smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)Cc1c(C)nc2cc(=O)[n-]n2c1C ZINC000731447840 1075345181 /nfs/dbraw/zinc/34/51/81/1075345181.db2.gz MREDEFJEMDRPBJ-UHFFFAOYSA-N -1 1 413.390 1.993 20 5 HDBDMM CCn1cc(S(=O)(=O)[N-][C@H](c2noc(C)n2)c2ccccc2OC)c([N+](=O)[O-])n1 ZINC000611107599 1075839467 /nfs/dbraw/zinc/83/94/67/1075839467.db2.gz VIALRZIGEUJDJN-AWEZNQCLSA-N -1 1 422.423 1.579 20 5 HDBDMM C[C@H](CS(C)(=O)=O)[N-]S(=O)(=O)c1ccc(Br)cc1[N+](=O)[O-] ZINC000611133870 1075849264 /nfs/dbraw/zinc/84/92/64/1075849264.db2.gz LTLXBIVTUOSSAY-SSDOTTSWSA-N -1 1 401.260 1.069 20 5 HDBDMM O=C(COC(=O)[C@@H]1CCCN1C(=O)c1ccc([N+](=O)[O-])o1)[N-]C(=O)c1ccccc1 ZINC000733560174 1076099195 /nfs/dbraw/zinc/09/91/95/1076099195.db2.gz WSRQYJWZQYFZFH-ZDUSSCGKSA-N -1 1 415.358 1.292 20 5 HDBDMM CC(C)OC(=O)C[C@H](NC(=O)CCn1cc[n-]c(=O)c1=O)c1ccccc1[N+](=O)[O-] ZINC000727849323 1076270888 /nfs/dbraw/zinc/27/08/88/1076270888.db2.gz XMEGPWDXUIBSDU-AWEZNQCLSA-N -1 1 418.406 1.034 20 5 HDBDMM COc1ccc(C(=O)[N-]C(=O)COC(=O)Cc2ccc(OC)c([N+](=O)[O-])c2)cc1 ZINC000727888117 1076276617 /nfs/dbraw/zinc/27/66/17/1076276617.db2.gz SZQJKUDDZSEJOS-UHFFFAOYSA-N -1 1 402.359 1.654 20 5 HDBDMM O=C([O-])[C@H](NC(=O)c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1)C1CC1 ZINC000532004985 939260876 /nfs/dbraw/zinc/26/08/76/939260876.db2.gz ZYSWTTQZNLPNFC-MRXNPFEDSA-N -1 1 419.415 1.989 20 5 HDBDMM O=[N+]([O-])c1ccc(Br)cc1S(=O)(=O)[N-]CCOC[C@@H]1CCOC1 ZINC000731676453 1075459377 /nfs/dbraw/zinc/45/93/77/1075459377.db2.gz GURZPZUYQKLTSC-SNVBAGLBSA-N -1 1 409.258 1.689 20 5 HDBDMM CC1CCN(c2ccc(C(=O)N3CCO[C@@H](c4nn[n-]n4)C3)cc2[N+](=O)[O-])CC1 ZINC000732090982 1075625637 /nfs/dbraw/zinc/62/56/37/1075625637.db2.gz WVJWNXZWIDYHML-MRXNPFEDSA-N -1 1 401.427 1.558 20 5 HDBDMM CCn1cc(S(=O)(=O)[N-][C@@H](CN2CCCC2=O)c2ccccc2)c([N+](=O)[O-])n1 ZINC000611106117 1075837353 /nfs/dbraw/zinc/83/73/53/1075837353.db2.gz DPVBXPDEDVEELZ-AWEZNQCLSA-N -1 1 407.452 1.453 20 5 HDBDMM CCS(=O)(=O)C[C@@H](C)[N-]S(=O)(=O)c1ccc(Br)cc1[N+](=O)[O-] ZINC000611133856 1075849220 /nfs/dbraw/zinc/84/92/20/1075849220.db2.gz CMYMFUFKBZIIHB-MRVPVSSYSA-N -1 1 415.287 1.459 20 5 HDBDMM C[C@H](NC(=O)c1ccc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1O)C(C)(C)O ZINC000611282062 1075891530 /nfs/dbraw/zinc/89/15/30/1075891530.db2.gz HWXVAPHBFZQTTA-NSHDSACASA-N -1 1 423.447 1.990 20 5 HDBDMM CCCc1[nH]nc(C(=O)[N-]c2ncn(Cc3ncc(C)c(OC)c3C)n2)c1[N+](=O)[O-] ZINC000447700066 1075162432 /nfs/dbraw/zinc/16/24/32/1075162432.db2.gz KWHOMCSAWFECHM-UHFFFAOYSA-N -1 1 414.426 2.183 20 5 HDBDMM CCc1[nH]nc(C(=O)[N-]c2ncn(Cc3cccc(Br)c3)n2)c1[N+](=O)[O-] ZINC000444143068 1075511667 /nfs/dbraw/zinc/51/16/67/1075511667.db2.gz QPEHCLMBHTXRHO-UHFFFAOYSA-N -1 1 420.227 2.535 20 5 HDBDMM CC[C@H]1Oc2cc([C@@H](C)[N-]S(=O)(=O)c3cn(CC)nc3[N+](=O)[O-])ccc2NC1=O ZINC000611106459 1075838312 /nfs/dbraw/zinc/83/83/12/1075838312.db2.gz GOZVJCQMHZGKKN-ZWNOBZJWSA-N -1 1 423.451 1.960 20 5 HDBDMM CCn1cc(S(=O)(=O)[N-][C@@H]2CCN(c3c(F)cccc3F)C2)c([N+](=O)[O-])n1 ZINC000611106874 1075838886 /nfs/dbraw/zinc/83/88/86/1075838886.db2.gz UTEBTUKBHNVGTH-SNVBAGLBSA-N -1 1 401.395 1.647 20 5 HDBDMM O=[N+]([O-])c1cc(Br)ccc1S(=O)(=O)[N-]C[C@@]1(CCO)CCOC1 ZINC000611157790 1075860570 /nfs/dbraw/zinc/86/05/70/1075860570.db2.gz MSJXLAFMYUEXCD-CYBMUJFWSA-N -1 1 409.258 1.425 20 5 HDBDMM CN(C)C(=O)CN1CCC([N-]S(=O)(=O)c2cc(Cl)ccc2[N+](=O)[O-])CC1 ZINC000731676688 1075460887 /nfs/dbraw/zinc/46/08/87/1075460887.db2.gz SGCDRDSMQAFUCK-UHFFFAOYSA-N -1 1 404.876 1.079 20 5 HDBDMM O=C(c1cc(OCC(F)(F)F)ccc1[N+](=O)[O-])N1CCO[C@@H](c2nn[n-]n2)C1 ZINC000732089349 1075623495 /nfs/dbraw/zinc/62/34/95/1075623495.db2.gz IDKWPRHGTZGRGG-LLVKDONJSA-N -1 1 402.289 1.263 20 5 HDBDMM CC[C@H]1Oc2cc([C@H](C)[N-]S(=O)(=O)c3cn(CC)nc3[N+](=O)[O-])ccc2NC1=O ZINC000611106457 1075838210 /nfs/dbraw/zinc/83/82/10/1075838210.db2.gz GOZVJCQMHZGKKN-GXFFZTMASA-N -1 1 423.451 1.960 20 5 HDBDMM CCn1cc(S(=O)(=O)[N-]C[C@@H]2CCN(c3ccc(F)c(F)c3)C2)c([N+](=O)[O-])n1 ZINC000611106931 1075838689 /nfs/dbraw/zinc/83/86/89/1075838689.db2.gz CEQCWIUPMXOTLA-NSHDSACASA-N -1 1 415.422 1.894 20 5 HDBDMM Cc1nnc(CC[N-]S(=O)(=O)c2ccc(Br)cc2[N+](=O)[O-])n1C ZINC000429341343 1075123467 /nfs/dbraw/zinc/12/34/67/1075123467.db2.gz ZUAQDUBNLAJXME-UHFFFAOYSA-N -1 1 404.246 1.315 20 5 HDBDMM O=[N+]([O-])c1ccc(Cl)cc1S(=O)(=O)[N-]CCS(=O)(=O)NCC1CCC1 ZINC000731674102 1075458166 /nfs/dbraw/zinc/45/81/66/1075458166.db2.gz ZQRCKKTXPWMZON-UHFFFAOYSA-N -1 1 411.889 1.246 20 5 HDBDMM Cc1cc([N+](=O)[O-])cc(S(=O)(=O)[N-]c2ccc(N3CCNC(=O)C3)cc2)c1C