smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(S(=O)(=O)[N-]c2cc(-c3c(O)ccc4ccccc43)c([O-])c3ccccc23)cc1 ZINC000001154831 194052482 /nfs/dbraw/zinc/05/24/82/194052482.db2.gz QDCJDYWGYVPBDO-UHFFFAOYSA-N -2 3 471.534 5.881 50 10 JKCAHL Cc1ccc(S(=O)(=O)[N-]c2cc(-c3c(O)ccc4ccccc43)c([O-])c3ccccc23)cc1 ZINC000001221204 194074157 /nfs/dbraw/zinc/07/41/57/194074157.db2.gz VGXZROWGKNVLCO-UHFFFAOYSA-N -2 3 455.535 6.180 50 10 JKCAHL Cc1[n-]n(-c2ccc(C)c(C)c2)c(=O)c1C=Nc1ccc(S(=O)(=O)[N-]c2ccc(C)c(C)c2)cc1 ZINC000001421580 194118031 /nfs/dbraw/zinc/11/80/31/194118031.db2.gz ASKCDWMQIMCGSI-WGOQTCKBSA-N -2 3 488.613 5.440 50 10 JKCAHL O=S(=O)([N-]c1cc(-c2c(O)ccc3ccccc32)c([O-])c2ccccc12)c1ccc(Cl)cc1 ZINC000002954982 194179203 /nfs/dbraw/zinc/17/92/03/194179203.db2.gz WZRCXOWCZXJNNM-UHFFFAOYSA-N -2 3 475.953 6.525 50 10 JKCAHL CC(C)c1ccc(S(=O)(=O)[N-]c2ccc([O-])c(Sc3nc4ccccc4s3)c2)cc1 ZINC000003278339 194261000 /nfs/dbraw/zinc/26/10/00/194261000.db2.gz XGMREZQIMZVAFN-UHFFFAOYSA-N -2 3 456.614 6.077 50 10 JKCAHL CC(C)(C)c1ccc(S(=O)(=O)[N-]c2ccc([O-])c(Sc3nc4ccccc4s3)c2)cc1 ZINC000003309142 194276088 /nfs/dbraw/zinc/27/60/88/194276088.db2.gz FUEVNEJLMRBKMI-UHFFFAOYSA-N -2 3 470.641 6.251 50 10 JKCAHL O=S(=O)([N-]c1cc(Sc2cccc3cccnc32)c([O-])c2ccccc12)c1ccc(Cl)cc1 ZINC000003656754 194353432 /nfs/dbraw/zinc/35/34/32/194353432.db2.gz IBNDEPGJQYIEJX-UHFFFAOYSA-N -2 3 493.009 6.699 50 10 JKCAHL CCOC(=O)c1c(C)sc(C(c2sc(C)c(C(=O)OCC)c2[O-])c2ccccc2)c1[O-] ZINC000012413790 521403568 /nfs/dbraw/zinc/40/35/68/521403568.db2.gz BFJZDIAOHCDEIM-UHFFFAOYSA-N -2 3 460.573 5.371 50 10 JKCAHL COC(=O)c1c(C)sc(C(c2sc(C)c(C(=O)OC)c2[O-])c2ccc(C(C)(C)C)cc2)c1[O-] ZINC000012372131 521756885 /nfs/dbraw/zinc/75/68/85/521756885.db2.gz FUIFOFCYPIBCCJ-UHFFFAOYSA-N -2 3 488.627 5.889 50 10 JKCAHL COC(=O)c1c(C)sc(C(c2cc(C)sc2C)c2sc(C)c(C(=O)OC)c2[O-])c1[O-] ZINC000012445314 521757320 /nfs/dbraw/zinc/75/73/20/521757320.db2.gz QKCSDBOTQZMEKQ-UHFFFAOYSA-N -2 3 466.602 5.269 50 10 JKCAHL COC(=O)c1c(C)sc(C(c2sc(C)c(C(=O)OC)c2[O-])c2ccc3ccccc3c2)c1[O-] ZINC000012372138 521757821 /nfs/dbraw/zinc/75/78/21/521757821.db2.gz HPAGLUNUASCGAR-UHFFFAOYSA-N -2 3 482.579 5.744 50 10 JKCAHL O=S(=O)([N-]c1cc(Sc2nc3ccccc3s2)c([O-])c2ccccc12)c1ccc(F)cc1 ZINC000000940623 553876382 /nfs/dbraw/zinc/87/63/82/553876382.db2.gz HYCYPBNLEBQUOV-UHFFFAOYSA-N -2 3 482.583 6.246 50 10 JKCAHL O=S(=O)([N-]c1ccc([O-])c(Sc2nc3ccccc3s2)c1)c1ccc(Br)cc1 ZINC000002184798 554081989 /nfs/dbraw/zinc/08/19/89/554081989.db2.gz TVCHSLIGBNYUIH-UHFFFAOYSA-N -2 3 493.429 5.716 50 10 JKCAHL COc1ccc(Sc2cc([N-]S(=O)(=O)c3ccc(OC)cc3)c3ccccc3c2[O-])cc1 ZINC000002856069 554382802 /nfs/dbraw/zinc/38/28/02/554382802.db2.gz ACTITQUTNZSZEG-UHFFFAOYSA-N -2 3 467.568 5.515 50 10 JKCAHL COc1ccc(S(=O)(=O)[N-]c2cc(Sc3nc4ccccc4o3)c([O-])c3ccccc23)cc1 ZINC000008834638 554732610 /nfs/dbraw/zinc/73/26/10/554732610.db2.gz MMFOUTMFKGWRAZ-UHFFFAOYSA-N -2 3 478.551 5.647 50 10 JKCAHL O=[N+]([O-])c1cccc(S(=O)(=O)[N-]c2cc(SCc3ccccc3)c([O-])c3ccccc23)c1 ZINC000008859982 554756571 /nfs/dbraw/zinc/75/65/71/554756571.db2.gz SMSUMPVKNCTGAG-UHFFFAOYSA-N -2 3 466.540 5.547 50 10 JKCAHL O=S(=O)([N-]c1ccc([O-])c(-c2c(O)ccc3ccccc32)c1)c1ccc(Br)cc1 ZINC000008871904 554767793 /nfs/dbraw/zinc/76/77/93/554767793.db2.gz OUGNEAMAVPNAPK-UHFFFAOYSA-N -2 3 470.344 5.481 50 10 JKCAHL Cc1ccc([N-]S(=O)(=O)c2ccc3c(c2)[C@@H]2C=CC[C@@H]2[C@H](c2ccc(C(=O)[O-])cc2)N3)cc1Cl ZINC000014166041 555718627 /nfs/dbraw/zinc/71/86/27/555718627.db2.gz QBVBLWYQYUIBEE-CZSZKKDXSA-N -2 3 495.000 5.974 50 10 JKCAHL Cc1[n-]n(-c2ccc(Cl)cc2)c(=O)c1C=Nc1ccc(S(=O)(=O)[N-]c2ccc(C)c(C)c2)cc1 ZINC000095471602 569723536 /nfs/dbraw/zinc/72/35/36/569723536.db2.gz INZZDOHJOSRKTA-IWIPYMOSSA-N -2 3 495.004 5.476 50 10 JKCAHL CC(C)n1[n-]c(=O)c2c1nc1c3ccc(O)c([O-])c3oc1c2-c1ccc(OCc2ccccn2)cc1 ZINC000095472741 569723709 /nfs/dbraw/zinc/72/37/09/569723709.db2.gz KWIBEIMIAPWXGG-UHFFFAOYSA-N -2 3 482.496 5.669 50 10 JKCAHL O=C1C[C@H](c2ccc(Cl)cc2Cl)c2c(c([O-])c(=O)c3c([O-])cc(-c4ccccc4)oc2-3)O1 ZINC000096114864 569733816 /nfs/dbraw/zinc/73/38/16/569733816.db2.gz UOPSCSVSQQJKGS-CQSZACIVSA-N -2 3 469.276 5.619 50 10 biogenic JKCAHL O=C1C[C@@H](c2ccc(Cl)cc2Cl)c2c(c([O-])c(=O)c3c([O-])cc(-c4ccccc4)oc2-3)O1 ZINC000096114863 569733830 /nfs/dbraw/zinc/73/38/30/569733830.db2.gz UOPSCSVSQQJKGS-AWEZNQCLSA-N -2 3 469.276 5.619 50 10 biogenic JKCAHL COC(=O)C[C@@H](c1ccc(OC(C)C)cc1)c1c(=O)c(O)c([O-])c2c([O-])cc(-c3ccccc3)oc1-2 ZINC000096222886 569739820 /nfs/dbraw/zinc/73/98/20/569739820.db2.gz WPOLLYDSBJBVKJ-IBGZPJMESA-N -2 3 490.508 5.059 50 10 biogenic JKCAHL Cc1[n-]n(-c2nc(-c3ccc(Br)cc3)cs2)c(=O)c1N=Nc1ccc([O-])cc1 ZINC000100506103 569763105 /nfs/dbraw/zinc/76/31/05/569763105.db2.gz QOYQMJIIRBDMDK-AWZKZOKMSA-N -2 3 456.325 5.153 50 10 JKCAHL