smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(NN1C(=O)/C(=C2/C(=O)Nc3ccccc32)SC1=S)c1cccs1 ZINC000409339030 231191741 /nfs/dbraw/zinc/19/17/41/231191741.db2.gz DLHXUJPHUQCFHG-QXMHVHEDSA-N 0 1 387.467 2.617 40 10 GFCBMN CN1CCN(c2ccc(CNC(=S)Nc3ccc4c(c3)OCCO4)cc2)CC1 ZINC000225776502 206075292 /nfs/dbraw/zinc/07/52/92/206075292.db2.gz WLBQEVMDFKKLIR-UHFFFAOYSA-N 0 1 398.532 2.696 40 10 GFCBMN COc1cc(/C=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)cc([N+](=O)[O-])c1O ZINC000409081984 533474341 /nfs/dbraw/zinc/47/43/41/533474341.db2.gz QTHLSIBDBDSYOO-QVASGMJFSA-N 0 1 396.446 2.689 40 10 GFCBMN CCOc1ccc(/C=C2/C(=O)NC(=S)N(c3ccccc3)C2=O)cc1OC ZINC000408865893 528368479 /nfs/dbraw/zinc/36/84/79/528368479.db2.gz FEHKJQCEWVSMAI-PTNGSMBKSA-N 0 1 382.441 2.925 40 10 GFCBMN Cc1ccc(NC(=O)COc2ccc(C=C3C(=O)NC(=O)NC3=O)cc2)cc1 ZINC000058872921 570648960 /nfs/dbraw/zinc/64/89/60/570648960.db2.gz VFUYGWDUHNBMFW-UHFFFAOYSA-N 0 1 379.372 2.602 40 10 GFCBMN N#[N+]C=C([O-])CC[C@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 ZINC000005706680 204147499 /nfs/dbraw/zinc/14/74/99/204147499.db2.gz AJPGNWNSOCYRCP-IBGZPJMESA-N 0 1 395.415 2.675 40 10 GFCBMN CCOc1cccc(N2C(=O)/C(=C\c3cccc(OC)c3O)C(=O)NC2=S)c1 ZINC000408741943 528660203 /nfs/dbraw/zinc/66/02/03/528660203.db2.gz SXUPJDRZASDEMR-GDNBJRDFSA-N 0 1 398.440 2.631 40 10 GFCBMN COc1ccc(C=C2C(=O)NC(=O)NC2=O)c(OCc2ccc(Cl)cc2)c1 ZINC000408802075 533433779 /nfs/dbraw/zinc/43/37/79/533433779.db2.gz CQHXUMYSVOHBQI-UHFFFAOYSA-N 0 1 386.791 2.677 40 10 GFCBMN O=C1NC(=O)C(=Cc2cc(Br)c(Sc3ccccc3)o2)C(=O)N1 ZINC000409003955 534785055 /nfs/dbraw/zinc/78/50/55/534785055.db2.gz WAMJKISWQAXUGH-UHFFFAOYSA-N 0 1 393.218 2.943 40 10 GFCBMN CC(=O)C(=NNc1ccc(S(N)(=O)=O)cc1)C(=O)Nc1ccc(Cl)cc1 ZINC000104124358 570298080 /nfs/dbraw/zinc/29/80/80/570298080.db2.gz QZGQOBLEGFRIGY-ANNUQZOISA-N 0 1 394.840 2.667 40 10 GFCBMN COc1cc2c(cc1/C=C1/C(=O)NC(=S)N(c3ccc(C)cc3)C1=O)OCO2 ZINC000409075125 533153057 /nfs/dbraw/zinc/15/30/57/533153057.db2.gz UUSSLUNVRUGBDH-AUWJEWJLSA-N 0 1 396.424 2.564 40 10 GFCBMN COc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)ccc1OC(C)C ZINC000409371162 