smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccccc1N1CCN(C(=O)c2cnc3c(c(C)nn3-c3ccccc3)c2[O-])CC1 ZINC000009316359 132230212 /nfs/dbraw/zinc/23/02/12/132230212.db2.gz NKHGPJSICHNNJE-UHFFFAOYSA-N -1 3 443.507 2.993 50 0 IFAAHM CCOC(=O)C1CCN([C@H](c2sc3ncnn3c2[O-])c2ccc(OC)c(OC)c2)CC1 ZINC000022609353 520582318 /nfs/dbraw/zinc/58/23/18/520582318.db2.gz FJCAXUANDDFVLZ-KRWDZBQOSA-N -1 3 446.529 2.878 50 0 IFAAHM CCOC(=O)CSc1nnc([N-]C(=O)c2ccc(Cl)c(S(C)(=O)=O)c2)s1 ZINC000021333120 520814159 /nfs/dbraw/zinc/81/41/59/520814159.db2.gz XZZZXMQFNUSHQD-UHFFFAOYSA-N -1 3 435.936 2.503 50 0 IFAAHM CCc1nc2sc([C@@H](c3ccc(OC)c(OC)c3)N3CCN(CC)CC3)c([O-])n2n1 ZINC000022854486 522534983 /nfs/dbraw/zinc/53/49/83/522534983.db2.gz ZHDCONMHXUMGMZ-GOSISDBHSA-N -1 3 431.562 2.803 50 0 IFAAHM CCn1c2ccc(-c3noc([C@@H](C)[N-]S(=O)(=O)c4ccc(C)cc4)n3)cc2[nH]c1=O ZINC000035553382 523259255 /nfs/dbraw/zinc/25/92/55/523259255.db2.gz NPUDQJIDYLHLQD-CYBMUJFWSA-N -1 3 427.486 2.747 50 0 IFAAHM CC[C@H]1Cc2c3ccccc3[nH]c2[C@H](c2c([O-])[nH]c(=O)n(-c3ccc(OC)cc3)c2=O)N1 ZINC000012892349 523407321 /nfs/dbraw/zinc/40/73/21/523407321.db2.gz ORSQOPFGRYPMEL-ZSEKCTLFSA-N -1 3 432.480 2.735 50 0 IFAAHM CC[C@H]1Cc2c3ccccc3[nH]c2[C@H](c2c(=O)[nH]c(=O)n(-c3ccc(OC)cc3)c2[O-])N1 ZINC000012892349 523407325 /nfs/dbraw/zinc/40/73/25/523407325.db2.gz ORSQOPFGRYPMEL-ZSEKCTLFSA-N -1 3 432.480 2.735 50 0 IFAAHM COc1ccc(C(=O)Oc2ccc([C@H]3SC([N-]C(C)=O)=NN3C(C)=O)cc2)cc1OC ZINC000020895742 523773322 /nfs/dbraw/zinc/77/33/22/523773322.db2.gz NYRFCXRQEIXBQN-LJQANCHMSA-N -1 3 443.481 2.924 50 0 IFAAHM COc1ccc(CCNC(=O)CSc2nc3c(cnn3-c3ccc(C)cc3)c(=O)[n-]2)cc1 ZINC000012675684 523959881 /nfs/dbraw/zinc/95/98/81/523959881.db2.gz NUBBCXBIXDAROM-UHFFFAOYSA-N -1 3 449.536 2.877 50 0 IFAAHM COc1ccc([C@H](CC(=O)N2CCC(C(=O)Nc3ccccc3[O-])CC2)NC(C)=O)cc1 ZINC000012817224 525342938 /nfs/dbraw/zinc/34/29/38/525342938.db2.gz GNPLXZVMKYGCMI-NRFANRHFSA-N -1 3 439.512 2.845 50 0 IFAAHM C[C@H]([N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)OCC(=O)N1CCCCCC1 ZINC000012565141 525505631 /nfs/dbraw/zinc/50/56/31/525505631.db2.gz JTZGXNIDEZMAMC-LBPRGKRZSA-N -1 3 437.345 2.606 50 0 IFAAHM C[C@H](Sc1nnc(NC[C@@H]2CCCO2)s1)C(=O)c1ccc([N-]S(C)(=O)=O)cc1 ZINC000012630841 526014568 /nfs/dbraw/zinc/01/45/68/526014568.db2.gz ADAQHFLLUAFEGA-FZMZJTMJSA-N -1 3 442.588 2.864 50 0 IFAAHM Cc1nc(C)c(CCC(=O)Nc2nc3c(s2)CN(C(=O)OC(C)(C)C)CC3)c(=O)[n-]1 ZINC000012773000 526710613 /nfs/dbraw/zinc/71/06/13/526710613.db2.gz YYFSSBHPDHJYSI-UHFFFAOYSA-N -1 3 433.534 2.708 50 0 IFAAHM O=C(CSc1nc2c(nc[n-]c2=O)n1C[C@@H]1CCCO1)Nc1ccc(F)c(Cl)c1 ZINC000012428535 527058030 /nfs/dbraw/zinc/05/80/30/527058030.db2.gz CYZUSOLNOSZMLD-NSHDSACASA-N -1 3 437.884 2.822 50 0 biogenic,in-vitro IFAAHM O=C(Cn1ccnc1-c1ccccc1)N1CCC[C@H](C[N-]S(=O)(=O)c2cccs2)C1 ZINC000012317463 527394168 /nfs/dbraw/zinc/39/41/68/527394168.db2.gz CBKBUVCOICZBPX-QGZVFWFLSA-N -1 3 444.582 2.829 50 0 IFAAHM O=c1ccc(-c2ccc(S(=O)(=O)[N-]CCN(Cc3ccco3)C3CCCC3)s2)n[nH]1 ZINC000020984991 527483874 /nfs/dbraw/zinc/48/38/74/527483874.db2.gz VRFFUTLWGKPPMB-UHFFFAOYSA-N -1 3 448.570 2.815 50 0 IFAAHM COc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OCC(F)(F)F)cc(Br)c1[O-] ZINC000000844383 555568759 /nfs/dbraw/zinc/56/87/59/555568759.db2.gz ISLOIQQJMXEKEC-NSHDSACASA-N -1 3 439.184 2.897 50 0 IFAAHM COc1ccc(C([O-])=C2[C@H](c3ccc4c(c3)OCO4)NC(=O)N[C@@]2(O)C(F)(F)F)cc1 ZINC000000912986 555582792 /nfs/dbraw/zinc/58/27/92/555582792.db2.gz PRTCGQRTMLEBJQ-BXWFABGCSA-N -1 3 438.358 2.528 50 0 IFAAHM CCN1C(=O)[C@@H](CC(=O)Nc2ccc(Cl)cc2)N([N-]C(=O)c2ccccc2F)C1=S ZINC000001073435 555622624 /nfs/dbraw/zinc/62/26/24/555622624.db2.gz SZJWXKFYJBGXHX-MRXNPFEDSA-N -1 3 448.907 2.970 50 0 IFAAHM CCN1C(=O)N[C@@H](c2cc(Br)c([O-])c(OC)c2)C(C(=O)OCCOC)=C1C ZINC000002478306 555783459 /nfs/dbraw/zinc/78/34/59/555783459.db2.gz BGBWBKSTIRYUKV-HNNXBMFYSA-N -1 3 443.294 2.713 50 0 IFAAHM CC1(C)CS(=O)(=O)N(c2ccc(S(=O)(=O)[N-]c3ccccc3Cl)cc2)C1=O ZINC000013690336 556279710 /nfs/dbraw/zinc/27/97/10/556279710.db2.gz DXCFFABURCICRS-UHFFFAOYSA-N -1 3 428.919 2.843 50 0 IFAAHM O=C(COC(=O)c1cc(S(=O)(=O)[N-]C2CC2)c(Cl)cc1Cl)N1CCCCC1 ZINC000014198578 556390048 /nfs/dbraw/zinc/39/00/48/556390048.db2.gz BNGGVJHEHNVSJE-UHFFFAOYSA-N -1 3 435.329 2.603 50 0 IFAAHM COc1ccc(CN2C(=O)[C@@]3(SC([N-]C(C)=O)=NN3C(C)=O)c3cccc(C)c32)cc1 ZINC000032594500 556407706 /nfs/dbraw/zinc/40/77/06/556407706.db2.gz DETHNYJJZMZASW-QFIPXVFZSA-N -1 3 438.509 2.706 50 0 IFAAHM C[C@@H](OC(=O)c1ccc(S(=O)(=O)[N-]c2ccccc2F)cc1)C(=O)NCC(F)(F)F ZINC000013057070 556449179 /nfs/dbraw/zinc/44/91/79/556449179.db2.gz IFJJMPJPPYGXTA-LLVKDONJSA-N -1 3 448.394 2.850 50 0 IFAAHM O=C(COc1ccc(Cl)cc1Cl)[N-]C1=NC2=NC(=O)C[C@H](c3ccccc3)N2N1 ZINC000013127379 556476056 /nfs/dbraw/zinc/47/60/56/556476056.db2.gz GYBKTQANUDFVHD-CQSZACIVSA-N -1 3 432.267 2.692 50 0 IFAAHM C[C@@H]1CN(CCCNC(=O)c2ccc(S(=O)(=O)[N-]c3ccc(F)cc3)cc2)C[C@H](C)O1 ZINC000032899237 556528212 /nfs/dbraw/zinc/52/82/12/556528212.db2.gz UOWMCJOYSXIYAX-CALCHBBNSA-N -1 3 449.548 2.856 50 0 IFAAHM CC(C)[C@H](NC(=O)c1ccccc1F)C(=O)Nc1ccc(F)c([N-]S(C)(=O)=O)c1 ZINC000032908033 556564173 /nfs/dbraw/zinc/56/41/73/556564173.db2.gz AKCKCIMSZIJFHT-KRWDZBQOSA-N -1 3 425.457 2.729 50 0 IFAAHM COc1ccc(C2=NOC3=C([O-])N(c4cccc(Br)c4)C(=O)[C@@H]23)c(OC)c1 ZINC000016006940 556573291 /nfs/dbraw/zinc/57/32/91/556573291.db2.gz YGSIKGVIXXFPIC-RDJZCZTQSA-N -1 3 431.242 2.759 50 0 IFAAHM O=C(COc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2)cc1Cl)N1CCOCC1 ZINC000016489795 556612324 /nfs/dbraw/zinc/61/23/24/556612324.db2.gz LUEDLXWZGXXGQT-UHFFFAOYSA-N -1 3 428.869 2.518 50 0 IFAAHM COc1cc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCO)cc(Br)c1[O-] ZINC000016806434 556644135 /nfs/dbraw/zinc/64/41/35/556644135.db2.gz FWMREIJGLVVDHQ-INIZCTEOSA-N -1 3 446.253 2.807 50 0 IFAAHM C[C@H](C(=O)Nc1ccc(F)cc1F)N1CCC([N-]S(=O)(=O)c2cccs2)CC1 ZINC000011719789 556644806 /nfs/dbraw/zinc/64/48/06/556644806.db2.gz OWCZFFQCECYKDA-GFCCVEGCSA-N -1 3 429.514 2.796 50 0 IFAAHM Cc1ccc(NC(=O)[C@@H](C)N2CCC([N-]S(=O)(=O)c3cccs3)CC2)cc1F ZINC000011719943 556644953 /nfs/dbraw/zinc/64/49/53/556644953.db2.gz RWIKYNJFCSPIQA-CQSZACIVSA-N -1 3 425.551 2.966 50 0 IFAAHM CC(=O)c1ccc(NC(=O)CSc2nnc3[n-]c(=O)c(Cc4ccc(C)cc4)nn32)cc1 ZINC000016838816 556645552 /nfs/dbraw/zinc/64/55/52/556645552.db2.gz BTPHQKXSKWNQDE-UHFFFAOYSA-N -1 3 448.508 2.645 50 0 IFAAHM CCOc1c(Br)cc(C(=O)[N-]N2C(=O)NC3(CCCCC3)C2=O)cc1OC ZINC000017114171 556668180 /nfs/dbraw/zinc/66/81/80/556668180.db2.gz COQUIEQAAOAXCQ-UHFFFAOYSA-N -1 3 440.294 2.756 50 0 IFAAHM Cc1cc(N2C(=O)CCS2(=O)=O)ccc1S(=O)(=O)[N-]c1ccc(F)c(Cl)c1 ZINC000011904652 556670369 /nfs/dbraw/zinc/67/03/69/556670369.db2.gz BUMHFRXTDTVTOW-UHFFFAOYSA-N -1 3 432.882 2.655 50 0 IFAAHM O=C1CCS(=O)(=O)N1c1ccc(S(=O)(=O)[N-]c2cc(Cl)ccc2Cl)cc1 ZINC000011997532 556679315 /nfs/dbraw/zinc/67/93/15/556679315.db2.gz AHBQPSOEGOVOEY-UHFFFAOYSA-N -1 3 435.310 2.861 50 0 IFAAHM Cc1noc(C)c1S(=O)(=O)[N-]C[C@H](c1ccc(F)cc1)S(=O)(=O)c1cccs1 ZINC000033326634 556683006 /nfs/dbraw/zinc/68/30/06/556683006.db2.gz MEMJIKYNNGMSSW-OAHLLOKOSA-N -1 3 444.531 2.986 50 0 IFAAHM O=C(Nc1ccccc1[O-])c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl ZINC000000806085 556696931 /nfs/dbraw/zinc/69/69/31/556696931.db2.gz FSLGRBRKNHOUFK-UHFFFAOYSA-N -1 3 431.297 2.972 50 0 IFAAHM CC(C)NC(=O)c1ccc(N2CCNCC2)c([N-]S(=O)(=O)c2ccc(Cl)cc2)c1 ZINC000033033759 556714431 /nfs/dbraw/zinc/71/44/31/556714431.db2.gz UPBROUMUJWIJDB-UHFFFAOYSA-N -1 3 436.965 2.689 50 0 IFAAHM Cc1ccc(C)c(S(=O)(=O)[N-]c2cc(C(=O)NC(C)C)ccc2N2CCNCC2)c1 ZINC000033033770 556714612 /nfs/dbraw/zinc/71/46/12/556714612.db2.gz DVDGHGCBBIJJJQ-UHFFFAOYSA-N -1 3 430.574 2.652 50 0 IFAAHM CCc1ccc(S(=O)(=O)[N-]c2cc(C(=O)N[C@H](C)CC)ccc2N2CCNCC2)cc1 ZINC000033034002 556715185 /nfs/dbraw/zinc/71/51/85/556715185.db2.gz BRHXYUODMUSROZ-QGZVFWFLSA-N -1 3 444.601 2.988 50 0 IFAAHM CCCc1ccc(S(=O)(=O)[N-]c2cc(C(=O)N(C)C)ccc2N2CCNCC2)cc1 ZINC000033033613 556715240 /nfs/dbraw/zinc/71/52/40/556715240.db2.gz YAKVTLZKHHKURM-UHFFFAOYSA-N -1 3 430.574 2.551 50 0 IFAAHM Cc1cc(C(=O)N2CCN(C(=O)Nc3ccc(-c4cc(=O)[n-]c(C)n4)cc3)CC2)c(C)o1 ZINC000058087822 556757347 /nfs/dbraw/zinc/75/73/47/556757347.db2.gz ALHUYGJKXPLBGS-UHFFFAOYSA-N -1 3 435.484 2.945 50 0 IFAAHM COc1cc2c(cc1OC)[C@H](c1c(=O)[nH]c(=S)n(Cc3ccccc3)c1[O-])NCC2 ZINC000020326853 557007992 /nfs/dbraw/zinc/00/79/92/557007992.db2.gz NXPCOYOAWLTYSO-LJQANCHMSA-N -1 3 425.510 2.912 50 0 IFAAHM Cc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCCO4)nc3c2nc[n-]c3=O)cc1 ZINC000020394342 557013214 /nfs/dbraw/zinc/01/32/14/557013214.db2.gz ACJJRLCUUOTOMX-UHFFFAOYSA-N -1 3 449.492 2.919 50 0 IFAAHM O=C([C@H]1CCCO1)N1CCN(Cc2nc(=O)c3c(-c4cccs4)csc3[n-]2)CC1 ZINC000023865889 557121317 /nfs/dbraw/zinc/12/13/17/557121317.db2.gz LYBHSLCSMQVMFQ-CQSZACIVSA-N -1 3 430.555 2.536 50 0 IFAAHM O=C(COC(=O)C[N-]S(=O)(=O)c1cccs1)Nc1ccccc1-c1ccccc1 ZINC000043775070 557125137 /nfs/dbraw/zinc/12/51/37/557125137.db2.gz VJPXNTITQKGKJD-UHFFFAOYSA-N -1 3 430.507 2.875 50 0 IFAAHM CC(C)[C@H]([N-]S(=O)(=O)c1ccccc1F)C(=O)N(C)CCOc1ccc(F)cc1 ZINC000024187782 557140073 /nfs/dbraw/zinc/14/00/73/557140073.db2.gz DMZUCQKPYUWHBI-IBGZPJMESA-N -1 3 426.485 2.805 50 0 IFAAHM O=C([C@H]1Cc2cc(Cl)ccc2O1)N1CCC([N-]S(=O)(=O)c2cccs2)CC1 ZINC000011451782 557150060 /nfs/dbraw/zinc/15/00/60/557150060.db2.gz UZRWRFNIAUGXMO-MRXNPFEDSA-N -1 3 426.947 2.675 50 0 IFAAHM CS(=O)(=O)[N-]c1ccc(C(=O)N2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)cc1 ZINC000011527393 557159599 /nfs/dbraw/zinc/15/95/99/557159599.db2.gz TZYIYCGMPTVCLE-UHFFFAOYSA-N -1 3 444.509 2.564 50 0 IFAAHM C[C@]1(CSc2ccccc2C(=O)NCCCn2cnc3ccccc32)NC(=O)[N-]C1=O ZINC000024835933 557171961 /nfs/dbraw/zinc/17/19/61/557171961.db2.gz HIVDSQXAWBRYGZ-JOCHJYFZSA-N -1 3 437.525 2.547 50 0 IFAAHM O=C(COc1cccc(N2CCCC2=O)c1)N1CCC(C(=O)Nc2ccccc2[O-])CC1 ZINC000024993320 557188362 /nfs/dbraw/zinc/18/83/62/557188362.db2.gz QNCWSZONRCFWKI-UHFFFAOYSA-N -1 3 437.496 2.775 50 0 IFAAHM COc1ccc(CCNC(=O)C(=C([O-])c2ccc(F)cc2)n2ccccc2=O)cc1OC ZINC000000819429 557262695 /nfs/dbraw/zinc/26/26/95/557262695.db2.gz IAKAIDPXTLOPJL-JOCHJYFZSA-N -1 3 438.455 2.788 50 0 IFAAHM CCCS(=O)(=O)Nc1cc([N-]S(=O)(=O)c2ccc3c(c2)CCO3)c(F)cc1F ZINC000072271979 557267263 /nfs/dbraw/zinc/26/72/63/557267263.db2.gz HAIVZNYQDLQDCX-UHFFFAOYSA-N -1 3 432.470 2.852 50 0 IFAAHM COc1ccc(C2=NOC3=C([O-])N(c4cccc(Br)c4)C(=O)[C@@H]23)c(OC)c1 ZINC000101358983 557275559 /nfs/dbraw/zinc/27/55/59/557275559.db2.gz YGSIKGVIXXFPIC-DOTOQJQBSA-N -1 3 431.242 2.759 50 0 IFAAHM O=C(c1ccc(N2CCNCC2)c([N-]S(=O)(=O)c2cccs2)c1)N1CCCCCC1 ZINC000033033289 557321720 /nfs/dbraw/zinc/32/17/20/557321720.db2.gz DAVOXEFQTLBAJP-UHFFFAOYSA-N -1 3 448.614 2.975 50 0 IFAAHM COc1ccc(NC(=O)CSc2nc3[n-]ncc3c(=O)n2-c2ccccc2)c(OC)c1 ZINC000051316683 557464252 /nfs/dbraw/zinc/46/42/52/557464252.db2.gz KXDKZMMGTHTNLN-UHFFFAOYSA-N -1 3 437.481 2.857 50 0 IFAAHM COc1ccc(NC(=O)CSc2nc3n[n-]cc3c(=O)n2-c2ccccc2)c(OC)c1 ZINC000051316683 557464257 /nfs/dbraw/zinc/46/42/57/557464257.db2.gz KXDKZMMGTHTNLN-UHFFFAOYSA-N -1 3 437.481 2.857 50 0 IFAAHM CCOc1ccc(-n2c(=O)c3cn[n-]c3nc2SCC(=O)Nc2nccs2)cc1 ZINC000051316555 557464285 /nfs/dbraw/zinc/46/42/85/557464285.db2.gz WABYSVCUMZRKAG-UHFFFAOYSA-N -1 3 428.499 2.695 50 0 IFAAHM CCOc1ccc(-n2c(=O)c3c[n-]nc3nc2SCC(=O)Nc2nccs2)cc1 ZINC000051316555 557464288 /nfs/dbraw/zinc/46/42/88/557464288.db2.gz WABYSVCUMZRKAG-UHFFFAOYSA-N -1 3 428.499 2.695 50 0 IFAAHM Cc1ccc2c(c1)N(C(=O)CSc1nc3[n-]ncc3c(=O)n1-c1ccccc1)CCO2 ZINC000051316693 557464793 /nfs/dbraw/zinc/46/47/93/557464793.db2.gz VSBIPESZGCUVGH-UHFFFAOYSA-N -1 3 433.493 2.935 50 0 IFAAHM Cc1ccc2c(c1)N(C(=O)CSc1nc3n[n-]cc3c(=O)n1-c1ccccc1)CCO2 ZINC000051316693 557464796 /nfs/dbraw/zinc/46/47/96/557464796.db2.gz VSBIPESZGCUVGH-UHFFFAOYSA-N -1 3 433.493 2.935 50 0 IFAAHM CC[C@H]1CCc2sc(-c3nnc(SCc4cc(=O)n5nc(N)[n-]c5n4)n3C)cc2C1 ZINC000105432638 557498567 /nfs/dbraw/zinc/49/85/67/557498567.db2.gz PTNZPHPMFJQCCU-JTQLQIEISA-N -1 3 442.574 2.664 50 0 IFAAHM COc1ccc(-c2nc3scc(CC[N-]S(=O)(=O)c4c(C)noc4C)n3n2)cc1 ZINC000008601518 562955365 /nfs/dbraw/zinc/95/53/65/562955365.db2.gz APEBUEZDOKDASN-UHFFFAOYSA-N -1 3 433.515 2.592 50 0 IFAAHM C[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)[N-]c2nnc(-c3ccccn3)o2)cc1 ZINC000009428047 562970480 /nfs/dbraw/zinc/97/04/80/562970480.db2.gz ZZNKXDLFKQTXRB-CQSZACIVSA-N -1 3 427.486 2.947 50 0 IFAAHM O=c1ccc(-c2ccc(S(=O)(=O)[N-]Cc3cccc(Br)c3)s2)n[nH]1 ZINC000015942653 563019770 /nfs/dbraw/zinc/01/97/70/563019770.db2.gz GWNYFKPXWIQKJQ-UHFFFAOYSA-N -1 3 426.317 2.739 50 0 IFAAHM CC(C)[C@@H]([N-]S(=O)(=O)c1cccc2nsnc21)C(=O)NCc1ccccc1Cl ZINC000019077862 568638141 /nfs/dbraw/zinc/63/81/41/568638141.db2.gz KJXMYPQVNLIMFH-MRXNPFEDSA-N -1 3 438.962 2.964 50 0 IFAAHM Cc1cc(S(=O)(=O)[N-]CCS(=O)(=O)N2CCc3ccccc32)c(Cl)cc1Cl ZINC000044226549 568749953 /nfs/dbraw/zinc/74/99/53/568749953.db2.gz SVSKWXUHEJICHO-UHFFFAOYSA-N -1 3 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CCS(=O)(=O)c1ccc(-c2cccc([N-]S(=O)(=O)c3ccc(OC)cc3)c2)nn1 ZINC000009572708 569547840 /nfs/dbraw/zinc/54/78/40/569547840.db2.gz MJQAUOKSSUDYBD-UHFFFAOYSA-N -1 3 433.511 2.747 50 0 IFAAHM Cc1noc(C)c1S(=O)(=O)[N-]CCC(=O)N1CCC(c2nc3ccccc3s2)CC1 ZINC000009724370 569563739 /nfs/dbraw/zinc/56/37/39/569563739.db2.gz SPKMIQJRPBJIEN-UHFFFAOYSA-N -1 3 448.570 2.976 50 0 IFAAHM CN1OC[C@@H](S(=O)(=O)[N-]Cc2ccc3c(c2)OCO3)[C@@H]1c1ccc(C(F)(F)F)cc1 ZINC000034738655 569587550 /nfs/dbraw/zinc/58/75/50/569587550.db2.gz GUCXQRCXTYLZAZ-MSOLQXFVSA-N -1 3 444.431 2.840 50 0 IFAAHM CCOc1ccccc1N1C(=O)[N-]C(=O)[C@]2(Cc3ccccc3N3CCN(C)C[C@@H]32)C1=O ZINC000008974671 132299535 /nfs/dbraw/zinc/29/95/35/132299535.db2.gz RJACSUWJZCCQGC-HYBUGGRVSA-N -1 3 434.496 2.872 50 0 IFAAHM C=C(OCC)c1ccc(NC(=O)C2CC(=O)Nc3nc(N4CCCCC4)[n-]c(=O)c32)cc1 ZINC000012391014 518655147 /nfs/dbraw/zinc/65/51/47/518655147.db2.gz ZPJFWZFDTBFWIL-QGZVFWFLSA-N -1 3 437.500 2.832 50 0 IFAAHM CC1CCN(S(=O)(=O)c2ccc3ncc(C(=O)N4CCCCCC4)c([O-])c3c2)CC1 ZINC000020682182 521032707 /nfs/dbraw/zinc/03/27/07/521032707.db2.gz VJPAERNCCYZUGR-UHFFFAOYSA-N -1 3 431.558 2.965 50 0 IFAAHM COC(=O)c1ccccc1NC(=O)CSc1nc2c(nc[n-]c2=O)n1-c1ccccc1 ZINC000012417868 522272045 /nfs/dbraw/zinc/27/20/45/522272045.db2.gz IQSVGTXQYJXXFY-UHFFFAOYSA-N -1 3 435.465 2.626 50 0 biogenic,in-vitro IFAAHM CCn1c(SCc2nc(=O)c3c(-c4ccco4)csc3[n-]2)nnc1N1CCOCC1 ZINC000012778701 523243460 /nfs/dbraw/zinc/24/34/60/523243460.db2.gz LNESAVJDANZJPV-UHFFFAOYSA-N -1 3 444.542 2.985 50 0 IFAAHM COc1ccc(C([O-])=C2[C@@H](c3ccc(O)c(OC)c3)NC(=O)N[C@]2(O)C(F)(F)F)cc1 ZINC000035092931 523778316 /nfs/dbraw/zinc/77/83/16/523778316.db2.gz MFKHXFHMYVBDGS-FRQCXROJSA-N -1 3 440.374 2.513 50 0 IFAAHM C[C@H](NC(=O)CSc1nc(-c2ccccc2)nc2cc(=O)[n-]n21)c1nc2ccccc2[nH]1 ZINC000020987083 524975532 /nfs/dbraw/zinc/97/55/32/524975532.db2.gz RVIIRWKXHHCRQV-ZDUSSCGKSA-N -1 3 445.508 2.930 50 0 IFAAHM COc1ccc(S(=O)(=O)[N-]c2ccc(C3(C(=O)NC[C@H]4CCCO4)CC3)cc2)cc1 ZINC000033115276 525079699 /nfs/dbraw/zinc/07/96/99/525079699.db2.gz QKRYPXICZIRPCI-LJQANCHMSA-N -1 3 430.526 2.823 50 0 IFAAHM C[C@H](NC(=O)c1ccco1)C(=O)Nc1ccc([N-]S(=O)(=O)c2ccc(F)cc2)cc1 ZINC000012548410 525246856 /nfs/dbraw/zinc/24/68/56/525246856.db2.gz FBBPETIDHUSDPS-ZDUSSCGKSA-N -1 3 431.445 2.977 50 0 IFAAHM COc1ccc2[nH]cc(CC[N-]S(=O)(=O)c3cc4oc(=O)n(C)c4cc3Cl)c2c1 ZINC000012428013 525495145 /nfs/dbraw/zinc/49/51/45/525495145.db2.gz ZFDDOFJPERMQNX-UHFFFAOYSA-N -1 3 435.889 2.796 50 0 IFAAHM Cc1c(C(=O)N2CCC([N-]S(=O)(=O)c3cccs3)CC2)cnn1-c1ccccc1F ZINC000012874865 525570070 /nfs/dbraw/zinc/57/00/70/525570070.db2.gz WYIZAQHRWSIYEX-UHFFFAOYSA-N -1 3 448.545 2.964 50 0 IFAAHM Cc1c2ccc([O-])cc2oc(=O)c1CCC(=O)NCC1(N2CCN(C)CC2)CCCCC1 ZINC000020621802 525965246 /nfs/dbraw/zinc/96/52/46/525965246.db2.gz NWEVHVVYHDYODQ-UHFFFAOYSA-N -1 3 441.572 2.806 50 0 IFAAHM O=C(c1ccc(Cl)c(S(=O)(=O)[N-]C2CC2)c1)N1CCN(Cc2cccs2)CC1 ZINC000022201120 526674855 /nfs/dbraw/zinc/67/48/55/526674855.db2.gz YBHNCEYOOKNSHZ-UHFFFAOYSA-N -1 3 439.990 2.800 50 0 IFAAHM O=C1c2cccnc2C(=O)N1Cc1ccc(S(=O)(=O)[N-]c2cc(F)ccc2F)cc1 ZINC000020933090 527137424 /nfs/dbraw/zinc/13/74/24/527137424.db2.gz UCEWHOXOSMOHOC-UHFFFAOYSA-N -1 3 429.404 2.957 50 0 IFAAHM COC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)ccc3[O-])c(=O)n2[C@@H]1c1ccccc1 ZINC000000653880 555524115 /nfs/dbraw/zinc/52/41/15/555524115.db2.gz SZYMFEIEAJIWLW-DPWKNNTCSA-N -1 3 440.908 2.767 50 0 IFAAHM CCOC(=O)c1[n-]c(COC(=O)/C(=C/c2ccccc2)NC(C)=O)c(C(=O)OCC)c1C ZINC000009670849 555586182 /nfs/dbraw/zinc/58/61/82/555586182.db2.gz SNAVITNXCIOVFJ-ATVHPVEESA-N -1 3 442.468 2.897 50 0 IFAAHM Cc1ccc(/C=C/S(=O)(=O)[N-]CC(=O)OCC(=O)Nc2ccc(F)cc2Cl)cc1 ZINC000010022431 555691205 /nfs/dbraw/zinc/69/12/05/555691205.db2.gz GPQLMNGRWWAMDL-CMDGGOBGSA-N -1 3 440.880 2.860 50 0 IFAAHM CCOCCOC(=O)C1=C(C)N(C)C(=O)N[C@@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000002074770 555735649 /nfs/dbraw/zinc/73/56/49/555735649.db2.gz GKCGIIOGLCMILN-OAHLLOKOSA-N -1 3 443.294 2.713 50 0 IFAAHM COc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OCCSC)cc(Br)c1[O-] ZINC000004156463 555968999 /nfs/dbraw/zinc/96/89/99/555968999.db2.gz IPMQQBDJBJNGQA-ZDUSSCGKSA-N -1 3 431.308 2.697 50 0 IFAAHM CC(=O)[N-]C1=NN(C(C)=O)[C@@]2(S1)c1ccccc1N(CCOc1ccc(C)cc1)C2=O ZINC000008843687 556226413 /nfs/dbraw/zinc/22/64/13/556226413.db2.gz PROXFKYIKWHHPS-JOCHJYFZSA-N -1 3 438.509 2.576 50 0 IFAAHM COc1ccc(C[C@@H](C)[N-]S(=O)(=O)c2cc3oc(=O)n(C)c3cc2Cl)cc1OC ZINC000009409625 556287756 /nfs/dbraw/zinc/28/77/56/556287756.db2.gz QULWRUUHEYWLQX-LLVKDONJSA-N -1 3 440.905 2.712 50 0 IFAAHM CCOc1ccc(-c2cc(C(=O)Nc3cccc4c(=O)[nH][n-]c(=O)c34)no2)cc1OCC ZINC000013733530 556296722 /nfs/dbraw/zinc/29/67/22/556296722.db2.gz QVKVNJSYDPXSGA-UHFFFAOYSA-N -1 3 436.424 2.921 50 0 IFAAHM CCOc1ccc(-c2cc(C(=O)Nc3cccc4c(=O)[n-][nH]c(=O)c34)no2)cc1OCC ZINC000013733530 556296723 /nfs/dbraw/zinc/29/67/23/556296723.db2.gz QVKVNJSYDPXSGA-UHFFFAOYSA-N -1 3 436.424 2.921 50 0 IFAAHM O=C(COC(=O)[C@H]1CC(=O)N([N-]C(=O)c2ccc(Cl)cc2Cl)C1)c1ccccc1 ZINC000009591221 556301056 /nfs/dbraw/zinc/30/10/56/556301056.db2.gz HRDPIVUBJLTKPP-ZDUSSCGKSA-N -1 3 435.263 2.913 50 0 IFAAHM C[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]C2CC2)c1)c1ccc(-n2cncn2)cc1 ZINC000014014837 556355518 /nfs/dbraw/zinc/35/55/18/556355518.db2.gz UHOIVKXMWKCWBO-ZDUSSCGKSA-N -1 3 445.932 2.852 50 0 IFAAHM O=C(Nc1ccc2c(c1)OCO2)c1ccc(Cl)c(S(=O)(=O)[N-]C[C@@H]2CCCO2)c1 ZINC000014076874 556362190 /nfs/dbraw/zinc/36/21/90/556362190.db2.gz ISGSYKYPVMTBFQ-AWEZNQCLSA-N -1 3 438.889 2.778 50 0 IFAAHM O=C(CC[N-]S(=O)(=O)c1ccccc1F)Nc1cc(Cl)ccc1N1CCOCC1 ZINC000014095052 556366948 /nfs/dbraw/zinc/36/69/48/556366948.db2.gz RDMCELMZRCWEIH-UHFFFAOYSA-N -1 3 441.912 2.623 50 0 IFAAHM Cc1ccc([O-])c(C(=O)N2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)c1 ZINC000014182855 556383019 /nfs/dbraw/zinc/38/30/19/556383019.db2.gz MKQYVKPPLLVBCU-UHFFFAOYSA-N -1 3 428.432 2.866 50 0 IFAAHM Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)c1ccc(-c2nnn[n-]2)cc1 ZINC000014183876 556383735 /nfs/dbraw/zinc/38/37/35/556383735.db2.gz IQFIAZWRDFEJEA-UHFFFAOYSA-N -1 3 429.278 2.648 50 0 IFAAHM Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)c1ccc(-c2nn[n-]n2)cc1 ZINC000014183876 556383737 /nfs/dbraw/zinc/38/37/37/556383737.db2.gz IQFIAZWRDFEJEA-UHFFFAOYSA-N -1 3 429.278 2.648 50 0 IFAAHM O=C(c1cc(S(=O)(=O)Oc2ccc(I)cc2)c[n-]1)N1CCCC1 ZINC000027943903 556436035 /nfs/dbraw/zinc/43/60/35/556436035.db2.gz OPAPROSLVSIOCQ-UHFFFAOYSA-N -1 3 446.266 2.623 50 0 IFAAHM Cc1ccc(S(=O)(=O)N2CCN(Cc3cc(=O)oc4c(C)c([O-])ccc34)CC2)cc1C ZINC000013038589 556444521 /nfs/dbraw/zinc/44/45/21/556444521.db2.gz CWAYAKNYTNBGLJ-UHFFFAOYSA-N -1 3 442.537 2.930 50 0 IFAAHM COc1ccc([C@H]2CCCN2C(=O)[C@H](C)[N-]S(=O)(=O)c2ccccc2F)c(OC)c1 ZINC000029067736 556466296 /nfs/dbraw/zinc/46/62/96/556466296.db2.gz VHZMRKBOVCRCCD-KBXCAEBGSA-N -1 3 436.505 2.873 50 0 IFAAHM CN(Cc1nc2ccsc2c(=O)[n-]1)C(=O)C1CCN(C(=O)Nc2ccccc2)CC1 ZINC000030031754 556489906 /nfs/dbraw/zinc/48/99/06/556489906.db2.gz HUVAEWIGQFXHEL-UHFFFAOYSA-N -1 3 425.514 2.887 50 0 IFAAHM Cc1ccc(NC(=O)COC(=O)c2ccc([O-])cc2)cc1S(=O)(=O)N1CCCCC1 ZINC000013149488 556490933 /nfs/dbraw/zinc/49/09/33/556490933.db2.gz ZJVANEDVLSPFSZ-UHFFFAOYSA-N -1 3 432.498 2.671 50 0 IFAAHM O=C(CCn1[n-]c(=O)c2ccccc2c1=O)N1CCN(Cc2cccc3ccccc32)CC1 ZINC000013163453 556493782 /nfs/dbraw/zinc/49/37/82/556493782.db2.gz ICPBNOFUBAOBGF-UHFFFAOYSA-N -1 3 442.519 2.578 50 0 IFAAHM COc1ccc(C([O-])=C2[C@@H](c3ccc4c(c3)OCO4)NC(=O)N[C@@]2(O)C(F)(F)F)cc1 ZINC000013427357 556505914 /nfs/dbraw/zinc/50/59/14/556505914.db2.gz PRTCGQRTMLEBJQ-FCEWJHQRSA-N -1 3 438.358 2.528 50 0 IFAAHM Cc1sc2[n-]c(CN3CCC(NS(C)(=O)=O)CC3)nc(=O)c2c1-c1ccc(C)cc1 ZINC000011104599 556595026 /nfs/dbraw/zinc/59/50/26/556595026.db2.gz JJUCJYNWGMHNSK-UHFFFAOYSA-N -1 3 446.598 2.782 50 0 IFAAHM Cc1nc(N2CCOCC2)ncc1-c1cc(=O)[n-]c(N2CCC(Cc3ccccc3)CC2)n1 ZINC000039383617 556628486 /nfs/dbraw/zinc/62/84/86/556628486.db2.gz FSJWPPBYDFXAFO-UHFFFAOYSA-N -1 3 446.555 2.831 50 0 IFAAHM COCc1nc(NC(=O)[C@@H](Cc2cn(C)c3ccccc23)NC(=O)OC(C)(C)C)n[n-]1 ZINC000409415118 556641616 /nfs/dbraw/zinc/64/16/16/556641616.db2.gz UDBVDRXWQZODHV-OAHLLOKOSA-N -1 3 428.493 2.517 50 0 IFAAHM C[C@@H](C(=O)Nc1ccc(F)cc1F)N1CCC([N-]S(=O)(=O)c2cccs2)CC1 ZINC000011719781 556644780 /nfs/dbraw/zinc/64/47/80/556644780.db2.gz OWCZFFQCECYKDA-LBPRGKRZSA-N -1 3 429.514 2.796 50 0 IFAAHM Cc1ccc(-n2c(=O)c3ccccc3nc2SCC(=O)[N-]C2=NC(=O)CS2)cc1C ZINC000017043737 556654028 /nfs/dbraw/zinc/65/40/28/556654028.db2.gz ZCJOCVZEZQYURT-UHFFFAOYSA-N -1 3 438.534 2.840 50 0 IFAAHM Cc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)[N-]c1ccc(OC(C)C)cc1 ZINC000011858290 556663633 /nfs/dbraw/zinc/66/36/33/556663633.db2.gz NTHHUIWKEJVCPJ-UHFFFAOYSA-N -1 3 438.527 2.650 50 0 IFAAHM Cc1ccc([N-]S(=O)(=O)c2ccc(N3C(=O)[C@H](C)CS3(=O)=O)cc2)cc1Cl ZINC000011904997 556670889 /nfs/dbraw/zinc/67/08/89/556670889.db2.gz WLMWMHPGOHBYRP-GFCCVEGCSA-N -1 3 428.919 2.762 50 0 IFAAHM Cc1cc(-c2nnc([N-]C(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)o2)n(C)n1 ZINC000013614561 556702917 /nfs/dbraw/zinc/70/29/17/556702917.db2.gz QZNVTRMRZWDJDG-UHFFFAOYSA-N -1 3 444.517 2.596 50 0 IFAAHM Cc1ccc(S(=O)(=O)[N-]c2cc(C(=O)NC(C)C)ccc2N2CCNCC2)cc1C ZINC000033033784 556714548 /nfs/dbraw/zinc/71/45/48/556714548.db2.gz DRMSHPFMKLQRIG-UHFFFAOYSA-N -1 3 430.574 2.652 50 0 IFAAHM CCNC(=O)c1ccc(N2CCNCC2)c([N-]S(=O)(=O)c2ccc(C(C)C)cc2)c1 ZINC000033034154 556715859 /nfs/dbraw/zinc/71/58/59/556715859.db2.gz ZKAYQNYCWXXDDI-UHFFFAOYSA-N -1 3 430.574 2.770 50 0 IFAAHM Cc1ccc(S(=O)(=O)[N-]c2cc(C(=O)NCC(C)C)ccc2N2CCNCC2)cc1 ZINC000033034312 556716361 /nfs/dbraw/zinc/71/63/61/556716361.db2.gz RIDCTXQSZLYJBO-UHFFFAOYSA-N -1 3 430.574 2.591 50 0 IFAAHM CS(=O)(=O)c1ccc2nc([N-]C(=O)c3coc(NC(=O)c4ccco4)n3)sc2c1 ZINC000062023042 556766572 /nfs/dbraw/zinc/76/65/72/556766572.db2.gz IVMXIAKGIUCXCM-UHFFFAOYSA-N -1 3 432.439 2.785 50 0 IFAAHM CCOC(=O)Cc1cc(=O)[n-]c(N2CCN(C(c3ccccc3)c3ccccc3)CC2)n1 ZINC000019991941 556957133 /nfs/dbraw/zinc/95/71/33/556957133.db2.gz VBIKMBOILPRPJK-UHFFFAOYSA-N -1 3 432.524 2.787 50 0 IFAAHM CCOC(=O)c1ccc(CNC(=O)N2CCc3c(nc(-c4ccccc4)[n-]c3=O)C2)cc1 ZINC000097111955 556990302 /nfs/dbraw/zinc/99/03/02/556990302.db2.gz CHJFZGZQVSDDCZ-UHFFFAOYSA-N -1 3 432.480 2.882 50 0 IFAAHM C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)[N-]c3nnc([C@@H]4CCCO4)o3)cc2)C1 ZINC000017244933 557044055 /nfs/dbraw/zinc/04/40/55/557044055.db2.gz LZDURJFBXFJCPQ-VBQJREDUSA-N -1 3 434.518 2.840 50 0 IFAAHM CCc1cc2c(ncn([N-]C(=O)c3nn(-c4ccccc4Cl)c(C)cc3=O)c2=O)s1 ZINC000017245300 557044407 /nfs/dbraw/zinc/04/44/07/557044407.db2.gz KCYAVUUDIXEDSU-UHFFFAOYSA-N -1 3 441.900 2.912 50 0 IFAAHM Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)[C@H](C)[N-]S(=O)(=O)c1ccccc1F ZINC000010905426 557088471 /nfs/dbraw/zinc/08/84/71/557088471.db2.gz CFTOFXSYPXJCPC-INIZCTEOSA-N -1 3 444.532 2.671 50 0 IFAAHM CSCC[C@@H]([N-]S(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)Nc1ccn(C)n1 ZINC000024478582 557148004 /nfs/dbraw/zinc/14/80/04/557148004.db2.gz IAJPRJXSAKRXJR-GFCCVEGCSA-N -1 3 437.374 2.766 50 0 IFAAHM COC(=O)c1sccc1S(=O)(=O)[N-]CC1CCN(C(=O)Oc2ccccc2)CC1 ZINC000043957268 557154167 /nfs/dbraw/zinc/15/41/67/557154167.db2.gz BNVRLJQXACHIST-UHFFFAOYSA-N -1 3 438.527 2.724 50 0 IFAAHM COc1ccc(C)cc1N1C[C@H](C(=O)Nc2ccc(F)c([N-]S(C)(=O)=O)c2)CC1=O ZINC000025670295 557221341 /nfs/dbraw/zinc/22/13/41/557221341.db2.gz GCHJBJYDMBRUQP-CYBMUJFWSA-N -1 3 435.477 2.506 50 0 IFAAHM COc1cccc(C2=NOC3=C([O-])N(c4ccc(Br)cc4)C(=O)[C@H]23)c1OC ZINC000101279671 557266693 /nfs/dbraw/zinc/26/66/93/557266693.db2.gz QDWYHUVUWIFCLL-PBHICJAKSA-N -1 3 431.242 2.759 50 0 IFAAHM CCOC(=O)c1[n-]n(-c2ccccc2)c2c(O)n(-c3ccc(Br)cc3)c(=O)c1-2 ZINC000100914964 557278387 /nfs/dbraw/zinc/27/83/87/557278387.db2.gz YSXRGUIBWUOMJG-DOTOQJQBSA-N -1 3 442.269 2.746 50 0 IFAAHM C[C@]1(CCc2ccccc2)NC(=O)N([N-]C(=O)c2cc(Cl)c3c(c2)OCCO3)C1=O ZINC000023947840 557388087 /nfs/dbraw/zinc/38/80/87/557388087.db2.gz RSUJKDNQHHZXIZ-OAQYLSRUSA-N -1 3 429.860 2.699 50 0 IFAAHM O=S(=O)([N-]CCOc1ccc2nnc(-c3ccccc3)n2n1)c1ccc(Cl)s1 ZINC000011694539 557392363 /nfs/dbraw/zinc/39/23/63/557392363.db2.gz JOPOVIYGGFZQLJ-UHFFFAOYSA-N -1 3 435.918 2.864 50 0 IFAAHM Cc1noc(C)c1S(=O)(=O)[N-][C@@H](C)C(=O)N1CCC(C(=O)c2ccc(C)cc2C)CC1 ZINC000024453966 557394071 /nfs/dbraw/zinc/39/40/71/557394071.db2.gz QSQUVKASADMZSR-INIZCTEOSA-N -1 3 447.557 2.697 50 0 IFAAHM CCN(CC)S(=O)(=O)c1cc(C(=O)OCc2cc(=O)oc3c(C)c([O-])ccc23)n(C)c1 ZINC000018396960 557512407 /nfs/dbraw/zinc/51/24/07/557512407.db2.gz QTEJYLXZASXCIL-UHFFFAOYSA-N -1 3 448.497 2.533 50 0 IFAAHM CC(C)(C)N1C(=O)[N-]C(=O)[C@@]2(Cc3ccccc3N3CCN(Cc4ccccc4)C[C@H]32)C1=O ZINC000229897131 557833574 /nfs/dbraw/zinc/83/35/74/557833574.db2.gz ZTJBMVGUEXXISD-LVXARBLLSA-N -1 3 446.551 2.797 50 0 IFAAHM CC(C)(C)N1C(=O)[N-]C(=O)[C@]2(Cc3ccccc3N3CCN(Cc4ccccc4)C[C@H]32)C1=O ZINC000229897136 557833685 /nfs/dbraw/zinc/83/36/85/557833685.db2.gz ZTJBMVGUEXXISD-HFZDXXHNSA-N -1 3 446.551 2.797 50 0 IFAAHM O=C(OCc1ccccc1)N1CCC(CS(=O)(=O)[N-]Cc2nccnc2Cl)CC1 ZINC000241139467 557845970 /nfs/dbraw/zinc/84/59/70/557845970.db2.gz JRDOIUKACMHURD-UHFFFAOYSA-N -1 3 438.937 2.598 50 0 IFAAHM CC(C)[C@H]([N-]S(=O)(=O)c1cccc2nsnc21)C(=O)N1CCc2ccccc2C1 ZINC000004076724 562941447 /nfs/dbraw/zinc/94/14/47/562941447.db2.gz LRKPYYOHXZOOAE-SFHVURJKSA-N -1 3 430.555 2.579 50 0 IFAAHM Cc1ccccc1Cn1nnc2c1nc(C1CCN(C(=O)c3ccccc3)CC1)[n-]c2=O ZINC000008612495 562959229 /nfs/dbraw/zinc/95/92/29/562959229.db2.gz QAMZCLRKJAQYJZ-UHFFFAOYSA-N -1 3 428.496 2.891 50 0 IFAAHM Cc1ccc(N2C(=O)N[C@]([N-]S(=O)(=O)c3ccc(C)cc3)(C(F)(F)F)C2=O)cc1 ZINC000015952072 563020331 /nfs/dbraw/zinc/02/03/31/563020331.db2.gz GNEKNGOOHPASBH-QGZVFWFLSA-N -1 3 427.404 2.801 50 0 IFAAHM CCOc1cc(C(=O)CCC(=O)OCC(=O)Nc2cccc3nsnc32)ccc1[O-] ZINC000019077369 568637372 /nfs/dbraw/zinc/63/73/72/568637372.db2.gz ZEHYTDHXJONBML-UHFFFAOYSA-N -1 3 429.454 2.940 50 0 IFAAHM Cc1nc(CN2C(=O)COc3ccc(S(=O)(=O)[N-]c4ccc(C)cc4C)cc32)no1 ZINC000064450589 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C[C@@H]([N-]S(=O)(=O)c1ccccc1F)C(=O)OCC(=O)N[C@@H](C)c1cc2ccccc2o1 ZINC000039983777 569482326 /nfs/dbraw/zinc/48/23/26/569482326.db2.gz JNHVUDDTVNNTMX-UONOGXRCSA-N -1 3 448.472 2.659 50 0 IFAAHM C[C@@H](C(=O)Nc1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1)n1ccnc1 ZINC000040145086 569492101 /nfs/dbraw/zinc/49/21/01/569492101.db2.gz HIPLQJCWNPIKSR-AWEZNQCLSA-N -1 3 428.470 2.655 50 0 IFAAHM COC(=O)c1ccc(Cl)c(S(=O)(=O)[N-][C@H](C(=O)N2CCCC2)c2ccccc2)c1 ZINC000040149791 569492679 /nfs/dbraw/zinc/49/26/79/569492679.db2.gz NATZWEPUCSOKKP-SFHVURJKSA-N -1 3 436.917 2.769 50 0 IFAAHM Cc1c(NC(=O)[C@@H](C)Sc2nc3sccc3c(=O)[n-]2)c(=O)n(-c2ccccc2)n1C ZINC000009314839 569522057 /nfs/dbraw/zinc/52/20/57/569522057.db2.gz MVNKTNMVNBUZFT-GFCCVEGCSA-N -1 3 441.538 2.902 50 0 IFAAHM CS(=O)(=O)[N-]c1ccccc1C1=NN(S(C)(=O)=O)[C@H](c2ccccc2Cl)C1 ZINC000009421817 569532764 /nfs/dbraw/zinc/53/27/64/569532764.db2.gz YVZWEYLIQKZKBE-KRWDZBQOSA-N -1 3 427.935 2.822 50 0 IFAAHM COC(=O)c1c([N-]C(=O)c2nc(S(C)(=O)=O)ncc2Cl)sc2c1CCCC2 ZINC000009431664 569534258 /nfs/dbraw/zinc/53/42/58/569534258.db2.gz DIRBEXKXOQZLOL-UHFFFAOYSA-N -1 3 429.907 2.513 50 0 IFAAHM CCCNC(=O)[C@@H](C)NC(=O)c1ccc(Cl)c([N-]S(=O)(=O)c2ccc(F)cc2)c1 ZINC000009516818 569543527 /nfs/dbraw/zinc/54/35/27/569543527.db2.gz XBDHEJJKBDFMKD-GFCCVEGCSA-N -1 3 441.912 2.924 50 0 IFAAHM CCOc1ccccc1[C@H]1CC(c2ccccc2[N-]S(C)(=O)=O)=NN1S(C)(=O)=O ZINC000009517134 569543584 /nfs/dbraw/zinc/54/35/84/569543584.db2.gz LUCOZOCCMPSAKG-GOSISDBHSA-N -1 3 437.543 2.568 50 0 IFAAHM Cc1ccccc1-n1ncc2c1nc(SCC(=O)NCc1ccc3c(c1)OCO3)[n-]c2=O ZINC000009522209 569544450 /nfs/dbraw/zinc/54/44/50/569544450.db2.gz JBKQICPSDQBGPZ-UHFFFAOYSA-N -1 3 449.492 2.967 50 0 IFAAHM CCOC(=O)c1ccc(NC(=O)[C@@H](CCSC)[N-]S(=O)(=O)c2cccs2)cc1 ZINC000009559450 569546980 /nfs/dbraw/zinc/54/69/80/569546980.db2.gz XRYLBSDOKIOKFA-OAHLLOKOSA-N -1 3 442.584 2.964 50 0 IFAAHM COc1cc2c(cc1NC(=O)Cn1cc(Br)c(=O)[n-]c1=O)oc1ccccc12 ZINC000009677304 569559525 /nfs/dbraw/zinc/55/95/25/569559525.db2.gz RBHBVZSLEYJWOO-UHFFFAOYSA-N -1 3 444.241 2.846 50 0 IFAAHM Cc1c(C(=O)N2CCOCC2)c(S(=O)(=O)[N-]c2ccc(C)cc2Cl)c(C)n1C ZINC000009685215 569560653 /nfs/dbraw/zinc/56/06/53/569560653.db2.gz QYJXGHKVFZTAHE-UHFFFAOYSA-N -1 3 425.938 2.877 50 0 IFAAHM CC(C)S(=O)(=O)c1cccc(-c2nnc([N-]C(=O)c3ccc(S(C)(=O)=O)cc3)o2)c1 ZINC000009815100 569569236 /nfs/dbraw/zinc/56/92/36/569569236.db2.gz DEPNHYHCDMJUJC-UHFFFAOYSA-N -1 3 449.510 2.575 50 0 IFAAHM COc1ccc(-c2ccc(=O)n(CC[N-]S(=O)(=O)c3cc(Cl)ccc3OC)n2)cc1 ZINC000009844559 569570897 /nfs/dbraw/zinc/57/08/97/569570897.db2.gz RAYDPAIBUDCUAJ-UHFFFAOYSA-N -1 3 449.916 2.559 50 0 IFAAHM COc1cc(C(=O)[N-]n2cnc3c(cnn3-c3ccc(C)c(C)c3)c2=O)cc(OC)c1OC ZINC000010252019 569579868 /nfs/dbraw/zinc/57/98/68/569579868.db2.gz YSDHYFYOZQYRRL-UHFFFAOYSA-N -1 3 449.467 2.609 50 0 IFAAHM NS(=O)(=O)c1ccc(NC(=O)CSc2nnc([N-]c3ccccc3F)s2)cc1 ZINC000010316227 569580895 /nfs/dbraw/zinc/58/08/95/569580895.db2.gz 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COC(=O)c1ccccc1NC(=O)CSc1nc2c(nc[n-]c2=O)n1-c1ccc(C)cc1 ZINC000012462138 522272889 /nfs/dbraw/zinc/27/28/89/522272889.db2.gz BYODDSCRDVIWDV-UHFFFAOYSA-N -1 3 449.492 2.935 50 0 biogenic,in-vitro IFAAHM CN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)Nc2ccc3c(c2)C(=O)[N-]C3=O)cc1 ZINC000012140131 522411982 /nfs/dbraw/zinc/41/19/82/522411982.db2.gz OFGOYEATELNWDH-UHFFFAOYSA-N -1 3 441.509 2.776 50 0 IFAAHM CCc1nc2sc([C@H](c3ccc(OC)c(OC)c3)N3CCN(CC)CC3)c([O-])n2n1 ZINC000022854483 522536983 /nfs/dbraw/zinc/53/69/83/522536983.db2.gz ZHDCONMHXUMGMZ-SFHVURJKSA-N -1 3 431.562 2.803 50 0 IFAAHM COCCCn1c(=O)[n-]nc1SCc1cc(=O)oc2cc(Br)ccc12 ZINC000024456685 523496875 /nfs/dbraw/zinc/49/68/75/523496875.db2.gz FXLANGKEXPJFIK-UHFFFAOYSA-N -1 3 426.292 2.769 50 0 IFAAHM CN(Cc1nc2ccccc2s1)C(=O)CC[N-]S(=O)(=O)c1ccc(F)c(F)c1 ZINC000021937207 523567404 /nfs/dbraw/zinc/56/74/04/523567404.db2.gz FJFAOWFLYKBMMW-UHFFFAOYSA-N -1 3 425.482 2.902 50 0 IFAAHM CC[C@H](C)N(CC[N-]S(=O)(=O)c1ccc(-c2ccc(=O)[nH]n2)s1)Cc1ccco1 ZINC000020985003 523935520 /nfs/dbraw/zinc/93/55/20/523935520.db2.gz LEYLKVTUYQWTQA-AWEZNQCLSA-N -1 3 436.559 2.670 50 0 IFAAHM COc1ccc(CN(C)C(=O)C[N-]S(=O)(=O)c2ccccc2C(F)(F)F)cc1F ZINC000024751207 523994737 /nfs/dbraw/zinc/99/47/37/523994737.db2.gz NNSVRQCKFTYSJC-UHFFFAOYSA-N -1 3 434.411 2.790 50 0 IFAAHM CC[C@H](C)NC(=O)c1ccc(N2CCNCC2)c([N-]S(=O)(=O)c2cccc(C)c2)c1 ZINC000033034036 523998238 /nfs/dbraw/zinc/99/82/38/523998238.db2.gz XFWAOJQTXNEJGT-KRWDZBQOSA-N -1 3 430.574 2.734 50 0 IFAAHM COc1cccc2sc(NC(=O)CC[N-]S(=O)(=O)c3ccc(F)c(F)c3)nc21 ZINC000022024802 524263695 /nfs/dbraw/zinc/26/36/95/524263695.db2.gz KUBLQOFRWFJESY-UHFFFAOYSA-N -1 3 427.454 2.890 50 0 IFAAHM COc1ccc([N-]S(=O)(=O)c2ccc(C)c(C(=O)NCCCn3ccnc3)c2)cc1 ZINC000012535656 524693153 /nfs/dbraw/zinc/69/31/53/524693153.db2.gz QHGQACVSYZHPCS-UHFFFAOYSA-N -1 3 428.514 2.821 50 0 IFAAHM Cc1ccc(NC(=O)CSc2nc3c(nc[n-]c3=O)n2C[C@H]2CCCO2)c(Cl)c1 ZINC000012447169 525078552 /nfs/dbraw/zinc/07/85/52/525078552.db2.gz 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NC(=O)C1(N2CCCCC2)CCN(c2ccc(NC(=O)C3CCCC3)c(C(=O)[O-])c2)CC1 ZINC000035422719 526848996 /nfs/dbraw/zinc/84/89/96/526848996.db2.gz AETREUNNMGEGMM-UHFFFAOYSA-N -1 3 442.560 2.824 50 0 IFAAHM O=S(=O)([N-]c1ccc(N2CCCS2(=O)=O)cc1)c1cccc(Br)c1 ZINC000012630489 527250461 /nfs/dbraw/zinc/25/04/61/527250461.db2.gz GJXQNHBWKLBLPH-UHFFFAOYSA-N -1 3 431.333 2.790 50 0 IFAAHM COc1ccccc1N1CCN(C(=O)COc2cc([O-])c3c(c2)OC(C)(C)CC3=O)CC1 ZINC000009419617 537064352 /nfs/dbraw/zinc/06/43/52/537064352.db2.gz VEIMOPGMUXCNRP-UHFFFAOYSA-N -1 3 440.496 2.872 50 0 IFAAHM CS(=O)(=O)N1CCc2cc(S(=O)(=O)[N-]c3ccc(Cc4ccncc4)cc3)ccc21 ZINC000001068847 555619990 /nfs/dbraw/zinc/61/99/90/555619990.db2.gz BKQMVTFNHBIFCE-UHFFFAOYSA-N -1 3 443.550 2.795 50 0 IFAAHM CCN1C(=O)N[C@H](c2cc(I)c([O-])c(OC)c2)C(C(=O)OC)=C1C ZINC000001074538 555623205 /nfs/dbraw/zinc/62/32/05/555623205.db2.gz GQNNYLZUPVQPJZ-CYBMUJFWSA-N -1 3 446.241 2.539 50 0 IFAAHM COC(=O)C1=CN(C2CC2)C=C(C(=O)OC)C1c1cc(Br)c([O-])c(OC)c1 ZINC000001151752 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CC[C@@](C)(C(=O)NC1CCCCC1)N(C(=O)C[C@@H]1NC(=O)[N-]C1=O)c1ccc(C)cc1 ZINC000004571501 556537323 /nfs/dbraw/zinc/53/73/23/556537323.db2.gz YDFBUWZDJQSEFH-MBSDFSHPSA-N -1 3 428.533 2.544 50 0 IFAAHM COC(=O)c1sccc1NC(=O)N1CCC([N-]S(=O)(=O)c2cccs2)CC1 ZINC000032909508 556573704 /nfs/dbraw/zinc/57/37/04/556573704.db2.gz BZGXAWTUMFEYHT-UHFFFAOYSA-N -1 3 429.545 2.571 50 0 IFAAHM CSCC[C@H](NC(=O)CC[N-]S(=O)(=O)c1cccs1)c1nc2ccccc2[nH]1 ZINC000016645525 556619808 /nfs/dbraw/zinc/61/98/08/556619808.db2.gz FSGHUAMCRVHBIP-HNNXBMFYSA-N -1 3 438.600 2.903 50 0 IFAAHM Cc1ccc(NC(=O)[C@H](C)N2CCC([N-]S(=O)(=O)c3cccs3)CC2)cc1F ZINC000011719948 556645043 /nfs/dbraw/zinc/64/50/43/556645043.db2.gz RWIKYNJFCSPIQA-AWEZNQCLSA-N -1 3 425.551 2.966 50 0 IFAAHM C[C@@H](C(=O)Nc1ccc(F)c(F)c1)N1CCC([N-]S(=O)(=O)c2cccs2)CC1 ZINC000011719841 556645061 /nfs/dbraw/zinc/64/50/61/556645061.db2.gz MYIOLKZSVJCTLS-LBPRGKRZSA-N -1 3 429.514 2.796 50 0 IFAAHM O=c1ccc(-c2ccncc2)nn1CCC[N-]S(=O)(=O)c1cccc(Cl)c1Cl ZINC000011746772 556650094 /nfs/dbraw/zinc/65/00/94/556650094.db2.gz MZIALLJVEYRDLR-UHFFFAOYSA-N -1 3 439.324 2.981 50 0 IFAAHM Cc1nn(C)cc1[C@H]1C2C(=Nc3ncnn31)c1cc([O-])ccc1O[C@@H]2c1cn(C)nc1C ZINC000017096862 556660617 /nfs/dbraw/zinc/66/06/17/556660617.db2.gz BUSDNXYLHAFKSX-LEWJYISDSA-N -1 3 430.472 2.627 50 0 IFAAHM Cc1cc(N2C(=O)CCS2(=O)=O)ccc1S(=O)(=O)[N-]c1cccc(C(F)(F)F)c1 ZINC000011858096 556663345 /nfs/dbraw/zinc/66/33/45/556663345.db2.gz ATEWOHCVGBUVPJ-UHFFFAOYSA-N -1 3 448.444 2.881 50 0 IFAAHM C[C@@H](OC(=O)c1ccc([C@@]2(C)NC(=O)[N-]C2=O)cc1)C(=O)Nc1ccccc1C(F)(F)F ZINC000072312591 556687717 /nfs/dbraw/zinc/68/77/17/556687717.db2.gz NLMAQRYIRQMXGR-BIBXISHDSA-N -1 3 449.385 2.944 50 0 IFAAHM NC(=O)C1([N-]S(=O)(=O)c2cc(Br)ccc2Br)CCCCC1 ZINC000072313029 556688828 /nfs/dbraw/zinc/68/88/28/556688828.db2.gz FZCMUTDPWQSEBY-UHFFFAOYSA-N -1 3 440.157 2.678 50 0 IFAAHM CCO[C@@H]1C[C@H]([N-]S(=O)(=O)c2cc(Cl)cc(Br)c2OC)[C@H]1OC ZINC000252513396 556691871 /nfs/dbraw/zinc/69/18/71/556691871.db2.gz ZNELTWSJFPPVIB-MISXGVKJSA-N -1 3 428.732 2.582 50 0 IFAAHM C[C@@H]1CCCN(C(=O)c2ccc(N3CCNCC3)c([N-]S(=O)(=O)c3ccccc3)c2)C1 ZINC000033033031 556713558 /nfs/dbraw/zinc/71/35/58/556713558.db2.gz MULHZBMWEQYNLK-GOSISDBHSA-N -1 3 442.585 2.769 50 0 IFAAHM CC(C)Cc1ccc(S(=O)(=O)[N-]c2cc(C(=O)N(C)C)ccc2N2CCNCC2)cc1 ZINC000033033433 556714032 /nfs/dbraw/zinc/71/40/32/556714032.db2.gz KQRYONFZCCXJEO-UHFFFAOYSA-N -1 3 444.601 2.797 50 0 IFAAHM CCN(CC)C(=O)c1ccc(N2CCNCC2)c([N-]S(=O)(=O)c2ccc(C)c(C)c2)c1 ZINC000033033361 556714153 /nfs/dbraw/zinc/71/41/53/556714153.db2.gz XPHISUOXHVIEKM-UHFFFAOYSA-N -1 3 444.601 2.996 50 0 IFAAHM CCc1ccc(S(=O)(=O)[N-]c2cc(C(=O)N(CC)CC)ccc2N2CCNCC2)cc1 ZINC000033033473 556714383 /nfs/dbraw/zinc/71/43/83/556714383.db2.gz NKFTXFXSLYTGEE-UHFFFAOYSA-N -1 3 444.601 2.941 50 0 IFAAHM CCCc1ccc(S(=O)(=O)[N-]c2cc(C(=O)NCC)ccc2N2CCNCC2)cc1 ZINC000033034177 556715518 /nfs/dbraw/zinc/71/55/18/556715518.db2.gz WAYSKHORBLJRGN-UHFFFAOYSA-N -1 3 430.574 2.599 50 0 IFAAHM Cc1ccc(S(=O)(=O)[N-]c2cc(C(=O)NC3CCCC3)ccc2N2CCNCC2)cc1 ZINC000033034239 556716320 /nfs/dbraw/zinc/71/63/20/556716320.db2.gz RARNLNFBOKPWRH-UHFFFAOYSA-N -1 3 442.585 2.878 50 0 IFAAHM N=C1Nc2nc3cc4c(cc3n2[C@@H](c2ccc([O-])c(Br)c2)N1)OCCCO4 ZINC000019354123 556745017 /nfs/dbraw/zinc/74/50/17/556745017.db2.gz FNAJAHKXMAKNQM-INIZCTEOSA-N -1 3 430.262 2.762 50 0 IFAAHM CCOC(=O)C[C@@H](c1ccc(OCc2ccccn2)cc1)c1oc(CO)cc(=O)c1[O-] ZINC000072401611 556800917 /nfs/dbraw/zinc/80/09/17/556800917.db2.gz AGOBCWNOHSDYCD-IBGZPJMESA-N -1 3 425.437 2.897 50 0 IFAAHM O=S(=O)([N-]CCCN1CCN(c2ccccc2)CC1)c1cc(-c2ccno2)cs1 ZINC000033169517 556884803 /nfs/dbraw/zinc/88/48/03/556884803.db2.gz NDOKEMKWFXIEIR-UHFFFAOYSA-N -1 3 432.571 2.894 50 0 IFAAHM O=C(CSc1nnc(CN2CCOCC2)n1-c1ccccc1)Nc1ccccc1[O-] ZINC000019842866 556930151 /nfs/dbraw/zinc/93/01/51/556930151.db2.gz JAZYYPMQMVVBAX-UHFFFAOYSA-N -1 3 425.514 2.536 50 0 IFAAHM C[C@H](OC(=O)c1cccc([N-]S(C)(=O)=O)c1)C(=O)Nc1ncc(Cl)cc1Cl ZINC000006144361 557011851 /nfs/dbraw/zinc/01/18/51/557011851.db2.gz YPCKKXIXFOIBBD-VIFPVBQESA-N -1 3 432.285 2.944 50 0 IFAAHM CC1=NN(c2ccc(C(=O)N3CCC([N-]S(=O)(=O)c4cccs4)CC3)cc2)CC1 ZINC000048236861 557047569 /nfs/dbraw/zinc/04/75/69/557047569.db2.gz ZOHDJVRIFQEVEU-UHFFFAOYSA-N -1 3 432.571 2.917 50 0 IFAAHM CCOc1ccc(-n2c(Cc3cc(=O)[n-]c(=O)[nH]3)nnc2SCc2ccccc2)cc1 ZINC000017315290 557053089 /nfs/dbraw/zinc/05/30/89/557053089.db2.gz UJSZRPFAYZALSH-UHFFFAOYSA-N -1 3 435.509 2.926 50 0 IFAAHM CCN(CC)Cc1nc(C2([N-]S(=O)(=O)c3ccc(OC)c(F)c3)CCCC2)no1 ZINC000048313182 557067383 /nfs/dbraw/zinc/06/73/83/557067383.db2.gz AOQGSRHEMLXBKQ-UHFFFAOYSA-N -1 3 426.514 2.807 50 0 IFAAHM C[C@@H](Sc1n[nH]c(=O)n1CCc1ccccc1)C(=O)c1ccc([N-]S(C)(=O)=O)cc1 ZINC000023223030 557074483 /nfs/dbraw/zinc/07/44/83/557074483.db2.gz HUUCZBYUQIUSCO-CQSZACIVSA-N -1 3 446.554 2.549 50 0 IFAAHM C[C@]1(CCc2ccccc2)NC(=O)N([N-]C(=O)c2ccc3c(c2)NC(=O)CCS3)C1=O ZINC000023945732 557126912 /nfs/dbraw/zinc/12/69/12/557126912.db2.gz YMVOYNQEVHXCCF-JOCHJYFZSA-N -1 3 438.509 2.709 50 0 IFAAHM Cc1noc(C)c1S(=O)(=O)[N-][C@@H](C)C(=O)Nc1cccc(NC(=O)c2cccs2)c1 ZINC000024029018 557132353 /nfs/dbraw/zinc/13/23/53/557132353.db2.gz LSYHYXMTHYFZCO-LBPRGKRZSA-N -1 3 448.526 2.911 50 0 IFAAHM CC(=O)[N-]C1=NN(C(C)=O)[C@@](C)(CCS(=O)(=O)c2ccc(Cl)c(Cl)c2)S1 ZINC000000725127 557154253 /nfs/dbraw/zinc/15/42/53/557154253.db2.gz UTPLQTTYEQYLDB-OAHLLOKOSA-N -1 3 438.358 2.876 50 0 IFAAHM O=C(CC[C@@H]1Cc2ccccc2NC1=O)N1CCC([N-]S(=O)(=O)c2cccs2)CC1 ZINC000025906330 557229965 /nfs/dbraw/zinc/22/99/65/557229965.db2.gz AFIFZJPCAICMCN-MRXNPFEDSA-N -1 3 447.582 2.609 50 0 IFAAHM COc1ccc(C2=NOC3=C([O-])N(c4cccc(Br)c4)C(=O)[C@H]23)cc1OC ZINC000018130333 557241978 /nfs/dbraw/zinc/24/19/78/557241978.db2.gz MELUXYNVRWFKJU-WBVHZDCISA-N -1 3 431.242 2.759 50 0 IFAAHM CCCS(=O)(=O)Nc1cc([N-]S(=O)(=O)c2cccc(C(=O)OC)c2)c(F)cc1F ZINC000072271978 557267235 /nfs/dbraw/zinc/26/72/35/557267235.db2.gz VGTWJPBNMLEKAS-UHFFFAOYSA-N -1 3 448.469 2.704 50 0 IFAAHM C[C@@H](OC(=O)C[N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)NC1CCCCC1 ZINC000032954707 557271728 /nfs/dbraw/zinc/27/17/28/557271728.db2.gz SUDOENBQJKDUGH-LLVKDONJSA-N -1 3 437.345 2.652 50 0 IFAAHM COC(=O)c1ccccc1NC(=O)CSc1nc2[n-]ncc2c(=O)n1-c1ccccc1 ZINC000051316697 557464663 /nfs/dbraw/zinc/46/46/63/557464663.db2.gz IXNADQDNDUYXCR-UHFFFAOYSA-N -1 3 435.465 2.626 50 0 IFAAHM COC(=O)c1ccccc1NC(=O)CSc1nc2n[n-]cc2c(=O)n1-c1ccccc1 ZINC000051316697 557464665 /nfs/dbraw/zinc/46/46/65/557464665.db2.gz IXNADQDNDUYXCR-UHFFFAOYSA-N -1 3 435.465 2.626 50 0 IFAAHM COc1ccc(CNC(=O)[C@H](CCSC)[N-]S(=O)(=O)c2ccccc2F)cc1 ZINC000003340722 562934453 /nfs/dbraw/zinc/93/44/53/562934453.db2.gz DYRKKPQWIITCRN-KRWDZBQOSA-N -1 3 426.535 2.551 50 0 IFAAHM COc1ccccc1-n1ncc2c1nc(SCC(=O)Nc1cccc(F)c1)[n-]c2=O ZINC000008602082 562955759 /nfs/dbraw/zinc/95/57/59/562955759.db2.gz SITDFDUREHSVSV-UHFFFAOYSA-N -1 3 425.445 2.987 50 0 IFAAHM CC(C)[C@H]([N-]S(=O)(=O)c1cccc2nsnc21)C(=O)NCc1ccc(Cl)cc1 ZINC000019106712 568739832 /nfs/dbraw/zinc/73/98/32/568739832.db2.gz YVKXIMYXPZJTRR-INIZCTEOSA-N -1 3 438.962 2.964 50 0 IFAAHM O=C1c2cccnc2C(=O)N1Cc1ccc(S(=O)(=O)[N-]Cc2ccc(F)cc2)s1 ZINC000015720762 568811739 /nfs/dbraw/zinc/81/17/39/568811739.db2.gz AMFFTHPLIKOFPC-UHFFFAOYSA-N -1 3 431.470 2.557 50 0 IFAAHM COc1cc(/C=C/C(=O)N2CCC([N-]S(=O)(=O)c3cccs3)CC2)cc(OC)c1 ZINC000026113985 568849723 /nfs/dbraw/zinc/84/97/23/568849723.db2.gz LWJGLVUJRWDHBZ-AATRIKPKSA-N -1 3 436.555 2.748 50 0 IFAAHM O=C(CSc1nc2c(cnn2CCO)c(=O)[n-]1)Nc1cc(C(F)(F)F)ccc1Cl ZINC000015881253 568855137 /nfs/dbraw/zinc/85/51/37/568855137.db2.gz SZYFVALMLYSRCP-UHFFFAOYSA-N -1 3 447.826 2.515 50 0 IFAAHM CN1CCN(c2ccc(-c3ccc([N-]S(=O)(=O)c4cccc(F)c4)cc3)nn2)CC1 ZINC000015882186 568856776 /nfs/dbraw/zinc/85/67/76/568856776.db2.gz BRAHTBXLCWCGNX-UHFFFAOYSA-N -1 3 427.505 2.835 50 0 IFAAHM O=S(=O)([N-]Cc1ccc(N2CCOCC2)nc1)c1ccc(Br)cc1Cl ZINC000012946559 568871125 /nfs/dbraw/zinc/87/11/25/568871125.db2.gz VWWBGMNLLROEOO-UHFFFAOYSA-N -1 3 446.754 2.813 50 0 IFAAHM COc1ccc(Cl)cc1S(=O)(=O)[N-][C@H]1CCN(Cc2noc(-c3ccccc3)n2)C1 ZINC000090592096 568888691 /nfs/dbraw/zinc/88/86/91/568888691.db2.gz LKHOZPAWSDICBZ-INIZCTEOSA-N -1 3 448.932 2.951 50 0 IFAAHM COc1cc([C@@H](CC(=O)NCc2csc(C)n2)c2oc(C)cc(=O)c2[O-])ccc1O ZINC000524729541 568903797 /nfs/dbraw/zinc/90/37/97/568903797.db2.gz XWFYPKBHYDVXLC-OAHLLOKOSA-N -1 3 430.482 2.971 50 0 IFAAHM CCOc1ccc(S(=O)(=O)Nc2ccc(N3CCN(CC)CC3)c(C(=O)[O-])c2)cc1 ZINC000064580593 568934498 /nfs/dbraw/zinc/93/44/98/568934498.db2.gz GPHQTVIOZGQAQJ-UHFFFAOYSA-N -1 3 433.530 2.726 50 0 IFAAHM Cc1ccc(F)cc1S(=O)(=O)NCc1nnc(C(=O)[N-]c2ccc(F)cc2F)s1 ZINC000064991835 569084339 /nfs/dbraw/zinc/08/43/39/569084339.db2.gz GYDPFDFWBGUGEH-UHFFFAOYSA-N -1 3 442.444 2.995 50 0 IFAAHM O=C(Nc1ccc(F)cc1F)c1nnc(C[N-]S(=O)(=O)c2ccc(F)cc2)s1 ZINC000064991800 569084881 /nfs/dbraw/zinc/08/48/81/569084881.db2.gz LVBQWZMHPBNXFT-UHFFFAOYSA-N -1 3 428.417 2.686 50 0 IFAAHM Cc1nc2ccccc2nc1N1CCN([C@@H](C(=O)[O-])c2c[nH]c3cc(CO)ccc32)CC1 ZINC000036358930 569085362 /nfs/dbraw/zinc/08/53/62/569085362.db2.gz GMQGCSFDNVPKSK-JOCHJYFZSA-N -1 3 431.496 2.860 50 0 IFAAHM O=C(c1nnc(-c2csc(S(=O)(=O)[N-]CCCc3ccccc3)c2)o1)N1CCCC1 ZINC000065098795 569104245 /nfs/dbraw/zinc/10/42/45/569104245.db2.gz JAADPXASCJEDSA-UHFFFAOYSA-N -1 3 446.554 2.945 50 0 IFAAHM O=C(c1nnc(-c2csc(S(=O)(=O)[N-]Cc3ccccc3)c2)o1)N1CCCCC1 ZINC000065099011 569105105 /nfs/dbraw/zinc/10/51/05/569105105.db2.gz ZAIMRHSBQKDMTG-UHFFFAOYSA-N -1 3 432.527 2.903 50 0 IFAAHM NC(=O)COc1ccc(C(=O)Nc2cccc(S(=O)(=O)[N-]c3ccccc3F)c2)cc1 ZINC000009883719 569150147 /nfs/dbraw/zinc/15/01/47/569150147.db2.gz FAFYGRORHVXMRI-UHFFFAOYSA-N -1 3 443.456 2.743 50 0 IFAAHM CCOC(=O)C[C@H](c1ccc(-c2ccc(C(=O)OC)cc2)o1)c1oc(CO)cc(=O)c1[O-] ZINC000071286561 569150933 /nfs/dbraw/zinc/15/09/33/569150933.db2.gz BAVBYJCEHPMIPK-MRXNPFEDSA-N -1 3 442.420 2.969 50 0 IFAAHM O=C(CNC(=O)c1c[n-]c2ccccc2c1=O)N1CCn2cccc2[C@@H]1c1ccccc1 ZINC000071824278 569154699 /nfs/dbraw/zinc/15/46/99/569154699.db2.gz 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O=C(c1ccccc1)N1CCC(c2nc3c(nnn3Cc3cccc(F)c3)c(=O)[n-]2)CC1 ZINC000001355282 569212356 /nfs/dbraw/zinc/21/23/56/569212356.db2.gz HSAMIJGNJGWPRY-UHFFFAOYSA-N -1 3 432.459 2.722 50 0 IFAAHM O=C(NCC(F)(F)F)c1ccc(S(=O)(=O)[N-]c2ccc(F)c(-c3nc[nH]n3)c2)cc1 ZINC000253419758 569266837 /nfs/dbraw/zinc/26/68/37/569266837.db2.gz CHWBJDPNOPQGAJ-UHFFFAOYSA-N -1 3 443.382 2.704 50 0 IFAAHM COc1ccc(Br)cc1S(=O)(=O)[N-][C@H](CC(C)C)C(=O)Nc1cc[nH]n1 ZINC000079060809 569323878 /nfs/dbraw/zinc/32/38/78/569323878.db2.gz PUTAVHKGOTZWHH-GFCCVEGCSA-N -1 3 445.339 2.513 50 0 IFAAHM COc1ccc([C@@H]2SCC(=O)Nc3c2c(=O)[n-]n3C2CCOCC2)c(OC)c1OC ZINC000095477263 569373122 /nfs/dbraw/zinc/37/31/22/569373122.db2.gz GRGNXJIERVAKLS-SFHVURJKSA-N -1 3 435.502 2.978 50 0 IFAAHM O=C(NC1(CO)CCOCC1)c1ccc(Cl)c([N-]S(=O)(=O)c2ccc(F)cc2)c1 ZINC000095997265 569378871 /nfs/dbraw/zinc/37/88/71/569378871.db2.gz JXGPOEXDOFEDIN-UHFFFAOYSA-N -1 3 442.896 2.551 50 0 IFAAHM Cc1ccc(-c2nn(Cc3ccccc3)cc2CN2CCN3C(=O)[N-]C(=O)[C@H]3C2)cc1C 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AHNBOUTXCYABJP-JTQLQIEISA-N -1 3 435.889 2.752 50 0 IFAAHM COc1ccc2[nH]c3c(c2c1)CCN[C@@H]3c1c(=O)[nH]c(=O)n(-c2cccc(Cl)c2)c1[O-] ZINC000009317563 569522387 /nfs/dbraw/zinc/52/23/87/569522387.db2.gz ZRHJDTUAWFGRDI-LJQANCHMSA-N -1 3 438.871 2.610 50 0 IFAAHM CCOc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)CNC(=O)c3ccco3)cc2)cc1 ZINC000009442632 569535574 /nfs/dbraw/zinc/53/55/74/569535574.db2.gz AFUDMWDQZXQHGQ-UHFFFAOYSA-N -1 3 443.481 2.848 50 0 IFAAHM CCOc1cc(CNC(=O)[C@@H]([N-]S(=O)(=O)c2cccs2)C(C)C)ccc1OC ZINC000009528440 569544729 /nfs/dbraw/zinc/54/47/29/569544729.db2.gz SQAGIKIUOMWHGG-SFHVURJKSA-N -1 3 426.560 2.775 50 0 IFAAHM CCCCc1ccc([N-]S(=O)(=O)c2ccc(C)c(C(=O)N3CCNC(=O)C3)c2)cc1 ZINC000009715543 569563097 /nfs/dbraw/zinc/56/30/97/569563097.db2.gz DBGXSMXHIAVHJY-UHFFFAOYSA-N -1 3 429.542 2.710 50 0 IFAAHM O=C(c1ccncc1)N1CCC(C[N-]S(=O)(=O)c2ccc(Br)s2)CC1 ZINC000070921337 569563298 /nfs/dbraw/zinc/56/32/98/569563298.db2.gz ZCUXITOWRAWGSF-UHFFFAOYSA-N -1 3 444.376 2.736 50 0 IFAAHM CCOC(=O)[C@@H]1CCCN(C(=O)C(=C([O-])c2ccc(F)cc2)n2cc(Cl)ccc2=O)C1 ZINC000009805527 569568760 /nfs/dbraw/zinc/56/87/60/569568760.db2.gz LSQXEIAJPUYUEJ-BEFAXECRSA-N -1 3 448.878 2.867 50 0 IFAAHM CCOc1ccccc1N1C(=O)[N-]C(=O)[C@@]2(Cc3ccccc3N3CCN(C)C[C@@H]32)C1=O ZINC000008974672 132299549 /nfs/dbraw/zinc/29/95/49/132299549.db2.gz RJACSUWJZCCQGC-YKSBVNFPSA-N -1 3 434.496 2.872 50 0 IFAAHM O=C(CC[N-]S(=O)(=O)c1cccs1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000009468288 132318382 /nfs/dbraw/zinc/31/83/82/132318382.db2.gz PZAGCOLRXSOJCA-UHFFFAOYSA-N -1 3 447.504 2.784 50 0 IFAAHM CCCCC(=O)Nc1ccc(N2CCC(C(N)=O)(N3CCCCC3)CC2)cc1C(=O)[O-] ZINC000035422652 519914616 /nfs/dbraw/zinc/91/46/16/519914616.db2.gz HKADOTNZXLXGIM-UHFFFAOYSA-N -1 3 430.549 2.824 50 0 IFAAHM CCOC(=O)[C@]([N-]S(=O)(=O)c1ccc(C)cc1)(NCc1ccccc1)C(F)(F)F ZINC000020609083 521176884 /nfs/dbraw/zinc/17/68/84/521176884.db2.gz ACWAYFMZDLIQJO-GOSISDBHSA-N -1 3 430.448 2.885 50 0 IFAAHM CCN1CCN(Cc2ccc([N-]S(=O)(=O)c3ccc4c(c3)CCCC(=O)N4)cc2)CC1 ZINC000021532012 521688917 /nfs/dbraw/zinc/68/89/17/521688917.db2.gz MZXRRXXSZVCTJS-UHFFFAOYSA-N -1 3 442.585 2.900 50 0 IFAAHM COc1cc(-c2noc(C[N-]S(=O)(=O)c3ccc(Cl)cc3)n2)cc(OC)c1OC ZINC000035845494 521917891 /nfs/dbraw/zinc/91/78/91/521917891.db2.gz FLSPEKKDGLSNQM-UHFFFAOYSA-N -1 3 439.877 2.894 50 0 IFAAHM CN(C)S(=O)(=O)c1ccc(C(=O)[N-]c2nnc(Cc3ccc(Cl)s3)o2)cc1 ZINC000012444114 521981233 /nfs/dbraw/zinc/98/12/33/521981233.db2.gz AGXIORSAEGWISX-UHFFFAOYSA-N -1 3 426.907 2.878 50 0 IFAAHM COc1ccc(C(=O)Oc2ccc([C@@H]3SC([N-]C(C)=O)=NN3C(C)=O)cc2)cc1OC ZINC000020895739 523773408 /nfs/dbraw/zinc/77/34/08/523773408.db2.gz NYRFCXRQEIXBQN-IBGZPJMESA-N -1 3 443.481 2.924 50 0 IFAAHM COc1ccc(C([O-])=C2[C@H](c3ccc4c(c3)OCO4)NC(=O)N[C@]2(O)C(F)(F)F)cc1 ZINC000036056656 523778210 /nfs/dbraw/zinc/77/82/10/523778210.db2.gz PRTCGQRTMLEBJQ-TXPKVOOTSA-N -1 3 438.358 2.528 50 0 IFAAHM COc1ccc(Cc2nn3c(nnc3SCC(=O)Nc3ccc(F)cc3)[n-]c2=O)cc1 ZINC000015882079 524166353 /nfs/dbraw/zinc/16/63/53/524166353.db2.gz HIVCMAFQKJIQKX-UHFFFAOYSA-N -1 3 440.460 2.694 50 0 IFAAHM COc1ccccc1CNC(=O)[C@@H](Cc1ccccc1)[N-]S(=O)(=O)c1cccs1 ZINC000020848354 524474233 /nfs/dbraw/zinc/47/42/33/524474233.db2.gz BDZURDMASIJRCS-GOSISDBHSA-N -1 3 430.551 2.963 50 0 IFAAHM COc1ccc(OC)c(-c2nc3c(c(S(C)(=O)=O)nn3-c3ccccc3)c(=O)[n-]2)c1 ZINC000035066925 524795615 /nfs/dbraw/zinc/79/56/15/524795615.db2.gz QGABOHJFEJUIRG-UHFFFAOYSA-N -1 3 426.454 2.609 50 0 IFAAHM Cc1cc(N2C(=O)CCS2(=O)=O)cc(C)c1S(=O)(=O)[N-]c1cccc(Cl)c1 ZINC000011904783 525050906 /nfs/dbraw/zinc/05/09/06/525050906.db2.gz FIYWJCUNERKBNN-UHFFFAOYSA-N -1 3 428.919 2.824 50 0 IFAAHM Cc1ccc(NC(=O)CSc2nc3c(nc[n-]c3=O)n2C[C@@H]2CCCO2)c(Cl)c1 ZINC000012447166 525077770 /nfs/dbraw/zinc/07/77/70/525077770.db2.gz NVUKXGTYJOCEHB-LBPRGKRZSA-N -1 3 433.921 2.991 50 0 biogenic,in-vitro IFAAHM COc1cccc(-c2nc3c(c(S(C)(=O)=O)nn3-c3ccccc3)c(=O)[n-]2)c1OC ZINC000035066923 525727414 /nfs/dbraw/zinc/72/74/14/525727414.db2.gz RVKYUBULFFPGMT-UHFFFAOYSA-N -1 3 426.454 2.609 50 0 IFAAHM C[C@@H](Sc1nnc(NC[C@H]2CCCO2)s1)C(=O)c1ccc([N-]S(C)(=O)=O)cc1 ZINC000012630846 526015264 /nfs/dbraw/zinc/01/52/64/526015264.db2.gz ADAQHFLLUAFEGA-BXUZGUMPSA-N -1 3 442.588 2.864 50 0 IFAAHM O=C(CC1CCCC1)N1CCC[C@@H](c2nc3c(nnn3Cc3ccc(F)cc3)c(=O)[n-]2)C1 ZINC000021178142 526354281 /nfs/dbraw/zinc/35/42/81/526354281.db2.gz BXMJLTGKNLMGAJ-QGZVFWFLSA-N -1 3 438.507 2.988 50 0 IFAAHM O=C1c2cccnc2C(=O)N1Cc1ccc(F)cc1S(=O)(=O)[N-]c1ccccc1F ZINC000020935798 527137043 /nfs/dbraw/zinc/13/70/43/527137043.db2.gz BKPAYUAYBOUMEE-UHFFFAOYSA-N -1 3 429.404 2.957 50 0 IFAAHM O=C(Cn1[n-]c(=O)c2ccccc2c1=O)NC1CCN(Cc2ccc(Cl)cc2)CC1 ZINC000012893574 527416581 /nfs/dbraw/zinc/41/65/81/527416581.db2.gz CHFQMTQFOMMXLX-UHFFFAOYSA-N -1 3 426.904 2.536 50 0 IFAAHM O=C(Nc1nc2ccccc2[nH]1)c1ccc(Cl)c(S(=O)(=O)[N-]C[C@H]2CCCO2)c1 ZINC000012729479 527515851 /nfs/dbraw/zinc/51/58/51/527515851.db2.gz XZYNGUWINVDRAD-CYBMUJFWSA-N -1 3 434.905 2.926 50 0 IFAAHM O=C(Nc1ncccc1O)c1cccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)c1 ZINC000022265130 527522166 /nfs/dbraw/zinc/52/21/66/527522166.db2.gz CKXGWVDUUWUNFP-UHFFFAOYSA-N -1 3 427.438 2.612 50 0 IFAAHM CCOc1cc(C2C(C(=O)OC)=CN(C)C=C2C(=O)OC)cc(Br)c1[O-] ZINC000002797006 555822811 /nfs/dbraw/zinc/82/28/11/555822811.db2.gz RBSWICOLMQONHX-UHFFFAOYSA-N -1 3 426.263 2.696 50 0 IFAAHM CCOc1ccc2nc(NC(=O)CC[N-]S(=O)(=O)c3cccc4nonc43)sc2c1 ZINC000003665237 555944833 /nfs/dbraw/zinc/94/48/33/555944833.db2.gz GGCWYDUKELHODL-UHFFFAOYSA-N -1 3 447.498 2.538 50 0 IFAAHM COc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OCCOC(C)C)cc(Br)c1[O-] ZINC000004113596 555963759 /nfs/dbraw/zinc/96/37/59/555963759.db2.gz DDFHHBJHPJDSKX-OAHLLOKOSA-N -1 3 443.294 2.759 50 0 biogenic,in-vitro IFAAHM CSCc1nnc([N-]C(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)o1 ZINC000002720232 556126503 /nfs/dbraw/zinc/12/65/03/556126503.db2.gz NQGLQOSLNZHQOB-UHFFFAOYSA-N -1 3 444.538 2.932 50 0 IFAAHM CC(=O)[N-]C1=NN(C(C)=O)[C@]2(S1)c1ccccc1N(CCOc1ccccc1C)C2=O ZINC000008843684 556226397 /nfs/dbraw/zinc/22/63/97/556226397.db2.gz NIJWJHLDYJEOAV-QFIPXVFZSA-N -1 3 438.509 2.576 50 0 IFAAHM CCS(=O)(=O)c1ncc(Cl)c(C(=O)[N-]c2nc(C)c(C(=O)OCC(C)C)s2)n1 ZINC000008868063 556228383 /nfs/dbraw/zinc/22/83/83/556228383.db2.gz IIGQZIVCTIGHDT-UHFFFAOYSA-N -1 3 446.938 2.754 50 0 IFAAHM CC(C)[C@@H]([N-]S(=O)(=O)c1ccccc1F)C(=O)NCc1ccc(N2CCCC2=O)cc1 ZINC000032769077 556333940 /nfs/dbraw/zinc/33/39/40/556333940.db2.gz HCAFNYRGDDPBRF-OAQYLSRUSA-N -1 3 447.532 2.572 50 0 IFAAHM Cc1cc(Nc2ccc([N-]S(=O)(=O)c3ccc4c(c3)OCCO4)cc2)n2ncnc2n1 ZINC000032784312 556349587 /nfs/dbraw/zinc/34/95/87/556349587.db2.gz DYAWTZWNJABEOY-UHFFFAOYSA-N -1 3 438.469 2.748 50 0 IFAAHM Cc1ccc(NC(=O)[C@@H](C)OC(=O)c2ccccc2SC[C@@]2(C)NC(=O)[N-]C2=O)cc1 ZINC000013068689 556452635 /nfs/dbraw/zinc/45/26/35/556452635.db2.gz DJXLZGCZQZYGHL-JLCFBVMHSA-N -1 3 441.509 2.869 50 0 IFAAHM O=C(CSc1n[n-]c(COc2ccc(Cl)cc2)n1)N1CCN(c2ccccn2)CC1 ZINC000030592201 556499055 /nfs/dbraw/zinc/49/90/55/556499055.db2.gz MXSWXCFUHPFXJZ-UHFFFAOYSA-N -1 3 444.948 2.873 50 0 IFAAHM CC(=O)N1CCc2cc(S(=O)(=O)NN=c3[n-]cc(C(F)(F)F)cc3Cl)ccc21 ZINC000015243784 556513304 /nfs/dbraw/zinc/51/33/04/556513304.db2.gz RCTJNIFZJAHMQJ-UHFFFAOYSA-N -1 3 434.827 2.968 50 0 IFAAHM CCOC(=O)c1c(-c2ccccc2)csc1[N-]C(=O)C(=O)N[C@@H](C)c1nncn1C ZINC000072296088 556520842 /nfs/dbraw/zinc/52/08/42/556520842.db2.gz LETOJNBQVLGWMX-LBPRGKRZSA-N -1 3 427.486 2.536 50 0 IFAAHM C[C@@H]1CN(CCCNC(=O)c2ccc([N-]S(=O)(=O)c3ccc(F)cc3)cc2)C[C@@H](C)O1 ZINC000032899242 556524589 /nfs/dbraw/zinc/52/45/89/556524589.db2.gz UOWBTIDFDKETCX-IAGOWNOFSA-N -1 3 449.548 2.856 50 0 IFAAHM COc1ccc(-c2nn3c(nnc3SCC(=O)Nc3ccccc3F)[n-]c2=O)cc1 ZINC000015882034 556560942 /nfs/dbraw/zinc/56/09/42/556560942.db2.gz TZADAQFXAFABTI-UHFFFAOYSA-N -1 3 426.433 2.770 50 0 IFAAHM O=C(c1ccccc1[O-])N1CCN([C@@H]2CCN(c3ccc(C(F)(F)F)cc3)C2=O)CC1 ZINC000072308215 556564680 /nfs/dbraw/zinc/56/46/80/556564680.db2.gz 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IFAAHM CCCn1nc(C(=O)Nc2cccc(S(=O)(=O)[N-]c3ccccc3F)c2)ccc1=O ZINC000033028264 556708922 /nfs/dbraw/zinc/70/89/22/556708922.db2.gz CDTRYAGDDZMAML-UHFFFAOYSA-N -1 3 430.461 2.846 50 0 IFAAHM C[C@H]1CCCN(C(=O)c2ccc(N3CCNCC3)c([N-]S(=O)(=O)c3ccccc3)c2)C1 ZINC000033033033 556713589 /nfs/dbraw/zinc/71/35/89/556713589.db2.gz MULHZBMWEQYNLK-SFHVURJKSA-N -1 3 442.585 2.769 50 0 IFAAHM Cc1ccc(S(=O)(=O)[N-]c2cc(C(=O)N3CCCC3)ccc2N2CCNCC2)c(C)c1 ZINC000033033323 556714082 /nfs/dbraw/zinc/71/40/82/556714082.db2.gz WXWRWGJHGPARMJ-UHFFFAOYSA-N -1 3 442.585 2.750 50 0 IFAAHM CC[C@H](C)NC(=O)c1ccc(N2CCNCC2)c([N-]S(=O)(=O)c2ccc(F)cc2)c1 ZINC000033033935 556715190 /nfs/dbraw/zinc/71/51/90/556715190.db2.gz BFUQRGGBJLPZHO-HNNXBMFYSA-N -1 3 434.537 2.564 50 0 IFAAHM O=C(C[C@@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)Nc1nc(-c2ccccn2)n[n-]1 ZINC000058054887 556755545 /nfs/dbraw/zinc/75/55/45/556755545.db2.gz OLVZNJZXTVTYBV-ZDUSSCGKSA-N -1 3 434.403 2.749 50 0 IFAAHM CCOC(=O)C[C@@H](c1ccccc1OCc1ccccn1)c1oc(CO)cc(=O)c1[O-] ZINC000072401084 556799761 /nfs/dbraw/zinc/79/97/61/556799761.db2.gz KKBOMRYLRSTGRI-SFHVURJKSA-N -1 3 425.437 2.897 50 0 IFAAHM Cc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)NCCCN2CCOCC2)ccc1C ZINC000019943686 556953939 /nfs/dbraw/zinc/95/39/39/556953939.db2.gz MDFYYEUGRXXVJD-UHFFFAOYSA-N -1 3 431.558 2.556 50 0 IFAAHM COc1ccc(S(=O)(=O)N2CCC[C@@H]2c2cncc([N-]c3ncccn3)n2)cc1C ZINC000072376359 556954507 /nfs/dbraw/zinc/95/45/07/556954507.db2.gz VQLMBWPVUSVYKY-QGZVFWFLSA-N -1 3 426.502 2.853 50 0 IFAAHM O=c1ccccn1CC[N-]S(=O)(=O)c1csc(-c2ccc(Br)cc2)n1 ZINC000097001923 556978524 /nfs/dbraw/zinc/97/85/24/556978524.db2.gz IHAONNZLQZNXHB-UHFFFAOYSA-N -1 3 440.344 2.713 50 0 IFAAHM CC(C)(C)NC(=O)[C@@H]1CSCN1C(=O)c1c[n-]c2c(OC(F)(F)F)cccc2c1=O