ZINC000731781806 1075523523 /nfs/dbraw/zinc/52/35/23/1075523523.db2.gz DPACPIOERJBOGF-UHFFFAOYSA-N -1 1 404.448 1.949 20 5 HDBDMM O=C(CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])N1CCO[C@H](c2nn[n-]n2)C1 ZINC000731855341 1075537086 /nfs/dbraw/zinc/53/70/86/1075537086.db2.gz ZKEXTVGVSHOYRO-LBPRGKRZSA-N -1 1 415.332 1.529 20 5 HDBDMM Cc1nn(Cc2ccc(C(=O)N3CCO[C@H](c4nn[n-]n4)C3)cc2)c(C)c1[N+](=O)[O-] ZINC000732089790 1075622490 /nfs/dbraw/zinc/62/24/90/1075622490.db2.gz MVKMVBYXECCXCO-HNNXBMFYSA-N -1 1 412.410 1.183 20 5 HDBDMM CN(c1ccc(C[N-]S(=O)(=O)c2cccc(F)c2[N+](=O)[O-])cc1)S(C)(=O)=O ZINC000732226968 1075683073 /nfs/dbraw/zinc/68/30/73/1075683073.db2.gz UJJYXGZNLHQZIZ-UHFFFAOYSA-N -1 1 417.440 1.608 20 5 HDBDMM CCn1cc(S(=O)(=O)[N-]Cc2cccc(CN3CCOCC3)c2)c([N+](=O)[O-])n1 ZINC000611105295 1075837046 /nfs/dbraw/zinc/83/70/46/1075837046.db2.gz RQACYLPURAGWSE-UHFFFAOYSA-N -1 1 409.468 1.122 20 5 HDBDMM CCn1cc(S(=O)(=O)[N-][C@H](CC(N)=O)c2cccc(Cl)c2)c([N+](=O)[O-])n1 ZINC000611106345 1075838220 /nfs/dbraw/zinc/83/82/20/1075838220.db2.gz GZWSEAJFKWXNIT-LLVKDONJSA-N -1 1 401.832 1.360 20 5 HDBDMM CCn1cc(S(=O)(=O)[N-]CCc2ccn(-c3ccc(F)cc3)n2)c([N+](=O)[O-])n1 ZINC000611106697 1075839229 /nfs/dbraw/zinc/83/92/29/1075839229.db2.gz ZGUGUXIZKNQYSI-UHFFFAOYSA-N -1 1 408.415 1.657 20 5 HDBDMM C[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)Nc1ccc(F)cc1[N-]S(C)(=O)=O ZINC000611356726 1075911875 /nfs/dbraw/zinc/91/18/75/1075911875.db2.gz JOZQJFGILKOALH-SNVBAGLBSA-N -1 1 424.410 1.862 20 5 HDBDMM O=[N+]([O-])c1ccc(Br)cc1S(=O)(=O)[N-]C[C@H](O)C1CCOCC1 ZINC000751423425 1076138519 /nfs/dbraw/zinc/13/85/19/1076138519.db2.gz PYNJRKVRHHHCOU-LBPRGKRZSA-N -1 1 409.258 1.423 20 5 HDBDMM O=C(COC(=O)CNC(=O)c1c(Cl)cccc1[N+](=O)[O-])[N-]C(=O)c1ccccc1 ZINC000731101936 1076725011 /nfs/dbraw/zinc/72/50/11/1076725011.db2.gz JGAUZNZCLCJHQE-UHFFFAOYSA-N -1 1 419.777 1.478 20 5 HDBDMM COc1cc[n-]c(=NNS(=O)(=O)c2cc(Br)cc([N+](=O)[O-])c2)n1 ZINC000731176999 1076744751 /nfs/dbraw/zinc/74/47/51/1076744751.db2.gz AJFUSXYRSAFDRP-UHFFFAOYSA-N -1 1 404.202 1.461 20 5 HDBDMM C[N-]S(=O)(=O)c1ccc(C(=O)O[C@@H]2CCN(c3cccc([N+](=O)[O-])c3)C2=O)o1 ZINC000731510498 1075379617 /nfs/dbraw/zinc/37/96/17/1075379617.db2.gz BNJAGIKUMFQAEP-GFCCVEGCSA-N -1 1 409.376 1.058 20 5 HDBDMM COc1ccc(NC(=O)COc2ccc(C=O)cc2[N+](=O)[O-])cc1[N-]S(C)(=O)=O ZINC000731602311 1075407440 /nfs/dbraw/zinc/40/74/40/1075407440.db2.gz BTJRHLWGWARFOP-UHFFFAOYSA-N -1 1 423.403 1.805 20 5 HDBDMM CCn1cc(S(=O)(=O)[N-]Cc2ccc(OC)c(OC(F)F)c2)c([N+](=O)[O-])n1 ZINC000611105960 1075837406 /nfs/dbraw/zinc/83/74/06/1075837406.db2.gz OWKFZEJEOIDLOO-UHFFFAOYSA-N -1 1 406.367 1.900 20 5 HDBDMM CNC(=O)[C@H](CC(C)C)[N-]S(=O)(=O)c1ccc(Br)cc1[N+](=O)[O-] ZINC000611118417 1075845622 /nfs/dbraw/zinc/84/56/22/1075845622.db2.gz FDHMCCOASMYHAT-JTQLQIEISA-N -1 1 408.274 1.796 20 5 HDBDMM Cn1cc([C@H](CO)[N-]S(=O)(=O)c2ccc(Br)cc2[N+](=O)[O-])cn1 ZINC000611134073 1075848908 /nfs/dbraw/zinc/84/89/08/1075848908.db2.gz BBCJYGVFNNMKTL-JTQLQIEISA-N -1 1 405.230 1.103 20 5 HDBDMM CC1=NC(=S)N[C@@H](c2ccc(OCC(=O)[O-])c([N+](=O)[O-])c2)C1C(=O)OC(C)C ZINC000731594699 1075404186 /nfs/dbraw/zinc/40/41/86/1075404186.db2.gz JSLKNIYQDWFQGJ-HNNXBMFYSA-N -1 1 409.420 1.803 20 5 HDBDMM CCn1cc(S(=O)(=O)[N-][C@H](Cc2ccccc2)C(=O)N2CCCC2)c([N+](=O)[O-])n1 ZINC000611105129 1075836546 /nfs/dbraw/zinc/83/65/46/1075836546.db2.gz PJOWKEUMXCRGQW-OAHLLOKOSA-N -1 1 421.479 1.323 20 5 HDBDMM CCn1cc(S(=O)(=O)[N-][C@H](CC(=O)OC)c2ccc(OC)cc2)c([N+](=O)[O-])n1 ZINC000611104664 1075836790 /nfs/dbraw/zinc/83/67/90/1075836790.db2.gz CGIQUXTWHOONBQ-CYBMUJFWSA-N -1 1 412.424 1.403 20 5 HDBDMM CCn1cc(S(=O)(=O)[N-]C[C@@H](Cc2ccccc2Cl)C(N)=O)c([N+](=O)[O-])n1 ZINC000611105771 1075837636 /nfs/dbraw/zinc/83/76/36/1075837636.db2.gz MTKZFVDAWTWXLD-LLVKDONJSA-N -1 1 415.859 1.087 20 5 HDBDMM CC[C@@H]1Oc2cc([C@@H](C)[N-]S(=O)(=O)c3cn(CC)nc3[N+](=O)[O-])ccc2NC1=O ZINC000611106458 1075838352 /nfs/dbraw/zinc/83/83/52/1075838352.db2.gz GOZVJCQMHZGKKN-MFKMUULPSA-N -1 1 423.451 1.960 20 5 HDBDMM CCn1cc(S(=O)(=O)[N-]CC2(c3ccc(F)cc3)CCOCC2)c([N+](=O)[O-])n1 ZINC000611107196 1075838541 /nfs/dbraw/zinc/83/85/41/1075838541.db2.gz BXKNBYVAUJOIDF-UHFFFAOYSA-N -1 1 412.443 1.977 20 5 HDBDMM CCS(=O)(=O)C[C@H](C)[N-]S(=O)(=O)c1ccc(Br)cc1[N+](=O)[O-] ZINC000611133857 1075849177 /nfs/dbraw/zinc/84/91/77/1075849177.db2.gz CMYMFUFKBZIIHB-QMMMGPOBSA-N -1 1 415.287 1.459 20 5 HDBDMM Cc1ccc(S(=O)(=O)[N-]c2ccc(NC(=S)NCC(N)=O)cc2)cc1[N+](=O)[O-] ZINC000727066014 1076036931 /nfs/dbraw/zinc/03/69/31/1076036931.db2.gz JHAKQJPQLCRDTD-UHFFFAOYSA-N -1 1 423.476 1.476 20 5 HDBDMM C[C@@H](Nc1ccc(C(=O)N2CCO[C@H](c3nn[n-]n3)C2)cc1[N+](=O)[O-])c1ccccn1 ZINC000731880694 1075550686 /nfs/dbraw/zinc/55/06/86/1075550686.db2.gz VYZQQGGYBRBHIT-PXAZEXFGSA-N -1 1 424.421 1.890 20 5 HDBDMM C[C@@H]1C[C@@H](C)CN(c2ccc(C(=O)N3CCO[C@@H](c4nn[n-]n4)C3)cc2[N+](=O)[O-])C1 ZINC000732089964 1075623910 /nfs/dbraw/zinc/62/39/10/1075623910.db2.gz DQGJWBOUVXLKAP-PBFPGSCMSA-N -1 1 415.454 1.804 20 5 HDBDMM COc1cc(C[N-]S(=O)(=O)c2cccc(F)c2[N+](=O)[O-])ccc1OCC(N)=O ZINC000732215831 1075670323 /nfs/dbraw/zinc/67/03/23/1075670323.db2.gz HLMUVWGHQSOZGQ-UHFFFAOYSA-N -1 1 413.383 1.085 20 5 HDBDMM O=[N+]([O-])c1c(F)cccc1S(=O)(=O)[N-][C@H](Cc1ccccc1)CN1CCOCC1 ZINC000732226500 1075683360 /nfs/dbraw/zinc/68/33/60/1075683360.db2.gz KQRJYQZXGTVMEY-MRXNPFEDSA-N -1 1 423.466 1.956 20 5 HDBDMM Cc1onc(N)c1S(=O)(=O)[N-]CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000581004752 1075727654 /nfs/dbraw/zinc/72/76/54/1075727654.db2.gz SZZLDGJHDHFBHA-UHFFFAOYSA-N -1 1 409.346 1.883 20 5 HDBDMM CCn1cc(S(=O)(=O)[N-][C@@H](Cc2nccn2C)c2ccccc2)c([N+](=O)[O-])n1 ZINC000611106441 1075838360 /nfs/dbraw/zinc/83/83/60/1075838360.db2.gz FECIIMHMBXEWJG-AWEZNQCLSA-N -1 1 404.452 1.807 20 5 HDBDMM CCn1cc(S(=O)(=O)[N-][C@@H](C)C2(N3CCOCC3)CCCC2)c([N+](=O)[O-])n1 ZINC000611106824 1075838628 /nfs/dbraw/zinc/83/86/28/1075838628.db2.gz OPIJBYHOUGLRBW-ZDUSSCGKSA-N -1 1 401.489 1.123 20 5 HDBDMM CCn1cc(S(=O)(=O)[N-][C@@H](c2noc(C)n2)c2ccccc2OC)c([N+](=O)[O-])n1 ZINC000611107600 1075839446 /nfs/dbraw/zinc/83/94/46/1075839446.db2.gz VIALRZIGEUJDJN-CQSZACIVSA-N -1 1 422.423 1.579 20 5 HDBDMM Cc1nc2n(n1)C[C@@H]([N-]S(=O)(=O)c1cc(Br)ccc1[N+](=O)[O-])CC2 ZINC000727171774 1076069040 /nfs/dbraw/zinc/06/90/40/1076069040.db2.gz FGIQHFAJAISVTA-JTQLQIEISA-N -1 1 416.257 1.551 20 5 HDBDMM Cc1cccc([N+](=O)[O-])c1NC(=O)COC(=O)Cc1c(C)nc2cc(=O)[n-]n2c1C ZINC000731448545 1075345941 /nfs/dbraw/zinc/34/59/41/1075345941.db2.gz XYZZNYMFEXXNNS-UHFFFAOYSA-N -1 1 413.390 1.993 20 5 HDBDMM O=C(c1cc(OCC(F)(F)F)ccc1[N+](=O)[O-])N1CCO[C@H](c2nn[n-]n2)C1 ZINC000732089350 1075623467 /nfs/dbraw/zinc/62/34/67/1075623467.db2.gz IDKWPRHGTZGRGG-NSHDSACASA-N -1 1 402.289 1.263 20 5 HDBDMM CCn1cc(S(=O)(=O)[N-]Cc2nn(-c3ccccc3)c3c2CCC3)c([N+](=O)[O-])n1 ZINC000611105276 1075837025 /nfs/dbraw/zinc/83/70/25/1075837025.db2.gz OHVAEYTVJXZQDJ-UHFFFAOYSA-N -1 1 416.463 1.964 20 5 HDBDMM Cc1c(C(=O)OCC(=O)[N-]C(=O)c2ccccc2)nnn1-c1cccc([N+](=O)[O-])c1 ZINC000733512702 1076087448 /nfs/dbraw/zinc/08/74/48/1076087448.db2.gz GUXYDYLAKBJHKL-UHFFFAOYSA-N -1 1 409.358 1.597 20 5 HDBDMM C[C@@H]1C[C@H](C)CN(c2ccc(C(=O)N3CCO[C@@H](c4nn[n-]n4)C3)cc2[N+](=O)[O-])C1 ZINC000732089962 1075623988 /nfs/dbraw/zinc/62/39/88/1075623988.db2.gz DQGJWBOUVXLKAP-IIYDPXPESA-N -1 1 415.454 1.804 20 5 HDBDMM CCn1cc(S(=O)(=O)[N-][C@@H]2CCN(C(=O)CCc3ccccc3)C2)c([N+](=O)[O-])n1 ZINC000611106910 1075838914 /nfs/dbraw/zinc/83/89/14/1075838914.db2.gz ZZRLAOPWBPFMLZ-OAHLLOKOSA-N -1 1 421.479 1.323 20 5 HDBDMM CCn1cc(S(=O)(=O)[N-]CCS(=O)(=O)c2ccc(Cl)cc2)c([N+](=O)[O-])n1 ZINC000611107277 1075839179 /nfs/dbraw/zinc/83/91/79/1075839179.db2.gz KDCWFAREVXBEGN-UHFFFAOYSA-N -1 1 422.872 1.217 20 5 HDBDMM Cc1c(Br)cc(S(=O)(=O)[N-]c2cc(C(N)=O)[nH]n2)cc1[N+](=O)[O-] ZINC000611164867 1075864884 /nfs/dbraw/zinc/86/48/84/1075864884.db2.gz DOVANGUBYFESFA-UHFFFAOYSA-N -1 1 404.202 1.289 20 5 HDBDMM C[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)Nc1ccc(F)cc1[N-]S(C)(=O)=O ZINC000611356725 1075911839 /nfs/dbraw/zinc/91/18/39/1075911839.db2.gz JOZQJFGILKOALH-JTQLQIEISA-N -1 1 424.410 1.862 20 5 HDBDMM CC1CCN(c2ccc(C(=O)N3CCO[C@H](c4nn[n-]n4)C3)cc2[N+](=O)[O-])CC1 ZINC000732090981 1075625673 /nfs/dbraw/zinc/62/56/73/1075625673.db2.gz WVJWNXZWIDYHML-INIZCTEOSA-N -1 1 401.427 1.558 20 5 HDBDMM CCN(CC)S(=O)(=O)c1ccc(OS(=O)(=O)c2c[n-]nc2C)c([N+](=O)[O-])c1 ZINC000732215080 1075670317 /nfs/dbraw/zinc/67/03/17/1075670317.db2.gz BWAPRIJTTVLVLV-UHFFFAOYSA-N -1 1 418.453 1.425 20 5 HDBDMM C[C@H](C[N-]S(=O)(=O)c1ccc(Br)cc1[N+](=O)[O-])S(C)(=O)=O ZINC000611083914 1075831591 /nfs/dbraw/zinc/83/15/91/1075831591.db2.gz NWQLFOIINISEDN-SSDOTTSWSA-N -1 1 401.260 1.069 20 5 HDBDMM CCn1cc(S(=O)(=O)[N-]CC(=O)Nc2cccc3cccnc32)c([N+](=O)[O-])n1 ZINC000611105536 1075838046 /nfs/dbraw/zinc/83/80/46/1075838046.db2.gz DJFHUIGVNDQBGY-UHFFFAOYSA-N -1 1 404.408 1.276 20 5 HDBDMM CCn1cc(S(=O)(=O)[N-][C@H](C)c2cccc(N3CCCC3=O)c2)c([N+](=O)[O-])n1 ZINC000611107086 1075838639 /nfs/dbraw/zinc/83/86/39/1075838639.db2.gz