smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOc1cc2c(cc1C=C1SC(=S)[N-]C1=O)O[C@H](C)C2 ZINC000056683422 1038482152 /nfs/dbraw/zinc/48/21/52/1038482152.db2.gz UNWFAJDBUDTLCF-OREIZAMCSA-N -1 1 321.423 3.738 50 0 DHAAMM [O-]c1ccc(-c2nccn2C[C@@H](O)c2ccccc2)cc1Cl ZINC000082096793 192354562 /nfs/dbraw/zinc/35/45/62/192354562.db2.gz QCSXBPDVQUVYAV-MRXNPFEDSA-N -1 1 314.772 3.643 50 0 DHAAMM CC(C)(C)c1ccc(S(=O)(=O)[N-]c2cccc(C=O)c2)cc1 ZINC000001059527 180844015 /nfs/dbraw/zinc/84/40/15/180844015.db2.gz UBZNHVGVFJYNSN-UHFFFAOYSA-N -1 1 317.410 3.597 50 0 DHAAMM COc1cnc(SCc2ccc(Cl)cc2Cl)[n-]c1=O ZINC000004002987 181061602 /nfs/dbraw/zinc/06/16/02/181061602.db2.gz RFHDRDCZLCKFFT-UHFFFAOYSA-N -1 1 317.197 3.790 50 0 DHAAMM O=S(=O)([N-]c1cccc2c1CCCC2)c1cccc(F)c1 ZINC000006416245 181339390 /nfs/dbraw/zinc/33/93/90/181339390.db2.gz BHOLNFQXTCILLZ-UHFFFAOYSA-N -1 1 305.374 3.505 50 0 DHAAMM CC(C)c1nnc([N-]C(=O)c2cc(-c3ccccc3)on2)s1 ZINC000021785931 182289384 /nfs/dbraw/zinc/28/93/84/182289384.db2.gz TVOMSRIAWORWLC-UHFFFAOYSA-N -1 1 314.370 3.569 50 0 DHAAMM Cc1ccc([C@H](Nc2cccc(F)c2)[P@](=O)([O-])O)c(C)c1 ZINC000012997410 563929097 /nfs/dbraw/zinc/92/90/97/563929097.db2.gz SVNNQQYHZVDVJJ-OAHLLOKOSA-N -1 1 309.277 3.731 50 0 DHAAMM Cc1ccc([C@@H](Nc2cccc(F)c2)[P@](=O)([O-])O)c(C)c1 ZINC000012997409 563929139 /nfs/dbraw/zinc/92/91/39/563929139.db2.gz SVNNQQYHZVDVJJ-HNNXBMFYSA-N -1 1 309.277 3.731 50 0 DHAAMM CC(C)c1ccccc1[N-]S(=O)(=O)c1ccc(F)c(F)c1 ZINC000007056164 563336632 /nfs/dbraw/zinc/33/66/32/563336632.db2.gz QQALSWRHQHBQII-UHFFFAOYSA-N -1 1 311.353 3.889 50 0 DHAAMM Cc1ccc2c(Cl)c(C(=O)[N-]c3nncs3)sc2c1 ZINC000000442456 563254593 /nfs/dbraw/zinc/25/45/93/563254593.db2.gz BRIABJPDPDTQLO-UHFFFAOYSA-N -1 1 309.803 3.967 50 0 DHAAMM O=S(=O)([N-]c1ccc(C(F)(F)F)cc1)c1ccccc1 ZINC000000563051 563266676 /nfs/dbraw/zinc/26/66/76/563266676.db2.gz QAEZXLVHZIUBRX-UHFFFAOYSA-N -1 1 301.289 3.506 50 0 DHAAMM CC(C)c1cccc([N-]S(=O)(=O)c2ccc(F)c(F)c2)c1 ZINC000007055726 563336504 /nfs/dbraw/zinc/33/65/04/563336504.db2.gz RUHYEXDSIURVFY-UHFFFAOYSA-N -1 1 311.353 3.889 50 0 DHAAMM O=C([O-])c1cccc(-c2ccc(CNCc3ccccc3)o2)c1 ZINC000013691959 563386221 /nfs/dbraw/zinc/38/62/21/563386221.db2.gz QEOPIKGKTSOCTI-UHFFFAOYSA-N -1 1 307.349 3.935 50 0 DHAAMM COc1ccc(-c2n[n-]c(=S)n2C2CCCC2)cc1OC ZINC000013731611 563387916 /nfs/dbraw/zinc/38/79/16/563387916.db2.gz BFIZJBBLMFJJLA-UHFFFAOYSA-N -1 1 305.403 3.740 50 0 DHAAMM O=S(=O)([N-]c1cc(F)cc(F)c1)c1ccc2ccccc2c1 ZINC000014244796 563398855 /nfs/dbraw/zinc/39/88/55/563398855.db2.gz OAKXMSMKOBQQSG-UHFFFAOYSA-N -1 1 319.332 3.919 50 0 DHAAMM CCCc1cc(=O)[n-]c(SCc2cccc3cccnc32)n1 ZINC000011220306 563494319 /nfs/dbraw/zinc/49/43/19/563494319.db2.gz DAHYPBHRDSBXAG-UHFFFAOYSA-N -1 1 311.410 3.975 50 0 DHAAMM Cc1ccc(C(C)C)cc1S(=O)(=O)[N-]c1cccc(O)c1 ZINC000095945919 563531512 /nfs/dbraw/zinc/53/15/12/563531512.db2.gz GJMMLKYEIGFZEE-UHFFFAOYSA-N -1 1 305.399 3.625 50 0 DHAAMM O=S(=O)([N-]c1ccc2ccccc2c1)c1ccc(F)cc1 ZINC000000241635 563580912 /nfs/dbraw/zinc/58/09/12/563580912.db2.gz ANDGMNRUCHKTML-UHFFFAOYSA-N -1 1 301.342 3.780 50 0 DHAAMM O=C(c1ccccc1[O-])N(Cc1ccccc1)c1ccccn1 ZINC000000502618 563653518 /nfs/dbraw/zinc/65/35/18/563653518.db2.gz RMSIXGDBQUUECJ-UHFFFAOYSA-N -1 1 304.349 3.634 50 0 DHAAMM O=S(=O)([N-]c1ccc(Cl)cc1)c1ccc(F)c(Cl)c1 ZINC000007402465 563716083 /nfs/dbraw/zinc/71/60/83/563716083.db2.gz XXPWQHVENWXRCQ-UHFFFAOYSA-N -1 1 320.172 3.933 50 0 DHAAMM CCN(C[C@@H]1CCCCO1)C(=O)c1ccc2ccccc2c1[O-] ZINC000219212982 563718276 /nfs/dbraw/zinc/71/82/76/563718276.db2.gz BXUVGNKQWLZHTK-HNNXBMFYSA-N -1 1 313.397 3.577 50 0 DHAAMM O=[P@]([O-])(O)[C@@H](Nc1ccc(Cl)cc1)c1ccsc1 ZINC000012997412 563929042 /nfs/dbraw/zinc/92/90/42/563929042.db2.gz UQWKCPKEGGSZTG-LLVKDONJSA-N -1 1 303.707 3.690 50 0 DHAAMM C[C@H](C(=O)Nc1cccc([O-])c1Br)C(C)(C)C ZINC000585087873 1029711404 /nfs/dbraw/zinc/71/14/04/1029711404.db2.gz ZAOKJAWAGOWMNE-MRVPVSSYSA-N -1 1 300.196 3.775 50 0 DHAAMM Cc1nn(-c2ccccc2)c(C)c1C=C1SC(=S)[N-]C1=O ZINC000056693586 1038480306 /nfs/dbraw/zinc/48/03/06/1038480306.db2.gz ABQQQKQJNYSGAO-MDWZMJQESA-N -1 1 315.423 3.818 50 0 DHAAMM COc1cc(/C=C2/c3ccccc3N(C)C2=O)cc(Cl)c1[O-] ZINC000096669521 185385431 /nfs/dbraw/zinc/38/54/31/185385431.db2.gz DWCMLBWWEXBESV-GHXNOFRVSA-N -1 1 315.756 3.571 50 0 DHAAMM O=S(=O)([N-]c1ccc(F)c(F)c1)c1ccc2ccccc2c1 ZINC000000582527 180826677 /nfs/dbraw/zinc/82/66/77/180826677.db2.gz TUTDLHMULKLQHE-UHFFFAOYSA-N -1 1 319.332 3.919 50 0 DHAAMM O=C(CSc1nc2ccccc2s1)c1ccc([O-])cc1O ZINC000003351939 181010664 /nfs/dbraw/zinc/01/06/64/181010664.db2.gz CRCSLLUFICMUTL-UHFFFAOYSA-N -1 1 317.391 3.683 50 0 DHAAMM CCSc1nc2c(c(=O)[n-]1)C1(CCCC1)Cc1ccccc1-2 ZINC000004938634 181175774 /nfs/dbraw/zinc/17/57/74/181175774.db2.gz ZIXYFWXVWUQZEQ-UHFFFAOYSA-N -1 1 312.438 3.917 50 0 biogenic DHAAMM O=C([O-])[C@H](c1ccccc1Cl)N1CCc2ccsc2C1 ZINC000091693023 193093266 /nfs/dbraw/zinc/09/32/66/193093266.db2.gz WZYLEYOEGIPXKY-AWEZNQCLSA-N -1 1 307.802 3.586 50 0 DHAAMM CC1(C)Cc2nc3sc4c([n-]cnc4=S)c3cc2CO1 ZINC000018106601 182093278 /nfs/dbraw/zinc/09/32/78/182093278.db2.gz YFLXQGIUALVEOX-UHFFFAOYSA-N -1 1 303.412 3.753 50 0 DHAAMM CCN(Cc1cccc(F)c1)C(=O)c1cc(Cl)ccc1[O-] ZINC000023745544 182367541 /nfs/dbraw/zinc/36/75/41/182367541.db2.gz XWROBNDYSSEMET-UHFFFAOYSA-N -1 1 307.752 3.847 50 0 DHAAMM Cc1ccc(C)c(S(=O)(=O)[N-]c2cccc3[nH]ccc32)c1 ZINC000058172098 184084352 /nfs/dbraw/zinc/08/43/52/184084352.db2.gz KOBKFURHBUJZBR-UHFFFAOYSA-N -1 1 300.383 3.586 50 0 DHAAMM [O-]c1nnc2c(-c3cccc(Cl)c3)cnn2c1-c1ccccc1 ZINC000334161065 257262556 /nfs/dbraw/zinc/26/25/56/257262556.db2.gz SBMYPALPGKPFQT-UHFFFAOYSA-N -1 1 322.755 3.817 50 0 DHAAMM CSc1cccc([N-]S(=O)(=O)c2cc(C)ccc2C)c1 ZINC000007053477 331501035 /nfs/dbraw/zinc/50/10/35/331501035.db2.gz YLTRMGFEUYIDQM-UHFFFAOYSA-N -1 1 307.440 3.826 50 0 DHAAMM O=c1oc(/C=C/c2ccc([O-])c(Cl)c2)nc2c(F)cccc12 ZINC000328600314 534323760 /nfs/dbraw/zinc/32/37/60/534323760.db2.gz WTDJBLWOACBLEN-FNORWQNLSA-N -1 1 317.703 3.857 50 0 DHAAMM Cc1nc2cc([N-]S(=O)(=O)c3cccc(F)c3)ccc2s1 ZINC000000210966 563231067 /nfs/dbraw/zinc/23/10/67/563231067.db2.gz OEQLFLLAWMTXPV-UHFFFAOYSA-N -1 1 322.386 3.545 50 0 DHAAMM Cc1ccc(C)c(S(=O)(=O)[N-]c2ccc(F)c(Cl)c2)c1 