smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)[N-]C(=O)c1cn(CCOC(=O)c2cccc(Cl)c2)c(=O)[nH]c1=O ZINC000001400769 568926857 /nfs/dbraw/zinc/92/68/57/568926857.db2.gz NLOQFRZQMOKPGR-UHFFFAOYSA-N -1 3 409.782 0.933 50 0 HCAAHM CCOC([O-])=NC(=O)c1cn(CCOC(=O)c2cccc(Cl)c2)c(=O)[nH]c1=O ZINC000001400769 568926856 /nfs/dbraw/zinc/92/68/56/568926856.db2.gz NLOQFRZQMOKPGR-UHFFFAOYSA-N -1 3 409.782 0.933 50 0 HCAAHM CC1(C)O[C@H]2O[C@H](C(=O)NCC(=O)Nc3ccccc3[O-])[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1 ZINC000002134019 569287412 /nfs/dbraw/zinc/28/74/12/569287412.db2.gz HDWQIXPIRUKBBB-QYXWGXCQSA-N -1 3 422.434 0.843 50 0 biogenic HCAAHM CC1(C)O[C@H]2O[C@@H](C(=O)NCC(=O)Nc3ccccc3[O-])[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1 ZINC000002134021 569287399 /nfs/dbraw/zinc/28/73/99/569287399.db2.gz HDWQIXPIRUKBBB-ORDFZIBCSA-N -1 3 422.434 0.843 50 0 biogenic HCAAHM O=C(CN1C(=O)c2ccccc2C1=O)[N-]C1=NN2C(=NC(=O)C[C@@H]2c2ccccc2)N1 ZINC000002413451 569397071 /nfs/dbraw/zinc/39/70/71/569397071.db2.gz RABLMDIWANNUBU-OAHLLOKOSA-N -1 3 416.397 0.603 50 0 HCAAHM O=C(CN1C(=O)c2ccccc2C1=O)[N-]C1=NN2C(=NC(=O)C[C@H]2c2ccccc2)N1 ZINC000002413452 569397080 /nfs/dbraw/zinc/39/70/80/569397080.db2.gz RABLMDIWANNUBU-HNNXBMFYSA-N -1 3 416.397 0.603 50 0 HCAAHM Cc1[nH]c(=O)[n-]c(=O)c1S(=O)(=O)N1CCC[C@@H](C(=O)NC2CCCCCC2)C1 ZINC000002469200 568772839 /nfs/dbraw/zinc/77/28/39/568772839.db2.gz XLKDKNXNUDZKNG-CYBMUJFWSA-N -1 3 412.512 0.611 50 0 HCAAHM Cc1[nH]c(=O)[n-]c(=O)c1S(=O)(=O)N1CCC[C@H](C(=O)NC2CCCCCC2)C1 ZINC000002469201 568772851 /nfs/dbraw/zinc/77/28/51/568772851.db2.gz XLKDKNXNUDZKNG-ZDUSSCGKSA-N -1 3 412.512 0.611 50 0 HCAAHM Cc1[nH]c(=O)[n-]c(=O)c1S(=O)(=O)N1CCC[C@@H](C(=O)NCc2ccc(F)cc2)C1 ZINC000002469220 568772908 /nfs/dbraw/zinc/77/29/08/568772908.db2.gz XZKSUTULHDSNCI-CYBMUJFWSA-N -1 3 424.454 0.228 50 0 HCAAHM Cc1[nH]c(=O)[n-]c(=O)c1S(=O)(=O)N1CCC[C@H](C(=O)NCc2ccc(F)cc2)C1 ZINC000002469221 568772880 /nfs/dbraw/zinc/77/28/80/568772880.db2.gz XZKSUTULHDSNCI-ZDUSSCGKSA-N -1 3 424.454 0.228 50 0 HCAAHM Cc1[nH]c(=O)[n-]c(=O)c1S(=O)(=O)N1CCC(C(=O)NCc2cccs2)CC1 ZINC000002498786 568776540 /nfs/dbraw/zinc/77/65/40/568776540.db2.gz PTJWZIBBIWNSMB-UHFFFAOYSA-N -1 3 412.493 0.150 50 0 HCAAHM Cc1csc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3c(C)[nH]c(=O)[n-]c3=O)C2)n1 ZINC000002498903 568776634 /nfs/dbraw/zinc/77/66/34/568776634.db2.gz LMBDBWYJJRKSFT-JTQLQIEISA-N -1 3 413.481 0.176 50 0 HCAAHM Cc1csc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3c(C)[nH]c(=O)[n-]c3=O)C2)n1 ZINC000002498905 568776640 /nfs/dbraw/zinc/77/66/40/568776640.db2.gz LMBDBWYJJRKSFT-SNVBAGLBSA-N -1 3 413.481 0.176 50 0 HCAAHM Cc1[nH]c(=O)[n-]c(=O)c1S(=O)(=O)N1CCC[C@@H](C(=O)NCCC2=CCCCC2)C1 ZINC000002498918 568776473 /nfs/dbraw/zinc/77/64/73/568776473.db2.gz XQEBXPPXOARHKV-OAHLLOKOSA-N -1 3 424.523 0.779 50 0 HCAAHM Cc1[nH]c(=O)[n-]c(=O)c1S(=O)(=O)N1CCC[C@H](C(=O)NCCC2=CCCCC2)C1 ZINC000002498921 568776612 /nfs/dbraw/zinc/77/66/12/568776612.db2.gz XQEBXPPXOARHKV-HNNXBMFYSA-N -1 3 424.523 0.779 50 0 HCAAHM COc1ccc(NC(=O)COC(=O)Cn2[n-]c(=O)c3ccccc3c2=O)cc1OC ZINC000002652358 560587173 /nfs/dbraw/zinc/58/71/73/560587173.db2.gz AVQSMTXQJFSZIK-UHFFFAOYSA-N -1 3 413.386 0.889 50 0 HCAAHM O=C(COC(=O)Cn1[n-]c(=O)c2ccccc2c1=O)NCc1ccc2c(c1)OCO2 ZINC000002661965 568799319 /nfs/dbraw/zinc/79/93/19/568799319.db2.gz BATJINHCOQXRQZ-UHFFFAOYSA-N -1 3 411.370 0.278 50 0 HCAAHM O=C(C=C1[N-]S(=O)(=O)c2ccccc2N1)Nn1c(=O)c2cccnc2[nH]c1=S ZINC000002959814 568830221 /nfs/dbraw/zinc/83/02/21/568830221.db2.gz ZNBXASLJRQYVIS-UHFFFAOYSA-N -1 3 416.444 0.936 50 0 HCAAHM CCOC(=O)Cn1c(=O)c(C(=O)[N-]C(=O)OCC)cn(Cc2cccs2)c1=O ZINC000003127493 557448942 /nfs/dbraw/zinc/44/89/42/557448942.db2.gz UOCCRLYNWPANKM-UHFFFAOYSA-N -1 3 409.420 0.569 50 0 HCAAHM O=C(COC(=O)c1c[nH]c(=O)[n-]c1=O)Nc1ccc(I)cc1 ZINC000003265460 568869681 /nfs/dbraw/zinc/86/96/81/568869681.db2.gz