COc1cccc([N-]S(=O)(=O)c2ccc3c(c2)[C@@H]2C=CC[C@H]2[C@@H](c2ccc(C(=O)[O-])cc2)N3)c1 ZINC000169294233 569868155 /nfs/dbraw/zinc/86/81/55/569868155.db2.gz SOAFFYNTNJRBTG-TZBSWOFLSA-N -2 3 476.554 5.021 50 10 JKCAHL Cc1[n-]n(-c2nc(-c3ccc(Br)cc3)cs2)c(=O)c1N=Nc1cccc([O-])c1 ZINC000252605373 570085526 /nfs/dbraw/zinc/08/55/26/570085526.db2.gz GJXYPAQFQVILJQ-KRWDZBQOSA-N -2 3 456.325 5.153 50 10 JKCAHL COC(=O)c1c(C)sc(C(c2sc(C)c(C(=O)OC)c2[O-])c2cccc(Cl)c2)c1[O-] ZINC000012372139 521757046 /nfs/dbraw/zinc/75/70/46/521757046.db2.gz ZSKZSUYBHQRUJO-UHFFFAOYSA-N -2 3 466.964 5.244 50 10 JKCAHL CCc1ccc(C(c2sc(C)c(C(=O)OC)c2[O-])c2sc(C)c(C(=O)OC)c2[O-])cc1 ZINC000012413255 523901887 /nfs/dbraw/zinc/90/18/87/523901887.db2.gz AVWLKJDWTGZUFQ-UHFFFAOYSA-N -2 3 460.573 5.153 50 10 JKCAHL Cc1ccc(S(=O)(=O)[N-]c2cc(C(C)C)c([O-])c(S(=O)(=O)c3ccc(C)cc3)c2C)cc1 ZINC000000948873 553880230 /nfs/dbraw/zinc/88/02/30/553880230.db2.gz WQHABDDTZWXXMA-UHFFFAOYSA-N -2 3 473.616 5.074 50 10 JKCAHL COc1cccc([N-]S(=O)(=O)c2ccc3c(c2)[C@@H]2C=CC[C@@H]2[C@@H](c2ccc(C(=O)[O-])cc2)N3)c1 ZINC000000972009 553887773 /nfs/dbraw/zinc/88/77/73/553887773.db2.gz SOAFFYNTNJRBTG-OTNCWRBYSA-N -2 3 476.554 5.021 50 10 JKCAHL O=S(=O)([N-]c1cc(Sc2cccc3cccnc32)c([O-])c2ccccc12)c1ccc(F)cc1 ZINC000002685365 554282750 /nfs/dbraw/zinc/28/27/50/554282750.db2.gz HLVJWPTZQDKJQP-UHFFFAOYSA-N -2 3 476.554 6.185 50 10 aggregator JKCAHL Cc1[n-]n(-c2ccc(C)cc2C)c(=O)c1C=Nc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1 ZINC000006065429 554500930 /nfs/dbraw/zinc/50/09/30/554500930.db2.gz YWFDIVHUPYKBDE-HZHRSRAPSA-N -2 3 495.004 5.476 50 10 JKCAHL Cc1[n-]n(-c2ccc(C)cc2C)c(=O)c1C=Nc1ccc(S(=O)(=O)[N-]c2ccc(C)c(C)c2)cc1 ZINC000006065442 554501334 /nfs/dbraw/zinc/50/13/34/554501334.db2.gz TWEVKQQOYPVUFN-PCLIKHOPSA-N -2 3 488.613 5.440 50 10 JKCAHL Cc1cc(C)c(S(=O)(=O)[N-]c2ccc([N-]S(=O)(=O)c3cc(C)c(C)cc3C)cc2)cc1C ZINC000008439198 554590650 /nfs/dbraw/zinc/59/06/50/554590650.db2.gz BNLMZYAWYZYVJD-UHFFFAOYSA-N -2 3 472.632 5.139 50 10 JKCAHL Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc([O-])c(Sc2nc3ccccc3s2)c1 ZINC000008859956 554756362 /nfs/dbraw/zinc/75/63/62/554756362.db2.gz MMLXVXAUESSNDC-UHFFFAOYSA-N -2 3 473.557 5.171 50 10 JKCAHL Cc1cc([O-])c(Sc2nc3ccccc3s2)cc1[N-]S(=O)(=O)c1ccc(Cl)cc1 ZINC000008870312 554764937 /nfs/dbraw/zinc/76/49/37/554764937.db2.gz VQIBURJKSVKGJE-UHFFFAOYSA-N -2 3 463.005 5.916 50 10 JKCAHL Cc1cc(C)c(S(=O)(=O)[N-]c2cc(Sc3nc4ccccc4s3)c([O-])cc2C)c(C)c1 ZINC000008870357 554765166 /nfs/dbraw/zinc/76/51/66/554765166.db2.gz KMVAOCIXKBUYAU-UHFFFAOYSA-N -2 3 470.641 6.188 50 10 JKCAHL O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)[N-]c2ccc([O-])c(-c3c(O)ccc4ccccc43)c2)c1 ZINC000008871905 554767857 /nfs/dbraw/zinc/76/78/57/554767857.db2.gz HABVRXOSNACLHX-UHFFFAOYSA-N -2 3 470.890 5.280 50 10 JKCAHL CC(C)(C)c1ccc(S(=O)(=O)[N-]c2cc(-c3c(O)ccc4ccccc43)c([O-])c3ccccc23)cc1 ZINC000008871907 554767862 /nfs/dbraw/zinc/76/78/62/554767862.db2.gz GLTNLWSFAVALCC-UHFFFAOYSA-N -2 3 497.616 7.170 50 10 JKCAHL O=C1[C@H]2C(=C([O-])N1c1ccc(Cl)cc1)ON(c1ccccc1)[C@@H]2c1cc(Cl)cc(Cl)c1[O-] ZINC000013805206 555623021 /nfs/dbraw/zinc/62/30/21/555623021.db2.gz NGSZVKITUOELLM-SFHLNBCPSA-N -2 3 489.742 5.404 50 10 JKCAHL O=C1[C@H]2C(=C([O-])N1c1cccc(Cl)c1)ON(c1ccccc1)[C@@H]2c1cc(Cl)cc(Cl)c1[O-] ZINC000013810888 555626538 /nfs/dbraw/zinc/62/65/38/555626538.db2.gz DWROTSDKPAMJAG-SFHLNBCPSA-N -2 3 489.742 5.404 50 10 JKCAHL CC(C)n1[n-]c(=O)c2c1nc1c3ccc(O)c([O-])c3oc1c2-c1ccc(Br)cc1 ZINC000095480004 569724594 /nfs/dbraw/zinc/72/45/94/569724594.db2.gz AHTFGFBMALIJSD-UHFFFAOYSA-N -2 3 454.280 5.458 50 10 JKCAHL Cc1[n-]n(-c2nc(-c3ccc(Br)cc3)cs2)c(=O)c1N=Nc1cccc([O-])c1 ZINC000100505525 569763122 /nfs/dbraw/zinc/76/31/22/569763122.db2.gz GJXYPAQFQVILJQ-DUPNKOKHSA-N -2 3 456.325 5.153 50 10 JKCAHL COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(OCc4ccccc4)cc3)C2=O)cc(Cl)c1[O-] ZINC000038161190 569799619 /nfs/dbraw/zinc/79/96/19/569799619.db2.gz TUAIHLIIKYDFBE-ODLFYWEKSA-N -2 3 478.888 5.140 50 10 JKCAHL CCOc1ccccc1N1C(=O)[C@@H]2C(=C1[O-])ON(c1ccccc1)[C@H]2c1cc(Cl)cc(Cl)c1[O-] ZINC000102759460 569821501 /nfs/dbraw/zinc/82/15/01/569821501.db2.gz PROHNLRRZLTDRT-QNWVGRARSA-N -2 3 499.350 5.149 50 10 JKCAHL O=C1[C@@H]2C(=C([O-])N1c1ccc(Cl)cc1)ON(c1ccccc1)[C@H]2c1cc(Cl)cc(Cl)c1[O-] ZINC000102761842 569822316 /nfs/dbraw/zinc/82/23/16/569822316.db2.gz NGSZVKITUOELLM-IRFCIJBXSA-N -2 3 489.742 5.404 50 10 JKCAHL CCOc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2cc(Cl)cc(Cl)c2[O-])cc1 ZINC000102762416 569822567 /nfs/dbraw/zinc/82/25/67/569822567.db2.gz MKHNEAQWPHFKIP-QNWVGRARSA-N -2 3 499.350 5.149 50 10 JKCAHL CCOc1ccc(S(=O)(=O)[N-]c2ccc([O-])c(Sc3nc4ccccc4s3)c2)cc1 ZINC000003768202 194360358 /nfs/dbraw/zinc/36/03/58/194360358.db2.gz