ZINC000000295245 563237424 /nfs/dbraw/zinc/23/74/24/563237424.db2.gz DDHVDDFDVVNPSY-UHFFFAOYSA-N -1 1 313.781 3.897 50 0 DHAAMM O=S(=O)([N-]c1ccc(Cl)cc1)c1cccc(Cl)c1 ZINC000000464096 563259141 /nfs/dbraw/zinc/25/91/41/563259141.db2.gz QQZPKQXECYFMLZ-UHFFFAOYSA-N -1 1 302.182 3.794 50 0 DHAAMM CSc1ccc(S(=O)(=O)[N-]c2c(C)cccc2C)cc1 ZINC000000571808 563268011 /nfs/dbraw/zinc/26/80/11/563268011.db2.gz JHKMOYWOPLYKPX-UHFFFAOYSA-N -1 1 307.440 3.826 50 0 DHAAMM O=S(=O)([N-]c1cccc(F)c1)c1ccc(C(F)(F)F)cc1 ZINC000007402324 563338503 /nfs/dbraw/zinc/33/85/03/563338503.db2.gz JPUPZXPDWDZGSV-UHFFFAOYSA-N -1 1 319.279 3.645 50 0 DHAAMM CCn1c(-c2cccc(OC(F)(F)C(F)F)c2)n[n-]c1=S ZINC000002792699 563342767 /nfs/dbraw/zinc/34/27/67/563342767.db2.gz OCAZUUQMQZPLDP-UHFFFAOYSA-N -1 1 321.299 3.864 50 0 DHAAMM CCCSc1nc(=O)c2sc3c(c2[n-]1)CO[C@](C)(CC)C3 ZINC000009698149 563354824 /nfs/dbraw/zinc/35/48/24/563354824.db2.gz OPHLVKGFJCPXCT-OAHLLOKOSA-N -1 1 324.471 3.728 50 0 DHAAMM Cc1cc2nc(Nc3nc(C(C)C)cc(=O)[n-]3)nc(C)c2cc1C ZINC000010157400 563355352 /nfs/dbraw/zinc/35/53/52/563355352.db2.gz NEUUSFLGWGGIDH-UHFFFAOYSA-N -1 1 323.400 3.505 50 0 DHAAMM COc1ccc(C[N@H+]2CCCC[C@@H]2CCC(=O)[O-])cc1Cl ZINC000086755534 563469232 /nfs/dbraw/zinc/46/92/32/563469232.db2.gz KSIBCNRAEWXHEJ-CYBMUJFWSA-N -1 1 311.809 3.568 50 0 DHAAMM Cc1cc(-c2cccc(C(=O)[O-])c2)nc(-c2ccccc2O)n1 ZINC000067771441 563490734 /nfs/dbraw/zinc/49/07/34/563490734.db2.gz BUHCTAXJRIINDL-UHFFFAOYSA-N -1 1 306.321 3.523 50 0 DHAAMM CCCOc1cc(C=C2SC(=S)[N-]C2=O)ccc1OC ZINC000002536819 563621532 /nfs/dbraw/zinc/62/15/32/563621532.db2.gz KRQBSGYQYSWNTR-XYOKQWHBSA-N -1 1 309.412 3.813 50 0 DHAAMM O=S(=O)([N-]c1ccc2oc(C3CC3)nc2c1)c1ccccc1 ZINC000032097163 563769196 /nfs/dbraw/zinc/76/91/96/563769196.db2.gz OMNLCKRECVUWCY-UHFFFAOYSA-N -1 1 314.366 3.506 50 0 DHAAMM COc1ccc(S(=O)(=O)[N-]c2ccccc2)c2ccccc12 ZINC000035685856 563876214 /nfs/dbraw/zinc/87/62/14/563876214.db2.gz RAOKNRXOTDIEBX-UHFFFAOYSA-N -1 1 313.378 3.649 50 0 DHAAMM CCOc1ccc(CN(C)C(=O)c2cc(Cl)ccc2[O-])cc1 ZINC000036147332 563894051 /nfs/dbraw/zinc/89/40/51/563894051.db2.gz IABJNNRUZPWAQJ-UHFFFAOYSA-N -1 1 319.788 3.717 50 0 DHAAMM Cc1cccc(-c2nc(-c3ccc([O-])c(C(N)=O)c3)cs2)c1 ZINC000008297501 563947655 /nfs/dbraw/zinc/94/76/55/563947655.db2.gz UBOJNWBCOWGYGT-UHFFFAOYSA-N -1 1 310.378 3.590 50 0 DHAAMM Cc1cc([N-]c2nnc(C(F)F)o2)cnc1N1CCCC[C@@H]1C ZINC000293250279 1021358223 /nfs/dbraw/zinc/35/82/23/1021358223.db2.gz WOFZULPOVRTRLX-JTQLQIEISA-N -1 1 323.347 3.833 50 0 DHAAMM O=S(=O)(/C=C\c1ccccc1)[N-]c1cccc2cccnc21 ZINC000056688387 1038482137 /nfs/dbraw/zinc/48/21/37/1038482137.db2.gz JSBJTOOYLBVNCZ-QBFSEMIESA-N -1 1 310.378 3.647 50 0 DHAAMM CC(C)CC[C@@H](C)NC(=O)c1ccc(Br)c([O-])c1 ZINC000095432802 185363939 /nfs/dbraw/zinc/36/39/39/185363939.db2.gz YULPWBKIPJBLSW-SNVBAGLBSA-N -1 1 314.223 3.709 50 0 DHAAMM O=S(=O)([N-]c1cc(F)ccc1F)c1ccc(Cl)cc1F ZINC000003458886 181022714 /nfs/dbraw/zinc/02/27/14/181022714.db2.gz RHKCHOONDQXLRB-UHFFFAOYSA-N -1 1 321.707 3.558 50 0 DHAAMM Cc1ccc(OCCSc2nc(C)cc(=O)[n-]2)c(C(C)C)c1 ZINC000003670656 181044446 /nfs/dbraw/zinc/04/44/46/181044446.db2.gz DGVTVSODEHCRDV-UHFFFAOYSA-N -1 1 318.442 3.681 50 0 DHAAMM O=C(Nc1ccc(Cc2ccncc2)cc1)c1ccccc1[O-] ZINC000005394963 181238813 /nfs/dbraw/zinc/23/88/13/181238813.db2.gz DBUICLKEUXDSCF-UHFFFAOYSA-N -1 1 304.349 3.630 50 0 DHAAMM O=S(=O)([N-]c1cc(Cl)cc(Cl)c1)c1ccccc1 ZINC000005604162 181262928 /nfs/dbraw/zinc/26/29/28/181262928.db2.gz HMKZVAZQKOKXRZ-UHFFFAOYSA-N -1 1 302.182 3.794 50 0 DHAAMM CCOc1cc(C=C2SC(=O)[N-]C2=O)ccc1O[C@@H](C)CC ZINC000013843894 181906653 /nfs/dbraw/zinc/90/66/53/181906653.db2.gz LPQQVNKVHYOADV-ADVUTCEVSA-N -1 1 321.398 3.587 50 0 DHAAMM Cc1cc(S(=O)(=O)[N-]c2cccc(F)c2)c(C)cc1Cl ZINC000017052608 182071542 /nfs/dbraw/zinc/07/15/42/182071542.db2.gz BFWNVZLPULZMAD-UHFFFAOYSA-N -1 1 313.781 3.897 50 0 DHAAMM O=S(=O)([N-]c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000000254719 563234003 /nfs/dbraw/zinc/23/40/03/563234003.db2.gz CALNUDRLRJURKB-UHFFFAOYSA-N -1 1 302.182 3.794 50 0 DHAAMM CCc1c([O-])nc(S[C@@H](C)CC)n(C2CCCCC2)c1=O ZINC000000271640 563235520 /nfs/dbraw/zinc/23/55/20/563235520.db2.gz FTPNSDWBKKKEMJ-NSHDSACASA-N -1 1 310.463 3.907 50 0 DHAAMM CCOc1cc(C=C2SC(=O)[N-]C2=O)ccc1O[C@H](C)CC ZINC000001012924 563274603 /nfs/dbraw/zinc/27/46/03/563274603.db2.gz LPQQVNKVHYOADV-GMROUXNLSA-N -1 1 321.398 3.587 50 0 DHAAMM O=C(Nc1cccc(CCc2ccccn2)c1)c1ccccc1[O-] ZINC000012375384 563367178 /nfs/dbraw/zinc/36/71/78/563367178.db2.gz SEAISYMUGBQXMD-UHFFFAOYSA-N -1 1 318.376 3.825 50 0 DHAAMM Cc1ccc(C)c(S(=O)(=O)[N-]c2cccc3cnccc32)c1 ZINC000028248574 563430691 /nfs/dbraw/zinc/43/06/91/563430691.db2.gz DZGQRKJEYFOXIX-UHFFFAOYSA-N -1 1 312.394 3.652 50 0 DHAAMM CCCc1cc(=O)[n-]c(S[C@H](C)C(=O)c2ccc(C)cc2)n1 ZINC000014092670 563559284 /nfs/dbraw/zinc/55/92/84/563559284.db2.gz UWUBSIUMQJGYOK-GFCCVEGCSA-N -1 1 316.426 3.807 50 0 DHAAMM O=S(=O)([N-]c1cccc(F)c1)c1ccc2ccccc2c1 ZINC000000318742 563587941 /nfs/dbraw/zinc/58/79/41/563587941.db2.gz MDHCIRWVGRYVMJ-UHFFFAOYSA-N -1 1 301.342 3.780 50 0 DHAAMM Cc1c(Cl)cccc1S(=O)(=O)[N-]c1ccc2cc[nH]c2c1 ZINC000114231761 563702910 /nfs/dbraw/zinc/70/29/10/563702910.db2.gz QNTZZXMZLUZQSH-UHFFFAOYSA-N -1 1 320.801 3.931 50 0 DHAAMM CCC1CCC(Nc2ccc(OC)cc2)([P@](=O)([O-])O)CC1 ZINC000012538237 563798986 /nfs/dbraw/zinc/79/89/86/563798986.db2.gz YAWVDWLZFPOHOQ-UHFFFAOYSA-N -1 1 313.334 3.581 50 0 DHAAMM O=C(Nc1nnc(C2CC2)s1)c1cc2ccccc2cc1[O-] ZINC000012822863 563841367 /nfs/dbraw/zinc/84/13/67/563841367.db2.gz VCQHKJTUKDOZEM-UHFFFAOYSA-N -1 1 311.366 3.527 50 0 DHAAMM O=S(=O)([N-]c1ccc2cc[nH]c2c1)c1ccc(Cl)cc1 ZINC000013331340 563909650 /nfs/dbraw/zinc/90/96/50/563909650.db2.gz IZMRFPKLZQBKPF-UHFFFAOYSA-N -1 1 306.774 3.622 50 0 DHAAMM Cc1csc(-c2nc(=O)c3c4c(sc3[n-]2)CSCC4)n1 ZINC000097115157 563937902 /nfs/dbraw/zinc/93/79/02/563937902.db2.gz PDEVEGZOSZEWCN-UHFFFAOYSA-N -1 1 321.452 3.618 50 0 DHAAMM N=c1oc2cc([O-])ccc2cc1C(=O)Nc1ccccc1Cl ZINC000008575363 563949143 /nfs/dbraw/zinc/94/91/43/563949143.db2.gz ICJOYNVGGQILDQ-UHFFFAOYSA-N -1 1 314.728 3.524 50 0 DHAAMM Cc1cc(=O)[n-]c(SCC(=O)c2ccc3ccccc3c2)n1 ZINC000067350725 563949268 /nfs/dbraw/zinc/94/92/68/563949268.db2.gz