CSc1nnc(Cc2cc(=O)[n-]c(=O)[nH]2)n1-c1ccccc1)c1ccccc1 ZINC000017178152 560702276 /nfs/dbraw/zinc/70/22/76/560702276.db2.gz TZQMFUAPBCHONA-UHFFFAOYSA-N -1 3 419.466 2.210 50 0 HEAAHM COC(=O)c1sccc1S(=O)(=O)[N-]CCn1ccn2nc(-c3ccco3)cc12 ZINC000206751584 560742041 /nfs/dbraw/zinc/74/20/41/560742041.db2.gz MBDWLJZZPLHNKC-UHFFFAOYSA-N -1 3 420.472 2.222 50 0 HEAAHM CSc1nc2c(c(=O)[n-]1)C(C(=O)Nc1cccc(Br)c1)CC(=O)N2 ZINC000046073738 568426619 /nfs/dbraw/zinc/42/66/19/568426619.db2.gz FPCODDXBSPYECS-VIFPVBQESA-N -1 3 409.265 2.319 50 0 HEAAHM O=C1c2cccnc2C(=O)N1Cc1ccc(S(=O)(=O)[N-]Cc2ccco2)s1 ZINC000006942119 568465196 /nfs/dbraw/zinc/46/51/96/568465196.db2.gz UIOPYIOWKZSCRW-UHFFFAOYSA-N -1 3 403.441 2.011 50 0 HEAAHM COc1c2c(cc3c1[C@H](c1c(=O)[nH]c(=S)n(C4CC4)c1[O-])N(C)CC3)OCO2 ZINC000020410740 568605212 /nfs/dbraw/zinc/60/52/12/568605212.db2.gz NSKCYNSTAYDPOK-CQSZACIVSA-N -1 3 403.460 2.261 50 0 biogenic HEAAHM CC(C)CC(=O)NCCc1ccc(S(=O)(=O)[N-][C@H]2CCN(CC3CC3)C2)s1 ZINC000095455482 568617082 /nfs/dbraw/zinc/61/70/82/568617082.db2.gz ZEVONMYFNNFXIK-INIZCTEOSA-N -1 3 413.609 2.216 50 0 HEAAHM O=c1[nH]c([O-])c([C@@H]2NCCc3c4ccccc4[nH]c32)c(=O)n1CCc1ccccc1 ZINC000020611543 568637247 /nfs/dbraw/zinc/63/72/47/568637247.db2.gz IGHWPCUWJLETAV-FQEVSTJZSA-N -1 3 402.454 2.201 50 0 biogenic HEAAHM O=c1[nH]c(=O)n(CCc2ccccc2)c([O-])c1[C@@H]1NCCc2c3ccccc3[nH]c21 ZINC000020611543 568637249 /nfs/dbraw/zinc/63/72/49/568637249.db2.gz IGHWPCUWJLETAV-FQEVSTJZSA-N -1 3 402.454 2.201 50 0 biogenic HEAAHM COC(=O)c1ccc(CSc2nnc([N-]C(=O)c3cn(C)nc3OC)s2)o1 ZINC000021011240 568657679 /nfs/dbraw/zinc/65/76/79/568657679.db2.gz XKJXHKWQSYWCQY-UHFFFAOYSA-N -1 3 409.449 2.204 50 0 HEAAHM COc1ccc(N2CC[C@@H]([N-]S(=O)(=O)c3cc(Cl)ccc3OC)C2=O)cc1 ZINC000096396209 568744755 /nfs/dbraw/zinc/74/47/55/568744755.db2.gz CYCJAQMFJFQEBD-OAHLLOKOSA-N -1 3 410.879 2.441 50 0 HEAAHM CCCCN(C)CCNC(=O)CCn1c(=O)c2cc3c(cc2[n-]c1=S)OCO3 ZINC000002975305 568832389 /nfs/dbraw/zinc/83/23/89/568832389.db2.gz HCQOMTALIDAXKF-UHFFFAOYSA-N -1 3 406.508 2.026 50 0 HEAAHM CCOC(=O)[C@@H]1[C@@H](c2ccc(C(F)(F)F)cc2)NC(=O)[N-][C@]1(O)C(F)(F)F ZINC000057531247 568852088 /nfs/dbraw/zinc/85/20/88/568852088.db2.gz AKFKHWOUHZIMIU-OPQQBVKSSA-N -1 3 400.275 2.490 50 0 HEAAHM CC(C)C[N-]S(=O)(=O)c1cc(C(=O)O[C@H]2CCOC2=O)c(Cl)cc1Cl ZINC000003482066 568860888 /nfs/dbraw/zinc/86/08/88/568860888.db2.gz JCXAMSPSFQNKKZ-LBPRGKRZSA-N -1 3 410.275 2.400 50 0 HEAAHM Cn1c(=O)[n-]c(=O)c2cc(S(=O)(=O)N(Cc3ccccc3)c3ccccc3)cnc21 ZINC000084310317 568946038 /nfs/dbraw/zinc/94/60/38/568946038.db2.gz NHLZPPQWOYBTLV-UHFFFAOYSA-N -1 3 422.466 2.017 50 0 HEAAHM O=C(CSc1n[n-]c(-c2cccs2)n1)NC(=O)[C@@H]1COc2ccccc2O1 ZINC000008230797 568983936 /nfs/dbraw/zinc/98/39/36/568983936.db2.gz PIIBDXIPBHTQST-LBPRGKRZSA-N -1 3 402.457 2.108 50 0 HEAAHM COC(=O)c1occc1CSc1nc(C2CC2)nc2c1c(=O)[n-]c(=O)n2C1CC1 ZINC000012811956 568985939 /nfs/dbraw/zinc/98/59/39/568985939.db2.gz YBEBMPGDGJKHBK-UHFFFAOYSA-N -1 3 414.443 2.364 50 0 HEAAHM CCN1CCN(c2ccc(NS(=O)(=O)c3ccc(OC)cc3)c(C(=O)[O-])c2)CC1 ZINC000064461881 569063148 /nfs/dbraw/zinc/06/31/48/569063148.db2.gz GHCPFFGEAHCWEV-UHFFFAOYSA-N -1 3 419.503 2.336 50 0 HEAAHM COC(=O)c1c([N-]C(=O)C(=O)NCc2ccccn2)sc2c1CC(C)(C)OC2 ZINC000006669508 569086239 /nfs/dbraw/zinc/08/62/39/569086239.db2.gz ZEYPCFOBLUYDHC-UHFFFAOYSA-N -1 3 403.460 2.036 50 0 HEAAHM CCOC[C@H](O)CN(CC)Cc1nc(=O)c2c(C)c(C(=O)OC(C)C)sc2[n-]1 ZINC000036206854 569109620 /nfs/dbraw/zinc/10/96/20/569109620.db2.gz ZTNNAVDSGDODGQ-CYBMUJFWSA-N -1 3 411.524 2.078 50 0 HEAAHM Cc1nc(Cn2c3ccc(S(=O)(=O)[N-]c4ccccc4F)cc3oc2=O)no1 ZINC000064946835 569128540 /nfs/dbraw/zinc/12/85/40/569128540.db2.gz PFVATDWGRDYHTK-UHFFFAOYSA-N -1 3 404.379 2.274 50 0 HEAAHM CSCC[C@H]([N-]S(=O)(=O)c1cccc2nonc21)c1nnc2ccccn21 ZINC000036357125 569148808 /nfs/dbraw/zinc/14/88/08/569148808.db2.gz YGDNGOTYFWRGAV-LBPRGKRZSA-N -1 3 404.477 2.038 50 0 HEAAHM O=C(C1CC1)N1CCc2sc(S(=O)(=O)[N-]Cc3ccc4c(c3)OCO4)cc2C1 ZINC000065196224 569194545 /nfs/dbraw/zinc/19/45/45/569194545.db2.gz NUBAWRCBFATMHO-UHFFFAOYSA-N -1 3 420.512 2.250 50 0 HEAAHM O=c1cc(CSc2nc3c(cnn3-c3ccccc3)c(=O)[n-]2)nc2sccn21 ZINC000010029435 569253020 /nfs/dbraw/zinc/25/30/20/569253020.db2.gz TUTHQOBAPGROKZ-UHFFFAOYSA-N -1 3 408.468 2.471 50 0 HEAAHM COc1ccc(Cn2c([O-])c([C@@H]3NCCc4c5ccccc5[nH]c43)c(=O)[nH]c2=O)cc1 ZINC000016956695 569268469 /nfs/dbraw/zinc/26/84/69/569268469.db2.gz UDSNPDRITUGCKL-FQEVSTJZSA-N -1 3 418.453 2.016 50 0 biogenic HEAAHM O=c1[nH]c([O-])c([C@H]2NCCc3c4ccccc4[nH]c32)c(=O)n1CCc1ccc(F)cc1 ZINC000002130076 569286513 /nfs/dbraw/zinc/28/65/13/569286513.db2.gz SQJFGFRYTXTCLK-HXUWFJFHSA-N -1 3 420.444 2.340 50 0 biogenic HEAAHM COc1ccc2[nH]c3c(c2c1)CCN[C@H]3c1c(=O)[nH]c(=O)n(-c2ccc(F)cc2)c1[O-] ZINC000002130324 569287200 /nfs/dbraw/zinc/28/72/00/569287200.db2.gz ZJAOOEFPTNWAPN-IBGZPJMESA-N -1 3 422.416 2.096 50 0 biogenic HEAAHM CNS(=O)(=O)c1cccc(C(=O)OCc2cc(=O)oc3c(C)c([O-])ccc23)c1 ZINC000007654459 569299129 /nfs/dbraw/zinc/29/91/29/569299129.db2.gz ILRDJIMPJCOJTK-UHFFFAOYSA-N -1 3 403.412 2.072 50 0 HEAAHM Cc1noc(C)c1S(=O)(=O)[N-]C[C@@H](c1cccnc1)S(=O)(=O)c1ccccc1 ZINC000019797332 569430364 /nfs/dbraw/zinc/43/03/64/569430364.db2.gz CTCHWOLARZOIRU-KRWDZBQOSA-N -1 3 421.500 2.180 50 0 HEAAHM COCCn1c(N)c(N(Cc2ccccc2)C(=O)c2cc(C)cc(C)c2)c(=O)[n-]c1=O ZINC000008491252 571061382 /nfs/dbraw/zinc/06/13/82/571061382.db2.gz AGGHWCAIILGQIC-UHFFFAOYSA-N -1 3 422.485 2.229 50 0 HEAAHM COc1ccc(CNC(=O)[C@H](C)[N-]S(=O)(=O)c2cc(Cl)ccc2OC)cc1 ZINC000009094923 571220712 /nfs/dbraw/zinc/22/07/12/571220712.db2.gz XKRPCTPDIMTFDV-LBPRGKRZSA-N -1 3 412.895 2.340 50 0 HEAAHM O=C(c1ccc(Cl)c(S(=O)(=O)[N-]C2CC2)c1)N1CCN(c2ccccn2)CC1 ZINC000009512967 571264439 /nfs/dbraw/zinc/26/44/39/571264439.db2.gz GMEIALLYLWAJDH-UHFFFAOYSA-N -1 3 420.922 2.138 50 0 HEAAHM Cc1cc(C)n2nc(C(=O)[N-]c3nc4ccc(S(C)(=O)=O)cc4s3)nc2n1 ZINC000009544718 571267488 /nfs/dbraw/zinc/26/74/88/571267488.db2.gz PMNIHWNYHDRHRH-UHFFFAOYSA-N -1 3 402.461 2.007 50 0 HEAAHM CCN1CCOc2ccc([N-]S(=O)(=O)c3ccc(OC)c(OC)c3)cc2C1=O ZINC000009828197 571286751 /nfs/dbraw/zinc/28/67/51/571286751.db2.gz OCBJUONXCPWVJV-UHFFFAOYSA-N -1 3 406.460 2.359 50 0 HEAAHM Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1[C@H]1CC(=O)Nc2c1c(=O)[n-]n2C(C)C ZINC000071279969 571290428 /nfs/dbraw/zinc/29/04/28/571290428.db2.gz APWBTURFBGMWTD-QWHCGFSZSA-N -1 3 407.496 2.054 50 0 HEAAHM O=C([O-])[C@@H](CC(=O)Nc1ccccc1F)CN1CCN(Cc2ccccn2)CC1 ZINC000071281129 571290676 /nfs/dbraw/zinc/29/06/76/571290676.db2.gz HENRDWCWAKQWJJ-INIZCTEOSA-N -1 3 400.454 2.068 50 0 HEAAHM C[C@H](Sc1n[n-]c(-c2cccs2)n1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 ZINC000009963501 571293013 /nfs/dbraw/zinc/29/30/13/571293013.db2.gz XBNURYIBMUKISL-VIFPVBQESA-N -1 3 409.518 2.300 50 0 HEAAHM COc1cc(OC)cc(C(=O)[N-]n2cnc3c(cnn3-c3ccc(C)cc3)c2=O)c1 ZINC000010251430 571298246 /nfs/dbraw/zinc/29/82/46/571298246.db2.gz UMPTVIPLVAUOOS-UHFFFAOYSA-N -1 3 405.414 2.292 50 0 HEAAHM Cc1nc(N2CCOCC2)[n-]c(=O)c1CCC(=O)Nc1ccccc1Br ZINC000012762120 132366712 /nfs/dbraw/zinc/36/67/12/132366712.db2.gz KKVSKCFQJLNDLC-UHFFFAOYSA-N -1 3 421.295 2.249 50 0 HEAAHM O=S(=O)([N-]CC1CCN(c2ncccn2)CC1)c1ccc(Br)s1 ZINC000043955668 527213244 /nfs/dbraw/zinc/21/32/44/527213244.db2.gz ZFMMVUBHOWIEGW-UHFFFAOYSA-N -1 3 417.354 2.496 50 0 HEAAHM COc1ccc2c(c1)[C@@]1(SC([N-]C(C)=O)=NN1C(C)=O)C(=O)N2Cc1ccccc1 ZINC000001077955 557174628 /nfs/dbraw/zinc/17/46/28/557174628.db2.gz BSYZRYZAFUYCSA-OAQYLSRUSA-N -1 3 424.482 2.397 50 0 HEAAHM CSc1ccc(S(=O)(=O)[N-]c2ccc(OCC(=O)N3CCOCC3)cc2)cc1 ZINC000001125587 557194939 /nfs/dbraw/zinc/19/49/39/557194939.db2.gz FVPWJLUZHNHPMT-UHFFFAOYSA-N -1 3 422.528 2.447 50 0 HEAAHM O=C([N-]N1C(=O)c2ccccc2C1=O)c1ccc2c(c1)C(=O)N(c1ccccc1)C2=O ZINC000004380371 557549225 /nfs/dbraw/zinc/54/92/25/557549225.db2.gz HHIGMKHTERPVGQ-UHFFFAOYSA-N -1 3 411.373 2.428 50 0 HEAAHM Cc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)OCCO3)c(C)c1NS(C)(=O)=O ZINC000004606554 557571600 /nfs/dbraw/zinc/57/16/00/557571600.db2.gz GEGFBOTVVAVSNP-UHFFFAOYSA-N -1 3 412.489 2.247 50 0 HEAAHM CC(=O)[N-]C1=NN(C(C)=O)[C@@]2(S1)c1cc(C)ccc1N(Cc1cccnc1)C2=O ZINC000008990530 557817547 /nfs/dbraw/zinc/81/75/47/557817547.db2.gz KBBQXIXGPNYRBE-HXUWFJFHSA-N -1 3 409.471 2.092 50 0 HEAAHM O=C(c1ccc2c(c1)OCCO2)N1CCC[C@H](C[N-]S(=O)(=O)c2cccs2)C1 ZINC000012299374 558369575 /nfs/dbraw/zinc/36/95/75/558369575.db2.gz YMGRSDXZDYWXMN-CQSZACIVSA-N -1 3 422.528 2.350 50 0 HEAAHM COC(=O)c1sccc1S(=O)(=O)[N-]c1c(C)n(C)n(-c2ccccc2)c1=O ZINC000022021277 558458325 /nfs/dbraw/zinc/45/83/25/558458325.db2.gz SZAGDZILRUXUAV-UHFFFAOYSA-N -1 3 407.473 2.133 50 0 HEAAHM NS(=O)(=O)c1ccc(CCNC(=O)c2cc(-c3cc(Cl)ccc3[O-])n[nH]2)cc1 ZINC000013121837 558517349 /nfs/dbraw/zinc/51/73/49/558517349.db2.gz OATDPCNSANACJZ-UHFFFAOYSA-N -1 3 420.878 2.056 50 0 HEAAHM CCOc1ccc(CN2CCN(C(=O)c3ccc([N-]S(C)(=O)=O)cc3)CC2)cc1 ZINC000010897010 558544863 /nfs/dbraw/zinc/54/48/63/558544863.db2.gz WPCNPJCAMGRTMU-UHFFFAOYSA-N -1 3 417.531 2.415 50 0 HEAAHM CC1=C[C@]([O-])(C(F)(F)F)N(C(=O)CC23C[C@H]4C[C@@H](C2)CC(n2ncnn2)(C4)C3)N1 ZINC000013958079 558608200 /nfs/dbraw/zinc/60/82/00/558608200.db2.gz FBBZKNYMJIIHCX-OTRBTQDUSA-N -1 3 412.416 2.218 50 0 HEAAHM CN(Cc1nc2ccsc2c(=O)[n-]1)C(=O)[C@@H]1CCCN(C(=O)c2ccco2)C1 ZINC000024746167 558609525 /nfs/dbraw/zinc/60/95/25/558609525.db2.gz JDERMYZSALWBMP-GFCCVEGCSA-N -1 3 400.460 2.088 50 0 HEAAHM CCn1c2ccc(C(=O)Nc3ccccc3[N-]S(C)(=O)=O)cc2nc(C)c1=O ZINC000024891371 558619310 /nfs/dbraw/zinc/61/93/10/558619310.db2.gz NWAYSPYJCSBSNM-UHFFFAOYSA-N -1 3 400.460 2.349 50 0 HEAAHM O=C(Cn1[n-]c(=O)c2ccccc2c1=O)NCc1ccc(OCC(F)(F)F)cc1 ZINC000024986972 558625237 /nfs/dbraw/zinc/62/52/37/558625237.db2.gz NWLLODCOUAIBGV-UHFFFAOYSA-N -1 3 407.348 2.360 50 0 HEAAHM COc1ccccc1Nc1nc(-c2cnc(N3CCN(C)CC3)nc2C)cc(=O)[n-]1 ZINC000036235654 558798463 /nfs/dbraw/zinc/79/84/63/558798463.db2.gz JEQSNVSHBFYLLA-UHFFFAOYSA-N -1 3 407.478 2.039 50 0 HEAAHM CC(C)CNC(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1N1CCNCC1 ZINC000033121102 558878684 /nfs/dbraw/zinc/87/86/84/558878684.db2.gz WBOMUVQRZKGUCP-UHFFFAOYSA-N -1 3 422.576 2.344 50 0 HEAAHM O=C(NCc1ccc2c(c1)OCO2)C(=C([O-])c1ccc(F)cc1)n1ccccc1=O ZINC000004700060 558907842 /nfs/dbraw/zinc/90/78/42/558907842.db2.gz BMGFQGGLHLSFBB-HXUWFJFHSA-N -1 3 408.385 2.457 50 0 HEAAHM COC(=O)c1ccc(C)c(S(=O)(=O)[N-]c2cc(-n3nnnc3C)ccc2F)c1 ZINC000060381048 558947635 /nfs/dbraw/zinc/94/76/35/558947635.db2.gz KBRPWAHAUPAQJH-UHFFFAOYSA-N -1 3 405.411 2.006 50 0 HEAAHM C[C@H](CN1CCC[C@H](C)C1)[N-]S(=O)(=O)c1cc(S(C)(=O)=O)ccc1Cl ZINC000097166164 558998719 /nfs/dbraw/zinc/99/87/19/558998719.db2.gz VGRXGSNZUWUERF-QWHCGFSZSA-N -1 3 408.973 2.142 50 0 HEAAHM COc1cccc([C@@H](C[N-]S(=O)(=O)c2ccc(F)cc2F)N2CCOCC2)c1 ZINC000023108041 559010861 /nfs/dbraw/zinc/01/08/61/559010861.db2.gz AFWKDLQHJRNAPI-GOSISDBHSA-N -1 3 412.458 2.325 50 0 HEAAHM O=C(NCc1cccnc1)[C@H](Cc1ccccc1)[N-]S(=O)(=O)c1cccs1 ZINC000004762852 559054124 /nfs/dbraw/zinc/05/41/24/559054124.db2.gz CZJJGJVFGHQYIP-KRWDZBQOSA-N -1 3 401.513 2.349 50 0 HEAAHM Cc1ccc(C)c(CC(=O)N2CC[C@H](N3CCN(C)CC3)[C@H](CCC(=O)[O-])C2)c1 ZINC000091907339 559074530 /nfs/dbraw/zinc/07/45/30/559074530.db2.gz XTSJNUKYEYJKFG-CTNGQTDRSA-N -1 3 401.551 2.175 50 0 HEAAHM O=C(Cc1ccc2c(c1)OCCO2)N1CCC([N-]S(=O)(=O)c2cccs2)CC1 ZINC000011449841 559076546 /nfs/dbraw/zinc/07/65/46/559076546.db2.gz WFFRDJMMEGHFOZ-UHFFFAOYSA-N -1 3 422.528 2.031 50 0 HEAAHM CC[C@H](C)[C@H](N)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])CC1 ZINC000248094331 559262457 /nfs/dbraw/zinc/26/24/57/559262457.db2.gz XDJRPBOTYGEWOQ-JBDAPHQKSA-N -1 3 417.550 2.095 50 0 biogenic HEAAHM C[C@@H]1CS(=O)(=O)N(c2ccc(S(=O)(=O)[N-]c3ccccc3Cl)cc2)C1=O ZINC000011904987 559266382 /nfs/dbraw/zinc/26/63/82/559266382.db2.gz FSNSKBVHDRGSMU-LLVKDONJSA-N -1 3 414.892 2.453 50 0 HEAAHM O=C(NOCCOCCOCON=C([O-])Nc1ccccc1)Nc1ccccc1 ZINC000011917696 559267990 /nfs/dbraw/zinc/26/79/90/559267990.db2.gz KETWUKSXWUXTRK-UHFFFAOYSA-N -1 3 404.423 2.484 50 0 HEAAHM C[C@H](OC(=O)CC[N-]S(=O)(=O)c1cccs1)C(=O)N1[C@H](C)CCC[C@H]1C ZINC000248265666 559269473 /nfs/dbraw/zinc/26/94/73/559269473.db2.gz DRBAUQFPKVEDHV-MCIONIFRSA-N -1 3 402.538 2.138 50 0 HEAAHM CN(C)[C@H](CNC(=O)Cn1[n-]c(=O)c2ccccc2c1=O)c1ccccc1Cl ZINC000017702514 560723554 /nfs/dbraw/zinc/72/35/54/560723554.db2.gz XBBUATJQNBTJQE-QGZVFWFLSA-N -1 3 400.866 2.175 50 0 HEAAHM CCOC(=O)c1cc(C(=O)OC)c(N2C(=O)CC(N(O)c3ccccc3)=C2[O-])s1 ZINC000101039410 560767117 /nfs/dbraw/zinc/76/71/17/560767117.db2.gz PSEBZKVKYNDCFJ-CYBMUJFWSA-N -1 3 418.427 2.239 50 0 HEAAHM COc1c2c(cc3c1[C@@H](c1c(=O)[nH]c(=S)n(C4CC4)c1[O-])N(C)CC3)OCO2 ZINC000018210644 560784556 /nfs/dbraw/zinc/78/45/56/560784556.db2.gz NSKCYNSTAYDPOK-AWEZNQCLSA-N -1 3 403.460 2.261 50 0 biogenic HEAAHM COc1ccc([C@H]2[C@@H](S(=O)(=O)[N-]Cc3ccccc3F)CON2C)cc1OC ZINC000105049391 560860638 /nfs/dbraw/zinc/86/06/38/560860638.db2.gz VBPTURRYYJMEOP-OALUTQOASA-N -1 3 410.467 2.249 50 0 HEAAHM O=C(c1nnc(-c2cc(S(=O)(=O)[N-]c3ccc(F)cc3F)c[nH]2)o1)N1CCCC1 ZINC000085808601 568442276 /nfs/dbraw/zinc/44/22/76/568442276.db2.gz PUMDLNFLJQMFNW-UHFFFAOYSA-N -1 3 423.401 2.380 50 0 HEAAHM COc1ccc2c(c1OC)C(=O)O[C@@H]2CC(=O)Nc1ccc(CCc2nnn[n-]2)cc1 ZINC000218460259 568480694 /nfs/dbraw/zinc/48/06/94/568480694.db2.gz FFNAGFDPKUDYFQ-MRXNPFEDSA-N -1 3 423.429 2.242 50 0 HEAAHM COc1ccc2c(c1OC)C(=O)O[C@@H]2CC(=O)Nc1ccc(CCc2nn[n-]n2)cc1 ZINC000218460259 568480695 /nfs/dbraw/zinc/48/06/95/568480695.db2.gz FFNAGFDPKUDYFQ-MRXNPFEDSA-N -1 3 423.429 2.242 50 0 HEAAHM O=C(Nc1ccc(CCN2CCSCC2)cc1)N1CCC[C@H](c2n[n-]c(=O)o2)C1 ZINC000225852505 568680832 /nfs/dbraw/zinc/68/08/32/568680832.db2.gz QWEGDVUHLBGCKJ-INIZCTEOSA-N -1 3 417.535 2.366 50 0 HEAAHM O=C(Nc1ccc2c(c1)C(=O)N1CCC[C@H]1C(=O)N2)c1cc(-c2ccccn2)[n-]n1 ZINC000096115536 568695275 /nfs/dbraw/zinc/69/52/75/568695275.db2.gz LLAZLYSKVNIZTA-SFHVURJKSA-N -1 3 402.414 2.281 50 0 biogenic HEAAHM Cc1ccc(/C=C/S(=O)(=O)[N-]c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1 ZINC000096137197 568702051 /nfs/dbraw/zinc/70/20/51/568702051.db2.gz PMRQCYAZTPQGQD-NTEUORMPSA-N -1 3 422.528 2.429 50 0 HEAAHM O=C1C[C@H](c2cccc(Br)c2)c2c(=O)[n-]c(N3CCOCC3)nc2N1 ZINC000670416189 568768035 /nfs/dbraw/zinc/76/80/35/568768035.db2.gz XGIZBKDQMDFYDT-GFCCVEGCSA-N -1 3 405.252 2.255 50 0 HEAAHM Nc1c(C(=O)c2ccc(Cl)s2)sc2c1c(=O)[n-]c(=O)n2C[C@H]1CCCO1 ZINC000002624824 568788823 /nfs/dbraw/zinc/78/88/23/568788823.db2.gz GKJMDIWSMQXMGB-SSDOTTSWSA-N -1 3 411.892 2.458 50 0 HEAAHM O=C([O-])C1CCN(S(=O)(=O)NCC[C@H]2CCCCN2Cc2ccccc2)CC1 ZINC000670436584 568874286 /nfs/dbraw/zinc/87/42/86/568874286.db2.gz PGGGDIDPKSHVBF-LJQANCHMSA-N -1 3 409.552 2.062 50 0 HEAAHM CCc1ccc(NC(=O)[C@@H](C)OC(=O)c2cccc([C@@]3(C)NC(=O)[N-]C3=O)c2)cc1 ZINC000083823725 568917581 /nfs/dbraw/zinc/91/75/81/568917581.db2.gz RUQWESXOCNHXBD-MCMMXHMISA-N -1 3 409.442 2.488 50 0 HEAAHM CCCNC(=O)c1cc(S(=O)(=O)[N-]c2ccc3c(c2)OCCO3)ccc1OC ZINC000016648159 568934636 /nfs/dbraw/zinc/93/46/36/568934636.db2.gz DAJJTPPWGARHDO-UHFFFAOYSA-N -1 3 406.460 2.407 50 0 HEAAHM COC(=O)c1cc(-c2ccc(OC)c(OC)c2)nc2c1c(=O)[n-]c(=O)n2CC(C)C ZINC000008345975 568994741 /nfs/dbraw/zinc/99/47/41/568994741.db2.gz ZCZPHHGLKKMXDR-UHFFFAOYSA-N -1 3 413.430 2.212 50 0 HEAAHM O=C(CSc1nc2c(cnn2CCO)c(=O)[n-]1)Nc1ccc(Cl)c(Cl)c1 ZINC000015881251 569018435 /nfs/dbraw/zinc/01/84/35/569018435.db2.gz OQXYYDLIZOXTQJ-UHFFFAOYSA-N -1 3 414.274 2.150 50 0 HEAAHM CC(C)[C@@H]([N-]S(=O)(=O)c1cccs1)C(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)O2 ZINC000012918519 569022724 /nfs/dbraw/zinc/02/27/24/569022724.db2.gz NOOKBRYMPVHDSR-MEDUHNTESA-N -1 3 423.516 2.409 50 0 HEAAHM CCOC(=O)N1CCC([N-]S(=O)(=O)c2cc(Br)ccc2OC)CC1 ZINC000016088752 569028696 /nfs/dbraw/zinc/02/86/96/569028696.db2.gz FEWVMJYSOZMRIP-UHFFFAOYSA-N -1 3 421.313 2.357 50 0 HEAAHM CN(C)c1nc(C[N-]S(=O)(=O)Cc2ccc(Cl)cc2)nc(N2CCCCC2)n1 ZINC000575608557 569032200 /nfs/dbraw/zinc/03/22/00/569032200.db2.gz VFYPSQJUHTVTIO-UHFFFAOYSA-N -1 3 424.958 2.201 50 0 HEAAHM CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)Cn1[n-]c(=O)c2ccccc2c1=O ZINC000006515369 569062540 /nfs/dbraw/zinc/06/25/40/569062540.db2.gz APCOVGWBFDXUCP-UHFFFAOYSA-N -1 3 423.469 2.060 50 0 HEAAHM Cc1nc(CN2C(=O)COc3ccc(S(=O)(=O)[N-]c4ccc(F)cc4)cc32)no1 ZINC000064450577 569062575 /nfs/dbraw/zinc/06/25/75/569062575.db2.gz UMZZFQBCWYBOOL-UHFFFAOYSA-N -1 3 418.406 2.244 50 0 HEAAHM COC(=O)c1c([N-]C(=O)C(=O)NCc2ccncc2)sc2c1CC(C)(C)OC2 ZINC000006672617 569087208 /nfs/dbraw/zinc/08/72/08/569087208.db2.gz BJHVLQUFUHYVFV-UHFFFAOYSA-N -1 3 403.460 2.036 50 0 HEAAHM Cn1nc(C[N-]S(=O)(=O)c2ccc(N3CCCC3=O)cc2)c(Cl)c1Cl ZINC000036614563 569206723 /nfs/dbraw/zinc/20/67/23/569206723.db2.gz ICHHHCVSHYYCES-UHFFFAOYSA-N -1 3 403.291 2.332 50 0 HEAAHM CCOC(=O)C[C@@H](c1cc(Cl)cc2c1OCOC2)c1oc(CO)cc(=O)c1[O-] ZINC000071289152 569252537 /nfs/dbraw/zinc/25/25/37/569252537.db2.gz XCELMVKDEZIOHE-AWEZNQCLSA-N -1 3 410.806 2.443 50 0 HEAAHM COc1ccc(F)cc1S(=O)(=O)[N-]CCCn1nc(-c2cccs2)ccc1=O ZINC000013799930 569257788 /nfs/dbraw/zinc/25/77/88/569257788.db2.gz LIFLIPRSMUAHRW-UHFFFAOYSA-N -1 3 423.491 2.488 50 0 HEAAHM CCc1cc2c(CN3CCC[C@H](C(=O)N4CCOCC4)C3)cc(=O)oc2cc1[O-] ZINC000014334040 569259561 /nfs/dbraw/zinc/25/95/61/569259561.db2.gz WEXRJMHALJHUPC-INIZCTEOSA-N -1 3 400.475 2.132 50 0 HEAAHM Cc1ccc2nc(NC(=O)CSc3nc4c(cnn4CCO)c(=O)[n-]3)sc2c1 ZINC000017122104 569275128 /nfs/dbraw/zinc/27/51/28/569275128.db2.gz BDMMWKVKNGXSSC-UHFFFAOYSA-N -1 3 416.488 2.173 50 0 HEAAHM O=S(=O)([N-]C[C@H](O)c1ccc2c(c1)OCCO2)c1ccc(Br)s1 ZINC000253471508 569381074 /nfs/dbraw/zinc/38/10/74/569381074.db2.gz CZNDLRYLACVRBZ-JTQLQIEISA-N -1 3 420.306 2.294 50 0 HEAAHM Cc1ccccc1[C@@H]1CC(c2ccccc2[N-]S(C)(=O)=O)=NN1S(C)(=O)=O ZINC000009060578 571217535 /nfs/dbraw/zinc/21/75/35/571217535.db2.gz CHGSOJJEWJMKGY-SFHVURJKSA-N -1 3 407.517 2.477 50 0 HEAAHM CC(C)[C@H]([N-]S(=O)(=O)c1ccccc1F)C(=O)NCCN(C)c1ccccc1 ZINC000032845545 519821262 /nfs/dbraw/zinc/82/12/62/519821262.db2.gz UDUXQWXSYLNLBY-IBGZPJMESA-N -1 3 407.511 2.381 50 0 HEAAHM CCn1c(=O)[n-]c(=O)c2c(C(=O)NCC3(c4ccccc4)CC3)cc(C3CC3)nc21 ZINC000032459044 523091085 /nfs/dbraw/zinc/09/10/85/523091085.db2.gz XDTUEUOOLBJPKY-UHFFFAOYSA-N -1 3 404.470 2.444 50 0 HEAAHM COCCCN1C(=O)c2ccc(C(=O)[N-]c3nnc([C@@H]4CCCO4)s3)cc2C1=O ZINC000031812905 523295286 /nfs/dbraw/zinc/29/52/86/523295286.db2.gz JFTQESBTHWSJFW-AWEZNQCLSA-N -1 3 416.459 2.274 50 0 HEAAHM COc1ccc(F)cc1S(=O)(=O)[N-]CC1CCN(C(=O)NC(C)(C)C)CC1 ZINC000043955859 524325814 /nfs/dbraw/zinc/32/58/14/524325814.db2.gz HWIWEKLNOWTEAX-UHFFFAOYSA-N -1 3 401.504 2.333 50 0 HEAAHM COc1cccc([C@@H]2[C@H](S(=O)(=O)[N-]Cc3ccc(F)cc3)CON2C)c1OC ZINC000034739232 557450794 /nfs/dbraw/zinc/45/07/94/557450794.db2.gz SNVIXQLASKLDQO-QZTJIDSGSA-N -1 3 410.467 2.249 50 0 HEAAHM O=S(=O)([N-][C@H]1CCCC[C@@H]1NS(=O)(=O)c1cccs1)c1cccs1 ZINC000004694410 557581923 /nfs/dbraw/zinc/58/19/23/557581923.db2.gz JGUXBPYJTLTAIG-RYUDHWBXSA-N -1 3 406.576 2.378 50 0 HEAAHM Cn1c(CNC(=O)c2ccccc2SC[C@]2(C)NC(=O)[N-]C2=O)nc2ccccc21 ZINC000012628414 558440867 /nfs/dbraw/zinc/44/08/67/558440867.db2.gz PCXIAVFKYWGWIT-NRFANRHFSA-N -1 3 423.498 2.194 50 0 HEAAHM COc1cccc(N2C[C@@H](C(=O)Nc3ccc(F)c([N-]S(C)(=O)=O)c3)CC2=O)c1 ZINC000013019905 558504417 /nfs/dbraw/zinc/50/44/17/558504417.db2.gz WFNXMEBHFLIMDS-LBPRGKRZSA-N -1 3 421.450 2.197 50 0 HEAAHM Cc1c([O-])ccc2c(CN3CCN(S(=O)(=O)c4ccccc4)CC3)cc(=O)oc12 ZINC000013041140 558507289 /nfs/dbraw/zinc/50/72/89/558507289.db2.gz NKDOGEOTGTYIMD-UHFFFAOYSA-N -1 3 414.483 2.314 50 0 HEAAHM CCN1CCN(c2nc3ccc(C)cn3c(=O)c2C=C2SC(=S)[N-]C2=O)CC1 ZINC000024117433 558589866 /nfs/dbraw/zinc/58/98/66/558589866.db2.gz WDJCCZGJJGDASE-UVTDQMKNSA-N -1 3 415.544 2.474 50 0 HEAAHM CS(=O)(=O)[N-]c1ccccc1NC(=O)Cn1cnc2c3ccccc3oc2c1=O ZINC000024891440 558619298 /nfs/dbraw/zinc/61/92/98/558619298.db2.gz YGYZTFNFSWMSCA-UHFFFAOYSA-N -1 3 412.427 2.153 50 0 HEAAHM CCN(CC)S(=O)(=O)c1cccc(C(=O)[N-]n2c(C)nc3ccccc3c2=O)c1 ZINC000015993871 558765816 /nfs/dbraw/zinc/76/58/16/558765816.db2.gz NUDNPTCMAHWXKN-UHFFFAOYSA-N -1 3 414.487 2.119 50 0 HEAAHM CN(C)C(=O)c1ccc(N2CCNCC2)c([N-]S(=O)(=O)c2ccc(Cl)cc2)c1 ZINC000033033085 558857234 /nfs/dbraw/zinc/85/72/34/558857234.db2.gz SMVYGFXUTQSHOQ-UHFFFAOYSA-N -1 3 422.938 2.252 50 0 HEAAHM CC[C@@H](C)NC(=O)c1ccc(N2CCNCC2)c([N-]S(=O)(=O)c2ccccc2)c1 ZINC000033033943 558858117 /nfs/dbraw/zinc/85/81/17/558858117.db2.gz MSQVAVQUIFBYOL-MRXNPFEDSA-N -1 3 416.547 2.425 50 0 HEAAHM Cc1noc(C)c1S(=O)(=O)[N-][C@@H](C)C(=O)N1CCC(Nc2ccc(F)cc2)CC1 ZINC000058307397 558918477 /nfs/dbraw/zinc/91/84/77/558918477.db2.gz ZJEQHUCDYYKWOM-ZDUSSCGKSA-N -1 3 424.498 2.200 50 0 HEAAHM COc1ccc([C@@H]2CC(=O)Nc3c2c(=O)[n-]n3C2CCCC2)cc1OCC(N)=O ZINC000072401070 558935476 /nfs/dbraw/zinc/93/54/76/558935476.db2.gz ZOAGSDXBODSUDH-ZDUSSCGKSA-N -1 3 400.435 2.288 50 0 HEAAHM O=C(CS(=O)(=O)C=C([O-])c1ccc2c(c1)NC(=O)CO2)Nc1ccc(F)cc1 ZINC000019620760 558947051 /nfs/dbraw/zinc/94/70/51/558947051.db2.gz GHKDNZVKXZHYAF-UHFFFAOYSA-N -1 3 406.391 2.042 50 0 HEAAHM C[C@@H](NS(=O)(=O)c1sc2c(c1C(=O)[O-])CCNC2)c1cc(F)cc(F)c1 ZINC000067771338 558992666 /nfs/dbraw/zinc/99/26/66/558992666.db2.gz WBOQQTFITJLVHF-MRVPVSSYSA-N -1 3 402.444 2.410 50 0 HEAAHM CCn1c(=O)[n-]c(=O)c2c(C(=O)Nc3cccc(-c4ncon4)c3)cc(C3CC3)nc21 ZINC000078726110 559014419 /nfs/dbraw/zinc/01/44/19/559014419.db2.gz JPCHZKPTWDQIML-UHFFFAOYSA-N -1 3 418.413 2.284 50 0 HEAAHM O=C(NCc1cccnc1)[C@@H](Cc1ccccc1)[N-]S(=O)(=O)c1cccs1 ZINC000004762855 559054263 /nfs/dbraw/zinc/05/42/63/559054263.db2.gz CZJJGJVFGHQYIP-QGZVFWFLSA-N -1 3 401.513 2.349 50 0 HEAAHM C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)Cc1nc2ccsc2c(=O)[n-]1 ZINC000024114625 559190445 /nfs/dbraw/zinc/19/04/45/559190445.db2.gz PECCRDPORLXBMA-GFCCVEGCSA-N -1 3 411.487 2.180 50 0 HEAAHM CCOc1ccc([N-]S(=O)(=O)c2cc(N3C(=O)CCS3(=O)=O)ccc2C)cc1 ZINC000011858286 559263105 /nfs/dbraw/zinc/26/31/05/559263105.db2.gz QOXWVEGYUYLJLJ-UHFFFAOYSA-N -1 3 424.500 2.261 50 0 HEAAHM NC(=O)C1CCN(c2nc3c(c(=O)[n-]2)[C@@H](c2ccc(F)c(F)c2F)CC(=O)N3)CC1 ZINC000061719659 560536083 /nfs/dbraw/zinc/53/60/83/560536083.db2.gz JCARXBMESCBBSN-SNVBAGLBSA-N -1 3 421.379 2.013 50 0 HEAAHM COc1ccc2c(c1)C(=O)[N-]C(=O)C2=CNc1c(C)n(C)n(-c2ccccc2)c1=O ZINC000005445844 560588218 /nfs/dbraw/zinc/58/82/18/560588218.db2.gz GBRQSDMIEJXBQO-PDGQHHTCSA-N -1 3 404.426 2.216 50 0 HEAAHM O=c1c(CN2CCOCC2)coc([O-])c1CN1CCN(c2ccc(Cl)cc2)CC1 ZINC000101373304 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568975591 /nfs/dbraw/zinc/97/55/91/568975591.db2.gz LXSKSLBVWUNQBP-NRFANRHFSA-N -1 3 405.414 2.325 50 0 HEAAHM O=C1c2cccnc2C(=O)N1Cc1ccc(S(=O)(=O)[N-]Cc2ccccc2)s1 ZINC000015720824 568976462 /nfs/dbraw/zinc/97/64/62/568976462.db2.gz QBZQIKMTWZIYOX-UHFFFAOYSA-N -1 3 413.480 2.418 50 0 HEAAHM C[C@@H](Sc1nc2c(cnn2-c2ccccc2)c(=O)[n-]1)c1nc(N)nc(N(C)C)n1 ZINC000012886662 569019535 /nfs/dbraw/zinc/01/95/35/569019535.db2.gz HYEDSOIGWGDUOA-SNVBAGLBSA-N -1 3 409.479 2.208 50 0 HEAAHM O=C(c1csc(S(=O)(=O)[N-]Cc2ccccc2Cl)c1)N1CCOCC1 ZINC000035405331 569035827 /nfs/dbraw/zinc/03/58/27/569035827.db2.gz QCJRWJNXDBAFQK-UHFFFAOYSA-N -1 3 400.909 2.352 50 0 HEAAHM C[C@H](OC(=O)[C@H]1COc2ccccc2O1)C(=O)c1ccc([N-]S(C)(=O)=O)cc1 ZINC000007026248 569201665 /nfs/dbraw/zinc/20/16/65/569201665.db2.gz VSOJAUYQHOVJSY-YVEFUNNKSA-N -1 3 405.428 2.013 50 0 HEAAHM Cc1ccc(NC(=O)[C@H](C)OC(=O)CC[N-]S(=O)(=O)c2cccs2)cc1F ZINC000007175004 569227363 /nfs/dbraw/zinc/22/73/63/569227363.db2.gz XNSSTMSQBDUXEV-LBPRGKRZSA-N -1 3 414.480 2.434 50 0 HEAAHM C[C@@H]1COC[C@H](C)N1C(=O)c1c[n-]c2ccc(I)cc2c1=O ZINC000089941341 569269327 /nfs/dbraw/zinc/26/93/27/569269327.db2.gz CWOHPHBAXWMFDZ-AOOOYVTPSA-N -1 3 412.227 2.382 50 0 HEAAHM O=C(Nc1ccccc1CN1CCSCC1)N1CCC(c2nc(=O)[n-][nH]2)CC1 ZINC000253429648 569368636 /nfs/dbraw/zinc/36/86/36/569368636.db2.gz UIYMGQLFTSNMQT-UHFFFAOYSA-N -1 3 402.524 2.058 50 0 HEAAHM CCCN1CCc2nc(SCC(=O)Nc3ccccc3C(=O)OC)[n-]c(=O)c2C1 ZINC000067291729 571068274 /nfs/dbraw/zinc/06/82/74/571068274.db2.gz GQLROQQPMMNMGQ-UHFFFAOYSA-N -1 3 416.503 2.468 50 0 HEAAHM COc1ccc(-c2ccc(=O)n(CC[N-]S(=O)(=O)c3ccc(F)cc3F)n2)cc1 ZINC000009661025 571277486 /nfs/dbraw/zinc/27/74/86/571277486.db2.gz FYXLWRXIPMNQLE-UHFFFAOYSA-N -1 3 421.425 2.176 50 0 HEAAHM CCOC(=O)c1sc2[n-]c(CN3CCN(c4ccccn4)CC3)nc(=O)c2c1C ZINC000023409589 132481042 /nfs/dbraw/zinc/48/10/42/132481042.db2.gz ZSUSQSYUAADHPC-UHFFFAOYSA-N -1 3 413.503 2.187 50 0 HEAAHM CCC(=O)N1CCc2cc(Br)c(S(=O)(=O)[N-]CCCOC)cc21 ZINC000040450329 521155377 /nfs/dbraw/zinc/15/53/77/521155377.db2.gz UZKMVQKOCGSFJF-UHFFFAOYSA-N -1 3 405.314 2.063 50 0 HEAAHM CCc1nn2c(nnc3c2ccn([N-]C(=O)c2ccncc2)c3=O)c1-c1ccccc1 ZINC000040390781 522716133 /nfs/dbraw/zinc/71/61/33/522716133.db2.gz RMPQYKRECVKXOR-UHFFFAOYSA-N -1 3 411.425 2.448 50 0 HEAAHM Cc1cc(S(=O)(=O)[N-]c2ccc(N3CCNC(=O)C3)cc2)ccc1Br ZINC000032913148 525420607 /nfs/dbraw/zinc/42/06/07/525420607.db2.gz VKUBCBSKSAUHMR-UHFFFAOYSA-N -1 3 424.320 2.495 50 0 HEAAHM COCc1nnc([N-]C(=O)c2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc2)o1 ZINC000002720202 557746745 /nfs/dbraw/zinc/74/67/45/557746745.db2.gz ZSGMAHFHRPQIGF-CHWSQXEVSA-N -1 3 408.480 2.135 50 0 HEAAHM Cc1ccc(/C=C\S(=O)(=O)[N-]CC(=O)OCC(=O)Nc2c(F)cccc2F)cc1 ZINC000097654889 557843003 /nfs/dbraw/zinc/84/30/03/557843003.db2.gz SMHANTMYDDWXFZ-KTKRTIGZSA-N -1 3 424.425 2.345 50 0 HEAAHM O=C(COc1ccc(Cl)cc1S(=O)(=O)[N-]Cc1ccccc1)N1CCOCC1 ZINC000009614354 557847029 /nfs/dbraw/zinc/84/70/29/557847029.db2.gz ANGZLLOQSVKSEL-UHFFFAOYSA-N -1 3 424.906 2.056 50 0 HEAAHM CC(=O)Nc1nnc(SCC(=O)[N-]C2=NN=C(c3ccccc3)CS2)s1 ZINC000009667795 557847870 /nfs/dbraw/zinc/84/78/70/557847870.db2.gz SIIVVRKEAFHAKO-UHFFFAOYSA-N -1 3 406.518 2.212 50 0 HEAAHM CCOC(=O)[C@]([N-]S(=O)(=O)c1ccccc1)(Nc1ccccn1)C(F)(F)F ZINC000020841145 558417390 /nfs/dbraw/zinc/41/73/90/558417390.db2.gz UVTUUQPIAPHRJJ-OAHLLOKOSA-N -1 3 403.382 2.294 50 0 HEAAHM COc1cccc(N2C[C@H](C(=O)Nc3ccc(F)c([N-]S(C)(=O)=O)c3)CC2=O)c1 ZINC000013019907 558504367 /nfs/dbraw/zinc/50/43/67/558504367.db2.gz WFNXMEBHFLIMDS-GFCCVEGCSA-N -1 3 421.450 2.197 50 0 HEAAHM O=C(Nc1ccc(-n2cncn2)cc1)c1ccc(F)c(S(=O)(=O)[N-]C2CC2)c1 ZINC000024976404 558623825 /nfs/dbraw/zinc/62/38/25/558623825.db2.gz FYAHOWCZURFPQZ-UHFFFAOYSA-N -1 3 401.423 2.099 50 0 HEAAHM C[C@@H]([N-]S(=O)(=O)c1ccccc1F)C(=O)Nc1ccc2c(c1)OC(F)(F)O2 ZINC000024986885 558625226 /nfs/dbraw/zinc/62/52/26/558625226.db2.gz IPIABNHFYMNKSP-SECBINFHSA-N -1 3 402.350 2.453 50 0 HEAAHM COc1ccc(C(=O)[N-]c2nnc(C)o2)cc1S(=O)(=O)N(C)Cc1ccccc1 ZINC000014161317 558626078 /nfs/dbraw/zinc/62/60/78/558626078.db2.gz DUOOZEGGLSFBQJ-UHFFFAOYSA-N -1 3 416.459 2.460 50 0 HEAAHM CCCNC(=O)C[N-]S(=O)(=O)c1cc(Br)ccc1Br ZINC000014197762 558634391 /nfs/dbraw/zinc/63/43/91/558634391.db2.gz KRUNWDLDGXCOBH-UHFFFAOYSA-N -1 3 414.119 2.016 50 0 HEAAHM CC(=O)N1CCc2cc(NC(=O)CC[N-]S(=O)(=O)c3ccc(F)c(F)c3)ccc21 ZINC000026901966 558666659 /nfs/dbraw/zinc/66/66/59/558666659.db2.gz NUHGAYOORGQTQU-UHFFFAOYSA-N -1 3 423.441 2.181 50 0 HEAAHM Cc1ccc(S(=O)(=O)[N-]c2cc(C(=O)NC(C)C)ccc2N2CCNCC2)cc1 ZINC000033033769 558857795 /nfs/dbraw/zinc/85/77/95/558857795.db2.gz MVWUQQUAQXIHAG-UHFFFAOYSA-N -1 3 416.547 2.344 50 0 HEAAHM CCNC(=O)c1ccc(N2CCNCC2)c([N-]S(=O)(=O)c2ccc(CC)cc2)c1 ZINC000033034158 558858223 /nfs/dbraw/zinc/85/82/23/558858223.db2.gz GOEBNPUYSKGADD-UHFFFAOYSA-N -1 3 416.547 2.209 50 0 HEAAHM COc1ccc([C@@H](C)NS(=O)(=O)c2ccc([N-]S(C)(=O)=O)cc2)cc1F ZINC000058019119 558895838 /nfs/dbraw/zinc/89/58/38/558895838.db2.gz BFRSCNUCRFMMJA-LLVKDONJSA-N -1 3 402.469 2.245 50 0 HEAAHM CC(C)N(CCCNC(=O)C1=NS(=O)(=O)c2ccccc2[N-]1)Cc1ccco1 ZINC000033265405 558985393 /nfs/dbraw/zinc/98/53/93/558985393.db2.gz XXOMYKNLHVMFJE-UHFFFAOYSA-N -1 3 404.492 2.209 50 0 HEAAHM C[C@@H](C(=O)N1CCc2cc(S(=O)(=O)[N-]c3cccnc3)ccc2C1)N1CCCC1 ZINC000077453889 559005687 /nfs/dbraw/zinc/00/56/87/559005687.db2.gz GBYLTAOWFZZRDX-INIZCTEOSA-N -1 3 414.531 2.251 50 0 HEAAHM CCc1csc(-c2ccc(S(=O)(=O)[N-]CCCN3CCOCC3)s2)n1 ZINC000033310137 559053822 /nfs/dbraw/zinc/05/38/22/559053822.db2.gz DWKIKCPUXJKNSS-UHFFFAOYSA-N -1 3 401.579 2.435 50 0 HEAAHM CC(C)(C)c1ccc(-n2ncc3c2CCC[C@@H]3NC(=O)CN2CC(=O)[N-]C2=O)cc1 ZINC000091441144 559071534 /nfs/dbraw/zinc/07/15/34/559071534.db2.gz CAFUIDMLCQMJQG-KRWDZBQOSA-N -1 3 409.490 2.215 50 0 HEAAHM COc1ccc(Cl)cc1S(=O)(=O)[N-][C@H](C)C(=O)Nc1ccc2c(c1)OCO2 ZINC000004937878 559211186 /nfs/dbraw/zinc/21/11/86/559211186.db2.gz YJNKLZOBGNWEEF-SNVBAGLBSA-N -1 3 412.851 2.383 50 0 HEAAHM COc1ccc(F)cc1S(=O)(=O)[N-]CCCn1nc(-c2ccccc2)ccc1=O ZINC000011738485 559256307 /nfs/dbraw/zinc/25/63/07/559256307.db2.gz GHMLCAVHGIVMFK-UHFFFAOYSA-N -1 3 417.462 2.427 50 0 HEAAHM O=C1CCS(=O)(=O)N1c1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1 ZINC000011904492 559266100 /nfs/dbraw/zinc/26/61/00/559266100.db2.gz RXARDIMRAXOWBF-UHFFFAOYSA-N -1 3 400.865 2.207 50 0 HEAAHM CCOc1ccccc1-n1c(=O)[nH]c([O-])c([C@H]2NCCc3c4ccccc4[nH]c32)c1=O ZINC000017197858 560704207 /nfs/dbraw/zinc/70/42/07/560704207.db2.gz QPWKSKUMOHGWKT-HXUWFJFHSA-N -1 3 418.453 2.347 50 0 biogenic HEAAHM CCOc1ccccc1-n1c([O-])c([C@H]2NCCc3c4ccccc4[nH]c32)c(=O)[nH]c1=O ZINC000017197858 560704209 /nfs/dbraw/zinc/70/42/09/560704209.db2.gz QPWKSKUMOHGWKT-HXUWFJFHSA-N -1 3 418.453 2.347 50 0 biogenic HEAAHM CCOc1ccccc1-n1c(=O)[nH]c([O-])c([C@@H]2NCCc3c4ccccc4[nH]c32)c1=O ZINC000017197854 560704289 /nfs/dbraw/zinc/70/42/89/560704289.db2.gz QPWKSKUMOHGWKT-FQEVSTJZSA-N -1 3 418.453 2.347 50 0 biogenic HEAAHM CCOc1ccccc1-n1c([O-])c([C@@H]2NCCc3c4ccccc4[nH]c32)c(=O)[nH]c1=O ZINC000017197854 560704290 /nfs/dbraw/zinc/70/42/90/560704290.db2.gz QPWKSKUMOHGWKT-FQEVSTJZSA-N -1 3 418.453 2.347 50 0 biogenic HEAAHM O=C(Cn1[n-]c(=O)c2ccccc2c1=O)N1CCN(Cc2ccc(Cl)s2)CC1 ZINC000018110913 560775943 /nfs/dbraw/zinc/77/59/43/560775943.db2.gz AZVVCIRNJBMRQI-UHFFFAOYSA-N -1 3 418.906 2.161 50 0 HEAAHM Cc1cc(NC(=O)[C@H](Cc2ccccc2)[N-]S(=O)(=O)c2c(C)noc2C)no1 ZINC000012028809 560887371 /nfs/dbraw/zinc/88/73/71/560887371.db2.gz YKLAAVFJHALIRQ-HNNXBMFYSA-N -1 3 404.448 2.116 50 0 HEAAHM CSc1nc2c(c(=O)[n-]1)C(C(=O)Nc1ccc(Br)cc1)CC(=O)N2 ZINC000046073745 568426650 /nfs/dbraw/zinc/42/66/50/568426650.db2.gz WUYBGAMZZGIIEU-VIFPVBQESA-N -1 3 409.265 2.319 50 0 HEAAHM CS(=O)(=O)[N-]c1ccccc1NC(=O)CCC(=O)c1ccc2c(c1)OCCO2 ZINC000024884302 568475915 /nfs/dbraw/zinc/47/59/15/568475915.db2.gz UVUSOUNHKUCCPP-UHFFFAOYSA-N -1 3 404.444 2.431 50 0 HEAAHM CN1CCc2c(CNC(=O)c3ccc(Cl)nc3Cl)c3c(c([O-])c2C1=O)OCO3 ZINC000604405407 568492650 /nfs/dbraw/zinc/49/26/50/568492650.db2.gz SAXIJCQWGQFUCS-UHFFFAOYSA-N -1 3 424.240 2.381 50 0 HEAAHM CCc1ccc(-n2c([O-])c([C@H]3NCCc4cc(OC)c(OC)cc43)c(=O)[nH]c2=O)cc1 ZINC000020410454 568605174 /nfs/dbraw/zinc/60/51/74/568605174.db2.gz WRVFUZUNWYBQFO-FQEVSTJZSA-N -1 3 423.469 2.046 50 0 biogenic HEAAHM COc1ccc(Cc2n[n-]c(NC(=O)[C@@H](C(C)C)N3Cc4ccccc4C3=O)n2)cc1 ZINC000095479896 568632800 /nfs/dbraw/zinc/63/28/00/568632800.db2.gz MFIYWLBPXAJABF-HXUWFJFHSA-N -1 3 419.485 2.445 50 0 HEAAHM COc1cc([C@@H]2CC(c3ccccc3[N-]S(C)(=O)=O)=NN2C(C)=O)ccc1O ZINC000096012512 568684898 /nfs/dbraw/zinc/68/48/98/568684898.db2.gz MVCBKQSNVKHYRX-KRWDZBQOSA-N -1 3 403.460 2.470 50 0 HEAAHM COCC(=O)N1CCCc2ccc([N-]S(=O)(=O)CCOc3ccccc3)cc21 ZINC000096025623 568686539 /nfs/dbraw/zinc/68/65/39/568686539.db2.gz ZRQHFTFNSJNBBU-UHFFFAOYSA-N -1 3 404.488 2.433 50 0 HEAAHM COC(=O)[C@@H](Cc1c[nH]c2ccccc12)[N-]S(=O)(=O)c1cccc2nsnc21 ZINC000019080171 568752721 /nfs/dbraw/zinc/75/27/21/568752721.db2.gz RPTMXBGRRKTNHL-OAHLLOKOSA-N -1 3 416.484 2.235 50 0 HEAAHM CN1CCN(c2nc3c(c(=O)[n-]2)[C@H](c2cccc(Br)c2)CC(=O)N3)CC1 ZINC000670416193 568768136 /nfs/dbraw/zinc/76/81/36/568768136.db2.gz XNAUJHGBPLMVSK-ZDUSSCGKSA-N -1 3 418.295 2.171 50 0 HEAAHM COC(=O)C1CCN([C@H](c2sc3ncnn3c2[O-])c2cccc(OC)c2)CC1 ZINC000022609807 568771987 /nfs/dbraw/zinc/77/19/87/568771987.db2.gz MXQBHSCXIBXDPH-HNNXBMFYSA-N -1 3 402.476 2.479 50 0 HEAAHM COc1cc(OC)c([C@@H]2SC([N-]C(C)=O)=NN2C(C)=O)cc1Br ZINC000002461347 568772494 /nfs/dbraw/zinc/77/24/94/568772494.db2.gz JMSCJMTYUTURRC-ZDUSSCGKSA-N -1 3 402.270 2.467 50 0 HEAAHM COc1ccc(-c2ccc(S(=O)(=O)N3CC[C@H](n4c([O-])coc4=O)C3)cc2)cc1 ZINC000225704050 568779282 /nfs/dbraw/zinc/77/92/82/568779282.db2.gz FTMUQUQROBDZKN-INIZCTEOSA-N -1 3 416.455 2.104 50 0 HEAAHM COC(=O)c1c(C)nc(=O)[n-]c1SCC(=O)Nc1cccc(Br)c1 ZINC000031618454 568836980 /nfs/dbraw/zinc/83/69/80/568836980.db2.gz IOMHMWXZWHZWHF-UHFFFAOYSA-N -1 3 412.265 2.358 50 0 HEAAHM COc1ccc(CCNC(=O)CSc2nc3cc(C)[nH]c3c(=O)[n-]2)cc1OC ZINC000057520793 568849945 /nfs/dbraw/zinc/84/99/45/568849945.db2.gz ZXINFOOEOSPROK-UHFFFAOYSA-N -1 3 402.476 2.028 50 0 HEAAHM Cc1noc(C)c1S(=O)(=O)[N-]CCC(=O)NCc1ccc(C(F)(F)F)cc1 ZINC000012624210 568877675 /nfs/dbraw/zinc/87/76/75/568877675.db2.gz UFVVKFZSCJGGCJ-UHFFFAOYSA-N -1 3 405.398 2.295 50 0 HEAAHM C[C@@H]([N-]S(=O)(=O)c1ccccc1F)C(=O)N[C@H](c1nccn1C)c1ccccc1 ZINC000012740970 568929051 /nfs/dbraw/zinc/92/90/51/568929051.db2.gz HBEMKLJCHAXGGX-KDOFPFPSSA-N -1 3 416.478 2.132 50 0 HEAAHM COc1cccc(-n2c(Cc3cc(=O)[n-]c(=O)[nH]3)nnc2SCCC(C)C)c1 ZINC000004061401 568937063 /nfs/dbraw/zinc/93/70/63/568937063.db2.gz MUMSZLZGZLILGN-UHFFFAOYSA-N -1 3 401.492 2.382 50 0 HEAAHM CCN(CC)C(=O)c1ccc(NC(=O)CCn2[n-]c(=O)c3ccccc3c2=O)cc1 ZINC000012768814 568949988 /nfs/dbraw/zinc/94/99/88/568949988.db2.gz RQPCQQIDAIFETC-UHFFFAOYSA-N -1 3 408.458 2.201 50 0 HEAAHM CCOC(=O)c1c(C)nc(=O)[n-]c1SCC(=O)Nc1ccc(OC)cc1OC ZINC000004317588 568962593 /nfs/dbraw/zinc/96/25/93/568962593.db2.gz HCWMGKLXHWZUNU-UHFFFAOYSA-N -1 3 407.448 2.003 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Cc1noc(C)c1S(=O)(=O)[N-][C@@H](C)C(=O)Nc1cccc(Br)c1 ZINC000007069788 569216259 /nfs/dbraw/zinc/21/62/59/569216259.db2.gz AHNZUPSNTQGANU-VIFPVBQESA-N -1 3 402.270 2.359 50 0 HEAAHM O=C(N[C@H]1CCN(c2ccccc2OC(F)F)C1)c1ccc2c(c1)C(=O)[N-]C2=O ZINC000170629712 569250775 /nfs/dbraw/zinc/25/07/75/569250775.db2.gz HTJFZXOSYDWQKM-LBPRGKRZSA-N -1 3 401.369 2.180 50 0 HEAAHM CCOC(=O)c1c(CC)[n-]nc1S(=O)(=O)N1CCN(c2cccc(C)c2C)CC1 ZINC000048991669 571040867 /nfs/dbraw/zinc/04/08/67/571040867.db2.gz ATBHGSRGTPXVOK-UHFFFAOYSA-N -1 3 420.535 2.277 50 0 HEAAHM COc1cc(F)c(S(=O)(=O)[N-]Cc2cccc(N3CCOC3=O)c2)cc1OC ZINC000040149718 571197010 /nfs/dbraw/zinc/19/70/10/571197010.db2.gz BDAXLDNTPGIYOH-UHFFFAOYSA-N -1 3 410.423 2.278 50 0 HEAAHM O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)c1ccc(Cl)c(S(=O)(=O)[N-]C2CC2)c1 ZINC000009753299 571284294 /nfs/dbraw/zinc/28/42/94/571284294.db2.gz QVMAUAWLNSHDOV-UHFFFAOYSA-N -1 3 406.851 2.203 50 0 HEAAHM Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1[C@@H]1CC(=O)Nc2c1c(=O)[n-]n2C(C)C ZINC000071279967 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YBMSZSZFWOMRLY-ZDUSSCGKSA-N -1 3 409.442 2.425 50 0 HEAAHM COC[C@H]1CN(C(=O)c2c[n-]c3c(Cl)cc(Br)cc3c2=O)CCO1 ZINC000390832759 522864889 /nfs/dbraw/zinc/86/48/89/522864889.db2.gz BBGLSNGBINGXJM-SNVBAGLBSA-N -1 3 415.671 2.431 50 0 HEAAHM COC[C@H]1CN(C(=O)c2cnc3c(Cl)cc(Br)cc3c2[O-])CCO1 ZINC000390832759 522864898 /nfs/dbraw/zinc/86/48/98/522864898.db2.gz BBGLSNGBINGXJM-SNVBAGLBSA-N -1 3 415.671 2.431 50 0 HEAAHM COc1ccc(NC(=O)CCc2c(C)nc(N3CCOCC3)[n-]c2=O)cc1Cl ZINC000012765266 536765140 /nfs/dbraw/zinc/76/51/40/536765140.db2.gz ZZOVPBUWHFVJQX-UHFFFAOYSA-N -1 3 406.870 2.148 50 0 HEAAHM Cn1nc(-c2ccc(S(=O)(=O)[N-][C@H]3CCCCNC3=O)s2)cc1C(F)(F)F ZINC000001034481 557149377 /nfs/dbraw/zinc/14/93/77/557149377.db2.gz CUALPLQHBLZRFP-VIFPVBQESA-N -1 3 422.454 2.114 50 0 HEAAHM CC(C)[C@H](C[N-]S(=O)(=O)c1ccc(Br)s1)N1CCN(C)CC1 ZINC000097324292 557270024 /nfs/dbraw/zinc/27/00/24/557270024.db2.gz NLXGXLPGUNMASX-LBPRGKRZSA-N -1 3 410.403 2.061 50 0 HEAAHM CCc1nc2sc([C@@H](c3cccc(F)c3)N3CCC(C(N)=O)CC3)c([O-])n2n1 ZINC000022853754 557840508 /nfs/dbraw/zinc/84/05/08/557840508.db2.gz DMEJHGVRTYNBKN-OAHLLOKOSA-N -1 3 403.483 2.485 50 0 HEAAHM O=S(=O)([N-]C1CCN(S(=O)(=O)c2cccc(F)c2)CC1)c1cccs1 ZINC000010680050 558349045 /nfs/dbraw/zinc/34/90/45/558349045.db2.gz UZPFPFKJIRMJQK-UHFFFAOYSA-N -1 3 404.510 2.019 50 0 HEAAHM C[C@@H](OC(=O)CC[C@@H]1NC(=O)[N-]C1=O)C(=O)Nc1ccc(Oc2ccccc2)cc1 ZINC000012800498 558471575 /nfs/dbraw/zinc/47/15/75/558471575.db2.gz NXAKNGZUSJCNAT-DYVFJYSZSA-N -1 3 411.414 2.337 50 0 HEAAHM COC(=O)c1sccc1S(=O)(=O)[N-][C@H](c1nccn1C)c1cccc(OC)c1 ZINC000022413140 558488093 /nfs/dbraw/zinc/48/80/93/558488093.db2.gz VTJGNSIMNPJUEM-HNNXBMFYSA-N -1 3 421.500 2.345 50 0 HEAAHM O=C(NCC[N-]S(=O)(=O)c1ccc(Br)cc1Cl)c1ccco1 ZINC000024442931 558597606 /nfs/dbraw/zinc/59/76/06/558597606.db2.gz MXEZYQAZELWYMQ-UHFFFAOYSA-N -1 3 407.673 2.404 50 0 HEAAHM Cc1nc(C)c(CCC(=O)OCc2cc(=O)n3c4ccccc4sc3n2)c(=O)[n-]1 ZINC000024682420 558607423 /nfs/dbraw/zinc/60/74/23/558607423.db2.gz TXIMRTHILXYWIZ-UHFFFAOYSA-N -1 3 410.455 2.285 50 0 HEAAHM COc1ccc(C(=O)N2CCCN(S(=O)(=O)c3ccc(C)cc3)CC2)c([O-])c1 ZINC000011000168 558648020 /nfs/dbraw/zinc/64/80/20/558648020.db2.gz HIUVYOFJSFCISB-UHFFFAOYSA-N -1 3 404.488 2.246 50 0 HEAAHM COc1ccc([C@@H](CNC(=O)Cn2[n-]c(=O)c3ccccc3c2=O)N2CCCC2)cc1 ZINC000025778246 558649801 /nfs/dbraw/zinc/64/98/01/558649801.db2.gz IKTRVBAQJFVCAU-HXUWFJFHSA-N -1 3 422.485 2.064 50 0 HEAAHM CS(=O)(=O)[N-]c1cccc(C(=O)OCc2cc(=O)n3cc(Cl)ccc3n2)c1 ZINC000014641792 558662665 /nfs/dbraw/zinc/66/26/65/558662665.db2.gz LQOKEHCQSVVGSK-UHFFFAOYSA-N -1 3 407.835 2.076 50 0 HEAAHM COc1cc[n-]c(=NNC(=O)C2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)n1 ZINC000069982373 558890214 /nfs/dbraw/zinc/89/02/14/558890214.db2.gz UEDOUDDBPZTNMQ-UHFFFAOYSA-N -1 3 423.395 2.500 50 0 HEAAHM O=S(=O)([N-]CCNc1cc(-n2cccn2)ncn1)c1ccccc1C(F)(F)F ZINC000065365925 558976698 /nfs/dbraw/zinc/97/66/98/558976698.db2.gz ZXCNNRKREHAEAE-UHFFFAOYSA-N -1 3 412.397 2.072 50 0 HEAAHM COc1cc(OC)c(NC(=O)CC[N-]S(=O)(=O)c2c(C)noc2C)cc1Cl ZINC000011603613 559113194 /nfs/dbraw/zinc/11/31/94/559113194.db2.gz PVSKMYUXUPXBBQ-UHFFFAOYSA-N -1 3 417.871 2.269 50 0 HEAAHM COc1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1N1CCCC1=O ZINC000005329648 560565603 /nfs/dbraw/zinc/56/56/03/560565603.db2.gz WCFLNYJNICZFJE-UHFFFAOYSA-N -1 3 404.444 2.394 50 0 HEAAHM COC(=O)c1ccc(COC(=O)C[N-]S(=O)(=O)/C=C/c2ccc(C)cc2)cc1 ZINC000004876544 560614503 /nfs/dbraw/zinc/61/45/03/560614503.db2.gz UBMZPVHOPPXXJB-VAWYXSNFSA-N -1 3 403.456 2.415 50 0 HEAAHM C[C@H](OC(=O)CC[N-]S(=O)(=O)c1ccccc1F)C(=O)N1[C@@H](C)CCC[C@@H]1C ZINC000103441938 560842304 /nfs/dbraw/zinc/84/23/04/560842304.db2.gz OANDLCWUFZXDSF-KKUMJFAQSA-N -1 3 414.499 2.215 50 0 HEAAHM C[C@@]1(c2cccc(NC(=O)c3cc(Cl)c4c(c3)OCCO4)c2)NC(=O)[N-]C1=O ZINC000040111093 568623463 /nfs/dbraw/zinc/62/34/63/568623463.db2.gz XUDUULQSLQRSGR-IBGZPJMESA-N -1 3 401.806 2.418 50 0 HEAAHM COc1ccc2[nH]c3c(c2c1)CCN[C@@H]3c1c([O-])[nH]c(=O)n(-c2cccc(C)c2)c1=O ZINC000020610811 568637147 /nfs/dbraw/zinc/63/71/47/568637147.db2.gz WAKULIFBFQLCSG-HXUWFJFHSA-N -1 3 418.453 2.265 50 0 biogenic HEAAHM COc1ccc2[nH]c3c(c2c1)CCN[C@@H]3c1c(=O)[nH]c(=O)n(-c2cccc(C)c2)c1[O-] ZINC000020610811 568637150 /nfs/dbraw/zinc/63/71/50/568637150.db2.gz WAKULIFBFQLCSG-HXUWFJFHSA-N -1 3 418.453 2.265 50 0 biogenic HEAAHM COc1ccc2[nH]c3c(c2c1)CCN[C@@H]3c1c([O-])[nH]c(=O)n(-c2ccc(C)cc2)c1=O ZINC000020611382 568637212 /nfs/dbraw/zinc/63/72/12/568637212.db2.gz SPSZQGMODAWVQN-HXUWFJFHSA-N -1 3 418.453 2.265 50 0 biogenic HEAAHM COc1ccc2[nH]c3c(c2c1)CCN[C@@H]3c1c(=O)[nH]c(=O)n(-c2ccc(C)cc2)c1[O-] ZINC000020611382 568637213 /nfs/dbraw/zinc/63/72/13/568637213.db2.gz SPSZQGMODAWVQN-HXUWFJFHSA-N -1 3 418.453 2.265 50 0 biogenic HEAAHM COc1ccccc1Cn1c(=O)c2ccc(C(=O)NCCN(C)C)cc2[n-]c1=S ZINC000020645337 568639098 /nfs/dbraw/zinc/63/90/98/568639098.db2.gz OXXKDIGMCYZQPB-UHFFFAOYSA-N -1 3 412.515 2.034 50 0 HEAAHM O=S(=O)([N-]CCN1CCOCC1)c1ccc(-c2cc(C(F)(F)F)on2)s1 ZINC000020977845 568653956 /nfs/dbraw/zinc/65/39/56/568653956.db2.gz BPJLZNFQEPFTKQ-UHFFFAOYSA-N -1 3 411.427 2.032 50 0 HEAAHM COCc1cc(=O)c([O-])c([C@H](CC(=O)N2CCOCC2)c2ccc(F)c(F)c2)o1 ZINC000096232451 568707983 /nfs/dbraw/zinc/70/79/83/568707983.db2.gz KRVZACMKAINRBJ-CQSZACIVSA-N -1 3 409.385 2.151 50 0 HEAAHM COc1ccc([C@@H](c2sc3ncnn3c2[O-])N2CCC3(CC2)OCCO3)cc1 ZINC000022609431 568771676 /nfs/dbraw/zinc/77/16/76/568771676.db2.gz GJHIZCRVWUMKRL-HNNXBMFYSA-N -1 3 402.476 2.433 50 0 HEAAHM O=C1N[C@@]([N-]S(=O)(=O)c2ccccc2)(C(F)(F)F)C(=O)N1Cc1ccccc1 ZINC000002504110 568777583 /nfs/dbraw/zinc/77/75/83/568777583.db2.gz IWAZHSCCNMZPPE-INIZCTEOSA-N -1 3 413.377 2.180 50 0 HEAAHM COC(=O)c1sccc1S(=O)(=O)[N-]C[C@@]1(O)CCCc2cc(OC)ccc21 ZINC000225712502 568779518 /nfs/dbraw/zinc/77/95/18/568779518.db2.gz XDWWAHKQUOFTFI-SFHVURJKSA-N -1 3 411.501 2.046 50 0 HEAAHM Cc1cccc(N2CCN(C(=O)Cn3c(=O)c4cccnc4[n-]c3=S)CC2)c1C ZINC000002959846 568830109 /nfs/dbraw/zinc/83/01/09/568830109.db2.gz FCLVZOHUDXPLMP-UHFFFAOYSA-N -1 3 409.515 2.420 50 0 HEAAHM O=C(COC(=O)Cn1[n-]c(=O)c2ccccc2c1=O)Nc1ccccc1C(F)(F)F ZINC000003316604 568879341 /nfs/dbraw/zinc/87/93/41/568879341.db2.gz PLUUOXJBSDSVQC-UHFFFAOYSA-N -1 3 421.331 2.303 50 0 HEAAHM COc1ccc(S(=O)(=O)N[C@@H](Cn2c([O-])coc2=O)c2ccccc2)cc1Cl ZINC000217982400 568922057 /nfs/dbraw/zinc/92/20/57/568922057.db2.gz ZAQIJXOSTHYTAN-HNNXBMFYSA-N -1 3 424.862 2.347 50 0 HEAAHM O=C(COc1ccc(Cl)cc1S(=O)(=O)[N-]C[C@H]1CCCO1)NC1CCCC1 ZINC000016623707 568928413 /nfs/dbraw/zinc/92/84/13/568928413.db2.gz PIAIGLYCEVIXFV-OAHLLOKOSA-N -1 3 416.927 2.235 50 0 HEAAHM O=C(NCCCN1CCOCC1)c1ccc(S(=O)(=O)[N-]c2ccccc2F)cc1 ZINC000012852327 569010518 /nfs/dbraw/zinc/01/05/18/569010518.db2.gz BFEQSBZLJHPSGA-UHFFFAOYSA-N -1 3 421.494 2.079 50 0 HEAAHM COc1ccc(OC)c(S(=O)(=O)[N-]c2ccc(CN3CCN(C)CC3)cc2)c1 ZINC000035598043 569045791 /nfs/dbraw/zinc/04/57/91/569045791.db2.gz ZOYIFRLTDXNOAC-UHFFFAOYSA-N -1 3 405.520 2.252 50 0 HEAAHM Cc1c(Br)c(C(F)F)nn1CC(=O)N1NC=C[C@@]1([O-])C(F)(F)F ZINC000006526786 569063161 /nfs/dbraw/zinc/06/31/61/569063161.db2.gz DHUPJYXASHNQIN-SNVBAGLBSA-N -1 3 405.121 2.361 50 0 HEAAHM Cc1nn(Cn2ccc(C(=O)N3NC(C)=C[C@]3([O-])C(F)(F)F)n2)c(C)c1Cl ZINC000006526562 569063283 /nfs/dbraw/zinc/06/32/83/569063283.db2.gz RFUNCTJZUWARPB-AWEZNQCLSA-N -1 3 404.780 2.328 50 0 HEAAHM Cc1nn(Cn2ccc(C(=O)N3NC(C)=C[C@@]3([O-])C(F)(F)F)n2)c(C)c1Cl ZINC000006526560 569063290 /nfs/dbraw/zinc/06/32/90/569063290.db2.gz RFUNCTJZUWARPB-CQSZACIVSA-N -1 3 404.780 2.328 50 0 HEAAHM CCN1CCN(c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2C(=O)[O-])CC1 ZINC000064580574 569068522 /nfs/dbraw/zinc/06/85/22/569068522.db2.gz XEDARENWARMMGA-UHFFFAOYSA-N -1 3 407.467 2.467 50 0 HEAAHM O=C(c1nc(-c2csc(S(=O)(=O)[N-]Cc3ccco3)c2)no1)N1CCCC1 ZINC000065097388 569176612 /nfs/dbraw/zinc/17/66/12/569176612.db2.gz QCZUGYHEHRDJJQ-UHFFFAOYSA-N -1 3 408.461 2.106 50 0 HEAAHM Cc1ccc(Cn2cc(-c3noc(C(=O)[N-]c4ccc(C(N)=O)cc4)n3)nn2)cc1 ZINC000065236809 569202701 /nfs/dbraw/zinc/20/27/01/569202701.db2.gz QFTQGSRDNKLUPB-UHFFFAOYSA-N -1 3 403.402 2.036 50 0 HEAAHM CN(C(=O)CSc1nnc([N-]c2ccccc2F)s1)[C@H]1CCS(=O)(=O)C1 ZINC000007141450 569226236 /nfs/dbraw/zinc/22/62/36/569226236.db2.gz DDNZAZOKIPFFAG-JTQLQIEISA-N -1 3 416.525 2.158 50 0 HEAAHM Cc1nc(N2CCOCC2)[n-]c(=O)c1CCC(=O)N[C@@H](C)c1ccccc1Cl ZINC000014408609 569259911 /nfs/dbraw/zinc/25/99/11/569259911.db2.gz CZSAKRZEDNYVFD-ZDUSSCGKSA-N -1 3 404.898 2.378 50 0 HEAAHM COc1ccc(Cn2c([O-])c([C@H]3NCCc4c5ccccc5[nH]c43)c(=O)[nH]c2=O)cc1 ZINC000016956696 569268443 /nfs/dbraw/zinc/26/84/43/569268443.db2.gz UDSNPDRITUGCKL-HXUWFJFHSA-N -1 3 418.453 2.016 50 0 biogenic HEAAHM O=C(Nc1ccccc1)C1CC(=O)Nc2nc(N3CCc4ccccc4C3)[n-]c(=O)c21 ZINC000008017889 132326971 /nfs/dbraw/zinc/32/69/71/132326971.db2.gz KAPHALFTCFQPIA-KRWDZBQOSA-N -1 3 415.453 2.397 50 0 HEAAHM Cc1cc(N2CCN(C(=O)c3ccc([N-]S(C)(=O)=O)cc3)CC2)nc(C(C)C)n1 ZINC000011718479 132350149 /nfs/dbraw/zinc/35/01/49/132350149.db2.gz KCHDBPUTVWBACH-UHFFFAOYSA-N -1 3 417.535 2.242 50 0 HEAAHM O=S(=O)([N-]c1ccc(N2CCCCS2(=O)=O)cc1)c1ccc2c(c1)OCO2 ZINC000011906549 132351951 /nfs/dbraw/zinc/35/19/51/132351951.db2.gz GQVXNFNVYOJEMF-UHFFFAOYSA-N -1 3 410.473 2.146 50 0 HEAAHM CCOC(=O)N1CCN(C(=O)c2c[n-]c3c(OC(F)(F)F)cccc3c2=O)CC1 ZINC000044900543 520948856 /nfs/dbraw/zinc/94/88/56/520948856.db2.gz NAKFWFLOBNDAMC-UHFFFAOYSA-N -1 3 413.352 2.341 50 0 HEAAHM COCCC[N-]S(=O)(=O)c1cc2c(cc1Br)CCN2C(=O)C1CC1 ZINC000040450496 523375560 /nfs/dbraw/zinc/37/55/60/523375560.db2.gz TVFKCMJVOSEFAO-UHFFFAOYSA-N -1 3 417.325 2.063 50 0 HEAAHM C[C@H](OC(=O)[C@H]1COc2ccccc2C1)C(=O)c1ccc([N-]S(C)(=O)=O)cc1 ZINC000032823870 525888670 /nfs/dbraw/zinc/88/86/70/525888670.db2.gz OJXIYBZDUDCFAO-XJKSGUPXSA-N -1 3 403.456 2.424 50 0 HEAAHM Cc1noc(C)c1S(=O)(=O)[N-][C@H](C)C(=O)Nc1cccc(Br)c1 ZINC000032768035 526554293 /nfs/dbraw/zinc/55/42/93/526554293.db2.gz AHNZUPSNTQGANU-SECBINFHSA-N -1 3 402.270 2.359 50 0 HEAAHM CC(=O)[N-]C1=NN(C(C)=O)[C@](C)(CS(=O)(=O)c2ccc3ccccc3c2)S1 ZINC000000865571 557105447 /nfs/dbraw/zinc/10/54/47/557105447.db2.gz RMOCWUVBESRSMH-SFHVURJKSA-N -1 3 405.501 2.332 50 0 HEAAHM Cc1ccc(/C=C/S(=O)(=O)[N-]CC(=O)OCC(=O)Nc2cccnc2Cl)cc1 ZINC000009986061 557256542 /nfs/dbraw/zinc/25/65/42/557256542.db2.gz JHXMLIOKWXAJHT-CSKARUKUSA-N -1 3 423.878 2.115 50 0 HEAAHM Cc1cc(S(=O)(=O)[N-]c2ccc(F)cc2)ccc1OCC(=O)N1CCN(C)CC1 ZINC000020018300 558320602 /nfs/dbraw/zinc/32/06/02/558320602.db2.gz YPTQUPAJKOKOSY-UHFFFAOYSA-N -1 3 421.494 2.088 50 0 HEAAHM O=S(=O)([N-]C1CCN(S(=O)(=O)c2cc(F)cc(F)c2)CC1)c1cccs1 ZINC000010680602 558349856 /nfs/dbraw/zinc/34/98/56/558349856.db2.gz WLQOLACINGPZFS-UHFFFAOYSA-N -1 3 422.500 2.158 50 0 HEAAHM COc1cc2c(cc1OC)[C@H](c1c(=O)[nH]c(=O)n(-c3cc(C)cc(C)c3)c1[O-])NCC2 ZINC000020517544 558383082 /nfs/dbraw/zinc/38/30/82/558383082.db2.gz XHKOFEAFLXOJQC-HXUWFJFHSA-N -1 3 423.469 2.101 50 0 HEAAHM COc1cccc(OCC[N-]S(=O)(=O)c2cc3oc(=O)n(C)c3cc2Cl)c1 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NCXHXRPJJRLRBJ-UHFFFAOYSA-N -1 3 405.520 2.431 50 0 HEAAHM O=C(Nc1ccc(N2CCOCC2)cn1)c1c[n-]nc1-c1ccc2c(c1)OCCO2 ZINC000058191431 558910663 /nfs/dbraw/zinc/91/06/63/558910663.db2.gz PNTIOFJKRPPVLB-UHFFFAOYSA-N -1 3 407.430 2.332 50 0 HEAAHM COc1ccccc1N1CCN(C[C@@H](CC(=O)Nc2cccc(O)c2)C(=O)[O-])CC1 ZINC000072405154 558983085 /nfs/dbraw/zinc/98/30/85/558983085.db2.gz LUNIWUULECKQHT-MRXNPFEDSA-N -1 3 413.474 2.252 50 0 HEAAHM COc1ccc(F)cc1S(=O)(=O)[N-]C[C@@H](c1ccc(C)cc1)N1CCOCC1 ZINC000023108005 559010688 /nfs/dbraw/zinc/01/06/88/559010688.db2.gz YQSZTNKERJZMGV-SFHVURJKSA-N -1 3 408.495 2.495 50 0 HEAAHM O=C(CC[N-]S(=O)(=O)c1cccs1)N1CCN(c2cccc(Cl)c2)CC1 ZINC000004734433 559033859 /nfs/dbraw/zinc/03/38/59/559033859.db2.gz YHXLIMSROJMBIW-UHFFFAOYSA-N -1 3 413.952 2.419 50 0 HEAAHM O=C(Cc1ccc([O-])c(F)c1)N1CCC2(CCC(=O)N(C[C@@H]3CCCO3)C2)CC1 ZINC000091933092 559074683 /nfs/dbraw/zinc/07/46/83/559074683.db2.gz AJVJBEHUSBNUSD-KRWDZBQOSA-N -1 3 404.482 2.484 50 0 HEAAHM C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)Cc1nc2ccsc2c(=O)[n-]1 ZINC000024114630 559190489 /nfs/dbraw/zinc/19/04/89/559190489.db2.gz PECCRDPORLXBMA-LBPRGKRZSA-N -1 3 411.487 2.180 50 0 HEAAHM CCOc1ccc([N-]S(=O)(=O)c2ccc(N3C(=O)[C@H](C)CS3(=O)=O)cc2)cc1 ZINC000011858198 559262814 /nfs/dbraw/zinc/26/28/14/559262814.db2.gz LYCRCQOXRUETNH-CYBMUJFWSA-N -1 3 424.500 2.199 50 0 HEAAHM NC(=O)C1CCN(c2nc3c(c(=O)[n-]2)[C@H](c2ccc(F)c(F)c2F)CC(=O)N3)CC1 ZINC000061719658 560536137 /nfs/dbraw/zinc/53/61/37/560536137.db2.gz JCARXBMESCBBSN-JTQLQIEISA-N -1 3 421.379 2.013 50 0 HEAAHM O=C(CC[N-]S(=O)(=O)c1ccc(F)c(F)c1)NCCc1c[nH]c2ccccc12 ZINC000017296316 560706125 /nfs/dbraw/zinc/70/61/25/560706125.db2.gz HLBMBHJCCGVDOW-UHFFFAOYSA-N -1 3 407.442 2.473 50 0 HEAAHM O=C(CSc1nc2c(nc[n-]c2=O)n1C[C@@H]1CCCO1)Nc1cc(F)ccc1F ZINC000046031483 568424485 /nfs/dbraw/zinc/42/44/85/568424485.db2.gz RXTPHUKVYZHOPP-NSHDSACASA-N -1 3 421.429 2.308 50 0 HEAAHM CC(C)Oc1ccc(C(=O)NCc2c3c(c([O-])c4c2CCN(C)C4=O)OCO3)cc1 ZINC000604404892 568492473 /nfs/dbraw/zinc/49/24/73/568492473.db2.gz INDHKJPGDSFGER-UHFFFAOYSA-N -1 3 412.442 2.466 50 0 HEAAHM COc1ccc2[nH]c3c(c2c1)CCN[C@H]3c1c([O-])[nH]c(=O)n(-c2cccc(C)c2)c1=O ZINC000020610813 568637138 /nfs/dbraw/zinc/63/71/38/568637138.db2.gz