smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [O-]c1ccc(-c2nccn2-c2cccc3cnccc32)cc1Cl ZINC000072147797 191053131 /nfs/dbraw/zinc/05/31/31/191053131.db2.gz OFNRYPMGJAUUFG-UHFFFAOYSA-N -1 1 321.767 4.447 50 0 DIAAMM CCOc1ccc(NC(=O)c2cc3ccccc3cc2[O-])cc1 ZINC000000227103 180732161 /nfs/dbraw/zinc/73/21/61/180732161.db2.gz FYJKEJZGNQVNLC-UHFFFAOYSA-N -1 1 307.349 4.196 50 0 DIAAMM Cc1ccc([N-]S(=O)(=O)c2ccc(C(C)C)cc2)cc1F ZINC000005126884 181207130 /nfs/dbraw/zinc/20/71/30/181207130.db2.gz KQAZDTHRJQNNAA-UHFFFAOYSA-N -1 1 307.390 4.058 50 0 DIAAMM Cc1ccc([N-]S(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1 ZINC000005598800 181262217 /nfs/dbraw/zinc/26/22/17/181262217.db2.gz GXWWIBQZZLLHCV-UHFFFAOYSA-N -1 1 316.209 4.103 50 0 DIAAMM CCn1c(=S)[n-]nc1[C@@H](C)Oc1cc(C)c(Cl)c(C)c1 ZINC000017032396 182069995 /nfs/dbraw/zinc/06/99/95/182069995.db2.gz HZZZPAHRNCNECH-SNVBAGLBSA-N -1 1 311.838 4.371 50 0 DIAAMM CCn1c(=S)[n-]nc1[C@@H](C)Oc1ccc(Cl)cc1Cl ZINC000017054487 182071925 /nfs/dbraw/zinc/07/19/25/182071925.db2.gz UBDOXXWEGROOKO-SSDOTTSWSA-N -1 1 318.229 4.407 50 0 DIAAMM O=c1c2ccc(Cl)c(Cl)c2[nH]c([O-])c1-c1ccccc1 ZINC000000087429 563215164 /nfs/dbraw/zinc/21/51/64/563215164.db2.gz FBCPIPFPVLTJCV-UHFFFAOYSA-N -1 1 306.148 4.208 50 0 DIAAMM Cc1cc(C)cc([N-]S(=O)(=O)c2ccc(C(C)(C)C)cc2)c1 ZINC000000365328 563246059 /nfs/dbraw/zinc/24/60/59/563246059.db2.gz UGBSSMQQNIABOJ-UHFFFAOYSA-N -1 1 317.454 4.402 50 0 DIAAMM CSc1ccccc1[N-]S(=O)(=O)c1c(C)cc(C)cc1C ZINC000000621603 563271277 /nfs/dbraw/zinc/27/12/77/563271277.db2.gz SFSRUUAGRZNXMJ-UHFFFAOYSA-N -1 1 321.467 4.135 50 0 DIAAMM CCC(=O)Nc1ccc([O-])c(-c2nc3cc(C)c(C)cc3o2)c1 ZINC000001207809 563279501 /nfs/dbraw/zinc/27/95/01/563279501.db2.gz FKXDFVQFETVKHJ-UHFFFAOYSA-N -1 1 310.353 4.166 50 0 DIAAMM O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccccc1[O-] ZINC000008869571 563350820 /nfs/dbraw/zinc/35/08/20/563350820.db2.gz MXSJAPIEXXAEKO-UHFFFAOYSA-N -1 1 315.678 4.317 50 0 DIAAMM CC(C)Cn1c(Cc2ccc(Cl)cc2Cl)n[n-]c1=S ZINC000032579450 563442644 /nfs/dbraw/zinc/44/26/44/563442644.db2.gz YUGLOPILABVCQI-UHFFFAOYSA-N -1 1 316.257 4.494 50 0 DIAAMM Cc1ccc(-c2cc(=O)[n-]c(SCc3ccccc3)n2)cc1 ZINC000012016163 563603510 /nfs/dbraw/zinc/60/35/10/563603510.db2.gz KNUYUANEDXODEY-UHFFFAOYSA-N -1 1 308.406 4.038 50 0 DIAAMM O=S(=O)([N-]c1cccc(Cl)c1)c1cccc2ccccc21 ZINC000000572788 563631222 /nfs/dbraw/zinc/63/12/22/563631222.db2.gz BUHORDNWZKYPLC-UHFFFAOYSA-N -1 1 317.797 4.294 50 0 DIAAMM Cn1c([S-])cc2sc3c(c2c1=O)CC[C@H](C(C)(C)C)C3 ZINC000000536345 563667329 /nfs/dbraw/zinc/66/73/29/563667329.db2.gz KDADYLBAGSYWPU-VIFPVBQESA-N -1 1 307.484 4.040 50 0 DIAAMM Cc1cc(S(=O)(=O)[N-]c2ccc(C(C)(C)C)cc2)c(C)s1 ZINC000001075641 563788398 /nfs/dbraw/zinc/78/83/98/563788398.db2.gz NMOFDVAZSKDQMA-UHFFFAOYSA-N -1 1 323.483 4.463 50 0 DIAAMM Cc1ccc([N-]S(=O)(=O)c2ccc(Cl)s2)c(Cl)c1 ZINC000002631888 563939792 /nfs/dbraw/zinc/93/97/92/563939792.db2.gz NBAVCUFVZQTFDS-UHFFFAOYSA-N -1 1 322.238 4.164 50 0 DIAAMM O=C([O-])C[C@@H](c1ccccc1)c1ccc(O)c(Cl)c1Cl ZINC000000228084 1047311311 /nfs/dbraw/zinc/31/13/11/1047311311.db2.gz XZABTEQGIPYGCG-NSHDSACASA-N -1 1 311.164 4.306 50 0 DIAAMM Cc1ccc(S(=O)(=O)[N-]c2cc(Cl)ccc2C)cc1C ZINC000003581622 181037501 /nfs/dbraw/zinc/03/75/01/181037501.db2.gz DBHOPRGNRXHLEI-UHFFFAOYSA-N -1 1 309.818 4.066 50 0 DIAAMM Cc1ccc(-c2nc3c(c(=O)[n-]2)Cc2cc(Cl)ccc2O3)cc1 ZINC000004169829 181081305 /nfs/dbraw/zinc/08/13/05/181081305.db2.gz LGVYYQDGDZYXML-UHFFFAOYSA-N -1 1 324.767 4.095 50 0 DIAAMM CC(C)=CCc1c([O-])ccc2c1O[C@H](c1ccc(O)cc1)CC2=O ZINC000005430816 181243043 /nfs/dbraw/zinc/24/30/43/181243043.db2.gz KYFBXCHUXFKMGQ-IBGZPJMESA-N -1 1 324.376 4.313 50 0 biogenic,in-vitro DIAAMM CCOc1ccc(Cc2n[n-]c(=S)n2C2CCCCC2)cc1 ZINC000017054430 182071987 /nfs/dbraw/zinc/07/19/87/182071987.db2.gz JSDWGMPGVRKXSF-UHFFFAOYSA-N -1 1 317.458 4.435 50 0 DIAAMM O=C([N-]c1nncs1)c1cc2sc3ccccc3c2s1 ZINC000022705012 182331585 /nfs/dbraw/zinc/33/15/85/182331585.db2.gz NZWOLXUPHJLFBW-UHFFFAOYSA-N -1 1 317.420 4.220 50 0 DIAAMM Cc1cc(S(=O)(=O)[N-]c2ccc(C)c(Cl)c2)c(C)s1 ZINC000024069963 182374605 /nfs/dbraw/zinc/37/46/05/182374605.db2.gz IOCCWJCWNZUCPE-UHFFFAOYSA-N -1 1 315.847 4.128 50 0 DIAAMM O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1[O-] ZINC000003131760 563905786 /nfs/dbraw/zinc/90/57/86/563905786.db2.gz DHBGYXBRHYAUEU-UHFFFAOYSA-N -1 1 315.678 4.317 50 0 DIAAMM Cc1ccc([N-]S(=O)(=O)c2ccc(Cl)cc2)cc1Cl ZINC000000101258 563216826 /nfs/dbraw/zinc/21/68/26/563216826.db2.gz YXFVXBOREVXWRU-UHFFFAOYSA-N -1 1 316.209 4.103 50 0 DIAAMM CCCn1c(Cc2ccc(Cl)c(Cl)c2)n[n-]c1=S ZINC000000128090 563221250 /nfs/dbraw/zinc/22/12/50/563221250.db2.gz ZDBXYIAYJIOLDG-UHFFFAOYSA-N -1 1 302.230 4.248 50 0 DIAAMM O=S(=O)([N-]c1cccc(Cl)c1)c1ccc2ccccc2c1 ZINC000000383452 563248386 /nfs/dbraw/zinc/24/83/86/563248386.db2.gz QHNFZAVGWCPJBY-UHFFFAOYSA-N -1 1 317.797 4.294 50 0 DIAAMM Cc1ccccc1[N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1 ZINC000000385922 563248818 /nfs/dbraw/zinc/24/88/18/563248818.db2.gz OWRCFNXPMWUZJR-UHFFFAOYSA-N -1 1 316.209 4.103 50 0 DIAAMM Cc1ccc(C([N-]C(=O)C(F)(F)F)c2ccc(C)cc2)cc1 ZINC000000437821 563253916 /nfs/dbraw/zinc/25/39/16/563253916.db2.gz RMNYQMAPEYWCBG-UHFFFAOYSA-N -1 1 307.315 4.071 50 0 DIAAMM CC(C)(C)c1ccc(-c2n[n-]c(=S)n2C[C@@H]2CCCO2)cc1 ZINC000002485002 563304540 /nfs/dbraw/zinc/30/45/40/563304540.db2.gz YEQIKRNFSPQAIC-AWEZNQCLSA-N -1 1 317.458 4.084 50 0 DIAAMM Cc1ccc([N-]S(=O)(=O)c2cccc3ccccc32)cc1C ZINC000000571018 563631335 /nfs/dbraw/zinc/63/13/35/563631335.db2.gz AJIQSOPMKSWUDY-UHFFFAOYSA-N -1 1 311.406 4.257 50 0 DIAAMM Cn1c([S-])cc2sc3c(c2c1=O)CC[C@@H](C(C)(C)C)C3 ZINC000000536346 563667386 /nfs/dbraw/zinc/66/73/86/563667386.db2.gz KDADYLBAGSYWPU-SECBINFHSA-N -1 1 307.484 4.040 50 0 DIAAMM O=C(Nc1nc(C2CC2)cs1)c1cc2ccccc2cc1[O-] ZINC000025560005 563729294 /nfs/dbraw/zinc/72/92/94/563729294.db2.gz YFKMTWXHZQSUGY-UHFFFAOYSA-N -1 1 310.378 4.132 50 0 DIAAMM Cc1ccc(C(=O)Nc2cc(Cl)c(Cl)cc2[O-])s1 ZINC000240551540 563776654 /nfs/dbraw/zinc/77/66/54/563776654.db2.gz GUNJIILLGBLXAP-UHFFFAOYSA-N -1 1 302.182 4.321 50 0 DIAAMM CCc1ccc(N[C@@H](c2ccc(C)cc2C)[P@](=O)([O-])O)cc1 ZINC000012540645 563800015 /nfs/dbraw/zinc/80/00/15/563800015.db2.gz ZRNHPTWDBAZALF-QGZVFWFLSA-N -1 1 319.341 4.154 50 0 DIAAMM CCCc1cc(=O)[n-]c(SCc2nc3ccccc3s2)n1 ZINC000008665960 563949501 /nfs/dbraw/zinc/94/95/01/563949501.db2.gz XHRJWSHYELOYAT-UHFFFAOYSA-N -1 1 317.439 4.037 50 0 DIAAMM CC(C)C(=O)Nc1ccc(-c2nc3ccccc3s2)c([O-])c1 ZINC000001186397 568420456 /nfs/dbraw/zinc/42/04/56/568420456.db2.gz SONMDXFWGBSAAG-UHFFFAOYSA-N -1 1 312.394 4.263 50 0 DIAAMM COc1cc(/C=C/c2nc3ccccc3o2)cc(Cl)c1[O-] ZINC000013015146 1035929207 /nfs/dbraw/zinc/92/92/07/1035929207.db2.gz JZLOJENHXQCJTB-VOTSOKGWSA-N -1 1 301.729 4.366 50 0 DIAAMM O=C1[N-]C(=S)SC1=Cc1csc(-c2ccsc2)n1 ZINC000063275048 1042597619 /nfs/dbraw/zinc/59/76/19/1042597619.db2.gz OEZABFQGMCLDFW-BAQGIRSFSA-N -1 1 310.450 4.201 50 0 DIAAMM O=S(=O)([N-]c1ccccc1-c1ccccc1)c1ccccc1 ZINC000001233476 180850734 /nfs/dbraw/zinc/85/07/34/180850734.db2.gz QTJIFBIUXXTQPC-UHFFFAOYSA-N -1 1 309.390 4.154 50 0 DIAAMM CCc1ccc(-c2nc3c(c(=O)[n-]2)Cc2cccc(C)c2O3)cc1 ZINC000004320252 181097322 /nfs/dbraw/zinc/09/73/22/181097322.db2.gz WIRWNKPSJZVVDK-UHFFFAOYSA-N -1 1 318.376 4.417 50 0 DIAAMM CCCCCc1ccc([N-]S(=O)(=O)c2ccccc2)cc1 ZINC000005344936 181232241 /nfs/dbraw/zinc/23/22/41/181232241.db2.gz OHPOHHNBFNCLDJ-UHFFFAOYSA-N -1 1 303.427 4.220 50 0 DIAAMM Cc1nc(=S)c2sc3nc4c(cc3c2[n-]1)COC(C)(C)C4 ZINC000005687691 181272587 /nfs/dbraw/zinc/27/25/87/181272587.db2.gz BNFKQSLUWYJBDE-UHFFFAOYSA-N -1 1 317.439 4.062 50 0 DIAAMM O=S(=O)([N-]c1ccc2c(c1)CCC2)c1ccc2ccccc2c1 ZINC000006416400 181338789 /nfs/dbraw/zinc/33/87/89/181338789.db2.gz URDUBRBMKZDYSH-UHFFFAOYSA-N -1 1 323.417 4.129 50 0 DIAAMM Cn1c(=S)[n-]nc1-c1csc2c1CC[C@@H](C(C)(C)C)C2 ZINC000006563407 181355701 /nfs/dbraw/zinc/35/57/01/181355701.db2.gz ITZRENALTDLJBF-SECBINFHSA-N -1 1 307.488 4.357 50 0 DIAAMM