JLMARWSEXMGNDC-UHFFFAOYSA-N -1 1 310.378 3.619 50 0 DHAAMM COCc1cc(=O)c2c(C3CCCC3)nn(-c3ccccc3)c2[n-]1 ZINC000009578679 563957025 /nfs/dbraw/zinc/95/70/25/563957025.db2.gz BRMLGUVGNNWMGH-UHFFFAOYSA-N -1 1 323.396 3.518 50 0 DHAAMM Cc1cc(C=C2SC(=S)[N-]C2=O)c(C)n1-c1nccs1 ZINC000056695719 1038482055 /nfs/dbraw/zinc/48/20/55/1038482055.db2.gz IZUIBCRTMKHFEE-UXBLZVDNSA-N -1 1 321.452 3.880 50 0 DHAAMM O=c1c(O)c(-c2cccs2)[n-]c2cc(C(F)(F)F)ccc12 ZINC000003348813 181009882 /nfs/dbraw/zinc/00/98/82/181009882.db2.gz JUBOFCBKNISZSS-UHFFFAOYSA-N -1 1 311.284 3.981 50 0 DHAAMM Cc1ccc(C(C)C)c(OCCSc2nc(C)cc(=O)[n-]2)c1 ZINC000005052314 181196722 /nfs/dbraw/zinc/19/67/22/181196722.db2.gz XZAODNDJSWODMK-UHFFFAOYSA-N -1 1 318.442 3.681 50 0 DHAAMM Cc1sc2ncn3c(=S)[n-]nc3c2c1-c1ccc(C)cc1 ZINC000005601177 181262246 /nfs/dbraw/zinc/26/22/46/181262246.db2.gz CIEOONGGSSMLCV-UHFFFAOYSA-N -1 1 312.423 3.912 50 0 DHAAMM Cc1cccc2c1Oc1nc(-c3ccccc3O)[n-]c(=O)c1C2 ZINC000006748494 181382649 /nfs/dbraw/zinc/38/26/49/181382649.db2.gz XZRGVXXQBVXSHD-UHFFFAOYSA-N -1 1 306.321 3.560 50 0 DHAAMM CCOc1ccc([N-]S(=O)(=O)c2cc(C)sc2C)cc1 ZINC000024069867 182374007 /nfs/dbraw/zinc/37/40/07/182374007.db2.gz IVHLQGLJMVSVKW-UHFFFAOYSA-N -1 1 311.428 3.564 50 0 DHAAMM O=c1c2cc(OC(F)(F)F)ccc2[nH]c([O-])c1-c1ccccc1 ZINC000000173641 563227905 /nfs/dbraw/zinc/22/79/05/563227905.db2.gz 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O=c1[n-]c(-c2ccccc2)nc2c1Cc1cc(Cl)ccc1O2 ZINC000006748417 181382592 /nfs/dbraw/zinc/38/25/92/181382592.db2.gz ZRYGZIMGVCKEKT-UHFFFAOYSA-N -1 1 310.740 3.787 50 0 DHAAMM CCc1c(C)scc1-c1n[n-]c(=S)n1C[C@H]1CCCO1 ZINC000006791611 181389637 /nfs/dbraw/zinc/38/96/37/181389637.db2.gz KCIRFMQUGOGIRM-SNVBAGLBSA-N -1 1 309.460 3.719 50 0 DHAAMM O=S(=O)([N-]c1cccc2c1CCCC2)c1ccc(F)c(F)c1 ZINC000016130700 182035449 /nfs/dbraw/zinc/03/54/49/182035449.db2.gz MJSHGLQLDJMUMZ-UHFFFAOYSA-N -1 1 323.364 3.644 50 0 DHAAMM CC(C)Oc1ccc(Nc2nc(-c3ccccc3)cc(=O)[n-]2)cc1 ZINC000008844091 563350674 /nfs/dbraw/zinc/35/06/74/563350674.db2.gz QZRPYKNFFUYAPT-UHFFFAOYSA-N -1 1 321.380 3.968 50 0 DHAAMM CCCc1cc2c3c(c(=O)oc2c(C(C)=O)c1[O-])CCCC3 ZINC000011866517 563600769 /nfs/dbraw/zinc/60/07/69/563600769.db2.gz BQWZYVJSRKKZLN-UHFFFAOYSA-N -1 1 300.354 3.533 50 0 biogenic DHAAMM COc1cccc([O-])c1C(=O)Nc1ccccc1C(F)(F)F ZINC000003110229 563635928 /nfs/dbraw/zinc/63/59/28/563635928.db2.gz TXCAFVXFRGVNCA-UHFFFAOYSA-N -1 1 311.259 3.672 50 0 DHAAMM O=S(=O)([N-]c1cccc(Cl)c1Cl)c1cccs1 ZINC000000812382 563719739 /nfs/dbraw/zinc/71/97/39/563719739.db2.gz ASCPBRDFAHLAHZ-UHFFFAOYSA-N -1 1 308.211 3.856 50 0 DHAAMM CCN1c2cc(OC)ccc2SC1=C1SC(=S)[N-]C1=O ZINC000033628153 563725173 /nfs/dbraw/zinc/72/51/73/563725173.db2.gz LASNWJIGBHBXNI-BENRWUELSA-N -1 1 324.452 3.785 50 0 DHAAMM O=C(c1ccc([O-])cc1)C1CCN(c2nc3ccccc3o2)CC1 ZINC000084600407 563828279 /nfs/dbraw/zinc/82/82/79/563828279.db2.gz LTAPTBRZHCPRHU-UHFFFAOYSA-N -1 1 322.364 3.633 50 0 DHAAMM Cc1nc2ccc([N-]S(=O)(=O)c3ccc(Cl)cc3)cc2o1 ZINC000012782737 563830529 /nfs/dbraw/zinc/83/05/29/563830529.db2.gz LQMXLMDNNZMOLI-UHFFFAOYSA-N -1 1 322.773 3.590 50 0 DHAAMM CC1=Nc2c(c(=O)[n-]n2C(C)C)[C@H](c2ccc(F)cc2)S1 ZINC000085412347 563835940 /nfs/dbraw/zinc/83/59/40/563835940.db2.gz OLQBUUDSNBYWNX-ZDUSSCGKSA-N -1 1 305.378 3.783 50 0 DHAAMM Cc1ccc([C@H](C)N(C)Cc2nc(=O)c3sccc3[n-]2)s1 ZINC000053213124 563837966 /nfs/dbraw/zinc/83/79/66/563837966.db2.gz XTJDTUDGBTYUCK-JTQLQIEISA-N -1 1 319.455 3.548 50 0 DHAAMM CN(Cc1cccc(F)c1)C(=O)c1ccc2ccccc2c1[O-] ZINC000012918025 563854027 /nfs/dbraw/zinc/85/40/27/563854027.db2.gz SKSLONBIBTWRAA-UHFFFAOYSA-N -1 1 309.340 3.957 50 0 DHAAMM CCc1ccc([C@H](Nc2ccc(C)c(F)c2)[P@](=O)([O-])O)cc1 ZINC000012950457 563859934 /nfs/dbraw/zinc/85/99/34/563859934.db2.gz SBYOUUJPSAZUSM-MRXNPFEDSA-N -1 1 323.304 3.985 50 0 DHAAMM Cc1nc2ccc([N-]S(=O)(=O)c3ccc(C)cc3)cc2s1 ZINC000002726542 563940424 /nfs/dbraw/zinc/94/04/24/563940424.db2.gz PPANFAYTFMOTNW-UHFFFAOYSA-N -1 1 318.423 3.714 50 0 DHAAMM COc1ccccc1-c1nc2c(c(=O)[n-]1)Cc1ccccc1O2 ZINC000003072988 563941952 /nfs/dbraw/zinc/94/19/52/563941952.db2.gz CNUNXKSAXHEXAJ-UHFFFAOYSA-N -1 1 306.321 3.554 50 0 DHAAMM Cc1nc2cc([N-]S(=O)(=O)c3ccc(C)cc3C)ccc2o1 ZINC000008109994 563946651 /nfs/dbraw/zinc/94/66/51/563946651.db2.gz MUDCCQBQTGCQJG-UHFFFAOYSA-N -1 1 316.382 3.554 50 0 DHAAMM CCN(Cc1cccc(C)c1)Cc1nc(=O)c2sccc2[n-]1 ZINC000069510387 563953253 /nfs/dbraw/zinc/95/32/53/563953253.db2.gz XWXAZKMUTOMDNJ-UHFFFAOYSA-N -1 1 313.426 3.727 50 0 DHAAMM O=C(NCCc1cccc(F)c1)c1cc2ccccc2cc1[O-] ZINC000010101295 563958087 /nfs/dbraw/zinc/95/80/87/563958087.db2.gz PTRORFVAOJWNSY-UHFFFAOYSA-N -1 1 309.340 3.657 50 0 DHAAMM Cc1nc(-c2ccc(C)cc2)sc1[C@@H](C)N(C)CC(=O)[O-] ZINC000262233614 600622361 /nfs/dbraw/zinc/62/23/61/600622361.db2.gz ATDRMOJCXKSEOJ-GFCCVEGCSA-N -1 1 304.415 3.504 50 0 DHAAMM O=S(=O)([N-]c1ccccc1-c1ncco1)C1=CCCCC1 ZINC000585136633 1022998654 /nfs/dbraw/zinc/99/86/54/1022998654.db2.gz NRTZGRGYJQWDLX-UHFFFAOYSA-N -1 1 304.371 3.541 50 0 DHAAMM C[C@@H]([N-]C(=S)C(=O)Nc1ccc(Cl)cc1)c1ccccc1 ZINC000004813511 181155467 /nfs/dbraw/zinc/15/54/67/181155467.db2.gz BNCWPFBNROJLPA-LLVKDONJSA-N -1 1 318.829 3.957 50 0 DHAAMM Cc1nc(SCc2ccc(Cl)cc2Cl)[n-]c(=O)c1C ZINC000005155310 181211380 /nfs/dbraw/zinc/21/13/80/181211380.db2.gz LAAFNCRONFZICF-UHFFFAOYSA-N -1 1 315.225 3.986 50 0 DHAAMM CCc1cc2c(COC(=O)CCC(C)C)cc(=O)oc2cc1[O-] ZINC000006000974 181305184 /nfs/dbraw/zinc/30/51/84/181305184.db2.gz BPBAOIOQHFJSIZ-UHFFFAOYSA-N -1 1 318.369 3.540 50 0 DHAAMM O=S(=O)([N-]c1cc(Cl)cc(Cl)c1)c1cccc(F)c1 ZINC000006505844 181347445 /nfs/dbraw/zinc/34/74/45/181347445.db2.gz ICOPHDJLOLXKRU-UHFFFAOYSA-N -1 1 320.172 3.933 50 0 DHAAMM CCCOc1ccc(Nc2nc(-c3ccccc3)cc(=O)[n-]2)cc1 ZINC000008844092 181587933 /nfs/dbraw/zinc/58/79/33/181587933.db2.gz DUIOOQMMCZXBQO-UHFFFAOYSA-N -1 1 321.380 3.969 50 0 DHAAMM CCOc1cc(C=C2SC(=O)[N-]C2=O)ccc1O[C@H](C)CC ZINC000013843897 181906556 /nfs/dbraw/zinc/90/65/56/181906556.db2.gz LPQQVNKVHYOADV-AHEVQNHNSA-N -1 1 321.398 3.587 50 0 DHAAMM COc1cccc(-c2noc([N-]c3ccc(F)cc3)n2)c1OC ZINC000020996811 182257905 /nfs/dbraw/zinc/25/79/05/182257905.db2.gz QCBYKWVDGHLTEK-UHFFFAOYSA-N -1 1 315.304 3.637 50 0 DHAAMM CCCc1nnc(NC(=O)c2cc3ccccc3cc2[O-])s1 