WAKULIFBFQLCSG-FQEVSTJZSA-N -1 3 418.453 2.265 50 0 biogenic HEAAHM COc1ccc2[nH]c3c(c2c1)CCN[C@H]3c1c(=O)[nH]c(=O)n(-c2cccc(C)c2)c1[O-] ZINC000020610813 568637140 /nfs/dbraw/zinc/63/71/40/568637140.db2.gz WAKULIFBFQLCSG-FQEVSTJZSA-N -1 3 418.453 2.265 50 0 biogenic HEAAHM COc1cc(NC(=O)CSc2nc3cc(C)[nH]c3c(=O)[n-]2)cc(OC)c1OC ZINC000057521096 568850043 /nfs/dbraw/zinc/85/00/43/568850043.db2.gz FGAVSTSRKRDUIT-UHFFFAOYSA-N -1 3 404.448 2.316 50 0 HEAAHM Cc1cc(C)n(-c2cccc(C(=O)N=c3cc(C)[n-]n3[C@@H]3CCS(=O)(=O)C3)c2)n1 ZINC000334159174 568863234 /nfs/dbraw/zinc/86/32/34/568863234.db2.gz RADBIKHSZKVOHT-GOSISDBHSA-N -1 3 413.503 2.028 50 0 HEAAHM CCOC(=O)c1cc(-c2cc3ccccc3o2)nc2c1c(=O)[n-]c(=O)n2CCOC ZINC000003264385 568869600 /nfs/dbraw/zinc/86/96/00/568869600.db2.gz JFVQLURMHHUDPX-UHFFFAOYSA-N -1 3 409.398 2.321 50 0 HEAAHM COc1cccc(CN2CC[C@@H](N3CCN(C)CC3)[C@@H](CCC(=O)[O-])C2)c1OC ZINC000299782445 568875159 /nfs/dbraw/zinc/87/51/59/568875159.db2.gz WZDPRUHXYKLCCL-PKOBYXMFSA-N -1 3 405.539 2.007 50 0 HEAAHM CC(C)C[N-]S(=O)(=O)c1cc(C(=O)OCC(=O)N(C)C)c(Cl)cc1Cl ZINC000003321756 568880426 /nfs/dbraw/zinc/88/04/26/568880426.db2.gz YXVCHRXPJPGAJW-UHFFFAOYSA-N -1 3 411.307 2.173 50 0 HEAAHM COc1ccc(Cl)cc1S(=O)(=O)[N-]C[C@@H](c1ccccn1)N1CCOCC1 ZINC000670451399 568926551 /nfs/dbraw/zinc/92/65/51/568926551.db2.gz ZXYPVPFXDVWOSL-INIZCTEOSA-N -1 3 411.911 2.095 50 0 HEAAHM O=C(COc1ccc(Cl)cc1S(=O)(=O)[N-]C[C@@H]1CCCO1)NC1CCCC1 ZINC000016623703 568928472 /nfs/dbraw/zinc/92/84/72/568928472.db2.gz PIAIGLYCEVIXFV-HNNXBMFYSA-N -1 3 416.927 2.235 50 0 HEAAHM CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)[N-]S(=O)(=O)c1cccc2nsnc21 ZINC000004111264 568944101 /nfs/dbraw/zinc/94/41/01/568944101.db2.gz UQRCCFNOJPLRFM-CJNGLKHVSA-N -1 3 418.544 2.496 50 0 HEAAHM COc1ccc(N2C(=O)[N-]C(=O)[C@@]3(Cc4ccccc4N4CCN(C)C[C@@H]43)C2=O)cc1 ZINC000017044051 569030485 /nfs/dbraw/zinc/03/04/85/569030485.db2.gz XGMSQGKASJXCND-XXBNENTESA-N -1 3 420.469 2.481 50 0 HEAAHM CC(=O)c1ccc(N2CCN(C(=O)c3coc([N-]C(=O)c4cc(C)on4)n3)CC2)cc1 ZINC000090583065 569041345 /nfs/dbraw/zinc/04/13/45/569041345.db2.gz VOPHSSQUVTYXLN-UHFFFAOYSA-N -1 3 423.429 2.388 50 0 HEAAHM COC(=O)c1sccc1S(=O)(=O)[N-]C[C@H](c1ccc2c(c1)CCO2)N(C)C ZINC000090607261 569041943 /nfs/dbraw/zinc/04/19/43/569041943.db2.gz FGHHUWLYQGEERT-CQSZACIVSA-N -1 3 410.517 2.051 50 0 HEAAHM O=[N+]([O-])c1ccc([N-]c2nc(N=NCc3ccncc3)nc(N3CCOCC3)n2)cc1 ZINC000252635773 569061091 /nfs/dbraw/zinc/06/10/91/569061091.db2.gz XAWSAIXMSZOBJL-UHFFFAOYSA-N -1 3 421.421 2.201 50 0 HEAAHM O=C(c1cnc[n-]c1=O)N1CC[C@]2(C1)CCCN(Cc1ccc(F)c(F)c1)C2=O ZINC000426627696 569073669 /nfs/dbraw/zinc/07/36/69/569073669.db2.gz MCSJKAMXEJBVQP-FQEVSTJZSA-N -1 3 402.401 2.115 50 0 HEAAHM O=C(CC[C@@H]1NC(=O)[N-]C1=O)NCc1cn(Cc2ccccc2)nc1-c1ccccc1 ZINC000036394200 569168026 /nfs/dbraw/zinc/16/80/26/569168026.db2.gz JVTNRPDGTOKSSG-IBGZPJMESA-N -1 3 417.469 2.203 50 0 HEAAHM C[C@H](OC(=O)c1cc(=O)[nH]c2ccccc21)C(=O)c1ccc([N-]S(C)(=O)=O)cc1 ZINC000006975660 569192403 /nfs/dbraw/zinc/19/24/03/569192403.db2.gz RYVLDYBRLRKGJU-LBPRGKRZSA-N -1 3 414.439 2.328 50 0 HEAAHM CN1CCN(c2ccc([N-]S(=O)(=O)c3ccc(N4CCCC4=O)cc3)cc2)CC1 ZINC000007725919 569280749 /nfs/dbraw/zinc/28/07/49/569280749.db2.gz JKGCECQISFIRQA-UHFFFAOYSA-N -1 3 414.531 2.366 50 0 HEAAHM CC(=O)N1N=C(c2ccccc2[N-]S(C)(=O)=O)C[C@H]1c1ccc2c(c1)OCO2 ZINC000008774859 571117856 /nfs/dbraw/zinc/11/78/56/571117856.db2.gz BDVITKWBWQTLQO-KRWDZBQOSA-N -1 3 401.444 2.484 50 0 HEAAHM COc1cn(-c2ccccc2)nc1C(=O)Nc1cccc([C@@]2(C)NC(=O)[N-]C2=O)c1 ZINC000040111103 571169214 /nfs/dbraw/zinc/16/92/14/571169214.db2.gz ZJCGTUZIPDLAFK-OAQYLSRUSA-N -1 3 405.414 2.188 50 0 HEAAHM O=C(CCn1[n-]c(=O)c2ccccc2c1=O)Nc1ccc(-c2n[nH]c(C3CC3)n2)cc1 ZINC000069514084 571228666 /nfs/dbraw/zinc/22/86/66/571228666.db2.gz FKQLJBLFPLWTKI-UHFFFAOYSA-N -1 3 416.441 2.381 50 0 HEAAHM CCc1ccc2c(c1)[C@@]1(SC([N-]C(C)=O)=NN1C(C)=O)C(=O)N2Cc1ccncc1 ZINC000009422654 571257402 /nfs/dbraw/zinc/25/74/02/571257402.db2.gz XGJGCKPPGCXSAJ-OAQYLSRUSA-N -1 3 423.498 2.346 50 0 HEAAHM COCCCN1C(=O)c2ccc(C(=O)[N-]c3nnc([C@H]4CCCO4)s3)cc2C1=O ZINC000031812910 523294800 /nfs/dbraw/zinc/29/48/00/523294800.db2.gz JFTQESBTHWSJFW-CQSZACIVSA-N -1 3 416.459 2.274 50 0 HEAAHM CN1C(=O)[N-]C(=O)[C@]2(Cc3ccccc3N3CCN(Cc4ccccc4)C[C@@H]32)C1=O ZINC000020567548 523716701 /nfs/dbraw/zinc/71/67/01/523716701.db2.gz WZHYCNUWACWWDP-AUSIDOKSSA-N -1 3 404.470 2.468 50 0 HEAAHM COc1ccc([C@H]2CCCN2C(=O)Cn2[n-]c(=O)c3ccccc3c2=O)cc1OC ZINC000032895133 525409983 /nfs/dbraw/zinc/40/99/83/525409983.db2.gz CKLNUUMHEXNOFR-QGZVFWFLSA-N -1 3 409.442 2.483 50 0 HEAAHM O=C(CSc1nc2c(cnn2-c2cccc(Cl)c2)c(=O)[n-]1)NC[C@H]1CCCO1 ZINC000009670575 527057702 /nfs/dbraw/zinc/05/77/02/527057702.db2.gz KCBCXCDOKNFQAS-CYBMUJFWSA-N -1 3 419.894 2.150 50 0 HEAAHM CC1=C[C@@]([O-])(C(F)(F)F)N(C(=O)CC23C[C@H]4C[C@@H](C2)CC(n2ncnn2)(C4)C3)N1 ZINC000001012124 557142002 /nfs/dbraw/zinc/14/20/02/557142002.db2.gz FBBZKNYMJIIHCX-WICCELJUSA-N -1 3 412.416 2.218 50 0 HEAAHM COC(=O)CN1C(=O)S/C(=C/c2cc(Br)c([O-])c(OC)c2)C1=O ZINC000001018586 557143552 /nfs/dbraw/zinc/14/35/52/557143552.db2.gz YIMFNCDIWWCWTD-BJMVGYQFSA-N -1 3 402.222 2.373 50 0 HEAAHM COc1ccc([C@H]2[C@H](S(=O)(=O)[N-]Cc3ccccc3F)CON2C)cc1OC ZINC000034738851 557449465 /nfs/dbraw/zinc/44/94/65/557449465.db2.gz VBPTURRYYJMEOP-MOPGFXCFSA-N -1 3 410.467 2.249 50 0 HEAAHM Cc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)NC[C@H]3CCCO3)cc2)cc1 ZINC000004809107 557599510 /nfs/dbraw/zinc/59/95/10/557599510.db2.gz AKJCQONWGLMWEJ-GOSISDBHSA-N -1 3 404.488 2.470 50 0 HEAAHM CCc1nc2sc([C@H](c3cccc(F)c3)N3CCC(C(N)=O)CC3)c([O-])n2n1 ZINC000022853750 557840513 /nfs/dbraw/zinc/84/05/13/557840513.db2.gz DMEJHGVRTYNBKN-HNNXBMFYSA-N -1 3 403.483 2.485 50 0 HEAAHM O=S(=O)([N-]CCNc1ccc(-n2cccn2)nn1)c1cc(Cl)ccc1Cl ZINC000019924316 558307632 /nfs/dbraw/zinc/30/76/32/558307632.db2.gz RHGVMURMBUTMBO-UHFFFAOYSA-N -1 3 413.290 2.360 50 0 HEAAHM COC(=O)Cc1cc(=O)[n-]c(N2CCN(C(c3ccccc3)c3ccccc3)CC2)n1 ZINC000019991937 558317650 /nfs/dbraw/zinc/31/76/50/558317650.db2.gz XFZSCUPDYHBMOS-UHFFFAOYSA-N -1 3 418.497 2.397 50 0 HEAAHM Cc1ccc(C)c(S(=O)(=O)N2CCC([N-]S(=O)(=O)c3cccs3)CC2)c1 ZINC000010680135 558349097 /nfs/dbraw/zinc/34/90/97/558349097.db2.gz NFPZXZFZFWPUDL-UHFFFAOYSA-N -1 3 414.574 2.497 50 0 HEAAHM Cc1ccc(S(=O)(=O)N2CCC([N-]S(=O)(=O)c3cccs3)CC2)c(C)c1 ZINC000010680163 558349104 /nfs/dbraw/zinc/34/91/04/558349104.db2.gz FCVPOGOCJINBAM-UHFFFAOYSA-N -1 3 414.574 2.497 50 0 HEAAHM O=S(=O)(Cc1ccccc1)N1CCC([N-]S(=O)(=O)c2cccs2)CC1 ZINC000010680520 558349597 /nfs/dbraw/zinc/34/95/97/558349597.db2.gz AVXGHTQXFPCIOV-UHFFFAOYSA-N -1 3 400.547 2.021 50 0 HEAAHM O=C(CCc1n[n-]c(=S)[nH]c1=O)NCC1(c2ccc3c(c2)OCCO3)CCCC1 ZINC000010778865 558446269 /nfs/dbraw/zinc/44/62/69/558446269.db2.gz IPINZDDZANLZGO-UHFFFAOYSA-N -1 3 416.503 2.159 50 0 HEAAHM C[C@H](OC(=O)CC[C@H]1NC(=O)[N-]C1=O)C(=O)Nc1ccc(Oc2ccccc2)cc1 ZINC000012800516 558471617 /nfs/dbraw/zinc/47/16/17/558471617.db2.gz NXAKNGZUSJCNAT-SUMWQHHRSA-N -1 3 411.414 2.337 50 0 HEAAHM O=C(CC[N-]S(=O)(=O)c1ccccc1F)OCc1nc(-c2ccccc2)no1 ZINC000012997217 558499080 /nfs/dbraw/zinc/49/90/80/558499080.db2.gz OPNZIDJKVOPZEA-UHFFFAOYSA-N -1 3 405.407 2.288 50 0 HEAAHM COc1ccc(-c2nn3c(nnc3SCC(=O)NC3CCCCC3)[n-]c2=O)cc1 ZINC000022720596 558506578 /nfs/dbraw/zinc/50/65/78/558506578.db2.gz NKMIBXVKANQMCL-UHFFFAOYSA-N -1 3 414.491 2.442 50 0 HEAAHM O=C(CN1CCN(Cc2nc(=O)c3cc(-c4ccccc4)sc3[n-]2)CC1)NC1CC1 ZINC000022779109 558509587 /nfs/dbraw/zinc/50/95/87/558509587.db2.gz WMHPVOZAUSRWHQ-UHFFFAOYSA-N -1 3 423.542 2.048 50 0 HEAAHM O=C(CC[N-]S(=O)(=O)c1ccccc1F)NCc1cccc(NC(=O)C2CC2)c1 ZINC000014198732 558634705 /nfs/dbraw/zinc/63/47/05/558634705.db2.gz WJLANEZDAILYLX-UHFFFAOYSA-N -1 3 419.478 2.159 50 0 HEAAHM Cc1noc(C)c1S(=O)(=O)[N-][C@@H](C)C(=O)NCc1ccc(Br)s1 ZINC000025473928 558642142 /nfs/dbraw/zinc/64/21/42/558642142.db2.gz RLSDIAXFRBFBAM-QMMMGPOBSA-N -1 3 422.326 2.099 50 0 HEAAHM CCn1c(=O)[n-]c(=O)c2cc(C(=O)Nc3ccccc3OCC(F)(F)F)cnc21 ZINC000026138132 558656318 /nfs/dbraw/zinc/65/63/18/558656318.db2.gz ISJHXMXNORJVJO-UHFFFAOYSA-N -1 3 408.336 2.298 50 0 HEAAHM C[C@@H]1C[C@H]1C(=O)NCC(=O)Nc1ccc([N-]S(=O)(=O)c2ccc(F)cc2)cc1 ZINC000030578541 558733372 /nfs/dbraw/zinc/73/33/72/558733372.db2.gz ACRWAINEVOKRGI-SJKOYZFVSA-N -1 3 405.451 2.337 50 0 HEAAHM O=C(C[N-]S(=O)(=O)c1cccs1)N(Cc1ccsc1)C[C@@H]1CCCO1 ZINC000055385108 558880629 /nfs/dbraw/zinc/88/06/29/558880629.db2.gz PIYGEMGUTFTCFV-AWEZNQCLSA-N -1 3 400.547 2.296 50 0 HEAAHM O=C([O-])[C@H](CC(=O)Nc1ccc2c(c1)OCO2)CN1CCN(c2ccccc2)CC1 ZINC000072405595 558984151 /nfs/dbraw/zinc/98/41/51/558984151.db2.gz PMOWMHMORKFPHX-MRXNPFEDSA-N -1 3 411.458 2.267 50 0 HEAAHM COc1ccc(C(=O)N2C[C@@H]3C[C@H]2C[C@@H]3[N-]S(=O)(=O)c2cccs2)c(OC)c1 ZINC000097125461 558995991 /nfs/dbraw/zinc/99/59/91/558995991.db2.gz YOHSQROMWAKOOT-XEZPLFJOSA-N -1 3 422.528 2.347 50 0 HEAAHM COC(=O)COc1cc(Br)c(C=C2SC(=O)[N-]C2=O)cc1OC ZINC000033293928 559047266 /nfs/dbraw/zinc/04/72/66/559047266.db2.gz LTIDNNMAEFQZOC-WCIBSUBMSA-N -1 3 402.222 2.333 50 0 HEAAHM O=C(N[C@H]1CCCCNC1=O)c1cnc(Cc2c(Cl)cccc2Cl)[n-]c1=O ZINC000091713767 559073358 /nfs/dbraw/zinc/07/33/58/559073358.db2.gz DSYUXAXIYACRPL-AWEZNQCLSA-N -1 3 409.273 2.066 50 0 HEAAHM COc1ccc(NC(=O)C[N-]S(=O)(=O)c2ccc(Br)s2)cc1 ZINC000004880266 559196309 /nfs/dbraw/zinc/19/63/09/559196309.db2.gz IHVLRMKWBHGHOT-UHFFFAOYSA-N -1 3 405.295 2.436 50 0 HEAAHM Cc1cccnc1NC(=O)[C@H]([N-]S(=O)(=O)c1cccc2nsnc21)C(C)C ZINC000004925442 559207711 /nfs/dbraw/zinc/20/77/11/559207711.db2.gz YZYQLRZOODORPA-CQSZACIVSA-N -1 3 405.505 2.336 50 0 HEAAHM CC1=C[C@@]([O-])(C(F)(F)F)N(C(=O)Cn2cnc3sc4c(c3c2=O)CCCC4)N1 ZINC000006394256 560737117 /nfs/dbraw/zinc/73/71/17/560737117.db2.gz AYVHHKWMBUNXIE-MRXNPFEDSA-N -1 3 414.409 2.196 50 0 HEAAHM COc1cc2c(cc1OC)[C@@H](c1c(=O)[nH]c(=O)n(-c3cc(C)cc(C)c3)c1[O-])NCC2 ZINC000018202265 560783829 /nfs/dbraw/zinc/78/38/29/560783829.db2.gz XHKOFEAFLXOJQC-FQEVSTJZSA-N -1 3 423.469 2.101 50 0 HEAAHM COC(=O)[C@@H]1c2sc(=O)[nH]c2S[C@H]2C(=O)N(c3ccc(Cl)cc3)C([O-])=C21 ZINC000101174769 560787998 /nfs/dbraw/zinc/78/79/98/560787998.db2.gz NENBHCDKYAJCPI-WCABBAIRSA-N -1 3 410.860 2.010 50 0 HEAAHM CCOc1cc(/C=C2\NC(=O)N(CC)C2=O)cc(I)c1[O-] ZINC000101546916 560797125 /nfs/dbraw/zinc/79/71/25/560797125.db2.gz TVOODOLXUUWCCS-POHAHGRESA-N -1 3 402.188 2.308 50 0 HEAAHM C[C@@H](CN1CCC[C@@H](C)C1)[N-]S(=O)(=O)c1cc(S(C)(=O)=O)ccc1Cl ZINC000108481288 568419001 /nfs/dbraw/zinc/41/90/01/568419001.db2.gz VGRXGSNZUWUERF-OLZOCXBDSA-N -1 3 408.973 2.142 50 0 HEAAHM O=c1n2ccccc2nn1CCC[N-]S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000048314069 568439129 /nfs/dbraw/zinc/43/91/29/568439129.db2.gz AXTSCWRADZYTCT-UHFFFAOYSA-N -1 3 401.275 2.171 50 0 HEAAHM COC(=O)CC[C@H](Cc1ccccc1)NC(=O)c1ccc(F)c([N-]S(C)(=O)=O)c1 ZINC000095450707 568614270 /nfs/dbraw/zinc/61/42/70/568614270.db2.gz BYKGROLEBCQCPE-MRXNPFEDSA-N -1 3 422.478 2.492 50 0 HEAAHM O=C(NCC[N-]S(=O)(=O)c1ccc(Cl)c2nonc21)c1ccc2cc[nH]c2c1 ZINC000012391533 568695966 /nfs/dbraw/zinc/69/59/66/568695966.db2.gz UHFVBKYSOPFXNK-UHFFFAOYSA-N -1 3 419.850 2.066 50 0 HEAAHM COCc1cc(=O)c([O-])c([C@@H](CC(=O)N2CCOCC2)c2ccc(F)c(F)c2)o1 ZINC000096232450 568708036 /nfs/dbraw/zinc/70/80/36/568708036.db2.gz KRVZACMKAINRBJ-AWEZNQCLSA-N -1 3 409.385 2.151 50 0 HEAAHM COC(=O)c1sccc1S(=O)(=O)[N-]CCc1c(C)nn(-c2ccccn2)c1C ZINC000225583905 568774823 /nfs/dbraw/zinc/77/48/23/568774823.db2.gz KXECQKNDIKTMDL-UHFFFAOYSA-N -1 3 420.516 2.253 50 0 HEAAHM O=C1N[C@@]([N-]S(=O)(=O)c2ccccc2)(C(F)(F)F)C(=O)N1c1ccc(F)cc1 ZINC000002492481 568775988 /nfs/dbraw/zinc/77/59/88/568775988.db2.gz JJFYLPNAILKACD-HNNXBMFYSA-N -1 3 417.340 2.323 50 0 HEAAHM COc1cccc2cc(C(=O)N[C@H](Cn3c([O-])coc3=O)c3ccccc3)c(=O)oc21 ZINC000225637354 568777902 /nfs/dbraw/zinc/77/79/02/568777902.db2.gz XKPCPQOVHHUGFS-MRXNPFEDSA-N -1 3 422.393 2.252 50 0 HEAAHM O=C(CSc1nc2c(cnn2-c2ccc(Cl)cc2)c(=O)[n-]1)N1CCOCC1 ZINC000002717839 568802515 /nfs/dbraw/zinc/80/25/15/568802515.db2.gz GXTSHNDNCMMUTF-UHFFFAOYSA-N -1 3 405.867 2.125 50 0 HEAAHM O=C([N-]C1=NS(=O)(=O)c2ccccc21)C1=NN(c2ccc(Cl)cc2)C(=O)CC1 ZINC000058105846 568886319 /nfs/dbraw/zinc/88/63/19/568886319.db2.gz OIFVYVVMFJWSOO-UHFFFAOYSA-N -1 3 416.846 2.088 50 0 HEAAHM C[N-]S(=O)(=O)c1cc(C(=O)Nc2ccc3c(c2)NC(=O)[C@@H](C)O3)ccc1Cl ZINC000008014620 568968548 /nfs/dbraw/zinc/96/85/48/568968548.db2.gz CMSSHGGYHFDQJU-SECBINFHSA-N -1 3 409.851 2.220 50 0 HEAAHM Cc1nc(C)c(CCC(=O)Nc2cc3c(cc2Br)OCCO3)c(=O)[n-]1 ZINC000012901861 569020853 /nfs/dbraw/zinc/02/08/53/569020853.db2.gz OFYOZTMAPQIJKT-UHFFFAOYSA-N -1 3 408.252 2.492 50 0 HEAAHM COc1cc(OC)c(NC(=O)CCn2[n-]c(=O)c3ccccc3c2=O)cc1Cl ZINC000012922511 569023313 /nfs/dbraw/zinc/02/33/13/569023313.db2.gz NPJUBTJVZBRODL-UHFFFAOYSA-N -1 3 403.822 2.389 50 0 HEAAHM COc1cc2c(cc1OC)CN(C(=O)CC[N-]S(=O)(=O)c1ccccc1F)CC2 ZINC000012974430 569041989 /nfs/dbraw/zinc/04/19/89/569041989.db2.gz GECXCEPHROVLNW-UHFFFAOYSA-N -1 3 422.478 2.096 50 0 HEAAHM Cc1ccccc1[N-]S(=O)(=O)c1ccc(OCC(=O)NC[C@H]2CCCO2)cc1 ZINC000005050363 569071732 /nfs/dbraw/zinc/07/17/32/569071732.db2.gz ODXYEBNEWHBIAH-QGZVFWFLSA-N -1 3 404.488 2.470 50 0 HEAAHM COC(=O)c1ccccc1N1C(=O)[C@H]2C(C3=Cc4ccccc4OC3)=NOC2=C1[O-] ZINC000006755019 569111859 /nfs/dbraw/zinc/11/18/59/569111859.db2.gz OXWAXOBWBQIRSJ-PKOBYXMFSA-N -1 3 404.378 2.193 50 0 HEAAHM COCCN1CCn2cc(S(=O)(=O)[N-]c3ccc(F)cc3Cl)cc2C1=O ZINC000065254852 569207539 /nfs/dbraw/zinc/20/75/39/569207539.db2.gz XNLJJWRBJNRLTB-UHFFFAOYSA-N -1 3 401.847 2.184 50 0 HEAAHM O=C(COC(=O)c1ccc(Cl)cc1[O-])N1CCN(C(=O)c2cccs2)CC1 ZINC000007442207 569239276 /nfs/dbraw/zinc/23/92/76/569239276.db2.gz MSPITWJRYSVYPR-UHFFFAOYSA-N -1 3 408.863 2.249 50 0 HEAAHM CCc1ccc(-c2nc(CS(=O)(=O)c3nnc4[n-]c(=O)c(C)nn43)cs2)cc1 ZINC000170617086 569247738 /nfs/dbraw/zinc/24/77/38/569247738.db2.gz ONBCHZLHPUCKIR-UHFFFAOYSA-N -1 3 416.488 2.193 50 0 HEAAHM COc1c(O)cccc1[C@H]1CC(c2ccccc2[N-]S(C)(=O)=O)=NN1C(C)=O ZINC000170618991 569248312 /nfs/dbraw/zinc/24/83/12/569248312.db2.gz ZYANEGHFAWCVIN-QGZVFWFLSA-N -1 3 403.460 2.470 50 0 HEAAHM O=C(N[C@@H]1CCN(c2ccccc2OC(F)F)C1)c1ccc2c(c1)C(=O)[N-]C2=O ZINC000170629714 569250799 /nfs/dbraw/zinc/25/07/99/569250799.db2.gz HTJFZXOSYDWQKM-GFCCVEGCSA-N -1 3 401.369 2.180 50 0 HEAAHM O=C([O-])[C@H](CC(=O)NCc1ccccc1Cl)CN1CCN(c2ccccn2)CC1 ZINC000071284153 569251932 /nfs/dbraw/zinc/25/19/32/569251932.db2.gz RSCYMDPXCCXQSJ-QGZVFWFLSA-N -1 3 416.909 2.264 50 0 HEAAHM CCc1cc2c(CN3CCC[C@@H](C(=O)N4CCOCC4)C3)cc(=O)oc2cc1[O-] ZINC000014334039 569259601 /nfs/dbraw/zinc/25/96/01/569259601.db2.gz WEXRJMHALJHUPC-MRXNPFEDSA-N -1 3 400.475 2.132 50 0 HEAAHM CCOc1ccc(-n2c(=O)[nH]c([O-])c([C@@H]3NCCc4c5ccccc5[nH]c43)c2=O)cc1 ZINC000017015138 569271657 /nfs/dbraw/zinc/27/16/57/569271657.db2.gz NXVINTHIBRDKNQ-FQEVSTJZSA-N -1 3 418.453 2.347 50 0 biogenic HEAAHM CCOc1ccc(-n2c([O-])c([C@@H]3NCCc4c5ccccc5[nH]c43)c(=O)[nH]c2=O)cc1 ZINC000017015138 569271658 /nfs/dbraw/zinc/27/16/58/569271658.db2.gz NXVINTHIBRDKNQ-FQEVSTJZSA-N -1 3 418.453 2.347 50 0 biogenic HEAAHM COc1ccc2[nH]c3c(c2c1)CCN[C@@H]3c1c(=O)[nH]c(=O)n(-c2ccc(F)cc2)c1[O-] ZINC000002130323 569287236 /nfs/dbraw/zinc/28/72/36/569287236.db2.gz ZJAOOEFPTNWAPN-LJQANCHMSA-N -1 3 422.416 2.096 50 0 biogenic HEAAHM CCN(CC)C(=O)c1sc([N-]C(=O)c2nc3ncccn3n2)c(C(=O)OC)c1C ZINC000008590507 571085130 /nfs/dbraw/zinc/08/51/30/571085130.db2.gz WAXFZMMPDXZGAK-UHFFFAOYSA-N -1 3 416.463 2.015 50 0 HEAAHM COc1cccc(CNC(=O)C[N-]S(=O)(=O)c2ccc(Br)s2)c1 ZINC000009597758 571272663 /nfs/dbraw/zinc/27/26/63/571272663.db2.gz OCALVOZJEHBGBJ-UHFFFAOYSA-N -1 3 419.322 2.114 50 0 HEAAHM COc1ccc(F)cc1S(=O)(=O)[N-]CCn1nc(-c2ccc(F)cc2)ccc1=O ZINC000009661043 571277532 /nfs/dbraw/zinc/27/75/32/571277532.db2.gz DBMZJSAGNIFONQ-UHFFFAOYSA-N -1 3 421.425 2.176 50 0 HEAAHM COc1cccc(C(=O)[N-]n2cnc3c(cnn3-c3ccc(F)cc3)c2=O)c1OC ZINC000010251791 571298254 /nfs/dbraw/zinc/29/82/54/571298254.db2.gz VQLOOJQBVMKWGQ-UHFFFAOYSA-N -1 3 409.377 2.122 50 0 HEAAHM