COc1ccc(-c2n[n-]c(=S)n2[C@H]2CCCC[C@@H]2C)cc1 ZINC000006680788 181370372 /nfs/dbraw/zinc/37/03/72/181370372.db2.gz CHCRBWOCGQHFCL-FZMZJTMJSA-N -1 1 303.431 4.367 50 0 DIAAMM Cc1ccc2oc(-c3cc(NC(=O)CC(C)C)ccc3[O-])nc2c1 ZINC000015833164 182019643 /nfs/dbraw/zinc/01/96/43/182019643.db2.gz MKIDDONMPKEKCV-UHFFFAOYSA-N -1 1 324.380 4.493 50 0 DIAAMM Cc1nc(-c2cccc(NC(=O)c3ccccc3[O-])c2)cs1 ZINC000022747006 182332442 /nfs/dbraw/zinc/33/24/42/182332442.db2.gz ONBSCWFIGYTHRM-UHFFFAOYSA-N -1 1 310.378 4.076 50 0 DIAAMM Cc1cc(S(=O)(=O)[N-]c2ccc(Cl)cc2C)c(C)s1 ZINC000024070002 182374101 /nfs/dbraw/zinc/37/41/01/182374101.db2.gz YAWDADBKCHFYJW-UHFFFAOYSA-N -1 1 315.847 4.128 50 0 DIAAMM Cc1ccc(S(=O)(=O)[N-]c2cccc3ccccc32)c(C)c1 ZINC000000433178 563253297 /nfs/dbraw/zinc/25/32/97/563253297.db2.gz NMSFYMYFGRLCRF-UHFFFAOYSA-N -1 1 311.406 4.257 50 0 DIAAMM CCc1ccc(CC)c(S(=O)(=O)[N-]c2cc(C)ccc2C)c1 ZINC000000575948 563267777 /nfs/dbraw/zinc/26/77/77/563267777.db2.gz FHZZEFQDHFCNRE-UHFFFAOYSA-N -1 1 317.454 4.229 50 0 DIAAMM [O-]c1ccc(Cl)cc1-c1nnc(-c2cc(Cl)ccc2O)o1 ZINC000001068653 563276348 /nfs/dbraw/zinc/27/63/48/563276348.db2.gz NPTKCEIYFKHSCV-UHFFFAOYSA-N -1 1 323.135 4.122 50 0 DIAAMM CCc1ccc([N-]S(=O)(=O)c2ccc3ccccc3c2)cc1 ZINC000001739278 563294584 /nfs/dbraw/zinc/29/45/84/563294584.db2.gz IGOSJDPBTLTXOW-UHFFFAOYSA-N -1 1 311.406 4.203 50 0 DIAAMM Cc1ccc(C)c(S(=O)(=O)[N-]c2cccc(Cl)c2C)c1 ZINC000007402817 563338540 /nfs/dbraw/zinc/33/85/40/563338540.db2.gz IGURHLRMKAEFMU-UHFFFAOYSA-N -1 1 309.818 4.066 50 0 DIAAMM CCCN(C/C=C/c1ccccc1)C(=O)c1ccc(F)c([O-])c1 ZINC000055211991 563472986 /nfs/dbraw/zinc/47/29/86/563472986.db2.gz KNXWENAINYNUGP-RMKNXTFCSA-N -1 1 313.372 4.097 50 0 DIAAMM Cc1sc2ncn3c(n[n-]c3=S)c2c1-c1ccc(F)cc1 ZINC000001093149 563619774 /nfs/dbraw/zinc/61/97/74/563619774.db2.gz RYFASWGYJYBDQM-UHFFFAOYSA-N -1 1 316.386 4.116 50 0 DIAAMM Cc1ccc(C)c([N-]S(=O)(=O)c2cccc3ccccc32)c1 ZINC000000571017 563631258 /nfs/dbraw/zinc/63/12/58/563631258.db2.gz WKOZWCHNZDZARN-UHFFFAOYSA-N -1 1 311.406 4.257 50 0 DIAAMM CCC(=O)Nc1ccc([O-])c(-c2nc3cc(C)cc(C)c3o2)c1 ZINC000013625479 568412484 /nfs/dbraw/zinc/41/24/84/568412484.db2.gz AXZILBLSVGKPES-UHFFFAOYSA-N -1 1 310.353 4.166 50 0 DIAAMM O=C([O-])C[C@H](c1ccccc1)c1ccc(O)c(Cl)c1Cl ZINC000000228081 1047310522 /nfs/dbraw/zinc/31/05/22/1047310522.db2.gz XZABTEQGIPYGCG-LLVKDONJSA-N -1 1 311.164 4.306 50 0 DIAAMM COc1cccc2sc([N-]c3nc4c(s3)CCCC4)nc21 ZINC000004121607 181076032 /nfs/dbraw/zinc/07/60/32/181076032.db2.gz FHDDRFUNWRWCDJ-UHFFFAOYSA-N -1 1 317.439 4.384 50 0 DIAAMM C[C@H](Sc1nc(-c2ccccc2)cc(=O)[n-]1)c1ccccc1 ZINC000005154834 181210987 /nfs/dbraw/zinc/21/09/87/181210987.db2.gz WFGMBPRJTSZZAB-ZDUSSCGKSA-N -1 1 308.406 4.290 50 0 DIAAMM Cn1c(CSCc2ccc(Cl)c(Cl)c2)n[n-]c1=S ZINC000006557182 181353985 /nfs/dbraw/zinc/35/39/85/181353985.db2.gz ALHHNXZDQZLLQC-UHFFFAOYSA-N -1 1 320.270 4.218 50 0 DIAAMM COc1ccc(-c2n[n-]c(=S)n2[C@@H]2CCCC[C@H]2C)cc1 ZINC000006680157 181370105 /nfs/dbraw/zinc/37/01/05/181370105.db2.gz CHCRBWOCGQHFCL-BXUZGUMPSA-N -1 1 303.431 4.367 50 0 DIAAMM Cc1cccc(-c2nc3c(c(=O)[n-]2)Cc2cc(Cl)ccc2O3)c1 ZINC000006748576 181382702 /nfs/dbraw/zinc/38/27/02/181382702.db2.gz RANAWFLPSKSFRL-UHFFFAOYSA-N -1 1 324.767 4.095 50 0 DIAAMM Cc1cccc(C(C)C)c1[N-]S(=O)(=O)c1cccc(F)c1 ZINC000016130543 182034923 /nfs/dbraw/zinc/03/49/23/182034923.db2.gz UGALOAPFYUWASK-UHFFFAOYSA-N -1 1 307.390 4.058 50 0 DIAAMM CCc1ccc(S(=O)(=O)[N-]c2cccc3ccccc32)cc1 ZINC000000134785 563222078 /nfs/dbraw/zinc/22/20/78/563222078.db2.gz ZTQRIEJTRZORCJ-UHFFFAOYSA-N -1 1 311.406 4.203 50 0 DIAAMM CCc1cccc(CC)c1[N-]S(=O)(=O)c1ccc(Cl)cc1 ZINC000000145194 563224036 /nfs/dbraw/zinc/22/40/36/563224036.db2.gz YHHDZTQTDPGVTB-UHFFFAOYSA-N -1 1 323.845 4.266 50 0 DIAAMM C[C@@H](Oc1ccccc1-c1ccccc1)c1n[n-]c(=S)n1C ZINC000000163585 563226225 /nfs/dbraw/zinc/22/62/25/563226225.db2.gz RGVMTGIPWBIZHT-GFCCVEGCSA-N -1 1 311.410 4.285 50 0 DIAAMM CCOc1ccccc1NC(=O)c1cc2ccccc2cc1[O-] ZINC000000198415 563229816 /nfs/dbraw/zinc/22/98/16/563229816.db2.gz