ZINC000022746480 182332471 /nfs/dbraw/zinc/33/24/71/182332471.db2.gz FILPAGSPYHUSNW-UHFFFAOYSA-N -1 1 313.382 3.602 50 0 DHAAMM CCCC[N-]S(=O)(=O)c1cc(Cl)c(Cl)cc1Cl ZINC000003672493 257267367 /nfs/dbraw/zinc/26/73/67/257267367.db2.gz JOJDNFQDJKEBRK-UHFFFAOYSA-N -1 1 316.637 3.725 50 0 DHAAMM CC(=O)c1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2C)cc1 ZINC000007402724 563906131 /nfs/dbraw/zinc/90/61/31/563906131.db2.gz ZXQZYPZYXZSXEG-UHFFFAOYSA-N -1 1 323.801 3.652 50 0 DHAAMM Cc1cc(=O)[n-]c(SCC(=O)c2ccc(C(C)(C)C)cc2)n1 ZINC000009143521 563953524 /nfs/dbraw/zinc/95/35/24/563953524.db2.gz QMAHTCRPGFEJOU-UHFFFAOYSA-N -1 1 316.426 3.763 50 0 DHAAMM CCCCc1ccc([N-]S(=O)(=O)c2cccc(F)c2)cc1 ZINC000068732632 563443040 /nfs/dbraw/zinc/44/30/40/563443040.db2.gz BETKBXCQMKFHSI-UHFFFAOYSA-N -1 1 307.390 3.969 50 0 DHAAMM Cc1oc2cc(Br)c([O-])cc2c1C(=O)OC(C)C ZINC000000086253 563214523 /nfs/dbraw/zinc/21/45/23/563214523.db2.gz JXFUPKNFRIURPJ-UHFFFAOYSA-N -1 1 313.147 3.775 50 0 DHAAMM Cc1c(Cl)cccc1[N-]S(=O)(=O)c1ccc(F)c(F)c1 ZINC000007402806 563338692 /nfs/dbraw/zinc/33/86/92/563338692.db2.gz VQYVUOVNQWJBKE-UHFFFAOYSA-N -1 1 317.744 3.727 50 0 DHAAMM O=c1[n-]c(SCc2c(F)cccc2Cl)nc2c1CCCC2 ZINC000008587325 563347762 /nfs/dbraw/zinc/34/77/62/563347762.db2.gz ASRLOFYSCJVIKW-UHFFFAOYSA-N -1 1 324.808 3.734 50 0 DHAAMM CCc1ccc2[n-]cc(C(=O)c3ccc(C)c(C)c3)c(=O)c2c1 ZINC000000248771 563581820 /nfs/dbraw/zinc/58/18/20/563581820.db2.gz LABSXPQPPGNCNE-UHFFFAOYSA-N -1 1 305.377 3.938 50 0 DHAAMM Cc1ccc([O-])c(C(=O)c2cnc3c(c2)COc2ccccc2-3)c1 ZINC000000366902 563590810 /nfs/dbraw/zinc/59/08/10/563590810.db2.gz FZJFVIYSBBBFGW-UHFFFAOYSA-N -1 1 317.344 3.886 50 0 DHAAMM O=S(=O)([N-]c1ccc(C(F)(F)F)cc1)c1ccc(F)cc1 ZINC000000272498 563629129 /nfs/dbraw/zinc/62/91/29/563629129.db2.gz JKZBCJRUOWFLEI-UHFFFAOYSA-N -1 1 319.279 3.645 50 0 DHAAMM CC(C)(C)c1ccc(CCC(=O)[N-]OCC(F)(F)F)cc1 ZINC000084284375 563825771 /nfs/dbraw/zinc/82/57/71/563825771.db2.gz ZVOCDDLWUBPGOF-UHFFFAOYSA-N -1 1 303.324 3.527 50 0 DHAAMM O=C([N-]c1nncs1)c1sc2cccc(F)c2c1Cl ZINC000006861925 563896978 /nfs/dbraw/zinc/89/69/78/563896978.db2.gz PIFYEIQWZRETBA-UHFFFAOYSA-N -1 1 313.766 3.798 50 0 DHAAMM O=c1cc(C(F)(F)F)nc(SC/C=C/c2ccccc2)[n-]1 ZINC000013115372 563929377 /nfs/dbraw/zinc/92/93/77/563929377.db2.gz SBMCBRKGJURNFX-QPJJXVBHSA-N -1 1 312.316 3.594 50 0 DHAAMM O=C([O-])[C@H]1CCCCN1Cc1cc(C(F)(F)F)ccc1Cl ZINC000263375557 563945797 /nfs/dbraw/zinc/94/57/97/563945797.db2.gz AJIXXQNRPZWELF-GFCCVEGCSA-N -1 1 321.726 3.798 50 0 DHAAMM Cc1ccccc1-c1nc(-c2ccc([O-])c(C(N)=O)c2)cs1 ZINC000008225695 563947145 /nfs/dbraw/zinc/94/71/45/563947145.db2.gz YBVQBAJGJZRJEX-UHFFFAOYSA-N -1 1 310.378 3.590 50 0 DHAAMM Cc1sc2nc(-c3coc(C(C)(C)C)n3)[n-]c(=O)c2c1C ZINC000952994137 1032681235 /nfs/dbraw/zinc/68/12/35/1032681235.db2.gz MIYVRFXATXTJCH-UHFFFAOYSA-N -1 1 303.387 3.966 50 0 DHAAMM CC(C)(C)c1ccc(CSc2nc3c(c(=O)[n-]2)CCC3)cc1 ZINC000004342338 181100241 /nfs/dbraw/zinc/10/02/41/181100241.db2.gz IJLPBGMOAHRDBU-UHFFFAOYSA-N -1 1 314.454 3.848 50 0 DHAAMM CCc1cc(=O)[n-]c(SCc2ccc(C(F)(F)F)cc2)n1 ZINC000005155033 181210893 /nfs/dbraw/zinc/21/08/93/181210893.db2.gz CKDAXGQHNYIEMU-UHFFFAOYSA-N -1 1 314.332 3.643 50 0 DHAAMM COc1ccc(-c2nc3c(c(=O)[n-]2)Cc2ccccc2O3)cc1 ZINC000006748400 181382496 /nfs/dbraw/zinc/38/24/96/181382496.db2.gz ANFTWNHMYPVZAD-UHFFFAOYSA-N -1 1 306.321 3.554 50 0 DHAAMM COc1ccc(-c2nc3c(c(=O)[n-]2)Cc2cc(C)ccc2O3)cc1 ZINC000006748462 181382544 /nfs/dbraw/zinc/38/25/44/181382544.db2.gz YLRMABMEMNBWKA-UHFFFAOYSA-N -1 1 320.348 3.863 50 0 DHAAMM O=S(=O)([N-]c1ccc(F)cc1)c1cccc(C(F)(F)F)c1 ZINC000000463903 331462939 /nfs/dbraw/zinc/46/29/39/331462939.db2.gz LEZFKZUWSULHHS-UHFFFAOYSA-N -1 1 319.279 3.645 50 0 DHAAMM CCCSc1nc(=O)c2sc3c(c2[n-]1)CO[C@@](C)(CC)C3 ZINC000011328250 563358157 /nfs/dbraw/zinc/35/81/57/563358157.db2.gz OPHLVKGFJCPXCT-HNNXBMFYSA-N -1 1 324.471 3.728 50 0 DHAAMM Cc1ccc(CN[C@H](c2ccc(C)cc2C)[P@](=O)([O-])O)cc1 ZINC000012997472 563376405 /nfs/dbraw/zinc/37/64/05/563376405.db2.gz JSHUXALHHSMGIJ-KRWDZBQOSA-N -1 1 319.341 3.578 50 0 DHAAMM Cc1ccc2nc(-c3cc(Cl)ccc3OCC(=O)[O-])[nH]c2c1 ZINC000067725820 563489556 /nfs/dbraw/zinc/48/95/56/563489556.db2.gz MLEDTWUBJJHIOC-UHFFFAOYSA-N -1 1 316.744 3.655 50 0 DHAAMM COc1ccc(-c2ncncc2-c2ccccc2OC)c([O-])c1 ZINC000005426276 563621505 /nfs/dbraw/zinc/62/15/05/563621505.db2.gz VRNQCVVMWPXUMZ-UHFFFAOYSA-N -1 1 308.337 3.533 50 0 DHAAMM CC[C@@H](NC(=O)Cc1ccc([O-])c(Cl)c1)c1ncccc1C ZINC000219649460 563721372 /nfs/dbraw/zinc/72/13/72/563721372.db2.gz NKEORQMJMSQWBB-CQSZACIVSA-N -1 1 318.804 3.559 50 0 DHAAMM O=C(NCCc1ccc(F)cc1)c1cc2ccccc2cc1[O-] ZINC000012786170 563831588 /nfs/dbraw/zinc/83/15/88/563831588.db2.gz CPOFAZUZAKZFPU-UHFFFAOYSA-N -1 1 309.340 3.657 50 0 DHAAMM Cc1nc2ccc([N-]S(=O)(=O)c3cccc(F)c3)cc2s1 ZINC000007505253 563907480 /nfs/dbraw/zinc/90/74/80/563907480.db2.gz SFAZICJLTGYEKQ-UHFFFAOYSA-N -1 1 322.386 3.545 50 0 DHAAMM Clc1ccc(-c2[nH]ncc2-c2nnc(-c3ccncc3)o2)cc1 ZINC000170637965 563913782 /nfs/dbraw/zinc/91/37/82/563913782.db2.gz HTCTUUIFZKIQEZ-UHFFFAOYSA-N -1 1 323.743 3.842 50 0 DHAAMM CC(=O)c1ccc([N-]S(=O)(=O)c2cc(C)c(C)cc2C)cc1 ZINC000252488350 563915998 /nfs/dbraw/zinc/91/59/98/563915998.db2.gz IPYICWFENRBCLC-UHFFFAOYSA-N -1 1 317.410 3.615 50 0 DHAAMM CCOc1ccc(-c2ncncc2-c2ccccc2OC)c([O-])c1 ZINC000013125503 563929262 /nfs/dbraw/zinc/92/92/62/563929262.db2.gz VYFLFJZMBPKSFZ-UHFFFAOYSA-N -1 1 322.364 3.924 50 0 DHAAMM Cc1ccc(S(=O)(=O)[N-]c2ccc3[nH]cc(Cl)c3c2)cc1 ZINC000000114784 180696796 /nfs/dbraw/zinc/69/67/96/180696796.db2.gz CPSRXADKKBCMHA-UHFFFAOYSA-N -1 1 320.801 3.931 50 0 DHAAMM CSc1nc2c(c(=O)[n-]1)C1(CCCCC1)Cc1ccccc1-2 ZINC000005072966 181201052 /nfs/dbraw/zinc/20/10/52/181201052.db2.gz FMBPWIGDBKLIDJ-UHFFFAOYSA-N -1 1 312.438 3.917 50 0 biogenic DHAAMM C[C@@H](c1n[n-]c(=S)n1C)c1ncc(C(F)(F)F)cc1Cl ZINC000005721077 181276606 /nfs/dbraw/zinc/27/66/06/181276606.db2.gz IVJHUNBSVMNNOX-RXMQYKEDSA-N -1 1 322.743 3.697 50 0 DHAAMM Cc1cccc2c1Oc1nc(-c3ccc(F)cc3)[n-]c(=O)c1C2 ZINC000006748488 181382410 /nfs/dbraw/zinc/38/24/10/181382410.db2.gz RJTHPIRZILWEOW-UHFFFAOYSA-N -1 1 308.312 3.993 50 0 DHAAMM C[C@H](Oc1ccc(Cl)cc1Cl)c1n[n-]c(=S)n1C ZINC000006763619 181385309 /nfs/dbraw/zinc/38/53/09/181385309.db2.gz BQBBYASDIKCXHE-LURJTMIESA-N -1 1 304.202 3.924 50 0 DHAAMM Cc1cc(Cl)ccc1[N-]S(=O)(=O)c1cc(F)cc(F)c1 ZINC000016101574 182034370 /nfs/dbraw/zinc/03/43/70/182034370.db2.gz CGUJHWJSIZPGRN-UHFFFAOYSA-N -1 1 317.744 3.727 50 0 DHAAMM CCOc1cc(C=C2SC(=S)[N-]C2=O)cc(Cl)c1O ZINC000001001299 257219539 /nfs/dbraw/zinc/21/95/39/257219539.db2.gz HKVQFQDFGYGDCE-WEVVVXLNSA-N -1 1 315.803 3.773 50 0 DHAAMM CCCCc1c(COC)nc(SCc2ccccc2)[n-]c1=O ZINC000075279696 563862865 /nfs/dbraw/zinc/86/28/65/563862865.db2.gz JHYCUZNREDYQOV-UHFFFAOYSA-N -1 1 318.442 3.551 50 0 DHAAMM CCCc1cc(=O)[n-]c(SCCOc2ccc(Cl)cc2)n1 ZINC000008578903 563348082 /nfs/dbraw/zinc/34/80/82/563348082.db2.gz XGRWVCJVRGGKOQ-UHFFFAOYSA-N -1 1 324.833 3.547 50 0 DHAAMM Cc1nc2cc([N-]S(=O)(=O)c3cc(C)ccc3C)ccc2o1 ZINC000008110307 563946622 /nfs/dbraw/zinc/94/66/22/563946622.db2.gz IYXOTENNPZDUEB-UHFFFAOYSA-N -1 1 316.382 3.554 50 0 DHAAMM Cc1csc(C2(NCc3ccc(C(=O)[O-])cc3)CCCC2)n1 ZINC000263568300 563947664 /nfs/dbraw/zinc/94/76/64/563947664.db2.gz GYBMYPALTGGUAT-UHFFFAOYSA-N -1 1 316.426 3.709 50 0 DHAAMM O=c1[n-]c(SCc2cccc(Cl)c2)nc2c1CCCC2 ZINC000008606926 563949423 /nfs/dbraw/zinc/94/94/23/563949423.db2.gz NHOJQCBLFUKOTJ-UHFFFAOYSA-N -1 1 306.818 3.594 50 0 DHAAMM Cc1cc([N-]c2nnc(C(F)F)o2)cnc1N1CCCC[C@H]1C ZINC000293250283 1021358571 /nfs/dbraw/zinc/35/85/71/1021358571.db2.gz WOFZULPOVRTRLX-SNVBAGLBSA-N -1 1 323.347 3.833 50 0 DHAAMM COc1ccc(N(C(=O)c2ccccc2[O-])[C@H](C)C2CC2)cc1 ZINC000000189275 1036745992 /nfs/dbraw/zinc/74/59/92/1036745992.db2.gz KVRWQPLSDUXOHQ-CYBMUJFWSA-N -1 1 311.381 3.846 50 0 DHAAMM O=C(c1ccc2ccccc2c1[O-])N1CCC(C(F)(F)F)CC1 ZINC000173011063 1040131720 /nfs/dbraw/zinc/13/17/20/1040131720.db2.gz UVZGGASANLDOCL-UHFFFAOYSA-N -1 1 323.314 3.960 50 0 DHAAMM COc1cccc([N-]S(=O)(=O)c2ccc3ccccc3c2)c1 ZINC000000326730 180759958 /nfs/dbraw/zinc/75/99/58/180759958.db2.gz MWDGAYDPUJTKCQ-UHFFFAOYSA-N -1 1 313.378 3.649 50 0 DHAAMM CC[C@@H](C)N1C(=O)S/C(=C/c2ccc([O-])c(Cl)c2)C1=O ZINC000004695941 181137634 /nfs/dbraw/zinc/13/76/34/181137634.db2.gz AFOCPTNORZQPOT-LQGZHCLWSA-N -1 1 311.790 3.880 50 0 DHAAMM COc1ccc(-c2n[n-]c(=S)n2CCc2ccccc2)cc1 ZINC000006373060 181335171 /nfs/dbraw/zinc/33/51/71/181335171.db2.gz YZDOZPIHHXGNSF-UHFFFAOYSA-N -1 1 311.410 3.859 50 0 DHAAMM COc1ccccc1-c1n[n-]c(=S)n1CCc1ccccc1 ZINC000006378709 181335777 /nfs/dbraw/zinc/33/57/77/181335777.db2.gz AMLRVUFHSYKQIL-UHFFFAOYSA-N -1 1 311.410 3.859 50 0 DHAAMM COc1ccc(-c2nc3c(c(=O)[n-]2)Cc2cccc(C)c2O3)cc1 ZINC000006748481 181382719 /nfs/dbraw/zinc/38/27/19/181382719.db2.gz NZGDRXBZNURQMU-UHFFFAOYSA-N -1 1 320.348 3.863 50 0 DHAAMM CCc1cccc(N[C@H](c2cccc(C)c2)[P@](=O)([O-])O)c1 ZINC000024769781 182390754 /nfs/dbraw/zinc/39/07/54/182390754.db2.gz XKCTUHVEGRJLCZ-INIZCTEOSA-N -1 1 305.314 3.846 50 0 DHAAMM CC(C)(C)[C@@H]1CCc2c(sc3ncn4c(=S)[n-]nc4c23)C1 ZINC000000442860 563254441 /nfs/dbraw/zinc/25/44/41/563254441.db2.gz MUUGSJVDJUNHBI-MRVPVSSYSA-N -1 1 318.471 3.779 50 0 DHAAMM O=S(=O)([N-]c1ccccc1F)c1c(Cl)cccc1Cl ZINC000000466100 563259577 /nfs/dbraw/zinc/25/95/77/563259577.db2.gz PYDYGNLVAZLKDH-UHFFFAOYSA-N -1 1 320.172 3.933 50 0 DHAAMM CCOc1ccc(Nc2nc(-c3ccccc3)cc(=O)[n-]2)cc1 ZINC000008844087 563350861 /nfs/dbraw/zinc/35/08/61/563350861.db2.gz VIGOVCANCQHKHR-UHFFFAOYSA-N -1 1 307.353 3.579 50 0 DHAAMM O=C([O-])c1cc2[nH]c(-c3ccccc3)nc2c(Br)c1 ZINC000084751666 563519608 /nfs/dbraw/zinc/51/96/08/563519608.db2.gz KIIKLJQKFMQDCI-UHFFFAOYSA-N -1 1 317.142 3.691 50 0 DHAAMM O=C1C(=C([O-])c2ccccc2)CCCC1=C(O)c1ccccc1 ZINC000100661316 563597231 /nfs/dbraw/zinc/59/72/31/563597231.db2.gz RVBGQHCKEMNVJQ-CALCHBBNSA-N -1 1 306.361 3.738 50 0 DHAAMM CCCCOc1ccc(C=C2SC(=O)[N-]C2=O)cc1OCC ZINC000002169547 563621488 /nfs/dbraw/zinc/62/14/88/563621488.db2.gz ZFDGRJLYJLYCRW-GXDHUFHOSA-N -1 1 321.398 3.588 50 0 DHAAMM CCN(C[C@H]1CCCCO1)C(=O)c1ccc2ccccc2c1[O-] ZINC000219213048 563718537 /nfs/dbraw/zinc/71/85/37/563718537.db2.gz BXUVGNKQWLZHTK-OAHLLOKOSA-N -1 1 313.397 3.577 50 0 DHAAMM CC(N=Nc1ccccc1C(=O)[O-])c1cccc(OC(F)F)c1 ZINC000252506381 563886341 /nfs/dbraw/zinc/88/63/41/563886341.db2.gz ROVGQRCTEBCLOJ-UHFFFAOYSA-N -1 1 320.295 3.822 50 0 DHAAMM CSc1cccc([N-]S(=O)(=O)c2cccc(Cl)c2)c1 ZINC000007053475 563901953 /nfs/dbraw/zinc/90/19/53/563901953.db2.gz DZQVDNBFDLUQTL-UHFFFAOYSA-N -1 1 313.831 3.863 50 0 DHAAMM CCOc1cc(C(=O)Nc2ccc(F)cc2)cc(Cl)c1[O-] ZINC000007814159 563920014 /nfs/dbraw/zinc/92/00/14/563920014.db2.gz HSQCRJBBKVNMML-UHFFFAOYSA-N -1 1 309.724 3.836 50 0 DHAAMM O=C([O-])c1ccc(CNCc2ccc(-c3ccccc3)o2)cc1 ZINC000007524239 1024655443 /nfs/dbraw/zinc/65/54/43/1024655443.db2.gz QEPVRAWYHIMLEP-UHFFFAOYSA-N -1 1 307.349 3.935 50 0 DHAAMM CC(C)N(CC(=O)[O-])Cc1ccc(-c2ccccc2Cl)o1 ZINC000263533363 1026559405 /nfs/dbraw/zinc/55/94/05/1026559405.db2.gz XUDXUJZCCOEBAF-UHFFFAOYSA-N -1 1 307.777 3.895 50 0 DHAAMM CC(C)c1ccc([N-]S(=O)(=O)c2ccc(F)c(F)c2)cc1 ZINC000003329653 181006244 /nfs/dbraw/zinc/00/62/44/181006244.db2.gz LYLBHDVRDSIMEK-UHFFFAOYSA-N -1 1 311.353 3.889 50 0 DHAAMM COc1cnc(SCc2c(Cl)cccc2Cl)[n-]c1=O ZINC000004023639 181063944 /nfs/dbraw/zinc/06/39/44/181063944.db2.gz IPTDFWMDQPMJGQ-UHFFFAOYSA-N -1 1 317.197 3.790 50 0 DHAAMM O=S(=O)([N-]c1cccc(F)c1)c1ccc2c(c1)CCCC2 ZINC000006315893 181329670 /nfs/dbraw/zinc/32/96/70/181329670.db2.gz HUZXDTXVSXOMFF-UHFFFAOYSA-N -1 1 305.374 3.505 50 0 DHAAMM CC(C)(C)c1ccccc1[N-]S(=O)(=O)c1ccc(F)cc1 ZINC000006316648 181329386 /nfs/dbraw/zinc/32/93/86/181329386.db2.gz MKUMEIITQQLLAQ-UHFFFAOYSA-N -1 1 307.390 3.924 50 0 DHAAMM O=C1[N-]C(=S)SC1=Cc1cccc(Br)c1 ZINC000016310679 182039727 /nfs/dbraw/zinc/03/97/27/182039727.db2.gz OTYMLMRHOPDJMX-YVMONPNESA-N -1 1 300.202 3.778 50 0 DHAAMM Cc1ccc(Cc2c(C)nc(Nc3ccccc3)[n-]c2=O)cc1 ZINC000016647853 182055579 /nfs/dbraw/zinc/05/55/79/182055579.db2.gz LFFLMHJCPMARPK-UHFFFAOYSA-N -1 1 305.381 3.721 50 0 DHAAMM Cc1cc(S(=O)(=O)[N-]c2ccc(F)c(Cl)c2)c(C)s1 ZINC000024070129 182374148 /nfs/dbraw/zinc/37/41/48/182374148.db2.gz LAPNNXRKZPVCEQ-UHFFFAOYSA-N -1 1 319.810 3.958 50 0 DHAAMM O=C(CCCC1CCCCC1)NCc1n[n-]c(=S)n1C1CC1 ZINC000065513296 184357984 /nfs/dbraw/zinc/35/79/84/184357984.db2.gz OKEQLYUNRDAMOH-UHFFFAOYSA-N -1 1 322.478 3.642 50 0 DHAAMM CCOc1ccc(C=C2SC(=S)[N-]C2=O)cc1OCC