COc1ccc(Cc2n[n-]c(NC(=O)[C@H](C(C)C)N3Cc4ccccc4C3=O)n2)cc1 ZINC000095479895 524161410 /nfs/dbraw/zinc/16/14/10/524161410.db2.gz MFIYWLBPXAJABF-FQEVSTJZSA-N -1 3 419.485 2.445 50 0 HEAAHM Cc1cc(Cl)c(C)c(S(=O)(=O)[N-]C2CCN(S(C)(=O)=O)CC2)c1Cl ZINC000032771444 524845951 /nfs/dbraw/zinc/84/59/51/524845951.db2.gz MOFBXQDCBGABOC-UHFFFAOYSA-N -1 3 415.364 2.313 50 0 HEAAHM CS(=O)(=O)N1CCC([N-]S(=O)(=O)c2ccc(Cl)cc2C(F)(F)F)CC1 ZINC000032771440 525161247 /nfs/dbraw/zinc/16/12/47/525161247.db2.gz CTEXMQMYXSTHAM-UHFFFAOYSA-N -1 3 420.862 2.061 50 0 HEAAHM COC(=O)[C@H](CC(C)C)[N-]S(=O)(=O)c1ccc(-c2nnc(SC)n2C)s1 ZINC000002153703 557319944 /nfs/dbraw/zinc/31/99/44/557319944.db2.gz LYTMVFJQVLDHIJ-JTQLQIEISA-N -1 3 418.566 2.132 50 0 HEAAHM COC(=O)c1cn([N-]C(=O)c2cncc(Br)c2)c(=O)c2ccccc12 ZINC000003630828 557495226 /nfs/dbraw/zinc/49/52/26/557495226.db2.gz ULCABQXGWWZZTK-UHFFFAOYSA-N -1 3 402.204 2.330 50 0 HEAAHM C[C@@H]1Cc2ccccc2N1C(=O)COC(=O)c1sccc1S(=O)(=O)[N-]C1CC1 ZINC000010561798 557679982 /nfs/dbraw/zinc/67/99/82/557679982.db2.gz YRWWZZAALXNTBV-GFCCVEGCSA-N -1 3 420.512 2.323 50 0 HEAAHM O=C(Nc1ccc2c(c1)C(=O)[N-]C2=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O ZINC000009095045 557823517 /nfs/dbraw/zinc/82/35/17/557823517.db2.gz XPAKCIPXCMFXOU-UHFFFAOYSA-N -1 3 415.361 2.212 50 0 HEAAHM CC(C)[C@H]([N-]S(=O)(=O)c1cccs1)C(=O)N1CCN(c2ccccc2O)CC1 ZINC000021873617 558453240 /nfs/dbraw/zinc/45/32/40/558453240.db2.gz MDIISYVGYPQLJM-SFHVURJKSA-N -1 3 423.560 2.105 50 0 HEAAHM C[C@@H](OC(=O)Cn1[n-]c(=O)c2ccccc2c1=O)C(=O)Nc1cccc(Cl)c1 ZINC000004407061 558501570 /nfs/dbraw/zinc/50/15/70/558501570.db2.gz OKHSSNKPXJNRFW-LLVKDONJSA-N -1 3 401.806 2.326 50 0 HEAAHM CN1CCN(c2ccccc2[N-]S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 ZINC000023845669 558577769 /nfs/dbraw/zinc/57/77/69/558577769.db2.gz VONLKZCIKASBPD-UHFFFAOYSA-N -1 3 403.504 2.401 50 0 HEAAHM O=C(NCc1ccccn1)c1ccc(Cl)c(S(=O)(=O)[N-]C[C@H]2CCCO2)c1 ZINC000024358713 558595953 /nfs/dbraw/zinc/59/59/53/558595953.db2.gz RPVTVDBLMRHVKP-OAHLLOKOSA-N -1 3 409.895 2.122 50 0 HEAAHM COC(=O)C[C@@H]([N-]S(=O)(=O)c1ccc(OC)c(NC(C)=O)c1)c1cccs1 ZINC000024486106 558598778 /nfs/dbraw/zinc/59/87/78/558598778.db2.gz JSMJFGUCYZEMCH-CQSZACIVSA-N -1 3 412.489 2.298 50 0 HEAAHM Cc1c(Br)c(C(F)(F)F)nn1CC(=O)N1NC=C[C@]1([O-])C(F)(F)F ZINC000013960251 558608411 /nfs/dbraw/zinc/60/84/11/558608411.db2.gz MIHXZRUCNVCTFE-VIFPVBQESA-N -1 3 423.111 2.442 50 0 HEAAHM COc1cc(OC)cc(-c2nnc([N-]C(=O)c3ccc(S(C)(=O)=O)cc3)o2)c1 ZINC000004518059 558641334 /nfs/dbraw/zinc/64/13/34/558641334.db2.gz XAOXKQZMPUBTON-UHFFFAOYSA-N -1 3 403.416 2.410 50 0 HEAAHM O=C(c1cc(=O)c2ccccc2o1)N1CCC([N-]S(=O)(=O)c2cccs2)CC1 ZINC000025904909 558651889 /nfs/dbraw/zinc/65/18/89/558651889.db2.gz SPROIIPPXCEPKW-UHFFFAOYSA-N -1 3 418.496 2.438 50 0 HEAAHM COc1ccc(NC(=O)CSc2nnc3[n-]c(=O)c(C(C)(C)C)nn32)cc1OC ZINC000015882094 558760925 /nfs/dbraw/zinc/76/09/25/558760925.db2.gz PUNUPGPJDNVKLF-UHFFFAOYSA-N -1 3 418.479 2.270 50 0 HEAAHM C[C@H]([N-]S(=O)(=O)c1ccccc1F)C(=O)Nc1ccc2c(c1)OC(F)(F)O2 ZINC000016104019 558771982 /nfs/dbraw/zinc/77/19/82/558771982.db2.gz IPIABNHFYMNKSP-VIFPVBQESA-N -1 3 402.350 2.453 50 0 HEAAHM COc1ccc([C@H](C)NS(=O)(=O)c2ccc([N-]S(C)(=O)=O)cc2)cc1F ZINC000058019117 558895944 /nfs/dbraw/zinc/89/59/44/558895944.db2.gz BFRSCNUCRFMMJA-NSHDSACASA-N -1 3 402.469 2.245 50 0 HEAAHM COc1ccc([C@H](c2sc3nc(C)nn3c2[O-])N2CCC(C(N)=O)CC2)cc1 ZINC000023157269 559022310 /nfs/dbraw/zinc/02/23/10/559022310.db2.gz XBHMKEQHEMRLIB-OAHLLOKOSA-N -1 3 401.492 2.100 50 0 HEAAHM COc1cc(C)ccc1OCc1nnc(SCC(=O)[N-]C2=NCCS2)n1C ZINC000004736571 559036529 /nfs/dbraw/zinc/03/65/29/559036529.db2.gz KRQNMXOAQOKSRE-UHFFFAOYSA-N -1 3 407.521 2.022 50 0 HEAAHM COC(=O)CCSc1ncccc1[N-]S(=O)(=O)CCc1scnc1C ZINC000328594505 559169758 /nfs/dbraw/zinc/16/97/58/559169758.db2.gz PEJYVUMRULPSGJ-UHFFFAOYSA-N -1 3 401.535 2.486 50 0 HEAAHM COc1ccc2c(c1)C(=O)[N-]C(=O)C2=CNc1c(C)n(C)n(-c2ccccc2)c1=O ZINC000100337140 559195428 /nfs/dbraw/zinc/19/54/28/559195428.db2.gz GBRQSDMIEJXBQO-LDADJPATSA-N -1 3 404.426 2.216 50 0 HEAAHM Cc1cc(NC(=O)CCn2[n-]c(=O)c3ccccc3c2=O)ccc1N1CCCC1=O ZINC000011746686 559256733 /nfs/dbraw/zinc/25/67/33/559256733.db2.gz OKDQFAGXONDXRO-UHFFFAOYSA-N -1 3 406.442 2.154 50 0 HEAAHM C[C@H](OC(=O)CC[N-]S(=O)(=O)c1ccccc1F)C(=O)N1[C@H](C)CCC[C@@H]1C ZINC000103441941 560842316 /nfs/dbraw/zinc/84/23/16/560842316.db2.gz OANDLCWUFZXDSF-ZNMIVQPWSA-N -1 3 414.499 2.215 50 0 HEAAHM CN1CCc2c(CNC(=O)c3nc(Cl)ccc3Cl)c3c(c([O-])c2C1=O)OCO3 ZINC000604404735 568492428 /nfs/dbraw/zinc/49/24/28/568492428.db2.gz JRLPWUVGEIFFJM-UHFFFAOYSA-N -1 3 424.240 2.381 50 0 HEAAHM O=c1[n-]c(Cc2ccccc2Cl)nc2c1nnn2Cn1nnc(-c2ccccc2)n1 ZINC000020443856 568608162 /nfs/dbraw/zinc/60/81/62/568608162.db2.gz FSIJBHARXWANCX-UHFFFAOYSA-N -1 3 419.836 2.330 50 0 HEAAHM CC1(C)CC(=O)c2c([O-])cc(OCC(=O)NCCCc3nnc4ccccn43)cc2O1 ZINC000095479696 568632855 /nfs/dbraw/zinc/63/28/55/568632855.db2.gz VVIJDBNTDPEGDL-UHFFFAOYSA-N -1 3 424.457 2.307 50 0 HEAAHM Cc1c(NC(=O)[N-]C2=NC(=O)CS2)sc2nc3n(c(=O)c12)CC[C@@H](C)CC3 ZINC000021160949 568674520 /nfs/dbraw/zinc/67/45/20/568674520.db2.gz DQLBWPLLBLVFCF-QMMMGPOBSA-N -1 3 405.505 2.490 50 0 HEAAHM O=C(Nc1ccc(CCN2CCSCC2)cc1)N1CCC[C@@H](c2n[n-]c(=O)o2)C1 ZINC000225852519 568680741 /nfs/dbraw/zinc/68/07/41/568680741.db2.gz QWEGDVUHLBGCKJ-MRXNPFEDSA-N -1 3 417.535 2.366 50 0 HEAAHM COC(=O)C[C@@H](c1cc(OC)c(OC(C)=O)c(OC)c1)c1oc(C)cc(=O)c1[O-] ZINC000096115608 568695245 /nfs/dbraw/zinc/69/52/45/568695245.db2.gz PICYOKGFALPIKJ-ZDUSSCGKSA-N -1 3 406.387 2.291 50 0 biogenic HEAAHM COc1cccc([C@H]2CC(c3ccccc3[N-]S(C)(=O)=O)=NN2S(C)(=O)=O)c1 ZINC000097165237 568769609 /nfs/dbraw/zinc/76/96/09/568769609.db2.gz DOUHWSNNRPMZEG-GOSISDBHSA-N -1 3 423.516 2.177 50 0 HEAAHM Cc1cc(=NC(=O)c2cc3cc(Cl)ccc3n2C)n([C@@H]2CCS(=O)(=O)C2)[n-]1 ZINC000334159265 568863271 /nfs/dbraw/zinc/86/32/71/568863271.db2.gz MZXPFHBTIHVOTO-CQSZACIVSA-N -1 3 406.895 2.370 50 0 HEAAHM C[C@@H]([N-]S(=O)(=O)c1ccccc1F)C(=O)NCc1cccc(NC(=O)C2CC2)c1 ZINC000012769331 568950371 /nfs/dbraw/zinc/95/03/71/568950371.db2.gz ILMUSPZSWHGYCO-CYBMUJFWSA-N -1 3 419.478 2.157 50 0 HEAAHM C[C@H](OC(=O)CC[N-]S(=O)(=O)c1ccc(F)c(F)c1)C(=O)NC1CCCCC1 ZINC000012795288 568974733 /nfs/dbraw/zinc/97/47/33/568974733.db2.gz AVVHJXWCWXYOBK-LBPRGKRZSA-N -1 3 418.462 2.014 50 0 HEAAHM Cc1cc(S(=O)(=O)[N-]Cc2nc(N(C)C)nc(N(C)C)n2)c(Cl)cc1Cl ZINC000575605407 569032081 /nfs/dbraw/zinc/03/20/81/569032081.db2.gz AFDXBPAWUXOPJS-UHFFFAOYSA-N -1 3 419.338 2.097 50 0 HEAAHM O=S(=O)([N-]CCn1ncc2c1ncnc2N1CCCC1)c1ccc(Cl)s1 ZINC000035598417 569045905 /nfs/dbraw/zinc/04/59/05/569045905.db2.gz PKNFVOYYQWLTCR-UHFFFAOYSA-N -1 3 412.928 2.120 50 0 HEAAHM COc1ccc([N-]S(=O)(=O)c2cc(NC(=O)c3ccc(=O)[nH]n3)ccc2C)cc1 ZINC000006510034 569062034 /nfs/dbraw/zinc/06/20/34/569062034.db2.gz UMDYDEUYROCKRG-UHFFFAOYSA-N -1 3 414.443 2.140 50 0 HEAAHM COC(=O)c1c([N-]C(=O)C(=O)NCc2cccnc2)sc2c1CC(C)(C)OC2 ZINC000006672152 569087059 /nfs/dbraw/zinc/08/70/59/569087059.db2.gz YOZZAHOYFBUQSQ-UHFFFAOYSA-N -1 3 403.460 2.036 50 0 HEAAHM O=C(Cn1[n-]c(=O)c2ccccc2c1=O)OCc1cc(Cl)c2c(c1)OCCCO2 ZINC000006928892 569183874 /nfs/dbraw/zinc/18/38/74/569183874.db2.gz IZNZLKBPBIHSDN-UHFFFAOYSA-N -1 3 416.817 2.248 50 0 HEAAHM C[C@H](OC(=O)Cc1ccc2c(c1)OCCO2)C(=O)c1ccc([N-]S(C)(=O)=O)cc1 ZINC000007026501 569201598 /nfs/dbraw/zinc/20/15/98/569201598.db2.gz IIVPYYYNJRSLIZ-ZDUSSCGKSA-N -1 3 419.455 2.186 50 0 HEAAHM Cc1ccc(-n2cc(-c3noc(C(=O)[N-]c4ccc(S(C)(=O)=O)cc4)n3)nn2)cc1 ZINC000065236688 569202579 /nfs/dbraw/zinc/20/25/79/569202579.db2.gz HUISGOSREFDCFN-UHFFFAOYSA-N -1 3 424.442 2.282 50 0 HEAAHM CC(=O)N[C@H](CC(=O)OCC(=O)[N-]C(=O)c1cccs1)c1ccc(Cl)cc1 ZINC000036781956 569228109 /nfs/dbraw/zinc/22/81/09/569228109.db2.gz CWMYWCRGEFMOTK-CQSZACIVSA-N -1 3 408.863 2.469 50 0 HEAAHM COc1ccc2[nH]c3c(c2c1)CCN[C@H]3c1c(=O)[nH]c(=O)n(-c2ccccc2F)c1[O-] ZINC000002131088 569287215 /nfs/dbraw/zinc/28/72/15/569287215.db2.gz GELXPOOMVRUBOO-IBGZPJMESA-N -1 3 422.416 2.096 50 0 biogenic HEAAHM COc1ccccc1CN1CCc2nc(SCC(=O)NC(C)C)[n-]c(=O)c2C1 ZINC000067291361 571067185 /nfs/dbraw/zinc/06/71/85/571067185.db2.gz LDYKWCVFTTVRPI-UHFFFAOYSA-N -1 3 402.520 2.366 50 0 HEAAHM Cc1cc(=O)[n-]c(CNC(=O)C2(N(C)Cc3ccccc3)Cc3ccccc3C2)n1 ZINC000039544151 571132826 /nfs/dbraw/zinc/13/28/26/571132826.db2.gz ZLWSWSXYUFRKCV-UHFFFAOYSA-N -1 3 402.498 2.364 50 0 HEAAHM O=C(c1cccc(-c2nnn[n-]2)c1)N1CCN(CCOc2ccc(Cl)cc2)CC1 ZINC000039985006 571136676 /nfs/dbraw/zinc/13/66/76/571136676.db2.gz IUCIOBBNGMJMCF-UHFFFAOYSA-N -1 3 412.881 2.357 50 0 HEAAHM O=C(c1cccc(-c2nn[n-]n2)c1)N1CCN(CCOc2ccc(Cl)cc2)CC1 ZINC000039985006 571136677 /nfs/dbraw/zinc/13/66/77/571136677.db2.gz IUCIOBBNGMJMCF-UHFFFAOYSA-N -1 3 412.881 2.357 50 0 HEAAHM Cc1ccc(N2C(=O)N(CC(=O)c3ccc([N-]S(C)(=O)=O)cc3)C(=O)[C@@H]2C)cc1 ZINC000009367428 571252259 /nfs/dbraw/zinc/25/22/59/571252259.db2.gz DJQSCTNIHRBODQ-AWEZNQCLSA-N -1 3 415.471 2.407 50 0 HEAAHM COC(=O)c1c([N-]C(=O)c2nc(S(C)(=O)=O)ncc2Cl)sc2c1CCC2 ZINC000009431675 571258524 /nfs/dbraw/zinc/25/85/24/571258524.db2.gz FKNGAAGIVAXSCU-UHFFFAOYSA-N -1 3 415.880 2.123 50 0 HEAAHM Cc1ccc(/C=C/S(=O)(=O)[N-]CC(=O)OCC(=O)Nc2c(F)cccc2F)cc1 ZINC000009796695 571285698 /nfs/dbraw/zinc/28/56/98/571285698.db2.gz SMHANTMYDDWXFZ-MDZDMXLPSA-N -1 3 424.425 2.345 50 0 HEAAHM COc1ccc(-c2cc(=O)[n-]c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)n2)cc1 ZINC000009320757 132338692 /nfs/dbraw/zinc/33/86/92/132338692.db2.gz KMOQGBDEEJLLFL-UHFFFAOYSA-N -1 3 420.469 2.496 50 0 HEAAHM Cn1c(=O)oc2ccc(S(=O)(=O)[N-]c3ccc(N4CCOCC4)c(Cl)c3)cc21 ZINC000009409488 132339345 /nfs/dbraw/zinc/33/93/45/132339345.db2.gz CMRDZSHXRGVKRH-UHFFFAOYSA-N -1 3 423.878 2.422 50 0 HEAAHM CCOC(=O)N1CCN(C(=O)c2c[n-]c3ccc(OC(F)(F)F)cc3c2=O)CC1 ZINC000044922219 520949022 /nfs/dbraw/zinc/94/90/22/520949022.db2.gz KFMGEYDNCXZKDW-UHFFFAOYSA-N -1 3 413.352 2.341 50 0 HEAAHM Nc1ccc(I)cc1C(=O)OCC(=O)Nc1ccccc1[O-] ZINC000032818805 527491190 /nfs/dbraw/zinc/49/11/90/527491190.db2.gz DCRJHZJZNIOFSQ-UHFFFAOYSA-N -1 3 412.183 2.375 50 0 HEAAHM CCCn1c2ccccc2c2nnc(SCC(=O)[N-]C3=NC(=O)CS3)nc21 ZINC000002751021 557379033 /nfs/dbraw/zinc/37/90/33/557379033.db2.gz RFSDDSJCOUTDRB-UHFFFAOYSA-N -1 3 400.489 2.227 50 0 HEAAHM COc1ccc([C@@H]2[C@H](S(=O)(=O)[N-]Cc3ccccc3F)CON2C)cc1OC ZINC000034738848 557449422 /nfs/dbraw/zinc/44/94/22/557449422.db2.gz VBPTURRYYJMEOP-RTBURBONSA-N -1 3 410.467 2.249 50 0 HEAAHM O=S(=O)([N-]c1ncccn1)c1ccc(NC(=S)NCCN2CCCCC2)cc1 ZINC000004756622 557594086 /nfs/dbraw/zinc/59/40/86/557594086.db2.gz ZATKPENGHFAOQK-UHFFFAOYSA-N -1 3 420.564 2.050 50 0 HEAAHM CC(=O)[N-]C1=NN(C(C)=O)[C@@]2(S1)c1ccccc1N(CCOc1ccccc1)C2=O ZINC000008843681 557811742 /nfs/dbraw/zinc/81/17/42/557811742.db2.gz CXCHNHPWOZGVRE-OAQYLSRUSA-N -1 3 424.482 2.267 50 0 HEAAHM O=C([O-])CN1CCN(CCNC(=O)OCC2c3ccccc3-c3ccccc32)CC1 ZINC000022576329 558499658 /nfs/dbraw/zinc/49/96/58/558499658.db2.gz PJUPEYFAERZMPB-UHFFFAOYSA-N -1 3 409.486 2.227 50 0 HEAAHM O=C(NCc1cccnc1)[C@@H](Cc1ccccc1)[N-]S(=O)(=O)c1ccccc1F ZINC000022688019 558504619 /nfs/dbraw/zinc/50/46/19/558504619.db2.gz ATPKQAJJAKNJPD-LJQANCHMSA-N -1 3 413.474 2.427 50 0 HEAAHM O=C(CN1CCN(Cc2nc(=O)c3c(-c4ccccc4)csc3[n-]2)CC1)NC1CC1 ZINC000022776757 558509570 /nfs/dbraw/zinc/50/95/70/558509570.db2.gz CJSSDJHWLCQMOV-UHFFFAOYSA-N -1 3 423.542 2.048 50 0 HEAAHM COc1cc(OC)cc(C(=O)NCc2nc3c(cnn3-c3ccccc3)c(=O)[n-]2)c1 ZINC000013683343 558567958 /nfs/dbraw/zinc/56/79/58/558567958.db2.gz IZPWODSRYFQQQF-UHFFFAOYSA-N -1 3 405.414 2.056 50 0 HEAAHM COc1ccc([N-]S(=O)(=O)c2ccc(N3C(=O)C(C)(C)CS3(=O)=O)cc2)cc1 ZINC000013726382 558584584 /nfs/dbraw/zinc/58/45/84/558584584.db2.gz UMKQDMLYSJYIEA-UHFFFAOYSA-N -1 3 424.500 2.199 50 0 HEAAHM CN(Cc1nc2ccsc2c(=O)[n-]1)C(=O)[C@H]1CCCN(C(=O)c2ccco2)C1 ZINC000024746172 558609575 /nfs/dbraw/zinc/60/95/75/558609575.db2.gz JDERMYZSALWBMP-LBPRGKRZSA-N -1 3 400.460 2.088 50 0 HEAAHM COc1cc(CN(C)C(=O)CC[C@H]2NC(=O)[N-]C2=O)ccc1OCc1ccccc1 ZINC000013986204 558610659 /nfs/dbraw/zinc/61/06/59/558610659.db2.gz LECNNMWKSYPPNC-QGZVFWFLSA-N -1 3 411.458 2.221 50 0 HEAAHM CCn1nnc2cc(C(=O)O[C@H](C)C(=O)c3ccc([N-]S(C)(=O)=O)cc3)ccc21 ZINC000024843483 558617183 /nfs/dbraw/zinc/61/71/83/558617183.db2.gz LOXLFODTCWIJQB-GFCCVEGCSA-N -1 3 416.459 2.251 50 0 HEAAHM Cc1noc(C)c1S(=O)(=O)[N-]Cc1nnc2c(Cl)cc(C(F)(F)F)cn12 ZINC000014188049 558631894 /nfs/dbraw/zinc/63/18/94/558631894.db2.gz RKVGPYNFTGRMMA-UHFFFAOYSA-N -1 3 409.777 2.485 50 0 HEAAHM CCOC(=O)[C@H]1CCCN(C(=O)c2ccc(Cl)c(S(=O)(=O)[N-]C3CC3)c2)C1 ZINC000025438976 558641210 /nfs/dbraw/zinc/64/12/10/558641210.db2.gz ADFNSSZNFOUMOL-ZDUSSCGKSA-N -1 3 414.911 2.196 50 0 HEAAHM COCCNC(=O)C1(c2ccc([N-]S(=O)(=O)c3ccc(OC)cc3)cc2)CC1 ZINC000033274616 558764425 /nfs/dbraw/zinc/76/44/25/558764425.db2.gz GTNMHORNCVWYMY-UHFFFAOYSA-N -1 3 404.488 2.290 50 0 HEAAHM O=C([O-])[C@H](CC(=O)Nc1cccc(O)c1)CN1CCN(c2ccc(F)cc2)CC1 ZINC000071282965 558765356 /nfs/dbraw/zinc/76/53/56/558765356.db2.gz FBYPPBIJQJZPNZ-OAHLLOKOSA-N -1 3 401.438 2.383 50 0 HEAAHM Cc1cccc(S(=O)(=O)[N-]c2cc(C(=O)NC(C)C)ccc2N2CCNCC2)c1 ZINC000033033804 558857770 /nfs/dbraw/zinc/85/77/70/558857770.db2.gz HJESCVCPXSDFMQ-UHFFFAOYSA-N -1 3 416.547 2.344 50 0 HEAAHM CCCNC(=O)c1ccc(N2CCNCC2)c([N-]S(=O)(=O)c2ccccc2)c1 ZINC000033034188 558858282 /nfs/dbraw/zinc/85/82/82/558858282.db2.gz PIEWGYJWNHFLOH-UHFFFAOYSA-N -1 3 402.520 2.037 50 0 HEAAHM CCCNC(=O)c1ccc(N2CCNCC2)c([N-]S(=O)(=O)c2cccc(C)c2)c1 ZINC000033034222 558858446 /nfs/dbraw/zinc/85/84/46/558858446.db2.gz QDOBOQONCTUJRO-UHFFFAOYSA-N -1 3 416.547 2.345 50 0 HEAAHM O=C(c1ccc2c(c1)OCO2)N1C[C@@H]2C[C@H]1C[C@@H]2[N-]S(=O)(=O)c1cccs1 ZINC000097087901 558991222 /nfs/dbraw/zinc/99/12/22/558991222.db2.gz KEBZGCKTPUIROB-IHRRRGAJSA-N -1 3 406.485 2.058 50 0 HEAAHM C[C@H](NC(=O)c1cnc(Cc2c(Cl)cccc2Cl)[n-]c1=O)c1nncn1C ZINC000091617081 559072454 /nfs/dbraw/zinc/07/24/54/559072454.db2.gz GXHUWGKTNPQDIP-VIFPVBQESA-N -1 3 407.261 2.287 50 0 HEAAHM Cc1ccccc1[N-]S(=O)(=O)c1c(C)cc(N2C(=O)CCS2(=O)=O)cc1C ZINC000011858129 559262639 /nfs/dbraw/zinc/26/26/39/559262639.db2.gz PSGVNNVCBAXIMC-UHFFFAOYSA-N -1 3 408.501 2.479 50 0 HEAAHM COc1c2c(cc3c1[C@@H](c1c(=O)[nH]c(=S)n(C4CC4)c1[O-])N(C)CC3)OCO2 ZINC000100751014 559262844 /nfs/dbraw/zinc/26/28/44/559262844.db2.gz PWGHRTPTKRAICO-AWEZNQCLSA-N -1 3 403.460 2.261 50 0 biogenic HEAAHM CCc1ccc([N-]S(=O)(=O)c2ccc(N3C(=O)[C@H](C)CS3(=O)=O)cc2)cc1 ZINC000011858208 559263007 /nfs/dbraw/zinc/26/30/07/559263007.db2.gz IIYOSQQICZBHLI-CYBMUJFWSA-N -1 3 408.501 2.362 50 0 HEAAHM COc1ccc(/C=C/c2nc(-c3ccccc3[O-])n(S(=O)(=O)N(C)C)n2)cc1 ZINC000005274343 560561291 /nfs/dbraw/zinc/56/12/91/560561291.db2.gz FFRFLJYSDXORMK-JLHYYAGUSA-N -1 3 400.460 2.484 50 0 HEAAHM CCOc1ccc([N-]S(=O)(=O)c2cc(C(=O)N[C@@H](C)C(=O)OC)ccc2C)cc1 ZINC000007985174 560636342 /nfs/dbraw/zinc/63/63/42/560636342.db2.gz VSOUCSWTJIYZIP-AWEZNQCLSA-N -1 3 420.487 2.486 50 0 HEAAHM C[C@H]([N-]S(=O)(=O)c1ccccc1C(F)(F)F)C(=O)N=c1[nH]c2ccccc2[nH]1 ZINC000017304607 560707260 /nfs/dbraw/zinc/70/72/60/560707260.db2.gz VGUTXCKMEPCUAI-JTQLQIEISA-N -1 3 412.393 2.309 50 0 HEAAHM CCOC(=O)c1cn[n-]c1S(=O)(=O)N1CCN(c2cc(Cl)ccc2C)CC1 ZINC000017306778 560707314 /nfs/dbraw/zinc/70/73/14/560707314.db2.gz IRAZMLFSQJYKHE-UHFFFAOYSA-N -1 3 412.899 2.059 50 0 HEAAHM CCOC(=O)c1c[n-]nc1S(=O)(=O)N1CCN(c2cc(Cl)ccc2C)CC1 ZINC000017306778 560707315 /nfs/dbraw/zinc/70/73/15/560707315.db2.gz IRAZMLFSQJYKHE-UHFFFAOYSA-N -1 3 412.899 2.059 50 0 HEAAHM O=c1c(CN2CCSCC2)coc([O-])c1CN1CCN(Cc2ccccc2)CC1 ZINC000101374345 560793496 /nfs/dbraw/zinc/79/34/96/560793496.db2.gz XFYDTKMUNMUYDH-UHFFFAOYSA-N -1 3 415.559 2.212 50 0 HEAAHM O=c1occ(CN2CCSCC2)c([O-])c1CN1CCN(Cc2ccccc2)CC1 ZINC000101374345 560793497 /nfs/dbraw/zinc/79/34/97/560793497.db2.gz XFYDTKMUNMUYDH-UHFFFAOYSA-N -1 3 415.559 2.212 50 0 HEAAHM COc1ccccc1-c1nc([N-]C(=O)c2nc(N3CCOCC3)ncc2Cl)n[nH]1 ZINC000048279585 568435856 /nfs/dbraw/zinc/43/58/56/568435856.db2.gz SACAFUHKNYMYDS-UHFFFAOYSA-N -1 3 415.841 2.013 50 0 HEAAHM