533472513 /nfs/dbraw/zinc/47/25/13/533472513.db2.gz DRFYANVTHUWHHP-OQLLNIDSSA-N 0 1 384.388 2.737 40 10 GFCBMN CCOc1cccc(N2C(=O)/C(=C/c3ccc(N(C)C)cc3)C(=O)NC2=S)c1 ZINC000408739352 528658869 /nfs/dbraw/zinc/65/88/69/528658869.db2.gz BETCARGPOFFYLI-LDADJPATSA-N 0 1 395.484 2.983 40 10 GFCBMN CC(=O)n1cc(/C=C2/C(=O)NC(=O)N(Cc3ccccc3)C2=O)c2ccccc21 ZINC000000830908 570486039 /nfs/dbraw/zinc/48/60/39/570486039.db2.gz PNHSFVCMOPMIFJ-WQRHYEAKSA-N 0 1 387.395 2.963 40 10 GFCBMN CN(C)c1ccc(/C=C2\C(=O)NC(=S)N(c3ccccc3Cl)C2=O)o1 ZINC000409246831 529774895 /nfs/dbraw/zinc/77/48/95/529774895.db2.gz FBGAIWLSGURAMD-PKNBQFBNSA-N 0 1 375.837 2.830 40 10 GFCBMN COc1ccc(N2C(=O)/C(=C/c3ccc(OC)cc3C)C(=O)NC2=S)cc1 ZINC000409016063 533994676 /nfs/dbraw/zinc/99/46/76/533994676.db2.gz UHRVEKYDOZWERD-GZTJUZNOSA-N 0 1 382.441 2.844 40 10 GFCBMN C[C@@H]1Cc2cc([C@@H](O)CN3CCN(c4ccc5c(c4)OCCO5)CC3)ccc2O1 ZINC000019498031 570990282 /nfs/dbraw/zinc/99/02/82/570990282.db2.gz UZKFZIKXPUVVTQ-UZLBHIALSA-N 0 1 396.487 2.637 40 10 GFCBMN CCOC(=O)C(C[N@@H+](C)Cc1cc(Cl)cc(Cl)c1[O-])C(=O)OCC ZINC000031628982 207384106 /nfs/dbraw/zinc/38/41/06/207384106.db2.gz WRDHKCJMILJJFL-UHFFFAOYSA-N 0 1 378.252 2.873 40 10 GFCBMN COc1ccc(OC)c(/C=C2\C(=O)NC(=S)N(c3ccccc3C)C2=O)c1 ZINC000409255810 534223975 /nfs/dbraw/zinc/22/39/75/534223975.db2.gz ZSMCGBCKCLLLNM-RVDMUPIBSA-N 0 1 382.441 2.844 40 10 GFCBMN CC1CCN(c2nc3c(c(=O)[n-]2)C[N@H+](Cc2ccc(N(C)C)cc2)CC3)CC1 ZINC000012117862 570611918 /nfs/dbraw/zinc/61/19/18/570611918.db2.gz UNXGAKPHXLLBAV-UHFFFAOYSA-N 0 1 381.524 2.631 40 10 GFCBMN CC1CCN(c2nc3c(c(=O)[n-]2)C[N@@H+](Cc2ccc(N(C)C)cc2)CC3)CC1 ZINC000012117862 570611923 /nfs/dbraw/zinc/61/19/23/570611923.db2.gz UNXGAKPHXLLBAV-UHFFFAOYSA-N 0 1 381.524 2.631 40 10 GFCBMN COc1cc(/C=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)cc([N+](=O)[O-])c1O ZINC000409081980 533474531 /nfs/dbraw/zinc/47/45/31/533474531.db2.gz QTHLSIBDBDSYOO-BNDQCTAISA-N 0 1 396.446 2.689 40 10 GFCBMN CC[C@@H](Oc1ccccc1OC)C(=O)NCc1ccc(N2CCN(C)CC2)cc1 ZINC000217034136 570312288 /nfs/dbraw/zinc/31/22/88/570312288.db2.gz IBAUMUNNGIUKDJ-HXUWFJFHSA-N 0 1 397.519 2.921 40 10 GFCBMN