ZINC000029126313 257269484 /nfs/dbraw/zinc/26/94/84/257269484.db2.gz ATVVOJDARQFAJF-WQLSENKSSA-N -1 1 309.412 3.813 50 0 DHAAMM Cc1c(=O)[n-]c(SCc2nccs2)nc1-c1ccccc1 ZINC000097094777 337382077 /nfs/dbraw/zinc/38/20/77/337382077.db2.gz NBZBYSQNYZGPFT-UHFFFAOYSA-N -1 1 315.423 3.906 50 0 DHAAMM O=S(=O)([N-]c1cccc(C(F)(F)F)c1)c1ccccc1 ZINC000000102267 563217518 /nfs/dbraw/zinc/21/75/18/563217518.db2.gz YPMHGAUQQLJHJH-UHFFFAOYSA-N -1 1 301.289 3.506 50 0 DHAAMM Cc1ccc(C)c(S(=O)(=O)[N-]c2ccc3scnc3c2)c1 ZINC000000618592 563270516 /nfs/dbraw/zinc/27/05/16/563270516.db2.gz PWGKTMAHFLRPIL-UHFFFAOYSA-N -1 1 318.423 3.714 50 0 DHAAMM O=C1c2ccc([O-])cc2O/C1=C/c1cccc(Br)c1 ZINC000000538381 563415063 /nfs/dbraw/zinc/41/50/63/563415063.db2.gz ICCRISAAVHEYBU-VGOFMYFVSA-N -1 1 317.138 3.771 50 0 DHAAMM CN(CCC1CCCCC1)C(=O)c1c([O-])cnc2ccccc21 ZINC000075104872 563859683 /nfs/dbraw/zinc/85/96/83/563859683.db2.gz RKLNTNKAVUDBMU-UHFFFAOYSA-N -1 1 312.413 3.983 50 0 DHAAMM CCc1ccc([C@@H](Nc2ccc(C)c(F)c2)[P@](=O)([O-])O)cc1 ZINC000012950455 563859894 /nfs/dbraw/zinc/85/98/94/563859894.db2.gz SBYOUUJPSAZUSM-INIZCTEOSA-N -1 1 323.304 3.985 50 0 DHAAMM CCCCCCOc1ccccc1C=C1SC(=O)[N-]C1=O ZINC000007719316 563918138 /nfs/dbraw/zinc/91/81/38/563918138.db2.gz CKPNGEWSIFFGFW-KAMYIIQDSA-N -1 1 305.399 3.970 50 0 DHAAMM COc1cc(C=C2SC(=S)[N-]C2=O)ccc1OC(F)F ZINC000002631197 563920483 /nfs/dbraw/zinc/92/04/83/563920483.db2.gz BWLDWQQAEBGIBJ-WEVVVXLNSA-N -1 1 317.338 3.626 50 0 DHAAMM CCc1ccc(OC)cc1S(=O)(=O)[N-]c1cc(C)cc(C)c1 ZINC000253428165 563925335 /nfs/dbraw/zinc/92/53/35/563925335.db2.gz PIWJUESYXBXWSL-UHFFFAOYSA-N -1 1 319.426 3.675 50 0 DHAAMM COc1ccc(Oc2cncnc2-c2ccc(OC)cc2[O-])cc1 ZINC000002429791 563928437 /nfs/dbraw/zinc/92/84/37/563928437.db2.gz BWWOGHPAKMUEOD-UHFFFAOYSA-N -1 1 324.336 3.659 50 0 DHAAMM O=C(CSc1ccccc1F)[N-]C(=O)c1ccc(Cl)cc1 ZINC000003328117 181006226 /nfs/dbraw/zinc/00/62/26/181006226.db2.gz AHGLDRZOQQBICM-UHFFFAOYSA-N -1 1 323.776 3.528 50 0 DHAAMM O=C(Nc1ccc(Cl)cc1)c1cc2ccccc2o/c1=N\[O-] ZINC000004603870 181129524 /nfs/dbraw/zinc/12/95/24/181129524.db2.gz FQYKBNNKXYUQSC-MNDPQUGUSA-N -1 1 314.728 3.628 50 0 DHAAMM CCc1ccc(S(=O)(=O)[N-]c2cccc(SC)c2)cc1 ZINC000005262281 181223768 /nfs/dbraw/zinc/22/37/68/181223768.db2.gz BGQXTCGSZXZOCI-UHFFFAOYSA-N -1 1 307.440 3.772 50 0 DHAAMM CC(=O)[C@H](C)Oc1cc(=O)c2c([O-])cc(-c3ccccc3)oc-2c1 ZINC000005729892 181277635 /nfs/dbraw/zinc/27/76/35/181277635.db2.gz PHMNRRVOPYEBQP-LBPRGKRZSA-N -1 1 324.332 3.522 50 0 biogenic DHAAMM S=c1[n-]nc(Cc2cccs2)n1CCc1ccccc1 ZINC000006451273 181342117 /nfs/dbraw/zinc/34/21/17/181342117.db2.gz HZINQVVGJTZKCS-UHFFFAOYSA-N -1 1 301.440 3.836 50 0 DHAAMM CCOc1ccc(Nc2nc(C)c(CCC(C)C)c(=O)[n-]2)cc1 ZINC000008973635 181594051 /nfs/dbraw/zinc/59/40/51/181594051.db2.gz KOQLYZZCFPIPIE-UHFFFAOYSA-N -1 1 315.417 3.809 50 0 DHAAMM O=C1[N-]C(=S)SC1=Cc1ccccc1Br ZINC000016406699 182043755 /nfs/dbraw/zinc/04/37/55/182043755.db2.gz HCQIPSCNDYWABJ-YVMONPNESA-N -1 1 300.202 3.778 50 0 DHAAMM O=C1[N-]C(=O)C(=Cc2ccc(Sc3ccccc3)o2)S1 ZINC000008856454 563350618 /nfs/dbraw/zinc/35/06/18/563350618.db2.gz QWUHDPBPCOIUFU-DHZHZOJOSA-N -1 1 303.364 3.755 50 0 DHAAMM Cc1ccc([N-]S(=O)(=O)c2ccc(F)c(Cl)c2)cc1C ZINC000000074548 563213557 /nfs/dbraw/zinc/21/35/57/563213557.db2.gz WVXOIYOFWLAKKX-UHFFFAOYSA-N -1 1 313.781 3.897 50 0 DHAAMM Cc1ccccc1[N-]S(=O)(=O)c1ccc(C(F)(F)F)cc1 ZINC000007052950 563335841 /nfs/dbraw/zinc/33/58/41/563335841.db2.gz FUVAOKMHUMDHCT-UHFFFAOYSA-N -1 1 315.316 3.815 50 0 DHAAMM CCc1c([O-])nc(S[C@H](C)CC)n(C2CCCCC2)c1=O ZINC000013957328 563393450 /nfs/dbraw/zinc/39/34/50/563393450.db2.gz FTPNSDWBKKKEMJ-LLVKDONJSA-N -1 1 310.463 3.907 50 0 DHAAMM Cc1ccc(-c2n[n-]c(=S)n2CC(=O)Nc2ccccc2)cc1 ZINC000012998192 563873921 /nfs/dbraw/zinc/87/39/21/563873921.db2.gz KEISMVDQYKZBBG-UHFFFAOYSA-N -1 1 324.409 3.555 50 0 DHAAMM O=C1[N-]C(=O)C(=Cc2ccc3noc(-c4ccccc4)c3c2)S1 ZINC000007616097 563917341 /nfs/dbraw/zinc/91/73/41/563917341.db2.gz DDNDABHHWFQPBA-NTEUORMPSA-N -1 1 322.345 3.819 50 0 DHAAMM O=c1[n-]n(C2CCCC2)c2c1[C@H](C(F)(F)F)SCC(=O)N2 ZINC000079490267 563930572 /nfs/dbraw/zinc/93/05/72/563930572.db2.gz ZKMXQPVZNRJUGP-SECBINFHSA-N -1 1 321.324 3.642 50 0 DHAAMM O=S(=O)([N-]c1cccc2cnccc21)c1ccc(Cl)cc1 ZINC000028248580 563939158 /nfs/dbraw/zinc/93/91/58/563939158.db2.gz SVIHXNLSVUDCSL-UHFFFAOYSA-N -1 1 318.785 3.689 50 0 DHAAMM CC(C)c1ccc2nc(-c3cnn(C(C)(C)C)c3)[n-]c(=O)c2c1 ZINC000136531254 568413696 /nfs/dbraw/zinc/41/36/96/568413696.db2.gz CTLARDCFZWOPIA-UHFFFAOYSA-N -1 1 310.401 3.665 50 0 DHAAMM O=C([O-])c1ccc2nc(/C=C/c3cc(F)c(O)c(F)c3)oc2c1 ZINC000328597410 231238769 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307.390 3.924 50 0 DHAAMM Cc1nc2ccc([N-]S(=O)(=O)c3ccc(F)cc3)cc2s1 ZINC000003326401 181005391 /nfs/dbraw/zinc/00/53/91/181005391.db2.gz ZIEDBHZANPUQSY-UHFFFAOYSA-N -1 1 322.386 3.545 50 0 DHAAMM O=C([N-]c1nnc(-c2ccccc2)s1)c1c(F)cccc1F ZINC000004072401 181069759 /nfs/dbraw/zinc/06/97/59/181069759.db2.gz UOKTWEAMCAIDID-UHFFFAOYSA-N -1 1 317.320 3.736 50 0 DHAAMM Cc1ccc2c(c1)Cc1c(=O)[n-]c(-c3cccc(O)c3)nc1O2 ZINC000004320250 181097204 /nfs/dbraw/zinc/09/72/04/181097204.db2.gz NZUOGWKSPYTYFK-UHFFFAOYSA-N -1 1 306.321 3.560 50 0 DHAAMM O=C(Nc1cccc(Cl)c1)c1cc2ccccc2o/c1=N\[O-] ZINC000004674691 181135244 /nfs/dbraw/zinc/13/52/44/181135244.db2.gz CZZHVWKAYFPIIV-MNDPQUGUSA-N -1 1 314.728 3.628 50 0 DHAAMM O=c1cc(-c2ccccc2)nc(SCCc2ccccc2)[n-]1 ZINC000005154875 181211164 /nfs/dbraw/zinc/21/11/64/181211164.db2.gz ATXLKFKUPVDOQT-UHFFFAOYSA-N -1 1 308.406 3.772 50 0 DHAAMM Cc1ccc([N-]S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1 ZINC000005392712 181238967 /nfs/dbraw/zinc/23/89/67/181238967.db2.gz COBYFWXFIUATQU-UHFFFAOYSA-N -1 1 315.316 3.815 50 0 DHAAMM CC(=O)[C@@H](C)Oc1cc(=O)c2c([O-])cc(-c3ccccc3)oc-2c1 ZINC000005729964 181277561 /nfs/dbraw/zinc/27/75/61/181277561.db2.gz PHMNRRVOPYEBQP-GFCCVEGCSA-N -1 1 324.332 3.522 50 0 biogenic DHAAMM CC(C)c1cc(-c2n[n-]c(=S)n2C[C@H]2CCCO2)cs1 ZINC000006256974 181323628 /nfs/dbraw/zinc/32/36/28/181323628.db2.gz IEJIKBYYYPRUHN-LLVKDONJSA-N -1 1 309.460 3.972 50 0 DHAAMM CC(C)Cn1c(=S)[n-]nc1-c1ccc(Br)o1 ZINC000006493091 181345748 /nfs/dbraw/zinc/34/57/48/181345748.db2.gz HWRFRPDNARTJNC-UHFFFAOYSA-N -1 1 302.197 3.619 50 0 DHAAMM CCOc1ccccc1-c1nc2c(c(=O)[n-]1)Cc1ccccc1O2 ZINC000006748528 181382242 /nfs/dbraw/zinc/38/22/42/181382242.db2.gz ZIKJKQLRAQNYHN-UHFFFAOYSA-N -1 1 320.348 3.944 50 0 DHAAMM O=S(=O)([N-]c1ccc(Cl)c(Cl)c1)c1cccc(F)c1 ZINC000016101144 182034278 /nfs/dbraw/zinc/03/42/78/182034278.db2.gz JZUYJYKKLOUOSJ-UHFFFAOYSA-N -1 1 320.172 3.933 50 0 DHAAMM [O-]c1cc(-c2ccc(Br)cc2)sc(=S)n1 ZINC000018121874 182094168 /nfs/dbraw/zinc/09/41/68/182094168.db2.gz KDUUJKNVUZRQLM-UHFFFAOYSA-N -1 1 300.202 3.595 50 0 DHAAMM O=c1cc(-c2ccc(Br)cc2)sc(=S)[n-]1 ZINC000018121874 182094169 /nfs/dbraw/zinc/09/41/69/182094169.db2.gz KDUUJKNVUZRQLM-UHFFFAOYSA-N -1 1 300.202 3.595 50 0 DHAAMM Cc1cc(S(=O)(=O)[N-]c2ccc3c(c2)CCC3)c(C)s1 ZINC000024070553 182374272 /nfs/dbraw/zinc/37/42/72/182374272.db2.gz FLMMIKLHNQEJCJ-UHFFFAOYSA-N -1 1 307.440 3.654 50 0 DHAAMM Cc1ccc(-c2nc3nc(-c4ccccc4)oc3c(=O)[n-]2)cc1 ZINC000041155038 183178508 /nfs/dbraw/zinc/17/85/08/183178508.db2.gz OTSABKYJBDGQAN-UHFFFAOYSA-N -1 1 303.321 3.966 50 0 DHAAMM Cc1cccc(S(=O)(=O)[N-]c2cccc(-n3cccc3)c2)c1 ZINC000058279776 184099066 /nfs/dbraw/zinc/09/90/66/184099066.db2.gz CZAGUEGYAFWFRR-UHFFFAOYSA-N -1 1 312.394 3.587 50 0 DHAAMM Cc1nnc([N-]C(=O)c2sc3ccccc3c2Cl)s1 ZINC000000121943 563220636 /nfs/dbraw/zinc/22/06/36/563220636.db2.gz UPISWJXXRWYHSQ-UHFFFAOYSA-N -1 1 309.803 3.967 50 0 DHAAMM O=S(=O)([N-]c1cccc2ccccc21)c1ccc(F)cc1 ZINC000000156189 563225953 /nfs/dbraw/zinc/22/59/53/563225953.db2.gz SHDXDMZWPDHABV-UHFFFAOYSA-N -1 1 301.342 3.780 50 0 DHAAMM CC(C)(C)c1cc(Cl)c([O-])c(NC(=O)c2cccnc2)c1 ZINC000000206262 563230513 /nfs/dbraw/zinc/23/05/13/563230513.db2.gz ZXYNSYVOUAGERA-UHFFFAOYSA-N -1 1 304.777 3.990 50 0 DHAAMM Cc1cc([N-]S(=O)(=O)c2ccc(F)c(F)c2)ccc1Cl ZINC000095067918 563528245 /nfs/dbraw/zinc/52/82/45/563528245.db2.gz SGMCRWDLYYWRMC-UHFFFAOYSA-N -1 1 317.744 3.727 50 0 DHAAMM CCCc1cc(=O)[n-]c(S[C@@H](C)C(=O)c2ccc(C)cc2)n1 ZINC000014092669 563559464 /nfs/dbraw/zinc/55/94/64/563559464.db2.gz UWUBSIUMQJGYOK-LBPRGKRZSA-N -1 1 316.426 3.807 50 0 DHAAMM Cc1ccc([N-]S(=O)(=O)c2ccc(F)cc2Cl)c(C)c1 ZINC000044253156 563598869 /nfs/dbraw/zinc/59/88/69/563598869.db2.gz OKQMOUHIXBMPNT-UHFFFAOYSA-N -1 1 313.781 3.897 50 0 DHAAMM Cc1[nH]nc2c1[C@H](c1ccc([O-])c(Cl)c1)SCC(=O)N2 ZINC000044901270 563686138 /nfs/dbraw/zinc/68/61/38/563686138.db2.gz AZWNYJXMUJYVKX-LBPRGKRZSA-N -1 1 309.778 3.501 50 0 DHAAMM Cc1cccc(-c2n[n-]c(=S)n2CC(=O)Nc2ccccc2)c1 ZINC000012997420 563873877 /nfs/dbraw/zinc/87/38/77/563873877.db2.gz TUSGDCLWRDETRB-UHFFFAOYSA-N -1 1 324.409 3.555 50 0 DHAAMM CC(=O)c1cccc(NC(=O)Nc2ccc([O-])c(Cl)c2)c1 ZINC000170609661 563907679 /nfs/dbraw/zinc/90/76/79/563907679.db2.gz YZBKRUMZTWYKBE-UHFFFAOYSA-N -1 1 304.733 3.892 50 0 DHAAMM CSc1ccc([N-]S(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000007745658 563918822 /nfs/dbraw/zinc/91/88/22/563918822.db2.gz KUTXXRAXFUWRLP-UHFFFAOYSA-N -1 1 313.831 3.863 50 0 DHAAMM CCOc1cc(-c2n[n-]c(=S)n2CC)ccc1OC(F)F ZINC000008484678 563948874 /nfs/dbraw/zinc/94/88/74/563948874.db2.gz OQBFKZCMLVFVPC-UHFFFAOYSA-N -1 1 315.345 3.628 50 0 DHAAMM CC(N=Nc1ccc(C(=O)[O-])cc1)c1ccccc1OC(F)F ZINC000254834054 1038162112 /nfs/dbraw/zinc/16/21/12/1038162112.db2.gz RZANSHZRRHMYNH-UHFFFAOYSA-N -1 1 320.295 3.822 50 0 DHAAMM Cc1ccc([N-]S(=O)(=O)c2cccc3c(O)cccc32)cc1 ZINC000003991809 181060832 /nfs/dbraw/zinc/06/08/32/181060832.db2.gz DWKIRPXJXGHLCU-UHFFFAOYSA-N -1 1 313.378 3.655 50 0 DHAAMM O=S(=O)([N-]c1ccccc1Cl)c1ccc(Cl)cc1F ZINC000006510597 181348127 /nfs/dbraw/zinc/34/81/27/181348127.db2.gz XTLIOQVSALKJPQ-UHFFFAOYSA-N -1 1 320.172 3.933 50 0 DHAAMM COc1cccc2c1Oc1nc(-c3ccccc3C)[n-]c(=O)c1C2 ZINC000006748524 181382485 /nfs/dbraw/zinc/38/24/85/181382485.db2.gz MSMFFVCQTJAZFD-UHFFFAOYSA-N -1 1 320.348 3.863 50 0 DHAAMM Cc1ccc(S(=O)(=O)[N-]c2cccc(C(F)(F)F)c2)cc1 ZINC000000364427 563245534 /nfs/dbraw/zinc/24/55/34/563245534.db2.gz LAQWXSZWFLYJOE-UHFFFAOYSA-N -1 1 315.316 3.815 50 0 DHAAMM CCOc1cc(S(=O)(=O)[N-]c2ccccc2CC)ccc1F ZINC000000384726 563248668 /nfs/dbraw/zinc/24/86/68/563248668.db2.gz DSZVTAHOYXABPN-UHFFFAOYSA-N -1 1 323.389 3.588 50 0 DHAAMM Cc1cc(OCC(=O)c2ccc([O-])cc2O)ccc1C(C)C ZINC000001792409 563295823 /nfs/dbraw/zinc/29/58/23/563295823.db2.gz BZBLPIWJDLOVQI-UHFFFAOYSA-N -1 1 300.354 3.791 50 0 DHAAMM CC(C)(C)c1ccc(OCC(=O)c2ccc([O-])cc2O)cc1 ZINC000000137308 563571945 /nfs/dbraw/zinc/57/19/45/563571945.db2.gz JFZTZYFOFIIATR-UHFFFAOYSA-N -1 1 300.354 3.657 50 0 DHAAMM CCCc1cc(=O)[n-]c(SCc2csc(C3CC3)n2)n1 ZINC000124531017 563600644 /nfs/dbraw/zinc/60/06/44/563600644.db2.gz WMZPZJPEBGUGIT-UHFFFAOYSA-N -1 1 307.444 3.761 50 0 DHAAMM Cc1ccc(-c2nc(-c3ccc([O-])c(C(N)=O)c3)cs2)cc1 ZINC000007007298 563901220 /nfs/dbraw/zinc/90/12/20/563901220.db2.gz NBQWWRLHZHWFJW-UHFFFAOYSA-N -1 1 310.378 3.590 50 0 DHAAMM CC(C)n1ncc2c1NC(=O)C[C@H]2c1ccc([O-])c(Cl)c1 ZINC000071283436 563909144 /nfs/dbraw/zinc/90/91/44/563909144.db2.gz BUWNJXOSVXAHQC-JTQLQIEISA-N -1 1 305.765 3.947 50 0 DHAAMM Cc1noc(C)c1[C@H]1SC(C)=Nc2c1c(=O)[n-]n2C(C)C ZINC000071287590 563909265 /nfs/dbraw/zinc/90/92/65/563909265.db2.gz XPUZHVKAOBOOPX-GFCCVEGCSA-N -1 1 306.391 3.661 50 0 DHAAMM CC(C)(C)C(=O)Nc1ccc([O-])c(-c2nc3cnccc3o2)c1 ZINC000032089683 563945387 /nfs/dbraw/zinc/94/53/87/563945387.db2.gz NQCDKHRYRIHQTO-UHFFFAOYSA-N -1 1 311.341 3.580 50 0 DHAAMM CCOc1cccc([N-]S(=O)(=O)c2ccc(Cl)cc2)c1 ZINC000013632174 568412541 /nfs/dbraw/zinc/41/25/41/568412541.db2.gz ZQYWZEQBCZIIJR-UHFFFAOYSA-N -1 1 311.790 3.540 50 0 DHAAMM CSc1ccccc1[N-]C(=O)c1cc(-c2ccco2)on1 ZINC000003908420 181056748 /nfs/dbraw/zinc/05/67/48/181056748.db2.gz KJKWSUWHLDIQLB-UHFFFAOYSA-N -1 1 300.339 3.909 50 0 DHAAMM O=S(=O)([N-]c1ccc2cc[nH]c2c1)c1cccc(Cl)c1 ZINC000074842560 191370769 /nfs/dbraw/zinc/37/07/69/191370769.db2.gz WTYUSYBRUYMLSL-UHFFFAOYSA-N -1 1 306.774 3.622 50 0 DHAAMM O=S(=O)([N-]c1ccc2c[nH]nc2c1)c1ccc2ccccc2c1 ZINC000005264951 181223555 /nfs/dbraw/zinc/22/35/55/181223555.db2.gz VCLJXZOTSRUVNN-UHFFFAOYSA-N -1 1 323.377 3.517 50 0 DHAAMM CCOc1cccc(-c2nc3c(c(=O)[n-]2)Cc2ccccc2O3)c1 ZINC000006748406 181382283 /nfs/dbraw/zinc/38/22/83/181382283.db2.gz CALPWJLCOJOSCD-UHFFFAOYSA-N -1 1 320.348 3.944 50 0 DHAAMM CC(C)c1ccc([N-]S(=O)(=O)c2cc(F)cc(F)c2)cc1 