ZINC000097109055 556989815 /nfs/dbraw/zinc/98/98/15/556989815.db2.gz GECCAOHJYFQHQO-LBPRGKRZSA-N -1 3 443.447 2.857 50 0 IFAAHM CCCc1ccc(S(=O)(=O)N2CCC([N-]S(=O)(=O)c3cccs3)CC2)cc1 ZINC000010680230 557000649 /nfs/dbraw/zinc/00/06/49/557000649.db2.gz JVQWMSHFHRYQBU-UHFFFAOYSA-N -1 3 428.601 2.832 50 0 IFAAHM COC(=O)C1CCN([C@H](c2sc3nc(C)nn3c2[O-])c2ccc(OC)c(OC)c2)CC1 ZINC000023157094 557029852 /nfs/dbraw/zinc/02/98/52/557029852.db2.gz ZZBIIPBTRPYTET-KRWDZBQOSA-N -1 3 446.529 2.796 50 0 IFAAHM O=C(Nc1ccc(S(=O)(=O)[N-]CC(F)(F)F)cc1)c1cc2ccccc2c(=O)[nH]1 ZINC000023004678 557056761 /nfs/dbraw/zinc/05/67/61/557056761.db2.gz ZDCZZUNYESNREM-UHFFFAOYSA-N -1 3 425.388 2.621 50 0 IFAAHM O=C(CCc1cnn(-c2ccccc2)c1)N1CCC([N-]S(=O)(=O)c2cccs2)CC1 ZINC000011451903 557150440 /nfs/dbraw/zinc/15/04/40/557150440.db2.gz UEJXRTROCCKPCK-UHFFFAOYSA-N -1 3 444.582 2.836 50 0 IFAAHM C[C@@H]([N-]S(=O)(=O)c1ccccc1F)C(=O)Nc1ccc(N2CCCC2=O)c(Cl)c1 ZINC000024986580 557186482 /nfs/dbraw/zinc/18/64/82/557186482.db2.gz PIHPJVYIFVPDKT-GFCCVEGCSA-N -1 3 439.896 2.911 50 0 IFAAHM Cc1cccc([N-]S(=O)(=O)c2ccc(C)c(C(=O)NCCCN3CCOCC3)c2)c1 ZINC000025285954 557202520 /nfs/dbraw/zinc/20/25/20/557202520.db2.gz JPNFAPIYKGKDRN-UHFFFAOYSA-N -1 3 431.558 2.556 50 0 IFAAHM CCOC(=O)c1[n-]n(-c2ccc(Cl)cc2)c2c(O)n(-c3ccc(OC)cc3)c(=O)c1-2 ZINC000100224939 557249195 /nfs/dbraw/zinc/24/91/95/557249195.db2.gz ZMKUUKJPBNPUNJ-AEFFLSMTSA-N -1 3 427.844 2.646 50 0 IFAAHM CCOC(=O)C(C=Nc1ccc([C@]([O-])(C(=O)OCC)C(F)(F)F)cc1C)C(=O)OCC ZINC000102069340 557298347 /nfs/dbraw/zinc/29/83/47/557298347.db2.gz IQLYUQNVUYSHJC-IBGZPJMESA-N -1 3 447.406 2.730 50 0 IFAAHM O=C(C[N-]S(=O)(=O)c1ccccc1C(F)(F)F)NCc1cccc(OC(F)F)c1 ZINC000225808464 557779581 /nfs/dbraw/zinc/77/95/81/557779581.db2.gz KNLYMYZWQQVVDR-UHFFFAOYSA-N -1 3 438.374 2.902 50 0 IFAAHM Cc1nc(C)c(S(=O)(=O)[N-]C(C)(C)CC(=O)N2CCN(c3ccccc3)CC2)s1 ZINC000225829153 557782310 /nfs/dbraw/zinc/78/23/10/557782310.db2.gz VHDPEIYFXAVJLN-UHFFFAOYSA-N -1 3 436.603 2.556 50 0 IFAAHM CCN(CC)S(=O)(=O)c1ccc([O-])c(C(=O)OCC(=O)N2c3ccccc3C[C@H]2C)c1 ZINC000002659927 562929639 /nfs/dbraw/zinc/92/96/39/562929639.db2.gz QOBMBJQFYPDGRM-OAHLLOKOSA-N -1 3 446.525 2.557 50 0 IFAAHM Cc1ccc(S(=O)(=O)[N-][C@@]2(C(F)(F)F)NC(=O)N(c3ccccc3F)C2=O)cc1 ZINC000003626893 562936876 /nfs/dbraw/zinc/93/68/76/562936876.db2.gz ULVALYAYYZUZCL-INIZCTEOSA-N -1 3 431.367 2.632 50 0 IFAAHM O=C(NCc1ccco1)[C@H]([N-]S(=O)(=O)c1cccc2nsnc21)c1ccccc1 ZINC000004102113 562941939 /nfs/dbraw/zinc/94/19/39/562941939.db2.gz RPLVDMDVQKJNKG-QGZVFWFLSA-N -1 3 428.495 2.620 50 0 IFAAHM CC(=O)[N-]C1=NN(C(C)=O)[C@](C)(CCS(=O)(=O)c2ccc(Cl)c(Cl)c2)S1 ZINC000008667382 562960651 /nfs/dbraw/zinc/96/06/51/562960651.db2.gz UTPLQTTYEQYLDB-HNNXBMFYSA-N -1 3 438.358 2.876 50 0 IFAAHM Cc1nc(CC(C)C)cc(C(=O)N2CCC[C@@H](C[N-]S(=O)(=O)c3cccs3)C2)n1 ZINC000012761231 562983191 /nfs/dbraw/zinc/98/31/91/562983191.db2.gz NWGXCYFHMJJOJJ-INIZCTEOSA-N -1 3 436.603 2.876 50 0 IFAAHM COc1cc(S(=O)(=O)[N-]c2ccccc2F)cc(C(=O)Nc2cnn(C)c2)c1OC ZINC000025306245 568650959 /nfs/dbraw/zinc/65/09/59/568650959.db2.gz GYFURNYOVSEUDW-UHFFFAOYSA-N -1 3 434.449 2.630 50 0 IFAAHM COC(=O)c1c(C)nc(=O)[n-]c1SCC(=O)Nc1ccc(Br)cc1C ZINC000031618018 568741010 /nfs/dbraw/zinc/74/10/10/568741010.db2.gz WGYJGPUVQNPYCJ-UHFFFAOYSA-N -1 3 426.292 2.667 50 0 IFAAHM O=S(=O)([N-]CCNc1nnnn1-c1ccccc1)c1cc(C(F)(F)F)ccc1Cl ZINC000084572652 568798858 /nfs/dbraw/zinc/79/88/58/568798858.db2.gz JARYTWXJVTZEQI-UHFFFAOYSA-N -1 3 446.842 2.725 50 0 IFAAHM C[C@@H]1CN(CCCNC(=O)[C@@H]2CCCN2C(=O)c2ccc3ccccc3c2[O-])C[C@H](C)O1 ZINC000084706242 568800055 /nfs/dbraw/zinc/80/00/55/568800055.db2.gz XIPZRANJHIAQPA-SVMVAKDDSA-N -1 3 439.556 2.766 50 0 IFAAHM C[C@@H]1CN(CCCNC(=O)[C@@H]2CCCN2C(=O)c2ccc3ccccc3c2[O-])C[C@@H](C)O1 ZINC000084706247 568800086 /nfs/dbraw/zinc/80/00/86/568800086.db2.gz XIPZRANJHIAQPA-HMFYCAOWSA-N -1 3 439.556 2.766 50 0 IFAAHM O=S(=O)([N-]Cc1nnc2n1CC[C@H](C(F)(F)F)C2)c1ccccc1C(F)(F)F ZINC000575414571 568862272 /nfs/dbraw/zinc/86/22/72/568862272.db2.gz KYFLCWHUZSVJSU-VIFPVBQESA-N -1 3 428.358 2.900 50 0 IFAAHM CCc1nc(CN2C(=O)COc3ccc(S(=O)(=O)[N-]c4cccc(C)c4C)cc32)no1 ZINC000064450647 568928558 /nfs/dbraw/zinc/92/85/58/568928558.db2.gz XLMWCXPBLVOZFE-UHFFFAOYSA-N -1 3 442.497 2.975 50 0 IFAAHM CCOC[C@@H](O)CN(CCOC)Cc1nc(=O)c2c(-c3ccc(OC)cc3)csc2[n-]1 ZINC000036206283 568972715 /nfs/dbraw/zinc/97/27/15/568972715.db2.gz VDROCCCDLZFDLC-INIZCTEOSA-N -1 3 447.557 2.506 50 0 IFAAHM O=C(c1nnc(-c2csc(S(=O)(=O)[N-]Cc3ccc(F)cc3)c2)o1)N1CCCC1 ZINC000065098834 569104323 /nfs/dbraw/zinc/10/43/23/569104323.db2.gz VPLYZLDOWGYAQV-UHFFFAOYSA-N -1 3 436.490 2.652 50 0 IFAAHM CCN1C(=O)COc2ccc(-c3noc(C[N-]S(=O)(=O)c4ccc(Cl)cc4)n3)cc21 ZINC000065098277 569104745 /nfs/dbraw/zinc/10/47/45/569104745.db2.gz NKRPVEKKFCWFLW-UHFFFAOYSA-N -1 3 448.888 2.614 50 0 IFAAHM O=C(c1nnc(-c2csc(S(=O)(=O)[N-]Cc3cccs3)c2)o1)N1CCCCC1 ZINC000065098990 569105071 /nfs/dbraw/zinc/10/50/71/569105071.db2.gz XFTKGTSGTICCQX-UHFFFAOYSA-N -1 3 438.556 2.964 50 0 IFAAHM CC(C)OCCC[N-]S(=O)(=O)c1cc(-c2nnc(C(=O)N3CCCCC3)o2)cs1 ZINC000065099000 569105097 /nfs/dbraw/zinc/10/50/97/569105097.db2.gz GDYVAGJMLZJWKP-UHFFFAOYSA-N -1 3 442.563 2.518 50 0 IFAAHM 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/nfs/dbraw/zinc/51/49/02/556514902.db2.gz HUYZNILDGXTWMZ-UHFFFAOYSA-N -1 3 426.651 2.555 50 0 IFAAHM C[C@H]1CN(CCCNC(=O)c2ccc(S(=O)(=O)[N-]c3ccc(F)cc3)cc2)C[C@H](C)O1 ZINC000032899238 556523983 /nfs/dbraw/zinc/52/39/83/556523983.db2.gz UOWMCJOYSXIYAX-IRXDYDNUSA-N -1 3 449.548 2.856 50 0 IFAAHM O=S(=O)(/C=C/c1ccc(Cl)cc1)[N-]c1cc(N2CCCS2(=O)=O)ccc1[O-] ZINC000072307277 556562116 /nfs/dbraw/zinc/56/21/16/556562116.db2.gz DDMHSZCZUNGDSP-DHZHZOJOSA-N -1 3 428.919 2.998 50 0 IFAAHM O=S(=O)(/C=C/c1ccc(Cl)cc1)[N-]c1cc(N2CCCS2(=O)=O)ccc1O ZINC000072307277 556562118 /nfs/dbraw/zinc/56/21/18/556562118.db2.gz DDMHSZCZUNGDSP-DHZHZOJOSA-N -1 3 428.919 2.998 50 0 IFAAHM CCOC(=O)C(=O)[N-]c1sc(C(=O)NCCc2ccccc2)c(C)c1C(=O)OCC ZINC000016426295 556606549 /nfs/dbraw/zinc/60/65/49/556606549.db2.gz IREZMTGWMMMRAI-UHFFFAOYSA-N -1 3 432.498 2.707 50 0 IFAAHM CSCC[C@@H](NC(=O)CC[N-]S(=O)(=O)c1cccs1)c1nc2ccccc2[nH]1 ZINC000032990908 556609676 /nfs/dbraw/zinc/60/96/76/556609676.db2.gz FSGHUAMCRVHBIP-OAHLLOKOSA-N 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CS(=O)(=O)N1CCc2cc([N-]S(=O)(=O)c3ccc(Br)cc3)ccc21 ZINC000011906526 556671491 /nfs/dbraw/zinc/67/14/91/556671491.db2.gz QXYZOXOIGUEDLD-UHFFFAOYSA-N -1 3 431.333 2.572 50 0 IFAAHM C[C@H](OC(=O)c1ccc([C@@]2(C)NC(=O)[N-]C2=O)cc1)C(=O)Nc1ccccc1C(F)(F)F ZINC000072312590 556687632 /nfs/dbraw/zinc/68/76/32/556687632.db2.gz NLMAQRYIRQMXGR-PRWKNARSSA-N -1 3 449.385 2.944 50 0 IFAAHM CC[C@H](C)NC(=O)c1ccc(N2CCNCC2)c([N-]S(=O)(=O)c2ccc(C)cc2)c1 ZINC000033033957 556715181 /nfs/dbraw/zinc/71/51/81/556715181.db2.gz VUIMFHCRNLDWCK-KRWDZBQOSA-N -1 3 430.574 2.734 50 0 IFAAHM Cc1ccc(C)c(S(=O)(=O)[N-]c2cc(C(=O)NCC(C)C)ccc2N2CCNCC2)c1 ZINC000033034314 556716333 /nfs/dbraw/zinc/71/63/33/556716333.db2.gz SLLGVUAVPCEKKZ-UHFFFAOYSA-N -1 3 444.601 2.900 50 0 IFAAHM CCCNC(=O)c1ccc(N2CCNCC2)c([N-]S(=O)(=O)c2ccc(C)c(C)c2)c1 ZINC000033034210 556716366 /nfs/dbraw/zinc/71/63/66/556716366.db2.gz FOYKCMCEQBCAKL-UHFFFAOYSA-N -1 3 430.574 2.654 50 0 IFAAHM CCCNC(=O)c1ccc(N2CCNCC2)c([N-]S(=O)(=O)c2cc(C)ccc2C)c1 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COc1ccc(C2=NOC3=C([O-])N(c4cccc(Br)c4)C(=O)[C@H]23)c(OC)c1 ZINC000101358982 557275600 /nfs/dbraw/zinc/27/56/00/557275600.db2.gz YGSIKGVIXXFPIC-NVXWUHKLSA-N -1 3 431.242 2.759 50 0 IFAAHM O=c1c(CN2CCSCC2)coc([O-])c1CN1CCN(C/C=C/c2ccccc2)CC1 ZINC000101374695 557281224 /nfs/dbraw/zinc/28/12/24/557281224.db2.gz KWDWQOAZKXDZBK-QPJJXVBHSA-N -1 3 441.597 2.725 50 0 IFAAHM O=c1occ(CN2CCSCC2)c([O-])c1CN1CCN(C/C=C/c2ccccc2)CC1 ZINC000101374695 557281227 /nfs/dbraw/zinc/28/12/27/557281227.db2.gz KWDWQOAZKXDZBK-QPJJXVBHSA-N -1 3 441.597 2.725 50 0 IFAAHM CC[C@@H]1CCCCN1C(=O)[C@H](C)OC(=O)c1ccccc1SC[C@@]1(C)NC(=O)[N-]C1=O ZINC000033047523 557322858 /nfs/dbraw/zinc/32/28/58/557322858.db2.gz JRRREXFUOOYERK-SMASLZHESA-N -1 3 447.557 2.713 50 0 IFAAHM C[C@@H]1CN(CCCNC(=O)[C@H]2CCCN2C(=O)c2ccc3ccccc3c2[O-])C[C@@H](C)O1 ZINC000228539586 557830634 /nfs/dbraw/zinc/83/06/34/557830634.db2.gz XIPZRANJHIAQPA-JBYIUTFZSA-N -1 3 439.556 2.766 50 0 IFAAHM O=C(Cn1[n-]c(=O)c2ccccc2c1=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1 ZINC000003404739 562935277 /nfs/dbraw/zinc/93/52/77/562935277.db2.gz XKUPUMZOZVHMSL-UHFFFAOYSA-N -1 3 430.468 2.726 50 0 IFAAHM COc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)O[C@@H]2CCCN(C)C2)cc1OC ZINC000004001754 562940565 /nfs/dbraw/zinc/94/05/65/562940565.db2.gz KCYGLJHIQOKFQT-OAHLLOKOSA-N -1 3 434.514 2.756 50 0 IFAAHM CCOc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)NCc3ccncc3)cc2)cc1 ZINC000006023525 562945914 /nfs/dbraw/zinc/94/59/14/562945914.db2.gz FHPOFRBFZXIJIL-UHFFFAOYSA-N -1 3 441.509 2.976 50 0 IFAAHM COc1ccc(F)cc1S(=O)(=O)[N-]C[C@@H](c1ccco1)S(=O)(=O)c1cccs1 ZINC000008601911 562955718 /nfs/dbraw/zinc/95/57/18/562955718.db2.gz WCTQNYBCSWKUST-INIZCTEOSA-N -1 3 445.515 2.982 50 0 IFAAHM C[C@@H]1CCCN(S(=O)(=O)c2ccc(C(=O)[N-]c3nnc(-c4ccccn4)o3)cc2)C1 ZINC000009428042 562970459 /nfs/dbraw/zinc/97/04/59/562970459.db2.gz IAUJOTIAZTYUJO-CQSZACIVSA-N -1 3 427.486 2.805 50 0 IFAAHM Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)Nc3ncccc3[O-])cc2)cc1 ZINC000006023400 568740246 /nfs/dbraw/zinc/74/02/46/568740246.db2.gz IXZRDQANDJMFMY-UHFFFAOYSA-N -1 3 427.482 2.938 50 0 IFAAHM COc1ccccc1N1CCN([C@@H]2CCN(Cc3cccnc3)C[C@@H]2CCC(=O)[O-])CC1 ZINC000299772643 568756773 /nfs/dbraw/zinc/75/67/73/568756773.db2.gz ASYCUXQGWVNKLU-FCHUYYIVSA-N -1 3 438.572 2.968 50 0 IFAAHM O=S(=O)(c1ccc(F)cc1)N1CCN(Cn2nc(-c3ccccc3)[n-]c2=S)CC1 ZINC000013073601 568916103 /nfs/dbraw/zinc/91/61/03/568916103.db2.gz BETWWNREBFPOKZ-UHFFFAOYSA-N -1 3 433.534 2.711 50 0 IFAAHM CCc1nc(CN2C(=O)COc3ccc(S(=O)(=O)[N-]c4ccc(C)cc4)cc32)no1 ZINC000064450703 568928848 /nfs/dbraw/zinc/92/88/48/568928848.db2.gz SJFFTGOBNHCCAS-UHFFFAOYSA-N -1 3 428.470 2.667 50 0 IFAAHM CN(C)CCNC(=O)[C@H]1CCCN(c2nc(=O)c3scc(-c4ccccc4)c3[n-]2)C1 ZINC000064611667 568941447 /nfs/dbraw/zinc/94/14/47/568941447.db2.gz OXDVCDMQIFOEOH-INIZCTEOSA-N -1 3 425.558 2.546 50 0 IFAAHM CCOC(=O)c1sc2[n-]c(CN(CC(C)C)C[C@H](O)COC)nc(=O)c2c1C(C)C ZINC000036207284 568973052 /nfs/dbraw/zinc/97/30/52/568973052.db2.gz XCBDXDOZPQFNMJ-AWEZNQCLSA-N -1 3 439.578 2.750 50 0 IFAAHM CCCN(Cc1nc(=O)c2c(-c3ccc(OC)c(OC)c3)csc2[n-]1)C[C@@H](O)COC ZINC000036207734 568973229 /nfs/dbraw/zinc/97/32/29/568973229.db2.gz SREQZECNNYMAOL-OAHLLOKOSA-N -1 3 447.557 2.888 50 0 IFAAHM COc1ccc(S(=O)(=O)NCc2nnc(C(=O)[N-]c3ccc(F)cc3F)s2)cc1 ZINC000064991802 569084322 /nfs/dbraw/zinc/08/43/22/569084322.db2.gz UVLOSHNLSJUEIK-UHFFFAOYSA-N -1 3 440.453 2.556 50 0 IFAAHM Cc1ccc(C[N-]S(=O)(=O)c2cc(-c3nnc(C(=O)N4CCCC4)o3)sc2C)o1 ZINC000065116619 569107435 /nfs/dbraw/zinc/10/74/35/569107435.db2.gz RIXXYPIVNCHMEJ-UHFFFAOYSA-N -1 3 436.515 2.722 50 0 IFAAHM COc1cccc(NC(=O)C[C@@H](CN2CCN(c3cccc(OC)c3)CC2)C(=O)[O-])c1 ZINC000071283367 569150672 /nfs/dbraw/zinc/15/06/72/569150672.db2.gz ZWKKQWQLIUUOHS-KRWDZBQOSA-N -1 3 427.501 2.555 50 0 IFAAHM Cc1cc(C)c(S(=O)(=O)[N-]c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)c(C)c1 ZINC000014246903 569158327 /nfs/dbraw/zinc/15/83/27/569158327.db2.gz FVNCNYRKGOYSJX-UHFFFAOYSA-N -1 3 442.534 2.573 50 0 IFAAHM COc1ccc(-n2c(Cc3cc(=O)[n-]c(=O)[nH]3)nnc2SCc2cccc(F)c2)cc1 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COc1ccc(-c2nc3c(c(=O)[n-]2)CCN(C(=O)COc2ccc(F)c(F)c2)C3)cc1 ZINC000065260314 569124094 /nfs/dbraw/zinc/12/40/94/569124094.db2.gz PRKILOXGKBWAFQ-UHFFFAOYSA-N -1 3 427.407 2.687 50 0 IFAAHM COc1cc2c(cc1OC)[C@H](NC(=O)Cn1ccc3c1cccc3[N-]S(C)(=O)=O)CC2 ZINC000524732421 569126798 /nfs/dbraw/zinc/12/67/98/569126798.db2.gz BJCAJOFFEYYRAR-QGZVFWFLSA-N -1 3 443.525 2.834 50 0 IFAAHM CCn1c(=O)[n-]c(=O)c2cc(C(=O)Nc3ccc(N4CCCCC4)c4ccncc34)cnc21 ZINC000036718633 569136922 /nfs/dbraw/zinc/13/69/22/569136922.db2.gz RDZCWQAEBIVRJS-UHFFFAOYSA-N -1 3 444.495 2.896 50 0 IFAAHM COc1ccc(Cl)cc1S(=O)(=O)[N-]C1CCN(c2ncnc3c2CCCC3)CC1 ZINC000238909857 569137915 /nfs/dbraw/zinc/13/79/15/569137915.db2.gz SCWHNHMIDJXOIR-UHFFFAOYSA-N -1 3 436.965 2.965 50 0 IFAAHM COc1cccc(NC(=O)C[C@H](CN2CCN(c3cccc(OC)c3)CC2)C(=O)[O-])c1 ZINC000071283368 569150668 /nfs/dbraw/zinc/15/06/68/569150668.db2.gz ZWKKQWQLIUUOHS-QGZVFWFLSA-N -1 3 427.501 2.555 50 0 IFAAHM Cc1nc(CNC(=O)[C@H](C)[N-]S(=O)(=O)c2ccccc2C(F)(F)F)c2n1CCCC2 ZINC000089708958 569161945 /nfs/dbraw/zinc/16/19/45/569161945.db2.gz WTYSEEBRDDFOIM-LBPRGKRZSA-N -1 3 444.479 2.530 50 0 IFAAHM CC(=O)c1ccc2c(c1)CCN(C(=O)[C@@H]([N-]S(=O)(=O)c1ccccc1F)C(C)C)CC2 ZINC000089891066 569166687 /nfs/dbraw/zinc/16/66/87/569166687.db2.gz KUGBFFQAWGCLSG-QFIPXVFZSA-N -1 3 446.544 2.959 50 0 IFAAHM C[C@@H](O)[C@@H]([N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)OCCOc1ccccc1 ZINC000037503516 569197838 /nfs/dbraw/zinc/19/78/38/569197838.db2.gz WEFOLVTZWYTPIB-SJKOYZFVSA-N -1 3 448.324 2.643 50 0 IFAAHM C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)[N-]c3nnc(-c4cccs4)o3)cc2)C[C@@H](C)O1 ZINC000002456915 569314133 /nfs/dbraw/zinc/31/41/33/569314133.db2.gz QFALVAPNWLUXLE-CHWSQXEVSA-N -1 3 448.526 2.848 50 0 IFAAHM O=C(NCCOc1cncc(Cl)c1)c1cc(S(=O)(=O)[N-]c2ccccc2F)c[nH]1 ZINC000328591481 569316928 /nfs/dbraw/zinc/31/69/28/569316928.db2.gz INHIPOCWXRGDND-UHFFFAOYSA-N -1 3 438.868 2.812 50 0 IFAAHM C[N-]S(=O)(=O)c1cc(C(=O)N(CCOC)Cc2ccc(F)cc2Cl)ccc1F ZINC000079053548 569323579 /nfs/dbraw/zinc/32/35/79/569323579.db2.gz YOIPKAMNLABPAY-UHFFFAOYSA-N -1 3 432.876 2.815 50 0 IFAAHM CC(C)[C@H]([N-]S(=O)(=O)c1cccc2nsnc21)C(=O)NCCCc1ccccc1 ZINC000020280911 569358758 /nfs/dbraw/zinc/35/87/58/569358758.db2.gz OGZKGCLFIOKPFO-SFHVURJKSA-N -1 3 432.571 2.743 50 0 IFAAHM CCO[C@@H]1C[C@@H]([N-]S(=O)(=O)c2cc(Cl)cc(Br)c2OC)[C@@H]1OC ZINC000095941977 569375583 /nfs/dbraw/zinc/37/55/83/569375583.db2.gz ZNELTWSJFPPVIB-GYSYKLTISA-N -1 3 428.732 2.582 50 0 IFAAHM C[C@@H]1CCc2c(sc3[n-]c(COC(=O)c4nn(C)c(=O)c5ccccc54)nc(=O)c23)C1 ZINC000003290891 569444445 /nfs/dbraw/zinc/44/44/45/569444445.db2.gz FOKDMFWDQVWWAS-LLVKDONJSA-N -1 3 436.493 2.713 50 0 IFAAHM O=C(Nc1ccc2oc(C(F)(F)F)nc2c1)c1cnc2c(c1)c(=O)[n-]c(=O)n2C1CC1 ZINC000058008843 569444750 /nfs/dbraw/zinc/44/47/50/569444750.db2.gz JLZGSXIQXSGTDS-UHFFFAOYSA-N -1 3 431.330 2.832 50 0 IFAAHM CCn1c(=O)[n-]c(=O)c2c(C(=O)N3CCc4[nH]c5ccccc5c4C3)cc(C3CC3)nc21 ZINC000032460226 569461795 /nfs/dbraw/zinc/46/17/95/569461795.db2.gz TXIWOXRXKZQZEN-UHFFFAOYSA-N -1 3 429.480 2.662 50 0 IFAAHM Cc1noc(C)c1S(=O)(=O)[N-]C[C@H](c1cccs1)S(=O)(=O)c1ccc(F)cc1 ZINC000038565402 569464074 /nfs/dbraw/zinc/46/40/74/569464074.db2.gz SKVBSOAZLNQDKE-MRXNPFEDSA-N -1 3 444.531 2.986 50 0 IFAAHM COC(=O)c1csc(N2N=C(c3ccc(OC)cc3OC)C[C@]2([O-])C(F)(F)F)n1 ZINC000008753843 569473764 /nfs/dbraw/zinc/47/37/64/569473764.db2.gz WIYJQIUGIDCJDS-INIZCTEOSA-N -1 3 431.392 2.812 50 0 IFAAHM C[C@@]1(CSc2ccccc2C(=O)Nc2ccc3c(c2)OCCCO3)NC(=O)[N-]C1=O ZINC000008778398 569475443 /nfs/dbraw/zinc/47/54/43/569475443.db2.gz VEAOUOMSCGHJAS-NRFANRHFSA-N -1 3 427.482 2.790 50 0 IFAAHM COc1ccc(CN2c3ccc(C)cc3[C@@]3(SC([N-]C(C)=O)=NN3C(C)=O)C2=O)cc1 ZINC000008843699 569478457 /nfs/dbraw/zinc/47/84/57/569478457.db2.gz UZVVHZJQBVHWMY-JOCHJYFZSA-N -1 3 438.509 2.706 50 0 IFAAHM CCS(=O)(=O)c1ncc(Cl)c(C(=O)[N-]c2sc3c(c2C(=O)OC)CCC3)n1 ZINC000008868086 569480346 /nfs/dbraw/zinc/48/03/46/569480346.db2.gz RRWDZHOFGQBRLB-UHFFFAOYSA-N -1 3 429.907 2.513 50 0 IFAAHM CCC(C)(C)C1CCC2(CC1)NC(=O)N(CC(=O)Nc1nnc(C(F)(F)F)[n-]1)C2=O ZINC000040071139 569485673 /nfs/dbraw/zinc/48/56/73/569485673.db2.gz KZZBBMNJWNBVTB-UHFFFAOYSA-N -1 3 430.431 2.679 50 0 IFAAHM CCC(C)(C)C1CCC2(CC1)NC(=O)N(CC(=O)Nc1nc(C(F)(F)F)n[n-]1)C2=O ZINC000040071139 569485674 /nfs/dbraw/zinc/48/56/74/569485674.db2.gz KZZBBMNJWNBVTB-UHFFFAOYSA-N -1 3 430.431 2.679 50 0 IFAAHM C[C@H](C(=O)Nc1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1)n1ccnc1 ZINC000040145087 569492121 /nfs/dbraw/zinc/49/21/21/569492121.db2.gz HIPLQJCWNPIKSR-CQSZACIVSA-N -1 3 428.470 2.655 50 0 IFAAHM CCOc1ccc(C(=O)CCC(=O)Nc2cc(N3CCCS3(=O)=O)ccc2[O-])cc1 ZINC000040150133 569493119 /nfs/dbraw/zinc/49/31/19/569493119.db2.gz YMNHCJXNPMNYPB-UHFFFAOYSA-N -1 3 432.498 2.932 50 0 IFAAHM Cc1ccn2cc(CNC(=O)c3cc(C4CC4)nc4c3c(=O)[n-]c(=O)n4CC(C)C)nc2c1 ZINC000040158085 569494412 /nfs/dbraw/zinc/49/44/12/569494412.db2.gz WAIMUWXSXFREHG-UHFFFAOYSA-N -1 3 446.511 2.504 50 0 IFAAHM CCn1c(SCC(=O)NC[C@@H]2CCCO2)nnc1-c1cc(Br)ccc1[O-] ZINC000009189641 569510460 /nfs/dbraw/zinc/51/04/60/569510460.db2.gz QANKUGBJQUJPGD-LBPRGKRZSA-N -1 3 441.351 2.820 50 0 IFAAHM O=c1[nH]c(=O)n(-c2cccc(C(F)(F)F)c2)c([O-])c1[C@@H]1NCCc2c3ccccc3[nH]c21 ZINC000009319026 569522496 /nfs/dbraw/zinc/52/24/96/569522496.db2.gz IOMGYLGNCSOTCA-SFHVURJKSA-N -1 3 442.397 2.967 50 0 IFAAHM Cc1c(NC(=O)[C@@H](C)Sc2nc3ccccc3c(=O)[n-]2)c(=O)n(-c2ccccc2)n1C ZINC000009498878 569541434 /nfs/dbraw/zinc/54/14/34/569541434.db2.gz HEHRCGCBLXTBHE-CQSZACIVSA-N -1 3 435.509 2.840 50 0 IFAAHM CCOc1ccc(S(=O)(=O)[N-]c2cccc(-c3ccc(S(C)(=O)=O)nn3)c2)cc1 ZINC000009572664 569547835 /nfs/dbraw/zinc/54/78/35/569547835.db2.gz QTKLIKJYALXOKB-UHFFFAOYSA-N -1 3 433.511 2.747 50 0 IFAAHM O=C(CCn1[n-]c(=O)c2ccccc2c1=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1 ZINC000009712136 569562136 /nfs/dbraw/zinc/56/21/36/569562136.db2.gz JBAIIPUKWCVSCI-UHFFFAOYSA-N -1 3 444.495 2.704 50 0 IFAAHM O=C(Nc1cccc(C(=O)NC2CC2)c1)c1ccc(Cl)c(S(=O)(=O)[N-]C2CC2)c1 ZINC000009762596 569566515 /nfs/dbraw/zinc/56/65/15/569566515.db2.gz IMZBTUGEUBCCQU-UHFFFAOYSA-N -1 3 433.917 2.925 50 0 IFAAHM CC(C)[C@@H]([N-]S(=O)(=O)c1cccs1)C(=O)N1CCC(C(=O)Nc2ccccc2)CC1 ZINC000010444910 569582250 /nfs/dbraw/zinc/58/22/50/569582250.db2.gz BETCQEHUSUJJNL-LJQANCHMSA-N -1 3 449.598 2.928 50 0 IFAAHM COC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)[N-]c3ccc(Cl)cc3F)cc21 ZINC000009274126 132312219 /nfs/dbraw/zinc/31/22/19/132312219.db2.gz IHHUSDQZIPSWOS-UHFFFAOYSA-N -1 3 444.893 2.892 50 0 IFAAHM