Cc1noc(C)c1S(=O)(=O)[N-]C1CCN(c2cc(C(F)(F)F)ncn2)CC1 ZINC000390831071 568592278 /nfs/dbraw/zinc/59/22/78/568592278.db2.gz PLHJHTDLPQFOFA-UHFFFAOYSA-N -1 3 405.402 2.048 50 0 HEAAHM COc1nn(C)cc1C(=O)[N-]c1nnc(SCC(=O)OCc2ccccc2)s1 ZINC000021011401 568657551 /nfs/dbraw/zinc/65/75/51/568657551.db2.gz DCMSFTYDTRZOAI-UHFFFAOYSA-N -1 3 419.488 2.368 50 0 HEAAHM CC[C@@]1(C)NC(=O)N([N-]S(=O)(=O)Cc2ccc(Cl)cc2Br)C1=O ZINC000225657185 568660811 /nfs/dbraw/zinc/66/08/11/568660811.db2.gz RAGVKJGXWMLITP-CYBMUJFWSA-N -1 3 424.704 2.157 50 0 HEAAHM Cc1cccc(C)c1OCC(=O)N1CCC[C@@H](c2n[nH]cc2[N-]S(C)(=O)=O)C1 ZINC000095998660 568679905 /nfs/dbraw/zinc/67/99/05/568679905.db2.gz FHWOEDBPOKERHS-OAHLLOKOSA-N -1 3 406.508 2.183 50 0 HEAAHM Cc1cccc(C)c1OCC(=O)N1CCC[C@@H](c2[nH]ncc2[N-]S(C)(=O)=O)C1 ZINC000095998660 568679907 /nfs/dbraw/zinc/67/99/07/568679907.db2.gz FHWOEDBPOKERHS-OAHLLOKOSA-N -1 3 406.508 2.183 50 0 HEAAHM O=C(NCCc1ccccc1)N1C[C@H]2C[C@@H]1[C@@H]([N-]S(=O)(=O)c1cccs1)C2 ZINC000096095764 568688538 /nfs/dbraw/zinc/68/85/38/568688538.db2.gz GWZDRXSCRYHOKY-IXDOHACOSA-N -1 3 405.545 2.442 50 0 HEAAHM COc1ccc(CNC(=O)N2C[C@H]3C[C@@H]2[C@@H]([N-]S(=O)(=O)c2cccs2)C3)cc1 ZINC000096095767 568688625 /nfs/dbraw/zinc/68/86/25/568688625.db2.gz AHVUXIIPLOFJIA-HYVNUMGLSA-N -1 3 421.544 2.408 50 0 HEAAHM Cc1ccc(/C=C/S(=O)(=O)[N-]c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 ZINC000096137201 568702246 /nfs/dbraw/zinc/70/22/46/568702246.db2.gz QKDBLCBOALPZCZ-XNTDXEJSSA-N -1 3 422.528 2.429 50 0 HEAAHM NS(=O)(=O)c1ccc(CC[N-]S(=O)(=O)c2cccc(Cl)c2Cl)cc1 ZINC000002646443 568795187 /nfs/dbraw/zinc/79/51/87/568795187.db2.gz MKFGBPRUJPHKKC-UHFFFAOYSA-N -1 3 409.316 2.162 50 0 HEAAHM COC(=O)c1cc(S(=O)(=O)[N-]Cc2ccc(OC)c(OC)c2)cc(F)c1F ZINC000083960329 568928178 /nfs/dbraw/zinc/92/81/78/568928178.db2.gz SDKQKBMZVCBEGC-UHFFFAOYSA-N -1 3 401.387 2.247 50 0 HEAAHM O=c1cc(Cc2nnc(SCc3cccnc3)n2-c2ccc(F)cc2)[nH]c(=O)[n-]1 ZINC000004061432 568937210 /nfs/dbraw/zinc/93/72/10/568937210.db2.gz VSLMPRVEQLTNNJ-UHFFFAOYSA-N -1 3 410.434 2.061 50 0 HEAAHM CC[C@](C)(C(=O)NC1CCCCC1)N(C(=O)C[C@@H]1NC(=O)[N-]C1=O)c1ccccc1 ZINC000004128409 568945221 /nfs/dbraw/zinc/94/52/21/568945221.db2.gz YUFWDTYSIGTVDM-HTAPYJJXSA-N -1 3 414.506 2.235 50 0 HEAAHM C[C@@H](OC(=O)CC[N-]S(=O)(=O)c1cccs1)C(=O)N1[C@H](C)CCC[C@@H]1C ZINC000012786704 568960423 /nfs/dbraw/zinc/96/04/23/568960423.db2.gz DRBAUQFPKVEDHV-HZSPNIEDSA-N -1 3 402.538 2.138 50 0 HEAAHM Cc1ccc(N2CCN(C(=O)C=C3[N-]S(=O)(=O)c4ccccc4N3)CC2)c(C)c1 ZINC000015678490 568966508 /nfs/dbraw/zinc/96/65/08/568966508.db2.gz UKUSJJPCYKZSLI-UHFFFAOYSA-N -1 3 412.515 2.364 50 0 HEAAHM C[C@]1(CCc2ccccc2)NC(=O)N([N-]C(=O)c2ccc(-c3nnco3)cc2)C1=O ZINC000008131343 568975434 /nfs/dbraw/zinc/97/54/34/568975434.db2.gz LXSKSLBVWUNQBP-OAQYLSRUSA-N -1 3 405.414 2.325 50 0 HEAAHM CCN1CCN(c2ccc(NS(=O)(=O)c3cccc(F)c3)cc2C(=O)[O-])CC1 ZINC000064580590 569068519 /nfs/dbraw/zinc/06/85/19/569068519.db2.gz SZRAWCULZDUJFB-UHFFFAOYSA-N -1 3 407.467 2.467 50 0 HEAAHM CCOC(=O)c1c([N-]C(=O)C(=O)NCc2ccccn2)sc2c1CC(C)(C)OC2 ZINC000006672253 569087053 /nfs/dbraw/zinc/08/70/53/569087053.db2.gz AMMRVOOANYPAGT-UHFFFAOYSA-N -1 3 417.487 2.426 50 0 HEAAHM CCOC(=O)c1c([N-]C(=O)C(=O)NCc2ccncc2)sc2c1CC(C)(C)OC2 ZINC000006671722 569087139 /nfs/dbraw/zinc/08/71/39/569087139.db2.gz UNGFKSZJKWSTFJ-UHFFFAOYSA-N -1 3 417.487 2.426 50 0 HEAAHM Cc1ccc(C[N-]S(=O)(=O)c2cc(-c3noc(C(=O)N4CCCC4)n3)cs2)o1 ZINC000065097453 569176534 /nfs/dbraw/zinc/17/65/34/569176534.db2.gz UAJCBWKMXNPLSV-UHFFFAOYSA-N -1 3 422.488 2.414 50 0 HEAAHM C[C@@H](OC(=O)Cc1ccc2c(c1)OCCO2)C(=O)c1ccc([N-]S(C)(=O)=O)cc1 ZINC000007026502 569201695 /nfs/dbraw/zinc/20/16/95/569201695.db2.gz IIVPYYYNJRSLIZ-CYBMUJFWSA-N -1 3 419.455 2.186 50 0 HEAAHM CCOC(=O)C[C@H](c1c[nH]nc1-c1ccc(OC)cc1)c1oc(CO)cc(=O)c1[O-] ZINC000071284338 569252123 /nfs/dbraw/zinc/25/21/23/569252123.db2.gz SVFDEZMEHUIHEA-OAHLLOKOSA-N -1 3 414.414 2.322 50 0 HEAAHM Cc1nc(N2CCOCC2)[n-]c(=O)c1CCC(=O)N[C@H](C)c1ccccc1Cl ZINC000014408605 569259881 /nfs/dbraw/zinc/25/98/81/569259881.db2.gz CZSAKRZEDNYVFD-CYBMUJFWSA-N -1 3 404.898 2.378 50 0 HEAAHM Cc1ccc(-n2nnnc2C[N-]S(=O)(=O)c2ccc(Br)cc2)cc1 ZINC000017052291 569272664 /nfs/dbraw/zinc/27/26/64/569272664.db2.gz XONHJNNNDJSRSD-UHFFFAOYSA-N -1 3 408.281 2.212 50 0 HEAAHM O=c1[nH]c([O-])c([C@@H]2NCCc3c4ccccc4[nH]c32)c(=O)n1CCc1ccc(F)cc1 ZINC000002130077 569286457 /nfs/dbraw/zinc/28/64/57/569286457.db2.gz SQJFGFRYTXTCLK-FQEVSTJZSA-N -1 3 420.444 2.340 50 0 biogenic HEAAHM Cc1ccc([N-]S(=O)(=O)CCOCCN2C(=O)c3ccccc3C2=O)cc1F ZINC000328595816 569415995 /nfs/dbraw/zinc/41/59/95/569415995.db2.gz FNNMXMOBEXNCAA-UHFFFAOYSA-N -1 3 406.435 2.189 50 0 HEAAHM C[C@]1(c2cccc(NC(=O)CCc3cnn(-c4ccccc4)c3)c2)NC(=O)[N-]C1=O ZINC000040111207 571169481 /nfs/dbraw/zinc/16/94/81/571169481.db2.gz CZDSZSQXXUHMRE-JOCHJYFZSA-N -1 3 403.442 2.498 50 0 HEAAHM COc1ccc(C[C@H](NC(=O)CC[C@H]2NC(=O)[N-]C2=O)c2ccc(OC)cc2)cc1 ZINC000009315588 571247394 /nfs/dbraw/zinc/24/73/94/571247394.db2.gz KSPGYFVETJZEGU-MOPGFXCFSA-N -1 3 411.458 2.092 50 0 HEAAHM COC(=O)CC1CCN(C(=O)COc2cc([O-])c3c(c2)OC(C)(C)CC3=O)CC1 ZINC000070666502 571272299 /nfs/dbraw/zinc/27/22/99/571272299.db2.gz UKMXFDHAZLOVHV-UHFFFAOYSA-N -1 3 405.447 2.317 50 0 biogenic HEAAHM O=C1c2ccccc2C(=O)N1CCSc1nc2c(cnn2-c2ccccc2)c(=O)[n-]1 ZINC000009646629 571276512 /nfs/dbraw/zinc/27/65/12/571276512.db2.gz YXTLVKYVFBZGOZ-UHFFFAOYSA-N -1 3 417.450 2.497 50 0 HEAAHM C[C@@H](OC(=O)[C@@H]1COc2ccccc2C1)C(=O)c1ccc([N-]S(C)(=O)=O)cc1 ZINC000032823865 525891027 /nfs/dbraw/zinc/89/10/27/525891027.db2.gz OJXIYBZDUDCFAO-CJNGLKHVSA-N -1 3 403.456 2.424 50 0 HEAAHM Cc1nn(C)c(C)c1NC(=O)c1cc(C(C)C)nc2c1c(=O)[n-]c(=O)n2CC(C)C ZINC000032455795 527651397 /nfs/dbraw/zinc/65/13/97/527651397.db2.gz HDNTUHZMURVZDI-UHFFFAOYSA-N -1 3 412.494 2.467 50 0 HEAAHM COc1ccccc1[C@@H](c1sc2nc(C)nn2c1[O-])N1CCC(C(N)=O)CC1 ZINC000022627589 557113727 /nfs/dbraw/zinc/11/37/27/557113727.db2.gz TUCYVFYGJLJDJH-HNNXBMFYSA-N -1 3 401.492 2.100 50 0 HEAAHM O=S(=O)([N-][C@@H]1CCCC[C@H]1NS(=O)(=O)c1cccs1)c1cccs1 ZINC000004694411 557582005 /nfs/dbraw/zinc/58/20/05/557582005.db2.gz JGUXBPYJTLTAIG-VXGBXAGGSA-N -1 3 406.576 2.378 50 0 HEAAHM Cn1c(=O)oc2cc(S(=O)(=O)[N-]CCOc3ccc(F)cc3)c(Cl)cc21 ZINC000005428871 557653217 /nfs/dbraw/zinc/65/32/17/557653217.db2.gz WDFZAWSTYSBZNT-UHFFFAOYSA-N -1 3 400.815 2.281 50 0 HEAAHM CCc1nc2sc([C@@H](c3ccccc3F)N3CCC(C(N)=O)CC3)c([O-])n2n1 ZINC000022853747 557840492 /nfs/dbraw/zinc/84/04/92/557840492.db2.gz ITSJVPJIXABAIZ-OAHLLOKOSA-N -1 3 403.483 2.485 50 0 HEAAHM COc1ccc(S(=O)(=O)N2CCC(NC(=O)c3ccc(C)cc3[O-])CC2)cc1 ZINC000022378170 558484520 /nfs/dbraw/zinc/48/45/20/558484520.db2.gz ZOCJXBRJBJFOAC-UHFFFAOYSA-N -1 3 404.488 2.292 50 0 HEAAHM COC(=O)c1sccc1S(=O)(=O)[N-]Cc1cc(OC)c(OC)cc1OC ZINC000023401660 558556695 /nfs/dbraw/zinc/55/66/95/558556695.db2.gz AOWHGXSNFDAXDU-UHFFFAOYSA-N -1 3 401.462 2.039 50 0 HEAAHM COc1cc(CN(C)C(=O)CC[C@@H]2NC(=O)[N-]C2=O)ccc1OCc1ccccc1 ZINC000013986200 558610541 /nfs/dbraw/zinc/61/05/41/558610541.db2.gz LECNNMWKSYPPNC-KRWDZBQOSA-N -1 3 411.458 2.221 50 0 HEAAHM Cc1ccc(-n2ncc3c2nc(SCC(=O)N2C[C@H](C)O[C@@H](C)C2)[n-]c3=O)cc1 ZINC000014202001 558637367 /nfs/dbraw/zinc/63/73/67/558637367.db2.gz QZMVDBNHTGXBOG-KBPBESRZSA-N -1 3 413.503 2.145 50 0 HEAAHM O=C([O-])[C@@H](CC(=O)Nc1cccc(O)c1)CN1CCN(c2ccc(F)cc2)CC1 ZINC000071282964 558765393 /nfs/dbraw/zinc/76/53/93/558765393.db2.gz FBYPPBIJQJZPNZ-HNNXBMFYSA-N -1 3 401.438 2.383 50 0 HEAAHM Cc1nc(C)c(CCC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)c(=O)[n-]1 ZINC000016469183 558792818 /nfs/dbraw/zinc/79/28/18/558792818.db2.gz BYPVICUVZSCUTQ-UHFFFAOYSA-N -1 3 418.519 2.133 50 0 HEAAHM CCN1CCN(c2ncc(-c3cc(=O)[n-]c(Nc4ccccc4OC)n3)c(C)n2)CC1 ZINC000036235729 558798477 /nfs/dbraw/zinc/79/84/77/558798477.db2.gz YPTYVCXWEJZRLA-UHFFFAOYSA-N -1 3 421.505 2.429 50 0 HEAAHM Cc1ccccc1S(=O)(=O)[N-]c1cc(C(=O)NC(C)C)ccc1N1CCNCC1 ZINC000033033792 558857801 /nfs/dbraw/zinc/85/78/01/558857801.db2.gz PFMILKXVVGOJML-UHFFFAOYSA-N -1 3 416.547 2.344 50 0 HEAAHM Cc1cc(N2CCCCC2)nc(NCC[N-]S(=O)(=O)c2cc(F)ccc2F)n1 ZINC000067601878 558987471 /nfs/dbraw/zinc/98/74/71/558987471.db2.gz MOLFMZWKTSKBTH-UHFFFAOYSA-N -1 3 411.478 2.444 50 0 HEAAHM CC(=O)Nc1ccc(C(=O)N2CCC([N-]S(=O)(=O)c3cccs3)CC2)cc1 ZINC000011450551 559076616 /nfs/dbraw/zinc/07/66/16/559076616.db2.gz NMHBJINYOHRRNG-UHFFFAOYSA-N -1 3 407.517 2.290 50 0 HEAAHM CC(=O)Nc1cccc(C(=O)N2CCC([N-]S(=O)(=O)c3cccs3)CC2)c1 ZINC000011451002 559076720 /nfs/dbraw/zinc/07/67/20/559076720.db2.gz PAMKLSWUEWOXKC-UHFFFAOYSA-N -1 3 407.517 2.290 50 0 HEAAHM COC(=O)c1sccc1NC(=O)C[C@H](CN(C)Cc1c(C)nn(C)c1C)C(=O)[O-] ZINC000072403300 559190124 /nfs/dbraw/zinc/19/01/24/559190124.db2.gz FHNVEXLLNBCOOK-CYBMUJFWSA-N -1 3 422.507 2.046 50 0 HEAAHM CNC(=O)c1ccc(C[N-]S(=O)(=O)c2cc(Br)cnc2Cl)cc1 ZINC000056036968 559193889 /nfs/dbraw/zinc/19/38/89/559193889.db2.gz JYZMPCAATZBIGG-UHFFFAOYSA-N -1 3 418.700 2.336 50 0 HEAAHM CCc1ccc([N-]S(=O)(=O)c2ccc(N3C(=O)[C@@H](C)CS3(=O)=O)cc2)cc1 ZINC000011858207 559262797 /nfs/dbraw/zinc/26/27/97/559262797.db2.gz IIYOSQQICZBHLI-ZDUSSCGKSA-N -1 3 408.501 2.362 50 0 HEAAHM Cc1c(NC(=O)C[C@H](NCc2ccccc2)C(=O)[O-])c(=O)n(-c2ccccc2)n1C ZINC000005258943 560551049 /nfs/dbraw/zinc/55/10/49/560551049.db2.gz FGWWWTIKOXLQJU-SFHVURJKSA-N -1 3 408.458 2.056 50 0 HEAAHM COCCn1c(N)c(N(Cc2ccccc2)C(=O)C=Cc2ccccc2)c(=O)[n-]c1=O ZINC000006552365 560631764 /nfs/dbraw/zinc/63/17/64/560631764.db2.gz WTMIADWGMNZDRB-OUKQBFOZSA-N -1 3 420.469 2.012 50 0 HEAAHM COc1ccc([C@@H]2N[C@H](C(=O)[O-])[C@H]3C(=O)N(c4c(C)cccc4C)C(=O)[C@H]23)c(OC)c1 ZINC000106937974 560894833 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HEAAHM CCN(CC)S(=O)(=O)c1ccc(C(=O)[N-]c2nnc(-c3cc(C)n(C)n3)o2)cc1 ZINC000012442998 568725087 /nfs/dbraw/zinc/72/50/87/568725087.db2.gz WNGSGDIJQOYZQR-UHFFFAOYSA-N -1 3 418.479 2.061 50 0 HEAAHM O=C(CCNC(=O)c1cccc(S(=O)(=O)[N-]c2ccccc2F)c1)N1CCCC1 ZINC000025254151 568761699 /nfs/dbraw/zinc/76/16/99/568761699.db2.gz UJZFDVXLXFYHPT-UHFFFAOYSA-N -1 3 419.478 2.369 50 0 HEAAHM CC[C@@](C)(C(=O)NC1CCCC1)N(C(=O)C[C@@H]1NC(=O)[N-]C1=O)c1ccc(C)cc1 ZINC000002494341 568776252 /nfs/dbraw/zinc/77/62/52/568776252.db2.gz IIGCUMQYEWJQSS-JTSKRJEESA-N -1 3 414.506 2.154 50 0 HEAAHM COc1ccc(-c2ccc(S(=O)(=O)N3CC[C@@H](n4c([O-])coc4=O)C3)cc2)cc1 ZINC000225704077 568779285 /nfs/dbraw/zinc/77/92/85/568779285.db2.gz FTMUQUQROBDZKN-MRXNPFEDSA-N -1 3 416.455 2.104 50 0 HEAAHM Cc1cc(=NC(=O)CCc2ncc(-c3ccccc3)o2)n([C@@H]2CCS(=O)(=O)C2)[n-]1 ZINC000334159234 568863144 /nfs/dbraw/zinc/86/31/44/568863144.db2.gz TVRBSJXEKXMPAK-MRXNPFEDSA-N -1 3 414.487 2.199 50 0 HEAAHM 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569235304 /nfs/dbraw/zinc/23/53/04/569235304.db2.gz GUVDJMAIEYBVSC-KRWDZBQOSA-N -1 3 404.488 2.470 50 0 HEAAHM C[C@@]([N-]S(=O)(=O)c1ccc(F)cc1Br)(C(N)=O)c1ccccc1 ZINC000078720284 569420039 /nfs/dbraw/zinc/42/00/39/569420039.db2.gz FPGAQWBDINWBJV-HNNXBMFYSA-N -1 3 401.257 2.267 50 0 HEAAHM CC(C)[C@@H](NC(=O)c1cccs1)C(=O)Nc1cccc([C@@]2(C)NC(=O)[N-]C2=O)c1 ZINC000040117811 571174748 /nfs/dbraw/zinc/17/47/48/571174748.db2.gz KTDWBZRGCLOPCC-FOIQADDNSA-N -1 3 414.487 2.196 50 0 HEAAHM C[C@@H](OC(=O)Cn1[n-]c(=O)c2ccccc2c1=O)C(=O)Nc1ccc(F)cc1Cl ZINC000009032551 571212734 /nfs/dbraw/zinc/21/27/34/571212734.db2.gz NHPFHLKFLAXLFV-SNVBAGLBSA-N -1 3 419.796 2.465 50 0 HEAAHM Cn1nc(C(=O)[N-]n2cnc3scc(-c4ccco4)c3c2=O)c2ccccc2c1=O ZINC000009465025 571260849 /nfs/dbraw/zinc/26/08/49/571260849.db2.gz MBRVJURCUJPEKE-UHFFFAOYSA-N -1 3 419.422 2.349 50 0 HEAAHM Cc1ccnc2nc(C(=O)[N-]c3cc(S(=O)(=O)N4CCCC4)ccc3Cl)nn21 ZINC000009509736 571264032 /nfs/dbraw/zinc/26/40/32/571264032.db2.gz 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401.517 2.084 50 0 HEAAHM O=C(c1ccc(N2CCNCC2)c([N-]S(=O)(=O)c2cccs2)c1)N1CCCC1 ZINC000033033291 558857516 /nfs/dbraw/zinc/85/75/16/558857516.db2.gz QOEZTXAXHXNPNX-UHFFFAOYSA-N -1 3 420.560 2.195 50 0 HEAAHM CC(C)NC(=O)c1ccc(N2CCNCC2)c([N-]S(=O)(=O)c2ccccc2F)c1 ZINC000033033794 558857696 /nfs/dbraw/zinc/85/76/96/558857696.db2.gz CXVHVLNGCLXEJC-UHFFFAOYSA-N -1 3 420.510 2.174 50 0 HEAAHM CCc1ccc(S(=O)(=O)[N-]c2cc(C(=O)N(C)C)ccc2N2CCNCC2)cc1 ZINC000033033458 558857807 /nfs/dbraw/zinc/85/78/07/558857807.db2.gz BBDBRDRWYAETOO-UHFFFAOYSA-N -1 3 416.547 2.161 50 0 HEAAHM CCNC(=O)c1ccc(N2CCNCC2)c([N-]S(=O)(=O)c2ccc(C)c(C)c2)c1 ZINC000033034153 558858333 /nfs/dbraw/zinc/85/83/33/558858333.db2.gz VSCPKGJNWUBIQF-UHFFFAOYSA-N -1 3 416.547 2.264 50 0 HEAAHM O=C1COc2cc(S(=O)(=O)[N-]CCN3CCCc4ccccc43)c(Cl)cc2N1 ZINC000058369378 558922586 /nfs/dbraw/zinc/92/25/86/558922586.db2.gz SHXWGLHRZUDQIS-UHFFFAOYSA-N -1 3 421.906 2.402 50 0 HEAAHM O=S(=O)([N-]CCNc1ccc(-n2cccn2)nn1)c1ccccc1C(F)(F)F 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VTWRDCVTJZVHIN-UHFFFAOYSA-N -1 3 419.909 2.153 50 0 HEAAHM COc1ccc(N2C(=O)C[C@@H](N3CCC(C(=O)Nc4ccccc4[O-])CC3)C2=O)cc1 ZINC000101490831 560795919 /nfs/dbraw/zinc/79/59/19/560795919.db2.gz YBAWIYWNNRJJJU-LJQANCHMSA-N -1 3 423.469 2.383 50 0 HEAAHM Nc1nc([O-])c([C@@]2(O)C(=O)N(Cc3c(F)cccc3Cl)c3ccccc32)s1 ZINC000101505169 560796611 /nfs/dbraw/zinc/79/66/11/560796611.db2.gz XDCMJIAGAMCDCL-RDTXWAMCSA-N -1 3 405.838 2.170 50 0 HEAAHM O=C(CSc1nc2c(nc[n-]c2=O)n1C[C@H]1CCCO1)Nc1cccc(F)c1 ZINC000046031473 568424539 /nfs/dbraw/zinc/42/45/39/568424539.db2.gz VFQVFDPXMUKAIG-CYBMUJFWSA-N -1 3 403.439 2.169 50 0 HEAAHM CSc1nc2c(c(=O)[n-]1)C(C(=O)Nc1ccccc1Br)CC(=O)N2 ZINC000046073735 568426586 /nfs/dbraw/zinc/42/65/86/568426586.db2.gz OQFCGDYKCOLRAO-SSDOTTSWSA-N -1 3 409.265 2.319 50 0 HEAAHM O=C(NCc1nc2c(cnn2-c2ccccc2)c(=O)[n-]1)c1ccc(Br)o1 ZINC000012323389 568471393 /nfs/dbraw/zinc/47/13/93/568471393.db2.gz ORUDRMZANTWIDL-UHFFFAOYSA-N -1 3 414.219 2.394 50 0 HEAAHM COc1ccc(CNC(=O)Cn2ccc3c2cccc3[N-]S(C)(=O)=O)cc1OC ZINC000218422437 568480134 /nfs/dbraw/zinc/48/01/34/568480134.db2.gz AJBMLVCJBNTYCN-UHFFFAOYSA-N -1 3 417.487 2.346 50 0 HEAAHM CN(Cc1ccc2c(c1)OCO2)C(=O)CC[N-]S(=O)(=O)c1ccc(F)c(F)c1 ZINC000008342349 568498560 /nfs/dbraw/zinc/49/85/60/568498560.db2.gz BAGQFTKQWKMBMQ-UHFFFAOYSA-N -1 3 412.414 2.021 50 0 HEAAHM CC(C)CC(=O)NCCc1ccc(S(=O)(=O)[N-][C@@H]2CCN(CC3CC3)C2)s1 ZINC000095455481 568616997 /nfs/dbraw/zinc/61/69/97/568616997.db2.gz ZEVONMYFNNFXIK-MRXNPFEDSA-N -1 3 413.609 2.216 50 0 HEAAHM COc1ccccc1-c1nc(NC(=O)C2CCN(C(=O)c3cccnc3)CC2)n[n-]1 ZINC000040154201 568626067 /nfs/dbraw/zinc/62/60/67/568626067.db2.gz VVRYJEFXIMMEFD-UHFFFAOYSA-N -1 3 406.446 2.366 50 0 HEAAHM COCc1cc(=O)c([O-])c([C@@H](CC(=O)OC)c2cc(OC)c(OC)cc2OC)o1 ZINC000096115134 568694668 /nfs/dbraw/zinc/69/46/68/568694668.db2.gz YNXUXOFJRJSYBD-ZDUSSCGKSA-N -1 3 408.403 2.213 50 0 biogenic HEAAHM CN1CCN(c2nc3c(c(=O)[n-]2)[C@@H](c2cccc(Br)c2)CC(=O)N3)CC1 ZINC000670416192 568768160 /nfs/dbraw/zinc/76/81/60/568768160.db2.gz XNAUJHGBPLMVSK-CYBMUJFWSA-N -1 3 418.295 2.171 50 0 HEAAHM CCOC(=O)c1cc(-c2ccc(Cl)cc2)nc2c1c(=O)[n-]c(=O)n2CCOC ZINC000002659702 568798677 /nfs/dbraw/zinc/79/86/77/568798677.db2.gz CAQBGBVWJBALIK-UHFFFAOYSA-N -1 3 403.822 2.228 50 0 HEAAHM Cc1cc(=NC(=O)Cc2ccc3c(c2)CCC(C)(C)O3)n([C@H]2CCS(=O)(=O)C2)[n-]1 ZINC000334159295 568863357 /nfs/dbraw/zinc/86/33/57/568863357.db2.gz VOCCDTGLFORQRJ-KRWDZBQOSA-N -1 3 417.531 2.258 50 0 HEAAHM CCCN1CCC[C@@H](NC(=O)c2cn(CCc3ccccc3)cc(C(=O)[O-])c2=O)C1 ZINC000670444386 568903590 /nfs/dbraw/zinc/90/35/90/568903590.db2.gz NHRRSAROYBZVOJ-GOSISDBHSA-N -1 3 411.502 2.393 50 0 HEAAHM C[C@H]([N-]S(=O)(=O)c1ccccc1F)C(=O)N[C@@H](c1nccn1C)c1ccccc1 ZINC000012740977 568929097 /nfs/dbraw/zinc/92/90/97/568929097.db2.gz HBEMKLJCHAXGGX-KBXCAEBGSA-N -1 3 416.478 2.132 50 0 HEAAHM O=C([O-])C1CCN(S(=O)(=O)NC[C@@H](c2ccccc2)N2CCCCCC2)CC1 ZINC000670455424 568930580 /nfs/dbraw/zinc/93/05/80/568930580.db2.gz QAYSQXKRCVITPN-IBGZPJMESA-N -1 3 409.552 2.235 50 0 HEAAHM O=C(NCCn1[n-]c(=O)c2ccccc2c1=O)c1ccc(CSc2ncccn2)o1 ZINC000670457423 568941664 /nfs/dbraw/zinc/94/16/64/568941664.db2.gz DFWBKJVZOXZXIX-UHFFFAOYSA-N -1 3 423.454 2.207 50 0 HEAAHM