ZNNSQKOONJBXSA-GFCCVEGCSA-N -1 1 407.452 1.978 20 5 HDBDMM CCn1cc(S(=O)(=O)[N-][C@H](C)C2(N3CCOCC3)CCCC2)c([N+](=O)[O-])n1 ZINC000611106823 1075838645 /nfs/dbraw/zinc/83/86/45/1075838645.db2.gz OPIJBYHOUGLRBW-CYBMUJFWSA-N -1 1 401.489 1.123 20 5 HDBDMM CCn1cc(S(=O)(=O)[N-]CCOc2ccc(Br)cc2)c([N+](=O)[O-])n1 ZINC000611106937 1075838651 /nfs/dbraw/zinc/83/86/51/1075838651.db2.gz CXLKRPCLFNMORH-UHFFFAOYSA-N -1 1 419.257 1.931 20 5 HDBDMM O=[N+]([O-])c1cc(Br)ccc1S(=O)(=O)[N-][C@H]1CCO[C@]2(CCOC2)C1 ZINC000611292476 1075894866 /nfs/dbraw/zinc/89/48/66/1075894866.db2.gz DEIXGJLYJWANRN-SMDDNHRTSA-N -1 1 421.269 1.974 20 5 HDBDMM CCCC1=C(C(=O)OC)[C@@H](c2ccc(OCC(=O)[O-])c([N+](=O)[O-])c2)NC(=S)N1 ZINC000731594102 1075403430 /nfs/dbraw/zinc/40/34/30/1075403430.db2.gz DAWWIHAQVQYGQQ-OAHLLOKOSA-N -1 1 409.420 1.804 20 5 HDBDMM CC1CCN(c2ccc([N+](=O)[O-])cc2C(=O)N2CCO[C@@H](c3nn[n-]n3)C2)CC1 ZINC000731855076 1075537452 /nfs/dbraw/zinc/53/74/52/1075537452.db2.gz PWNTXOIWXNGWJC-MRXNPFEDSA-N -1 1 401.427 1.558 20 5 HDBDMM CCn1cc(S(=O)(=O)[N-]Cc2ccc(N3CCC(C)CC3)nc2)c([N+](=O)[O-])n1 ZINC000611106248 1075838027 /nfs/dbraw/zinc/83/80/27/1075838027.db2.gz UYYJDCWFZAZFPN-UHFFFAOYSA-N -1 1 408.484 1.921 20 5 HDBDMM CCn1cc(S(=O)(=O)[N-]CCC2CCN(CC(F)(F)F)CC2)c([N+](=O)[O-])n1 ZINC000611106562 1075838195 /nfs/dbraw/zinc/83/81/95/1075838195.db2.gz WXMLJYCWRYKLRO-UHFFFAOYSA-N -1 1 413.422 1.754 20 5 HDBDMM CC(C)C(=O)NCCC[N-]S(=O)(=O)c1ccc(Br)cc1[N+](=O)[O-] ZINC000611118325 1075845554 /nfs/dbraw/zinc/84/55/54/1075845554.db2.gz MOQSOBTYBUMSKI-UHFFFAOYSA-N -1 1 408.274 1.798 20 5 HDBDMM CN(CCc1ccccn1)C(=O)C[N-]S(=O)(=O)c1cc(Cl)ccc1[N+](=O)[O-] ZINC000727462020 1076135269 /nfs/dbraw/zinc/13/52/69/1076135269.db2.gz IODQSFGQCVEJBR-UHFFFAOYSA-N -1 1 412.855 1.623 20 5 HDBDMM C[C@@H]1C[C@H](C)CN(c2ccc(C(=O)N3CCO[C@H](c4nn[n-]n4)C3)cc2[N+](=O)[O-])C1 ZINC000732089961 1075623947 /nfs/dbraw/zinc/62/39/47/1075623947.db2.gz DQGJWBOUVXLKAP-AHIWAGSCSA-N -1 1 415.454 1.804 20 5 HDBDMM CCn1cc(S(=O)(=O)[N-]Cc2ccc(NC(=O)NC(C)C)cc2)c([N+](=O)[O-])n1 ZINC000611106121 1075837364 /nfs/dbraw/zinc/83/73/64/1075837364.db2.gz DWWHPMHDJCFLQC-UHFFFAOYSA-N -1 1 410.456 1.820 20 5 HDBDMM CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)c1cc([N+](=O)[O-])c[n-]c1=O ZINC000728081753 1076335177 /nfs/dbraw/zinc/33/51/77/1076335177.db2.gz AMVIBQVNVGICBT-UHFFFAOYSA-N -1 1 415.406 1.243 20 5 HDBDMM CCc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc(N2CCNC(=O)C2)cc1 ZINC000731782064 1075523318 /nfs/dbraw/zinc/52/33/18/1075523318.db2.gz HWCBGRVRNWELEI-UHFFFAOYSA-N -1 1 404.448 1.894 20 5 HDBDMM C[C@H](Nc1ccc(C(=O)N2CCO[C@H](c3nn[n-]n3)C2)cc1[N+](=O)[O-])c1ccccn1 ZINC000731880696 1075550930 /nfs/dbraw/zinc/55/09/30/1075550930.db2.gz VYZQQGGYBRBHIT-SJCJKPOMSA-N -1 1 424.421 1.890 20 5 HDBDMM NC(=O)c1ccccc1N1CC[C@H]([N-]S(=O)(=O)c2cc(Cl)ccc2[N+](=O)[O-])C1 ZINC000732571870 1075782377 /nfs/dbraw/zinc/78/23/77/1075782377.db2.gz ZJXFMHLPOOOHBL-LBPRGKRZSA-N -1 1 424.866 1.904 20 5 HDBDMM O=C1[C@@H]([N-]S(=O)(=O)c2cc(Cl)ccc2[N+](=O)[O-])CCN1CC(F)(F)F ZINC000732571780 1075782636 /nfs/dbraw/zinc/78/26/36/1075782636.db2.gz YOWNYFIWZYLRRA-QMMMGPOBSA-N -1 1 401.750 1.690 20 5 HDBDMM CCn1cc(S(=O)(=O)[N-][C@@H]2CCN(c3ccc(F)cc3F)C2)c([N+](=O)[O-])n1 ZINC000611105355 1075837874 /nfs/dbraw/zinc/83/78/74/1075837874.db2.gz BEOWDHNPBMZOFX-LLVKDONJSA-N -1 1 401.395 1.647 20 5 HDBDMM Cc1noc(CCC[N-]S(=O)(=O)c2cc(Br)ccc2[N+](=O)[O-])n1 ZINC000727460120 1076133849 /nfs/dbraw/zinc/13/38/49/1076133849.db2.gz IPWYQPVINUARSV-UHFFFAOYSA-N -1 1 405.230 1.960 20 5 HDBDMM Cc1cc([N+](=O)[O-])c(C)c(S(=O)(=O)[N-]c2ccc(CC(=O)NCCO)cc2)c1 ZINC000543659789 1075409611 /nfs/dbraw/zinc/40/96/11/1075409611.db2.gz VSCFLHIAJKIUSM-UHFFFAOYSA-N -1 1 407.448 1.663 20 5 HDBDMM COc1ccc(C(=O)[N-]C(=O)COC(=O)COc2ccc(C=O)cc2[N+](=O)[O-])cc1 ZINC000731734537 1075485756 /nfs/dbraw/zinc/48/57/56/1075485756.db2.gz ZNJFGKQVWWIKRI-UHFFFAOYSA-N -1 1 416.342 1.295 20 5 HDBDMM O=C(CSc1nncn1CCc1ccccn1)[N-]C(=O)c1cccc([N+](=O)[O-])c1 ZINC000731937877 1075575497 /nfs/dbraw/zinc/57/54/97/1075575497.db2.gz OBAAORBBJPKATJ-UHFFFAOYSA-N -1 1 412.431 1.873 20 5 HDBDMM Cn1cc(CN2C[C@@H](F)C[C@H]2C[N-]S(=O)(=O)c2ccc([N+](=O)[O-])s2)cn1 ZINC000509271284 1075778256 /nfs/dbraw/zinc/77/82/56/1075778256.db2.gz SHRHAGWOSMQRPV-RYUDHWBXSA-N -1 1 403.461 1.281 20 5 HDBDMM NC(=O)c1ccccc1N1CC[C@H]([N-]S(=O)(=O)c2cccc(F)c2[N+](=O)[O-])C1 ZINC000732570958 1075782087 /nfs/dbraw/zinc/78/20/87/1075782087.db2.gz MGRUAVXKGLAVRN-NSHDSACASA-N -1 1 408.411 1.390 20 5 HDBDMM