NXIGDUAONGBUKR-UHFFFAOYSA-N -1 1 307.349 4.196 50 0 DIAAMM Cc1c(Cl)cccc1[N-]S(=O)(=O)c1ccc(Cl)cc1 ZINC000000238999 563232145 /nfs/dbraw/zinc/23/21/45/563232145.db2.gz WOCRPQALAZOIFS-UHFFFAOYSA-N -1 1 316.209 4.103 50 0 DIAAMM Cc1cccc([N-]S(=O)(=O)c2ccc3ccccc3c2)c1C ZINC000000298837 563237428 /nfs/dbraw/zinc/23/74/28/563237428.db2.gz ITYPXSYETZZYQU-UHFFFAOYSA-N -1 1 311.406 4.257 50 0 DIAAMM Cc1ccccc1[N-]S(=O)(=O)c1ccc(-c2ccccc2)cc1 ZINC000000308875 563239163 /nfs/dbraw/zinc/23/91/63/563239163.db2.gz ZNFZOKHTJWZROU-UHFFFAOYSA-N -1 1 323.417 4.463 50 0 DIAAMM CC(C)(C)c1ccc(-c2n[n-]c(=S)n2C[C@H]2CCCO2)cc1 ZINC000002485000 563304422 /nfs/dbraw/zinc/30/44/22/563304422.db2.gz YEQIKRNFSPQAIC-CQSZACIVSA-N -1 1 317.458 4.084 50 0 DIAAMM CCn1c2ccccc2nc1-c1ccc([O-])c(Br)c1 ZINC000048526502 563699132 /nfs/dbraw/zinc/69/91/32/563699132.db2.gz QBCSTTNGAUROMX-UHFFFAOYSA-N -1 1 317.186 4.191 50 0 DIAAMM CC[C@H](C)c1ccccc1[N-]S(=O)(=O)c1cccc(F)c1 ZINC000016148084 563858998 /nfs/dbraw/zinc/85/89/98/563858998.db2.gz LJFVACVDDUHNBB-LBPRGKRZSA-N -1 1 307.390 4.140 50 0 DIAAMM CC1=Nc2c(c(=O)[n-]n2C(C)C)[C@H](c2ccc(F)cc2F)S1 ZINC000071287249 563909250 /nfs/dbraw/zinc/90/92/50/563909250.db2.gz IUWPDRYFJGQNOT-ZDUSSCGKSA-N -1 1 323.368 4.334 50 0 DIAAMM Cc1cc(=O)oc2c(C)c([O-])c(-c3cc4ccccc4[nH]3)cc12 ZINC000096343739 563936507 /nfs/dbraw/zinc/93/65/07/563936507.db2.gz YJKYTZMTQLDWCK-UHFFFAOYSA-N -1 1 305.333 4.264 50 0 DIAAMM O=S(=O)([N-]c1ccccc1-c1cccs1)c1ccccc1 ZINC000010512171 563959441 /nfs/dbraw/zinc/95/94/41/563959441.db2.gz YFLOBNWVNJVZMT-UHFFFAOYSA-N -1 1 315.419 4.216 50 0 DIAAMM CC1=Nc2c(c(=O)[n-]n2C2CCCC2)[C@H](C(F)(F)F)S1 ZINC000071286540 1049563033 /nfs/dbraw/zinc/56/30/33/1049563033.db2.gz CQGXBFGKHRPENN-SECBINFHSA-N -1 1 305.325 4.104 50 0 DIAAMM CC1=Nc2c(c(=O)[n-]n2C(C)C)[C@@H](c2ccccc2F)S1 ZINC000071287041 1049563422 /nfs/dbraw/zinc/56/34/22/1049563422.db2.gz 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Cc1ccc(S(=O)(=O)[N-]c2cc(Cl)cc(Cl)c2)cc1 ZINC000005546026 181255269 /nfs/dbraw/zinc/25/52/69/181255269.db2.gz AARIBYDYSSRQAV-UHFFFAOYSA-N -1 1 316.209 4.103 50 0 DIAAMM CCCCOc1cc(=O)c2c([O-])cc(-c3ccccc3)oc-2c1 ZINC000018107208 182093207 /nfs/dbraw/zinc/09/32/07/182093207.db2.gz APGAOWDCGIZQCE-UHFFFAOYSA-N -1 1 310.349 4.345 50 0 biogenic,in-vitro DIAAMM Cc1ccc2oc(Nc3nc(-c4ccccc4)cc(=O)[n-]3)nc2c1 ZINC000008973834 431418593 /nfs/dbraw/zinc/41/85/93/431418593.db2.gz ZSUJHRAMBUDSCS-UHFFFAOYSA-N -1 1 318.336 4.042 50 0 DIAAMM O=C(c1ccc2ccccc2c1[O-])N1CCC[C@@H]1c1ccco1 ZINC000116043487 335876373 /nfs/dbraw/zinc/87/63/73/335876373.db2.gz VAUOYVCIIBXYMB-MRXNPFEDSA-N -1 1 307.349 4.116 50 0 DIAAMM Cc1cc(F)ccc1S(=O)(=O)[N-]c1cccc2ccccc21 ZINC000000081759 563214545 /nfs/dbraw/zinc/21/45/45/563214545.db2.gz SJHAMDVGHYWGDP-UHFFFAOYSA-N -1 1 315.369 4.088 50 0 DIAAMM Cc1ccccc1S(=O)(=O)[N-]c1cc(Cl)cc(Cl)c1 ZINC000000364040 563245201 /nfs/dbraw/zinc/24/52/01/563245201.db2.gz 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/nfs/dbraw/zinc/49/42/84/563494284.db2.gz VGHDUETXYUWLAH-GFCCVEGCSA-N -1 1 322.836 4.411 50 0 DIAAMM O=S(=O)([N-]c1cccc2c1CCCC2)c1ccc(Cl)cc1 ZINC000000209681 563577944 /nfs/dbraw/zinc/57/79/44/563577944.db2.gz ZALLDRRFUZHREO-UHFFFAOYSA-N -1 1 321.829 4.020 50 0 DIAAMM CC(C)c1ccc(C=C2SC(=S)[N-]C2=O)cc1[N+](=O)[O-] ZINC000034138192 563730051 /nfs/dbraw/zinc/73/00/51/563730051.db2.gz DYEABDOWJYMFEK-IZZDOVSWSA-N -1 1 308.384 4.047 50 0 DIAAMM Cc1ccc2oc(-c3cc(NC(=O)C(C)C)ccc3[O-])nc2c1 ZINC000001207776 563820603 /nfs/dbraw/zinc/82/06/03/563820603.db2.gz LOGLEAVPPIRLFC-UHFFFAOYSA-N -1 1 310.353 4.103 50 0 DIAAMM Oc1ccc([C@@H]2NCc3ccccc3-n3cccc32)cc1Cl ZINC000053193494 563836699 /nfs/dbraw/zinc/83/66/99/563836699.db2.gz IOCZKEDCWYJXEJ-SFHVURJKSA-N -1 1 310.784 4.029 50 0 DIAAMM Cc1cc(C)c([N-]S(=O)(=O)c2cccc(Cl)c2)c(C)c1 ZINC000007053341 563901765 /nfs/dbraw/zinc/90/17/65/563901765.db2.gz IIFQXIIONTZTGA-UHFFFAOYSA-N -1 1 309.818 4.066 50 0 DIAAMM Cc1cccc([N-]S(=O)(=O)c2cc(Cl)cc(Cl)c2)c1 ZINC000007052653 563901837 /nfs/dbraw/zinc/90/18/37/563901837.db2.gz RQRHSKCYCJVOLE-UHFFFAOYSA-N -1 1 316.209 4.103 50 0 DIAAMM CC[C@@H](C)c1ccc(S(=O)(=O)[N-]c2cccc(F)c2)cc1 ZINC000007402296 563906170 /nfs/dbraw/zinc/90/61/70/563906170.db2.gz FNGPOCXYRUPWEI-GFCCVEGCSA-N -1 1 307.390 4.140 50 0 DIAAMM Cc1ccc(-c2nc3nc(-c4ccc(F)cc4)[n-]c(=O)c3o2)cc1 ZINC000096345964 563936460 /nfs/dbraw/zinc/93/64/60/563936460.db2.gz UEFJCDCRSMCVCI-UHFFFAOYSA-N -1 1 321.311 4.105 50 0 DIAAMM CCN(CC)c1ccc(C=[NH+]Nc2ccc(C)cc2C)c(O)c1 ZINC000254377870 1047198888 /nfs/dbraw/zinc/19/88/88/1047198888.db2.gz KGGRAZDEULZYKC-UHFFFAOYSA-N -1 1 311.429 4.301 50 0 DIAAMM CC1=Nc2c(c(=O)[n-]n2C2CCCCC2)[C@@H](C(F)(F)F)S1 ZINC000071286922 190953590 /nfs/dbraw/zinc/95/35/90/190953590.db2.gz FLXBQXZYLMFCBN-JTQLQIEISA-N -1 1 319.352 4.494 50 0 DIAAMM Cc1ccc(S(=O)(=O)[N-]c2cccc(Cl)c2C)cc1C ZINC000006316101 181329664 /nfs/dbraw/zinc/32/96/64/181329664.db2.gz HDMPVVIIJZOBLK-UHFFFAOYSA-N -1 1 309.818 4.066 50 0 DIAAMM Cn1c(=S)[n-]nc1-c1csc2c1CC[C@H](C(C)(C)C)C2 ZINC000006563421 181355713 /nfs/dbraw/zinc/35/57/13/181355713.db2.gz ITZRENALTDLJBF-VIFPVBQESA-N -1 1 307.488 4.357 50 0 DIAAMM Cc1cc(Cl)ccc1[N-]S(=O)(=O)c1ccc(Cl)cc1 ZINC000000210830 563230794 /nfs/dbraw/zinc/23/07/94/563230794.db2.gz PRSUHMWHMFDRDZ-UHFFFAOYSA-N -1 1 316.209 4.103 50 0 DIAAMM O=c1cc(-c2cccc(C(F)(F)F)c2)c2ccc([O-])cc2o1 ZINC000000153919 563225222 /nfs/dbraw/zinc/22/52/22/563225222.db2.gz VWKFVRVGEBQAQP-UHFFFAOYSA-N -1 1 306.239 4.184 50 0 DIAAMM C[C@H](Oc1ccccc1-c1ccccc1)c1n[n-]c(=S)n1C ZINC000000163583 563226296 /nfs/dbraw/zinc/22/62/96/563226296.db2.gz RGVMTGIPWBIZHT-LBPRGKRZSA-N -1 1 311.410 4.285 50 0 DIAAMM Cc1ccc(S(=O)(=O)[N-]c2ccccc2-c2ccccc2)cc1 ZINC000000333714 563241398 /nfs/dbraw/zinc/24/13/98/563241398.db2.gz VPIDANAIZIMNGX-UHFFFAOYSA-N -1 1 323.417 4.463 50 0 DIAAMM CC(C)=CCc1cc2c(cc1[O-])O[C@H](c1ccc(O)cc1)CC2=O ZINC000015115057 563355126 /nfs/dbraw/zinc/35/51/26/563355126.db2.gz OAUREGNZECGNQS-IBGZPJMESA-N -1 1 324.376 4.313 50 0 biogenic,in-vitro DIAAMM CCCCc1c([O-])c2ccccc2n(Cc2ccccc2)c1=O ZINC000100249993 563588794 /nfs/dbraw/zinc/58/87/94/563588794.db2.gz UGORMPYEOUOURD-UHFFFAOYSA-N -1 1 307.393 4.098 50 0 biogenic,in-vitro DIAAMM Cc1cccc([N-]S(=O)(=O)c2ccc(-c3ccccc3)cc2)c1 ZINC000000235832 563653554 /nfs/dbraw/zinc/65/35/54/563653554.db2.gz NGUSIXXSBWXPQF-UHFFFAOYSA-N -1 1 323.417 4.463 50 0 DIAAMM O=C(CSc1ccc(Br)cc1)c1ccc([O-])cc1 ZINC000035044942 563796272 /nfs/dbraw/zinc/79/62/72/563796272.db2.gz AXZOROWNUULIJL-UHFFFAOYSA-N -1 1 323.211 4.130 50 0 DIAAMM CC[C@@H](C)c1ccccc1[N-]S(=O)(=O)c1cccc(F)c1 ZINC000016148082 563859313 /nfs/dbraw/zinc/85/93/13/563859313.db2.gz LJFVACVDDUHNBB-GFCCVEGCSA-N -1 1 307.390 4.140 50 0 DIAAMM CC[C@H](C)n1ncc(NC(=O)Nc2ccc([O-])c(Cl)c2)c1C ZINC000390833942 563930784 /nfs/dbraw/zinc/93/07/84/563930784.db2.gz PFUGIAIKEDXIBY-VIFPVBQESA-N -1 1 322.796 4.166 50 0 DIAAMM Cc1cc(=O)oc2c(C)c([O-])c(-c3cc4ccc(F)cc4[nH]3)cc12 ZINC000096343869 563936558 /nfs/dbraw/zinc/93/65/58/563936558.db2.gz YJKYLIDTXIJKTI-UHFFFAOYSA-N -1 1 323.323 4.403 50 0 DIAAMM Cc1cccc([N-]S(=O)(=O)c2cccc(Cl)c2C)c1C ZINC000048652272 1042018881 /nfs/dbraw/zinc/01/88/81/1042018881.db2.gz RZUPNJFRERCLBW-UHFFFAOYSA-N -1 1 309.818 4.066 50 0 DIAAMM Cc1cccc(C)c1[N-]S(=O)(=O)c1cccc(Cl)c1C ZINC000048653321 1042020328 /nfs/dbraw/zinc/02/03/28/1042020328.db2.gz LWYANQGYUMSIAN-UHFFFAOYSA-N -1 1 309.818 4.066 50 0 DIAAMM CCCOc1ccc(C(C)N=Nc2ccc(C(=O)[O-])cc2)cc1 ZINC000254590298 1047227455 /nfs/dbraw/zinc/22/74/55/1047227455.db2.gz YQSBDEPHFPPXDC-UHFFFAOYSA-N -1 1 312.369 4.010 50 0 DIAAMM Cc1ccc(C(C)(C)C)cc1S(=O)(=O)[N-]c1ccccc1 ZINC000003330598 181006695 /nfs/dbraw/zinc/00/66/95/181006695.db2.gz KMUMVAMEZOPQEL-UHFFFAOYSA-N -1 1 303.427 4.093 50 0 DIAAMM O=C(c1ccc(Cl)cc1)c1cnc2c(F)cc(F)cc2c1[O-] ZINC000003906925 181055922 /nfs/dbraw/zinc/05/59/22/181055922.db2.gz LILGKOOATHOHAZ-UHFFFAOYSA-N -1 1 319.694 4.103 50 0 DIAAMM O=c1cc(-c2ccccc2)nc(SCCOc2ccccc2)[n-]1 ZINC000005045068 181196458 /nfs/dbraw/zinc/19/64/58/181196458.db2.gz