CC[C@](C)(C(=O)NC1CCCCC1)N(C(=O)C[C@H]1NC(=O)[N-]C1=O)c1ccccc1 ZINC000004128407 568945170 /nfs/dbraw/zinc/94/51/70/568945170.db2.gz YUFWDTYSIGTVDM-VGOFRKELSA-N -1 3 414.506 2.235 50 0 HEAAHM C[C@H](OC(=O)Cn1[n-]c(=O)c2ccccc2c1=O)C(=O)Nc1ccc(Cl)cc1 ZINC000004278268 568958193 /nfs/dbraw/zinc/95/81/93/568958193.db2.gz RDIUGPABQGJGEM-NSHDSACASA-N -1 3 401.806 2.326 50 0 HEAAHM CCOC(=O)c1ccc(NC(=O)CSc2[n-]c(=O)nc(C)c2C(=O)OCC)cc1 ZINC000004317599 568962628 /nfs/dbraw/zinc/96/26/28/568962628.db2.gz WXKMXRFANSQBSC-UHFFFAOYSA-N -1 3 419.459 2.163 50 0 HEAAHM CCCC(=O)Nc1ccc(N2CCC(C(N)=O)(N3CCCCC3)CC2)cc1C(=O)[O-] ZINC000035422610 569036286 /nfs/dbraw/zinc/03/62/86/569036286.db2.gz NKSGLCKGSHQQJM-UHFFFAOYSA-N -1 3 416.522 2.434 50 0 HEAAHM CCOC[C@@H](O)CN(CC)Cc1nc(=O)c2c(C)c(C(=O)OC(C)C)sc2[n-]1 ZINC000036206853 569109520 /nfs/dbraw/zinc/10/95/20/569109520.db2.gz ZTNNAVDSGDODGQ-ZDUSSCGKSA-N -1 3 411.524 2.078 50 0 HEAAHM CC[C@@H](C)[N-]S(=O)(=O)c1cc2c(cc1Cl)N(Cc1noc(C)n1)C(=O)CO2 ZINC000065022374 569154552 /nfs/dbraw/zinc/15/45/52/569154552.db2.gz ZQIZBANHYDQQDO-SECBINFHSA-N -1 3 414.871 2.034 50 0 HEAAHM C[C@@H](OC(=O)c1cc(=O)[nH]c2ccccc21)C(=O)c1ccc([N-]S(C)(=O)=O)cc1 ZINC000006975662 569192436 /nfs/dbraw/zinc/19/24/36/569192436.db2.gz RYVLDYBRLRKGJU-GFCCVEGCSA-N -1 3 414.439 2.328 50 0 HEAAHM CCC(=O)N1CCc2sc(S(=O)(=O)[N-]Cc3ccc4c(c3)OCO4)cc2C1 ZINC000065196164 569194450 /nfs/dbraw/zinc/19/44/50/569194450.db2.gz IYHALSFBBFCZGK-UHFFFAOYSA-N -1 3 408.501 2.250 50 0 HEAAHM O=C(COc1ccc(Br)cc1F)[N-]N1C(=O)NC2(CCCCC2)C1=O ZINC000007200640 569228447 /nfs/dbraw/zinc/22/84/47/569228447.db2.gz OSWDCQXGOJMPFA-UHFFFAOYSA-N -1 3 414.231 2.253 50 0 HEAAHM CS(=O)(=O)Cc1cccc(C[N-]S(=O)(=O)c2cnccc2C(F)(F)F)c1 ZINC000170604005 569244179 /nfs/dbraw/zinc/24/41/79/569244179.db2.gz DELISKUVMXTFLG-UHFFFAOYSA-N -1 3 408.423 2.124 50 0 HEAAHM O=C(CNC(=O)c1c[n-]c2ccccc2c1=O)Nc1nc(-c2ccccn2)cs1 ZINC000040145027 571195008 /nfs/dbraw/zinc/19/50/08/571195008.db2.gz NWMRKPIIAQZIPT-UHFFFAOYSA-N -1 3 405.439 2.415 50 0 HEAAHM O=C(COC(=O)[C@@H]1CC(=O)N([N-]C(=O)c2ccccc2Cl)C1)c1ccc(F)cc1 ZINC000009591262 571271835 /nfs/dbraw/zinc/27/18/35/571271835.db2.gz YJKLHCPWHIBSSI-CYBMUJFWSA-N -1 3 418.808 2.399 50 0 HEAAHM COc1cccc(N2CCN(C[C@H](CC(=O)Nc3cccc(O)c3)C(=O)[O-])CC2)c1 ZINC000071281043 571290680 /nfs/dbraw/zinc/29/06/80/571290680.db2.gz UXUBQXPJZIYTJQ-INIZCTEOSA-N -1 3 413.474 2.252 50 0 HEAAHM CC(C)[C@H]([N-]S(=O)(=O)c1cccs1)C(=O)N1CCN(c2ccccc2)CC1 ZINC000004787511 132288490 /nfs/dbraw/zinc/28/84/90/132288490.db2.gz GWYAVGPKEATFAA-SFHVURJKSA-N -1 3 407.561 2.400 50 0 HEAAHM COC[C@@H]1CN(C(=O)c2c[n-]c3c(Cl)cc(Br)cc3c2=O)CCO1 ZINC000390832758 522502151 /nfs/dbraw/zinc/50/21/51/522502151.db2.gz BBGLSNGBINGXJM-JTQLQIEISA-N -1 3 415.671 2.431 50 0 HEAAHM COC[C@@H]1CN(C(=O)c2cnc3c(Cl)cc(Br)cc3c2[O-])CCO1 ZINC000390832758 522502156 /nfs/dbraw/zinc/50/21/56/522502156.db2.gz BBGLSNGBINGXJM-JTQLQIEISA-N -1 3 415.671 2.431 50 0 HEAAHM CC(=O)N1CCOc2cc(S(=O)(=O)[N-]Cc3ccc4c(c3)OCO4)c(Cl)cc21 ZINC000009439901 534801675 /nfs/dbraw/zinc/80/16/75/534801675.db2.gz LLMZCNNQNMMEFY-UHFFFAOYSA-N -1 3 424.862 2.293 50 0 HEAAHM COc1ccc([C@@H]2CCCN2C(=O)Cn2[n-]c(=O)c3ccccc3c2=O)cc1OC ZINC000032895132 525245074 /nfs/dbraw/zinc/24/50/74/525245074.db2.gz CKLNUUMHEXNOFR-KRWDZBQOSA-N -1 3 409.442 2.483 50 0 HEAAHM O=C([N-]c1nncs1)c1ccc(Br)c(S(=O)(=O)N2CCCC2)c1 ZINC000002850365 557404100 /nfs/dbraw/zinc/40/41/00/557404100.db2.gz FSGFTWSSDKHVSB-UHFFFAOYSA-N -1 3 417.310 2.337 50 0 HEAAHM Cc1c(NC(=O)c2ccc([N-]S(C)(=O)=O)cc2)c(=O)n(-c2ccccc2)n1C ZINC000005068520 557633903 /nfs/dbraw/zinc/63/39/03/557633903.db2.gz UTCOEPJHYBAZHH-UHFFFAOYSA-N -1 3 400.460 2.108 50 0 HEAAHM CCc1nc2sc([C@@H](c3cccc(OC)c3)N3CCC(C(N)=O)CC3)c([O-])n2n1 ZINC000022853804 557840552 /nfs/dbraw/zinc/84/05/52/557840552.db2.gz LTSDOXLHDBIJIU-MRXNPFEDSA-N -1 3 415.519 2.354 50 0 HEAAHM CCOc1cc(C2C(C(=O)OC)=CNC=C2C(=O)OC)cc(Br)c1[O-] ZINC000020109689 558334836 /nfs/dbraw/zinc/33/48/36/558334836.db2.gz FPTRFDVULCGTEU-UHFFFAOYSA-N -1 3 412.236 2.354 50 0 HEAAHM COc1ccc(-n2c(N)c(NC(=O)Nc3cccc(Cl)c3)c(=O)[n-]c2=O)cc1 ZINC000012371049 558389321 /nfs/dbraw/zinc/38/93/21/558389321.db2.gz RRIMBVQOBXHVDN-UHFFFAOYSA-N -1 3 401.810 2.414 50 0 biogenic,in-vitro HEAAHM CCN(CC)S(=O)(=O)c1ccc(C(=O)[N-]n2c(C)nc3sccc3c2=O)cc1 ZINC000021903985 558455018 /nfs/dbraw/zinc/45/50/18/558455018.db2.gz QDRACDQBRHHAAN-UHFFFAOYSA-N -1 3 420.516 2.181 50 0 HEAAHM CCn1nnc2cc(C(=O)O[C@@H](C)C(=O)c3ccc([N-]S(C)(=O)=O)cc3)ccc21 ZINC000024843478 558617217 /nfs/dbraw/zinc/61/72/17/558617217.db2.gz LOXLFODTCWIJQB-LBPRGKRZSA-N -1 3 416.459 2.251 50 0 HEAAHM CCn1cc(NC(=O)c2cc(C3CC3)nc3c2c(=O)[n-]c(=O)n3CC(C)C)ccc1=O ZINC000072272898 558692638 /nfs/dbraw/zinc/69/26/38/558692638.db2.gz VTOUPQZHFATFES-UHFFFAOYSA-N -1 3 423.473 2.052 50 0 HEAAHM O=C(CCn1[n-]c(=O)c2ccccc2c1=O)NCc1cccnc1OC1CCCC1 ZINC000029419281 558714866 /nfs/dbraw/zinc/71/48/66/558714866.db2.gz YLAMRLYOOXTMPB-UHFFFAOYSA-N -1 3 408.458 2.113 50 0 HEAAHM Cc1c(C(=O)NCc2nnc3n2CCC3)sc2[n-]c(Cc3ccccc3)nc(=O)c12 ZINC000030031511 558726612 /nfs/dbraw/zinc/72/66/12/558726612.db2.gz PSEGMYUXPKDLQQ-UHFFFAOYSA-N -1 3 420.498 2.352 50 0 HEAAHM CCC(CC)([N-]S(=O)(=O)c1cc(Cl)cc(Br)c1OC)C(N)=O ZINC000058162907 558906299 /nfs/dbraw/zinc/90/62/99/558906299.db2.gz MQCCYXQLTPWSIX-UHFFFAOYSA-N -1 3 413.721 2.434 50 0 HEAAHM COc1ccc([C@H]2CC(=O)Nc3c2c(=O)[n-]n3C2CCCC2)cc1OCC(N)=O ZINC000072401071 558935439 /nfs/dbraw/zinc/93/54/39/558935439.db2.gz ZOAGSDXBODSUDH-CYBMUJFWSA-N -1 3 400.435 2.288 50 0 HEAAHM O=C(CC[N-]S(=O)(=O)c1ccc(F)c(F)c1)OCc1nc(-c2ccccc2)no1 ZINC000023077540 558999208 /nfs/dbraw/zinc/99/92/08/558999208.db2.gz JNCCHYQGZRTXLM-UHFFFAOYSA-N -1 3 423.397 2.427 50 0 HEAAHM COc1ccc(CC(=O)[N-]O[C@H](C)C(=O)NCCOc2cccc(C)c2)cc1OC ZINC000072281162 559054667 /nfs/dbraw/zinc/05/46/67/559054667.db2.gz DDWSTXKCLXGYBT-MRXNPFEDSA-N -1 3 416.474 2.186 50 0 HEAAHM CN(C)c1ncc2c(n1)CC[C@H]([N-]S(=O)(=O)c1ccccc1C(F)(F)F)C2 ZINC000585150218 559060374 /nfs/dbraw/zinc/06/03/74/559060374.db2.gz GSWHEIHLDXEFRR-LBPRGKRZSA-N -1 3 400.426 2.397 50 0 HEAAHM O=C(CC[N-]S(=O)(=O)c1ccccc1F)NCc1ccc(OC(F)F)cc1 ZINC000011510490 559079062 /nfs/dbraw/zinc/07/90/62/559079062.db2.gz VRGVEJQOQNPFHD-UHFFFAOYSA-N -1 3 402.394 2.412 50 0 HEAAHM Cc1nc2sccc2c(N2CC[C@H](N3CCN(C)CC3)[C@H](CCC(=O)[O-])C2)n1 ZINC000095376143 559080377 /nfs/dbraw/zinc/08/03/77/559080377.db2.gz BBJRYOBPGGVKOR-WBVHZDCISA-N -1 3 403.552 2.307 50 0 HEAAHM O=C([O-])[C@@H](CC(=O)Nc1ccc2c(c1)OCO2)CN1CCN(c2ccccc2)CC1 ZINC000072405596 559193086 /nfs/dbraw/zinc/19/30/86/559193086.db2.gz PMOWMHMORKFPHX-INIZCTEOSA-N -1 3 411.458 2.267 50 0 HEAAHM COc1cccc([N-]S(=O)(=O)c2c(C)cc(N3C(=O)CCS3(=O)=O)cc2C)c1 ZINC000011858142 559262866 /nfs/dbraw/zinc/26/28/66/559262866.db2.gz PHJVHXURXBNGCU-UHFFFAOYSA-N -1 3 424.500 2.179 50 0 HEAAHM CC(C)Oc1ccc([N-]S(=O)(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2)cc1 ZINC000011858315 559263166 /nfs/dbraw/zinc/26/31/66/559263166.db2.gz GCEWGNSVBRRYST-UHFFFAOYSA-N -1 3 424.500 2.341 50 0 HEAAHM Cc1ccc(S(=O)(=O)NCCC(=O)OCc2nc3ccsc3c(=O)[n-]2)cc1C ZINC000013011579 559271307 /nfs/dbraw/zinc/27/13/07/559271307.db2.gz HDSUXGXQVLAXEV-UHFFFAOYSA-N -1 3 421.500 2.013 50 0 HEAAHM O=C1[C@@H]2C(c3ccc(Br)cc3)=NOC2=C([O-])N1c1ccc2c(c1)OCO2 ZINC000100890415 560762099 /nfs/dbraw/zinc/76/20/99/560762099.db2.gz HIHMZIVFUFNVPW-ZBFHGGJFSA-N -1 3 415.199 2.470 50 0 HEAAHM COc1ccc([C@H](O)C[N-]S(=O)(=O)c2cc(Cl)ccc2OC)cc1OC ZINC000211088589 560894724 /nfs/dbraw/zinc/89/47/24/560894724.db2.gz BFWYMQNHKFKJNC-CYBMUJFWSA-N -1 3 401.868 2.378 50 0 HEAAHM CC1CCN(S(=O)(=O)c2ccc(C(=O)[N-]c3nnc(-c4ccno4)o3)cc2)CC1 ZINC000012234468 568454950 /nfs/dbraw/zinc/45/49/50/568454950.db2.gz PIXKQKJQLWOQEU-UHFFFAOYSA-N -1 3 417.447 2.398 50 0 HEAAHM CCNC(=O)[C@@H](C)NC(=O)c1ccc(S(=O)(=O)[N-]c2ccccc2Cl)cc1 ZINC000008187273 568493589 /nfs/dbraw/zinc/49/35/89/568493589.db2.gz KKCXPSRQEDGWQK-GFCCVEGCSA-N -1 3 409.895 2.395 50 0 HEAAHM Cc1nn2c(nc(CSc3nnc([N-]C(=O)c4ccco4)s3)cc2=O)s1 ZINC000020983399 568654727 /nfs/dbraw/zinc/65/47/27/568654727.db2.gz STJTVFGYSMKULM-UHFFFAOYSA-N -1 3 406.474 2.449 50 0 HEAAHM COC(=O)[C@H](Cc1c[nH]c2ccccc12)[N-]S(=O)(=O)c1cccc2nsnc21 ZINC000019080174 568752570 /nfs/dbraw/zinc/75/25/70/568752570.db2.gz RPTMXBGRRKTNHL-HNNXBMFYSA-N -1 3 416.484 2.235 50 0 HEAAHM COc1cccc([C@@H](c2sc3ncnn3c2[O-])N2CCC3(CC2)OCCO3)c1 ZINC000022609849 568771882 /nfs/dbraw/zinc/77/18/82/568771882.db2.gz KYDIKEKJHNVPGP-HNNXBMFYSA-N -1 3 402.476 2.433 50 0 HEAAHM O=C1CCc2cc(S(=O)(=O)[N-]Cc3ccnc(N4CCCC4)c3)c(F)cc2N1 ZINC000056013522 568784988 /nfs/dbraw/zinc/78/49/88/568784988.db2.gz HWTACNKIYLFNFY-UHFFFAOYSA-N -1 3 404.467 2.184 50 0 HEAAHM Cc1ccc([N-]S(=O)(=O)c2cccc(C(=O)NCCCN3CCOCC3)c2)cc1 ZINC000012521076 568841463 /nfs/dbraw/zinc/84/14/63/568841463.db2.gz BBKCARXVYDHTMU-UHFFFAOYSA-N -1 3 417.531 2.248 50 0 HEAAHM CCCCCN(C(=O)[N-]C(=O)OC[C@@H]1COc2ccccc2O1)S(C)(=O)=O ZINC000003170980 568859559 /nfs/dbraw/zinc/85/95/59/568859559.db2.gz OQLLLDPKHPMWOR-ZDUSSCGKSA-N -1 3 400.453 2.124 50 0 HEAAHM CCCCCN(C(=O)[N-]C(=O)OC[C@H]1COc2ccccc2O1)S(C)(=O)=O ZINC000003170979 568859590 /nfs/dbraw/zinc/85/95/90/568859590.db2.gz OQLLLDPKHPMWOR-CYBMUJFWSA-N -1 3 400.453 2.124 50 0 HEAAHM O=C(NCc1ccc2c(c1)OCO2)N1CCC([N-]S(=O)(=O)c2cccs2)CC1 ZINC000031038019 568910231 /nfs/dbraw/zinc/91/02/31/568910231.db2.gz ZFTROLWUELVRKK-UHFFFAOYSA-N -1 3 423.516 2.129 50 0 HEAAHM CCc1ccc(NC(=O)[C@@H](C)OC(=O)c2cccc([C@]3(C)NC(=O)[N-]C3=O)c2)cc1 ZINC000083823730 568917598 /nfs/dbraw/zinc/91/75/98/568917598.db2.gz RUQWESXOCNHXBD-DMZKTXOQSA-N -1 3 409.442 2.488 50 0 HEAAHM CC(C)(C)NC(=O)[C@H](Cc1ccccc1)[N-]S(=O)(=O)c1cccc2nsnc21 ZINC000003958663 568930584 /nfs/dbraw/zinc/93/05/84/568930584.db2.gz FVJUNDCIJWDWJY-HNNXBMFYSA-N -1 3 418.544 2.496 50 0 HEAAHM C[C@@]1(CCc2ccccc2)NC(=O)N([N-]C(=O)c2cccc(N3CCCC3=O)c2)C1=O ZINC000008270762 568986460 /nfs/dbraw/zinc/98/64/60/568986460.db2.gz ZDHRPBNANLWTEQ-QHCPKHFHSA-N -1 3 420.469 2.402 50 0 HEAAHM O=C(NCCCN1CCCC1=O)c1ccc(S(=O)(=O)[N-]c2ccccc2F)cc1 ZINC000012891668 569020053 /nfs/dbraw/zinc/02/00/53/569020053.db2.gz HIHXKPMGNHQPQF-UHFFFAOYSA-N -1 3 419.478 2.369 50 0 HEAAHM CC(C)[C@H]([N-]S(=O)(=O)c1cccs1)C(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)O2 ZINC000012918524 569022784 /nfs/dbraw/zinc/02/27/84/569022784.db2.gz NOOKBRYMPVHDSR-ZBEGNZNMSA-N -1 3 423.516 2.409 50 0 HEAAHM NC(=O)C1(N2CCCCC2)CCN(c2ccc(NC(=O)C3CC3)c(C(=O)[O-])c2)CC1 ZINC000035422679 569036309 /nfs/dbraw/zinc/03/63/09/569036309.db2.gz HWYMQJAWGAKEAO-UHFFFAOYSA-N -1 3 414.506 2.044 50 0 HEAAHM CN1CCN2c3ccccc3C[C@]3(C(=O)[N-]C(=O)N(Cc4ccccc4)C3=O)[C@@H]2C1 ZINC000035828121 569061604 /nfs/dbraw/zinc/06/16/04/569061604.db2.gz NEMLDXOKRDIZGR-WMZHIEFXSA-N -1 3 404.470 2.468 50 0 HEAAHM CCN1CCN(c2ncc(-c3cc(=O)[n-]c(Nc4ccc(OC)cc4)n3)c(C)n2)CC1 ZINC000036235712 569115402 /nfs/dbraw/zinc/11/54/02/569115402.db2.gz JDAXNESOZMPMAO-UHFFFAOYSA-N -1 3 421.505 2.429 50 0 HEAAHM O=C(COc1ccc(F)cc1Br)[N-]N1C(=O)NC2(CCCCC2)C1=O ZINC000006993195 569196480 /nfs/dbraw/zinc/19/64/80/569196480.db2.gz KVNZUNDJNVJDOA-UHFFFAOYSA-N -1 3 414.231 2.253 50 0 HEAAHM O=C(C[N-]S(=O)(=O)Cc1ccccc1Cl)N1CCO[C@H](c2ccccc2)C1 ZINC000016847605 569265397 /nfs/dbraw/zinc/26/53/97/569265397.db2.gz CBSDPKVQGXKJOB-SFHVURJKSA-N -1 3 408.907 2.360 50 0 HEAAHM COCc1nnc([N-]C(=O)c2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2)o1 ZINC000002457004 569412369 /nfs/dbraw/zinc/41/23/69/569412369.db2.gz XJSRTQUZHVMKGP-UHFFFAOYSA-N -1 3 408.480 2.422 50 0 HEAAHM Cc1cccc(-c2noc(CCC(=O)NCCn3[n-]c(=O)c4ccccc4c3=O)n2)c1 ZINC000670472044 571053334 /nfs/dbraw/zinc/05/33/34/571053334.db2.gz JNYZTVWQDLORIH-UHFFFAOYSA-N -1 3 419.441 2.210 50 0 HEAAHM Cc1ccccc1-n1c(SCc2cc(=O)c([O-])co2)nnc1N1CCOCC1 ZINC000008705335 571103260 /nfs/dbraw/zinc/10/32/60/571103260.db2.gz APDGMTSZFUXAQD-UHFFFAOYSA-N -1 3 400.460 2.363 50 0 HEAAHM CC(=O)N1N=C(c2ccccc2[N-]S(C)(=O)=O)C[C@@H]1c1ccc2c(c1)OCO2 ZINC000008774862 571117831 /nfs/dbraw/zinc/11/78/31/571117831.db2.gz BDVITKWBWQTLQO-QGZVFWFLSA-N -1 3 401.444 2.484 50 0 HEAAHM CC(C)(C)[N-]S(=O)(=O)c1cc(C(=O)NC2(C(N)=O)CCCCC2)ccc1Cl ZINC000040117565 571174472 /nfs/dbraw/zinc/17/44/72/571174472.db2.gz NJOXFFMDFHUGBG-UHFFFAOYSA-N -1 3 415.943 2.335 50 0 HEAAHM COc1ccccc1[C@H]1CC(c2ccccc2[N-]S(C)(=O)=O)=NN1S(C)(=O)=O ZINC000009060587 571217329 /nfs/dbraw/zinc/21/73/29/571217329.db2.gz MUNCKACQWPRYRB-QGZVFWFLSA-N -1 3 423.516 2.177 50 0 HEAAHM COC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)c2cccc([N-]S(C)(=O)=O)c2)c1C ZINC000009127941 571226892 /nfs/dbraw/zinc/22/68/92/571226892.db2.gz AEZOFCYMIWDATK-GFCCVEGCSA-N -1 3 422.459 2.218 50 0 HEAAHM Cc1ccc([C@@H]2CC(c3ccccc3[N-]S(C)(=O)=O)=NN2S(C)(=O)=O)cc1 ZINC000009517158 571265210 /nfs/dbraw/zinc/26/52/10/571265210.db2.gz IBGZECLZJGGTBV-SFHVURJKSA-N -1 3 407.517 2.477 50 0 HEAAHM CCOc1ccc(-c2ccc(=O)n(CC[N-]S(=O)(=O)c3cccs3)n2)cc1 ZINC000009844803 571288051 /nfs/dbraw/zinc/28/80/51/571288051.db2.gz SPBGPANXAJXMMS-UHFFFAOYSA-N -1 3 405.501 2.349 50 0 HEAAHM CS(=O)(=O)c1ccc2nc([N-]C(=O)c3coc(NC(=O)C4CC4)n3)sc2c1 ZINC000077099830 571311087 /nfs/dbraw/zinc/31/10/87/571311087.db2.gz RZVBNXUHUVLXHT-UHFFFAOYSA-N -1 3 406.445 2.289 50 0 HEAAHM O=S(=O)([N-]c1ccc2c(c1)OCCO2)c1ccc(N2CCCCS2(=O)=O)cc1 ZINC000009526980 132340531 /nfs/dbraw/zinc/34/05/31/132340531.db2.gz KOFXIRDLBNIRFR-UHFFFAOYSA-N -1 3 424.500 2.189 50 0 HEAAHM CCOC(=O)C=Cc1ccc(NC(=O)c2cnc3c(c2)c(=O)[n-]c(=O)n3C2CC2)cc1 ZINC000032908418 520399976 /nfs/dbraw/zinc/39/99/76/520399976.db2.gz VSFLHXWGDZXVTE-BJMVGYQFSA-N -1 3 420.425 2.248 50 0 HEAAHM COc1ccc(-c2csc(NC(=O)Cn3nnc4ccccc4c3=O)n2)c([O-])c1 ZINC000032913557 523166848 /nfs/dbraw/zinc/16/68/48/523166848.db2.gz GNHKQOXMGGDETJ-UHFFFAOYSA-N -1 3 409.427 2.268 50 0 HEAAHM COC(=O)COc1cc(Br)c(C=C2SC(=O)[N-]C2=O)cc1OC ZINC000001012958 557142241 /nfs/dbraw/zinc/14/22/41/557142241.db2.gz LTIDNNMAEFQZOC-NYYWCZLTSA-N -1 3 402.222 2.333 50 0 HEAAHM COCCN1C=C(C(=O)OC)C(c2cc(Cl)c([O-])c(OC)c2)C(C(=O)OC)=C1 ZINC000002805652 557393112 /nfs/dbraw/zinc/39/31/12/557393112.db2.gz JEPDYTBGUBMICQ-UHFFFAOYSA-N -1 3 411.838 2.214 50 0 HEAAHM COc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)N3CCOCC3)c(C)c2)cc1 ZINC000007361932 557739656 /nfs/dbraw/zinc/73/96/56/557739656.db2.gz XBRQAXHPYSJWLT-UHFFFAOYSA-N -1 3 420.487 2.042 50 0 HEAAHM COc1cc(F)c(S(=O)(=O)[N-]c2c(C)n(C)n(-c3ccccc3)c2=O)cc1OC ZINC000008583972 557795850 /nfs/dbraw/zinc/79/58/50/557795850.db2.gz HCEYBMJPIABSEZ-UHFFFAOYSA-N -1 3 421.450 2.442 50 0 HEAAHM O=S(=O)([N-]C1CCN(S(=O)(=O)c2ccccc2F)CC1)c1cccs1 ZINC000010680104 558349015 /nfs/dbraw/zinc/34/90/15/558349015.db2.gz CUMWDVGBSCDOQJ-UHFFFAOYSA-N -1 3 404.510 2.019 50 0 HEAAHM CCCc1cc(=O)oc2cc(OCC(=O)[N-]c3snnc3C(=O)OC)ccc12 ZINC000020719167 558402487 /nfs/dbraw/zinc/40/24/87/558402487.db2.gz JZEMFXAMOCSMCZ-UHFFFAOYSA-N -1 3 403.416 2.401 50 0 HEAAHM COc1cc2c(cc1OC)CN(C(=O)CCn1[n-]c(=O)c3ccccc3c1=O)CC2 ZINC000022905500 558519380 /nfs/dbraw/zinc/51/93/80/558519380.db2.gz HIPQLBQXARVYEH-UHFFFAOYSA-N -1 3 409.442 2.094 50 0 HEAAHM COc1ccc(S(=O)(=O)[N-]c2ccc(NC(=O)[C@H](C)n3cncn3)cc2)cc1 ZINC000024576438 558601511 /nfs/dbraw/zinc/60/15/11/558601511.db2.gz WITYBNYFPHMEIQ-ZDUSSCGKSA-N -1 3 401.448 2.287 50 0 HEAAHM CCn1c2ccc(S(=O)(=O)[N-]c3ccc(N4CCOCC4)cc3)cc2oc1=O ZINC000072265358 558666771 /nfs/dbraw/zinc/66/67/71/558666771.db2.gz CNMBMAZRUANOFZ-UHFFFAOYSA-N -1 3 403.460 2.252 50 0 HEAAHM CCn1c(=O)[n-]c(=O)c2cc(C(=O)Nc3cc(OC)c(Cl)cc3OC)cnc21 ZINC000029111193 558710145 /nfs/dbraw/zinc/71/01/45/558710145.db2.gz AFFNXNIMUDGKLD-UHFFFAOYSA-N -1 3 404.810 2.028 50 0 HEAAHM C[C@H]1C[C@@H]1C(=O)NCC(=O)Nc1ccc([N-]S(=O)(=O)c2ccc(F)cc2)cc1 ZINC000030578536 558733302 /nfs/dbraw/zinc/73/33/02/558733302.db2.gz ACRWAINEVOKRGI-SJCJKPOMSA-N -1 3 405.451 2.337 50 0 HEAAHM O=C(c1ccc(N2CCNCC2)c([N-]S(=O)(=O)c2ccccc2)c1)N1CCCC1 ZINC000033033014 558857245 /nfs/dbraw/zinc/85/72/45/558857245.db2.gz YEGGLRNASGLBSG-UHFFFAOYSA-N -1 3 414.531 2.133 50 