O=C1[C@H]([N-]S(=O)(=O)c2cc(Cl)ccc2[N+](=O)[O-])CCN1CC(F)(F)F ZINC000732571779 1075782296 /nfs/dbraw/zinc/78/22/96/1075782296.db2.gz YOWNYFIWZYLRRA-MRVPVSSYSA-N -1 1 401.750 1.690 20 5 HDBDMM CCn1cc(S(=O)(=O)[N-]C[C@@H](CO)Cc2c(F)cccc2Cl)c([N+](=O)[O-])n1 ZINC000611106658 1075839271 /nfs/dbraw/zinc/83/92/71/1075839271.db2.gz SYXAHMYEPNDEJZ-JTQLQIEISA-N -1 1 420.850 1.733 20 5 HDBDMM CNS(=O)(=O)c1cccc([C@H](C)[N-]S(=O)(=O)c2cccc(F)c2[N+](=O)[O-])c1 ZINC000727462366 1076135916 /nfs/dbraw/zinc/13/59/16/1076135916.db2.gz TWQZPHPWERFSJI-JTQLQIEISA-N -1 1 417.440 1.682 20 5 HDBDMM CC(C)OC(=O)C[C@@H](NC(=O)CCn1cc[n-]c(=O)c1=O)c1ccccc1[N+](=O)[O-] ZINC000727849325 1076270827 /nfs/dbraw/zinc/27/08/27/1076270827.db2.gz XMEGPWDXUIBSDU-CQSZACIVSA-N -1 1 418.406 1.034 20 5 HDBDMM O=C(NCc1nn[n-]n1)c1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1Cl ZINC000731887414 1075556113 /nfs/dbraw/zinc/55/61/13/1075556113.db2.gz KDSYAUSEDXELIC-UHFFFAOYSA-N -1 1 401.770 1.944 20 5 HDBDMM Nc1nc(NCc2ccccc2[N-]S(=O)(=O)c2ccccc2)ncc1[N+](=O)[O-] ZINC000608831790 1075711242 /nfs/dbraw/zinc/71/12/42/1075711242.db2.gz VGXSGPFEASGUJO-UHFFFAOYSA-N -1 1 400.420 1.802 20 5 HDBDMM NC(=O)c1ccccc1N1CC[C@@H]([N-]S(=O)(=O)c2cc(Cl)ccc2[N+](=O)[O-])C1 ZINC000732571868 1075782262 /nfs/dbraw/zinc/78/22/62/1075782262.db2.gz ZJXFMHLPOOOHBL-GFCCVEGCSA-N -1 1 424.866 1.904 20 5 HDBDMM Cn1cc([C@@H](CO)[N-]S(=O)(=O)c2ccc(Br)cc2[N+](=O)[O-])cn1 ZINC000611134074 1075848935 /nfs/dbraw/zinc/84/89/35/1075848935.db2.gz BBCJYGVFNNMKTL-SNVBAGLBSA-N -1 1 405.230 1.103 20 5 HDBDMM O=[N+]([O-])c1ncccc1S(=O)(=O)[N-][C@@H](CO)c1ccc(Br)cc1 ZINC000611243328 1075882122 /nfs/dbraw/zinc/88/21/22/1075882122.db2.gz IYEXZVMRYZKWGX-NSHDSACASA-N -1 1 402.226 1.764 20 5 HDBDMM COc1ccc(C(=O)[N-]C(=O)COC(=O)c2cc([N+](=O)[O-])cc3c2OCCO3)cc1 ZINC000727568019 1076174554 /nfs/dbraw/zinc/17/45/54/1076174554.db2.gz MODMHXRCFKSSEE-UHFFFAOYSA-N -1 1 416.342 1.488 20 5 HDBDMM CCCC1=C(C(=O)OC)[C@H](c2ccc(OCC(=O)[O-])c([N+](=O)[O-])c2)NC(=S)N1 ZINC000731594100 1075403279 /nfs/dbraw/zinc/40/32/79/1075403279.db2.gz DAWWIHAQVQYGQQ-HNNXBMFYSA-N -1 1 409.420 1.804 20 5 HDBDMM COc1ccc([N-]S(=O)(=O)c2cc(C)cc([N+](=O)[O-])c2C)cc1-n1cnnn1 ZINC000543662661 1075443819 /nfs/dbraw/zinc/44/38/19/1075443819.db2.gz JFILJDJHJZQBMF-UHFFFAOYSA-N -1 1 404.408 1.997 20 5 HDBDMM CCn1cc(S(=O)(=O)[N-][C@@H](Cc2ccccc2)C(=O)N2CCCC2)c([N+](=O)[O-])n1 ZINC000611105128 1075836588 /nfs/dbraw/zinc/83/65/88/1075836588.db2.gz PJOWKEUMXCRGQW-HNNXBMFYSA-N -1 1 421.479 1.323 20 5 HDBDMM CCn1cc(S(=O)(=O)[N-][C@@H](CC(=O)OC)c2ccc(OC)cc2)c([N+](=O)[O-])n1 ZINC000611104665 1075836863 /nfs/dbraw/zinc/83/68/63/1075836863.db2.gz CGIQUXTWHOONBQ-ZDUSSCGKSA-N -1 1 412.424 1.403 20 5 HDBDMM CCn1cc(S(=O)(=O)[N-][C@H](C)c2nc(Cc3ccccc3)no2)c([N+](=O)[O-])n1 ZINC000611106330 1075838366 /nfs/dbraw/zinc/83/83/66/1075838366.db2.gz GOGVAXOGRJRISF-LLVKDONJSA-N -1 1 406.424 1.825 20 5 HDBDMM CCn1cc(S(=O)(=O)[N-][C@@H](C)c2cccc(N3CCCC3=O)c2)c([N+](=O)[O-])n1 ZINC000611107087 1075838678 /nfs/dbraw/zinc/83/86/78/1075838678.db2.gz ZNNSQKOONJBXSA-LBPRGKRZSA-N -1 1 407.452 1.978 20 5 HDBDMM O=[N+]([O-])c1ncccc1S(=O)(=O)[N-][C@H](CO)c1ccc(Br)cc1 ZINC000611243322 1075882114 /nfs/dbraw/zinc/88/21/14/1075882114.db2.gz IYEXZVMRYZKWGX-LLVKDONJSA-N -1 1 402.226 1.764 20 5 HDBDMM Cc1c(Cl)cc(S(=O)(=O)[N-]c2cccc(NC(=O)C(N)=O)c2)cc1[N+](=O)[O-] ZINC000509379070 1075335634 /nfs/dbraw/zinc/33/56/34/1075335634.db2.gz OCHITUXEKZLWNF-UHFFFAOYSA-N -1 1 412.811 1.781 20 5 HDBDMM O=C(c1ccc(NCc2ccccc2)c([N+](=O)[O-])c1)N1CCO[C@@H](c2nn[n-]n2)C1 ZINC000732092385 1075608870 /nfs/dbraw/zinc/60/88/70/1075608870.db2.gz YTRSMFYVHZFJLK-QGZVFWFLSA-N -1 1 409.406 1.934 20 5 HDBDMM COC(=O)[C@@H](CC(F)F)[N-]S(=O)(=O)c1ccc(Br)cc1[N+](=O)[O-] ZINC000611184674 1075871616 /nfs/dbraw/zinc/87/16/16/1075871616.db2.gz DXTNLLFMZYXSAR-SSDOTTSWSA-N -1 1 417.184 1.832 20 5 HDBDMM O=[N+]([O-])c1ccc(Br)cc1S(=O)(=O)[N-]CCOC[C@H]1CCOC1 ZINC000731676452 1075459416 /nfs/dbraw/zinc/45/94/16/1075459416.db2.gz GURZPZUYQKLTSC-JTQLQIEISA-N -1 1 409.258 1.689 20 5 HDBDMM O=C(c1ccc(NCc2ccccc2)c([N+](=O)[O-])c1)N1CCO[C@H](c2nn[n-]n2)C1 ZINC000732092382 1075608867 /nfs/dbraw/zinc/60/88/67/1075608867.db2.gz YTRSMFYVHZFJLK-KRWDZBQOSA-N -1 1 409.406 1.934 20 5 HDBDMM NC(=O)c1ccccc1N1CC[C@@H]([N-]S(=O)(=O)c2cccc(F)c2[N+](=O)[O-])C1 ZINC000732570957 1075782061 /nfs/dbraw/zinc/78/20/61/1075782061.db2.gz MGRUAVXKGLAVRN-LLVKDONJSA-N -1 1 408.411 1.390 20 5 HDBDMM CCn1cc(S(=O)(=O)[N-]C2(c3ccc(OC)cc3)CCOCC2)c([N+](=O)[O-])n1 ZINC000611106072 