ODBVLWVYCBLDOY-UHFFFAOYSA-N -1 3 415.143 0.463 50 0 HCAAHM COc1cc(NC(=O)COC(=O)Cn2[n-]c(=O)c3ccccc3c2=O)cc(OC)c1 ZINC000003298733 560592707 /nfs/dbraw/zinc/59/27/07/560592707.db2.gz SNOWHYNDTJBPFK-UHFFFAOYSA-N -1 3 413.386 0.889 50 0 HCAAHM O=C(Nc1cccc2c1C(=O)[N-]C2=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000003306495 568877617 /nfs/dbraw/zinc/87/76/17/568877617.db2.gz CSVNHBQFNYRXNF-UHFFFAOYSA-N -1 3 415.427 0.843 50 0 HCAAHM NS(=O)(=O)c1ccc(CNC(=O)CC[N-]S(=O)(=O)c2ccccc2F)cc1 ZINC000003316416 568879455 /nfs/dbraw/zinc/87/94/55/568879455.db2.gz HPSCCYIDDZKQKZ-UHFFFAOYSA-N -1 3 415.468 0.458 50 0 HCAAHM NC(=O)c1ccsc1NC(=O)COC(=O)C[N-]S(=O)(=O)/C=C/c1ccccc1 ZINC000003503725 560595854 /nfs/dbraw/zinc/59/58/54/560595854.db2.gz PTYQNJZKCNKUFD-VQHVLOKHSA-N -1 3 423.472 0.919 50 0 HCAAHM CCc1ccc2c(c1)[C@@]1(SC([N-]C(C)=O)=NN1C(C)=O)C(=O)N2CC(=O)OC ZINC000003644991 568866013 /nfs/dbraw/zinc/86/60/13/568866013.db2.gz YGOULGLRNPUMHA-GOSISDBHSA-N -1 3 404.448 0.924 50 0 HCAAHM CCc1ccc2c(c1)[C@]1(SC([N-]C(C)=O)=NN1C(C)=O)C(=O)N2CC(=O)OC ZINC000003644993 568865992 /nfs/dbraw/zinc/86/59/92/568865992.db2.gz YGOULGLRNPUMHA-SFHVURJKSA-N -1 3 404.448 0.924 50 0 HCAAHM COC(=O)CN1C(=O)[C@]2(SC([N-]C(C)=O)=NN2C(C)=O)c2cc(C)cc(C)c21 ZINC000003644995 568865998 /nfs/dbraw/zinc/86/59/98/568865998.db2.gz HUSUWASLYZMISS-GOSISDBHSA-N -1 3 404.448 0.978 50 0 HCAAHM COC(=O)CN1C(=O)[C@@]2(SC([N-]C(C)=O)=NN2C(C)=O)c2cc(C)cc(C)c21 ZINC000003644997 568865915 /nfs/dbraw/zinc/86/59/15/568865915.db2.gz HUSUWASLYZMISS-SFHVURJKSA-N -1 3 404.448 0.978 50 0 HCAAHM COc1ccc(/C=C/c2cc([O-])cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1O ZINC000003983954 565086541 /nfs/dbraw/zinc/08/65/41/565086541.db2.gz GKAJCVFOJGXVIA-DXKBKAGUSA-N -1 3 420.414 0.456 50 0 biogenic,in-vitro HCAAHM CCOc1ccc(-n2c(Cc3cc(=O)[n-]c(=O)[nH]3)nnc2SCC(N)=O)cc1 ZINC000004030359 568934484 /nfs/dbraw/zinc/93/44/84/568934484.db2.gz QFZPNKFIBLZANF-UHFFFAOYSA-N -1 3 402.436 0.211 50 0 HCAAHM Cc1[nH]c(=O)[n-]c(=O)c1S(=O)(=O)N1CCC[C@H](C(=O)NCCc2ccccc2)C1 ZINC000004034390 568935261 /nfs/dbraw/zinc/93/52/61/568935261.db2.gz SWQWZMWRZZXODZ-HNNXBMFYSA-N -1 3 420.491 0.131 50 0 HCAAHM Cc1[nH]c(=O)[n-]c(=O)c1S(=O)(=O)N1CCC[C@@H](C(=O)NCCc2ccccc2)C1 ZINC000004034391 568935122 /nfs/dbraw/zinc/93/51/22/568935122.db2.gz SWQWZMWRZZXODZ-OAHLLOKOSA-N -1 3 420.491 0.131 50 0 HCAAHM CCOC(=O)CSc1nnc(Cc2cc(=O)[n-]c(=O)[nH]2)n1-c1cccc(OC)c1 ZINC000004056369 568936517 /nfs/dbraw/zinc/93/65/17/568936517.db2.gz MHBILWZNCGSOOE-UHFFFAOYSA-N -1 3 417.447 0.899 50 0 HCAAHM COC(=O)CSc1nnc(Cc2cc(=O)[n-]c(=O)[nH]2)n1-c1cccc(OC)c1 ZINC000004057145 568936608 /nfs/dbraw/zinc/93/66/08/568936608.db2.gz XZZFCQYJNJMLKD-UHFFFAOYSA-N -1 3 403.420 0.508 50 0 HCAAHM O=C(CSc1nnc(Cc2cc(=O)[n-]c(=O)[nH]2)n1-c1ccccc1)N1CCCC1 ZINC000004057682 568936839 /nfs/dbraw/zinc/93/68/39/568936839.db2.gz AGJPVMBKOQXJQY-UHFFFAOYSA-N -1 3 412.475 0.949 50 0 HCAAHM O=c1c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2occ1-c1ccc([O-])cc1 ZINC000004098610 291186682 /nfs/dbraw/zinc/18/66/82/291186682.db2.gz KYQZWONCHDNPDP-QNDFHXLGSA-N -1 3 416.382 0.344 50 0 endogenous,world HCAAHM CC[C@](C)(C(=O)NC1CCCC1)N(C[C@@H]1CCCO1)C(=O)C[C@H]1NC(=O)[N-]C1=O ZINC000004128239 568945265 /nfs/dbraw/zinc/94/52/65/568945265.db2.gz RZXLYONQVAQRSC-BXTJHSDWSA-N -1 3 408.499 0.820 50 0 HCAAHM CC[C@](C)(C(=O)NC1CCCC1)N(C[C@H]1CCCO1)C(=O)C[C@H]1NC(=O)[N-]C1=O ZINC000004128245 568945279 /nfs/dbraw/zinc/94/52/79/568945279.db2.gz RZXLYONQVAQRSC-STXHMFSFSA-N -1 3 408.499 0.820 50 0 HCAAHM O=C(Nc1ccc2c(c1)C(=O)[N-]C2=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000004263856 568956062 /nfs/dbraw/zinc/95/60/62/568956062.db2.gz PNWCPWCNSCEDCN-UHFFFAOYSA-N -1 3 415.427 0.843 50 0 HCAAHM COc1ccc(NC(=O)COC(=O)Cn2[n-]c(=O)c3ccccc3c2=O)c(OC)c1 ZINC000004278066 560605432 /nfs/dbraw/zinc/60/54/32/560605432.db2.gz MACCMCWXFHOYEP-UHFFFAOYSA-N -1 