0 HEAAHM O=S(=O)([N-]CCNc1cc(N2CCCC2)ncn1)c1ccccc1C(F)(F)F ZINC000072117713 558927670 /nfs/dbraw/zinc/92/76/70/558927670.db2.gz FAILAFCLYIFFFA-UHFFFAOYSA-N -1 3 415.441 2.486 50 0 HEAAHM Cc1cc(=O)n2nc(NCc3ccc(C(=O)NCc4ccc(F)cc4)cc3)[n-]c2n1 ZINC000021806742 558952316 /nfs/dbraw/zinc/95/23/16/558952316.db2.gz XBKMMSBRMHNQKZ-UHFFFAOYSA-N -1 3 406.421 2.407 50 0 HEAAHM Cc1ccc(OCCc2nnc([N-]C(=O)c3cnn4cc(CCO)cnc34)s2)cc1 ZINC000065494693 558978126 /nfs/dbraw/zinc/97/81/26/558978126.db2.gz WQEMAQVIXMKNDV-UHFFFAOYSA-N -1 3 424.486 2.298 50 0 HEAAHM COc1cccc([C@H](c2sc3nc(C)nn3c2[O-])N2CCC(C(N)=O)CC2)c1 ZINC000023157850 559022538 /nfs/dbraw/zinc/02/25/38/559022538.db2.gz FAJSITFMRJGSMV-OAHLLOKOSA-N -1 3 401.492 2.100 50 0 HEAAHM CN(C)c1ncc2c(n1)CC[C@@H]([N-]S(=O)(=O)c1ccccc1C(F)(F)F)C2 ZINC000585150215 559060358 /nfs/dbraw/zinc/06/03/58/559060358.db2.gz GSWHEIHLDXEFRR-GFCCVEGCSA-N -1 3 400.426 2.397 50 0 HEAAHM COc1ccc(CN2CCN(C(=O)c3ccc([N-]S(C)(=O)=O)cc3)CC2)cc1F ZINC000023239767 559064742 /nfs/dbraw/zinc/06/47/42/559064742.db2.gz DOCIFNWARABABE-UHFFFAOYSA-N -1 3 421.494 2.164 50 0 HEAAHM CN1CCN([C@H]2CCN(C(=O)C(C)(C)c3ccccc3)C[C@H]2CCC(=O)[O-])CC1 ZINC000091435079 559071508 /nfs/dbraw/zinc/07/15/08/559071508.db2.gz UPDGXKAXLLORKS-QUCCMNQESA-N -1 3 401.551 2.294 50 0 HEAAHM CC(C)(C)c1ccc(-n2ncc3c2CCC[C@H]3NC(=O)CN2CC(=O)[N-]C2=O)cc1 ZINC000091441143 559071576 /nfs/dbraw/zinc/07/15/76/559071576.db2.gz CAFUIDMLCQMJQG-QGZVFWFLSA-N -1 3 409.490 2.215 50 0 HEAAHM COCc1nc(CNC(=O)c2cnc(Cc3c(Cl)cccc3Cl)[n-]c2=O)no1 ZINC000091452452 559071744 /nfs/dbraw/zinc/07/17/44/559071744.db2.gz OBJWXGIFRCKEPK-UHFFFAOYSA-N -1 3 424.244 2.127 50 0 HEAAHM COc1ccc(S(=O)(=O)[N-]c2ccc(N3CCCS3(=O)=O)cc2)cc1OC ZINC000005075419 559240836 /nfs/dbraw/zinc/24/08/36/559240836.db2.gz TVSXBYRUAXLWMR-UHFFFAOYSA-N -1 3 412.489 2.045 50 0 HEAAHM Nc1nc([O-])c([C@]2(O)C(=O)N(Cc3c(F)cccc3Cl)c3ccccc32)s1 ZINC000017878853 560729804 /nfs/dbraw/zinc/72/98/04/560729804.db2.gz XDCMJIAGAMCDCL-KSSFIOAISA-N -1 3 405.838 2.170 50 0 HEAAHM CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1ccccc1[O-] ZINC000013956338 560830863 /nfs/dbraw/zinc/83/08/63/560830863.db2.gz CBBKICJFZMVQQB-UHFFFAOYSA-N -1 3 401.448 2.257 50 0 HEAAHM CCOc1nn(CC)cc1C(=O)[N-]c1nnc(SCC(=O)N2CCCC2)s1 ZINC000021011444 568461043 /nfs/dbraw/zinc/46/10/43/568461043.db2.gz MPYZLVLHEOXVGE-UHFFFAOYSA-N -1 3 410.525 2.120 50 0 HEAAHM COc1ccc(CCN2CCn3c4ccc([N-]S(C)(=O)=O)cc4nc3C2)cc1 ZINC000012323967 568471520 /nfs/dbraw/zinc/47/15/20/568471520.db2.gz VSCWSKHIZDDLLQ-UHFFFAOYSA-N -1 3 400.504 2.475 50 0 HEAAHM Cn1cccc1C(=O)NCC[N-]S(=O)(=O)c1ccc(Br)cc1Cl ZINC000024837231 568514309 /nfs/dbraw/zinc/51/43/09/568514309.db2.gz TWCVWACLCYIMPA-UHFFFAOYSA-N -1 3 420.716 2.149 50 0 HEAAHM CN(CCOc1ccc(Br)cc1)C(=O)CN1CCC[C@@H](CC(=O)[O-])C1 ZINC000095428076 568608239 /nfs/dbraw/zinc/60/82/39/568608239.db2.gz YMRPBWYOVRGVMI-AWEZNQCLSA-N -1 3 413.312 2.473 50 0 HEAAHM CCN(CC[N-]S(=O)(=O)c1ccc(-c2ccc(=O)[nH]n2)s1)Cc1ccccc1 ZINC000020985098 568655105 /nfs/dbraw/zinc/65/51/05/568655105.db2.gz UQULXHXYMKUUAB-UHFFFAOYSA-N -1 3 418.544 2.299 50 0 HEAAHM COc1nn(C)cc1C(=O)[N-]c1nnc(SCC(=O)Nc2ccccc2F)s1 ZINC000021011174 568657673 /nfs/dbraw/zinc/65/76/73/568657673.db2.gz UKOHWHOMGRFJSC-UHFFFAOYSA-N -1 3 422.467 2.402 50 0 HEAAHM COc1cc(Br)c(F)cc1S(=O)(=O)[N-]Cc1ncnn1C(C)C ZINC000241720880 568731763 /nfs/dbraw/zinc/73/17/63/568731763.db2.gz QTBHLAQELGHISV-UHFFFAOYSA-N -1 3 407.265 2.248 50 0 HEAAHM Cc1cc(=NC(=O)Cc2ccc3c(c2)CCC(C)(C)O3)n([C@@H]2CCS(=O)(=O)C2)[n-]1 ZINC000334159296 568863314 /nfs/dbraw/zinc/86/33/14/568863314.db2.gz VOCCDTGLFORQRJ-QGZVFWFLSA-N -1 3 417.531 2.258 50 0 HEAAHM COC(=O)[C@@H]1c2sc(=O)[nH]c2S[C@@H]2C(=O)N(c3ccc(Cl)cc3)C([O-])=C21 ZINC000012580372 568864094 /nfs/dbraw/zinc/86/40/94/568864094.db2.gz NENBHCDKYAJCPI-YWVKMMECSA-N -1 3 410.860 2.010 50 0 HEAAHM CCOC(=O)c1[n-]c(CN2C(=O)c3ccccc3S2(=O)=O)c(C(=O)OCC)c1C ZINC000003266598 568869948 /nfs/dbraw/zinc/86/99/48/568869948.db2.gz VOQWXQYSPTWSPO-UHFFFAOYSA-N -1 3 420.443 2.021 50 0 HEAAHM COc1cccc(CNC(=O)N2CCC([N-]S(=O)(=O)c3cccs3)CC2)c1 ZINC000031038045 568910249 /nfs/dbraw/zinc/91/02/49/568910249.db2.gz NDXBZGHEMUNVMC-UHFFFAOYSA-N -1 3 409.533 2.409 50 0 HEAAHM COc1ccc(-n2c(Cc3cc(=O)[n-]c(=O)[nH]3)nnc2SCCC(C)C)cc1 ZINC000004061408 568937112 /nfs/dbraw/zinc/93/71/12/568937112.db2.gz SNBPSKZPOVWFJE-UHFFFAOYSA-N -1 3 401.492 2.382 50 0 HEAAHM C[N-]S(=O)(=O)c1cc(C(=O)Nc2ccc3c(c2)NC(=O)[C@H](C)O3)ccc1Cl ZINC000008014621 568968521 /nfs/dbraw/zinc/96/85/21/568968521.db2.gz CMSSHGGYHFDQJU-VIFPVBQESA-N -1 3 409.851 2.220 50 0 HEAAHM CN1CCN2c3ccccc3C[C@@]3(C(=O)[N-]C(=O)N(c4ccccc4Cl)C3=O)[C@H]2C1 ZINC000245325696 569055888 /nfs/dbraw/zinc/05/58/88/569055888.db2.gz HJSFJQDWUUWQDX-GCJKJVERSA-N -1 3 424.888 2.286 50 0 HEAAHM Cc1ccc(CNC(=O)C[N-]S(=O)(=O)c2ccc(Br)s2)cc1 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MXQBHSCXIBXDPH-OAHLLOKOSA-N -1 3 402.476 2.479 50 0 HEAAHM COC(=O)COc1ccc([N-]S(=O)(=O)c2cc(C(=O)OC)ccc2C)c(C)c1 ZINC000055677778 568781756 /nfs/dbraw/zinc/78/17/56/568781756.db2.gz OCMVPAMSZTWHIL-UHFFFAOYSA-N -1 3 407.444 2.443 50 0 HEAAHM CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc(O)cc2)c2c(=O)[n-]c(=O)[nH]c2N1 ZINC000002701432 568801773 /nfs/dbraw/zinc/80/17/73/568801773.db2.gz AUMMIYCJFNKJMU-QGZVFWFLSA-N -1 3 405.410 2.344 50 0 HEAAHM C[N-]S(=O)(=O)c1cc(C(=O)OCC(=O)N[C@@H](C)c2cccs2)ccc1Cl ZINC000005878002 568827747 /nfs/dbraw/zinc/82/77/47/568827747.db2.gz NOWQQMFVHBXWHD-JTQLQIEISA-N -1 3 416.908 2.344 50 0 HEAAHM COC[C@H](O)CNC(=O)c1ccc(Cl)c([N-]S(=O)(=O)c2ccc(F)cc2)c1 ZINC000083897926 568924114 /nfs/dbraw/zinc/92/41/14/568924114.db2.gz OAYPSERJYLVPKD-CYBMUJFWSA-N -1 3 416.858 2.017 50 0 HEAAHM O=S(=O)([N-]Cc1ccc(N2CCOCC2)nc1)c1ccc(Br)s1 ZINC000012984970 569047734 /nfs/dbraw/zinc/04/77/34/569047734.db2.gz OOIYYHAHCZIBGB-UHFFFAOYSA-N -1 3 418.338 2.221 50 0 HEAAHM CC(C)CN(C(=O)CSc1n[n-]c(-c2cccs2)n1)[C@@H]1CCS(=O)(=O)C1 ZINC000006561502 569066131 /nfs/dbraw/zinc/06/61/31/569066131.db2.gz YZRGWHCWAHGSBC-GFCCVEGCSA-N -1 3 414.578 2.297 50 0 HEAAHM CCOc1cc(C(=O)CCC(=O)N2CCN(C(=O)c3ccco3)CC2)ccc1[O-] ZINC000006653419 569082613 /nfs/dbraw/zinc/08/26/13/569082613.db2.gz QQXAJMXECNSJTN-UHFFFAOYSA-N -1 3 400.431 2.331 50 0 HEAAHM Cc1nc(CN2C(=O)COc3cc(S(=O)(=O)[N-]C(C)(C)C)c(Cl)cc32)no1 ZINC000065022377 569154489 /nfs/dbraw/zinc/15/44/89/569154489.db2.gz JHQACZTWNFOVDL-UHFFFAOYSA-N -1 3 414.871 2.034 50 0 HEAAHM CCOc1ccc(CN2CCc3nc(N4CCOCC4)[n-]c(=O)c3CC2)cc1OC ZINC000019533910 569326835 /nfs/dbraw/zinc/32/68/35/569326835.db2.gz CBMKUZXVKYNYMU-UHFFFAOYSA-N -1 3 414.506 2.027 50 0 HEAAHM C[C@@]1(c2cccc(NC(=O)CCc3cnn(-c4ccccc4)c3)c2)NC(=O)[N-]C1=O ZINC000040111205 571169456 /nfs/dbraw/zinc/16/94/56/571169456.db2.gz CZDSZSQXXUHMRE-QFIPXVFZSA-N -1 3 403.442 2.498 50 0 HEAAHM COc1ccc(C[C@@H](NC(=O)CC[C@@H]2NC(=O)[N-]C2=O)c2ccc(OC)cc2)cc1 ZINC000009315591 571247398 /nfs/dbraw/zinc/24/73/98/571247398.db2.gz KSPGYFVETJZEGU-RBUKOAKNSA-N -1 3 411.458 2.092 50 0 HEAAHM CC1CCC2(CC1)NC(=O)N([N-]C(=O)c1ccc3c(c1)NC(=O)[C@@H](C)S3)C2=O ZINC000009377310 571253040 /nfs/dbraw/zinc/25/30/40/571253040.db2.gz YTWOFGKBGVXHRU-IOXDFOJHSA-N -1 3 402.476 2.265 50 0 HEAAHM CC(C)[C@@H]([N-]S(=O)(=O)c1ccccc1F)C(=O)NCCN(C)c1ccccc1 ZINC000032845543 519799440 /nfs/dbraw/zinc/79/94/40/519799440.db2.gz UDUXQWXSYLNLBY-LJQANCHMSA-N -1 3 407.511 2.381 50 0 HEAAHM C[C@H](OC(=O)[C@@H]1COc2ccccc2C1)C(=O)c1ccc([N-]S(C)(=O)=O)cc1 ZINC000032823867 525886533 /nfs/dbraw/zinc/88/65/33/525886533.db2.gz OJXIYBZDUDCFAO-BBRMVZONSA-N -1 3 403.456 2.424 50 0 HEAAHM C[C@@H](OC(=O)[C@H]1COc2ccccc2C1)C(=O)c1ccc([N-]S(C)(=O)=O)cc1 ZINC000032823869 525892343 /nfs/dbraw/zinc/89/23/43/525892343.db2.gz OJXIYBZDUDCFAO-CZUORRHYSA-N -1 3 403.456 2.424 50 0 HEAAHM O=C(NCCNc1ncccn1)c1cccc(S(=O)(=O)[N-]c2ccccc2F)c1 ZINC000032913212 526341197 /nfs/dbraw/zinc/34/11/97/526341197.db2.gz BSPCCIJGTYVFCM-UHFFFAOYSA-N -1 3 415.450 2.258 50 0 HEAAHM CCOC(=O)C1=C(c2ccccc2)Nc2[nH]c(=O)[n-]c(=O)c2[C@@H]1c1ccc(O)cc1 ZINC000002701588 557369114 /nfs/dbraw/zinc/36/91/14/557369114.db2.gz RGFKIVFDUGMENI-OAHLLOKOSA-N -1 3 405.410 2.301 50 0 HEAAHM COc1cc(OC)cc([C@@H]2[C@H](S(=O)(=O)[N-]CCc3ccccc3)CON2C)c1 ZINC000034738727 557448989 /nfs/dbraw/zinc/44/89/89/557448989.db2.gz FQEPLQGIFJREEX-WOJBJXKFSA-N -1 3 406.504 2.153 50 0 HEAAHM COc1cc2c(cc1OC)[C@@H](c1c(=O)[nH]c(=O)n(-c3ccc(C)cc3C)c1[O-])NCC2 ZINC000020533248 558384633 /nfs/dbraw/zinc/38/46/33/558384633.db2.gz SHSOUYZVUUPBJJ-FQEVSTJZSA-N -1 3 423.469 2.101 50 0 HEAAHM CCOC(=O)[C@@]([N-]S(=O)(=O)c1ccccc1)(Nc1ccccn1)C(F)(F)F ZINC000020841148 558417260 /nfs/dbraw/zinc/41/72/60/558417260.db2.gz UVTUUQPIAPHRJJ-HNNXBMFYSA-N -1 3 403.382 2.294 50 0 HEAAHM C[C@@H](OC(=O)CC[N-]S(=O)(=O)c1ccccc1F)C(=O)N1[C@H](C)CCC[C@@H]1C ZINC000014185473 558630429 /nfs/dbraw/zinc/63/04/29/558630429.db2.gz OANDLCWUFZXDSF-QLFBSQMISA-N -1 3 414.499 2.215 50 0 HEAAHM CS(=O)(=O)[N-]c1cc(NC(=O)CS(=O)(=O)c2ccc(Cl)cc2)ccc1F ZINC000025670370 558647198 /nfs/dbraw/zinc/64/71/98/558647198.db2.gz AKAWMQVESXDSLV-UHFFFAOYSA-N -1 3 420.871 2.263 50 0 HEAAHM COc1ccccc1CCNC(=O)c1ccccc1SC[C@@]1(C)NC(=O)[N-]C1=O ZINC000032986566 558806606 /nfs/dbraw/zinc/80/66/06/558806606.db2.gz KNTMNWVSVRSSII-OAQYLSRUSA-N -1 3 413.499 2.358 50 0 HEAAHM CC(C)[C@@H]([N-]S(=O)(=O)c1ccccc1F)C(=O)NC[C@H]1COc2ccccc2O1 ZINC000032995803 558810104 /nfs/dbraw/zinc/81/01/04/558810104.db2.gz KSSAASCEUXMXEQ-IFXJQAMLSA-N -1 3 422.478 2.085 50 0 HEAAHM CCCCNC(=O)c1cnc2ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc2c1[O-] ZINC000004660951 558873535 /nfs/dbraw/zinc/87/35/35/558873535.db2.gz ICVRXPJWTAHDIJ-CQSZACIVSA-N -1 3 405.520 2.479 50 0 HEAAHM Cc1cccc(-c2noc(CN(C)C(=O)C[N-]S(=O)(=O)c3cccs3)n2)c1 ZINC000055253395 558877564 /nfs/dbraw/zinc/87/75/64/558877564.db2.gz FPTIVXCNJBWQIY-UHFFFAOYSA-N -1 3 406.489 2.043 50 0 HEAAHM COC(=O)c1sccc1NC(=O)C[C@@H](CN(C)Cc1c(C)nn(C)c1C)C(=O)[O-] ZINC000072403301 558962165 /nfs/dbraw/zinc/96/21/65/558962165.db2.gz FHNVEXLLNBCOOK-ZDUSSCGKSA-N -1 3 422.507 2.046 50 0 HEAAHM C[C@H](C(=O)N1CCc2cc(S(=O)(=O)[N-]c3cccnc3)ccc2C1)N1CCCC1 ZINC000077453892 559005628 /nfs/dbraw/zinc/00/56/28/559005628.db2.gz GBYLTAOWFZZRDX-MRXNPFEDSA-N -1 3 414.531 2.251 50 0 HEAAHM CC(C)(C)c1ccc(-n2ncc3c2CCC[C@H]3NC(=O)c2c[nH]c(=O)[n-]c2=O)cc1 ZINC000091364827 559071279 /nfs/dbraw/zinc/07/12/79/559071279.db2.gz VUKNUWQZTCWIJE-QGZVFWFLSA-N -1 3 407.474 2.354 50 0 HEAAHM C[C@@H](Cn1cncn1)NC(=O)c1cnc(Cc2c(Cl)cccc2Cl)[n-]c1=O ZINC000091779412 559073575 /nfs/dbraw/zinc/07/35/75/559073575.db2.gz MBEKUBIVYSDEHF-JTQLQIEISA-N -1 3 407.261 2.078 50 0 HEAAHM CCOc1ccc([N-]S(=O)(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2C)cc1 ZINC000011858091 559262729 /nfs/dbraw/zinc/26/27/29/559262729.db2.gz NOIJWEANYQAWDN-UHFFFAOYSA-N -1 3 424.500 2.261 50 0 HEAAHM O=C(CSc1nc2c(nc[n-]c2=O)n1C[C@@H]1CCCO1)Nc1cccc(F)c1 ZINC000046031471 568424546 /nfs/dbraw/zinc/42/45/46/568424546.db2.gz VFQVFDPXMUKAIG-ZDUSSCGKSA-N -1 3 403.439 2.169 50 0 HEAAHM C[C@@H]1CCCN(S(=O)(=O)c2ccc(C(=O)[N-]c3nnc(-c4ccno4)o3)cc2)C1 ZINC000012234471 568454999 /nfs/dbraw/zinc/45/49/99/568454999.db2.gz ZYBNLQYWKQDCSC-GFCCVEGCSA-N -1 3 417.447 2.398 50 0 HEAAHM CC(C)(C)C(=O)Nc1ccc(C(=O)NCC[N-]S(=O)(=O)c2cccs2)cc1 ZINC000021682796 568466840 /nfs/dbraw/zinc/46/68/40/568466840.db2.gz LRMBBSSZDSQXOU-UHFFFAOYSA-N -1 3 409.533 2.441 50 0 HEAAHM COc1ccc2[nH]c3c(c2c1)CCN[C@@H]3c1c([O-])[nH]c(=O)n(-c2ccccc2C)c1=O ZINC000020610828 568637253 /nfs/dbraw/zinc/63/72/53/568637253.db2.gz APARDVFKBJSVAF-HXUWFJFHSA-N -1 3 418.453 2.265 50 0 biogenic HEAAHM COc1ccc2[nH]c3c(c2c1)CCN[C@@H]3c1c(=O)[nH]c(=O)n(-c2ccccc2C)c1[O-] ZINC000020610828 568637255 /nfs/dbraw/zinc/63/72/55/568637255.db2.gz APARDVFKBJSVAF-HXUWFJFHSA-N -1 3 418.453 2.265 50 0 biogenic HEAAHM COC(=O)C[C@H](c1cc(OC)c(OC(C)=O)c(OC)c1)c1oc(C)cc(=O)c1[O-] ZINC000096115609 568695149 /nfs/dbraw/zinc/69/51/49/568695149.db2.gz PICYOKGFALPIKJ-CYBMUJFWSA-N -1 3 406.387 2.291 50 0 biogenic HEAAHM Cc1nc(C)c(CC(=O)N2CCN(Cc3cccc(C(F)(F)F)c3)CC2)c(=O)[n-]1 ZINC000031215937 568919610 /nfs/dbraw/zinc/91/96/10/568919610.db2.gz PPJHNMMNCBUQNB-UHFFFAOYSA-N -1 3 408.424 2.292 50 0 HEAAHM CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)[N-]S(=O)(=O)c1cccc2nsnc21 ZINC000004111263 568944153 /nfs/dbraw/zinc/94/41/53/568944153.db2.gz UQRCCFNOJPLRFM-XJKSGUPXSA-N -1 3 418.544 2.496 50 0 HEAAHM Cc1ccc(Cc2nn3c(nnc3SCC(=O)NC3CCCCC3)[n-]c2=O)cc1 ZINC000004251418 568955133 /nfs/dbraw/zinc/95/51/33/568955133.db2.gz ZSQYUDJYBDGFCX-UHFFFAOYSA-N -1 3 412.519 2.253 50 0 HEAAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(C)cc3)[C@@]2(O)C(=O)OC)cc1 ZINC000005408541 569014920 /nfs/dbraw/zinc/01/49/20/569014920.db2.gz ORKBNZUJTNKRIN-QFIPXVFZSA-N -1 3 411.410 2.297 50 0 HEAAHM C[C@H](Sc1nc2c(cnn2-c2ccccc2)c(=O)[n-]1)c1nc(N)nc(N(C)C)n1 ZINC000012886669 569019547 /nfs/dbraw/zinc/01/95/47/569019547.db2.gz HYEDSOIGWGDUOA-JTQLQIEISA-N -1 3 409.479 2.208 50 0 HEAAHM CS(=O)(=O)[N-]c1ccc(-c2noc(CN3C(=O)COc4ccccc43)n2)cc1 ZINC000065010373 569153574 /nfs/dbraw/zinc/15/35/74/569153574.db2.gz GXVLQJRBQCMEHX-UHFFFAOYSA-N -1 3 400.416 2.034 50 0 HEAAHM CCN1CCN(c2ccccc2[N-]S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 ZINC000007109271 569221431 /nfs/dbraw/zinc/22/14/31/569221431.db2.gz BLIPMAVQRSTROG-UHFFFAOYSA-N -1 3 403.504 2.401 50 0 HEAAHM COCCn1c(N)c(N(Cc2ccccc2)C(=O)c2ccc(C)c(C)c2)c(=O)[n-]c1=O ZINC000012799663 569291721 /nfs/dbraw/zinc/29/17/21/569291721.db2.gz QLXKGRKJZKVJKZ-UHFFFAOYSA-N -1 3 422.485 2.229 50 0 HEAAHM O=C(CN1CC(=O)[N-]C1=O)N[C@@H](c1ccccc1)c1ccc(Br)cc1 ZINC000078871916 569421116 /nfs/dbraw/zinc/42/11/16/569421116.db2.gz ZKQBFDMTXZPZMF-KRWDZBQOSA-N -1 3 402.248 2.207 50 0 HEAAHM O=C(CN1CCN(C(=O)Cc2ccc([O-])cc2Cl)CC1)N1CCc2ccccc21 ZINC000079110287 569428000 /nfs/dbraw/zinc/42/80/00/569428000.db2.gz YTAZPYDOWBBOJM-UHFFFAOYSA-N -1 3 413.905 2.322 50 0 HEAAHM CCCN1CCc2nc(SCC(=O)Nc3ccc4c(c3)OCO4)[n-]c(=O)c2C1 ZINC000067291837 571068200 /nfs/dbraw/zinc/06/82/00/571068200.db2.gz RXWMQTTYOGGALK-UHFFFAOYSA-N -1 3 402.476 2.410 50 0 HEAAHM COC(=O)[C@H](c1ccccc1Cl)N1CCN(C(=O)c2ccc3n[n-]nc3c2)CC1 ZINC000040033894 571141127 /nfs/dbraw/zinc/14/11/27/571141127.db2.gz SUSBIAKGAXRWOH-SFHVURJKSA-N -1 3 413.865 2.283 50 0 HEAAHM COC(=O)[C@@H]1c2sc(=O)[nH]c2S[C@@H]2C(=O)N(c3ccc(Cl)cc3)C([O-])=C21 ZINC000245225769 571217717 /nfs/dbraw/zinc/21/77/17/571217717.db2.gz NENBHCDKYAJCPI-QXEWZRGKSA-N -1 3 410.860 2.010 50 0 HEAAHM COC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)c2cccc([N-]S(C)(=O)=O)c2)c1C ZINC000009127942 571226957 /nfs/dbraw/zinc/22/69/57/571226957.db2.gz AEZOFCYMIWDATK-LBPRGKRZSA-N -1 3 422.459 2.218 50 0 HEAAHM CCc1cc(=O)[n-]c(-c2cccc(NC(=O)NCc3ccc(-n4cncn4)nc3)c2)n1 ZINC000069453774 571228295 /nfs/dbraw/zinc/22/82/95/571228295.db2.gz DEKVMECCUQSEEI-UHFFFAOYSA-N -1 3 416.445 2.297 50 0 HEAAHM COc1ccc2[nH]c3c(c2c1)CCN[C@H]3c1c([O-])[nH]c(=O)n(C2CCCCC2)c1=O ZINC000009330061 571248562 /nfs/dbraw/zinc/24/85/62/571248562.db2.gz ZQOIJGBQXQWFPO-IBGZPJMESA-N -1 3 410.474 2.472 50 0 biogenic HEAAHM COc1ccc2[nH]c3c(c2c1)CCN[C@H]3c1c(=O)[nH]c(=O)n(C2CCCCC2)c1[O-] ZINC000009330061 571248564 /nfs/dbraw/zinc/24/85/64/571248564.db2.gz ZQOIJGBQXQWFPO-IBGZPJMESA-N -1 3 410.474 2.472 50 0 biogenic HEAAHM COc1ccc(CC(=O)Nc2nnc(SCC(=O)[N-]C3=NCCS3)s2)cc1 ZINC000009369131 571252526 /nfs/dbraw/zinc/25/25/26/571252526.db2.gz YXAAWCMTCKRIER-UHFFFAOYSA-N -1 3 423.545 2.039 50 0 HEAAHM O=c1ccc(-c2ccc(F)cc2)nn1CC[N-]S(=O)(=O)c1ccc(F)cc1F ZINC000009661048 571277469 /nfs/dbraw/zinc/27/74/69/571277469.db2.gz IVORGCUMRMCADN-UHFFFAOYSA-N -1 3 409.389 2.306 50 0 HEAAHM COc1ccc(F)cc1S(=O)(=O)[N-]CCn1nc(-c2ccccc2)ccc1=O ZINC000009844443 571288120 /nfs/dbraw/zinc/28/81/20/571288120.db2.gz SWURYBNSOBNDCO-UHFFFAOYSA-N -1 3 403.435 2.037 50 0 HEAAHM O=C([O-])[C@H](CC(=O)Nc1ccc(F)cc1)CN1CCN(Cc2ccccn2)CC1 ZINC000071279925 571290389 /nfs/dbraw/zinc/29/03/89/571290389.db2.gz ASLOGHMSRYUQSU-MRXNPFEDSA-N -1 3 400.454 2.068 50 0 HEAAHM