CNDBIVFDKDPBQB-UHFFFAOYSA-N -2 3 458.586 5.353 50 10 JKCAHL CCOC(=O)c1c(C)sc(C(c2sc(C)c(C(=O)OCC)c2[O-])c2cccc(F)c2)c1[O-] ZINC000012413788 521403672 /nfs/dbraw/zinc/40/36/72/521403672.db2.gz DSOLKDUFKZVITQ-UHFFFAOYSA-N -2 3 478.563 5.510 50 10 JKCAHL CCOC(=O)c1c(C)sc(C(c2ccsc2)c2sc(C)c(C(=O)OCC)c2[O-])c1[O-] ZINC000012413796 521404236 /nfs/dbraw/zinc/40/42/36/521404236.db2.gz BHLDUKFJXATUGT-UHFFFAOYSA-N -2 3 466.602 5.433 50 10 JKCAHL CCOC(=O)c1c(C)sc(C(c2sccc2C)c2sc(C)c(C(=O)OCC)c2[O-])c1[O-] ZINC000012413784 521405178 /nfs/dbraw/zinc/40/51/78/521405178.db2.gz IFALLTATXHSQOJ-UHFFFAOYSA-N -2 3 480.629 5.741 50 10 JKCAHL COc1cccc([N-]S(=O)(=O)c2ccc3c(c2)[C@@H]2C=CC[C@H]2[C@H](c2ccc(C(=O)[O-])cc2)N3)c1 ZINC000006088773 526210505 /nfs/dbraw/zinc/21/05/05/526210505.db2.gz SOAFFYNTNJRBTG-RQTOMXEWSA-N -2 3 476.554 5.021 50 10 JKCAHL O=C([O-])c1ccc([N-]S(=O)(=O)c2ccc3c(c2)[C@@H]2C=CC[C@@H]2[C@H](c2ccccc2F)N3)cc1 ZINC000006103604 526379535 /nfs/dbraw/zinc/37/95/35/526379535.db2.gz CTTOGPAAVKCXEG-YDIMBITNSA-N -2 3 464.518 5.151 50 10 JKCAHL O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)[N-]c2ccc([O-])c(Sc3nc4ccccc4s3)c2)c1 ZINC000006142733 527355839 /nfs/dbraw/zinc/35/58/39/527355839.db2.gz ULZNGRYZWVUFSL-UHFFFAOYSA-N -2 3 493.975 5.516 50 10 JKCAHL Cc1ccc(S(=O)(=O)[N-]c2ccc([N-]S(=O)(=O)c3ccc(C)cc3C)c3ccccc23)c(C)c1 ZINC000000834451 553791543 /nfs/dbraw/zinc/79/15/43/553791543.db2.gz COCYASRFHSSIIH-UHFFFAOYSA-N -2 3 494.638 5.675 50 10 JKCAHL O=S(=O)([N-]c1ccc([O-])c(Sc2nc3ccccc3s2)c1)c1cccc2ccccc21 ZINC000000950309 553880789 /nfs/dbraw/zinc/88/07/89/553880789.db2.gz IPPOOQHKZOXIIR-UHFFFAOYSA-N -2 3 464.593 6.107 50 10 JKCAHL S=C([N-]N=c1nc(-c2ccccc2)c2cc(Br)ccc2[n-]1)Nc1ccccc1 ZINC000002292026 554136214 /nfs/dbraw/zinc/13/62/14/554136214.db2.gz BTRFKZOPRYEQOB-UHFFFAOYSA-N -2 3 450.365 5.373 50 10 JKCAHL O=S(=O)([N-]c1cc(-c2c(O)ccc3ccccc32)c([O-])c2ccccc12)c1cccc2ccccc21 ZINC000002841314 554373067 /nfs/dbraw/zinc/37/30/67/554373067.db2.gz JAJATDYHWUEIKO-UHFFFAOYSA-N -2 3 491.568 7.025 50 10 JKCAHL O=S(=O)([N-]c1ccc([O-])c(Sc2nc3ccccc3s2)c1)c1cccc2cccnc21 ZINC000002856796 554383473 /nfs/dbraw/zinc/38/34/73/554383473.db2.gz SCJRVKWKLBUINX-UHFFFAOYSA-N -2 3 465.581 5.502 50 10 JKCAHL Cc1[n-]n(-c2ccc(C)c(C)c2)c(=O)c1C=Nc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1 ZINC000006198462 554519533 /nfs/dbraw/zinc/51/95/33/554519533.db2.gz KZGXJRKJTIIQSR-BUVRLJJBSA-N -2 3 495.004 5.476 50 10 JKCAHL C[C@@H](Sc1cc([N-]S(=O)(=O)c2ccc3ccccc3c2)c2ccccc2c1[O-])C(=O)[O-] ZINC000008870801 554765577 /nfs/dbraw/zinc/76/55/77/554765577.db2.gz ZITWNKUNXRCDPW-CQSZACIVSA-N -3 3 453.541 5.065 50 10 JKCAHL Cc1ccc(Sc2cc([N-]S(=O)(=O)c3ccc(Cl)cc3)c3ccccc3c2[O-])cc1 ZINC000008974173 554845600 /nfs/dbraw/zinc/84/56/00/554845600.db2.gz DRAKQXYVTUXDED-UHFFFAOYSA-N -2 3 455.988 6.459 50 10 JKCAHL O=C1[C@H]2C(=C([O-])N1c1ccc(Cl)cc1)ON(c1ccccc1)[C@H]2c1cc(Cl)cc(Cl)c1[O-] ZINC000013805209 555623036 /nfs/dbraw/zinc/62/30/36/555623036.db2.gz NGSZVKITUOELLM-SVFBPWRDSA-N -2 3 489.742 5.404 50 10 JKCAHL Cc1ccc(C)c([N-]S(=O)(=O)c2ccc3c(c2)[C@@H]2C=CC[C@@H]2[C@H](c2ccc(C(=O)[O-])cc2)N3)c1 ZINC000014166007 555718681 /nfs/dbraw/zinc/71/86/81/555718681.db2.gz DEJADAAAWGTQCI-UFPGJGBJSA-N -2 3 474.582 5.629 50 10 JKCAHL O=S(=O)([N-]c1ccc([N-]S(=O)(=O)c2ccccc2)c2c1C1CCC2CC1)c1ccccc1 ZINC000071404337 569697036 /nfs/dbraw/zinc/69/70/36/569697036.db2.gz MQQHJBCCQVEVOJ-UHFFFAOYSA-N -2 3 468.600 5.043 50 10 JKCAHL C[C@@H]1CN(Cc2cc(Cl)c3cccnc3c2[O-])[C@@H](C)CN1Cc1cc(Cl)c2cccnc2c1[O-] ZINC000071766954 569697312 /nfs/dbraw/zinc/69/73/12/569697312.db2.gz BPEHVQPLTYYOFZ-IYBDPMFKSA-N -2 3 497.426 5.596 50 10 JKCAHL Cc1[n-]n(-c2ccc(Cl)cc2)c(=O)c1C=Nc1ccc(S(=O)(=O)[N-]c2ccccc2C)cc1 ZINC000095470936 569723281 /nfs/dbraw/zinc/72/32/81/569723281.db2.gz YWWHXXLAMIZTPY-JCMHNJIXSA-N -2 3 480.977 5.168 50 10 JKCAHL CC(C)n1[n-]c(=O)c2c1nc1c3ccc(O)c([O-])c3oc1c2-c1cc2c(c(Cl)c1)OCO2 ZINC000095477206 569724320 /nfs/dbraw/zinc/72/43/20/569724320.db2.gz CAHMXNRBHLDBGP-UHFFFAOYSA-N -2 3 453.838 5.078 50 10 JKCAHL CC(C)n1[n-]c(=O)c2c1nc1c3ccc(O)c([O-])c3oc1c2-c1ccc(OCCc2ccccc2)cc1 ZINC000095477676 569724355 /nfs/dbraw/zinc/72/43/55/569724355.db2.gz FOBVTVJKVLRXTN-UHFFFAOYSA-N -2 3 495.535 6.317 50 10 JKCAHL COC(=O)C[C@H](c1ccc(OC(C)C)cc1)c1c(=O)c(O)c([O-])c2c([O-])cc(-c3ccccc3)oc1-2 ZINC000096222884 569739806 /nfs/dbraw/zinc/73/98/06/569739806.db2.gz WPOLLYDSBJBVKJ-LJQANCHMSA-N -2 3 490.508 5.059 50 10 biogenic JKCAHL Cc1[n-]n(-c2nc(-c3ccc(Br)cc3)cs2)c(=O)c1N=Nc1cccc([O-])c1 ZINC000100505529 569763066 /nfs/dbraw/zinc/76/30/66/569763066.db2.gz GJXYPAQFQVILJQ-AWZKZOKMSA-N -2 3 456.325 5.153 50 10 JKCAHL O=C1[N-]C(=S)N(c2ccc(Cl)cc2Cl)C(=O)C1=Cc1cc(Br)ccc1[O-] ZINC000038167780 569799721 /nfs/dbraw/zinc/79/97/21/569799721.db2.gz ZKKIAWLNFSLQAM-WDZFZDKYSA-N -2 3 472.147 5.133 50 10 JKCAHL O=C1[C@@H]2C(=C([O-])N1c1cccc(Cl)c1)ON(c1ccccc1)[C@@H]2c1cc(Cl)cc(Cl)c1[O-] ZINC000137950939 569865588 /nfs/dbraw/zinc/86/55/88/569865588.db2.gz DWROTSDKPAMJAG-QKNQBKEWSA-N -2 3 489.742 5.404 50 10 JKCAHL Cc1ccc([N-]S(=O)(=O)c2ccc3c(c2)[C@@H]2C=CC[C@H]2[C@@H](c2ccc(C(=O)[O-])cc2)N3)cc1C ZINC000226908439 570039311 /nfs/dbraw/zinc/03/93/11/570039311.db2.gz XCBONKHCCRJMNW-JQYIIUTOSA-N -2 3 474.582 5.629 50 10 JKCAHL Cc1[n-]n(-c2nc(-c3ccc(Br)cc3)cs2)c(=O)c1N=Nc1cccc([O-])c1 ZINC000252605374 570085508 /nfs/dbraw/zinc/08/55/08/570085508.db2.gz GJXYPAQFQVILJQ-QGZVFWFLSA-N -2 3 456.325 5.153 50 10 JKCAHL Cc1[n-]n(-c2cccc(Cl)c2)c(=O)c1C=Nc1ccc(S(=O)(=O)[N-]c2ccc(C)cc2)cc1 ZINC000001421587 194117881 /nfs/dbraw/zinc/11/78/81/194117881.db2.gz YJOPZLWVRWNPTM-HZHRSRAPSA-N -2 3 480.977 5.168 50 10 JKCAHL Cc1ccc(Sc2cc([N-]S(=O)(=O)c3ccc4ccccc4c3)c3ccccc3c2[O-])cc1 ZINC000001795809 194141827 /nfs/dbraw/zinc/14/18/27/194141827.db2.gz GBTZAOQZCRLXGL-UHFFFAOYSA-N -2 3 471.603 6.959 50 10 JKCAHL Cc1ccc(Sc2cc([N-]S(=O)(=O)c3ccc(C(C)(C)C)cc3)c3ccccc3c2[O-])cc1 ZINC000001795807 194141973 /nfs/dbraw/zinc/14/19/73/194141973.db2.gz CRMYRVDJPYKTKF-UHFFFAOYSA-N -2 3 477.651 7.103 50 10 JKCAHL Cc1ccc(C)c(S(=O)(=O)[N-]c2cc(-c3c(O)ccc4ccccc43)c([O-])c3ccccc23)c1 ZINC000002954543 194178949 /nfs/dbraw/zinc/17/89/49/194178949.db2.gz QPWDMJHZGHVYAU-UHFFFAOYSA-N -2 3 469.562 6.489 50 10 JKCAHL O=S(=O)([N-]c1cc(-c2c(O)ccc3ccccc32)c([O-])c2ccccc12)c1ccc(F)cc1 ZINC000002954928 194179032 /nfs/dbraw/zinc/17/90/32/194179032.db2.gz QMHOADREOBOGDA-UHFFFAOYSA-N -2 3 459.498 6.011 50 10 JKCAHL CCOc1ccc(S(=O)(=O)[N-]c2cc(Sc3ccc(C)cc3)c([O-])c3ccccc23)cc1 ZINC000003368366 194304497 /nfs/dbraw/zinc/30/44/97/194304497.db2.gz SSNAWMZSWKDYCA-UHFFFAOYSA-N -2 3 465.596 6.205 50 10 JKCAHL CCc1ccc(S(=O)(=O)[N-]c2ccc([N-]S(=O)(=O)c3ccc(CC)cc3)c3ccccc23)cc1 ZINC000003368457 194304571 /nfs/dbraw/zinc/30/45/71/194304571.db2.gz GPROAIHZIYJPGC-UHFFFAOYSA-N -2 3 494.638 5.566 50 10 JKCAHL Cc1[n-]n(-c2ccc(Cl)cc2)c(=O)c1C=Nc1ccc(S(=O)(=O)[N-]c2cccc(C)c2)cc1 ZINC000016349755 520895045 /nfs/dbraw/zinc/89/50/45/520895045.db2.gz UETJZXCKWPWXPP-HAHDFKILSA-N -2 3 480.977 5.168 50 10 JKCAHL CCOC(=O)c1c(C)sc(C(c2sc(C)c(C(=O)OCC)c2[O-])c2ccccc2OC)c1[O-] ZINC000012413792 521403648 /nfs/dbraw/zinc/40/36/48/521403648.db2.gz XEOVNIVOPQBNJA-UHFFFAOYSA-N -2 3 490.599 5.380 50 10 JKCAHL Cc1cc(S(=O)(=O)[N-]c2ccc([O-])c(Sc3nc4ccccc4s3)c2)ccc1Cl ZINC000002184810 554082035 /nfs/dbraw/zinc/08/20/35/554082035.db2.gz YFGDFURNAZJIEL-UHFFFAOYSA-N -2 3 463.005 5.916 50 10 JKCAHL C[C@H](Sc1cc([N-]S(=O)(=O)c2ccc3ccccc3c2)c2ccccc2c1[O-])C(=O)[O-] ZINC000008870800 554765615 /nfs/dbraw/zinc/76/56/15/554765615.db2.gz ZITWNKUNXRCDPW-AWEZNQCLSA-N -3 3 453.541 5.065 50 10 JKCAHL Cc1cc([O-])c(Sc2nc3ccccc3s2)cc1[N-]S(=O)(=O)c1ccc(C(C)(C)C)cc1 ZINC000008871866 554767759 /nfs/dbraw/zinc/76/77/59/554767759.db2.gz PENKOYQOHORBEH-UHFFFAOYSA-N -2 3 484.668 6.560 50 10 JKCAHL CC(C)n1[n-]c(=O)c2c1nc1c3ccc(O)c([O-])c3oc1c2-c1coc2ccc(Cl)cc2c1=O ZINC000085877625 569716088 /nfs/dbraw/zinc/71/60/88/569716088.db2.gz QVYHOFOSZABJST-UHFFFAOYSA-N -2 3 477.860 5.043 50 10 biogenic JKCAHL O=c1[nH]n(C2CCCCC2)c2nc3c4ccc(O)c([O-])c4oc3c(-c3ccc([O-])c(Cl)c3)c12 ZINC000095472334 569723752 /nfs/dbraw/zinc/72/37/52/569723752.db2.gz SDPPTJBGONNDCS-UHFFFAOYSA-N -2 3 465.893 5.979 50 10 JKCAHL O=c1[nH]n(C2CCCCCCC2)c2nc3c4ccc(O)c([O-])c4oc3c(-c3ccc([O-])c(Cl)c3)c12 ZINC000095474224 569724069 /nfs/dbraw/zinc/72/40/69/569724069.db2.gz RBYARSDXELZDTA-UHFFFAOYSA-N -2 3 493.947 6.759 50 10 JKCAHL Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1C=Nc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1 ZINC000105684109 569853291 /nfs/dbraw/zinc/85/32/91/569853291.db2.gz RAPCSHOPEAUNAS-HAHDFKILSA-N -2 3 480.977 5.168 50 10 JKCAHL Cc1ccc([N-]S(=O)(=O)c2ccc3c(c2)[C@@H]2C=CC[C@@H]2[C@@H](c2ccc(C(=O)[O-])cc2)N3)cc1C ZINC000107173395 569856268 /nfs/dbraw/zinc/85/62/68/569856268.db2.gz XCBONKHCCRJMNW-MVERNJQCSA-N -2 3 474.582 5.629 50 10 JKCAHL CCOc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2cc(Cl)cc(Cl)c2[O-])cc1 ZINC000230041143 570043883 /nfs/dbraw/zinc/04/38/83/570043883.db2.gz MKHNEAQWPHFKIP-QZNHQXDQSA-N -2 3 499.350 5.149 50 10 JKCAHL CCOc1ccccc1N1C(=O)[C@H]2C(=C1[O-])ON(c1ccccc1)[C@@H]2c1cc(Cl)cc(Cl)c1[O-] ZINC000245327713 570065345 /nfs/dbraw/zinc/06/53/45/570065345.db2.gz PROHNLRRZLTDRT-MQSCRBSSSA-N -2 3 499.350 5.149 50 10 JKCAHL Cc1cc(C)c(S(=O)(=O)[N-]c2ccc([O-])c(Sc3nc4ccccc4s3)c2)c(C)c1 ZINC000003656750 194353509 /nfs/dbraw/zinc/35/35/09/194353509.db2.gz BNQNPZGSCGMZSZ-UHFFFAOYSA-N -2 3 456.614 5.879 50 10 JKCAHL Cc1[n-]n(-c2ccc(Cl)cc2)c(=O)c1C=Nc1ccc(S(=O)(=O)[N-]c2ccc(C)cc2)cc1 ZINC000016293238 520894402 /nfs/dbraw/zinc/89/44/02/520894402.db2.gz