1075837429 /nfs/dbraw/zinc/83/74/29/1075837429.db2.gz VUZJMTOAWMGZCY-UHFFFAOYSA-N -1 1 410.452 1.804 20 5 HDBDMM CCn1cc(S(=O)(=O)[N-][C@H]2CCN(C(=O)CCc3ccccc3)C2)c([N+](=O)[O-])n1 ZINC000611106909 1075838705 /nfs/dbraw/zinc/83/87/05/1075838705.db2.gz ZZRLAOPWBPFMLZ-HNNXBMFYSA-N -1 1 421.479 1.323 20 5 HDBDMM O=[N+]([O-])c1cc(Br)ccc1S(=O)(=O)[N-][C@@H]1CCO[C@@]2(CCOC2)C1 ZINC000611292475 1075894829 /nfs/dbraw/zinc/89/48/29/1075894829.db2.gz DEIXGJLYJWANRN-RISCZKNCSA-N -1 1 421.269 1.974 20 5 HDBDMM O=[N+]([O-])c1cc(Br)ccc1S(=O)(=O)[N-][C@@H]1CCO[C@]2(CCOC2)C1 ZINC000611292473 1075894941 /nfs/dbraw/zinc/89/49/41/1075894941.db2.gz DEIXGJLYJWANRN-BXUZGUMPSA-N -1 1 421.269 1.974 20 5 HDBDMM O=[N+]([O-])c1cccc(Cl)c1S(=O)(=O)[N-]CCc1nnnn1-c1ccccc1 ZINC000509339021 1075152963 /nfs/dbraw/zinc/15/29/63/1075152963.db2.gz RFVRCMBQAIFUFI-UHFFFAOYSA-N -1 1 408.827 1.745 20 5 HDBDMM O=C(CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])N1CCO[C@@H](c2nn[n-]n2)C1 ZINC000731855339 1075537075 /nfs/dbraw/zinc/53/70/75/1075537075.db2.gz ZKEXTVGVSHOYRO-GFCCVEGCSA-N -1 1 415.332 1.529 20 5 HDBDMM O=[N+]([O-])c1c(F)cccc1S(=O)(=O)[N-][C@@H](Cc1ccccc1)CN1CCOCC1 ZINC000732226498 1075683427 /nfs/dbraw/zinc/68/34/27/1075683427.db2.gz KQRJYQZXGTVMEY-INIZCTEOSA-N -1 1 423.466 1.956 20 5 HDBDMM Cc1onc(N)c1S(=O)(=O)[N-][C@@H](CC(=O)OC(C)C)c1ccccc1[N+](=O)[O-] ZINC000583840344 1075730206 /nfs/dbraw/zinc/73/02/06/1075730206.db2.gz TWWXXNDBYMWYCY-LBPRGKRZSA-N -1 1 412.424 1.835 20 5 HDBDMM O=C(CNC(=O)c1c(Cl)cccc1[N+](=O)[O-])N1CCC(c2n[n-]c(=O)o2)CC1 ZINC000509277972 1075817455 /nfs/dbraw/zinc/81/74/55/1075817455.db2.gz DJQUOKDOHQXWEU-UHFFFAOYSA-N -1 1 409.786 1.473 20 5 HDBDMM CCn1cc(S(=O)(=O)[N-][C@@H](c2nccn2C)c2cccc(F)c2)c([N+](=O)[O-])n1 ZINC000611104873 1075836568 /nfs/dbraw/zinc/83/65/68/1075836568.db2.gz VCVYESIOVBWEMK-CQSZACIVSA-N -1 1 408.415 1.752 20 5 HDBDMM CCn1cc(S(=O)(=O)[N-]Cc2ccc(CN3CCOCC3)cc2)c([N+](=O)[O-])n1 ZINC000611104797 1075836772 /nfs/dbraw/zinc/83/67/72/1075836772.db2.gz IUEYRBQRAVHMOF-UHFFFAOYSA-N -1 1 409.468 1.122 20 5 HDBDMM CCC(CC)C(=O)N1CCC([N-]S(=O)(=O)c2cn(CC)nc2[N+](=O)[O-])CC1 ZINC000611105346 1075837895 /nfs/dbraw/zinc/83/78/95/1075837895.db2.gz ZNPFNFJSWLDRJL-UHFFFAOYSA-N -1 1 401.489 1.517 20 5 HDBDMM CCn1cc(S(=O)(=O)[N-][C@H](CO)c2cccc(Br)c2)c([N+](=O)[O-])n1 ZINC000611107336 1075839198 /nfs/dbraw/zinc/83/91/98/1075839198.db2.gz KNVMOISOTRAAEN-LLVKDONJSA-N -1 1 419.257 1.586 20 5 HDBDMM CCn1cc(S(=O)(=O)[N-][C@@H](CO)c2cccc(Br)c2)c([N+](=O)[O-])n1 ZINC000611107337 1075839284 /nfs/dbraw/zinc/83/92/84/1075839284.db2.gz KNVMOISOTRAAEN-NSHDSACASA-N -1 1 419.257 1.586 20 5 HDBDMM Cc1nc2n(n1)C[C@H]([N-]S(=O)(=O)c1cc(Br)ccc1[N+](=O)[O-])CC2 ZINC000727171775 1076069156 /nfs/dbraw/zinc/06/91/56/1076069156.db2.gz FGIQHFAJAISVTA-SNVBAGLBSA-N -1 1 416.257 1.551 20 5 HDBDMM O=[N+]([O-])c1ccc(Br)cc1S(=O)(=O)[N-]C[C@@H](O)C1CCOCC1 ZINC000751423424 1076138140 /nfs/dbraw/zinc/13/81/40/1076138140.db2.gz PYNJRKVRHHHCOU-GFCCVEGCSA-N -1 1 409.258 1.423 20 5 HDBDMM O=C([O-])C1(NC(=O)c2ccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)CC1 ZINC000539569686 939282184 /nfs/dbraw/zinc/28/21/84/939282184.db2.gz RCHRAQHFOAUPTR-UHFFFAOYSA-N -1 1 405.388 1.743 20 5 HDBDMM C[N-]S(=O)(=O)c1ccc(C(=O)O[C@H]2CCN(c3cccc([N+](=O)[O-])c3)C2=O)o1 ZINC000731510500 1075379592 /nfs/dbraw/zinc/37/95/92/1075379592.db2.gz BNJAGIKUMFQAEP-LBPRGKRZSA-N -1 1 409.376 1.058 20 5 HDBDMM Cc1cc([N+](=O)[O-])c(C)c(S(=O)(=O)[N-]c2cccc(C(=O)NCCC(N)=O)c2)c1 ZINC000543658976 1075403731 /nfs/dbraw/zinc/40/37/31/1075403731.db2.gz PRSXVUCRAILPNL-UHFFFAOYSA-N -1 1 420.447 1.618 20 5 HDBDMM C[C@H](Nc1ccc(C(=O)N2CCO[C@@H](c3nn[n-]n3)C2)cc1[N+](=O)[O-])c1ccccn1 ZINC000731880700 1075550672 /nfs/dbraw/zinc/55/06/72/1075550672.db2.gz VYZQQGGYBRBHIT-YVEFUNNKSA-N -1 1 424.421 1.890 20 5 HDBDMM COC(=O)[C@H](CC(F)F)[N-]S(=O)(=O)c1ccc(Br)cc1[N+](=O)[O-] ZINC000611184675 1075871692 /nfs/dbraw/zinc/87/16/92/1075871692.db2.gz DXTNLLFMZYXSAR-ZETCQYMHSA-N -1 1 417.184 1.832 20 5 HDBDMM CS(=O)(=O)c1nnc(NC(=O)c2cc(OCc3ccccc3)ccc2[N+](=O)[O-])[n-]1 ZINC000429419700 1075491430 /nfs/dbraw/zinc/49/14/30/1075491430.db2.gz AGZVELGJHODHOI-UHFFFAOYSA-N -1 1 417.403 1.948 20 5 HDBDMM CS(=O)(=O)c1nc(NC(=O)c2cc(OCc3ccccc3)ccc2[N+](=O)[O-])n[n-]1 ZINC000429419700 1075491434 /nfs/dbraw/zinc/49/14/34/1075491434.db2.gz AGZVELGJHODHOI-UHFFFAOYSA-N -1 1 417.403 1.948 20 5 HDBDMM Cc1onc(N)c1S(=O)(=O)[N-][C@H](CC(=O)OC(C)C)c1ccccc1[N+](=O)[O-] ZINC000583840343 1075731692 /nfs/dbraw/zinc/73/16/92/1075731692.db2.gz