ZINC000016125767 182034974 /nfs/dbraw/zinc/03/49/74/182034974.db2.gz JOQPFRLHWDJGMX-UHFFFAOYSA-N -1 1 311.353 3.889 50 0 DHAAMM O=C(c1cncc([O-])c1)N1CCCCC[C@H]1/C=C/c1ccccc1 ZINC000547763766 341231036 /nfs/dbraw/zinc/23/10/36/341231036.db2.gz GJOCOEVZNMLIRA-ZGKFYVQTSA-N -1 1 322.408 3.885 50 0 DHAAMM [O-]c1cc2nc(-c3ccc(O)cc3)oc2c(Br)c1 ZINC000000009308 563211152 /nfs/dbraw/zinc/21/11/52/563211152.db2.gz BAAILVWEAXFTSF-UHFFFAOYSA-N -1 1 306.115 3.669 50 0 in-vivo DHAAMM O=C(Nc1ccc(F)cc1)c1cc(Br)ccc1[O-] ZINC000000072076 563213541 /nfs/dbraw/zinc/21/35/41/563213541.db2.gz YENVFLFGMBLPBX-UHFFFAOYSA-N -1 1 310.122 3.546 50 0 DHAAMM COc1cc(C(=O)Nc2cc(C)cc(C)c2)cc(Cl)c1[O-] ZINC000014136322 563396460 /nfs/dbraw/zinc/39/64/60/563396460.db2.gz LERXPPRKVGHXFD-UHFFFAOYSA-N -1 1 305.761 3.923 50 0 DHAAMM Cc1oc(C)c2c1c([O-])cc(-c1ccc3c(c1)OCO3)cc2=O ZINC000000519624 563448190 /nfs/dbraw/zinc/44/81/90/563448190.db2.gz KUNCCHQYTSAMGX-UHFFFAOYSA-N -1 1 310.305 3.511 50 0 biogenic DHAAMM C[NH+](C)CCN(Cc1ccsc1)Cc1ccc([O-])c(Cl)c1 ZINC000055254092 563472824 /nfs/dbraw/zinc/47/28/24/563472824.db2.gz CNOMGRYDFHCPMT-UHFFFAOYSA-N -1 1 324.877 3.671 50 0 DHAAMM O=C(CSc1nc(=O)c2sccc2[n-]1)c1ccc(F)cc1 ZINC000012915875 563853759 /nfs/dbraw/zinc/85/37/59/563853759.db2.gz HHEDYCCUJLBNEF-UHFFFAOYSA-N -1 1 320.370 3.511 50 0 DHAAMM O=c1cc(-c2ccccc2)nc(NN=Cc2ccccc2Cl)[n-]1 ZINC000252635568 563887933 /nfs/dbraw/zinc/88/79/33/563887933.db2.gz WYXMQVUBZWUYKS-UHFFFAOYSA-N -1 1 324.771 3.949 50 0 DHAAMM CCCc1ccc(S(=O)(=O)[N-]c2cc(F)ccc2C)cc1 ZINC000007405632 563906073 /nfs/dbraw/zinc/90/60/73/563906073.db2.gz NFXCWRJIABRCEN-UHFFFAOYSA-N -1 1 307.390 3.887 50 0 DHAAMM CC(=O)c1cccc(S(=O)(=O)[N-]c2cc(Cl)ccc2C)c1 ZINC000007409003 563906083 /nfs/dbraw/zinc/90/60/83/563906083.db2.gz ZVPCSDXDIBNEDO-UHFFFAOYSA-N -1 1 323.801 3.652 50 0 DHAAMM Cc1cc2cc([N-]S(=O)(=O)c3ccc(F)c(F)c3)ccc2[nH]1 ZINC000031721952 563944764 /nfs/dbraw/zinc/94/47/64/563944764.db2.gz KCOPPLSALMATMC-UHFFFAOYSA-N -1 1 322.336 3.555 50 0 DHAAMM Cc1ccc([N-]S(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1O ZINC000000365448 568421530 /nfs/dbraw/zinc/42/15/30/568421530.db2.gz OQELNTUKTOTURB-UHFFFAOYSA-N -1 1 319.426 3.799 50 0 DHAAMM Cc1nc(-c2ccc(C)cc2)sc1[C@H](C)N(C)CC(=O)[O-] ZINC000262233616 600622449 /nfs/dbraw/zinc/62/24/49/600622449.db2.gz ATDRMOJCXKSEOJ-LBPRGKRZSA-N -1 1 304.415 3.504 50 0 DHAAMM COc1ccc(-c2nc3ccc(Cl)cc3[nH]2)cc1C(=O)[O-] ZINC000142907999 1019363842 /nfs/dbraw/zinc/36/38/42/1019363842.db2.gz LWCGOGMUNHRZJT-UHFFFAOYSA-N -1 1 302.717 3.590 50 0 DHAAMM COc1ccccc1N(C(=O)c1ccccc1[O-])[C@@H](C)C1CC1 ZINC000003167975 1020104452 /nfs/dbraw/zinc/10/44/52/1020104452.db2.gz CVFINGUXDHOYNZ-ZDUSSCGKSA-N -1 1 311.381 3.846 50 0 DHAAMM Cc1ccc(-n2c3[nH]c(=S)[n-]c(=O)c3sc2=S)cc1C ZINC000067172644 1025639713 /nfs/dbraw/zinc/63/97/13/1025639713.db2.gz UIPNLLBFRYFMGV-UHFFFAOYSA-N -1 1 321.452 3.784 50 0 DHAAMM O=C([N-]c1nc[nH]n1)c1sc2cccc(Cl)c2c1Cl ZINC000026258041 1028223943 /nfs/dbraw/zinc/22/39/43/1028223943.db2.gz MCEBTSPVIGKRJZ-UHFFFAOYSA-N -1 1 313.169 3.579 50 0 DHAAMM CC(C)(C)c1ccc([N-]S(=O)(=O)c2cccc(F)c2)cc1 ZINC000004371762 181103367 /nfs/dbraw/zinc/10/33/67/181103367.db2.gz JBYXRKBCOLNWRL-UHFFFAOYSA-N -1 1 307.390 3.924 50 0 DHAAMM Cc1cc(=O)[n-]c(SCc2c(Cl)cccc2Cl)n1 ZINC000004634971 181130870 /nfs/dbraw/zinc/13/08/70/181130870.db2.gz AXQBZGHDAKYMPZ-UHFFFAOYSA-N -1 1 301.198 3.677 50 0 DHAAMM CC(=O)Nc1ccc(NC(=O)c2cc3ccccc3cc2[O-])cc1 ZINC000005160737 181211849 /nfs/dbraw/zinc/21/18/49/181211849.db2.gz MSRUOXBBGPWHEG-UHFFFAOYSA-N -1 1 320.348 3.756 50 0 DHAAMM COc1cccc([N-]S(=O)(=O)c2ccc(C(C)C)cc2)c1 ZINC000005285206 181226252 /nfs/dbraw/zinc/22/62/52/181226252.db2.gz QLSVZEZXJJVBAH-UHFFFAOYSA-N -1 1 305.399 3.619 50 0 DHAAMM Cc1ccccc1[N-]S(=O)(=O)c1cccc(C(F)(F)F)c1 ZINC000005598849 181262498 /nfs/dbraw/zinc/26/24/98/181262498.db2.gz ZYHIBMNJFPQDGF-UHFFFAOYSA-N -1 1 315.316 3.815 50 0 DHAAMM C[C@H](c1n[n-]c(=S)n1C)c1ncc(C(F)(F)F)cc1Cl ZINC000005720732 181276522 /nfs/dbraw/zinc/27/65/22/181276522.db2.gz IVJHUNBSVMNNOX-YFKPBYRVSA-N -1 1 322.743 3.697 50 0 DHAAMM COc1cccc(-c2nc3c(c(=O)[n-]2)Cc2cccc(C)c2O3)c1 ZINC000006748486 181382739 /nfs/dbraw/zinc/38/27/39/181382739.db2.gz WPZLIMGOMVRMDY-UHFFFAOYSA-N -1 1 320.348 3.863 50 0 DHAAMM O=C(Nc1c([O-])cc(Br)cc1Cl)C1CC=CC1 ZINC000408516767 257255465 /nfs/dbraw/zinc/25/54/65/257255465.db2.gz WLZBQNDSRRCCEM-UHFFFAOYSA-N -1 1 316.582 3.713 50 0 DHAAMM Cc1ccc([N-]S(=O)(=O)c2ccc(C(C)C)cc2)c(C)n1 ZINC000128756267 334896509 /nfs/dbraw/zinc/89/65/09/334896509.db2.gz ZKZYMKHXJHJWAF-UHFFFAOYSA-N -1 1 304.415 3.623 50 0 DHAAMM Cc1ccc([N-]S(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1 ZINC000007053427 563335745 /nfs/dbraw/zinc/33/57/45/563335745.db2.gz WJOACWBVNLISIO-UHFFFAOYSA-N -1 1 315.316 3.815 50 0 DHAAMM CCOc1cc(C=C2SC(=O)[N-]C2=O)ccc1O[C@@H](C)CC ZINC000001012926 563274321 /nfs/dbraw/zinc/27/43/21/563274321.db2.gz LPQQVNKVHYOADV-RSYJBZMQSA-N -1 1 321.398 3.587 50 0 DHAAMM Nc1nc(-c2ccc(Cl)cc2)cc(-c2cc(F)ccc2[O-])n1 ZINC000002505959 563304559 /nfs/dbraw/zinc/30/45/59/563304559.db2.gz LDJINJHCEONJJP-UHFFFAOYSA-N -1 1 315.735 3.891 50 0 DHAAMM Cc1cc(Cl)ccc1[N-]S(=O)(=O)c1ccc(F)c(F)c1 ZINC000007402714 563338452 /nfs/dbraw/zinc/33/84/52/563338452.db2.gz GWVMSNKAXSJVJW-UHFFFAOYSA-N -1 1 317.744 3.727 50 0 DHAAMM COc1ccc(-c2cncnc2-c2ccc(OC)cc2[O-])cc1 ZINC000012477777 563370675 /nfs/dbraw/zinc/37/06/75/563370675.db2.gz FBEYMNRNEZKVQD-UHFFFAOYSA-N -1 1 308.337 3.533 50 0 DHAAMM CCCc1c(C)nc(SCc2ccc(Cl)cc2)[n-]c1=O ZINC000013467696 563382102 /nfs/dbraw/zinc/38/21/02/563382102.db2.gz GDPNRBNWAUUGIF-UHFFFAOYSA-N -1 1 308.834 3.977 50 0 DHAAMM CCCOc1ccc2ccccc2c1C=C1SC(=O)[N-]C1=O ZINC000013843840 563390694 /nfs/dbraw/zinc/39/06/94/563390694.db2.gz WIWDZNZJLUFUSQ-GDNBJRDFSA-N -1 1 313.378 3.953 50 0 DHAAMM Cc1nc(N2CCc3ccccc3C2)[n-]c(=O)c1CCC(C)C ZINC000018203871 563415541 /nfs/dbraw/zinc/41/55/41/563415541.db2.gz PGEWHDJMWOXAAJ-UHFFFAOYSA-N -1 1 311.429 3.642 50 0 aggregator,biogenic DHAAMM CCc1ccc(S(=O)(=O)[N-]c2cccc3cnccc32)cc1 ZINC000028248463 563606143 /nfs/dbraw/zinc/60/61/43/563606143.db2.gz IMUSACRGLKOOKD-UHFFFAOYSA-N -1 1 312.394 3.598 50 0 DHAAMM 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