3 413.386 0.889 50 0 HCAAHM O=C(COC(=O)Cn1[n-]c(=O)c2ccccc2c1=O)NC(=O)NC1CCCCC1 ZINC000004407086 558501553 /nfs/dbraw/zinc/50/15/53/558501553.db2.gz SMRCWLHQBGPVBB-UHFFFAOYSA-N -1 3 402.407 0.392 50 0 HCAAHM O=C(OC[C@@H]1O[C@H](n2cnc3c2nc[n-]c3=O)[C@@H]2OC(=S)O[C@@H]21)c1ccccc1 ZINC000004629172 558931683 /nfs/dbraw/zinc/93/16/83/558931683.db2.gz XSTDSIXDZMFPQR-XQCUEUFKSA-N -1 3 414.399 0.943 50 0 HCAAHM O=C(NC[C@@H]1CCCO1)c1cnc2ccc(S(=O)(=O)N3CCOCC3)cc2c1[O-] ZINC000004687655 558898448 /nfs/dbraw/zinc/89/84/48/558898448.db2.gz RQVCLAUOKFJRKN-ZDUSSCGKSA-N -1 3 421.475 0.458 50 0 HCAAHM O=C(NC[C@H]1CCCO1)c1cnc2ccc(S(=O)(=O)N3CCOCC3)cc2c1[O-] ZINC000004687659 558898467 /nfs/dbraw/zinc/89/84/67/558898467.db2.gz RQVCLAUOKFJRKN-CYBMUJFWSA-N -1 3 421.475 0.458 50 0 HCAAHM COCCCNC(=O)c1cnc2ccc(S(=O)(=O)N3CCOCC3)cc2c1[O-] ZINC000004687664 558898391 /nfs/dbraw/zinc/89/83/91/558898391.db2.gz ONJMYCOMITWGBC-UHFFFAOYSA-N -1 3 409.464 0.315 50 0 HCAAHM Cc1[nH]c(=O)[n-]c(=O)c1S(=O)(=O)Nc1ccc(N2CCOCC2)cc1Cl ZINC000004709054 132284643 /nfs/dbraw/zinc/28/46/43/132284643.db2.gz FREUSPWJMRQHBU-UHFFFAOYSA-N -1 3 400.844 0.662 50 0 HCAAHM NS(=O)(=O)c1ccc(CCNC(=O)C[N-]S(=O)(=O)c2cccs2)cc1 ZINC000004758017 559052029 /nfs/dbraw/zinc/05/20/29/559052029.db2.gz MGWCMZFUDRMOIL-UHFFFAOYSA-N -1 3 403.507 0.033 50 0 HCAAHM Cc1ccc(/C=C/S(=O)(=O)[N-]CC(=O)OCC(=O)NC(=O)NCC(C)C)cc1 ZINC000004876525 560614508 /nfs/dbraw/zinc/61/45/08/560614508.db2.gz UAPPSOYAWVSUNU-CMDGGOBGSA-N -1 3 411.480 0.910 50 0 HCAAHM CSCC[C@H](N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCSC)C(=O)[O-] ZINC000004899465 557611233 /nfs/dbraw/zinc/61/12/33/557611233.db2.gz VWWGEKCAPBMIFE-SRVKXCTJSA-N -1 3 411.615 0.627 50 0 HCAAHM Cc1[nH]c(=O)[n-]c(=O)c1S(=O)(=O)N1CCC(C(=O)N(C)Cc2ccccc2)CC1 ZINC000004908992 559201274 /nfs/dbraw/zinc/20/12/74/559201274.db2.gz PTWCTQFBHCAPTC-UHFFFAOYSA-N -1 3 420.491 0.431 50 0 HCAAHM CCc1ccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)[nH]c(=O)[n-]c3=O)CC2)cc1 ZINC000004908996 559201301 /nfs/dbraw/zinc/20/13/01/559201301.db2.gz XYOJTARBLJIDAK-UHFFFAOYSA-N -1 3 420.491 0.973 50 0 HCAAHM Cc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3c(C)[nH]c(=O)[n-]c3=O)CC2)cc1 ZINC000004909002 559201288 /nfs/dbraw/zinc/20/12/88/559201288.db2.gz GUINYIGEQITWAS-UHFFFAOYSA-N -1 3 420.491 0.397 50 0 HCAAHM Cc1[nH]c(=O)[n-]c(=O)c1S(=O)(=O)N1CCC(C(=O)NCCc2ccccc2)CC1 ZINC000004909021 559201232 /nfs/dbraw/zinc/20/12/32/559201232.db2.gz XDOTVTTWALIAFE-UHFFFAOYSA-N -1 3 420.491 0.131 50 0 HCAAHM Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)[nH]c(=O)[n-]c3=O)CC2)cc1 ZINC000004909027 559201305 /nfs/dbraw/zinc/20/13/05/559201305.db2.gz QMOBHQMCEYCCFU-UHFFFAOYSA-N -1 3 406.464 0.719 50 0 HCAAHM Cc1cccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)[nH]c(=O)[n-]c3=O)CC2)c1 ZINC000004909032 559201255 /nfs/dbraw/zinc/20/12/55/559201255.db2.gz RBWAZPVPSXODHK-UHFFFAOYSA-N -1 3 406.464 0.719 50 0 HCAAHM Cc1[nH]c(=O)[n-]c(=O)c1S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccccc2F)C1 ZINC000004909317 559201336 /nfs/dbraw/zinc/20/13/36/559201336.db2.gz YQRGGPYAUHJPSE-NSHDSACASA-N -1 3 410.427 0.550 50 0 HCAAHM Cc1[nH]c(=O)[n-]c(=O)c1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccccc2F)C1 ZINC000004909322 559201364 /nfs/dbraw/zinc/20/13/64/559201364.db2.gz YQRGGPYAUHJPSE-LLVKDONJSA-N -1 3 410.427 0.550 50 0 HCAAHM Cc1ccc(CNC(=O)[C@@H]2CCCN(S(=O)(=O)c3c(C)[nH]c(=O)[n-]c3=O)C2)cc1 ZINC000004909329 559201383 /nfs/dbraw/zinc/20/13/83/559201383.db2.gz VBDSZLCXBIENCG-OAHLLOKOSA-N -1 3 420.491 0.397 50 0 HCAAHM Cc1ccc(CNC(=O)[C@H]2CCCN(S(=O)(=O)c3c(C)[nH]c(=O)[n-]c3=O)C2)cc1 ZINC000004909335 559201350 /nfs/dbraw/zinc/20/13/50/559201350.db2.gz VBDSZLCXBIENCG-HNNXBMFYSA-N -1 3 420.491 0.397 50 0 HCAAHM O=C(CNC(=O)Cn1[n-]c(=O)c2ccccc2c1=O)Nc1ccc(F)c(F)c1F ZINC000005178466 559289020 /nfs/dbraw/zinc/28/90/20/559289020.db2.gz IJESFEIORMGHSY-UHFFFAOYSA-N -1 3 406.320 0.862 50 0 HCAAHM C[C@H](NC(=O)Cn1[n-]c(=O)c2ccccc2c1=O)c1ccc(S(N)(=O)=O)cc1 ZINC000006510447 569062141 /nfs/dbraw/zinc/06/21/41/569062141.db2.gz SGJJGPFTLMCTEP-NSHDSACASA-N -1 3 402.432 0.215 50 0 HCAAHM C[C@@H](NC(=O)Cn1[n-]c(=O)c2ccccc2c1=O)c1ccc(S(N)(=O)=O)cc1 ZINC000006510448 569062116 /nfs/dbraw/zinc/06/21/16/569062116.db2.gz SGJJGPFTLMCTEP-LLVKDONJSA-N -1 3 402.432 0.215 50 0 HCAAHM COC(=O)[C@H](C)Sc1nnc(Cc2cc(=O)[n-]c(=O)[nH]2)n1-c1ccc(OC)cc1 ZINC000006577647 569066803 /nfs/dbraw/zinc/06/68/03/569066803.db2.gz LMENYFVKCKERJR-JTQLQIEISA-N -1 3 417.447 0.897 50 0 aggregator HCAAHM COC(=O)[C@@H](C)Sc1nnc(Cc2cc(=O)[n-]c(=O)[nH]2)n1-c1ccc(OC)cc1 ZINC000006577648 569066772 /nfs/dbraw/zinc/06/67/72/569066772.db2.gz LMENYFVKCKERJR-SNVBAGLBSA-N -1 3 417.447 0.897 50 0 aggregator HCAAHM CCOc1ccc(-n2c(Cc3cc(=O)[n-]c(=O)[nH]3)nnc2SCC(=O)OC)cc1 ZINC000006578012 569066934 /nfs/dbraw/zinc/06/69/34/569066934.db2.gz GTVCYIGMRACMQI-UHFFFAOYSA-N -1 3 417.447 0.899 50 0 aggregator HCAAHM COC(=O)[C@H](C)Sc1nnc(Cc2cc(=O)[n-]c(=O)[nH]2)n1-c1cccc(OC)c1 ZINC000006578100 569066902 /nfs/dbraw/zinc/06/69/02/569066902.db2.gz RWBHIKBYKKYTOY-JTQLQIEISA-N -1 3 417.447 0.897 50 0 aggregator HCAAHM 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COc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3c(C)[nH]c(=O)[n-]c3=O)C2)cc1 ZINC000008594106 571087055 /nfs/dbraw/zinc/08/70/55/571087055.db2.gz RKUKEKHBZNIKRG-LBPRGKRZSA-N -1 3 422.463 0.420 50 0 HCAAHM COc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3c(C)[nH]c(=O)[n-]c3=O)C2)cc1 ZINC000008594107 571087143 /nfs/dbraw/zinc/08/71/43/571087143.db2.gz RKUKEKHBZNIKRG-GFCCVEGCSA-N -1 3 422.463 0.420 50 0 HCAAHM CC(=O)N1CCN(C(=O)CSc2nc3c(cnn3-c3ccccc3)c(=O)[n-]2)CC1 ZINC000008686628 571101624 /nfs/dbraw/zinc/10/16/24/571101624.db2.gz PJZQEPMJHYNWCR-UHFFFAOYSA-N -1 3 412.475 0.892 50 0 HCAAHM O=C(CC[N-]S(=O)(=O)c1ccc(F)c(F)c1)N1CCN(C(=O)C2CC2)CC1 ZINC000008744959 557804678 /nfs/dbraw/zinc/80/46/78/557804678.db2.gz ZLOTWTDAPFEHIY-UHFFFAOYSA-N -1 3 401.435 0.714 50 0 HCAAHM CCn1c(CNC(=O)Cn2cc(Br)c(=O)[n-]c2=O)nc2ccccc21 ZINC000008746585 560638244 /nfs/dbraw/zinc/63/82/44/560638244.db2.gz MCFOFFLBVPEOKL-UHFFFAOYSA-N -1 3 406.240 0.985 50 0 HCAAHM CCn1cnc2c1c(=O)n(CC(=O)[N-]C1=NCCS1)c(=O)n2Cc1ccccc1 ZINC000008778739 571118486 /nfs/dbraw/zinc/11/84/86/571118486.db2.gz NVRSQYWXRSJPRE-UHFFFAOYSA-N -1 3 412.475 0.647 50 0 HCAAHM O=C(COC(=O)CC[N-]S(=O)(=O)c1cccs1)NC(=O)NCc1ccco1 ZINC000008880759 571131474 /nfs/dbraw/zinc/13/14/74/571131474.db2.gz YQBGFBDVPNYPBT-UHFFFAOYSA-N -1 3 415.449 0.579 50 0 HCAAHM NC(=O)c1ccsc1NC(=O)COC(=O)Cn1[n-]c(=O)c2ccccc2c1=O ZINC000008884351 571141078 /nfs/dbraw/zinc/14/10/78/571141078.db2.gz BJMGLAFJGYVTOD-UHFFFAOYSA-N -1 3 402.388 0.032 50 0 HCAAHM CCOC(=O)[N-]C(=O)COC(=O)[C@@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1 ZINC000009050899 571216218 /nfs/dbraw/zinc/21/62/18/571216218.db2.gz VRMLLSIZXZXHKV-GFCCVEGCSA-N -1 3 423.447 0.663 50 0 HCAAHM CCOC([O-])=NC(=O)COC(=O)[C@@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1 ZINC000009050899 571216215 /nfs/dbraw/zinc/21/62/15/571216215.db2.gz VRMLLSIZXZXHKV-GFCCVEGCSA-N -1 3 423.447 0.663 50 0 HCAAHM CCOC(=O)[N-]C(=O)COC(=O)[C@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1 ZINC000009050904 569391300 /nfs/dbraw/zinc/39/13/00/569391300.db2.gz VRMLLSIZXZXHKV-LBPRGKRZSA-N -1 3 423.447 0.663 50 0 HCAAHM CCOC([O-])=NC(=O)COC(=O)[C@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1 ZINC000009050904 569391299 /nfs/dbraw/zinc/39/12/99/569391299.db2.gz VRMLLSIZXZXHKV-LBPRGKRZSA-N -1 3 423.447 0.663 50 0 HCAAHM CCn1c2ccc(C(=O)[N-]N3C(=O)N[C@](C)(c4ccccc4)C3=O)cc2[nH]c(=O)c1=O ZINC000009167166 571232997 /nfs/dbraw/zinc/23/29/97/571232997.db2.gz JBZYREXNLHKFNG-OAQYLSRUSA-N -1 3 421.413 0.822 50 0 HCAAHM CCn1c2ccc(C(=O)[N-]N3C(=O)N[C@@](C)(c4ccccc4)C3=O)cc2[nH]c(=O)c1=O ZINC000009167171 