NGDCVBRKDCVFFH-HAHDFKILSA-N -2 3 480.977 5.168 50 10 JKCAHL COC(=O)c1c(C)sc(C(c2sc(C)c(C(=O)OC)c2[O-])c2c(F)cccc2Cl)c1[O-] ZINC000012372127 521758055 /nfs/dbraw/zinc/75/80/55/521758055.db2.gz VZXKMZUYNCMICX-UHFFFAOYSA-N -2 3 484.954 5.384 50 10 JKCAHL Cc1ccc(S(=O)(=O)[N-]c2cc(Sc3nc4ccccc4s3)c([O-])c3ccccc23)cc1 ZINC000001896466 554001718 /nfs/dbraw/zinc/00/17/18/554001718.db2.gz LHDQFMROQNZOBB-UHFFFAOYSA-N -2 3 478.620 6.416 50 10 JKCAHL COc1ccc(OC)c(S(=O)(=O)[N-]c2cc(Sc3ccccc3)c([O-])c3ccccc23)c1 ZINC000002685407 554282676 /nfs/dbraw/zinc/28/26/76/554282676.db2.gz XRWVMQMLFIRWMU-UHFFFAOYSA-N -2 3 467.568 5.515 50 10 JKCAHL O=S(=O)([N-]c1cc(SCc2ccccc2)c([O-])c2ccccc12)c1ccc(Cl)cc1 ZINC000008859976 554756374 /nfs/dbraw/zinc/75/63/74/554756374.db2.gz JOBOUHZRPDYTED-UHFFFAOYSA-N -2 3 455.988 6.292 50 10 JKCAHL O=[N+]([O-])c1cccc(S(=O)(=O)[N-]c2cc(-c3c(O)ccc4ccccc43)c([O-])c3ccccc23)c1 ZINC000008871912 554767840 /nfs/dbraw/zinc/76/78/40/554767840.db2.gz YYMPGROLZMJWSX-UHFFFAOYSA-N -2 3 486.505 5.780 50 10 JKCAHL COc1cc([C@@H](Nc2ccccn2)c2cc(Cl)c3cccnc3c2[O-])cc(Br)c1[O-] ZINC000019849908 555510854 /nfs/dbraw/zinc/51/08/54/555510854.db2.gz WSPTWHGPLHCGCH-LJQANCHMSA-N -2 3 486.753 5.667 50 10 JKCAHL O=C1[C@H]2C(=C([O-])N1c1cccc(Cl)c1)ON(c1ccccc1)[C@H]2c1cc(Cl)cc(Cl)c1[O-] ZINC000013810889 555626495 /nfs/dbraw/zinc/62/64/95/555626495.db2.gz DWROTSDKPAMJAG-SVFBPWRDSA-N -2 3 489.742 5.404 50 10 JKCAHL Cc1[n-]n(-c2cccc(Cl)c2)c(=O)c1C=Nc1ccc(S(=O)(=O)[N-]c2ccccc2C)cc1 ZINC000020073521 555628230 /nfs/dbraw/zinc/62/82/30/555628230.db2.gz YFRKKKZKGIGVDN-PXLXIMEGSA-N -2 3 480.977 5.168 50 10 JKCAHL O=C([O-])c1ccc([N-]S(=O)(=O)c2ccc3c(c2)[C@@H]2C=CC[C@@H]2[C@H](c2ccc(Cl)cc2)N3)cc1 ZINC000014166026 555718732 /nfs/dbraw/zinc/71/87/32/555718732.db2.gz MKHLHZXTUGWPHE-DPLHUUCSSA-N -2 3 480.973 5.666 50 10 JKCAHL CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(OCc4ccccc4)cc3)C2=O)cc(Cl)c1[O-] ZINC000015837649 556021365 /nfs/dbraw/zinc/02/13/65/556021365.db2.gz YWRRKPARIFOTMB-UDWIEESQSA-N -2 3 492.915 5.530 50 10 JKCAHL CC(C)(C)c1ccc(S(=O)(=O)[N-]c2cc(SCc3ccco3)c([O-])c3ccccc23)cc1 ZINC000008439350 562939329 /nfs/dbraw/zinc/93/93/29/562939329.db2.gz VHPCHTHTJREVSG-UHFFFAOYSA-N -2 3 467.612 6.529 50 10 JKCAHL C[C@@H]1CN(Cc2cc(Cl)c3cccnc3c2[O-])[C@H](C)CN1Cc1cc(Cl)c2cccnc2c1[O-] ZINC000071766953 569697363 /nfs/dbraw/zinc/69/73/63/569697363.db2.gz BPEHVQPLTYYOFZ-HZPDHXFCSA-N -2 3 497.426 5.596 50 10 JKCAHL Cc1[n-]n(-c2nc(-c3ccc(Br)cc3)cs2)c(=O)c1N=Nc1ccc([O-])cc1 ZINC000100506100 569763109 /nfs/dbraw/zinc/76/31/09/569763109.db2.gz QOYQMJIIRBDMDK-DUPNKOKHSA-N -2 3 456.325 5.153 50 10 JKCAHL CCOc1ccccc1N1C(=O)[C@H]2C(=C1[O-])ON(c1ccccc1)[C@H]2c1cc(Cl)cc(Cl)c1[O-] ZINC000102759463 569821585 /nfs/dbraw/zinc/82/15/85/569821585.db2.gz PROHNLRRZLTDRT-FUPPJEDESA-N -2 3 499.350 5.149 50 10 JKCAHL Cc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2cc(Cl)cc(Cl)c2[O-])c(C)c1 ZINC000102762147 569822245 /nfs/dbraw/zinc/82/22/45/569822245.db2.gz CBAPORZLOWXHFY-QNWVGRARSA-N -2 3 483.351 5.367 50 10 JKCAHL C[C@H]1CN(Cc2cc(Cl)c3cccnc3c2[O-])[C@@H](C)CN1Cc1cc(Cl)c2cccnc2c1[O-] ZINC000215968686 569877791 /nfs/dbraw/zinc/87/77/91/569877791.db2.gz BPEHVQPLTYYOFZ-HOTGVXAUSA-N -2 3 497.426 5.596 50 10 JKCAHL Cc1[n-]n(-c2ccc(C)c(C)c2)c(=O)c1C=Nc1ccc(S(=O)(=O)[N-]c2ccccc2C)cc1 ZINC000001052051 194010369 /nfs/dbraw/zinc/01/03/69/194010369.db2.gz MNBSQJFMUFSHGX-LFVJCYFKSA-N -2 3 474.586 5.131 50 10 JKCAHL Cc1[n-]n(-c2cccc(Cl)c2)c(=O)c1C=Nc1ccc(S(=O)(=O)[N-]c2cccc(C)c2)cc1 ZINC000001421589 194117988 /nfs/dbraw/zinc/11/79/88/194117988.db2.gz GSZMFZRNWVIFNH-HZHRSRAPSA-N -2 3 480.977 5.168 50 10 JKCAHL CCOc1ccc([N-]S(=O)(=O)c2ccc3c(c2)[C@@H]2C=CC[C@@H]2[C@H](c2ccc(C(=O)[O-])cc2)N3)cc1 ZINC000004647408 194393253 /nfs/dbraw/zinc/39/32/53/194393253.db2.gz MWEYHDKJOXNCAC-UMFSSWHCSA-N -2 3 490.581 5.411 50 10 JKCAHL CCOC(=O)c1c(C)sc(C(c2cccs2)c2sc(C)c(C(=O)OCC)c2[O-])c1[O-] ZINC000012413794 521404404 /nfs/dbraw/zinc/40/44/04/521404404.db2.gz KXCMYLDOIHUODP-UHFFFAOYSA-N -2 3 466.602 5.433 50 10 JKCAHL COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(OCc4ccccc4)cc3)C2=O)cc(Cl)c1[O-] ZINC000015836809 521946542 /nfs/dbraw/zinc/94/65/42/521946542.db2.gz TUAIHLIIKYDFBE-YBFXNURJSA-N -2 3 478.888 5.140 50 10 JKCAHL Cc1ccc([N-]S(=O)(=O)c2ccc3c(c2)[C@@H]2C=CC[C@@H]2[C@H](c2ccc(C(=O)[O-])cc2)N3)cc1C ZINC000036056886 525304818 /nfs/dbraw/zinc/30/48/18/525304818.db2.gz XCBONKHCCRJMNW-UMFSSWHCSA-N -2 3 474.582 5.629 50 10 JKCAHL O=C([O-])c1ccc([N-]S(=O)(=O)c2ccc3c(c2)[C@@H]2C=CC[C@@H]2[C@@H](c2ccccc2F)N3)cc1 ZINC000043773498 526379455 /nfs/dbraw/zinc/37/94/55/526379455.db2.gz CTTOGPAAVKCXEG-IMWIBFENSA-N -2 3 464.518 5.151 50 10 JKCAHL COc1ccc(S(=O)(=O)[N-]c2cc(Sc3ccc(C)cc3)c([O-])c3ccccc23)cc1 ZINC000000944520 553878679 /nfs/dbraw/zinc/87/86/79/553878679.db2.gz AYJXMDPHHHLWJD-UHFFFAOYSA-N -2 3 451.569 5.814 50 10 JKCAHL COc1ccc(S(=O)(=O)[N-]c2cc(Sc3cccc4cccnc43)c([O-])c3ccccc23)cc1 ZINC000002685385 554282732 /nfs/dbraw/zinc/28/27/32/554282732.db2.gz SBNNJXVXPSWMND-UHFFFAOYSA-N -2 3 488.590 6.054 50 10 JKCAHL Cc1ccc(S(=O)(=O)[N-]c2c(C)cc([O-])c(Sc3nc4ccccc4s3)c2C)cc1 ZINC000002979534 554417250 /nfs/dbraw/zinc/41/72/50/554417250.db2.gz MNUPDYVSRDTGOH-UHFFFAOYSA-N -2 3 456.614 5.879 50 10 JKCAHL Cc1ccc(NC(=O)C2=Cc3ccccc3C(=NNc3cc(S(=O)(=O)[O-])ccc3[O-])C2=O)c(C)c1 ZINC000004974300 554484431 /nfs/dbraw/zinc/48/44/31/554484431.db2.gz LZBFYQQOKGIGIS-BYYHNAKLSA-N -2 3 491.525 5.782 50 10 JKCAHL Cc1[n-]n(-c2ccc(C)cc2C)c(=O)c1C=Nc1ccc(S(=O)(=O)[N-]c2ccccc2C)cc1 ZINC000006065438 554501394 /nfs/dbraw/zinc/50/13/94/554501394.db2.gz UTNYLHGGMUGRQB-XQNSMLJCSA-N -2 3 474.586 5.131 50 10 JKCAHL COc1ccc(S(=O)(=O)[N-]c2cc(Sc3nc4ccccc4s3)c([O-])c3ccccc23)cc1 ZINC000008439083 554590445 /nfs/dbraw/zinc/59/04/45/554590445.db2.gz CIOFDASYRHJRTN-UHFFFAOYSA-N -2 3 494.619 6.116 50 10 JKCAHL COc1ccc(S(=O)(=O)[N-]c2cc(SCc3ccccc3)c([O-])c3ccccc23)cc1[N+](=O)[O-] ZINC000008859980 554756339 /nfs/dbraw/zinc/75/63/39/554756339.db2.gz SABYGYBMPSEGNZ-UHFFFAOYSA-N -2 3 496.566 5.555 50 10 JKCAHL O=C([O-])CCSc1cc([N-]S(=O)(=O)c2ccc3ccccc3c2)c2ccccc2c1[O-] ZINC000008870799 554765675 /nfs/dbraw/zinc/76/56/75/554765675.db2.gz CEXOZTDCFRDYOU-UHFFFAOYSA-N -3 3 453.541 5.066 50 10 JKCAHL CCc1ccc(S(=O)(=O)[N-]c2cc(-c3c(O)ccc4ccccc43)c([O-])c3ccccc23)cc1 ZINC000008871910 554767897 /nfs/dbraw/zinc/76/78/97/554767897.db2.gz AEFDQOZSDOVHPZ-UHFFFAOYSA-N -2 3 469.562 6.434 50 10 JKCAHL Cc1[n-]n(-c2cccc(Cl)c2)c(=O)c1C=Nc1ccc(S(=O)(=O)[N-]c2ccc(C)c(C)c2)cc1 ZINC000020073524 555628249 /nfs/dbraw/zinc/62/82/49/555628249.db2.gz YMEFESPWCTXYTB-BUVRLJJBSA-N -2 3 495.004 5.476 50 10 JKCAHL O=C([O-])c1ccc([C@@H]2Nc3ccc(S(=O)(=O)[N-]c4ccc(F)cc4)cc3[C@@H]3C=CC[C@@H]32)cc1 ZINC000014166000 555718691 /nfs/dbraw/zinc/71/86/91/555718691.db2.gz BJRUZKFQSVVMNX-DPLHUUCSSA-N -2 3 464.518 5.151 50 10 JKCAHL Cc1ccc(Cl)cc1[N-]S(=O)(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc(C(=O)[O-])cc1)N2 ZINC000014166034 555718744 /nfs/dbraw/zinc/71/87/44/555718744.db2.gz VCDDGTSHJBIEQC-CZSZKKDXSA-N -2 3 495.000 5.974 50 10 JKCAHL O=C([O-])c1ccc([C@@H]2Nc3ccc(S(=O)(=O)[N-]c4cccc5ccccc54)cc3[C@@H]3C=CC[C@@H]32)cc1 ZINC000018190829 556300872 /nfs/dbraw/zinc/30/08/72/556300872.db2.gz CTPFNZRVWWGLTP-NYULUDCUSA-N -2 3 496.588 6.165 50 10 JKCAHL Cc1c([N-]S(=O)(=O)c2ccccc2)cc(C(C)C)c([O-])c1S(=O)(=O)c1ccc(Cl)cc1 ZINC000008590674 562942673 /nfs/dbraw/zinc/94/26/73/562942673.db2.gz OFKDQFZCOGRELK-UHFFFAOYSA-N -2 3 480.007 5.111 50 10 JKCAHL Cc1cc(C(C)(C)C)cc(S(=O)(=O)[N-]c2ccc([O-])c(Sc3nc4ccccc4s3)c2)c1C ZINC000008439326 569589861 /nfs/dbraw/zinc/58/98/61/569589861.db2.gz QCDKROPDNLFEOT-UHFFFAOYSA-N -2 3 498.695 6.868 50 10 JKCAHL O=C1[N-]C(=O)N(c2ccc(OCc3ccccc3)cc2)C(=O)C1=Cc1ccc([O-])c(Br)c1 ZINC000034234775 569639872 /nfs/dbraw/zinc/63/98/72/569639872.db2.gz YSQXLZZHLYWRHZ-UNOMPAQXSA-N -2 3 493.313 5.240 50 10 JKCAHL CC(C)n1[n-]c(=O)c2c1nc1c3ccc(O)c([O-])c3oc1c2-c1ccc(-c2cccc(C(=O)[O-])c2)o1 ZINC000085878789 569716273 /nfs/dbraw/zinc/71/62/73/569716273.db2.gz RRZMDCPJYFEGHO-UHFFFAOYSA-N -3 3 485.452 5.241 50 10 biogenic JKCAHL CC(C)n1[n-]c(=O)c2c1nc1c3ccc(O)c([O-])c3oc1c2-c1ccc(-c2ccc(C(=O)[O-])cc2)o1 ZINC000085879991 569716463 /nfs/dbraw/zinc/71/64/63/569716463.db2.gz UFEHXLFRCASSLY-UHFFFAOYSA-N -3 3 485.452 5.241 50 10 biogenic JKCAHL CC(C)n1[n-]c(=O)c2c1nc1c3ccc(O)c([O-])c3oc1c2-c1ccc(OC(F)(F)F)cc1 ZINC000095473469 569723762 /nfs/dbraw/zinc/72/37/62/569723762.db2.gz FXOJYHZKNBCVKB-UHFFFAOYSA-N -2 3 459.380 5.594 50 10 JKCAHL CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(OCc4ccccc4)cc3)C2=O)cc(Cl)c1[O-] ZINC000038166894 569799751 /nfs/dbraw/zinc/79/97/51/569799751.db2.gz YWRRKPARIFOTMB-NDENLUEZSA-N -2 3 492.915 5.530 50 10 JKCAHL CCOc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2cc(Cl)cc(Cl)c2[O-])cc1 ZINC000102762420 569822456 /nfs/dbraw/zinc/82/24/56/569822456.db2.gz MKHNEAQWPHFKIP-FUPPJEDESA-N -2 3 499.350 5.149 50 10 JKCAHL O=C([O-])c1ccc([N-]S(=O)(=O)c2ccc3c(c2)[C@@H]2C=CC[C@H]2[C@H](c2ccccc2F)N3)cc1 ZINC000104251832 569844187 /nfs/dbraw/zinc/84/41/87/569844187.db2.gz CTTOGPAAVKCXEG-KHCICDEESA-N -2 3 464.518 5.151 50 10 JKCAHL O=S(=O)([N-]c1cc(Sc2cccc3cccnc32)c([O-])c2ccccc12)c1ccccc1 ZINC000001119380 194032616 /nfs/dbraw/zinc/03/26/16/194032616.db2.gz PQIKPRFFZWZBIW-UHFFFAOYSA-N -2 3 458.564 6.046 50 10 JKCAHL Cc1[n-]n(-c2ccc(C)c(C)c2)c(=O)c1C=Nc1ccc(S(=O)(=O)[N-]c2ccc(C)cc2)cc1 ZINC000001421571 194117896 /nfs/dbraw/zinc/11/78/96/194117896.db2.gz XOXJTRHUHDAFJH-PCLIKHOPSA-N -2 3 474.586 5.131 50 10 JKCAHL Cc1ccc(S(=O)(=O)[N-]c2cc(S(=O)(=O)c3ccc(Cl)cc3)c([O-])c3ccccc23)cc1 