COc1ccc([N-]S(=O)(=O)c2ccc(N3CCCCC3)c(NS(C)(=O)=O)c2)cc1 ZINC000009514609 132320078 /nfs/dbraw/zinc/32/00/78/132320078.db2.gz YDCYUACMLTZPFE-UHFFFAOYSA-N -1 3 439.559 2.858 50 0 IFAAHM COc1ccc(S(=O)(=O)[N-]c2cccc(-c3ccc(N4CCOCC4)nn3)c2)cc1 ZINC000009529563 132320620 /nfs/dbraw/zinc/32/06/20/132320620.db2.gz QUBFAOJXFZHISA-UHFFFAOYSA-N -1 3 426.498 2.790 50 0 IFAAHM CC(C)(C)N1C(=O)[N-]C(=O)[C@@]2(Cc3ccccc3N3CCN(Cc4ccccc4)C[C@@H]32)C1=O ZINC000020566589 518704696 /nfs/dbraw/zinc/70/46/96/518704696.db2.gz ZTJBMVGUEXXISD-RLWLMLJZSA-N -1 3 446.551 2.797 50 0 IFAAHM CC1(C)CC(=O)c2c([O-])cc(OCC(=O)Nc3ccc(CN4CCOCC4)cc3)cc2O1 ZINC000020622760 520274483 /nfs/dbraw/zinc/27/44/83/520274483.db2.gz BCABVRCAODTOFP-UHFFFAOYSA-N -1 3 440.496 2.986 50 0 IFAAHM CCOC(=O)N1CCC(NC(=O)c2ccc(S(=O)(=O)[N-]c3ccccc3F)cc2)CC1 ZINC000012784786 520928495 /nfs/dbraw/zinc/92/84/95/520928495.db2.gz XURQMHMRJWVBJL-UHFFFAOYSA-N -1 3 449.504 2.977 50 0 IFAAHM CCSc1nnc([N-]C(=O)c2cnn(-c3ccc(OC)nn3)c2C(F)(F)F)s1 ZINC000029831041 521796566 /nfs/dbraw/zinc/79/65/66/521796566.db2.gz SQBRSUNQUBYWBX-UHFFFAOYSA-N -1 3 431.425 2.906 50 0 IFAAHM CC[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2cccc3c2C(=O)[N-]C3=O)cc1 ZINC000012378218 523178223 /nfs/dbraw/zinc/17/82/23/523178223.db2.gz HCFCAOHUYQIYTQ-OAHLLOKOSA-N -1 3 441.509 2.776 50 0 IFAAHM COc1ccc(-c2nc3cc(=O)[n-]n3c(SCC(=O)N(C)C3CCCCC3)n2)cc1 ZINC000021537294 523227070 /nfs/dbraw/zinc/22/70/70/523227070.db2.gz ZIEKUFSHUQFMEX-UHFFFAOYSA-N -1 3 427.530 2.976 50 0 IFAAHM COc1ccc(Cl)cc1NC(=O)CSc1nc2c(nc[n-]c2=O)n1C[C@H]1CCCO1 ZINC000012371146 524227404 /nfs/dbraw/zinc/22/74/04/524227404.db2.gz RULHWPATNPAGHT-GFCCVEGCSA-N -1 3 449.920 2.691 50 0 biogenic,in-vitro IFAAHM Cc1ccc(Cc2nc3c(nnn3Cn3nnc(-c4ccc(Cl)cc4)n3)c(=O)[n-]2)cc1 ZINC000020443895 524694361 /nfs/dbraw/zinc/69/43/61/524694361.db2.gz CPTGOBPWDYMZHI-UHFFFAOYSA-N -1 3 433.863 2.639 50 0 IFAAHM C[C@@H](NC(=O)CSc1nc(-c2ccccc2)nc2cc(=O)[n-]n21)c1nc2ccccc2[nH]1 ZINC000020987079 525124762 /nfs/dbraw/zinc/12/47/62/525124762.db2.gz RVIIRWKXHHCRQV-CYBMUJFWSA-N -1 3 445.508 2.930 50 0 IFAAHM C[C@@H](NC(=O)c1ccco1)C(=O)Nc1ccc([N-]S(=O)(=O)c2ccc(F)cc2)cc1 ZINC000012548409 525358061 /nfs/dbraw/zinc/35/80/61/525358061.db2.gz FBBPETIDHUSDPS-CYBMUJFWSA-N -1 3 431.445 2.977 50 0 IFAAHM COc1ccc2[nH]c3c(c2c1)CCN[C@@H]3c1c([O-])[nH]c(=O)n(-c2cc(C)ccc2C)c1=O ZINC000020611475 525483158 /nfs/dbraw/zinc/48/31/58/525483158.db2.gz DYJMVMDMLFIWED-OAQYLSRUSA-N -1 3 432.480 2.573 50 0 IFAAHM COc1ccc2[nH]c3c(c2c1)CCN[C@@H]3c1c(=O)[nH]c(=O)n(-c2cc(C)ccc2C)c1[O-] ZINC000020611475 525483165 /nfs/dbraw/zinc/48/31/65/525483165.db2.gz DYJMVMDMLFIWED-OAQYLSRUSA-N -1 3 432.480 2.573 50 0 IFAAHM COc1ccc2[nH]c3c(c2c1)CCN[C@H]3c1c([O-])[nH]c(=O)n(-c2ccc(C)cc2C)c1=O ZINC000020610887 525485437 /nfs/dbraw/zinc/48/54/37/525485437.db2.gz OVAWTBPTWMJYQS-NRFANRHFSA-N -1 3 432.480 2.573 50 0 IFAAHM COc1ccc2[nH]c3c(c2c1)CCN[C@H]3c1c(=O)[nH]c(=O)n(-c2ccc(C)cc2C)c1[O-] ZINC000020610887 525485442 /nfs/dbraw/zinc/48/54/42/525485442.db2.gz OVAWTBPTWMJYQS-NRFANRHFSA-N -1 3 432.480 2.573 50 0 IFAAHM Cc1c([O-])ccc2c(C)c(CCC(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)c(=O)oc12 ZINC000012890813 525878508 /nfs/dbraw/zinc/87/85/08/525878508.db2.gz CXOCPHOCIPYECK-SJORKVTESA-N -1 3 434.492 2.856 50 0 IFAAHM C[C@H](Sc1nc(C2CC2)nc2c1c(=O)[n-]c(=O)n2C1CC1)C(=O)NCc1cccs1 ZINC000012809756 526001255 /nfs/dbraw/zinc/00/12/55/526001255.db2.gz FRHIBCRKAGGDGK-JTQLQIEISA-N -1 3 443.554 2.551 50 0 IFAAHM O=C(CCSc1nc(C2CC2)nc2c1c(=O)[n-]c(=O)n2C1CC1)NC1CCCCC1 ZINC000012813027 526545263 /nfs/dbraw/zinc/54/52/63/526545263.db2.gz LIFRJXYOWBIKEY-UHFFFAOYSA-N -1 3 429.546 2.623 50 0 IFAAHM Cc1nc(-c2ccc(CCNC(=O)Cn3[n-]c(=O)c4ccccc4c3=O)s2)cs1 ZINC000012396374 526569963 /nfs/dbraw/zinc/56/99/63/526569963.db2.gz QTPRPNCYRIYIQK-UHFFFAOYSA-N -1 3 426.523 2.542 50 0 IFAAHM O=C(NCCCN1CCCC1=O)c1cccc(S(=O)(=O)[N-]c2ccccc2Cl)c1 ZINC000021871129 527663702 /nfs/dbraw/zinc/66/37/02/527663702.db2.gz IGOBTTPJTCLIIV-UHFFFAOYSA-N -1 3 435.933 2.883 50 0 IFAAHM COC(=O)c1cc([N-]S(=O)(=O)c2ccc(N3CCCCC3)c(N)c2)cc(C(=O)OC)c1 ZINC000008659803 536569587 /nfs/dbraw/zinc/56/95/87/536569587.db2.gz WSFHDSNUVGSWKD-UHFFFAOYSA-N -1 3 447.513 2.633 50 0 IFAAHM O=C1N[C@@]([N-]S(=O)(=O)c2ccccc2)(C(F)(F)F)C(=O)N1c1ccc(Cl)cc1 ZINC000002863463 555846008 /nfs/dbraw/zinc/84/60/08/555846008.db2.gz SBQHAESPWJYUFS-HNNXBMFYSA-N -1 3 433.795 2.633 50 0 IFAAHM CC(=O)[N-]C1=NN(C(C)=O)[C@@]2(S1)c1ccccc1N(CCCOc1ccccc1)C2=O 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2.893 50 0 IFAAHM CN(Cc1nc2ccsc2c(=O)[n-]1)C(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1 ZINC000014371164 569158779 /nfs/dbraw/zinc/15/87/79/569158779.db2.gz GLUMQLMBNRHPEJ-UHFFFAOYSA-N -1 3 428.489 2.635 50 0 IFAAHM COc1ccc2[nH]c3c(c2c1)CCN[C@@H]3c1c(=O)[nH]c(=O)n(-c2ccc(Cl)cc2)c1[O-] ZINC000002161273 569188938 /nfs/dbraw/zinc/18/89/38/569188938.db2.gz ZAPZGWLDIUSHIH-LJQANCHMSA-N -1 3 438.871 2.610 50 0 IFAAHM CCc1cc2c(CN3CCN(S(=O)(=O)c4ccccc4)CC3)cc(=O)oc2cc1[O-] ZINC000013038565 569307807 /nfs/dbraw/zinc/30/78/07/569307807.db2.gz UBDDTXYADCRTEX-UHFFFAOYSA-N -1 3 428.510 2.568 50 0 IFAAHM COc1ccc(OCCS(=O)(=O)[N-]c2cccc(NC(=O)CCn3ccnc3)c2)cc1 ZINC000079001514 569321880 /nfs/dbraw/zinc/32/18/80/569321880.db2.gz IOHFOFOAEHWHTM-UHFFFAOYSA-N -1 3 444.513 2.741 50 0 IFAAHM C[C@H](c1ccccc1)N1C(=O)N[C@]([N-]S(=O)(=O)c2ccccc2)(C(F)(F)F)C1=O ZINC000020069863 569333295 /nfs/dbraw/zinc/33/32/95/569333295.db2.gz NEXVXENKHKWIIE-SJKOYZFVSA-N -1 3 427.404 2.537 50 0 IFAAHM O=C1N[C@]([N-]S(=O)(=O)c2ccc(Cl)cc2)(C(F)(F)F)C(=O)N1Cc1ccccc1 ZINC000002492463 569405497 /nfs/dbraw/zinc/40/54/97/569405497.db2.gz LLOBSIAHOOBTDM-MRXNPFEDSA-N -1 3 447.822 2.629 50 0 IFAAHM O=C(COC(=O)Cn1[n-]c(=O)c2ccccc2c1=O)Nc1ccc(Oc2ccccc2)cc1 ZINC000002626052 569411721 /nfs/dbraw/zinc/41/17/21/569411721.db2.gz SXGKXRONVQMSHA-UHFFFAOYSA-N -1 3 445.431 2.664 50 0 IFAAHM CCOC(=O)c1sc2[n-]c(CSc3nnnn3-c3ccccc3)nc(=O)c2c1C ZINC000002652605 569415058 /nfs/dbraw/zinc/41/50/58/569415058.db2.gz HKIYPYVLFAWYCB-UHFFFAOYSA-N -1 3 428.499 2.738 50 0 IFAAHM Cn1cnnc1-c1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]C3CC3)c2)c1 ZINC000031808177 569457603 /nfs/dbraw/zinc/45/76/03/569457603.db2.gz OBFRHGJTNBPTIQ-UHFFFAOYSA-N -1 3 431.905 2.829 50 0 IFAAHM O=C(CSc1n[n-]c(-c2cccs2)n1)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1 ZINC000008704042 569470292 /nfs/dbraw/zinc/47/02/92/569470292.db2.gz NXZHYNQCSNSFKP-OAHLLOKOSA-N -1 3 448.595 2.841 50 0 IFAAHM CC[C@@H]1Cc2c3ccccc3[nH]c2[C@@H](c2c([O-])[nH]c(=O)n(Cc3ccc(OC)cc3)c2=O)N1 ZINC000008764234 569474556 /nfs/dbraw/zinc/47/45/56/569474556.db2.gz MUKRCJBRCWHPMC-IVZQSRNASA-N -1 3 446.507 2.794 50 0 IFAAHM CC[C@@H]1Cc2c3ccccc3[nH]c2[C@@H](c2c(=O)[nH]c(=O)n(Cc3ccc(OC)cc3)c2[O-])N1 ZINC000008764234 569474557 /nfs/dbraw/zinc/47/45/57/569474557.db2.gz MUKRCJBRCWHPMC-IVZQSRNASA-N -1 3 446.507 2.794 50 0 IFAAHM CC(=O)[N-]C1=NN(C(C)=O)[C@@]2(S1)c1cc(Br)ccc1N(CC(C)C)C2=O ZINC000008843715 569478491 /nfs/dbraw/zinc/47/84/91/569478491.db2.gz YHEJRLRWACPDST-QGZVFWFLSA-N -1 3 439.335 2.607 50 0 IFAAHM COc1cc([C@H]2c3c(-c4cc(Cl)c(C)cc4[O-])n[nH]c3C(=O)N2CCO)ccc1O ZINC000008845283 569478717 /nfs/dbraw/zinc/47/87/17/569478717.db2.gz KVLKBRORJHJJEL-FQEVSTJZSA-N -1 3 429.860 2.996 50 0 IFAAHM C[C@@H]([N-]S(=O)(=O)c1ccccc1F)C(=O)Nc1nc(CN2CCCCC2)cs1 ZINC000040037697 569483293 /nfs/dbraw/zinc/48/32/93/569483293.db2.gz YDQNAIDKMNANIK-CYBMUJFWSA-N -1 3 426.539 2.574 50 0 IFAAHM CC(C)(C)OC(=O)N1CCC(C(=O)Nc2cc(N3CCCS3(=O)=O)ccc2[O-])CC1 ZINC000040150135 569493103 /nfs/dbraw/zinc/49/31/03/569493103.db2.gz XHSCUBWKHYITPA-UHFFFAOYSA-N -1 3 439.534 2.518 50 0 IFAAHM O=c1[n-]nc(SCc2nnc(-c3ccc(Br)s3)o2)n1C[C@@H]1CCCO1 ZINC000009050011 569498632 /nfs/dbraw/zinc/49/86/32/569498632.db2.gz SQPXIDMODOPBNI-QMMMGPOBSA-N -1 3 444.336 2.917 50 0 IFAAHM O=C(Cc1ccccc1)N1CCC(c2nc3c(nnn3Cc3ccsc3)c(=O)[n-]2)CC1 ZINC000009195478 569511015 /nfs/dbraw/zinc/51/10/15/569511015.db2.gz MLTDQJWQYZVHJA-UHFFFAOYSA-N -1 3 434.525 2.985 50 0 IFAAHM O=C1c2cccnc2C(=O)N1CCc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2F)cc1 ZINC000009211482 569511764 /nfs/dbraw/zinc/51/17/64/569511764.db2.gz YRCJAWCNLSSODD-UHFFFAOYSA-N -1 3 443.431 2.999 50 0 IFAAHM CCOC(=O)c1[n-]n(-c2ccc(OC)cc2)c2c(O)n(-c3cccc(Cl)c3C)c(=O)c1-2 ZINC000009304095 569521131 /nfs/dbraw/zinc/52/11/31/569521131.db2.gz IBNDXLOODJGBRG-MJGOQNOKSA-N -1 3 441.871 2.954 50 0 IFAAHM O=c1cc(Cc2nnc(SCc3ccccc3F)n2-c2ccc(F)cc2)[nH]c(=O)[n-]1 ZINC000009382062 569528200 /nfs/dbraw/zinc/52/82/00/569528200.db2.gz AQURCGBDHZCPCH-UHFFFAOYSA-N -1 3 427.436 2.805 50 0 IFAAHM CN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)[N-]c2nnc(C3=COCCO3)o2)cc1 ZINC000009427817 569533431 /nfs/dbraw/zinc/53/34/31/569533431.db2.gz GORGYMRBLRTABL-UHFFFAOYSA-N -1 3 448.501 2.620 50 0 IFAAHM CCOC(=O)c1c(C)oc([N-]C(=O)COC(=O)c2cccc(C)c2O)c1C(=O)OCC ZINC000009442798 569535639 /nfs/dbraw/zinc/53/56/39/569535639.db2.gz WLUIMNLLHHLGSI-UHFFFAOYSA-N -1 3 433.413 2.751 50 0 IFAAHM CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(Cl)cc2[O-])cc1 ZINC000009464299 569537673 /nfs/dbraw/zinc/53/76/73/569537673.db2.gz RKTSFXINAIOZGI-LBPRGKRZSA-N -1 3 440.905 2.916 50 0 IFAAHM O=C(NC[C@H](c1ccco1)N1CCCC1)c1ccc(Cl)c(S(=O)(=O)[N-]C2CC2)c1 ZINC000009465562 569537956 /nfs/dbraw/zinc/53/79/56/569537956.db2.gz GODYOHPDIDVMCH-QGZVFWFLSA-N -1 3 437.949 2.941 50 0 IFAAHM COc1ccc(-n2c(=O)c3cn[n-]c3nc2SCc2cc(=O)n3c(C)cccc3n2)cc1 ZINC000009490233 569540087 /nfs/dbraw/zinc/54/00/87/569540087.db2.gz KLBKWEPNKILXFE-UHFFFAOYSA-N -1 3 446.492 2.726 50 0 IFAAHM COc1ccc(-n2c(=O)c3c[n-]nc3nc2SCc2cc(=O)n3c(C)cccc3n2)cc1 ZINC000009490233 569540088 /nfs/dbraw/zinc/54/00/88/569540088.db2.gz KLBKWEPNKILXFE-UHFFFAOYSA-N -1 3 446.492 2.726 50 0 IFAAHM C[C@H](OC(=O)c1cccc(S(=O)(=O)[N-]CC(F)(F)F)c1)C(=O)Nc1ccccc1F ZINC000009507240 569541941 /nfs/dbraw/zinc/54/19/41/569541941.db2.gz DZMJDYIGILIFQF-NSHDSACASA-N -1 3 448.394 2.850 50 0 IFAAHM COc1ccc([N-]S(=O)(=O)c2ccc(C)c(C(=O)NCCC(=O)N3CCCC3)c2)cc1 ZINC000009516978 569543547 /nfs/dbraw/zinc/54/35/47/569543547.db2.gz XNYWVKPNXLXTIW-UHFFFAOYSA-N -1 3 445.541 2.547 50 0 IFAAHM CCOc1ccc([C@H]2CC(c3ccccc3[N-]S(C)(=O)=O)=NN2S(C)(=O)=O)cc1 ZINC000009517136 569543549 /nfs/dbraw/zinc/54/35/49/569543549.db2.gz GHUBQWAQQQWCAI-LJQANCHMSA-N -1 3 437.543 2.568 50 0 IFAAHM CCOc1ccc(-n2nnnc2C[N-]S(=O)(=O)c2ccccc2C(F)(F)F)cc1 ZINC000009571145 569547646 /nfs/dbraw/zinc/54/76/46/569547646.db2.gz HSGUEFVKCTWJLO-UHFFFAOYSA-N -1 3 427.408 2.558 50 0 IFAAHM O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1cccc(-c2nnn[n-]2)c1 ZINC000009592707 569550334 /nfs/dbraw/zinc/55/03/34/569550334.db2.gz KMJGCASMRSSBLC-UHFFFAOYSA-N -1 3 426.502 2.684 50 0 IFAAHM O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1cccc(-c2nn[n-]n2)c1 ZINC000009592707 569550335 /nfs/dbraw/zinc/55/03/35/569550335.db2.gz KMJGCASMRSSBLC-UHFFFAOYSA-N -1 3 426.502 2.684 50 0 IFAAHM COc1ccc(-c2nnsc2C(=O)[N-]c2nc3ccc(S(C)(=O)=O)cc3s2)cc1 ZINC000036357011 569584467 /nfs/dbraw/zinc/58/44/67/569584467.db2.gz KAUCDBGAVPPEMN-UHFFFAOYSA-N -1 3 446.535 3.479 50 0 IFAAHM CN1OC[C@H](S(=O)(=O)[N-]Cc2ccc3c(c2)OCO3)[C@@H]1c1ccc(C(F)(F)F)cc1 ZINC000105048937 569587027 /nfs/dbraw/zinc/58/70/27/569587027.db2.gz GUCXQRCXTYLZAZ-ROUUACIJSA-N -1 3 444.431 2.840 50 0 IFAAHM COCc1nnc([N-]C(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)o1 ZINC000009416798 132234334 /nfs/dbraw/zinc/23/43/34/132234334.db2.gz YPJWGZNPZJJKFS-UHFFFAOYSA-N -1 3 428.470 2.610 50 0 IFAAHM O=C(CCC[N-]S(=O)(=O)c1cccs1)N1CCN(c2cccc(Cl)c2)CC1 ZINC000004057389 132269107 /nfs/dbraw/zinc/26/91/07/132269107.db2.gz VWVDQXBBZPPIDR-UHFFFAOYSA-N -1 3 427.979 2.809 50 0 IFAAHM CCS(=O)(=O)N1CCCc2cc([N-]S(=O)(=O)c3ccc(OC)c(F)c3)ccc21 ZINC000012180490 521665014 /nfs/dbraw/zinc/66/50/14/521665014.db2.gz JMYPCESCRPRZDZ-UHFFFAOYSA-N -1 3 428.507 2.737 50 0 IFAAHM CCCN(Cc1nc2ccsc2c(=O)[n-]1)C(=O)CCNC(=O)c1ccc(F)cc1F ZINC000012740725 521693955 /nfs/dbraw/zinc/69/39/55/521693955.db2.gz RIJTYPADPSEIRP-UHFFFAOYSA-N -1 3 434.468 2.822 50 0 IFAAHM C[C@@H](C(=O)Nc1ccc2c(c1)OCCO2)N1CCC(C(=O)Nc2ccccc2[O-])CC1 ZINC000012795366 524263000 /nfs/dbraw/zinc/26/30/00/524263000.db2.gz ZMELIPNNXNVEGI-HNNXBMFYSA-N -1 3 425.485 2.841 50 0 IFAAHM COc1ccc(NC(=N)Nc2nc(CSc3nnc(C)s3)cc(=O)[n-]2)c(OC)c1 ZINC000020503053 524450907 /nfs/dbraw/zinc/45/09/07/524450907.db2.gz JGPGFOKSIBZZIO-UHFFFAOYSA-N -1 3 433.519 2.698 50 0 IFAAHM COc1ccc(NC(=O)CCNC(C)=O)cc1S(=O)(=O)[N-]c1ccccc1Cl ZINC000022617543 524480845 /nfs/dbraw/zinc/48/08/45/524480845.db2.gz KTTLHUKFXCBYQR-UHFFFAOYSA-N -1 3 425.894 2.614 50 0 IFAAHM COc1ccc2[nH]c3c(c2c1)CCN[C@H]3c1c([O-])[nH]c(=O)n(-c2cc(C)ccc2C)c1=O ZINC000020611477 525484988 /nfs/dbraw/zinc/48/49/88/525484988.db2.gz DYJMVMDMLFIWED-NRFANRHFSA-N -1 3 432.480 2.573 50 0 IFAAHM COc1ccc2[nH]c3c(c2c1)CCN[C@H]3c1c(=O)[nH]c(=O)n(-c2cc(C)ccc2C)c1[O-] ZINC000020611477 525484995 /nfs/dbraw/zinc/48/49/95/525484995.db2.gz DYJMVMDMLFIWED-NRFANRHFSA-N -1 3 432.480 2.573 50 0 IFAAHM C[C@@H](Sc1nc(C2CC2)nc2c1c(=O)[n-]c(=O)n2C1CC1)C(=O)NCc1cccs1 ZINC000012809751 526000109 /nfs/dbraw/zinc/00/01/09/526000109.db2.gz FRHIBCRKAGGDGK-SNVBAGLBSA-N -1 3 443.554 2.963 50 0 IFAAHM C[C@H](C(=O)Nc1ccc2c(c1)OCCO2)N1CCC(C(=O)Nc2ccccc2[O-])CC1 ZINC000012795363 526148712 /nfs/dbraw/zinc/14/87/12/526148712.db2.gz ZMELIPNNXNVEGI-OAHLLOKOSA-N -1 3 425.485 2.841 50 0 IFAAHM Cc1nc(-c2csc(S(=O)(=O)[N-]C[C@@H]3CCCO3)c2)sc1C(=O)N1CCCC1 ZINC000035527922 526624219 /nfs/dbraw/zinc/62/42/19/526624219.db2.gz QKSKORRHCBXNEG-AWEZNQCLSA-N -1 3 441.600 2.873 50 0 IFAAHM O=C(CSc1ccc(S(=O)(=O)N2CCCCCC2)cn1)[N-]C(=O)c1cccs1 ZINC000012554759 527037809 /nfs/dbraw/zinc/03/78/09/527037809.db2.gz FPNNEKCOANMCLY-UHFFFAOYSA-N -1 3 439.584 2.757 50 0 IFAAHM O=C(CSc1nc2c(nc[n-]c2=O)n1C[C@H]1CCCO1)Nc1ccc(F)c(Cl)c1 ZINC000012428536 527058397 /nfs/dbraw/zinc/05/83/97/527058397.db2.gz CYZUSOLNOSZMLD-LLVKDONJSA-N -1 3 437.884 2.822 50 0 biogenic,in-vitro IFAAHM O=C(Cn1ccnc1-c1ccccc1)N1CCC[C@@H](C[N-]S(=O)(=O)c2cccs2)C1 ZINC000012317462 527394312 /nfs/dbraw/zinc/39/43/12/527394312.db2.gz CBKBUVCOICZBPX-KRWDZBQOSA-N -1 3 444.582 2.829 50 0 IFAAHM COc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC[C@H]2CCCO2)cc(Br)c1[O-] ZINC000000706410 555545082 /nfs/dbraw/zinc/54/50/82/555545082.db2.gz KPZLXCIQQVWELB-IAQYHMDHSA-N -1 3 441.278 2.513 50 0 IFAAHM COc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OCC(F)(F)F)cc(Br)c1[O-] ZINC000000844382 555568721 /nfs/dbraw/zinc/56/87/21/555568721.db2.gz ISLOIQQJMXEKEC-LLVKDONJSA-N -1 3 439.184 2.897 50 0 IFAAHM COC(=O)C(Cc1nc2ccccc2[nH]c1=O)=C([O-])C(=O)Nc1cc(Cl)ccc1Cl ZINC000005399577 556050775 /nfs/dbraw/zinc/05/07/75/556050775.db2.gz CHIWWIOVGHUPFF-LLVKDONJSA-N -1 3 448.262 2.769 50 0 IFAAHM CC(=O)[N-]C1=NN(C(C)=O)[C@]2(S1)c1ccccc1N(CCOc1cccc(C)c1)C2=O ZINC000008843686 556226491 /nfs/dbraw/zinc/22/64/91/556226491.db2.gz HKPWLTTWWYTOIB-QFIPXVFZSA-N -1 3 438.509 2.576 50 0 IFAAHM CC(=O)[N-]C1=NN(C(C)=O)[C@]2(S1)c1cc(C)ccc1N(CCOc1ccccc1)C2=O ZINC000008843702 556226683 /nfs/dbraw/zinc/22/66/83/556226683.db2.gz VARTTYDZMCEQKN-QFIPXVFZSA-N -1 3 438.509 2.576 50 0 IFAAHM O=C(Nc1ccc2c(c1)OCO2)c1ccc(Cl)c(S(=O)(=O)[N-]C[C@H]2CCCO2)c1 ZINC000014076876 556362161 /nfs/dbraw/zinc/36/21/61/556362161.db2.gz ISGSYKYPVMTBFQ-CQSZACIVSA-N -1 3 438.889 2.778 50 0 IFAAHM Cc1ccc(NC(=O)[C@H](C)OC(=O)c2ccccc2SC[C@@]2(C)NC(=O)[N-]C2=O)cc1 ZINC000013068691 556452565 /nfs/dbraw/zinc/45/25/65/556452565.db2.gz DJXLZGCZQZYGHL-RCDICMHDSA-N -1 3 441.509 2.869 50 0 IFAAHM CCn1c(=O)[n-]c(=O)c2cc(C(=O)Oc3ccc(NC(=O)c4cccc(C)c4)cc3)cnc21 ZINC000030027914 556489475 /nfs/dbraw/zinc/48/94/75/556489475.db2.gz BLCAAUQRIAILCS-UHFFFAOYSA-N -1 3 444.447 2.885 50 0 IFAAHM COc1cccc(-n2ccnc2SCC(=O)N(C)Cc2nc3ccsc3c(=O)[n-]2)c1 ZINC000030031890 556489968 /nfs/dbraw/zinc/48/99/68/556489968.db2.gz OBELOEJJEZZDCK-UHFFFAOYSA-N -1 3 441.538 2.930 50 0 IFAAHM CC[C@@](C)(C(=O)NC1CCCCC1)N(C(=O)C[C@H]1NC(=O)[N-]C1=O)c1ccc(C)cc1 ZINC000004571495 556537397 /nfs/dbraw/zinc/53/73/97/556537397.db2.gz YDFBUWZDJQSEFH-JPYJTQIMSA-N -1 3 428.533 2.544 50 0 IFAAHM CC[C@](C)(C(=O)NC1CCCCC1)N(C(=O)C[C@@H]1NC(=O)[N-]C1=O)c1ccc(C)cc1 ZINC000004571503 556537449 /nfs/dbraw/zinc/53/74/49/556537449.db2.gz YDFBUWZDJQSEFH-FDDCHVKYSA-N -1 3 428.533 2.544 50 0 IFAAHM COCCOC[C@@H]1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)[N-]C(C)(C)C)c2)C1 ZINC000072303085 556546858 /nfs/dbraw/zinc/54/68/58/556546858.db2.gz SCCKHZATETZCKF-CQSZACIVSA-N -1 3 432.970 2.542 50 0 IFAAHM COc1ccc(Cc2nn3c(nnc3SCC(=O)Nc3ccc(C)cc3)[n-]c2=O)cc1 ZINC000015882077 556561238 /nfs/dbraw/zinc/56/12/38/556561238.db2.gz UUYOIIKLJQNGGX-UHFFFAOYSA-N -1 3 436.497 2.864 50 0 IFAAHM CCN1CCN(C(=O)COc2ccc(S(=O)(=O)[N-]c3ccc(Cl)cc3)cc2)CC1 ZINC000015919208 556563637 /nfs/dbraw/zinc/56/36/37/556563637.db2.gz RKNJENQBPATLNV-UHFFFAOYSA-N -1 3 437.949 2.684 50 0 IFAAHM CCOc1ccccc1C(=O)Nc1nnc(C[N-]S(=O)(=O)c2ccc(C)cc2)s1 ZINC000001154295 556574247 /nfs/dbraw/zinc/57/42/47/556574247.db2.gz ZJEPYIGDQREEIN-UHFFFAOYSA-N -1 3 432.527 2.976 50 0 IFAAHM C[C@H](Sc1nc2c(cnn2-c2ccccc2)c(=O)[n-]1)C(=O)NC(=O)NC1CCCCC1 ZINC000032910446 556575984 /nfs/dbraw/zinc/57/59/84/556575984.db2.gz AJQSNCXZLHSPER-ZDUSSCGKSA-N -1 3 440.529 2.748 50 0 IFAAHM COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)[N-]c2ccccc2Br)c1 ZINC000016100020 556583012 /nfs/dbraw/zinc/58/30/12/556583012.db2.gz DFYATADBGMQRIE-UHFFFAOYSA-N -1 3 428.260 2.823 50 0 IFAAHM CSc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2F)cc1C(=O)N1CCOCC1 ZINC000016652384 556620927 /nfs/dbraw/zinc/62/09/27/556620927.db2.gz MAAJLKVQACXEQI-UHFFFAOYSA-N -1 3 428.482 2.960 50 0 IFAAHM Cc1cc(Cl)ccc1[N-]S(=O)(=O)c1ccc(N2C(=O)CCS2(=O)=O)cc1C ZINC000011904650 556670360 /nfs/dbraw/zinc/67/03/60/556670360.db2.gz WCRWZFSVVCFLHA-UHFFFAOYSA-N -1 3 428.919 2.824 50 0 IFAAHM COc1ccc(S(=O)(=O)[N-]c2cccc(-c3nc(C)cc(=O)[nH]3)c2)cc1NC(C)=O ZINC000032933528 556677626 /nfs/dbraw/zinc/67/76/26/556677626.db2.gz MTODUBSGESPURJ-UHFFFAOYSA-N -1 3 428.470 2.513 50 0 IFAAHM O=C1CCS(=O)(=O)N1c1ccc(S(=O)(=O)[N-]c2cccc(Cl)c2Cl)cc1 