571232973 /nfs/dbraw/zinc/23/29/73/571232973.db2.gz JBZYREXNLHKFNG-NRFANRHFSA-N -1 3 421.413 0.822 50 0 HCAAHM S=C(NN=c1nc(N2CCOCC2)nc(N2CCOCC2)[n-]1)NC1CCCCC1 ZINC000009310235 132338369 /nfs/dbraw/zinc/33/83/69/132338369.db2.gz AMFRMFSEXFSTMA-UHFFFAOYSA-N -1 3 422.559 0.669 50 0 HCAAHM Cn1c2ncn(CCCC(=O)Nc3cccc(-c4nn[n-]n4)c3)c2c(=O)n(C)c1=O ZINC000009366890 571252234 /nfs/dbraw/zinc/25/22/34/571252234.db2.gz OOYZMEBDCXNTEX-UHFFFAOYSA-N -1 3 409.410 0.033 50 0 HCAAHM Cn1c2ncn(CCCC(=O)Nc3cccc(-c4nnn[n-]4)c3)c2c(=O)n(C)c1=O ZINC000009366890 571252232 /nfs/dbraw/zinc/25/22/32/571252232.db2.gz OOYZMEBDCXNTEX-UHFFFAOYSA-N -1 3 409.410 0.033 50 0 HCAAHM O=C([N-]c1nnc(C2=COCCO2)o1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000009427795 571257976 /nfs/dbraw/zinc/25/79/76/571257976.db2.gz YWRNPRXYQPUOMP-UHFFFAOYSA-N -1 3 422.419 0.688 50 0 HCAAHM Cc1ccnc2nc(C(=O)[N-]c3ccc(F)c(S(=O)(=O)N4CCOCC4)c3)nn21 ZINC000009492364 571262889 /nfs/dbraw/zinc/26/28/89/571262889.db2.gz UDAAAWYWYYGVLV-UHFFFAOYSA-N -1 3 420.426 0.845 50 0 HCAAHM CCOC(=O)C1=C(COC(=O)c2cccc([N-]S(C)(=O)=O)c2)NC(=O)N[C@@H]1C ZINC000009506964 571263694 /nfs/dbraw/zinc/26/36/94/571263694.db2.gz HMYZDEIHFMNUNT-SNVBAGLBSA-N -1 3 411.436 0.733 50 0 HCAAHM CCOC(=O)C1=C(COC(=O)c2cccc([N-]S(C)(=O)=O)c2)NC(=O)N[C@H]1C ZINC000009506965 571263680 /nfs/dbraw/zinc/26/36/80/571263680.db2.gz HMYZDEIHFMNUNT-JTQLQIEISA-N -1 3 411.436 0.733 50 0 HCAAHM C[C@H](Sc1nc2ccccc2c(=O)[n-]1)C(=O)NCc1cc(=O)n(C)c(=O)n1C ZINC000009548113 571267917 /nfs/dbraw/zinc/26/79/17/571267917.db2.gz IKYJFCXVDGDFDQ-JTQLQIEISA-N -1 3 401.448 0.118 50 0 HCAAHM C[C@@H](Sc1nc2ccccc2c(=O)[n-]1)C(=O)NCc1cc(=O)n(C)c(=O)n1C ZINC000009548114 571267866 /nfs/dbraw/zinc/26/78/66/571267866.db2.gz IKYJFCXVDGDFDQ-SNVBAGLBSA-N -1 3 401.448 0.118 50 0 HCAAHM CCOC(=O)CNC(=O)CSc1nc2c(cnn2-c2ccccc2OC)c(=O)[n-]1 ZINC000009621918 571274231 /nfs/dbraw/zinc/27/42/31/571274231.db2.gz CQPQFCWODCXNPK-UHFFFAOYSA-N -1 3 417.447 0.889 50 0 HCAAHM COC(=O)c1ccc(NC(=O)CSc2nc3c(cnn3CCO)c(=O)[n-]2)cc1 ZINC000009659830 571276945 /nfs/dbraw/zinc/27/69/45/571276945.db2.gz TUMHHMKVOIBAGL-UHFFFAOYSA-N -1 3 403.420 0.629 50 0 HCAAHM O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc2n[n-]nc2c1 ZINC000009865520 571288958 /nfs/dbraw/zinc/28/89/58/571288958.db2.gz FZTOCRALEHJOJU-UHFFFAOYSA-N -1 3 401.448 0.909 50 0 HCAAHM O=C(Cn1[n-]c(=O)c2ccccc2c1=O)OCC(=O)N1CCN(c2ccccc2)CC1 ZINC000009985226 132244248 /nfs/dbraw/zinc/24/42/48/132244248.db2.gz GIINOZZKWKXLJP-UHFFFAOYSA-N -1 3 422.441 0.582 50 0 HCAAHM CN(C)S(=O)(=O)c1ccc(C(=O)[N-]n2cnc3c(cnn3C(C)(C)C)c2=O)cc1 ZINC000010250941 571298037 /nfs/dbraw/zinc/29/80/37/571298037.db2.gz VJPJNEXELPLXQT-UHFFFAOYSA-N -1 3 418.479 0.982 50 0 HCAAHM O=C(Cn1cc(Br)c(=O)[n-]c1=O)NCc1cccc(NC(=O)C2CC2)c1 ZINC000010579651 557707894 /nfs/dbraw/zinc/70/78/94/557707894.db2.gz OMHHBUXDCAEBBX-UHFFFAOYSA-N -1 3 421.251 0.964 50 0 HCAAHM O=c1cc(CO)oc(C(c2ccc3c(c2)OCO3)c2oc(CO)cc(=O)c2O)c1[O-] ZINC000011995063 558306370 /nfs/dbraw/zinc/30/63/70/558306370.db2.gz IFANXXPVKKNMJB-UHFFFAOYSA-N -1 3 416.338 0.898 50 0 biogenic HCAAHM O=C([N-]c1nnc(-c2ccno2)o1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000012234406 568455020 /nfs/dbraw/zinc/45/50/20/568455020.db2.gz LHWZXBAGVQKNES-UHFFFAOYSA-N -1 3 405.392 0.998 50 0 HCAAHM O=C(Cn1[n-]c(=O)c2ccccc2c1=O)Nc1ccc(N2CCCS2(=O)=O)cc1 ZINC000012252718 568456313 /nfs/dbraw/zinc/45/63/13/568456313.db2.gz ZJMKDAKNWDJERF-UHFFFAOYSA-N -1 3 414.443 0.868 50 0 HCAAHM O=C1NCCN1CC[N-]S(=O)(=O)c1ccc(S(=O)(=O)c2ccccc2)s1 ZINC000012340431 558386025 /nfs/dbraw/zinc/38/60/25/558386025.db2.gz SSRHVXZEEHFOIX-UHFFFAOYSA-N -1 3 415.518 0.884 50 0 HCAAHM COc1ccc(-c2[nH]c3nc(N)[nH]c(=O)c3c2-c2c(N)nc(N)[n-]c2=O)cc1OC ZINC000012371357 558389554 /nfs/dbraw/zinc/38/95/54/558389554.db2.gz RFCJDLNXCGTTNA-UHFFFAOYSA-N -1 3 410.394 0.432 50 0 HCAAHM Nc1nc(N)c(-c2c(-c3ccc4c(c3)OCCO4)[nH]c3nc(N)[nH]c(=O)c32)c(=O)[n-]1 