NPIFTXFNHKATOB-UHFFFAOYSA-N -1 1 324.405 4.020 50 0 DIAAMM Cn1c(CSCc2ccc(Cl)cc2Cl)n[n-]c1=S ZINC000005982170 181303754 /nfs/dbraw/zinc/30/37/54/181303754.db2.gz APMNRZRWENMVGJ-UHFFFAOYSA-N -1 1 320.270 4.218 50 0 DIAAMM COc1ccc(-c2noc([N-]c3cccc(SC)c3)n2)cc1 ZINC000006803229 181391161 /nfs/dbraw/zinc/39/11/61/181391161.db2.gz QRWSDQHGHQCRJR-UHFFFAOYSA-N -1 1 313.382 4.211 50 0 DIAAMM CC(C)C[C@H](NC(c1ccccc1)c1ccccc1)[P@@H](=O)[O-] ZINC000020444704 182217823 /nfs/dbraw/zinc/21/78/23/182217823.db2.gz BIFANXYIKWJSQZ-QGZVFWFLSA-N -1 1 317.369 4.205 50 0 DIAAMM CC(C)C[C@H](NC(c1ccccc1)c1ccccc1)[P@H](=O)[O-] ZINC000020444704 182217824 /nfs/dbraw/zinc/21/78/24/182217824.db2.gz BIFANXYIKWJSQZ-QGZVFWFLSA-N -1 1 317.369 4.205 50 0 DIAAMM Cc1nnc([N-]C(=O)c2sc3cc(C)ccc3c2Cl)s1 ZINC000000291601 563236631 /nfs/dbraw/zinc/23/66/31/563236631.db2.gz UMYJRBICBGERBJ-UHFFFAOYSA-N -1 1 323.830 4.275 50 0 DIAAMM O=C(Nc1ccc([O-])c(-c2nc3ccccc3o2)c1)c1ccco1 ZINC000000435002 563253308 /nfs/dbraw/zinc/25/33/08/563253308.db2.gz OXFBYHHYNPLBGQ-UHFFFAOYSA-N -1 1 320.304 4.046 50 0 DIAAMM Cc1nsc([N-]C(=O)c2sc3cc(C)ccc3c2Cl)n1 ZINC000027745262 563429488 /nfs/dbraw/zinc/42/94/88/563429488.db2.gz MLAQOFNCNZTILC-UHFFFAOYSA-N -1 1 323.830 4.275 50 0 DIAAMM C[C@@H](CCCC(C)(C)O)n1ccnc1-c1ccc([O-])c(Cl)c1 ZINC000067973731 563493734 /nfs/dbraw/zinc/49/37/34/563493734.db2.gz VGHDUETXYUWLAH-LBPRGKRZSA-N -1 1 322.836 4.411 50 0 DIAAMM Cc1cccc(-c2cc(=O)[n-]c(SCc3ccccc3)n2)c1 ZINC000012016199 563603442 /nfs/dbraw/zinc/60/34/42/563603442.db2.gz VSCUWDQNJHCOHE-UHFFFAOYSA-N -1 1 308.406 4.038 50 0 DIAAMM Cc1[nH]c(=S)[n-]c(=O)c1Oc1ccc(Cl)cc1Cl ZINC000017749915 563632295 /nfs/dbraw/zinc/63/22/95/563632295.db2.gz VSEINIMIQIWYHB-UHFFFAOYSA-N -1 1 303.170 4.252 50 0 DIAAMM Oc1ccc([C@H]2NCc3ccccc3-n3cccc32)cc1Cl ZINC000053193493 563836852 /nfs/dbraw/zinc/83/68/52/563836852.db2.gz IOCZKEDCWYJXEJ-GOSISDBHSA-N -1 1 310.784 4.029 50 0 DIAAMM Cc1cc(F)ccc1[N-]S(=O)(=O)c1ccc2ccccc2c1 ZINC000007381928 563905791 /nfs/dbraw/zinc/90/57/91/563905791.db2.gz PLUVRXKNIWFTQJ-UHFFFAOYSA-N -1 1 315.369 4.088 50 0 DIAAMM Cc1cc(=O)oc2c(C)c([O-])c(-c3cc4cc(F)ccc4[nH]3)cc12 ZINC000096343867 563936425 /nfs/dbraw/zinc/93/64/25/563936425.db2.gz NXEMVDMHBAWIHL-UHFFFAOYSA-N -1 1 323.323 4.403 50 0 DIAAMM Nc1cc(NC(=O)c2ccc3ccccc3c2[O-])ccc1Cl ZINC000000353766 568421468 /nfs/dbraw/zinc/42/14/68/568421468.db2.gz GMXMXRSRKSVPNW-UHFFFAOYSA-N -1 1 312.756 4.033 50 0 DIAAMM O=C([O-])c1ccc2c(C=Cc3nc4ccccc4s3)n[nH]c2c1 ZINC000095980007 1046802691 /nfs/dbraw/zinc/80/26/91/1046802691.db2.gz MWRGSBZGOAHCHB-BQYQJAHWSA-N -1 1 321.361 4.041 50 0 DIAAMM COc1ccc2cc(C=C3SC(=S)[N-]C3=O)ccc2c1 ZINC000056687087 1050036239 /nfs/dbraw/zinc/03/62/39/1050036239.db2.gz KZTUXSWVROHDIU-NTUHNPAUSA-N -1 1 301.392 4.178 50 0 DIAAMM Cc1ccc(S(=O)(=O)[N-]c2cccc3ccccc32)cc1C ZINC000003317501 181004233 /nfs/dbraw/zinc/00/42/33/181004233.db2.gz MAKJJIJSXSQEQJ-UHFFFAOYSA-N -1 1 311.406 4.257 50 0 DIAAMM COc1ccc(C(O)=CC(=O)c2ccc3ccccc3c2[O-])cc1 ZINC000003984263 181060779 /nfs/dbraw/zinc/06/07/79/181060779.db2.gz JRHSIUOBVWRNOS-UHFFFAOYSA-N -1 1 320.344 4.010 50 0 biogenic DIAAMM Cc1ccc(C)c(S(=O)(=O)[N-]c2cc(Cl)ccc2C)c1 ZINC000004313804 181096341 /nfs/dbraw/zinc/09/63/41/181096341.db2.gz IITBYMTWEXVUNF-UHFFFAOYSA-N -1 1 309.818 4.066 50 0 DIAAMM CC[C@@H](C)c1ccccc1[N-]S(=O)(=O)c1ccc(F)cc1 ZINC000004662712 181133629 /nfs/dbraw/zinc/13/36/29/181133629.db2.gz BEUNGZJVPASQTK-GFCCVEGCSA-N -1 1 307.390 4.140 50 0 DIAAMM CCn1c(CCn2c3ccccc3c3ccccc32)n[n-]c1=S ZINC000006135575 181315754 /nfs/dbraw/zinc/31/57/54/181315754.db2.gz ZVBADQKLRMSUAP-UHFFFAOYSA-N -1 1 322.437 4.311 50 0 DIAAMM Cc1ccc(S(=O)(=O)[N-]c2ccccc2C(C)(C)C)cc1C ZINC000006317114 181329661 /nfs/dbraw/zinc/32/96/61/181329661.db2.gz QRDLCGBWOXAAEM-UHFFFAOYSA-N -1 1 317.454 4.402 50 0 DIAAMM CCn1c(=S)[n-]nc1[C@H](C)Oc1cc(C)c(Cl)c(C)c1 ZINC000006710964 181376070 /nfs/dbraw/zinc/37/60/70/181376070.db2.gz HZZZPAHRNCNECH-JTQLQIEISA-N -1 1 311.838 4.371 50 0 DIAAMM