ZINC000011997540 556679364 /nfs/dbraw/zinc/67/93/64/556679364.db2.gz AUBZOCPIHSQJJU-UHFFFAOYSA-N -1 3 435.310 2.861 50 0 IFAAHM O=C(c1ccc(N2CCNCC2)c([N-]S(=O)(=O)c2ccccc2)c1)N1CCCCCC1 ZINC000033033012 556713552 /nfs/dbraw/zinc/71/35/52/556713552.db2.gz UKRXNOISXIMBAD-UHFFFAOYSA-N -1 3 442.585 2.913 50 0 IFAAHM CCCc1ccc(S(=O)(=O)[N-]c2cc(C(=O)NC(C)C)ccc2N2CCNCC2)cc1 ZINC000033033807 556714761 /nfs/dbraw/zinc/71/47/61/556714761.db2.gz RBUGQPFFJGOVQR-UHFFFAOYSA-N -1 3 444.601 2.988 50 0 IFAAHM CCNC(=O)c1ccc(N2CCNCC2)c([N-]S(=O)(=O)c2ccc(C(C)(C)C)cc2)c1 ZINC000033034168 556715591 /nfs/dbraw/zinc/71/55/91/556715591.db2.gz OPPGBIXFWZMWSG-UHFFFAOYSA-N -1 3 444.601 2.944 50 0 IFAAHM O=C(Nc1ccc2c(c1)OCCCO2)N1CCC([N-]S(=O)(=O)c2cccs2)CC1 ZINC000058416624 556786989 /nfs/dbraw/zinc/78/69/89/556786989.db2.gz LYEIROZPNSPLCS-UHFFFAOYSA-N -1 3 437.543 2.884 50 0 IFAAHM COc1ccc(CC(=O)N2C[C@@H]3C[C@H]2C[C@@H]3[N-]S(=O)(=O)c2cccs2)cc1Cl ZINC000097151655 556992805 /nfs/dbraw/zinc/99/28/05/556992805.db2.gz UZNJJWVJNCEYFX-DZKIICNBSA-N -1 3 440.974 2.921 50 0 IFAAHM CS(=O)(=O)[N-]c1ccc(-c2noc(CN3C(=O)COc4ccc(Cl)cc43)n2)cc1 ZINC000033276317 557056295 /nfs/dbraw/zinc/05/62/95/557056295.db2.gz UQKXKKOYHZAYFZ-UHFFFAOYSA-N -1 3 434.861 2.687 50 0 IFAAHM COc1cc(C(=O)N2CCC([N-]S(=O)(=O)c3cccs3)CC2)ccc1OC(F)F ZINC000011449613 557148070 /nfs/dbraw/zinc/14/80/70/557148070.db2.gz HYNCJCLKPLMVHK-UHFFFAOYSA-N -1 3 446.497 2.941 50 0 IFAAHM COC(=O)c1csc(N2N=C3c4ccc(OC)cc4CC[C@@H]3[C@]2([O-])C(F)(F)F)n1 ZINC000016957624 557159165 /nfs/dbraw/zinc/15/91/65/557159165.db2.gz GUGKDIFGPJWWEK-SJCJKPOMSA-N -1 3 427.404 2.976 50 0 IFAAHM CC(=O)Oc1ccc(N2C(=O)[C@@H]3C(c4ccc(Br)cc4)=NOC3=C2[O-])cc1 ZINC000100840850 557191092 /nfs/dbraw/zinc/19/10/92/557191092.db2.gz XTDUOUPTDFOCFN-WBVHZDCISA-N -1 3 429.226 2.667 50 0 IFAAHM CC[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)[N-]c2nnc(C3=COCCO3)o2)cc1 ZINC000011634826 557217489 /nfs/dbraw/zinc/21/74/89/557217489.db2.gz CUKMLFHGGHOARW-OAHLLOKOSA-N -1 3 448.501 2.620 50 0 IFAAHM COc1ccccc1-n1c(=O)c2cn[n-]c2nc1SCC(=O)Nc1ccccc1F ZINC000018152971 557243877 /nfs/dbraw/zinc/24/38/77/557243877.db2.gz ZCDDCVMXLSJSTF-UHFFFAOYSA-N -1 3 425.445 2.987 50 0 IFAAHM COc1ccccc1-n1c(=O)c2c[n-]nc2nc1SCC(=O)Nc1ccccc1F ZINC000018152971 557243879 /nfs/dbraw/zinc/24/38/79/557243879.db2.gz ZCDDCVMXLSJSTF-UHFFFAOYSA-N -1 3 425.445 2.987 50 0 IFAAHM C[C@H](OC(=O)C[N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)NC1CCCCC1 ZINC000032954709 557271596 /nfs/dbraw/zinc/27/15/96/557271596.db2.gz SUDOENBQJKDUGH-NSHDSACASA-N -1 3 437.345 2.652 50 0 IFAAHM CCOC(=O)c1[n-]n(-c2ccccc2)c2c(O)n(-c3ccc(Br)cc3)c(=O)c1-2 ZINC000100914961 557278379 /nfs/dbraw/zinc/27/83/79/557278379.db2.gz YSXRGUIBWUOMJG-WBVHZDCISA-N -1 3 442.269 2.746 50 0 IFAAHM COC(=O)c1ccc(NC(=O)CSc2nc3[n-]ncc3c(=O)n2-c2ccccc2)cc1 ZINC000051316698 557464721 /nfs/dbraw/zinc/46/47/21/557464721.db2.gz BXMJPXWXGOYLOQ-UHFFFAOYSA-N -1 3 435.465 2.626 50 0 IFAAHM COC(=O)c1ccc(NC(=O)CSc2nc3n[n-]cc3c(=O)n2-c2ccccc2)cc1 ZINC000051316698 557464724 /nfs/dbraw/zinc/46/47/24/557464724.db2.gz BXMJPXWXGOYLOQ-UHFFFAOYSA-N -1 3 435.465 2.626 50 0 IFAAHM C[C@@H]1CN(CCCNC(=O)[C@H]2CCCN2C(=O)c2ccc3ccccc3c2[O-])C[C@H](C)O1 ZINC000106928624 557533626 /nfs/dbraw/zinc/53/36/26/557533626.db2.gz XIPZRANJHIAQPA-KGVIQGDOSA-N -1 3 439.556 2.766 50 0 IFAAHM Cc1nc(C)c(CCC(=O)OCc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)c(=O)[n-]1 ZINC000040013470 557678472 /nfs/dbraw/zinc/67/84/72/557678472.db2.gz DLYRDOIBFZCSJH-UHFFFAOYSA-N -1 3 448.454 2.901 50 0 IFAAHM O=C1N[C@@]([N-]S(=O)(=O)c2ccc(Cl)cc2)(C(F)(F)F)C(=O)N1c1ccccc1 ZINC000002492469 562928186 /nfs/dbraw/zinc/92/81/86/562928186.db2.gz IHZVONMKXZMFKW-HNNXBMFYSA-N -1 3 433.795 2.838 50 0 IFAAHM O=C(Cn1[n-]c(=O)c2ccccc2c1=O)Nc1cccc(-c2nnc3n2CCCCC3)c1 ZINC000003421086 562935588 /nfs/dbraw/zinc/93/55/88/562935588.db2.gz QPRWREIEEVVVOX-UHFFFAOYSA-N -1 3 430.468 2.726 50 0 IFAAHM O=C(NCc1ccco1)[C@@H]([N-]S(=O)(=O)c1cccc2nsnc21)c1ccccc1 ZINC000004102112 562941936 /nfs/dbraw/zinc/94/19/36/562941936.db2.gz RPLVDMDVQKJNKG-KRWDZBQOSA-N -1 3 428.495 2.620 50 0 IFAAHM O=c1[n-]c(=O)n(Cc2ccco2)c2c1C(C(F)(F)F)(C(F)(F)F)N=C(c1ccco1)N2 ZINC000006499048 562946926 /nfs/dbraw/zinc/94/69/26/562946926.db2.gz ZLMFUIKHFUEXJC-UHFFFAOYSA-N -1 3 448.279 2.963 50 0 IFAAHM COc1ccc(CCNC(=O)COc2cc([O-])c3c(c2)OC(C)(C)CC3=O)cc1OC ZINC000008877888 562965653 /nfs/dbraw/zinc/96/56/53/562965653.db2.gz GINXNJAUPLDVAU-UHFFFAOYSA-N -1 3 429.469 2.891 50 0 IFAAHM Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c([O-])c1 ZINC000012853731 562983244 /nfs/dbraw/zinc/98/32/44/562983244.db2.gz NAQRKLCMZPUFKG-UHFFFAOYSA-N -1 3 432.498 2.511 50 0 IFAAHM CC(C)[C@@H]([N-]S(=O)(=O)c1cccc2nsnc21)C(=O)NCc1cccc(Cl)c1 ZINC000019077322 568637321 /nfs/dbraw/zinc/63/73/21/568637321.db2.gz PFNMSCVPZJBAOF-MRXNPFEDSA-N -1 3 438.962 2.964 50 0 IFAAHM CCCCNC(=O)c1cnc2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2c1[O-] ZINC000006180946 568867582 /nfs/dbraw/zinc/86/75/82/568867582.db2.gz MVZOHTYNSFXJDR-UHFFFAOYSA-N -1 3 439.537 2.805 50 0 IFAAHM CCN(c1ccccc1)S(=O)(=O)c1ccc2ncc(C(=O)NCCCOC)c([O-])c2c1 ZINC000006296481 568882336 /nfs/dbraw/zinc/88/23/36/568882336.db2.gz MPDIBDIVRJHDFA-UHFFFAOYSA-N -1 3 443.525 2.510 50 0 IFAAHM Cc1nc(CN2C(=O)COc3ccc(S(=O)(=O)[N-]c4ccc(C)c(C)c4)cc32)no1 ZINC000064450594 568928636 /nfs/dbraw/zinc/92/86/36/568928636.db2.gz LJXFLBUTFCYWAY-UHFFFAOYSA-N -1 3 428.470 2.721 50 0 IFAAHM CCc1nc(CN2C(=O)COc3ccc(S(=O)(=O)[N-]c4cc(C)ccc4C)cc32)no1 ZINC000064450667 568928874 /nfs/dbraw/zinc/92/88/74/568928874.db2.gz GEBVTJRVWQZFJY-UHFFFAOYSA-N -1 3 442.497 2.975 50 0 IFAAHM CCCN(Cc1nc(=O)c2c(C)c(C(=O)OCC)sc2[n-]1)C[C@@H](O)COC(C)(C)C ZINC000036206690 568972842 /nfs/dbraw/zinc/97/28/42/568972842.db2.gz DGOHFRKDDOKUIM-CQSZACIVSA-N -1 3 439.578 2.858 50 0 IFAAHM CCOC(=O)c1sc2[n-]c(CN(C[C@@H](O)COC(C)(C)C)C(C)C)nc(=O)c2c1C ZINC000036206661 568972868 /nfs/dbraw/zinc/97/28/68/568972868.db2.gz OQMYONNGURYETO-CQSZACIVSA-N -1 3 439.578 2.856 50 0 IFAAHM CCOc1ccc(Nc2nc(-c3cnc(N4CCN(CC)CC4)nc3C)cc(=O)[n-]2)cc1 ZINC000036235715 568979342 /nfs/dbraw/zinc/97/93/42/568979342.db2.gz GBECACIXCLELFP-UHFFFAOYSA-N -1 3 435.532 2.820 50 0 IFAAHM CCCn1c2ccc(-c3noc(C[N-]S(=O)(=O)c4ccccc4)n3)cc2nc(C)c1=O ZINC000064890410 568981272 /nfs/dbraw/zinc/98/12/72/568981272.db2.gz ZTMGLHKOXUAOCK-UHFFFAOYSA-N -1 3 439.497 2.643 50 0 IFAAHM CCc1nc(Cn2c3ccc(S(=O)(=O)[N-]c4ccc(F)cc4F)cc3oc2=O)no1 ZINC000064946877 568993735 /nfs/dbraw/zinc/99/37/35/568993735.db2.gz RRXIYSGGWJIQDJ-UHFFFAOYSA-N -1 3 436.396 2.667 50 0 IFAAHM O=S(=O)(Cc1noc2ccccc12)[N-]Cc1nnc2ccc(-c3cccs3)nn21 ZINC000238849477 569137433 /nfs/dbraw/zinc/13/74/33/569137433.db2.gz JCUXPRQICFNTPI-UHFFFAOYSA-N -1 3 426.483 2.614 50 0 IFAAHM COc1ccc(Cl)cc1S(=O)(=O)[N-]CCn1nc(-c2cnccn2)cc1C1CC1 ZINC000238926727 569137928 /nfs/dbraw/zinc/13/79/28/569137928.db2.gz USCICJNYRLMWOS-UHFFFAOYSA-N -1 3 433.921 2.858 50 0 IFAAHM CCOC(=O)c1sc2nc(-c3cc(Br)c(C)n(C)c3=O)[n-]c(=O)c2c1C ZINC000170596406 569141872 /nfs/dbraw/zinc/14/18/72/569141872.db2.gz QXXMXKCYDMDSTR-UHFFFAOYSA-N -1 3 438.303 2.906 50 0 IFAAHM CCOC(=O)c1cc(N2CCC([N-]S(=O)(=O)c3cccs3)CC2)ncc1Cl ZINC000170601981 569143170 /nfs/dbraw/zinc/14/31/70/569143170.db2.gz YIJIVFFZGJIBFP-UHFFFAOYSA-N -1 3 429.951 2.921 50 0 IFAAHM COc1cccc(NC(=O)C[C@@H](CN2CCN(c3ccccc3OC)CC2)C(=O)[O-])c1 ZINC000071285534 569150888 /nfs/dbraw/zinc/15/08/88/569150888.db2.gz DXJOSQKFPPDYEF-KRWDZBQOSA-N -1 3 427.501 2.555 50 0 IFAAHM CC(C)c1cc(Br)ccc1NC(=O)Cn1cc(Br)c(=O)[n-]c1=O ZINC000089893291 569166697 /nfs/dbraw/zinc/16/66/97/569166697.db2.gz PQOWICHXEBVKGA-UHFFFAOYSA-N -1 3 445.111 2.824 50 0 IFAAHM Cc1ccc(C)c(-n2c(Cc3cc(=O)[n-]c(=O)[nH]3)nnc2SCC(=O)c2ccccc2)c1 ZINC000017026679 569171125 /nfs/dbraw/zinc/17/11/25/569171125.db2.gz ROTXWVCGBGQGBB-UHFFFAOYSA-N -1 3 447.520 2.827 50 0 IFAAHM C[C@H](O)[C@H]([N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)OCCOc1ccccc1 ZINC000037503513 569197872 /nfs/dbraw/zinc/19/78/72/569197872.db2.gz WEFOLVTZWYTPIB-SJCJKPOMSA-N -1 3 448.324 2.643 50 0 IFAAHM O=C(C=C1C(CC(=O)c2ccccn2)=N[C@@H]2NN(c3ccccc3)C([O-])=C12)c1ccccn1 ZINC000048552670 569258334 /nfs/dbraw/zinc/25/83/34/569258334.db2.gz XEXHAVKGLAJORH-XMMPIXPASA-N -1 3 437.459 2.951 50 0 IFAAHM Cc1ccccc1Oc1ccc(S(=O)(=O)N2CCC(n3c([O-])coc3=O)CC2)cc1 ZINC000253406553 569265345 /nfs/dbraw/zinc/26/53/45/569265345.db2.gz USCBTZLYXPNBII-UHFFFAOYSA-N -1 3 430.482 2.919 50 0 IFAAHM Cc1ccc(/C=C/S(=O)(=O)[N-]CC(=O)OCC(=O)Nc2ccc3c(c2)CCC3)cc1 ZINC000009463641 569296534 /nfs/dbraw/zinc/29/65/34/569296534.db2.gz RODNHFUIRXROIK-VAWYXSNFSA-N -1 3 428.510 2.556 50 0 IFAAHM 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444.966 2.854 50 0 IFAAHM CCc1nc2sc([C@@H](c3cccc(OC)c3)N3CCC4(CC3)OCCO4)c([O-])n2n1 ZINC000022854127 522537159 /nfs/dbraw/zinc/53/71/59/522537159.db2.gz GAJGUKGNUWVNAB-QGZVFWFLSA-N -1 3 430.530 2.996 50 0 IFAAHM CCc1nc2sc([C@H](c3ccc(OC)cc3)N3CCC4(CC3)OCCO4)c([O-])n2n1 ZINC000022854132 522537804 /nfs/dbraw/zinc/53/78/04/522537804.db2.gz FLWBPKPBJWNGPN-KRWDZBQOSA-N -1 3 430.530 2.996 50 0 IFAAHM CC[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2ccc3c(c2)C(=O)[N-]C3=O)cc1 ZINC000012378223 523028434 /nfs/dbraw/zinc/02/84/34/523028434.db2.gz LOWZQHICLLYGSB-INIZCTEOSA-N -1 3 441.509 2.776 50 0 IFAAHM COc1ccc(-c2noc([N-]C=O)c2C(=O)NCCC(=O)N[C@H](C)c2ccccc2)cc1 ZINC000020858664 523300720 /nfs/dbraw/zinc/30/07/20/523300720.db2.gz WWTRPAMTBPERQX-OAHLLOKOSA-N -1 3 436.468 2.916 50 0 IFAAHM COc1ccc(-c2noc([N-]C=O)c2C(=O)NCCC(=O)N[C@@H](C)c2ccccc2)cc1 ZINC000020858659 523301911 /nfs/dbraw/zinc/30/19/11/523301911.db2.gz WWTRPAMTBPERQX-HNNXBMFYSA-N -1 3 436.468 2.916 50 0 IFAAHM COCCOC(=O)c1sc2[n-]c(CN(C)Cc3cccc(OC)c3)nc(=O)c2c1C ZINC000021324255 523971189 /nfs/dbraw/zinc/97/11/89/523971189.db2.gz YPGDYDDCCJNQCP-UHFFFAOYSA-N -1 3 431.514 2.737 50 0 IFAAHM COc1ccc(Cl)cc1NC(=O)CSc1nc2c(nc[n-]c2=O)n1C[C@@H]1CCCO1 ZINC000012371145 524226873 /nfs/dbraw/zinc/22/68/73/524226873.db2.gz RULHWPATNPAGHT-LBPRGKRZSA-N -1 3 449.920 2.691 50 0 biogenic,in-vitro IFAAHM COc1nn(C)cc1C(=O)[N-]c1nnc(SCC(=O)Nc2ccc(F)cc2F)s1 ZINC000021011181 525089492 /nfs/dbraw/zinc/08/94/92/525089492.db2.gz VWVBONCWBOIGGF-UHFFFAOYSA-N -1 3 440.457 2.542 50 0 IFAAHM CS(=O)(=O)[N-]c1ccc(C(=O)N2CCC[C@H](C(=O)NCCCc3ccccc3)C2)cc1 ZINC000021707003 525216608 /nfs/dbraw/zinc/21/66/08/525216608.db2.gz DUNUQXATKNGMCR-FQEVSTJZSA-N -1 3 443.569 2.659 50 0 IFAAHM COc1ccc2[nH]c3c(c2c1)CCN[C@@H]3c1c([O-])[nH]c(=O)n(-c2ccc(C)c(C)c2)c1=O ZINC000020610817 525483870 /nfs/dbraw/zinc/48/38/70/525483870.db2.gz ZJURLIWOMLWONQ-OAQYLSRUSA-N -1 3 432.480 2.573 50 0 IFAAHM 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COc1ccc([C@H]2CCCN2C(=O)[C@@H](C)[N-]S(=O)(=O)c2ccccc2F)c(OC)c1 ZINC000032820710 556412409 /nfs/dbraw/zinc/41/24/09/556412409.db2.gz VHZMRKBOVCRCCD-RDTXWAMCSA-N -1 3 436.505 2.873 50 0 IFAAHM CC(=O)Nc1cc(C)nn1-c1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 ZINC000032833591 556417558 /nfs/dbraw/zinc/41/75/58/556417558.db2.gz PTJPRTJFABIUHU-UHFFFAOYSA-N -1 3 428.470 2.711 50 0 IFAAHM CC(=O)NCc1ccc(S(=O)(=O)[N-][C@H](c2nccn2C)c2ccc(Cl)cc2)s1 ZINC000032843971 556428914 /nfs/dbraw/zinc/42/89/14/556428914.db2.gz ISMYTEITACEJOM-KRWDZBQOSA-N -1 3 438.962 2.839 50 0 IFAAHM CC(=O)c1ccc(N2CCN(C(=O)CCc3c(C)nc(-c4ccncc4)[n-]c3=O)CC2)cc1 ZINC000072278436 556461103 /nfs/dbraw/zinc/46/11/03/556461103.db2.gz GAJMMOKSZHHGKD-UHFFFAOYSA-N -1 3 445.523 2.624 50 0 IFAAHM CCOC(=O)c1c(-c2ccccc2)csc1[N-]C(=O)C(=O)N[C@H](C)c1nncn1C ZINC000072296089 556520795 /nfs/dbraw/zinc/52/07/95/556520795.db2.gz LETOJNBQVLGWMX-GFCCVEGCSA-N -1 3 427.486 2.536 50 0 IFAAHM COc1ccc(NC(=O)CSc2nnc3[n-]c(=O)c(Cc4ccc(C)cc4)nn32)cc1 ZINC000015882060 556560821 /nfs/dbraw/zinc/56/08/21/556560821.db2.gz FTDOKQQSXCQAHX-UHFFFAOYSA-N -1 3 436.497 2.864 50 0 IFAAHM COc1ccc(-c2nn3c(nnc3SCC(=O)Nc3cccc(F)c3)[n-]c2=O)cc1 ZINC000015882036 556560929 /nfs/dbraw/zinc/56/09/29/556560929.db2.gz BIAWZXOKXJQEGS-UHFFFAOYSA-N -1 3 426.433 2.770 50 0 IFAAHM COc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)OCCO3)cc1I ZINC000016425294 556606363 /nfs/dbraw/zinc/60/63/63/556606363.db2.gz PYYPCKPDXMTGJT-UHFFFAOYSA-N -1 3 447.250 2.872 50 0 IFAAHM CCN(Cc1nc(=O)c2c(C)c(C(=O)OC)sc2[n-]1)C[C@H]1COc2ccccc2O1 ZINC000016628171 556618906 /nfs/dbraw/zinc/61/89/06/556618906.db2.gz ZIKGILOTWXCUQG-ZDUSSCGKSA-N -1 3 429.498 2.742 50 0 IFAAHM COc1ccc(C)cc1NC(=O)[C@@H](C)N1CCC([N-]S(=O)(=O)c2cccs2)CC1 ZINC000011719732 556644747 /nfs/dbraw/zinc/64/47/47/556644747.db2.gz RKAPSZHRCQMJNR-OAHLLOKOSA-N -1 3 437.587 2.835 50 0 IFAAHM CN1OC[C@H](S(=O)(=O)[N-]C[C@@H]2CCCO2)[C@H]1c1cccc(OCc2ccccc2)c1 ZINC000248018172 556657560 /nfs/dbraw/zinc/65/75/60/556657560.db2.gz DSRILZFVIGYOHB-FDFHNCONSA-N -1 3 432.542 2.651 50 0 IFAAHM CCOc1ccc([N-]S(=O)(=O)c2c(C)cc(N3C(=O)CCS3(=O)=O)cc2C)cc1 ZINC000011858144 556663208 /nfs/dbraw/zinc/66/32/08/556663208.db2.gz ZIKPVMZDARTHRJ-UHFFFAOYSA-N -1 3 438.527 2.569 50 0 IFAAHM CC(C)Oc1ccc([N-]S(=O)(=O)c2ccc(N3C(=O)[C@H](C)CS3(=O)=O)cc2)cc1 ZINC000011858220 556663499 /nfs/dbraw/zinc/66/34/99/556663499.db2.gz XDYWYYSCYVEGII-CQSZACIVSA-N -1 3 438.527 2.587 50 0 IFAAHM CC(C)Oc1ccc([N-]S(=O)(=O)c2ccc(N3C(=O)[C@@H](C)CS3(=O)=O)cc2)cc1 ZINC000011858219 556663559 /nfs/dbraw/zinc/66/35/59/556663559.db2.gz XDYWYYSCYVEGII-AWEZNQCLSA-N -1 3 438.527 2.587 50 0 IFAAHM COC(=O)c1cccc(S(=O)(=O)[N-]c2cc3c(cc2Br)OCCO3)c1 ZINC000024260574 556699119 /nfs/dbraw/zinc/69/91/19/556699119.db2.gz IQVAGWZRAAUQFQ-UHFFFAOYSA-N -1 3 428.260 2.808 50 0 IFAAHM CCS(=O)(=O)[N-]c1ccccc1C1=NN(S(C)(=O)=O)[C@@H](c2ccc(F)cc2)C1 ZINC000072314587 556702545 /nfs/dbraw/zinc/70/25/45/556702545.db2.gz XRLXIHQWGFPPJV-GOSISDBHSA-N -1 3 425.507 2.698 50 0 IFAAHM CC1CCN(C(=O)c2ccc(N3CCNCC3)c([N-]S(=O)(=O)c3cccs3)c2)CC1 ZINC000033033284 556714186 /nfs/dbraw/zinc/71/41/86/556714186.db2.gz ULJYPSSKYSNJLL-UHFFFAOYSA-N -1 3 448.614 2.831 50 0 IFAAHM Cc1nc(COC(=O)C[N-]S(=O)(=O)c2ccc(Br)cc2Cl)oc1C ZINC000058306069 556779123 /nfs/dbraw/zinc/77/91/23/556779123.db2.gz UMOIKEOCHVLRHF-UHFFFAOYSA-N -1 3 437.699 2.729 50 0 IFAAHM COCCOc1ccc(S(=O)(=O)[N-]c2ccc3c(ccn3CC(=O)N(C)C)c2)cc1C ZINC000058440637 556788923 /nfs/dbraw/zinc/78/89/23/556788923.db2.gz XZSGXLYKINPMKO-UHFFFAOYSA-N -1 3 445.541 2.864 50 0 IFAAHM O=C([N-]c1ccccc1F)c1nnc(COc2ccc(C(=O)N3CCOCC3)cc2)s1 ZINC000033114316 556861171 /nfs/dbraw/zinc/86/11/71/556861171.db2.gz NRFZHWIABXYOOI-UHFFFAOYSA-N -1 3 442.472 2.981 50 0 IFAAHM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)NCCCN3CCOCC3)ccc2C)c(C)c1 ZINC000019938279 556952197 /nfs/dbraw/zinc/95/21/97/556952197.db2.gz XQSHQWZBFRIAGE-UHFFFAOYSA-N -1 3 445.585 2.865 50 0 IFAAHM COc1ccc(NC(=O)CSc2nc3c(nc[n-]c3=O)n2C[C@@H]2CCCO2)cc1Cl ZINC000046031479 557024378 /nfs/dbraw/zinc/02/43/78/557024378.db2.gz JUQKEVQNVCSXTM-LBPRGKRZSA-N -1 3 449.920 2.691 50 0 IFAAHM Cc1nc(-c2ccc(S(=O)(=O)[N-]CCNc3cc(-n4cccn4)ncn3)s2)cs1 ZINC000023144557 557026386 /nfs/dbraw/zinc/02/63/86/557026386.db2.gz QIAQAGPFIMVNGW-UHFFFAOYSA-N -1 3 447.571 2.546 50 0 IFAAHM COC(=O)Cc1c(C(=O)OC)sc2[n-]c(CN[C@@H](C)c3ccccc3Cl)nc(=O)c12 ZINC000017289184 557046115 /nfs/dbraw/zinc/04/61/15/557046115.db2.gz OLTNNKIZRVVGPV-JTQLQIEISA-N -1 3 449.916 2.991 50 0 IFAAHM O=C(c1ccc(Cl)c(S(=O)(=O)[N-]C2CC2)c1)N1CCN(Cc2ccsc2)CC1 ZINC000023846493 557120377 /nfs/dbraw/zinc/12/03/77/557120377.db2.gz FGBCKSKLUHJAAA-UHFFFAOYSA-N -1 3 439.990 2.800 50 0 IFAAHM NC(=O)COc1ccc(NC(=O)c2cnc3c(F)cc(Br)cc3c2[O-])cc1 ZINC000072284293 557132463 /nfs/dbraw/zinc/13/24/63/557132463.db2.gz UZVJKUDGSZZUJA-UHFFFAOYSA-N -1 3 434.221 2.958 50 0 IFAAHM CCCn1c(=O)[n-]c(=O)c2c(C(=O)N3CCN(C)C[C@H]3c3ccccc3)cc(C3CC3)nc21 ZINC000024443825 557147107 /nfs/dbraw/zinc/14/71/07/557147107.db2.gz HRWVDQOIZVZHNC-FQEVSTJZSA-N -1 3 447.539 2.501 50 0 IFAAHM CSc1cccc(NC(=O)CN2CCC([N-]S(=O)(=O)c3cccs3)CC2)c1 ZINC000024758576 557163912 /nfs/dbraw/zinc/16/39/12/557163912.db2.gz OAXBYBCFFLVQGW-UHFFFAOYSA-N -1 3 425.601 2.851 50 0 IFAAHM O=C([N-]c1c2ccccc2oc1C(=O)N1CCOCC1)c1cn(Cc2ccccc2)nn1 ZINC000025143094 557196448 /nfs/dbraw/zinc/19/64/48/557196448.db2.gz UUVCENUQUYDTLI-UHFFFAOYSA-N -1 3 431.452 2.797 50 0 IFAAHM COc1ccc(C2=NOC3=C([O-])N(c4ccc(Br)cc4)C(=O)[C@H]23)cc1OC ZINC000100891476 557198640 /nfs/dbraw/zinc/19/86/40/557198640.db2.gz WUHNNCKVFZKEDR-WBVHZDCISA-N -1 3 431.242 2.759 50 0 IFAAHM CCOC(=O)c1c(C)c(C(=O)NC)sc1[N-]C(=O)c1nn(-c2ccccc2)nc1C ZINC000026889998 557250172 /nfs/dbraw/zinc/25/01/72/557250172.db2.gz CKAGPQUIBGZLEC-UHFFFAOYSA-N -1 3 427.486 2.734 50 0 IFAAHM O=C(Nc1ccccc1C(=O)NC1CC1)c1cccc(S(=O)(=O)[N-]CC(F)(F)F)c1 ZINC000026991417 557253664 /nfs/dbraw/zinc/25/36/64/557253664.db2.gz MPXUODXQKFHAQK-UHFFFAOYSA-N -1 3 441.431 2.672 50 0 IFAAHM COc1ccc(C2=NOC3=C([O-])N(c4cccc(Br)c4)C(=O)[C@H]23)c(OC)c1 ZINC000101224206 557263609 /nfs/dbraw/zinc/26/36/09/557263609.db2.gz YGSIKGVIXXFPIC-WBVHZDCISA-N -1 3 431.242 2.759 50 0 IFAAHM CN(C)CCNC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(Br)cc1 ZINC000033406674 557335154 /nfs/dbraw/zinc/33/51/54/557335154.db2.gz NTLVVOOHFSLTTE-UHFFFAOYSA-N -1 3 426.336 2.541 50 0 IFAAHM CCOC(=O)C[C@H](c1ccccc1OCc1ccccn1)c1oc(CO)cc(=O)c1[O-] ZINC000072401085 557394416 /nfs/dbraw/zinc/39/44/16/557394416.db2.gz KKBOMRYLRSTGRI-GOSISDBHSA-N -1 3 425.437 2.897 50 0 IFAAHM Cc1ccc(S(=O)(=O)[N-]c2ccccc2F)cc1C(=O)N1CCC2(CC1)OCCO2 ZINC000024995339 557830461 /nfs/dbraw/zinc/83/04/61/557830461.db2.gz ICVIROVCNVFAEK-UHFFFAOYSA-N -1 3 434.489 2.914 50 0 IFAAHM CCS(=O)(=O)[N-]c1ccc(-c2ccc(NS(=O)(=O)CC)c(OC)c2)cc1OC ZINC000001116315 562920513 /nfs/dbraw/zinc/92/05/13/562920513.db2.gz WCNQIIHWNXOJQB-UHFFFAOYSA-N -1 3 428.532 2.894 50 0 IFAAHM CC[C@H](C)[C@@H](NC(N)=O)C(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(OC)cc2)cc1 ZINC000002629961 562928752 /nfs/dbraw/zinc/92/87/52/562928752.db2.gz QNFJSZLAVLYOII-SCLBCKFNSA-N -1 3 434.518 2.518 50 0 IFAAHM CCN(CC)S(=O)(=O)c1ccc([O-])c(C(=O)OCC(=O)N2c3ccccc3C[C@@H]2C)c1 ZINC000002659928 562929624 /nfs/dbraw/zinc/92/96/24/562929624.db2.gz QOBMBJQFYPDGRM-HNNXBMFYSA-N -1 3 446.525 2.557 50 0 IFAAHM