ZINC000012375217 558391602 /nfs/dbraw/zinc/39/16/02/558391602.db2.gz SVMYGJAORAPPHT-UHFFFAOYSA-N -1 3 408.378 0.186 50 0 HCAAHM CC(=O)[N-]N1C(=O)c2ccc(Oc3ccc4c(c3)C(=O)N(NC(C)=O)C4=O)cc2C1=O ZINC000012379543 558392807 /nfs/dbraw/zinc/39/28/07/558392807.db2.gz ANUDFMMJOPFCFJ-UHFFFAOYSA-N -1 3 422.353 0.773 50 0 HCAAHM COc1ccc(C(=O)NCC[N-]S(=O)(=O)c2cccc3nonc32)cc1OC ZINC000012389129 568686690 /nfs/dbraw/zinc/68/66/90/568686690.db2.gz KOPYMLSXYSGJFS-UHFFFAOYSA-N -1 3 406.420 0.948 50 0 HCAAHM COc1ccc(S(=O)(=O)NCC[N-]S(=O)(=O)c2cccc3nonc32)cc1 ZINC000012389995 568693523 /nfs/dbraw/zinc/69/35/23/568693523.db2.gz SYQGOKCDTNOTNL-UHFFFAOYSA-N -1 3 412.449 0.488 50 0 HCAAHM O=C(NCC[N-]S(=O)(=O)c1cccc2nonc21)[C@@H]1COc2ccccc2O1 ZINC000012406482 568711425 /nfs/dbraw/zinc/71/14/25/568711425.db2.gz GBPFYBYGBSRMOO-AWEZNQCLSA-N -1 3 404.404 0.457 50 0 HCAAHM O=C(NCC[N-]S(=O)(=O)c1cccc2nonc21)[C@H]1COc2ccccc2O1 ZINC000012406484 568711366 /nfs/dbraw/zinc/71/13/66/568711366.db2.gz GBPFYBYGBSRMOO-CQSZACIVSA-N -1 3 404.404 0.457 50 0 HCAAHM O=C(CCNC(=O)NCc1nc2c(cnn2-c2ccccc2)c(=O)[n-]1)N1CCCC1 ZINC000012409632 558400031 /nfs/dbraw/zinc/40/00/31/558400031.db2.gz NLKDXXVVAZVRLJ-UHFFFAOYSA-N -1 3 409.450 0.921 50 0 HCAAHM Cn1ncc2c1ncnc2N1CCN(C(=O)c2ccc([N-]S(C)(=O)=O)cc2)CC1 ZINC000012526297 132361738 /nfs/dbraw/zinc/36/17/38/132361738.db2.gz QYWBTENVUGFQDM-UHFFFAOYSA-N -1 3 415.479 0.697 50 0 HCAAHM Cc1nc(C)c(CCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)c(=O)[n-]1 ZINC000012734059 568923925 /nfs/dbraw/zinc/92/39/25/568923925.db2.gz INXUZGYXVKPUGH-UHFFFAOYSA-N -1 3 420.491 0.979 50 0 HCAAHM CC(=O)N1CCN(C(=O)COC(=O)c2sccc2S(=O)(=O)[N-]C2CC2)CC1 ZINC000012759436 568943751 /nfs/dbraw/zinc/94/37/51/568943751.db2.gz NXLMFLXBCYMWSA-UHFFFAOYSA-N -1 3 415.493 0.036 50 0 HCAAHM CC1(C)O[C@@H]2[C@H](O1)[C@@H]1OC(C)(C)O[C@@H]1O[C@@H]2C(=O)NCC(=O)Nc1ccccc1[O-] ZINC000012776503 558462667 /nfs/dbraw/zinc/46/26/67/558462667.db2.gz HDWQIXPIRUKBBB-IMPIEMTGSA-N -1 3 422.434 0.843 50 0 HCAAHM O=C(Cn1[n-]c(=O)c2ccccc2c1=O)NCc1ccc(C(=O)N2CCOCC2)cc1 ZINC000012861470 569011894 /nfs/dbraw/zinc/01/18/94/569011894.db2.gz SAJAVPVDPOFNJB-UHFFFAOYSA-N -1 3 422.441 0.479 50 0 HCAAHM CC(C)[C@H](N)C(=O)NC[C@H](CC(=O)N[C@H](C(=O)[O-])[C@@H](C)O)c1ccc(Cl)cc1 ZINC000012892719 569404670 /nfs/dbraw/zinc/40/46/70/569404670.db2.gz NBDKSVTYZKWFER-DTJGQCLQSA-N -1 3 413.902 0.863 50 0 biogenic HCAAHM CC(C)[C@H](N)C(=O)NC[C@H](CC(=O)N[C@H](C(=O)[O-])[C@H](C)O)c1ccc(Cl)cc1 ZINC000012892726 569404681 /nfs/dbraw/zinc/40/46/81/569404681.db2.gz NBDKSVTYZKWFER-SCTFDZSOSA-N -1 3 413.902 0.863 50 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/nfs/dbraw/zinc/93/43/55/558934355.db2.gz NEVGOJNMJGCTFS-SECBINFHSA-N -1 3 406.254 0.923 50 0 HCAAHM Cc1cc(Br)c([O-])c(C(=O)OCC(=O)N[C@H]2CCS(=O)(=O)C2)c1 ZINC000059351799 558934366 /nfs/dbraw/zinc/93/43/66/558934366.db2.gz NEVGOJNMJGCTFS-VIFPVBQESA-N -1 3 406.254 0.923 50 0 HCAAHM C[C@]1(CS(=O)(=O)N2CCC(Oc3ccc(Cl)cn3)CC2)NC(=O)[N-]C1=O ZINC000059688588 558938264 /nfs/dbraw/zinc/93/82/64/558938264.db2.gz SFJFBTPHDHUUPU-OAHLLOKOSA-N -1 3 402.860 0.506 50 0 investigational HCAAHM COCC[N-]S(=O)(=O)c1cc2c(cc1Cl)N(Cc1noc(C)n1)C(=O)CO2 ZINC000065022426 569154499 /nfs/dbraw/zinc/15/44/99/569154499.db2.gz QIYNXEVIHPJNHT-UHFFFAOYSA-N -1 3 416.843 0.882 50 0 HCAAHM CCOCCN1CCN(S(=O)(=O)c2sc3c(c2C(=O)[O-])CCNC3)CC1 ZINC000067805358 558993209 /nfs/dbraw/zinc/99/32/09/558993209.db2.gz SINJHHOLLIAKIO-UHFFFAOYSA-N -1 3 403.526 0.435 50 0 HCAAHM O=C(CNC(=O)[C@@H]1CC(=O)N(c2ccccc2)C1)Nc1cccc2c(=O)[n-][nH]c(=O)c12 ZINC000071831237 571302570 /nfs/dbraw/zinc/30/25/70/571302570.db2.gz VRSXLGNODQUXDW-GFCCVEGCSA-N -1 3 421.413 0.737 50 0 HCAAHM O=C(CNC(=O)[C@@H]1CC(=O)N(c2ccccc2)C1)Nc1cccc2c(=O)[nH][n-]c(=O)c12 ZINC000071831237 571302568 /nfs/dbraw/zinc/30/25/68/571302568.db2.gz VRSXLGNODQUXDW-GFCCVEGCSA-N -1 3 421.413 0.737 