TWWXXNDBYMWYCY-GFCCVEGCSA-N -1 1 412.424 1.835 20 5 HDBDMM CCn1cc(S(=O)(=O)[N-][C@H]2CCN(c3ccc(F)cc3F)C2)c([N+](=O)[O-])n1 ZINC000611105356 1075837956 /nfs/dbraw/zinc/83/79/56/1075837956.db2.gz BEOWDHNPBMZOFX-NSHDSACASA-N -1 1 401.395 1.647 20 5 HDBDMM O=[N+]([O-])c1cc(Br)ccc1S(=O)(=O)[N-][C@H]1CCO[C@@]2(CCOC2)C1 ZINC000611292474 1075894906 /nfs/dbraw/zinc/89/49/06/1075894906.db2.gz DEIXGJLYJWANRN-FZMZJTMJSA-N -1 1 421.269 1.974 20 5 HDBDMM CC1CCN(c2ccc([N+](=O)[O-])cc2C(=O)Nc2nc(S(C)(=O)=O)n[n-]2)CC1 ZINC000733360509 1076052660 /nfs/dbraw/zinc/05/26/60/1076052660.db2.gz KJMGVXJVTHCNOW-UHFFFAOYSA-N -1 1 408.440 1.605 20 5 HDBDMM CC1CCN(c2ccc([N+](=O)[O-])cc2C(=O)Nc2nnc(S(C)(=O)=O)[n-]2)CC1 ZINC000733360509 1076052668 /nfs/dbraw/zinc/05/26/68/1076052668.db2.gz KJMGVXJVTHCNOW-UHFFFAOYSA-N -1 1 408.440 1.605 20 5 HDBDMM CNS(=O)(=O)c1cccc([C@@H](C)[N-]S(=O)(=O)c2cccc(F)c2[N+](=O)[O-])c1 ZINC000727462367 1076135744 /nfs/dbraw/zinc/13/57/44/1076135744.db2.gz TWQZPHPWERFSJI-SNVBAGLBSA-N -1 1 417.440 1.682 20 5 HDBDMM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]CC[C@H](O)C(F)(F)F)c(Br)c1 ZINC000543631165 1075180401 /nfs/dbraw/zinc/18/04/01/1075180401.db2.gz GHQVHTXGAYBVKB-VIFPVBQESA-N -1 1 407.164 1.949 20 5 HDBDMM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]CC[C@@H](O)C(F)(F)F)c(Br)c1 ZINC000543631163 1075180484 /nfs/dbraw/zinc/18/04/84/1075180484.db2.gz GHQVHTXGAYBVKB-SECBINFHSA-N -1 1 407.164 1.949 20 5 HDBDMM CCn1cc(S(=O)(=O)N2CCC(C(=O)c3ccc([O-])cc3)CC2)c([N+](=O)[O-])n1 ZINC000611105961 1075837456 /nfs/dbraw/zinc/83/74/56/1075837456.db2.gz JTTFDJIKRZAABT-UHFFFAOYSA-N -1 1 408.436 1.800 20 5 HDBDMM CCn1cc(S(=O)(=O)[N-][C@H](CN2CCCC2=O)c2ccccc2)c([N+](=O)[O-])n1 ZINC000611106118 1075837486 /nfs/dbraw/zinc/83/74/86/1075837486.db2.gz DPVBXPDEDVEELZ-CQSZACIVSA-N -1 1 407.452 1.453 20 5 HDBDMM CCn1cc(S(=O)(=O)[N-]Cc2ccc(C)cc2N2CCOCC2)c([N+](=O)[O-])n1 ZINC000611106816 1075838998 /nfs/dbraw/zinc/83/89/98/1075838998.db2.gz NIKUXFGDDHBTBF-UHFFFAOYSA-N -1 1 409.468 1.435 20 5 HDBDMM C[C@@H](CS(C)(=O)=O)[N-]S(=O)(=O)c1ccc(Br)cc1[N+](=O)[O-] ZINC000611133871 1075849139 /nfs/dbraw/zinc/84/91/39/1075849139.db2.gz LTLXBIVTUOSSAY-ZETCQYMHSA-N -1 1 401.260 1.069 20 5 HDBDMM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]CC2CCN(S(=O)(=O)C(F)F)CC2)s1 ZINC000732986199 1075939703 /nfs/dbraw/zinc/93/97/03/1075939703.db2.gz RYHMAKNBQNUDAK-UHFFFAOYSA-N -1 1 419.453 1.199 20 5 HDBDMM Cn1cc(CN2C[C@@H](F)C[C@H]2C[N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2F)cn1 ZINC000509270694 1075777218 /nfs/dbraw/zinc/77/72/18/1075777218.db2.gz QSTAUFOKRYKPOH-JSGCOSHPSA-N -1 1 415.422 1.358 20 5 HDBDMM O=[N+]([O-])c1ncccc1S(=O)(=O)[N-][C@@H](CO)c1cccc(Br)c1 ZINC000611027110 1075813226 /nfs/dbraw/zinc/81/32/26/1075813226.db2.gz ROZIDOMQRIUXQZ-NSHDSACASA-N -1 1 402.226 1.764 20 5 HDBDMM CCn1cc(S(=O)(=O)[N-]C[C@H](Cc2ccccc2Cl)C(N)=O)c([N+](=O)[O-])n1 ZINC000611105772 1075837593 /nfs/dbraw/zinc/83/75/93/1075837593.db2.gz MTKZFVDAWTWXLD-NSHDSACASA-N -1 1 415.859 1.087 20 5 HDBDMM CCn1cc(S(=O)(=O)[N-][C@@H](C)C2CCN(CC(F)(F)F)CC2)c([N+](=O)[O-])n1 ZINC000509245846 1075138235 /nfs/dbraw/zinc/13/82/35/1075138235.db2.gz FKGYYLZXSWCEJA-JTQLQIEISA-N -1 1 413.422 1.752 20 5 HDBDMM C[C@@H](Nc1ccc(C(=O)N2CCO[C@@H](c3nn[n-]n3)C2)cc1[N+](=O)[O-])c1ccccn1 ZINC000731880698 1075550804 /nfs/dbraw/zinc/55/08/04/1075550804.db2.gz VYZQQGGYBRBHIT-SJKOYZFVSA-N -1 1 424.421 1.890 20 5 HDBDMM CCn1cc(S(=O)(=O)[N-]C[C@H]2CCN(c3ccc(F)c(F)c3)C2)c([N+](=O)[O-])n1 ZINC000611106930 1075838603 /nfs/dbraw/zinc/83/86/03/1075838603.db2.gz CEQCWIUPMXOTLA-LLVKDONJSA-N -1 1 415.422 1.894 20 5 HDBDMM CCn1cc(S(=O)(=O)[N-][C@@H](C)c2nc(Cc3ccccc3)no2)c([N+](=O)[O-])n1 ZINC000611106331 1075838290 /nfs/dbraw/zinc/83/82/90/1075838290.db2.gz GOGVAXOGRJRISF-NSHDSACASA-N -1 1 406.424 1.825 20 5 HDBDMM CCn1cc(S(=O)(=O)[N-]C[C@H](CO)Cc2c(F)cccc2Cl)c([N+](=O)[O-])n1 ZINC000611106659 1075839134 /nfs/dbraw/zinc/83/91/34/1075839134.db2.gz SYXAHMYEPNDEJZ-SNVBAGLBSA-N -1 1 420.850 1.733 20 5 HDBDMM O=[N+]([O-])c1cc(Br)ccc1S(=O)(=O)[N-]C[C@]1(CCO)CCOC1 ZINC000611157791 1075860622 /nfs/dbraw/zinc/86/06/22/1075860622.db2.gz MSJXLAFMYUEXCD-ZDUSSCGKSA-N -1 1 409.258 1.425 20 5 HDBDMM CN(C)c1nccc(C[N-]S(=O)(=O)c2ccc(Br)cc2[N+](=O)[O-])n1 ZINC000611416445 1075927969 /nfs/dbraw/zinc/92/79/69/1075927969.db2.gz SCAAHFMTKDKOLG-UHFFFAOYSA-N -1 1 416.257 1.692 20 5 HDBDMM CS(=O)(=O)c1ccc(OCC[N-]S(=O)(=O)c2cccc(F)c2[N+](=O)[O-])cc1 ZINC000730016702 1076416417 /nfs/dbraw/zinc/41/64/17/1076416417.db2.gz