C[N-]S(=O)(=O)c1cc(C(=O)OCC(=O)N[C@@H]2CCCc3ccccc32)ccc1Cl ZINC000003433445 562935744 /nfs/dbraw/zinc/93/57/44/562935744.db2.gz UYWFYKLHLOELKD-QGZVFWFLSA-N -1 3 436.917 2.599 50 0 IFAAHM C[N-]S(=O)(=O)c1cc(C(=O)OCC(=O)N[C@H]2CCCc3ccccc32)ccc1Cl ZINC000003433443 562935794 /nfs/dbraw/zinc/93/57/94/562935794.db2.gz UYWFYKLHLOELKD-KRWDZBQOSA-N -1 3 436.917 2.599 50 0 IFAAHM CCN(CC)S(=O)(=O)c1ccc2ncc(C(=O)NCCc3ccccc3)c([O-])c2c1 ZINC000004004822 562940672 /nfs/dbraw/zinc/94/06/72/562940672.db2.gz GQPRAORODVEHEE-UHFFFAOYSA-N -1 3 427.526 2.531 50 0 IFAAHM CC(C)[C@@H]([N-]S(=O)(=O)c1cccc2nsnc21)C(=O)N1CCc2ccccc2C1 ZINC000004076725 562941490 /nfs/dbraw/zinc/94/14/90/562941490.db2.gz LRKPYYOHXZOOAE-GOSISDBHSA-N -1 3 430.555 2.579 50 0 IFAAHM COc1ccc(F)cc1S(=O)(=O)[N-]C[C@H](c1ccco1)S(=O)(=O)c1cccs1 ZINC000008601912 562955735 /nfs/dbraw/zinc/95/57/35/562955735.db2.gz WCTQNYBCSWKUST-MRXNPFEDSA-N -1 3 445.515 2.982 50 0 IFAAHM C[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)[N-]c2nnc(-c3ccccn3)o2)cc1 ZINC000009428049 562970466 /nfs/dbraw/zinc/97/04/66/562970466.db2.gz ZZNKXDLFKQTXRB-AWEZNQCLSA-N -1 3 427.486 2.947 50 0 IFAAHM COc1ccc(CNC(=O)CC[N-]S(=O)(=O)c2ccc(Br)s2)cc1 ZINC000015935227 563018624 /nfs/dbraw/zinc/01/86/24/563018624.db2.gz AUGSMJBZEFFSDR-UHFFFAOYSA-N -1 3 433.349 2.504 50 0 IFAAHM COc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)O[C@H]2CCCN(C)C2)cc1OC ZINC000036383627 563094240 /nfs/dbraw/zinc/09/42/40/563094240.db2.gz KCYGLJHIQOKFQT-HNNXBMFYSA-N -1 3 434.514 2.756 50 0 IFAAHM COc1cc(OC)cc([C@H]([N-]S(=O)(=O)c2cccc3nsnc32)c2nccn2C)c1 ZINC000019099415 568736582 /nfs/dbraw/zinc/73/65/82/568736582.db2.gz WLLBRWXVNQQDAR-KRWDZBQOSA-N -1 3 445.526 2.510 50 0 IFAAHM 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CCS(=O)(=O)CCOc1ccc(S(=O)(=O)[N-][C@@H](C(C)(C)C)C(F)(F)F)cc1 ZINC000072307391 556562345 /nfs/dbraw/zinc/56/23/45/556562345.db2.gz KQKUUZPEAQGKCC-AWEZNQCLSA-N -1 3 431.498 2.755 50 0 IFAAHM O=C(NCCCN1CCOCC1)c1cccc(S(=O)(=O)[N-]c2ccccc2Cl)c1 ZINC000015934728 556565722 /nfs/dbraw/zinc/56/57/22/556565722.db2.gz FHOCUMKGECSLRF-UHFFFAOYSA-N -1 3 437.949 2.593 50 0 IFAAHM CCN1CCN(c2ncc(-c3cc(=O)[n-]c(N4c5ccccc5C[C@@H]4C)n3)c(C)n2)CC1 ZINC000036235755 556595070 /nfs/dbraw/zinc/59/50/70/556595070.db2.gz ARQFRNKRDZQOQA-INIZCTEOSA-N -1 3 431.544 2.760 50 0 IFAAHM COc1cc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCO)cc(Br)c1[O-] ZINC000016806436 556644144 /nfs/dbraw/zinc/64/41/44/556644144.db2.gz FWMREIJGLVVDHQ-MRXNPFEDSA-N -1 3 446.253 2.807 50 0 IFAAHM CC[C@@H]1CCCCN1C(=O)[C@@H](C)OC(=O)c1ccccc1SC[C@]1(C)NC(=O)[N-]C1=O ZINC000248289624 556678245 /nfs/dbraw/zinc/67/82/45/556678245.db2.gz JRRREXFUOOYERK-HLFMIMNKSA-N -1 3 447.557 2.713 50 0 IFAAHM CCS(=O)(=O)[N-]c1ccccc1C1=NN(S(C)(=O)=O)[C@H](c2cccc(F)c2)C1 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BTUREVBTISKREH-UHFFFAOYSA-N -1 3 430.574 2.687 50 0 IFAAHM O=C(C[C@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)Nc1nc(-c2ccccn2)n[n-]1 ZINC000058054881 556755593 /nfs/dbraw/zinc/75/55/93/556755593.db2.gz OLVZNJZXTVTYBV-CYBMUJFWSA-N -1 3 434.403 2.749 50 0 IFAAHM COCCNC(=O)c1ccc(OCc2nnc(C(=O)[N-]c3ccccc3F)s2)cc1 ZINC000033114320 556861289 /nfs/dbraw/zinc/86/12/89/556861289.db2.gz GMQLLQSSYYFNAL-UHFFFAOYSA-N -1 3 430.461 2.885 50 0 IFAAHM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)NCCCN3CCOCC3)ccc2C)c1C ZINC000019938276 556952099 /nfs/dbraw/zinc/95/20/99/556952099.db2.gz KZWTXWUKNDLIPH-UHFFFAOYSA-N -1 3 445.585 2.865 50 0 IFAAHM CC1CCN(C(=O)[C@@H](Cc2ccccc2)[N-]S(=O)(=O)c2cccc3nsnc32)CC1 ZINC000009692438 557033367 /nfs/dbraw/zinc/03/33/67/557033367.db2.gz RJBRBBVUDQQERI-GOSISDBHSA-N -1 3 444.582 2.839 50 0 IFAAHM O=C(CNC(=O)c1ccccc1Oc1ccccc1)Nc1cccc2c(=O)[nH][n-]c(=O)c12 ZINC000048355377 557073990 /nfs/dbraw/zinc/07/39/90/557073990.db2.gz ORNUGBJRNQEFRS-UHFFFAOYSA-N -1 3 430.420 2.790 50 0 IFAAHM O=C(CNC(=O)c1ccccc1Oc1ccccc1)Nc1cccc2c(=O)[n-][nH]c(=O)c12 ZINC000048355377 557073994 /nfs/dbraw/zinc/07/39/94/557073994.db2.gz ORNUGBJRNQEFRS-UHFFFAOYSA-N -1 3 430.420 2.790 50 0 IFAAHM COC(=O)c1ccc(NC(=O)CN2CCc3[n-]c4c(F)ccc(F)c4c(=O)c3C2)cc1 ZINC000049003248 557091136 /nfs/dbraw/zinc/09/11/36/557091136.db2.gz JIGSKPFSBATSOY-UHFFFAOYSA-N -1 3 427.407 2.590 50 0 IFAAHM C[C@H]([N-]S(=O)(=O)c1ccccc1F)C(=O)Nc1ccc(N2CCCC2=O)c(Cl)c1 ZINC000011417627 557143216 /nfs/dbraw/zinc/14/32/16/557143216.db2.gz PIHPJVYIFVPDKT-LBPRGKRZSA-N -1 3 439.896 2.911 50 0 IFAAHM O=C([C@@H]1Cc2cc(Cl)ccc2O1)N1CCC([N-]S(=O)(=O)c2cccs2)CC1 ZINC000011451779 557150210 /nfs/dbraw/zinc/15/02/10/557150210.db2.gz UZRWRFNIAUGXMO-INIZCTEOSA-N -1 3 426.947 2.675 50 0 IFAAHM O=C(c1cccnc1OCC(F)(F)F)N1CCC([N-]S(=O)(=O)c2cccs2)CC1 ZINC000024865763 557175280 /nfs/dbraw/zinc/17/52/80/557175280.db2.gz RVEUIKDECJSBNC-UHFFFAOYSA-N -1 3 449.476 2.667 50 0 IFAAHM O=C(Nc1ccc([N-]S(=O)(=O)c2ccc(F)cc2)cc1)c1cnc2ccccn2c1=O 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COc1cccc(C(=O)Oc2ccc([C@H]3SC([N-]C(C)=O)=NN3C(C)=O)cc2OC)c1 ZINC000015832897 568842232 /nfs/dbraw/zinc/84/22/32/568842232.db2.gz HWICUYMQCIOTNC-LJQANCHMSA-N -1 3 443.481 2.924 50 0 IFAAHM O=S(=O)([N-]Cc1nnc2n1CC[C@@H](C(F)(F)F)C2)c1ccccc1C(F)(F)F ZINC000575414567 568862308 /nfs/dbraw/zinc/86/23/08/568862308.db2.gz KYFLCWHUZSVJSU-SECBINFHSA-N -1 3 428.358 2.900 50 0 IFAAHM O=[N+]([O-])c1ccc([N-]c2nc(N=NCc3ccc(F)cc3)nc(N3CCOCC3)n2)cc1 ZINC000252633669 568926241 /nfs/dbraw/zinc/92/62/41/568926241.db2.gz WFLDSFCJAZSYLU-UHFFFAOYSA-N -1 3 438.423 2.945 50 0 IFAAHM Cc1nc(CN2C(=O)COc3ccc(S(=O)(=O)[N-]c4c(C)cccc4C)cc32)no1 ZINC000064450569 568928567 /nfs/dbraw/zinc/92/85/67/568928567.db2.gz LRJCORPBPCQCHA-UHFFFAOYSA-N -1 3 428.470 2.721 50 0 IFAAHM O=C(Nc1ccccc1C(=O)NC1CC1)c1ccc(Cl)c(S(=O)(=O)[N-]C2CC2)c1 ZINC000026993195 568936854 /nfs/dbraw/zinc/93/68/54/568936854.db2.gz SZSLDUUSGYWISH-UHFFFAOYSA-N -1 3 433.917 2.925 50 0 IFAAHM CCOC[C@H](O)CN(CCOC)Cc1nc(=O)c2c(-c3ccccc3F)csc2[n-]1 ZINC000036206245 568972644 /nfs/dbraw/zinc/97/26/44/568972644.db2.gz FLVPJGMHNXZUHU-CQSZACIVSA-N -1 3 435.521 2.637 50 0 IFAAHM CCCN(Cc1nc(=O)c2c(C)c(C(=O)OCC)sc2[n-]1)C[C@H](O)COC(C)(C)C ZINC000036206689 568972874 /nfs/dbraw/zinc/97/28/74/568972874.db2.gz DGOHFRKDDOKUIM-AWEZNQCLSA-N -1 3 439.578 2.858 50 0 IFAAHM CCOC[C@@H](O)CN(CCOC)Cc1nc(=O)c2c(-c3ccccc3F)csc2[n-]1 ZINC000036206246 568972918 /nfs/dbraw/zinc/97/29/18/568972918.db2.gz FLVPJGMHNXZUHU-AWEZNQCLSA-N -1 3 435.521 2.637 50 0 IFAAHM O=S(=O)([N-]CCc1nnc(Cc2ccccc2)[nH]1)c1ccc(Br)s1 ZINC000064969913 569076289 /nfs/dbraw/zinc/07/62/89/569076289.db2.gz FOEAGCNHKATNJW-UHFFFAOYSA-N -1 3 427.349 2.741 50 0 IFAAHM COc1ccc(NC(=O)c2nnc(C[N-]S(=O)(=O)c3ccc(C)cc3C)s2)cc1 ZINC000064991635 569084725 /nfs/dbraw/zinc/08/47/25/569084725.db2.gz DZSWSLIEZOKBDD-UHFFFAOYSA-N -1 3 432.527 2.894 50 0 IFAAHM Cc1nc2ccccc2nc1N1CCN([C@H](C(=O)[O-])c2c[nH]c3cc(CO)ccc32)CC1 ZINC000036358929 569085394 /nfs/dbraw/zinc/08/53/94/569085394.db2.gz GMQGCSFDNVPKSK-QFIPXVFZSA-N -1 3 431.496 2.860 50 0 IFAAHM COc1cc([C@@H](CC(=O)NCc2c(C)n[nH]c2C)c2oc(C)cc(=O)c2[O-])ccc1O ZINC000524731857 569126655 /nfs/dbraw/zinc/12/66/55/569126655.db2.gz MRPSRXXOWHFRLY-OAHLLOKOSA-N -1 3 427.457 2.546 50 0 IFAAHM COc1cc2c(cc1OC)[C@@H](NC(=O)Cn1ccc3c1cccc3[N-]S(C)(=O)=O)CC2 ZINC000524732420 569126790 /nfs/dbraw/zinc/12/67/90/569126790.db2.gz BJCAJOFFEYYRAR-KRWDZBQOSA-N -1 3 443.525 2.834 50 0 IFAAHM COCCS(=O)(=O)[N-]c1c(Br)cc(Br)c(C(=O)OC)c1C ZINC000170617382 569147157 /nfs/dbraw/zinc/14/71/57/569147157.db2.gz LCYHKYYUXXHICF-UHFFFAOYSA-N -1 3 445.129 2.695 50 0 IFAAHM CCOC(=O)C[C@@H](c1ccc(-c2ccc(C(=O)OC)cc2)o1)c1oc(CO)cc(=O)c1[O-] ZINC000071286559 569150898 /nfs/dbraw/zinc/15/08/98/569150898.db2.gz BAVBYJCEHPMIPK-INIZCTEOSA-N -1 3 442.420 2.969 50 0 IFAAHM C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)[N-]c3nnc([C@H]4CCCO4)o3)cc2)C1 ZINC000252427592 569183301 /nfs/dbraw/zinc/18/33/01/569183301.db2.gz LZDURJFBXFJCPQ-JKIFEVAISA-N -1 3 434.518 2.840 50 0 IFAAHM O=C(C=C1C(CC(=O)c2ccccn2)=N[C@H]2NN(c3ccccc3)C([O-])=C12)c1ccccn1 ZINC000048552674 569258329 /nfs/dbraw/zinc/25/83/29/569258329.db2.gz XEXHAVKGLAJORH-DEOSSOPVSA-N -1 3 437.459 2.951 50 0 IFAAHM O=C(c1ccoc1)N1CCC([N-]S(=O)(=O)c2cnc(Cl)c(Br)c2)CC1 ZINC000253420700 569266820 /nfs/dbraw/zinc/26/68/20/569266820.db2.gz ZTMUMOJHWMVJCH-UHFFFAOYSA-N -1 3 448.726 2.674 50 0 IFAAHM Cc1ccc(/C=C/S(=O)(=O)[N-]CC(=O)OCC(=O)N[C@@H]2CCCc3ccccc32)cc1 ZINC000013059371 569308534 /nfs/dbraw/zinc/30/85/34/569308534.db2.gz ZHWNLLZUDUQLGW-QZMUEMGWSA-N -1 3 442.537 2.622 50 0 IFAAHM COc1ccc([N-]S(=O)(=O)c2ccc(C(=O)N3CCC[C@H](c4nnc[nH]4)C3)cc2)cc1 ZINC000079019818 569322404 /nfs/dbraw/zinc/32/24/04/569322404.db2.gz KGRPLMNRKARYAN-INIZCTEOSA-N -1 3 441.513 2.634 50 0 IFAAHM COc1ccc([N-]S(=O)(=O)c2ccc(C(=O)N3CCC[C@H](c4nc[nH]n4)C3)cc2)cc1 ZINC000079019818 569322406 /nfs/dbraw/zinc/32/24/06/569322406.db2.gz KGRPLMNRKARYAN-INIZCTEOSA-N -1 3 441.513 2.634 50 0 IFAAHM CCOC(=O)c1cn[n-]c1S(=O)(=O)N1C[C@@H](C)Oc2cc(C)c(Br)cc21 ZINC000079047480 569323277 /nfs/dbraw/zinc/32/32/77/569323277.db2.gz XQRCRYQBVYXMCG-SNVBAGLBSA-N -1 3 444.307 2.634 50 0 IFAAHM CCOC(=O)c1c[n-]nc1S(=O)(=O)N1C[C@@H](C)Oc2cc(C)c(Br)cc21 ZINC000079047480 569323279 /nfs/dbraw/zinc/32/32/79/569323279.db2.gz XQRCRYQBVYXMCG-SNVBAGLBSA-N -1 3 444.307 2.634 50 0 IFAAHM COc1cc(CNC(=O)c2cn(Cc3cccc(F)c3)nn2)cc(Br)c1[O-] ZINC000095413019 569365360 /nfs/dbraw/zinc/36/53/60/569365360.db2.gz SSVSZOMXYXYGIV-UHFFFAOYSA-N -1 3 435.253 2.872 50 0 IFAAHM CSC[C@H]1CCN(C(=O)C2([N-]C(=O)C(F)(F)F)CCN(Cc3ccccc3)CC2)C1 ZINC000095997804 569379067 /nfs/dbraw/zinc/37/90/67/569379067.db2.gz FVRMQHIWUXSLIU-KRWDZBQOSA-N -1 3 443.535 2.911 50 0 IFAAHM COc1cc(C(c2oc(C)cc(=O)c2[O-])c2oc(C)cc(=O)c2O)cc2c1OCCO2 ZINC000096115170 569383149 /nfs/dbraw/zinc/38/31/49/569383149.db2.gz WSOHCHNODQEBKE-UHFFFAOYSA-N -1 3 428.393 2.581 50 0 IFAAHM Cc1cc(=O)c([O-])c([C@H](CC(=O)N2CCOCC2)c2ccc(OC(F)(F)F)cc2)o1 ZINC000096116678 569383833 /nfs/dbraw/zinc/38/38/33/569383833.db2.gz VPJRLWAWUHFYAG-OAHLLOKOSA-N -1 3 427.375 2.933 50 0 IFAAHM CSCC[C@@H]1NC(=O)c2cc(NC(=O)c3cc(-c4ccccn4)[n-]n3)ccc2NC1=O ZINC000096222084 569387034 /nfs/dbraw/zinc/38/70/34/569387034.db2.gz TUWSXMDFKSIGSX-INIZCTEOSA-N -1 3 436.497 2.528 50 0 IFAAHM COc1ccc([C@@H]2NC(=S)N[C@@](O)(C(F)(F)F)C2=C([O-])c2ccccc2)cc1OC ZINC000057531373 569439490 /nfs/dbraw/zinc/43/94/90/569439490.db2.gz BZYJITTWENPWEU-BXWFABGCSA-N -1 3 440.443 2.973 50 0 IFAAHM CCC[NH+]1CCN(c2ccc(C(=O)[O-])cc2[N-]S(=O)(=O)c2ccc(OC)cc2)CC1 ZINC000058009281 569444709 /nfs/dbraw/zinc/44/47/09/569444709.db2.gz CQHCPSWNPRKYIH-UHFFFAOYSA-N -1 3 433.530 2.726 50 0 IFAAHM C[C@H](Sc1nc2c(cnn2-c2cccc(Cl)c2)c(=O)[n-]1)c1nc(N)nc(N(C)C)n1 ZINC000031804989 569457510 /nfs/dbraw/zinc/45/75/10/569457510.db2.gz GIUUPJMFIKHCKX-VIFPVBQESA-N -1 3 443.924 2.861 50 0 IFAAHM Cc1noc(C)c1S(=O)(=O)[N-]C[C@@H](c1cccs1)S(=O)(=O)c1ccc(F)cc1 ZINC000038565401 569464058 /nfs/dbraw/zinc/46/40/58/569464058.db2.gz SKVBSOAZLNQDKE-INIZCTEOSA-N -1 3 444.531 2.986 50 0 IFAAHM COc1ccccc1CN1CCc2nc(SCC(=O)NC3CCCC3)[n-]c(=O)c2C1 ZINC000067291281 569467666 /nfs/dbraw/zinc/46/76/66/569467666.db2.gz GZSSMPXMLHVNDP-UHFFFAOYSA-N -1 3 428.558 2.900 50 0 IFAAHM CC(=O)[N-]C1=NN(C(C)=O)[C@]2(S1)c1cc(Br)ccc1N(CC(C)C)C2=O ZINC000008843716 569478465 /nfs/dbraw/zinc/47/84/65/569478465.db2.gz YHEJRLRWACPDST-KRWDZBQOSA-N -1 3 439.335 2.607 50 0 IFAAHM CCOc1ccccc1CN1c2ccccc2[C@@]2(SC([N-]C(C)=O)=NN2C(C)=O)C1=O ZINC000008843719 569478485 /nfs/dbraw/zinc/47/84/85/569478485.db2.gz OBLPHFXFPBSWCN-JOCHJYFZSA-N -1 3 438.509 2.787 50 0 IFAAHM CC(=O)[N-]C1=NN(C(C)=O)[C@]2(S1)c1cccc(C)c1N(CCOc1ccccc1)C2=O ZINC000008843752 569478569 /nfs/dbraw/zinc/47/85/69/569478569.db2.gz WWLGUTRLXGRADC-QFIPXVFZSA-N -1 3 438.509 2.576 50 0 IFAAHM Cc1noc(C)c1S(=O)(=O)[N-][C@H](CN1CCCC1=O)c1cccc(C(F)(F)F)c1 ZINC000040105680 569488288 /nfs/dbraw/zinc/48/82/88/569488288.db2.gz ZATRXEIVFJODQG-OAHLLOKOSA-N -1 3 431.436 2.952 50 0 IFAAHM CC(=O)N1CCc2cc(Br)c(S(=O)(=O)[N-]Cc3ccc(F)cc3)cc21 ZINC000040450166 569506247 /nfs/dbraw/zinc/50/62/47/569506247.db2.gz NDPYTRJXRULOTO-UHFFFAOYSA-N -1 3 427.295 2.976 50 0 IFAAHM C[C@@H](OC(=O)Cn1[n-]c(=O)c2ccccc2c1=O)C(=O)Nc1cc(Cl)cc(Cl)c1 ZINC000009032354 569497183 /nfs/dbraw/zinc/49/71/83/569497183.db2.gz IDVNBKUBLSCQIR-SNVBAGLBSA-N -1 3 436.251 2.979 50 0 IFAAHM O=C([N-]c1nnc(-c2ccccc2)o1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 ZINC000009219057 569512428 /nfs/dbraw/zinc/51/24/28/569512428.db2.gz HINDLKPLAYSOLM-UHFFFAOYSA-N -1 3 448.888 2.663 50 0 IFAAHM CCOc1ccc(CNC(=O)[C@@H]([N-]S(=O)(=O)c2cccs2)C(C)C)cc1OC ZINC000009528454 569544745 /nfs/dbraw/zinc/54/47/45/569544745.db2.gz HODVDFBYSAHEIP-SFHVURJKSA-N -1 3 426.560 2.775 50 0 IFAAHM O=C(NCc1nnc2ccccn21)c1cccc(S(=O)(=O)[N-]c2ccccc2F)c1 ZINC000009604993 569551924 /nfs/dbraw/zinc/55/19/24/569551924.db2.gz TZIRYYOVJPAWME-UHFFFAOYSA-N -1 3 425.445 2.599 50 0 IFAAHM CCn1c(CCC(N)=O)nnc1SCc1nc(=O)c2c(-c3ccco3)csc2[n-]1 ZINC000009683428 569560331 /nfs/dbraw/zinc/56/03/31/569560331.db2.gz CFVYLMSERQABAA-UHFFFAOYSA-N -1 3 430.515 2.566 50 0 IFAAHM O=C(NC1CCCC1)[C@H](Cc1ccccc1)[N-]S(=O)(=O)c1cccc2nsnc21 ZINC000009692403 569561074 /nfs/dbraw/zinc/56/10/74/569561074.db2.gz OCJAZCYUVBVNMH-KRWDZBQOSA-N -1 3 430.555 2.640 50 0 IFAAHM C[C@@H](SCc1nc(=O)c2c(-c3ccccc3)csc2[n-]1)C(=O)NCC(=O)NC1CC1 ZINC000010087602 569577687 /nfs/dbraw/zinc/57/76/87/569577687.db2.gz PQXXYOWABZAYFN-GFCCVEGCSA-N -1 3 442.566 2.668 50 0 IFAAHM O=C(c1ccoc1)N1CCC(C[N-]S(=O)(=O)c2ccc(Br)s2)CC1 ZINC000077099739 569585250 /nfs/dbraw/zinc/58/52/50/569585250.db2.gz QYNXBRSHMJOOPD-UHFFFAOYSA-N -1 3 433.349 2.934 50 0 IFAAHM O=c1cc(CSc2ccccn2)nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)[n-]1 ZINC000013611328 132351817 /nfs/dbraw/zinc/35/18/17/132351817.db2.gz RZZWHLIQDUFHKP-UHFFFAOYSA-N -1 3 437.525 2.508 50 0 IFAAHM CN(C)[C@H](C[N-]S(=O)(=O)c1ccc(Br)s1)c1ccc2c(c1)OCO2 ZINC000012196908 522088038 /nfs/dbraw/zinc/08/80/38/522088038.db2.gz LTWQBFTUCUMLAG-LLVKDONJSA-N -1 3 433.349 2.821 50 0 IFAAHM CCc1nc2sc([C@@H](c3ccc(OC)cc3)N3CCC4(CC3)OCCO4)c([O-])n2n1 ZINC000022854134 522533554 /nfs/dbraw/zinc/53/35/54/522533554.db2.gz FLWBPKPBJWNGPN-QGZVFWFLSA-N -1 3 430.530 2.996 50 0 IFAAHM CN(C)C(=O)CN1CCN(Cc2nc(=O)c3c(-c4ccccc4Cl)csc3[n-]2)CC1 ZINC000032543198 523987710 /nfs/dbraw/zinc/98/77/10/523987710.db2.gz FFMYSHBCPYTUHG-UHFFFAOYSA-N -1 3 445.976 2.511 50 0 IFAAHM Cc1ccc(CC[N-]S(=O)(=O)c2ccc(CN3C(=O)c4cccnc4C3=O)s2)cc1 ZINC000020935737 524336170 /nfs/dbraw/zinc/33/61/70/524336170.db2.gz SHRYOWFAJSNLOF-UHFFFAOYSA-N -1 3 441.534 2.769 50 0 IFAAHM Cc1cccc(NC(=O)CN2C(=O)N/C(=C/c3cc(Br)ccc3[O-])C2=O)c1 ZINC000009310867 524589290 /nfs/dbraw/zinc/58/92/90/524589290.db2.gz QFEIJTQVWRBTQG-OQLLNIDSSA-N -1 3 430.258 2.995 50 0 IFAAHM COc1ccc([C@@H](CC(=O)N2CCC(C(=O)Nc3ccccc3[O-])CC2)NC(C)=O)cc1 ZINC000012817213 525169584 /nfs/dbraw/zinc/16/95/84/525169584.db2.gz GNPLXZVMKYGCMI-OAQYLSRUSA-N -1 3 439.512 2.845 50 0 IFAAHM Cc1ccc([N-]S(=O)(=O)c2ccc(C)c(C(=O)NCC(C)(C)N3CCOCC3)c2)cc1 ZINC000012604524 525297855 /nfs/dbraw/zinc/29/78/55/525297855.db2.gz WNLXVQLNXQBEKA-UHFFFAOYSA-N -1 3 445.585 2.945 50 0 IFAAHM Cc1ccc([O-])c(C(=O)N2CCC(C(=O)N3CCC(NC(=O)c4ccccc4)CC3)CC2)c1 ZINC000040088587 525333364 /nfs/dbraw/zinc/33/33/64/525333364.db2.gz REHQMXLHJSWQDW-UHFFFAOYSA-N -1 3 449.551 2.974 50 0 IFAAHM COc1ccc2[nH]c3c(c2c1)CCN[C@@H]3c1c(=O)[nH]c(=O)n([C@@H](C)c2ccccc2)c1[O-] ZINC000020757510 525482631 /nfs/dbraw/zinc/48/26/31/525482631.db2.gz CXGJFWDEGVAWEI-YEJXKQKISA-N -1 3 432.480 2.577 50 0 IFAAHM C[C@H]([N-]S(=O)(=O)c1ccccc1F)C(=O)Nc1nc(CN2CCCCC2)cs1 ZINC000022290453 525510492 /nfs/dbraw/zinc/51/04/92/525510492.db2.gz YDQNAIDKMNANIK-ZDUSSCGKSA-N -1 3 426.539 2.574 50 0 IFAAHM C[C@H](OC(=O)c1cc(Cl)c2c(c1)OCCO2)C(=O)c1ccc([N-]S(C)(=O)=O)cc1 ZINC000023265997 525888630 /nfs/dbraw/zinc/88/86/30/525888630.db2.gz HGCCKFMWZCJKCO-NSHDSACASA-N -1 3 439.873 2.911 50 0 IFAAHM Cc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCO4)nc3c2nc[n-]c3=O)cc1 ZINC000012462127 525898948 /nfs/dbraw/zinc/89/89/48/525898948.db2.gz PPORIJJCLRARQT-UHFFFAOYSA-N -1 3 435.465 2.877 50 0 biogenic,in-vitro IFAAHM C[C@@H](Sc1nc(C2CC2)nc2c1c(=O)[n-]c(=O)n2C1CC1)C(=O)NCC1CCCCC1 ZINC000012924565 526000909 /nfs/dbraw/zinc/00/09/09/526000909.db2.gz XNAGRWJWPXRLED-GFCCVEGCSA-N -1 3 443.573 2.869 50 0 IFAAHM C[C@H](c1nc(=O)c2c(-c3ccccc3)csc2[n-]1)N1CCN(CC(=O)NC2CC2)CC1 ZINC000022912565 526183487 /nfs/dbraw/zinc/18/34/87/526183487.db2.gz OKXGEDLHIZMZOB-OAHLLOKOSA-N -1 3 437.569 2.609 50 0 IFAAHM O=C(Nc1ncccc1[O-])[C@@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 ZINC000012752574 527522194 /nfs/dbraw/zinc/52/21/94/527522194.db2.gz NUHGTQCODTURTC-GFCCVEGCSA-N -1 3 440.319 2.589 50 0 IFAAHM Cc1ccc(N2C(=O)N[C@]([N-]S(=O)(=O)c3ccccc3)(C(F)(F)F)C2=O)cc1C ZINC000002863456 555846017 /nfs/dbraw/zinc/84/60/17/555846017.db2.gz WWZCWZZPUWPPRN-QGZVFWFLSA-N -1 3 427.404 2.801 50 0 IFAAHM Cc1ccc(N2C(=O)N[C@@]([N-]S(=O)(=O)c3ccccc3)(C(F)(F)F)C2=O)cc1C ZINC000002863457 555846129 /nfs/dbraw/zinc/84/61/29/555846129.db2.gz WWZCWZZPUWPPRN-KRWDZBQOSA-N -1 3 427.404 2.801 50 0 IFAAHM C[C@@H](OC(=O)c1ccc(CN2CCCC2=O)cc1)C(=O)c1ccc([N-]S(C)(=O)=O)cc1 ZINC000008746708 556210089 /nfs/dbraw/zinc/21/00/89/556210089.db2.gz BAZIUQNZHNDTOO-OAHLLOKOSA-N -1 3 444.509 2.609 50 0 IFAAHM O=C(COC(=O)[C@@H]1CC(=O)N([N-]C(=O)c2ccc(Cl)cc2Cl)C1)c1ccccc1 ZINC000008927426 556234738 /nfs/dbraw/zinc/23/47/38/556234738.db2.gz HRDPIVUBJLTKPP-CYBMUJFWSA-N -1 3 435.263 2.913 50 0 IFAAHM O=C(COC(=O)[C@@H]1CC(=O)N([N-]C(=O)c2ccccc2Cl)C1)c1ccc(Cl)cc1 ZINC000008927440 556234786 /nfs/dbraw/zinc/23/47/86/556234786.db2.gz JNHPKHPSBNXSAZ-CYBMUJFWSA-N -1 3 435.263 2.913 50 0 IFAAHM COc1ccc(-c2noc(CN3CCN(Cc4nc5ccsc5c(=O)[n-]4)CC3)n2)cc1 ZINC000097527641 556237097 /nfs/dbraw/zinc/23/70/97/556237097.db2.gz HGNFAJQDPCSHSV-UHFFFAOYSA-N -1 3 438.513 2.773 50 0 IFAAHM CC(C)[C@@H]([N-]S(=O)(=O)c1ccccc1F)C(=O)N(C)CCOc1ccc(F)cc1 ZINC000032788796 556350767 /nfs/dbraw/zinc/35/07/67/556350767.db2.gz DMZUCQKPYUWHBI-LJQANCHMSA-N -1 3 426.485 2.805 50 0 IFAAHM C[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]C2CC2)c1)c1ccc(-n2cncn2)cc1 