ZINC000001513790 194127067 /nfs/dbraw/zinc/12/70/67/194127067.db2.gz ZHRVGFAJYRKYAV-UHFFFAOYSA-N -2 3 487.986 5.141 50 10 JKCAHL CC(C)c1ccc(S(=O)(=O)[N-]c2cc(-c3c(O)ccc4ccccc43)c([O-])c3ccccc23)cc1 ZINC000001795862 194141861 /nfs/dbraw/zinc/14/18/61/194141861.db2.gz NSFATCPZPPDNKI-UHFFFAOYSA-N -2 3 483.589 6.995 50 10 JKCAHL Cc1cc(C)c(C)c(S(=O)(=O)[N-]c2ccc([O-])c(Sc3nc4ccccc4s3)c2)c1C ZINC000003656697 194353525 /nfs/dbraw/zinc/35/35/25/194353525.db2.gz WEDFIRXSDOPUQN-UHFFFAOYSA-N -2 3 470.641 6.188 50 10 JKCAHL Cc1[n-]n(-c2ccc(C)c(C)c2)c(=O)c1C=Nc1ccc(S(=O)(=O)[N-]c2cccc(C)c2)cc1 ZINC000003856155 194364920 /nfs/dbraw/zinc/36/49/20/194364920.db2.gz YEVCGNQZQYTZJB-PCLIKHOPSA-N -2 3 474.586 5.131 50 10 JKCAHL CCOC(=O)c1c(C)sc(C(c2sc(C)c(C(=O)OCC)c2[O-])c2ccccc2Cl)c1[O-] ZINC000012413791 521404999 /nfs/dbraw/zinc/40/49/99/521404999.db2.gz PIHJGGYOUSOOEX-UHFFFAOYSA-N -2 3 495.018 6.025 50 10 JKCAHL COC(=O)c1c(C)sc(C(c2sc(C)c(C(=O)OC)c2[O-])c2ccc(C(C)C)cc2)c1[O-] ZINC000012372132 521757692 /nfs/dbraw/zinc/75/76/92/521757692.db2.gz LNWYHAXGPFSGCZ-UHFFFAOYSA-N -2 3 474.600 5.714 50 10 JKCAHL COC(=O)c1c(C)sc(C(c2sc(C)c(C(=O)OC)c2[O-])c2cccc3ccccc32)c1[O-] ZINC000012372141 521757902 /nfs/dbraw/zinc/75/79/02/521757902.db2.gz TWYZEQRXDXZQSX-UHFFFAOYSA-N -2 3 482.579 5.744 50 10 JKCAHL Cc1ccc(Sc2cc([N-]S(=O)(=O)c3ccc4ccccc4c3)c3ccccc3c2[O-])c(C)c1 ZINC000006142966 525670520 /nfs/dbraw/zinc/67/05/20/525670520.db2.gz LHIYQWGTTSFJBW-UHFFFAOYSA-N -2 3 485.630 7.267 50 10 JKCAHL O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2ccc([O-])c(Sc3nc4ccccc4s3)c2)ccc1Cl ZINC000006142939 527340183 /nfs/dbraw/zinc/34/01/83/527340183.db2.gz CXCRIHMGSREZAG-UHFFFAOYSA-N -2 3 493.975 5.516 50 10 JKCAHL Cc1ccc(S(=O)(=O)[N-]c2cc(Sc3cccc4cccnc43)c([O-])c3ccccc23)cc1 ZINC000002685347 554282684 /nfs/dbraw/zinc/28/26/84/554282684.db2.gz ZCQQOOQVNKDCOK-UHFFFAOYSA-N -2 3 472.591 6.354 50 10 JKCAHL COc1ccc(OC)c(S(=O)(=O)[N-]c2cc(SCc3ccccc3)c([O-])c3ccccc23)c1 ZINC000002685411 554282719 /nfs/dbraw/zinc/28/27/19/554282719.db2.gz DWRJHKKUMZYLQV-UHFFFAOYSA-N -2 3 481.595 5.656 50 10 JKCAHL COc1ccc(S(=O)(=O)[N-]c2cc(SCc3ccccc3)c([O-])c3ccccc23)cc1 ZINC000002856007 554382853 /nfs/dbraw/zinc/38/28/53/554382853.db2.gz IIYVEHYLHLWESG-UHFFFAOYSA-N -2 3 451.569 5.647 50 10 JKCAHL Cc1cc(F)ccc1S(=O)(=O)[N-]c1cc(-c2c(O)ccc3ccccc32)c([O-])c2ccccc12 ZINC000002858424 554384592 /nfs/dbraw/zinc/38/45/92/554384592.db2.gz NLZLIUCRXRXNOP-UHFFFAOYSA-N -2 3 473.525 6.320 50 10 JKCAHL O=S(=O)([N-]c1cc(Sc2nc3ccccc3s2)c([O-])c2ccccc12)c1ccccc1 ZINC000008438968 554590082 /nfs/dbraw/zinc/59/00/82/554590082.db2.gz YWKQAYXCVAARCZ-UHFFFAOYSA-N -2 3 464.593 6.107 50 10 JKCAHL O=S(=O)([N-]c1cc(Sc2nc3ccccc3s2)c([O-])c2ccccc12)c1ccc(Cl)cc1 ZINC000008438970 554590127 /nfs/dbraw/zinc/59/01/27/554590127.db2.gz DSWANZLWCPACQV-UHFFFAOYSA-N -2 3 499.038 6.761 50 10 JKCAHL COc1ccc(OC)c(S(=O)(=O)[N-]c2cc(SCc3ccco3)c([O-])c3ccccc23)c1 ZINC000008870839 554765649 /nfs/dbraw/zinc/76/56/49/554765649.db2.gz USUADWIGNRSHHB-UHFFFAOYSA-N -2 3 471.556 5.249 50 10 JKCAHL O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2ccc([O-])c(-c3c(O)ccc4ccccc43)c2)ccc1Cl ZINC000008871903 554767807 /nfs/dbraw/zinc/76/78/07/554767807.db2.gz ATTOFOOSAFCVMT-UHFFFAOYSA-N -2 3 470.890 5.280 50 10 JKCAHL CCOc1ccc(S(=O)(=O)[N-]c2cc(-c3c(O)ccc4ccccc43)c([O-])c3ccccc23)cc1 ZINC000008871909 554767881 /nfs/dbraw/zinc/76/78/81/554767881.db2.gz GJWONICYIWIJKF-UHFFFAOYSA-N -2 3 485.561 6.271 50 10 JKCAHL Cc1cccc([N-]S(=O)(=O)c2ccc3c(c2)[C@@H]2C=CC[C@@H]2[C@H](c2ccc(C(=O)[O-])cc2)N3)c1 ZINC000014165941 555718303 /nfs/dbraw/zinc/71/83/03/555718303.db2.gz HRSRIHYHMPVJRL-SLSDLSHTSA-N -2 3 460.555 5.321 50 10 JKCAHL O=C([O-])c1ccc([C@@H]2Nc3ccc(S(=O)(=O)[N-]c4ccccc4F)cc3[C@@H]3C=CC[C@@H]32)cc1 ZINC000014165996 555718666 /nfs/dbraw/zinc/71/86/66/555718666.db2.gz YOIPRVFBDLXVCK-IMWIBFENSA-N -2 3 464.518 5.151 50 10 JKCAHL O=c1[nH]n(C2CCCC2)c2nc3c4ccc(O)c([O-])c4oc3c(-c3ccc([O-])c(Cl)c3)c12 ZINC000095472772 569723865 /nfs/dbraw/zinc/72/38/65/569723865.db2.gz JYIJSRBLSWDFHS-UHFFFAOYSA-N -2 3 451.866 5.589 50 10 JKCAHL O=c1[nH]n(C2CCCCCC2)c2nc3c4ccc(O)c([O-])c4oc3c(-c3ccc([O-])c(Cl)c3)c12 ZINC000095475331 569724251 /nfs/dbraw/zinc/72/42/51/569724251.db2.gz GXNQEJRXNHLMDU-UHFFFAOYSA-N -2 3 479.920 6.369 50 10 JKCAHL COC(=O)C[C@@H](c1ccccc1OC(C)C)c1c(=O)c(O)c([O-])c2c([O-])cc(-c3ccccc3)oc1-2 ZINC000096222538 569739604 /nfs/dbraw/zinc/73/96/04/569739604.db2.gz YBXYFJIDZPHMMJ-SFHVURJKSA-N -2 3 490.508 5.059 50 10 biogenic JKCAHL CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc(Cl)c1[O-] ZINC000038169959 569799714 /nfs/dbraw/zinc/79/97/14/569799714.db2.gz ZIAJXUCUJIKKPP-WZUFQYTHSA-N -2 3 455.681 5.258 50 10 JKCAHL Cc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2cc(Cl)cc(Cl)c2[O-])c(C)c1 