COC(=O)c1ccccc1-n1c(C)cc(C=C2C(=O)NC(=O)N(C)C2=O)c1C ZINC000096834147 209014800 /nfs/dbraw/zinc/01/48/00/209014800.db2.gz OPJOYIXFIBQOGD-GDNBJRDFSA-N 0 1 381.388 2.813 40 10 GFCBMN COc1ccc(C=C2C(=O)NC(=O)NC2=O)c(OCc2cc(C)cc(C)c2)c1 ZINC000408893285 533433461 /nfs/dbraw/zinc/43/34/61/533433461.db2.gz DONSFZRBAHUWOT-UHFFFAOYSA-N 0 1 380.400 2.640 40 10 GFCBMN COc1ccc(C=C2C(=O)NC(=O)NC2=O)c(OCc2ccccc2Cl)c1 ZINC000408887188 533433694 /nfs/dbraw/zinc/43/36/94/533433694.db2.gz OWVCUXFCMDZWNU-UHFFFAOYSA-N 0 1 386.791 2.677 40 10 GFCBMN O=C1NC(=S)N(c2ccc(F)c(Cl)c2)C(=O)C1=CNc1ccccc1O ZINC000408550128 231057116 /nfs/dbraw/zinc/05/71/16/231057116.db2.gz DWSAITKYUQWZFT-NTMALXAHSA-N 0 1 391.811 2.928 40 10 GFCBMN CN1CCN(c2ccc(CNC(=O)c3cc([N+](=O)[O-])ccc3Cl)cc2)CC1 ZINC000216930142 536420717 /nfs/dbraw/zinc/42/07/17/536420717.db2.gz ZGCQIRSELNMFAR-UHFFFAOYSA-N 0 1 388.855 2.930 40 10 GFCBMN COc1ccc(O[C@H](C)C(=O)NCc2ccc(N3CCN(C)CC3)cc2)cc1 ZINC000216947309 570310281 /nfs/dbraw/zinc/31/02/81/570310281.db2.gz QGXQXHPRTSTEGX-QGZVFWFLSA-N 0 1 383.492 2.531 40 10 GFCBMN COc1ccc(/C=C/C(=O)NCc2ccc(N3CCN(C)CC3)cc2)cc1OC ZINC000216927136 136203216 /nfs/dbraw/zinc/20/32/16/136203216.db2.gz PWLAOOCKJLDRTP-YRNVUSSQSA-N 0 1 395.503 2.785 40 10 GFCBMN CN1CCN(c2ccc(CNS(=O)(=O)Cc3ccccc3Cl)cc2)CC1 ZINC000049740711 570665012 /nfs/dbraw/zinc/66/50/12/570665012.db2.gz FCUAVKHVPXVJDZ-UHFFFAOYSA-N 0 1 393.940 2.711 40 10 GFCBMN COc1ccc(/C=C2\C(=O)NC(=S)N(c3ccccc3C)C2=O)c(OC)c1 ZINC000409241077 231186729 /nfs/dbraw/zinc/18/67/29/231186729.db2.gz WXTSJWWJKVBWEY-XNTDXEJSSA-N 0 1 382.441 2.844 40 10 GFCBMN COc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1OCc1cccc(Cl)c1 ZINC000408797967 533718252 /nfs/dbraw/zinc/71/82/52/533718252.db2.gz HJQDXVWWSDVEPU-UHFFFAOYSA-N 0 1 386.791 2.677 40 10 GFCBMN C#CCOc1ccc(Br)cc1/C=C1/C(=O)NN(c2ccccc2)C1=O ZINC000107579458 655122643 /nfs/dbraw/zinc/12/26/43/655122643.db2.gz LAEAWOIAPDDJHV-VBKFSLOCSA-N 0 1 397.228 2.923 40 10 GFCBMN CC(=O)N1CCc2c(=O)[n-]c([C@H]3CCC[N@@H+]3Cc3cc(C)cc(C)c3O)nc2C1 ZINC000019566908 207137003 /nfs/dbraw/zinc/13/70/03/207137003.db2.gz GRYBJSYBMPVIID-LJQANCHMSA-N 0 1 396.491 