ZINC000014014834 556355543 /nfs/dbraw/zinc/35/55/43/556355543.db2.gz UHOIVKXMWKCWBO-CYBMUJFWSA-N -1 3 445.932 2.852 50 0 IFAAHM O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccc(-c2nnn[n-]2)cc1 ZINC000014183830 556383648 /nfs/dbraw/zinc/38/36/48/556383648.db2.gz HWPUQCMRMYBSJK-UHFFFAOYSA-N -1 3 426.502 2.684 50 0 IFAAHM O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccc(-c2nn[n-]n2)cc1 ZINC000014183830 556383650 /nfs/dbraw/zinc/38/36/50/556383650.db2.gz HWPUQCMRMYBSJK-UHFFFAOYSA-N -1 3 426.502 2.684 50 0 IFAAHM COc1ccc(CN2C(=O)[C@]3(SC([N-]C(C)=O)=NN3C(C)=O)c3cccc(C)c32)cc1 ZINC000032594501 556407744 /nfs/dbraw/zinc/40/77/44/556407744.db2.gz DETHNYJJZMZASW-JOCHJYFZSA-N -1 3 438.509 2.706 50 0 IFAAHM 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MCMQROORYQHURG-UHFFFAOYSA-N -1 3 430.979 2.857 50 0 IFAAHM CCOC(=O)C[C@@H](c1cccc(OCc2ccccn2)c1)c1oc(CO)cc(=O)c1[O-] ZINC000072400999 556799821 /nfs/dbraw/zinc/79/98/21/556799821.db2.gz ALYQIMDVNOAMFC-IBGZPJMESA-N -1 3 425.437 2.897 50 0 IFAAHM CCCCN(C)C(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1N1CCNCC1 ZINC000033121100 556862785 /nfs/dbraw/zinc/86/27/85/556862785.db2.gz OYEACNFTHUAZCG-UHFFFAOYSA-N -1 3 436.603 2.831 50 0 IFAAHM COc1ccc(NC(=O)N2CCC([N-]S(=O)(=O)c3ccc(F)c(F)c3)CC2)cc1 ZINC000033122667 556863671 /nfs/dbraw/zinc/86/36/71/556863671.db2.gz JVCIOBVMIZDCTE-UHFFFAOYSA-N -1 3 425.457 2.948 50 0 IFAAHM COc1cc(C(=O)[N-]c2nnc([C@@H]3CC(=O)N(c4ccccc4)C3)o2)cc(OC)c1OC ZINC000033169827 556885039 /nfs/dbraw/zinc/88/50/39/556885039.db2.gz OVPRJYCSFNAATO-CQSZACIVSA-N -1 3 438.440 2.868 50 0 IFAAHM O=c1cc(CN2CCc3ccccc3C2)nc(N2CCN(Cc3ccc(F)cc3)CC2)[n-]1 ZINC000035926935 556894616 /nfs/dbraw/zinc/89/46/16/556894616.db2.gz SVVCWJRDYGWTKA-UHFFFAOYSA-N -1 3 433.531 2.790 50 0 IFAAHM CN(C)S(=O)(=O)c1ccc(C[N-]S(=O)(=O)c2cc(Cl)cc(Cl)c2)s1 ZINC000010678667 556999603 /nfs/dbraw/zinc/99/96/03/556999603.db2.gz FZQPVOFJYGDDRJ-UHFFFAOYSA-N -1 3 429.372 2.784 50 0 IFAAHM O=S(=O)([N-]C1CCN(S(=O)(=O)c2ccc(Cl)cc2F)CC1)c1cccs1 ZINC000010680308 557000671 /nfs/dbraw/zinc/00/06/71/557000671.db2.gz ZXXHIFQRLQVMSY-UHFFFAOYSA-N -1 3 438.955 2.672 50 0 IFAAHM COc1ccc(C(=O)N2CCN(S(=O)(=O)c3cccc(Cl)c3Cl)CC2)c([O-])c1 ZINC000017188025 557035272 /nfs/dbraw/zinc/03/52/72/557035272.db2.gz XZIHEZPKLIPXLH-UHFFFAOYSA-N -1 3 445.324 2.854 50 0 IFAAHM CCOc1ccc([N-]S(=O)(=O)c2ccc3c(c2)N(Cc2noc(C)n2)C(=O)CO3)cc1 ZINC000046145512 557043732 /nfs/dbraw/zinc/04/37/32/557043732.db2.gz QIPGPTQOYCNSQQ-UHFFFAOYSA-N -1 3 444.469 2.503 50 0 IFAAHM C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)[N-]c3nnc(C(F)F)s3)cc2)C[C@@H](C)O1 ZINC000048361817 557073297 /nfs/dbraw/zinc/07/32/97/557073297.db2.gz PXOIKHNYSZSKKA-NXEZZACHSA-N -1 3 432.474 2.526 50 0 IFAAHM CC(=O)[N-]C1=NN(C(C)=O)[C@]2(S1)c1cc(F)ccc1N(CCc1ccccc1)C2=O 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ABRYDOSFOASSTA-UHFFFAOYSA-N -1 3 443.573 2.931 50 0 IFAAHM COc1ccc(-n2c(=O)c3cn[n-]c3nc2SCC(=O)Nc2nccs2)cc1Cl ZINC000051316646 557465059 /nfs/dbraw/zinc/46/50/59/557465059.db2.gz KOSQNXHZEUQTNZ-UHFFFAOYSA-N -1 3 448.917 2.958 50 0 IFAAHM COc1ccc(-n2c(=O)c3c[n-]nc3nc2SCC(=O)Nc2nccs2)cc1Cl ZINC000051316646 557465063 /nfs/dbraw/zinc/46/50/63/557465063.db2.gz KOSQNXHZEUQTNZ-UHFFFAOYSA-N -1 3 448.917 2.958 50 0 IFAAHM COc1ccc([C@H]2[C@@H](S(=O)(=O)[N-]CC3CC3)CON2C)cc1OCc1ccccc1 ZINC000106610848 557530409 /nfs/dbraw/zinc/53/04/09/557530409.db2.gz CQFZEABZDVSLNV-VXKWHMMOSA-N -1 3 432.542 2.890 50 0 IFAAHM CCOC(=O)CSc1nc2nc3c(c([O-])c2c(=O)n1-c1ccccc1)COC(C)(C)C3 ZINC000106799175 557532651 /nfs/dbraw/zinc/53/26/51/557532651.db2.gz SJPWUCXWNLWUFH-UHFFFAOYSA-N -1 3 441.509 2.993 50 0 IFAAHM CCOC(=O)CSc1nc2[n-]c3c(c(=O)c2c(=O)n1-c1ccccc1)COC(C)(C)C3 ZINC000106799175 557532652 /nfs/dbraw/zinc/53/26/52/557532652.db2.gz SJPWUCXWNLWUFH-UHFFFAOYSA-N -1 3 441.509 2.993 50 0 IFAAHM Cn1[n-]c(=O)c2c1nc(C1CC1)cc2C(=O)Nc1ccc(Cl)c(CN2CCOCC2)c1 ZINC000225490342 557729220 /nfs/dbraw/zinc/72/92/20/557729220.db2.gz PGTXHTARFHGQJG-UHFFFAOYSA-N -1 3 441.919 2.877 50 0 IFAAHM COc1ccc(CNC(=O)[C@@H](CCSC)[N-]S(=O)(=O)c2ccccc2F)cc1 ZINC000003340720 562934456 /nfs/dbraw/zinc/93/44/56/562934456.db2.gz DYRKKPQWIITCRN-QGZVFWFLSA-N -1 3 426.535 2.551 50 0 IFAAHM CC1CCN(S(=O)(=O)c2ccc(C(=O)[N-]c3nnc(-c4ccccn4)o3)cc2)CC1 ZINC000009428040 562970484 /nfs/dbraw/zinc/97/04/84/562970484.db2.gz HWWASTCPVFESFO-UHFFFAOYSA-N -1 3 427.486 2.805 50 0 IFAAHM CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2ccc([O-])cc2)c1 ZINC000009562054 562973307 /nfs/dbraw/zinc/97/33/07/562973307.db2.gz XPXSZFCAKFNYGX-UHFFFAOYSA-N -1 3 440.905 2.872 50 0 IFAAHM CC(C)[C@H]([N-]S(=O)(=O)c1cccc2nsnc21)C(=O)NCc1ccccc1Cl ZINC000019077866 568638153 /nfs/dbraw/zinc/63/81/53/568638153.db2.gz KJXMYPQVNLIMFH-INIZCTEOSA-N -1 3 438.962 2.964 50 0 IFAAHM CCOC(=O)c1sc2ncnc(N3CCN(C(=O)c4ccc([O-])cc4)CC3)c2c1C ZINC000084795600 568801455 /nfs/dbraw/zinc/80/14/55/568801455.db2.gz AVCOTYTUVBQNOQ-UHFFFAOYSA-N -1 3 426.498 2.844 50 0 IFAAHM O=C1c2cccnc2C(=O)N1Cc1ccc(S(=O)(=O)[N-]CCCc2ccccc2)s1 ZINC000015720730 568811562 /nfs/dbraw/zinc/81/15/62/568811562.db2.gz CDKOXEPZZCTICE-UHFFFAOYSA-N -1 3 441.534 2.850 50 0 IFAAHM C[C@@H](OC(=O)c1cccc([N-]S(C)(=O)=O)c1)C(=O)Nc1ncc(Cl)cc1Cl ZINC000006144362 568845993 /nfs/dbraw/zinc/84/59/93/568845993.db2.gz YPCKKXIXFOIBBD-SECBINFHSA-N -1 3 432.285 2.944 50 0 IFAAHM COc1ccc([C@@H]2NC(=S)N[C@](O)(C(F)(F)F)C2=C([O-])c2ccccc2)cc1OC ZINC000245245210 568913298 /nfs/dbraw/zinc/91/32/98/568913298.db2.gz BZYJITTWENPWEU-JTDSTZFVSA-N -1 3 440.443 2.973 50 0 IFAAHM CCc1ccc([N-]S(=O)(=O)c2ccc3c(c2)N(Cc2noc(C)n2)C(=O)CO3)cc1 ZINC000064450573 568928570 /nfs/dbraw/zinc/92/85/70/568928570.db2.gz XWDSHFRIPITGPG-UHFFFAOYSA-N -1 3 428.470 2.667 50 0 IFAAHM CCc1nc(CN2C(=O)COc3ccc(S(=O)(=O)[N-]c4ccccc4C)cc32)no1 ZINC000064450664 568928780 /nfs/dbraw/zinc/92/87/80/568928780.db2.gz DGQWTSZZEUCVCN-UHFFFAOYSA-N -1 3 428.470 2.667 50 0 IFAAHM CCN(Cc1nc(=O)c2c(C)c(C(=O)OC(C)C)sc2[n-]1)C[C@H](O)COC(C)(C)C ZINC000036206851 568972926 /nfs/dbraw/zinc/97/29/26/568972926.db2.gz QFCSQPTXOXWZDS-AWEZNQCLSA-N -1 3 439.578 2.856 50 0 IFAAHM O=C(C1CCC1)N1CCc2sc(S(=O)(=O)[N-]Cc3ccc4c(c3)OCO4)cc2C1 ZINC000065196274 569115715 /nfs/dbraw/zinc/11/57/15/569115715.db2.gz OGZHIOQOVBRKLV-UHFFFAOYSA-N -1 3 434.539 2.640 50 0 IFAAHM Cc1ccc(-c2noc(C(=O)[N-]c3ccccn3)n2)cc1S(=O)(=O)N1CCCCC1 ZINC000065318793 569134378 /nfs/dbraw/zinc/13/43/78/569134378.db2.gz IBHDXWRJIUEPKC-UHFFFAOYSA-N -1 3 427.486 2.867 50 0 IFAAHM COC(=O)c1sccc1S(=O)(=O)[N-]C[C@@](O)(c1ccsc1)c1cccs1 ZINC000240122520 569140726 /nfs/dbraw/zinc/14/07/26/569140726.db2.gz WBGJNMCKNHGROJ-MRXNPFEDSA-N -1 3 429.566 2.872 50 0 IFAAHM O=C(CCn1[n-]c(=O)c2ccccc2c1=O)Nc1cccc2c1CN(c1ccccn1)C2 ZINC000089866501 569166379 /nfs/dbraw/zinc/16/63/79/569166379.db2.gz BJSVIKVVMIZLES-UHFFFAOYSA-N -1 3 427.464 2.634 50 0 IFAAHM COc1cccc(-n2c(Cc3cc(=O)[n-]c(=O)[nH]3)nnc2SCc2cccc(F)c2)c1 ZINC000016960680 569168207 /nfs/dbraw/zinc/16/82/07/569168207.db2.gz RJXFSESNMLYCJL-UHFFFAOYSA-N -1 3 439.472 2.675 50 0 IFAAHM COc1ccc2[nH]c3c(c2c1)CCN[C@@H]3c1c([O-])[nH]c(=O)n(-c2ccc(C)cc2C)c1=O ZINC000017015470 569170945 /nfs/dbraw/zinc/17/09/45/569170945.db2.gz OVAWTBPTWMJYQS-OAQYLSRUSA-N -1 3 432.480 2.573 50 0 IFAAHM COc1ccc2[nH]c3c(c2c1)CCN[C@@H]3c1c(=O)[nH]c(=O)n(-c2ccc(C)cc2C)c1[O-] ZINC000017015470 569170946 /nfs/dbraw/zinc/17/09/46/569170946.db2.gz OVAWTBPTWMJYQS-OAQYLSRUSA-N -1 3 432.480 2.573 50 0 IFAAHM COc1ccc(-n2c(Cc3cc(=O)[n-]c(=O)[nH]3)nnc2SCc2ccccc2C)cc1 ZINC000017135911 569174506 /nfs/dbraw/zinc/17/45/06/569174506.db2.gz JTUOFGFZVBAIKD-UHFFFAOYSA-N -1 3 435.509 2.844 50 0 IFAAHM COc1cccc(-n2c(Cc3cc(=O)[n-]c(=O)[nH]3)nnc2SCc2ccccc2C)c1 ZINC000017135912 569174510 /nfs/dbraw/zinc/17/45/10/569174510.db2.gz HDQAZQHMBKVXFT-UHFFFAOYSA-N -1 3 435.509 2.844 50 0 IFAAHM O=c1[nH]c(=O)n(-c2cccc(C(F)(F)F)c2)c([O-])c1[C@H]1NCCc2c3ccccc3[nH]c21 ZINC000002134928 569185373 /nfs/dbraw/zinc/18/53/73/569185373.db2.gz IOMGYLGNCSOTCA-GOSISDBHSA-N -1 3 442.397 2.967 50 0 IFAAHM C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)[N-]c3nnc(-c4cccs4)o3)cc2)C[C@H](C)O1 ZINC000002456917 569314147 /nfs/dbraw/zinc/31/41/47/569314147.db2.gz QFALVAPNWLUXLE-STQMWFEESA-N -1 3 448.526 2.848 50 0 IFAAHM CN(C)C(=O)c1cccc([N-]S(=O)(=O)[C@@H]2CCN(C(=O)OCc3ccccc3)C2)c1 ZINC000328595995 569317868 /nfs/dbraw/zinc/31/78/68/569317868.db2.gz MRACSAZTDIRMRW-LJQANCHMSA-N -1 3 431.514 2.541 50 0 IFAAHM Cc1ccc(CCNC(=O)[C@H]([N-]S(=O)(=O)c2cccc3nsnc32)C(C)C)cc1 ZINC000020280935 569358728 /nfs/dbraw/zinc/35/87/28/569358728.db2.gz QBVFSPHGHWXING-GOSISDBHSA-N -1 3 432.571 2.662 50 0 IFAAHM Cc1ccc(F)cc1S(=O)(=O)[N-]c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl ZINC000095995727 569378623 /nfs/dbraw/zinc/37/86/23/569378623.db2.gz IFHXVCKRFWZZPK-UHFFFAOYSA-N -1 3 448.925 2.609 50 0 IFAAHM COc1ccc2[nH]c(=O)c([C@H]3SCC(=O)Nc4c3c(=O)[n-]n4C3CCOCC3)cc2c1 ZINC000096118093 569384481 /nfs/dbraw/zinc/38/44/81/569384481.db2.gz GVGHGSHMCIZLLA-GOSISDBHSA-N -1 3 442.497 2.565 50 0 IFAAHM CCCCC(=O)Nc1cc(C(=O)[O-])ccc1N1CCC(C(N)=O)(N2CCCCC2)CC1 ZINC000096399358 569400086 /nfs/dbraw/zinc/40/00/86/569400086.db2.gz XETPGSUXZJBMNH-UHFFFAOYSA-N -1 3 430.549 2.824 50 0 IFAAHM O=C(CCc1cc(Br)ccc1OC(F)F)N1CC[C@@H](n2c([O-])coc2=O)C1 ZINC000225701280 569407334 /nfs/dbraw/zinc/40/73/34/569407334.db2.gz WJJJCHQRBGDALX-GFCCVEGCSA-N -1 3 447.232 2.563 50 0 IFAAHM O=C(CCc1cc(Br)ccc1OC(F)F)N1CC[C@H](n2c([O-])coc2=O)C1 ZINC000225701255 569407357 /nfs/dbraw/zinc/40/73/57/569407357.db2.gz WJJJCHQRBGDALX-LBPRGKRZSA-N -1 3 447.232 2.563 50 0 IFAAHM CCCN(CC(=O)NC(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C)Cc1nc2ccsc2c(=O)[n-]1 ZINC000057940770 569443181 /nfs/dbraw/zinc/44/31/81/569443181.db2.gz XLJQXOVDFNNFNI-SOUVJXGZSA-N -1 3 433.578 2.847 50 0 IFAAHM COc1c(C)cnc(CN2CCN([C@@H](C(=O)[O-])c3c[nH]c4ccc(CO)cc43)CC2)c1C 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IFAAHM COc1ccccc1CNC(=O)CSc1nc2c(cnn2-c2cccc(C)c2)c(=O)[n-]1 ZINC000009595019 569550720 /nfs/dbraw/zinc/55/07/20/569550720.db2.gz QTILDULVAFJZNU-UHFFFAOYSA-N -1 3 435.509 2.834 50 0 IFAAHM CCS(=O)(=O)c1ccc(-c2ccc([N-]S(=O)(=O)CCc3ccccc3)cc2)nn1 ZINC000009650662 569556597 /nfs/dbraw/zinc/55/65/97/569556597.db2.gz FBIUKIFWIKRPEP-UHFFFAOYSA-N -1 3 431.539 2.922 50 0 IFAAHM CCOC(=O)CN1C(=O)S/C(=C/c2ccc([O-])c(I)c2)C1=O ZINC000009762282 569566413 /nfs/dbraw/zinc/56/64/13/569566413.db2.gz PMRUOXWBOVSSJL-IZZDOVSWSA-N -1 3 433.223 2.596 50 0 IFAAHM Cc1ccc(-n2ncc3c2nc(SCC(=O)NCc2ccc4c(c2)OCO4)[n-]c3=O)cc1 ZINC000009712349 569562236 /nfs/dbraw/zinc/56/22/36/569562236.db2.gz SCQSVJHVGOYIIT-UHFFFAOYSA-N -1 3 449.492 2.554 50 0 IFAAHM CC(C)S(=O)(=O)c1cccc(-c2nnc([N-]C(=O)c3ccccc3S(C)(=O)=O)o2)c1 ZINC000009815043 569569164 /nfs/dbraw/zinc/56/91/64/569569164.db2.gz XBGUBZXPRRPKCR-UHFFFAOYSA-N -1 3 449.510 2.575 50 0 IFAAHM CCOc1ccc(-c2ccc(=O)n(CC[N-]S(=O)(=O)c3ccc(F)cc3F)n2)cc1 ZINC000009844809 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3 444.893 2.892 50 0 IFAAHM CC(=O)[N-]C1=NN(C(C)=O)[C@@H](c2cc(C)ccc2OS(=O)(=O)c2ccccc2)S1 ZINC000020896317 519643144 /nfs/dbraw/zinc/64/31/44/519643144.db2.gz IEQQXNNZWAQLLM-GOSISDBHSA-N -1 3 433.511 2.764 50 0 IFAAHM CC(C)CCNC(=O)c1cnc2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc2c1[O-] ZINC000020753950 519662007 /nfs/dbraw/zinc/66/20/07/519662007.db2.gz MKZMWQMSVKBEKU-HOTGVXAUSA-N -1 3 433.574 2.971 50 0 IFAAHM CCOc1ccc(-n2nnnc2C[N-]S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1 ZINC000012180687 520842265 /nfs/dbraw/zinc/84/22/65/520842265.db2.gz METXFTNAENNYAY-UHFFFAOYSA-N -1 3 427.408 2.558 50 0 IFAAHM CCCCn1c(=O)[n-]nc1SCC(=O)NCC1(c2ccc3c(c2)OCCO3)CCCC1 ZINC000012889128 521355697 /nfs/dbraw/zinc/35/56/97/521355697.db2.gz ZGFTUTOFYNMHBJ-UHFFFAOYSA-N -1 3 446.573 2.863 50 0 IFAAHM CCCN(CCC)S(=O)(=O)c1ccc(C(=O)[N-]c2nnc(-c3cc(C)n(C)n3)o2)cc1 ZINC000012443016 521650404 /nfs/dbraw/zinc/65/04/04/521650404.db2.gz UMFGLWOEJDHYCP-UHFFFAOYSA-N -1 3 446.533 2.842 50 0 IFAAHM CCN1CCN(c2ccccc2[N-]S(=O)(=O)c2ccc(N3CCCC3=O)cc2)CC1 ZINC000022287392 521700008 /nfs/dbraw/zinc/70/00/08/521700008.db2.gz LTKCTFJSAYUHGU-UHFFFAOYSA-N -1 3 428.558 2.756 50 0 IFAAHM COc1cc(C(=O)[N-]c2nnc([C@H]3CC(=O)N(c4ccccc4)C3)o2)cc(OC)c1OC ZINC000033169826 522167049 /nfs/dbraw/zinc/16/70/49/522167049.db2.gz OVPRJYCSFNAATO-AWEZNQCLSA-N -1 3 438.440 2.868 50 0 IFAAHM CC[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2cccc3c2C(=O)[N-]C3=O)cc1 ZINC000012378219 523029345 /nfs/dbraw/zinc/02/93/45/523029345.db2.gz HCFCAOHUYQIYTQ-HNNXBMFYSA-N -1 3 441.509 2.776 50 0 IFAAHM CN(Cc1ccccc1)Cc1cc(=O)[n-]c(N2CCN(C(=O)c3ccc(F)cc3)CC2)n1 ZINC000035926478 523347425 /nfs/dbraw/zinc/34/74/25/523347425.db2.gz UPWDHFYELJDSSS-UHFFFAOYSA-N -1 3 435.503 2.503 50 0 IFAAHM COc1ccccc1CNC(=O)CSc1nc2c(cnn2-c2ccc(C)cc2)c(=O)[n-]1 ZINC000012675678 524465668 /nfs/dbraw/zinc/46/56/68/524465668.db2.gz GDJZZQSWJVLCPF-UHFFFAOYSA-N -1 3 435.509 2.834 50 0 IFAAHM Cc1ccc(Cn2nnc3c2nc(C2CCN(C(=O)Cc4ccsc4)CC2)[n-]c3=O)cc1 ZINC000020890084 524777252 /nfs/dbraw/zinc/77/72/52/524777252.db2.gz ORTPFGXXLJIETE-UHFFFAOYSA-N -1 3 448.552 2.882 50 0 IFAAHM COc1ccc2[nH]c3c(c2c1)CCN[C@H]3c1c([O-])[nH]c(=O)n(-c2ccc(C)c(C)c2)c1=O ZINC000020610819 525486669 /nfs/dbraw/zinc/48/66/69/525486669.db2.gz ZJURLIWOMLWONQ-NRFANRHFSA-N -1 3 432.480 2.573 50 0 IFAAHM COc1ccc2[nH]c3c(c2c1)CCN[C@H]3c1c(=O)[nH]c(=O)n(-c2ccc(C)c(C)c2)c1[O-] ZINC000020610819 525486679 /nfs/dbraw/zinc/48/66/79/525486679.db2.gz ZJURLIWOMLWONQ-NRFANRHFSA-N -1 3 432.480 2.573 50 0 IFAAHM Cc1csc(SCC(=O)N2CCC[C@@H](C[N-]S(=O)(=O)c3cccs3)C2)n1 ZINC000012759387 526398113 /nfs/dbraw/zinc/39/81/13/526398113.db2.gz ZCEYBGHROVQTMY-ZDUSSCGKSA-N -1 3 431.630 2.822 50 0 IFAAHM Cc1noc(C)c1S(=O)(=O)[N-][C@H](C)C(=O)Nc1ccc(-c2cn3ccsc3n2)cc1 ZINC000012573251 526555084 /nfs/dbraw/zinc/55/50/84/526555084.db2.gz QPABWLVOTGMAAQ-GFCCVEGCSA-N -1 3 445.526 2.973 50 0 IFAAHM O=S(=O)([N-]c1ccc(N2CCCS2(=O)=O)cc1)c1ccc(OC(F)(F)F)cc1 ZINC000012630390 527250697 /nfs/dbraw/zinc/25/06/97/527250697.db2.gz TYKYSDKAXBECRW-UHFFFAOYSA-N -1 3 436.433 2.926 50 0 IFAAHM O=C(Nc1nnc(C2CC2)s1)c1ccc(Cl)c(S(=O)(=O)[N-]C[C@H]2CCCO2)c1 ZINC000021293551 527534803 /nfs/dbraw/zinc/53/48/03/527534803.db2.gz ODDJNMQPPGKDDZ-GFCCVEGCSA-N -1 3 442.950 2.779 50 0 IFAAHM Cc1nn(C)cc1[C@@H]1Oc2ccc([O-])cc2C2=Nc3ncnn3[C@@H](c3cn(C)nc3C)C21 ZINC000017096861 527697980 /nfs/dbraw/zinc/69/79/80/527697980.db2.gz BUSDNXYLHAFKSX-SFTDATJTSA-N -1 3 430.472 2.627 50 0 IFAAHM COc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC[C@@H]2CCCO2)cc(Br)c1[O-] ZINC000000706412 555545123 /nfs/dbraw/zinc/54/51/23/555545123.db2.gz KPZLXCIQQVWELB-XHDPSFHLSA-N -1 3 441.278 2.513 50 0 IFAAHM O=C(NCc1ccc(S(=O)(=O)[N-]CCN2CCCC2)s1)c1ccc(Cl)cc1 ZINC000001025844 555604342 /nfs/dbraw/zinc/60/43/42/555604342.db2.gz UZPCHQTXULKJBZ-UHFFFAOYSA-N -1 3 427.979 2.706 50 0 IFAAHM COC(=O)c1ccc(COC(=O)C[N-]S(=O)(=O)c2cc(Cl)ccc2Cl)cc1 ZINC000001127757 555642218 /nfs/dbraw/zinc/64/22/18/555642218.db2.gz KKLSHYUENCFMOI-UHFFFAOYSA-N -1 3 432.281 2.802 50 0 IFAAHM O=C(COC(=O)c1sccc1S(=O)(=O)[N-]C1CC1)Nc1ccc(F)c(Cl)c1 ZINC000010561474 556068867 /nfs/dbraw/zinc/06/88/67/556068867.db2.gz VLNZGZOKEIUBPO-UHFFFAOYSA-N -1 3 432.882 2.777 50 0 IFAAHM COC(=O)c1c(C)nc(=O)[n-]c1SCC(=O)Nc1ccc(C)cc1Br ZINC000032747395 556316011 /nfs/dbraw/zinc/31/60/11/556316011.db2.gz LJUULJNEUXLRRO-UHFFFAOYSA-N -1 3 426.292 2.667 50 0 IFAAHM O=C(CCn1cnc2ccccc21)Nc1ccc(S(=O)(=O)[N-]CC(F)(F)F)cc1 ZINC000032781090 556346735 /nfs/dbraw/zinc/34/67/35/556346735.db2.gz APYUZXDSPVMPPC-UHFFFAOYSA-N -1 3 426.420 2.906 50 0 IFAAHM C[C@H](OC(=O)c1ccc(N2CCCC2=O)cc1)C(=O)c1ccc([N-]S(C)(=O)=O)cc1 ZINC000032672004 556414481 /nfs/dbraw/zinc/41/44/81/556414481.db2.gz TZLNAPOGZFNPON-AWEZNQCLSA-N -1 3 430.482 2.613 50 0 IFAAHM COc1cc2c(cc1OC)[C@]1(O)C(=O)c3c([O-])cc4c(c3O[C@@H]1CO2)C=CC(C)(C)O4 ZINC000014721540 556435728 /nfs/dbraw/zinc/43/57/28/556435728.db2.gz OFLCPNIRDVOOEZ-WZONZLPQSA-N -1 3 426.421 2.818 50 0 biogenic,in-vitro IFAAHM Cc1ccc(NC(=O)[C@@H](C)OC(=O)c2ccccc2SC[C@]2(C)NC(=O)[N-]C2=O)cc1 ZINC000013068693 556452606 /nfs/dbraw/zinc/45/26/06/556452606.db2.gz DJXLZGCZQZYGHL-PEBXRYMYSA-N -1 3 441.509 2.869 50 0 IFAAHM O=C(COc1ccc(Cl)cc1Cl)[N-]C1=NC2=NC(=O)C[C@@H](c3ccccc3)N2N1 ZINC000013127377 556476143 /nfs/dbraw/zinc/47/61/43/556476143.db2.gz GYBKTQANUDFVHD-AWEZNQCLSA-N -1 3 432.267 2.692 50 0 IFAAHM CCOC(=O)C[C@@H](c1cc(Br)ccc1OC)c1oc(CO)cc(=O)c1[O-] ZINC000071279378 556557308 /nfs/dbraw/zinc/55/73/08/556557308.db2.gz IMJQOZKIGAAFTA-ZDUSSCGKSA-N -1 3 427.247 2.694 50 0 IFAAHM COc1ccc(-c2nn3c(nnc3SCC(=O)Nc3ccc(F)cc3)[n-]c2=O)cc1 ZINC000015882035 556560884 /nfs/dbraw/zinc/56/08/84/556560884.db2.gz WWAZELCOPXBACR-UHFFFAOYSA-N -1 3 426.433 2.770 50 0 IFAAHM C[C@H](C(=O)Nc1cc(F)ccc1F)N1CCC([N-]S(=O)(=O)c2cccs2)CC1 ZINC000011719803 556644735 /nfs/dbraw/zinc/64/47/35/556644735.db2.gz IZEARZACYLPZOP-GFCCVEGCSA-N -1 3 429.514 2.796 50 0 IFAAHM C[C@H](C(=O)Nc1c(F)cccc1F)N1CCC([N-]S(=O)(=O)c2cccs2)CC1 ZINC000011719835 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Cc1c(NC(=O)[C@H](C)Sc2nc3sccc3c(=O)[n-]2)c(=O)n(-c2ccccc2)n1C ZINC000009314840 569522084 /nfs/dbraw/zinc/52/20/84/569522084.db2.gz MVNKTNMVNBUZFT-LBPRGKRZSA-N -1 3 441.538 2.902 50 0 IFAAHM CN(C[C@H]1COc2ccccc2O1)C(=O)c1ccc(Cl)c(S(=O)(=O)[N-]C2CC2)c1 ZINC000009336512 569523412 /nfs/dbraw/zinc/52/34/12/569523412.db2.gz XKYBYGYMXMCVOH-HNNXBMFYSA-N -1 3 436.917 2.693 50 0 IFAAHM O=C(NCCCN1CCN(c2ncccn2)CC1)c1cc(Cc2ccccc2)ccc1[O-] ZINC000070037905 569529376 /nfs/dbraw/zinc/52/93/76/569529376.db2.gz DGXJFVLQKAZISJ-UHFFFAOYSA-N -1 3 431.540 2.715 50 0 IFAAHM O=C(NCc1ccc(N2CCCC2=O)cc1)c1ccc(Cl)c(S(=O)(=O)[N-]C2CC2)c1 ZINC000009415314 569532170 /nfs/dbraw/zinc/53/21/70/569532170.db2.gz SDEHAMYVZNRKDC-UHFFFAOYSA-N -1 3 447.944 2.838 50 0 IFAAHM CCC(=O)[N-]C1=NN(C(=O)CC)[C@]2(S1)c1cc(C)ccc1N(Cc1ccncc1)C2=O ZINC000009422471 569532879 /nfs/dbraw/zinc/53/28/79/569532879.db2.gz WRZPCAAAGNIJAV-QFIPXVFZSA-N -1 3 437.525 2.872 50 0 IFAAHM CCC(=O)[N-]C1=NN(C(=O)CC)[C@@]2(S1)c1cc(C)ccc1N(Cc1ccncc1)C2=O 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