ZINC000102762149 569822217 /nfs/dbraw/zinc/82/22/17/569822217.db2.gz CBAPORZLOWXHFY-FUPPJEDESA-N -2 3 483.351 5.367 50 10 JKCAHL O=C1[C@@H]2C(=C([O-])N1c1ccc(Cl)cc1)ON(c1ccccc1)[C@@H]2c1cc(Cl)cc(Cl)c1[O-] ZINC000137918384 569865447 /nfs/dbraw/zinc/86/54/47/569865447.db2.gz NGSZVKITUOELLM-QKNQBKEWSA-N -2 3 489.742 5.404 50 10 JKCAHL CCOc1ccccc1N1C(=O)[C@@H]2C(=C1[O-])ON(c1ccccc1)[C@@H]2c1cc(Cl)cc(Cl)c1[O-] ZINC000230033115 570043733 /nfs/dbraw/zinc/04/37/33/570043733.db2.gz PROHNLRRZLTDRT-QZNHQXDQSA-N -2 3 499.350 5.149 50 10 JKCAHL Cc1ccc(S(=O)(=O)[N-]c2ccc([N-]S(=O)(=O)c3ccc(C)cc3)c3ccccc23)cc1 ZINC000001234501 194077472 /nfs/dbraw/zinc/07/74/72/194077472.db2.gz KSXCVCQCFBBFLL-UHFFFAOYSA-N -2 3 466.584 5.058 50 10 JKCAHL O=S(=O)([N-]c1ccc([O-])c(Sc2nc3ccccc3s2)c1)c1ccc2ccccc2c1 ZINC000001415357 194117222 /nfs/dbraw/zinc/11/72/22/194117222.db2.gz CMQYXOJMBRLDEY-UHFFFAOYSA-N -2 3 464.593 6.107 50 10 JKCAHL CCc1ccc(S(=O)(=O)[N-]c2cc(Sc3nc4ccccc4s3)c([O-])c3ccccc23)cc1 ZINC000003268953 194257659 /nfs/dbraw/zinc/25/76/59/194257659.db2.gz GUSFOWPTXLKQAB-UHFFFAOYSA-N -2 3 492.647 6.670 50 10 JKCAHL CCOC(=O)c1c(C)sc(C(c2sc(C)c(C(=O)OCC)c2[O-])c2ccc(F)cc2)c1[O-] ZINC000012413787 521403987 /nfs/dbraw/zinc/40/39/87/521403987.db2.gz XKIPBQVXFDPOIF-UHFFFAOYSA-N -2 3 478.563 5.510 50 10 JKCAHL COC(=O)c1c(C)sc(C(c2sc(C)c(C(=O)OC)c2[O-])c2ccc(SC)cc2)c1[O-] ZINC000012372135 521758098 /nfs/dbraw/zinc/75/80/98/521758098.db2.gz CLGWOJDHXMPOOY-UHFFFAOYSA-N -2 3 478.613 5.313 50 10 JKCAHL Cc1ccc([N-]S(=O)(=O)c2ccc3c(c2)[C@@H]2C=CC[C@H]2[C@H](c2ccc(C(=O)[O-])cc2)N3)cc1C ZINC000036056887 525305811 /nfs/dbraw/zinc/30/58/11/525305811.db2.gz XCBONKHCCRJMNW-PLXFJCCSSA-N -2 3 474.582 5.629 50 10 JKCAHL COc1cccc([N-]S(=O)(=O)c2ccc3c(c2)[C@@H]2C=CC[C@@H]2[C@H](c2ccc(C(=O)[O-])cc2)N3)c1 ZINC000006088772 526209869 /nfs/dbraw/zinc/20/98/69/526209869.db2.gz SOAFFYNTNJRBTG-SLSDLSHTSA-N -2 3 476.554 5.021 50 10 JKCAHL Cc1ccc(S(=O)(=O)[N-]c2cc(Sc3nc(C)cc(C)n3)c([O-])c3ccccc23)cc1 ZINC000000856437 553800343 /nfs/dbraw/zinc/80/03/43/553800343.db2.gz AGMSNBDMTHUJOV-UHFFFAOYSA-N -2 3 451.573 5.213 50 10 JKCAHL Cc1ccc(S(=O)(=O)[N-]c2cc(Sc3nc4ccccc4s3)c([O-])c3ccccc23)c(C)c1 ZINC000008438971 554590103 /nfs/dbraw/zinc/59/01/03/554590103.db2.gz MIXIODODFKOUQU-UHFFFAOYSA-N -2 3 492.647 6.724 50 10 JKCAHL O=S(=O)([N-]c1ccc([O-])c(Sc2nc3ccccc3s2)c1)c1cc(Cl)ccc1Cl ZINC000008438975 554590119 /nfs/dbraw/zinc/59/01/19/554590119.db2.gz VYYPZSJBLMVTTB-UHFFFAOYSA-N -2 3 483.423 6.261 50 10 JKCAHL O=S(=O)([N-]c1ccc([N-]S(=O)(=O)c2cccc3ccccc32)cc1)c1cccc2ccccc21 ZINC000008835893 554735491 /nfs/dbraw/zinc/73/54/91/554735491.db2.gz SPPDPJNNCRRRGV-UHFFFAOYSA-N -2 3 488.590 5.595 50 10 JKCAHL Cc1ccc(S(=O)(=O)[N-]c2ccc([O-])c(Sc3nc4ccccc4s3)c2)cc1[N+](=O)[O-] ZINC000008859955 554756381 /nfs/dbraw/zinc/75/63/81/554756381.db2.gz HQPFVGJRZQQOHH-UHFFFAOYSA-N -2 3 473.557 5.171 50 10 JKCAHL COc1ccc(S(=O)(=O)[N-]c2cc(Sc3nc4ccccc4s3)c([O-])cc2C)cc1 ZINC000008870379 554765078 /nfs/dbraw/zinc/76/50/78/554765078.db2.gz YHDLIVFKAHELQI-UHFFFAOYSA-N -2 3 458.586 5.271 50 10 JKCAHL COc1cc([C@H](Nc2ccccn2)c2cc(Cl)c3cccnc3c2[O-])cc(Br)c1[O-] ZINC000019849911 555510937 /nfs/dbraw/zinc/51/09/37/555510937.db2.gz WSPTWHGPLHCGCH-IBGZPJMESA-N -2 3 486.753 5.667 50 10 JKCAHL Cc1ccc([N-]S(=O)(=O)c2ccc3c(c2)[C@@H]2C=CC[C@@H]2[C@H](c2ccc(C(=O)[O-])cc2)N3)c(C)c1 ZINC000014165945 555718380 /nfs/dbraw/zinc/71/83/80/555718380.db2.gz ANRGVJNHFLVTQT-UFPGJGBJSA-N -2 3 474.582 5.629 50 10 JKCAHL COC(=O)C[C@H](c1ccccc1OC(C)C)c1c(=O)c(O)c([O-])c2c([O-])cc(-c3ccccc3)oc1-2 ZINC000096222536 569739609 /nfs/dbraw/zinc/73/96/09/569739609.db2.gz YBXYFJIDZPHMMJ-GOSISDBHSA-N -2 3 490.508 5.059 50 10 biogenic JKCAHL O=C1[C@@H]2C(=C([O-])N1c1cccc(Cl)c1)ON(c1ccccc1)[C@H]2c1cc(Cl)cc(Cl)c1[O-] ZINC000102765168 569822833 /nfs/dbraw/zinc/82/28/33/569822833.db2.gz DWROTSDKPAMJAG-IRFCIJBXSA-N -2 3 489.742 5.404 50 10 JKCAHL O=C([O-])c1ccc([N-]S(=O)(=O)c2ccc3c(c2)[C@@H]2C=CC[C@H]2[C@@H](c2ccccc2F)N3)cc1 ZINC000111479162 569860971 /nfs/dbraw/zinc/86/09/71/569860971.db2.gz CTTOGPAAVKCXEG-IECBHUPTSA-N -2 3 464.518 5.151 50 10 JKCAHL Cc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2cc(Cl)cc(Cl)c2[O-])c(C)c1 ZINC000230040355 570043945 /nfs/dbraw/zinc/04/39/45/570043945.db2.gz CBAPORZLOWXHFY-QZNHQXDQSA-N -2 3 483.351 5.367 50 10 JKCAHL Cc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2cc(Cl)cc(Cl)c2[O-])c(C)c1 ZINC000245324902 570064092 /nfs/dbraw/zinc/06/40/92/570064092.db2.gz CBAPORZLOWXHFY-MQSCRBSSSA-N -2 3 483.351 5.367 50 10 JKCAHL CCOc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2cc(Cl)cc(Cl)c2[O-])cc1 ZINC000245326860 570064992 /nfs/dbraw/zinc/06/49/92/570064992.db2.gz MKHNEAQWPHFKIP-MQSCRBSSSA-N -2 3 499.350 5.149 50 10 JKCAHL