CSc1ccc(-c2nc3c(c(=O)[n-]2)Cc2ccccc2O3)cc1 ZINC000006733037 181380129 /nfs/dbraw/zinc/38/01/29/181380129.db2.gz FQBNTEJOUTZBBT-UHFFFAOYSA-N -1 1 322.389 4.268 50 0 DIAAMM Cc1ccccc1-c1nc2c(c(=O)[n-]1)Cc1cc(Cl)ccc1O2 ZINC000006748526 181382247 /nfs/dbraw/zinc/38/22/47/181382247.db2.gz BRWJXGHNEZBGKI-UHFFFAOYSA-N -1 1 324.767 4.095 50 0 DIAAMM CCc1ccc(-c2nc3c(c(=O)[n-]2)Cc2ccccc2O3)cc1 ZINC000006748413 181382557 /nfs/dbraw/zinc/38/25/57/181382557.db2.gz CSRHIRCRABUSSQ-UHFFFAOYSA-N -1 1 304.349 4.108 50 0 DIAAMM Cc1cc(C)cc([N-]S(=O)(=O)c2cc(C)c(Cl)cc2C)c1 ZINC000011613713 563537781 /nfs/dbraw/zinc/53/77/81/563537781.db2.gz CDYWMVZLIRKMHQ-UHFFFAOYSA-N -1 1 323.845 4.374 50 0 DIAAMM CCOC(=O)c1c([N-]c2nc(C)cs2)sc2c1CCCC2 ZINC000003255090 563943247 /nfs/dbraw/zinc/94/32/47/563943247.db2.gz YMZVXLWUAVRLGO-UHFFFAOYSA-N -1 1 322.455 4.312 50 0 DIAAMM CCc1cccc(C)c1[N-]S(=O)(=O)c1ccc(SC)cc1 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0 DIAAMM Cc1cccc([N-]S(=O)(=O)c2ccc(Cl)c(Cl)c2)c1 ZINC000005598829 181262513 /nfs/dbraw/zinc/26/25/13/181262513.db2.gz SJOUGUUIGLUFIH-UHFFFAOYSA-N -1 1 316.209 4.103 50 0 DIAAMM CC1(C)CCc2c(cc([O-])c3c(-c4ccccc4)cc(=O)oc23)O1 ZINC000005825839 181287166 /nfs/dbraw/zinc/28/71/66/181287166.db2.gz BDWAFTUVPZWXIV-UHFFFAOYSA-N -1 1 322.360 4.269 50 0 biogenic DIAAMM COc1cccc(NCc2n[n-]c(=S)n2C2CCCCC2)c1 ZINC000006823363 181395711 /nfs/dbraw/zinc/39/57/11/181395711.db2.gz YRMGQODEVIFQOJ-UHFFFAOYSA-N -1 1 318.446 4.067 50 0 DIAAMM CC(C)c1cccc(C(C)C)c1N1C(=O)c2ccc([O-])cc2C1=O ZINC000013777007 181894718 /nfs/dbraw/zinc/89/47/18/181894718.db2.gz LAKWINYVWJPHQW-UHFFFAOYSA-N -1 1 323.392 4.440 50 0 DIAAMM CCc1cccc(C)c1[N-]S(=O)(=O)c1cccc(Cl)c1 ZINC000016101231 182034141 /nfs/dbraw/zinc/03/41/41/182034141.db2.gz FBESKIOZVSWTJB-UHFFFAOYSA-N -1 1 309.818 4.012 50 0 DIAAMM O=S(=O)([N-]c1cccc2ccccc21)c1ccc(Cl)cc1 ZINC000000242881 563232807 /nfs/dbraw/zinc/23/28/07/563232807.db2.gz QUDIMOJJCXWWTJ-UHFFFAOYSA-N -1 1 317.797 4.294 50 0 DIAAMM CCc1ccccc1[N-]S(=O)(=O)c1ccc2ccccc2c1 ZINC000000318738 563240690 /nfs/dbraw/zinc/24/06/90/563240690.db2.gz RFMVNMQEPFDTBN-UHFFFAOYSA-N -1 1 311.406 4.203 50 0 DIAAMM CC(C)c1ccccc1[N-]S(=O)(=O)c1ccc(Cl)cc1 ZINC000000318800 563240695 /nfs/dbraw/zinc/24/06/95/563240695.db2.gz TTXFZGYFPWMPBL-UHFFFAOYSA-N -1 1 309.818 4.264 50 0 DIAAMM CCCCCc1c(C)nc(SCc2ccccc2)[n-]c1=O ZINC000002191063 563301696 /nfs/dbraw/zinc/30/16/96/563301696.db2.gz AAXGLSOIYUGEIV-UHFFFAOYSA-N -1 1 302.443 4.103 50 0 DIAAMM CSc1ccc(S(=O)(=O)[N-]c2ccccc2C(C)C)cc1 ZINC000002884661 563316656 /nfs/dbraw/zinc/31/66/56/563316656.db2.gz NZHYHFGPFOFIIK-UHFFFAOYSA-N -1 1 321.467 4.333 50 0 DIAAMM O=c1c(-c2ccccc2)c([O-])c2ccccc2n1-c1ccccc1 ZINC000100249999 563548758 /nfs/dbraw/zinc/54/87/58/563548758.db2.gz YWEIHGYPWBJOHR-UHFFFAOYSA-N -1 1 313.356 4.363 50 0 biogenic,in-vitro DIAAMM CC(C)=CCc1c([O-])cc(O)c2c1O[C@@H](c1ccccc1)CC2=O ZINC000000113287 563570942 /nfs/dbraw/zinc/57/09/42/563570942.db2.gz DAWSYIQAGQMLFS-GOSISDBHSA-N -1 1 324.376 4.313 50 0 biogenic,in-vitro DIAAMM CCc1ccc2oc(-c3cc(NC(=O)C(C)C)ccc3[O-])nc2c1 ZINC000009547399 563956793 /nfs/dbraw/zinc/95/67/93/563956793.db2.gz BXYNFCGZAUXREX-UHFFFAOYSA-N -1 1 324.380 4.357 50 0 DIAAMM CCc1c(C)nc(SCc2cccc3ccccc32)[n-]c1=O ZINC000005155352 181210852 /nfs/dbraw/zinc/21/08/52/181210852.db2.gz OVJAPRYPYCRFSZ-UHFFFAOYSA-N -1 1 310.422 4.086 50 0 DIAAMM O=S(=O)([N-]c1ccc2c(c1)Cc1ccccc1-2)c1ccccc1 ZINC000016097171 182034050 /nfs/dbraw/zinc/03/40/50/182034050.db2.gz KZTIBWAYFKRYOI-UHFFFAOYSA-N -1 1 321.401 4.059 50 0 DIAAMM CC(C)c1ccc(N[C@@H](c2cccc(F)c2)[P@](=O)([O-])O)cc1 ZINC000024769738 182390767 /nfs/dbraw/zinc/39/07/67/182390767.db2.gz DXCNJARZTPCTIW-MRXNPFEDSA-N -1 1 323.304 4.238 50 0 DIAAMM Cc1ccc(C)c([N-]S(=O)(=O)c2ccc3ccccc3c2)c1 ZINC000000050152 563211848 /nfs/dbraw/zinc/21/18/48/563211848.db2.gz LCHNQDFKEPFHAS-UHFFFAOYSA-N -1 1 311.406 4.257 50 0 DIAAMM O=C(Nc1ccc(-c2nc3ccccc3o2)c([O-])c1)c1ccco1 ZINC000000258655 563234035 /nfs/dbraw/zinc/23/40/35/563234035.db2.gz