GJORFBGGCYJIGK-UHFFFAOYSA-N -1 1 418.424 1.495 20 5 HDBDMM CCn1cc(S(=O)(=O)[N-][C@H](Cc2nccn2C)c2ccccc2)c([N+](=O)[O-])n1 ZINC000611106442 1075838333 /nfs/dbraw/zinc/83/83/33/1075838333.db2.gz FECIIMHMBXEWJG-CQSZACIVSA-N -1 1 404.452 1.807 20 5 HDBDMM CC[C@@H]1Oc2cc([C@H](C)[N-]S(=O)(=O)c3cn(CC)nc3[N+](=O)[O-])ccc2NC1=O ZINC000611106456 1075838345 /nfs/dbraw/zinc/83/83/45/1075838345.db2.gz GOZVJCQMHZGKKN-GWCFXTLKSA-N -1 1 423.451 1.960 20 5 HDBDMM C[C@@H](NC(=O)c1ccc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1O)C(C)(C)O ZINC000611282061 1075891461 /nfs/dbraw/zinc/89/14/61/1075891461.db2.gz HWXVAPHBFZQTTA-LLVKDONJSA-N -1 1 423.447 1.990 20 5 HDBDMM Cn1nnnc1CCNc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1[N+](=O)[O-] ZINC000611306501 1075896557 /nfs/dbraw/zinc/89/65/57/1075896557.db2.gz IBVSWVKBIRDLQR-UHFFFAOYSA-N -1 1 403.424 1.574 20 5 HDBDMM Cc1nn(Cc2ccc(C(=O)N3CCO[C@@H](c4nn[n-]n4)C3)cc2)c(C)c1[N+](=O)[O-] ZINC000732089791 1075622643 /nfs/dbraw/zinc/62/26/43/1075622643.db2.gz MVKMVBYXECCXCO-OAHLLOKOSA-N -1 1 412.410 1.183 20 5 HDBDMM CCn1cc(S(=O)(=O)[N-]CCCC(=O)N2Cc3ccccc3C2)c([N+](=O)[O-])n1 ZINC000611105738 1075837717 /nfs/dbraw/zinc/83/77/17/1075837717.db2.gz HQTNROSSLHTICO-UHFFFAOYSA-N -1 1 407.452 1.412 20 5 HDBDMM CCn1cc(S(=O)(=O)[N-]CC(=O)Nc2cccc3ccccc32)c([N+](=O)[O-])n1 ZINC000611105574 1075838038 /nfs/dbraw/zinc/83/80/38/1075838038.db2.gz KYLCCECQPXQDHU-UHFFFAOYSA-N -1 1 403.420 1.881 20 5 HDBDMM CCn1cc(S(=O)(=O)[N-][C@H]2CCN(c3c(F)cccc3F)C2)c([N+](=O)[O-])n1 ZINC000611106873 1075838695 /nfs/dbraw/zinc/83/86/95/1075838695.db2.gz UTEBTUKBHNVGTH-JTQLQIEISA-N -1 1 401.395 1.647 20 5 HDBDMM O=C1CCC(=O)N1CCC[N-]S(=O)(=O)c1cc(Br)ccc1[N+](=O)[O-] ZINC000730016151 1076416360 /nfs/dbraw/zinc/41/63/60/1076416360.db2.gz WCYZGTXSXQWQFT-UHFFFAOYSA-N -1 1 420.241 1.175 20 5 HDBDMM O=C([O-])[C@@H](NC(=O)c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1)C1CC1 ZINC000532004984 939260994 /nfs/dbraw/zinc/26/09/94/939260994.db2.gz ZYSWTTQZNLPNFC-INIZCTEOSA-N -1 1 419.415 1.989 20 5 HDBDMM Cn1c(C[N-]S(=O)(=O)c2cc(Br)ccc2[N+](=O)[O-])nnc1C1CC1 ZINC000766077350 1074580259 /nfs/dbraw/zinc/58/02/59/1074580259.db2.gz OPFPWCVWOIJKCX-UHFFFAOYSA-N -1 1 416.257 1.842 20 5 HDBDMM CC1CCN(c2ccc([N+](=O)[O-])cc2C(=O)N2CCO[C@H](c3nn[n-]n3)C2)CC1 ZINC000731855074 1075537571 /nfs/dbraw/zinc/53/75/71/1075537571.db2.gz PWNTXOIWXNGWJC-INIZCTEOSA-N -1 1 401.427 1.558 20 5 HDBDMM C[C@@H]1C[C@@H](C)CN(c2ccc(C(=O)N3CCO[C@H](c4nn[n-]n4)C3)cc2[N+](=O)[O-])C1 ZINC000732089966 1075623915 /nfs/dbraw/zinc/62/39/15/1075623915.db2.gz DQGJWBOUVXLKAP-XNJGSVPQSA-N -1 1 415.454 1.804 20 5 HDBDMM O=[N+]([O-])c1ncccc1S(=O)(=O)[N-][C@H](CO)c1cccc(Br)c1 ZINC000611027109 1075813217 /nfs/dbraw/zinc/81/32/17/1075813217.db2.gz ROZIDOMQRIUXQZ-LLVKDONJSA-N -1 1 402.226 1.764 20 5 HDBDMM O=[N+]([O-])c1ccc(Br)cc1S(=O)(=O)[N-]CC1(N2CCOCC2)CC1 ZINC000766185583 1075890835 /nfs/dbraw/zinc/89/08/35/1075890835.db2.gz ZBUISUMRLQDZEN-UHFFFAOYSA-N -1 1 420.285 1.500 20 5 HDBDMM O=C(NCC[N-]S(=O)(=O)c1cccc(F)c1[N+](=O)[O-])c1c(F)cccc1F ZINC000732988688 1075940008 /nfs/dbraw/zinc/94/00/08/1075940008.db2.gz XMZSCYVNPGQYPS-UHFFFAOYSA-N -1 1 403.338 1.720 20 5 HDBDMM CCn1cc(S(=O)(=O)[N-][C@H](C)C2CCN(CC(F)(F)F)CC2)c([N+](=O)[O-])n1 ZINC000509245847 1075138259 /nfs/dbraw/zinc/13/82/59/1075138259.db2.gz FKGYYLZXSWCEJA-SNVBAGLBSA-N -1 1 413.422 1.752 20 5 HDBDMM CC1(C)COCCN1CC[N-]S(=O)(=O)c1cc(Br)ccc1[N+](=O)[O-] ZINC000731483141 1075365739 /nfs/dbraw/zinc/36/57/39/1075365739.db2.gz XEZIINZHTWKMTH-UHFFFAOYSA-N -1 1 422.301 1.746 20 5 HDBDMM COc1ccc([N+](=O)[O-])c(C(=O)[N-]c2ncn(CC(=O)NCc3ccccc3)n2)c1 ZINC000509381514 1075368376 /nfs/dbraw/zinc/36/83/76/1075368376.db2.gz VMGVCDZWRRTSMN-UHFFFAOYSA-N -1 1 410.390 1.764 20 5 HDBDMM CC1=NC(=S)N[C@H](c2ccc(OCC(=O)[O-])c([N+](=O)[O-])c2)C1C(=O)OC(C)C ZINC000731594700 1075404275 /nfs/dbraw/zinc/40/42/75/1075404275.db2.gz JSLKNIYQDWFQGJ-OAHLLOKOSA-N -1 1 409.420 1.803 20 5 HDBDMM CCn1cc(S(=O)(=O)[N-][C@H](c2nccn2C)c2cccc(F)c2)c([N+](=O)[O-])n1 ZINC000611104870 1075836612 /nfs/dbraw/zinc/83/66/12/1075836612.db2.gz VCVYESIOVBWEMK-AWEZNQCLSA-N -1 1 408.415 1.752 20 5 HDBDMM CCn1cc(S(=O)(=O)[N-]Cc2ccc(OCC(F)(F)F)nc2)c([N+](=O)[O-])n1 ZINC000611106122 1075837309 /nfs/dbraw/zinc/83/73/09/1075837309.db2.gz FCPLZEQCCRSGND-UHFFFAOYSA-N -1 1 409.346 1.626 20 5 HDBDMM O=C(COC(=O)[C@H]1CCCN1C(=O)c1ccc([N+](=O)[O-])o1)[N-]C(=O)c1ccccc1 ZINC000733560173 1076099240 /nfs/dbraw/zinc/09/92/40/1076099240.db2.gz WSRQYJWZQYFZFH-CYBMUJFWSA-N -1 1 415.358 1.292 20 5 HDBDMM