50 0 HCAAHM O=C(CNC(=O)[C@H]1CC(=O)N(c2ccccc2)C1)Nc1cccc2c(=O)[n-][nH]c(=O)c12 ZINC000071831238 571302620 /nfs/dbraw/zinc/30/26/20/571302620.db2.gz VRSXLGNODQUXDW-LBPRGKRZSA-N -1 3 421.413 0.737 50 0 HCAAHM O=C(CNC(=O)[C@H]1CC(=O)N(c2ccccc2)C1)Nc1cccc2c(=O)[nH][n-]c(=O)c12 ZINC000071831238 571302619 /nfs/dbraw/zinc/30/26/19/571302619.db2.gz VRSXLGNODQUXDW-LBPRGKRZSA-N -1 3 421.413 0.737 50 0 HCAAHM CN(C)S(=O)(=O)c1ccc(I)c(C(=O)[N-]c2nc[nH]n2)c1 ZINC000071963845 558947793 /nfs/dbraw/zinc/94/77/93/558947793.db2.gz OCVFZTXXYRBDOW-UHFFFAOYSA-N -1 3 421.220 0.912 50 0 HCAAHM O=C(C[C@H]1C(=O)NCCN1CC(c1ccccc1)c1ccccc1)NCc1nn[n-]n1 ZINC000072151483 558929742 /nfs/dbraw/zinc/92/97/42/558929742.db2.gz XUGTZWNTCPAMFR-IBGZPJMESA-N -1 3 419.489 0.839 50 0 HCAAHM O=C(C[C@@H]1C(=O)NCCN1CC(c1ccccc1)c1ccccc1)NCc1nn[n-]n1 ZINC000072151484 558929728 /nfs/dbraw/zinc/92/97/28/558929728.db2.gz XUGTZWNTCPAMFR-LJQANCHMSA-N -1 3 419.489 0.839 50 0 HCAAHM O=C(CSc1nc2n[n-]cc2c(=O)n1-c1ccccc1)N[C@@H]1CCCS1(=O)=O ZINC000072265548 558667295 /nfs/dbraw/zinc/66/72/95/558667295.db2.gz OVTREDVGQQKDRB-AWEZNQCLSA-N -1 3 419.488 0.852 50 0 HCAAHM O=C(CSc1nc2[n-]ncc2c(=O)n1-c1ccccc1)N[C@@H]1CCCS1(=O)=O ZINC000072265548 558667293 /nfs/dbraw/zinc/66/72/93/558667293.db2.gz OVTREDVGQQKDRB-AWEZNQCLSA-N -1 3 419.488 0.852 50 0 HCAAHM O=C(CSc1nc2n[n-]cc2c(=O)n1-c1ccccc1)N[C@H]1CCCS1(=O)=O ZINC000072265549 558667154 /nfs/dbraw/zinc/66/71/54/558667154.db2.gz OVTREDVGQQKDRB-CQSZACIVSA-N -1 3 419.488 0.852 50 0 HCAAHM O=C(CSc1nc2[n-]ncc2c(=O)n1-c1ccccc1)N[C@H]1CCCS1(=O)=O ZINC000072265549 558667150 /nfs/dbraw/zinc/66/71/50/558667150.db2.gz OVTREDVGQQKDRB-CQSZACIVSA-N -1 3 419.488 0.852 50 0 HCAAHM CCOC(=O)c1c(C)c(C(=O)OCCOC)sc1[N-]C(=O)C(=O)NC[C@@H](C)O ZINC000072309174 558772155 /nfs/dbraw/zinc/77/21/55/558772155.db2.gz PQLOKHMIRDNVFB-SECBINFHSA-N -1 3 416.452 0.472 50 0 HCAAHM CCOC(=O)c1c(C)c(C(=O)OCCOC)sc1[N-]C(=O)C(=O)NC[C@H](C)O ZINC000072309175 558772186 /nfs/dbraw/zinc/77/21/86/558772186.db2.gz PQLOKHMIRDNVFB-VIFPVBQESA-N -1 3 416.452 0.472 50 0 HCAAHM CCOC(=O)C[C@@H](c1ccc(OC)c(OCC(N)=O)c1)c1oc(CO)cc(=O)c1[O-] ZINC000072324854 558861911 /nfs/dbraw/zinc/86/19/11/558861911.db2.gz CPDORKMNOFNRRY-ZDUSSCGKSA-N -1 3 421.402 0.796 50 0 biogenic HCAAHM CCOC(=O)C[C@H](c1ccc(OC)c(OCC(N)=O)c1)c1oc(CO)cc(=O)c1[O-] ZINC000072324856 558861906 /nfs/dbraw/zinc/86/19/06/558861906.db2.gz CPDORKMNOFNRRY-CYBMUJFWSA-N -1 3 421.402 0.796 50 0 biogenic HCAAHM O=C([O-])[C@@H](CC(=O)Nc1ccc(C(F)(F)F)nc1)CN1CCN(CCO)CC1 ZINC000072403234 558958821 /nfs/dbraw/zinc/95/88/21/558958821.db2.gz HXJYTXLIORHDET-LBPRGKRZSA-N -1 3 404.389 0.740 50 0 HCAAHM O=C([O-])[C@H](CC(=O)Nc1ccc(C(F)(F)F)nc1)CN1CCN(CCO)CC1 ZINC000072403235 558958758 /nfs/dbraw/zinc/95/87/58/558958758.db2.gz HXJYTXLIORHDET-GFCCVEGCSA-N -1 3 404.389 0.740 50 0 HCAAHM CC(=O)c1cccc(NC(=O)C[C@@H]2COCCN2C(=O)c2cc(=O)[n-]c(=O)[nH]2)c1 ZINC000072434234 558979944 /nfs/dbraw/zinc/97/99/44/558979944.db2.gz BLSXZBQMMNSPMN-CQSZACIVSA-N -1 3 400.391 0.548 50 0 HCAAHM CC(=O)c1cccc(NC(=O)C[C@H]2COCCN2C(=O)c2cc(=O)[n-]c(=O)[nH]2)c1 ZINC000072434236 558979909 /nfs/dbraw/zinc/97/99/09/558979909.db2.gz BLSXZBQMMNSPMN-AWEZNQCLSA-N -1 3 400.391 0.548 50 0 HCAAHM Cc1cc(C[N-]S(=O)(=O)c2ccc3c(c2)CCN(C(=O)CNC(N)=O)C3)no1 ZINC000077506204 559007862 /nfs/dbraw/zinc/00/78/62/559007862.db2.gz YHCIGNIQHSLUGQ-UHFFFAOYSA-N -1 3 407.452 0.015 50 0 HCAAHM C[C@H]([N-]S(=O)(=O)c1ccccc1C(F)(F)F)C(=O)N1CCN(CC(N)=O)CC1 ZINC000078757495 560540759 /nfs/dbraw/zinc/54/07/59/560540759.db2.gz SBCHKUYONGGKPS-NSHDSACASA-N -1 3 422.429 0.002 50 0 HCAAHM COC(=O)CCN(C[C@@H]1CCCO1)C(=O)CNC(=O)c1c[n-]c2ccccc2c1=O ZINC000078813333 569420597 /nfs/dbraw/zinc/42/05/97/569420597.db2.gz GXYMCAMDRNHDMR-AWEZNQCLSA-N -1 3 415.446 0.829 50 0 HCAAHM COC(=O)CCN(C[C@H]1CCCO1)C(=O)CNC(=O)c1c[n-]c2ccccc2c1=O ZINC000078813339 569420591 /nfs/dbraw/zinc/42/05/91/569420591.db2.gz