NNZDARODPSSTBP-UHFFFAOYSA-N -1 1 320.304 4.046 50 0 DIAAMM CCOc1ccc(-c2cc([O-])c3c(C)oc(C)c3c(=O)c2)cc1 ZINC000000277987 563235097 /nfs/dbraw/zinc/23/50/97/563235097.db2.gz MJENNVWOBDJOFE-UHFFFAOYSA-N -1 1 310.349 4.181 50 0 DIAAMM CCOc1ccc(-c2n[n-]c(=S)n2[C@@H]2C=CCCC2)cc1 ZINC000001247432 563281029 /nfs/dbraw/zinc/28/10/29/563281029.db2.gz AOKMKDDEPUFZDV-CYBMUJFWSA-N -1 1 301.415 4.288 50 0 DIAAMM Cc1ccc(SCCCCSc2nc(C)cc(=O)[n-]2)cc1 ZINC000014084007 563394572 /nfs/dbraw/zinc/39/45/72/563394572.db2.gz IRVQUPSCTIWZFM-UHFFFAOYSA-N -1 1 320.483 4.051 50 0 DIAAMM CC(C)c1nc(CN(C)Cc2ccc([O-])c(Cl)c2)cs1 ZINC000077323141 563509215 /nfs/dbraw/zinc/50/92/15/563509215.db2.gz WJPLRKYCSGQUSA-UHFFFAOYSA-N -1 1 310.850 4.258 50 0 DIAAMM Cc1ccc([N-]S(=O)(=O)c2ccc(C)cc2Cl)c(C)c1 ZINC000025365178 563787998 /nfs/dbraw/zinc/78/79/98/563787998.db2.gz MYPTULNPCWWBGT-UHFFFAOYSA-N -1 1 309.818 4.066 50 0 DIAAMM CCCCC1CCC(C(=O)Oc2ccc(C=O)c([O-])c2)CC1 ZINC000001950646 563886202 /nfs/dbraw/zinc/88/62/02/563886202.db2.gz VSORKIBYDDPNHN-UHFFFAOYSA-N -1 1 304.386 4.107 50 0 DIAAMM CC[C@@H](C)n1ncc(NC(=O)Nc2ccc([O-])c(Cl)c2)c1C ZINC000390833941 563930701 /nfs/dbraw/zinc/93/07/01/563930701.db2.gz PFUGIAIKEDXIBY-SECBINFHSA-N -1 1 322.796 4.166 50 0 DIAAMM CCc1ccc(S(=O)(=O)[N-]c2ccccc2C(C)(C)C)cc1 ZINC000008105497 563946607 /nfs/dbraw/zinc/94/66/07/563946607.db2.gz KLMNEYIUJRNHSN-UHFFFAOYSA-N -1 1 317.454 4.347 50 0 DIAAMM Cc1cc(C(=O)[N-]c2c(F)cccc2Oc2ccccc2)on1 ZINC000069739347 563954384 /nfs/dbraw/zinc/95/43/84/563954384.db2.gz WLLGEUREYVAYOV-UHFFFAOYSA-N -1 1 312.300 4.167 50 0 DIAAMM CC[C@@]1(C)Cc2ccccc2-c2nc(SC(C)C)[n-]c(=O)c21 ZINC000009692019 563957580 /nfs/dbraw/zinc/95/75/80/563957580.db2.gz RYDFVMMMYFSBEA-SFHVURJKSA-N -1 1 314.454 4.161 50 0 DIAAMM CCCSc1nc2c(c(=O)[n-]1)[C@@](C)(CC)Cc1ccccc1-2 ZINC000003771727 181045299 /nfs/dbraw/zinc/04/52/99/181045299.db2.gz DBIFJSUGQSVQGV-SFHVURJKSA-N -1 1 314.454 4.163 50 0 DIAAMM CC(C)=CCc1c([O-])cc2c(c1O)C(=O)C[C@@H](c1ccccc1)O2 ZINC000004026533 181063668 /nfs/dbraw/zinc/06/36/68/181063668.db2.gz UOWOIGNEFLTNAW-KRWDZBQOSA-N -1 1 324.376 4.313 50 0 endogenous,in-man DIAAMM CC(C)Cn1c(=S)[n-]nc1-c1csc2c1CC[C@@H](C)C2 ZINC000006556190 181354024 /nfs/dbraw/zinc/35/40/24/181354024.db2.gz OTZBMWRKSXNRMG-SNVBAGLBSA-N -1 1 307.488 4.450 50 0 DIAAMM O=c1[n-]c(-c2ccc(Cl)cc2)nc2c1Cc1ccccc1O2 ZINC000006748401 181382560 /nfs/dbraw/zinc/38/25/60/181382560.db2.gz ZCOBKVFRJXIRKT-UHFFFAOYSA-N -1 1 310.740 4.199 50 0 DIAAMM Cc1ccc2c(c1)Cc1c(=O)[n-]c(-c3ccccc3C)nc1O2 ZINC000006748523 181382729 /nfs/dbraw/zinc/38/27/29/181382729.db2.gz KQUCSLXZCOJNTK-UHFFFAOYSA-N -1 1 304.349 4.163 50 0 DIAAMM COc1ccc(-c2noc([N-]c3ccc(Cl)cc3)n2)cc1 ZINC000020861628 182249838 /nfs/dbraw/zinc/24/98/38/182249838.db2.gz ARVUZERNHBQNOL-UHFFFAOYSA-N -1 1 301.733 4.142 50 0 DIAAMM O=c1c2cc(Cl)c(Cl)cc2[nH]c([O-])c1-c1ccccc1 ZINC000000087771 563215282 /nfs/dbraw/zinc/21/52/82/563215282.db2.gz PXBMGCGBUZNOQN-UHFFFAOYSA-N -1 1 306.148 4.208 50 0 DIAAMM O=c1ccnc(SCc2c(Cl)ccc(Cl)c2Cl)[n-]1 ZINC000000145752 563223871 /nfs/dbraw/zinc/22/38/71/563223871.db2.gz NXVZUDDGGLRLMJ-UHFFFAOYSA-N -1 1 321.616 4.022 50 0 DIAAMM Cc1ccc(C)c(S(=O)(=O)[N-]c2ccc(C)c(Cl)c2)c1 ZINC000007402382 563338605 /nfs/dbraw/zinc/33/86/05/563338605.db2.gz LJITZJCMADJGNS-UHFFFAOYSA-N -1 1 309.818 4.066 50 0 DIAAMM CCCCCC(=O)c1c([O-])cc(O)c(C(=O)CCCCC)c1O ZINC000013650351 563384182 /nfs/dbraw/zinc/38/41/82/563384182.db2.gz JRHOSBCIYWDGHN-UHFFFAOYSA-N -1 1 322.401 4.329 50 0 in-vitro DIAAMM O=c1[n-]c(SCc2cccc3ccccc32)nc2c1CCCC2 ZINC000011903571 563601143 /nfs/dbraw/zinc/60/11/43/563601143.db2.gz ZBNPVXGNGFGIMI-UHFFFAOYSA-N -1 1 322.433 4.094 50 0 DIAAMM Cc1ccc([N-]S(=O)(=O)c2cccc3ccccc32)c(C)c1 ZINC000000572785 563631125 /nfs/dbraw/zinc/63/11/25/563631125.db2.gz LDRAVVOTLZSHGQ-UHFFFAOYSA-N -1 1 311.406 4.257 50 0 DIAAMM Cc1cc(C=C2SC(=S)[N-]C2=O)c(C)n1Cc1ccco1 ZINC000056696599 1050036828 /nfs/dbraw/zinc/03/68/28/1050036828.db2.gz XHYLSPBUSGMHIG-NTUHNPAUSA-N -1 1 318.423 4.075 50 0 DIAAMM