2.746 40 10 GFCBMN CC(=O)N1CCc2c(=O)[n-]c([C@H]3CCC[N@H+]3Cc3cc(C)cc(C)c3O)nc2C1 ZINC000019566908 207137005 /nfs/dbraw/zinc/13/70/05/207137005.db2.gz GRYBJSYBMPVIID-LJQANCHMSA-N 0 1 396.491 2.746 40 10 GFCBMN Cn1ccnc1-c1nccnc1[C@H]1CCC[N@@H+](Cc2ccc(O)c(C(=O)[O-])c2)C1 ZINC000257222974 212005290 /nfs/dbraw/zinc/00/52/90/212005290.db2.gz DVJCBFNVISPQNN-HNNXBMFYSA-N 0 1 393.447 2.661 40 10 GFCBMN COc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c(Br)cc1O ZINC000409407159 533470057 /nfs/dbraw/zinc/47/00/57/533470057.db2.gz LKCOTNAPVVYWBL-GHXNOFRVSA-N 0 1 389.205 2.625 40 10 GFCBMN COc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1OCc1cc(C)cc(C)c1 ZINC000408894322 533717729 /nfs/dbraw/zinc/71/77/29/533717729.db2.gz HUDBZXHYHCNFEY-UHFFFAOYSA-N 0 1 380.400 2.640 40 10 GFCBMN CC(=O)N1CCc2c(=O)[n-]c([C@@H]3CCC[N@H+]3Cc3cc(C)cc(C)c3O)nc2C1 ZINC000019566905 210265469 /nfs/dbraw/zinc/26/54/69/210265469.db2.gz GRYBJSYBMPVIID-IBGZPJMESA-N 0 1 396.491 2.746 40 10 GFCBMN CC(=O)N1CCc2c(=O)[n-]c([C@@H]3CCC[N@@H+]3Cc3cc(C)cc(C)c3O)nc2C1 ZINC000019566905 210265466 /nfs/dbraw/zinc/26/54/66/210265466.db2.gz GRYBJSYBMPVIID-IBGZPJMESA-N 0 1 396.491 2.746 40 10 GFCBMN COc1ccc(N2CCN(C[C@H](O)c3ccc4c(c3)OCCCO4)CC2)cc1 ZINC000019556565 210260591 /nfs/dbraw/zinc/26/05/91/210260591.db2.gz DLORFNASKISWOR-FQEVSTJZSA-N 0 1 384.476 2.712 40 10 GFCBMN COc1cc(N2CCOCC2)ccc1CN1CCC[C@@]2(C1)CC=CCN(C)C2=O ZINC000257324769 212026837 /nfs/dbraw/zinc/02/68/37/212026837.db2.gz WQBXHCHRSQCYBB-HSZRJFAPSA-N 0 1 399.535 2.532 40 10 GFCBMN CC[C@H](Oc1ccc(OC)cc1)C(=O)NCc1ccc(N2CCN(C)CC2)cc1 ZINC000216947515 570310307 /nfs/dbraw/zinc/31/03/07/570310307.db2.gz MJOFSURBXXJPJV-QFIPXVFZSA-N 0 1 397.519 2.921 40 10 GFCBMN O=C1NC(=O)C(=Cc2ccc(Cc3ccccc3Br)cc2)C(=O)N1 ZINC000408870205 534783809 /nfs/dbraw/zinc/78/38/09/534783809.db2.gz SEHGBMSBSFBOJL-UHFFFAOYSA-N 0 1 385.217 2.789 40 10 GFCBMN O=C1NC(=O)N(Cc2ccco2)C(=O)C1=CNc1cccc(C(F)(F)F)c1 ZINC000408547088 534785391 /nfs/dbraw/zinc/78/53/91/534785391.db2.gz UCPFIROETFJWBD-JYRVWZFOSA-N 0 1 379.294 2.873 40 10 GFCBMN CN1CCN(c2ccc(CNC(=O)c3ccc([N+](=O)[O-])cc3Cl)cc2)CC1 ZINC000216930059 536421704 /nfs/dbraw/zinc/42/17/04/536421704.db2.gz NSQCTHGXSCJXFM-UHFFFAOYSA-N 0 1 388.855 2.930 40 10 GFCBMN COc1ccc(N2C(=O)/C(=C\c3ccc(OC)c(OC)c3)C(=O)NC2=S)cc1 ZINC000016216932 536659985 /nfs/dbraw/zinc/65/99/85/536659985.db2.gz MFDCLLYSTDRXNM-GDNBJRDFSA-N 0 1 398.440 2.544 40 10 GFCBMN CC[C@@H](Oc1ccc(OC)cc1)C(=O)NCc1ccc(N2CCN(C)CC2)cc1 ZINC000216947491 570310277 /nfs/dbraw/zinc/31/02/77/570310277.db2.gz MJOFSURBXXJPJV-JOCHJYFZSA-N 0 1 397.519 2.921 40 10 GFCBMN COc1cccc(O[C@@H](C)C(=O)NCc2ccc(N3CCN(C)CC3)cc2)c1 ZINC000217025060 570311487 /nfs/dbraw/zinc/31/14/87/570311487.db2.gz IBOCIVBMOPFMHM-KRWDZBQOSA-N 0 1 383.492 2.531 40 10 GFCBMN O=C1NC(=O)C(=Cc2ccccc2Cc2ccccc2Br)C(=O)N1 ZINC000408866980 534784182 /nfs/dbraw/zinc/78/41/82/534784182.db2.gz JIUUTHUYOBLOQQ-UHFFFAOYSA-N 0 1 385.217 2.789 40 10 GFCBMN CC(=O)C(=NNc1ccc(S(N)(=O)=O)cc1)C(=O)Nc1cc(C)cc(C)c1 ZINC000104124461 570297995 /nfs/dbraw/zinc/29/79/95/570297995.db2.gz CJFNPNSKOXKOQY-NFFVOIMASA-N 0 1 388.449 2.631 40 10 GFCBMN CCOc1cc2c(cc1/C=C1/C(=O)NC(=S)N(c3ccccc3)C1=O)OCO2 ZINC000409094403 528338260 /nfs/dbraw/zinc/33/82/60/528338260.db2.gz DZVQKBLNYMITIP-ZSOIEALJSA-N 0 1 396.424 2.645 40 10 GFCBMN COc1ccccc1O[C@@H](C)C(=O)NCc1ccc(N2CCN(C)CC2)cc1 ZINC000217032216 570311861 /nfs/dbraw/zinc/31/18/61/570311861.db2.gz NTDCLGSIQZABDO-KRWDZBQOSA-N 0 1 383.492 2.531 40 10 GFCBMN NC(=O)Cn1cc(C=C2C(=O)NC(=O)N(C3CCCCC3)C2=O)c2ccccc21 ZINC000033910632 570647210 /nfs/dbraw/zinc/64/72/10/570647210.db2.gz XMRVBJJYZHIGFG-MHWRWJLKSA-N 0 1 394.431 2.761 40 10 GFCBMN COc1ccc(/C=C2\C(=O)NC(=S)N(c3cccc(F)c3)C2=O)cc1OC ZINC000409019264 231147926 /nfs/dbraw/zinc/14/79/26/231147926.db2.gz ZXERGSUQKWJASZ-RIYZIHGNSA-N 0 1 386.404 2.674 40 10 GFCBMN CN(C)c1ccc(CN2CC[C@]3(CC(C(=O)Nc4cccnc4)=NO3)C2)cc1 ZINC000096226036 211321724 /nfs/dbraw/zinc/32/17/24/211321724.db2.gz FIBKOHHURWOLOI-NRFANRHFSA-N 0 1 379.464 2.507 40 10 GFCBMN CCOc1cccc(C[N@@H+]2CCc3nc(-c4ccncc4)[n-]c(=O)c3C2)c1O ZINC000072339824 211094233 /nfs/dbraw/zinc/09/42/33/211094233.db2.gz GUEUDMUDECVDLC-UHFFFAOYSA-N 0 1 378.432 2.907 40 10 GFCBMN CCOc1cccc(C[N@H+]2CCc3nc(-c4ccncc4)[n-]c(=O)c3C2)c1O ZINC000072339824 