GXYMCAMDRNHDMR-CQSZACIVSA-N -1 3 415.446 0.829 50 0 HCAAHM COc1ccc(S(=O)(=O)N2CCN(Cc3oc(CO)cc(=O)c3[O-])CC2)cc1 ZINC000079480301 569431696 /nfs/dbraw/zinc/43/16/96/569431696.db2.gz YGLPXGSTJQIYAO-UHFFFAOYSA-N -1 3 410.448 0.353 50 0 HCAAHM O=c1cc(CO)oc(CN2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c1[O-] ZINC000079488436 569432398 /nfs/dbraw/zinc/43/23/98/569432398.db2.gz DAXPWFYUQXCOMC-UHFFFAOYSA-N -1 3 414.867 0.998 50 0 HCAAHM COC(=O)c1sccc1S(=O)(=O)[N-]CCNc1nnnn1-c1ccccc1 ZINC000083891592 568922888 /nfs/dbraw/zinc/92/28/88/568922888.db2.gz PEHHJWGBZDYJMD-UHFFFAOYSA-N -1 3 408.465 0.901 50 0 HCAAHM C[C@H](O)C[C@@H](CNS(=O)(=O)c1cnc2c(c1)c(=O)[n-]c(=O)n2C)c1ccccc1 ZINC000084637032 568953887 /nfs/dbraw/zinc/95/38/87/568953887.db2.gz OIWACSHLAHJHGG-JSGCOSHPSA-N -1 3 418.475 0.455 50 0 HCAAHM C[C@@H](O)C[C@@H](CNS(=O)(=O)c1cnc2c(c1)c(=O)[n-]c(=O)n2C)c1ccccc1 ZINC000084637034 568953991 /nfs/dbraw/zinc/95/39/91/568953991.db2.gz OIWACSHLAHJHGG-OCCSQVGLSA-N -1 3 418.475 0.455 50 0 HCAAHM C[C@H](O)C[C@H](CNS(=O)(=O)c1cnc2c(c1)c(=O)[n-]c(=O)n2C)c1ccccc1 ZINC000084637036 568953982 /nfs/dbraw/zinc/95/39/82/568953982.db2.gz OIWACSHLAHJHGG-GXTWGEPZSA-N -1 3 418.475 0.455 50 0 HCAAHM C[C@@H](O)C[C@H](CNS(=O)(=O)c1cnc2c(c1)c(=O)[n-]c(=O)n2C)c1ccccc1 ZINC000084637037 568953997 /nfs/dbraw/zinc/95/39/97/568953997.db2.gz OIWACSHLAHJHGG-TZMCWYRMSA-N -1 3 418.475 0.455 50 0 HCAAHM CCN(CC)C(=O)CN(C)S(=O)(=O)c1ccc([N-]S(=O)(=O)CC)cc1OC ZINC000089967630 569270168 /nfs/dbraw/zinc/27/01/68/569270168.db2.gz VSRNXLHCBNIBPR-UHFFFAOYSA-N -1 3 421.541 0.946 50 0 HCAAHM Cc1cc(C(=O)[N-]c2nc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)co2)no1 ZINC000090583015 569041280 /nfs/dbraw/zinc/04/12/80/569041280.db2.gz CETZVQFIGDMDEG-UHFFFAOYSA-N -1 3 419.419 0.843 50 0 HCAAHM COC(=O)c1sccc1S(=O)(=O)[N-]CCn1nc(C(F)(F)F)n(C)c1=O ZINC000090591513 569041387 /nfs/dbraw/zinc/04/13/87/569041387.db2.gz GTVCAAYWOBKVGW-UHFFFAOYSA-N -1 3 414.387 0.427 50 0 HCAAHM COC(=O)c1sccc1S(=O)(=O)[N-]CCn1nc(-c2ccccn2)n(C)c1=O ZINC000090591527 569041404 /nfs/dbraw/zinc/04/14/04/569041404.db2.gz VXISBGOJNSFIST-UHFFFAOYSA-N -1 3 423.476 0.470 50 0 HCAAHM O=C(NCc1csc(N2CCOCC2)n1)c1ccc(N2CC(=O)[N-]C2=O)cc1 ZINC000091461950 559071668 /nfs/dbraw/zinc/07/16/68/559071668.db2.gz SKUJCTWYBFWCLM-UHFFFAOYSA-N -1 3 401.448 0.966 50 0 HCAAHM CC1(C)Cc2nc(N3CCOCC3)ncc2[C@H](NC(=O)c2cc(=O)[n-]c(=O)[nH]2)C1 ZINC000091657204 559072756 /nfs/dbraw/zinc/07/27/56/559072756.db2.gz JDVKUJBLHDTQFQ-CYBMUJFWSA-N -1 3 400.439 0.133 50 0 HCAAHM CC1(C)Cc2nc(N3CCOCC3)ncc2[C@@H](NC(=O)c2cc(=O)[n-]c(=O)[nH]2)C1 ZINC000091657205 559072828 /nfs/dbraw/zinc/07/28/28/559072828.db2.gz JDVKUJBLHDTQFQ-ZDUSSCGKSA-N -1 3 400.439 0.133 50 0 HCAAHM CN1CCN([C@H]2CCN(c3cc(NC4CC4)nc(N)n3)C[C@H]2CCC(=O)[O-])CC1 ZINC000095357985 559079869 /nfs/dbraw/zinc/07/98/69/559079869.db2.gz COWBLOWQYAFXIJ-ZBFHGGJFSA-N -1 3 403.531 0.940 50 0 HCAAHM CN(C)C(=O)N1C[C@@H]2CC[C@H](C1)N(C(=O)C[N-]S(=O)(=O)c1cccs1)C2 ZINC000095378302 559080568 /nfs/dbraw/zinc/08/05/68/559080568.db2.gz RZZHRARAWDIDDF-QWHCGFSZSA-N -1 3 400.526 0.631 50 0 HCAAHM CN1CCN([C@H]2CCN(C(=O)C3(Cn4cccn4)CC3)C[C@H]2CCC(=O)[O-])CC1 ZINC000095378438 559080614 /nfs/dbraw/zinc/08/06/14/559080614.db2.gz LSKGFPDSPZWPLR-MSOLQXFVSA-N -1 3 403.527 0.993 50 0 HCAAHM O=C(Cc1c[nH]c(=O)[n-]c1=O)N1CCC2(CCC(=O)N(C[C@@H]3CCCO3)C2)CC1 ZINC000095392875 559080855 /nfs/dbraw/zinc/08/08/55/559080855.db2.gz IWZBGTGYSUXYOF-HNNXBMFYSA-N -1 3 404.467 0.016 50 0 HCAAHM O=C(Cc1c[nH]c(=O)[n-]c1=O)N1CCC2(CCC(=O)N(C[C@H]3CCCO3)C2)CC1 ZINC000095392876 559080869 /nfs/dbraw/zinc/08/08/69/559080869.db2.gz IWZBGTGYSUXYOF-OAHLLOKOSA-N -1 3 404.467 0.016 50 0 HCAAHM O=C(CN1CCN2C(=O)[N-]C(=O)[C@@H]2C1)Nc1ccccc1C(=O)NCc1ccco1 ZINC000095407448 568606353 /nfs/dbraw/zinc/60/63/53/568606353.db2.gz FEWGSBSZTDMGNJ-INIZCTEOSA-N -1 3 411.418 0.384 50 0 HCAAHM 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