211094237 /nfs/dbraw/zinc/09/42/37/211094237.db2.gz GUEUDMUDECVDLC-UHFFFAOYSA-N 0 1 378.432 2.907 40 10 GFCBMN CC(=O)C(=NNc1ccc(S(N)(=O)=O)cc1)C(=O)Nc1cc(C)cc(C)c1 ZINC000104124466 570298061 /nfs/dbraw/zinc/29/80/61/570298061.db2.gz CJFNPNSKOXKOQY-SIUCFOQUSA-N 0 1 388.449 2.631 40 10 GFCBMN CCN(CC)c1ccc(/C=C2/C(=O)NC(=O)N(C3CCCC3)C2=O)c(OC)c1 ZINC000409205224 528293736 /nfs/dbraw/zinc/29/37/36/528293736.db2.gz AJVMAVQNXBSCEX-ATVHPVEESA-N 0 1 385.464 2.946 40 10 GFCBMN CCOc1cccc(N2C(=O)/C(=C/c3cccc([N+](=O)[O-])c3)C(=O)NC2=S)c1 ZINC000408743028 528660418 /nfs/dbraw/zinc/66/04/18/528660418.db2.gz YRJGIPBFHYWYKR-MHWRWJLKSA-N 0 1 397.412 2.825 40 10 GFCBMN C[C@@H]1Cc2cc([C@H](O)CN3CCN(c4ccc5c(c4)OCCO5)CC3)ccc2O1 ZINC000019498033 221415356 /nfs/dbraw/zinc/41/53/56/221415356.db2.gz UZKFZIKXPUVVTQ-OXQOHEQNSA-N 0 1 396.487 2.637 40 10 GFCBMN COc1cc(/C=C2/C(=O)N(C(=O)c3ccccc3)N=C2C)cc([N+](=O)[O-])c1O ZINC000408941458 533470711 /nfs/dbraw/zinc/47/07/11/533470711.db2.gz WPKFKHIRBULCCB-RIYZIHGNSA-N 0 1 381.344 2.751 40 10 GFCBMN COc1cc(C)c(/C=C2\C(=O)NC(=S)N(c3ccccc3)C2=O)cc1OC ZINC000408549129 533565208 /nfs/dbraw/zinc/56/52/08/533565208.db2.gz PLZMRVHBKSRCCH-XNTDXEJSSA-N 0 1 382.441 2.844 40 10 GFCBMN CCOc1cccc(N2C(=O)/C(=C/c3ccc([N+](=O)[O-])cc3)C(=O)NC2=S)c1 ZINC000408743065 528660194 /nfs/dbraw/zinc/66/01/94/528660194.db2.gz ZCLZZYQSAGZNLN-MHWRWJLKSA-N 0 1 397.412 2.825 40 10 GFCBMN O=C1NC(=S)N(c2ccc(F)c(Cl)c2)C(=O)C1=CNc1cccnc1 ZINC000106175287 655104307 /nfs/dbraw/zinc/10/43/07/655104307.db2.gz LUFQJCJWXYJFMS-FLIBITNWSA-N 0 1 376.800 2.618 40 10 GFCBMN Cc1ccc(NC=C2C(=O)NC(=O)N(CCc3ccccc3)C2=O)c([N+](=O)[O-])c1 ZINC000408534450 231054169 /nfs/dbraw/zinc/05/41/69/231054169.db2.gz QWWMZUNKBPFUQD-NTCAYCPXSA-N 0 1 394.387 2.520 40 10 GFCBMN COc1ccc(/C=C2\C(=O)NC(=S)N(c3ccccc3Cl)C2=O)cc1O ZINC000409231649 231184348 /nfs/dbraw/zinc/18/43/48/231184348.db2.gz DSWQANHNGWTQTB-DHZHZOJOSA-N 0 1 388.832 2.886 40 10 GFCBMN CN(C)c1ccc([N+](=O)[O-])cc1/C=C1/C(=O)NN(c2cccc(Cl)c2)C1=O ZINC000005393756 570437157 /nfs/dbraw/zinc/43/71/57/570437157.db2.gz UWZHCTCIAHDINQ-DHDCSXOGSA-N 0 1 386.795 2.776 40 10 GFCBMN CC(=O)Nc1ccc(-n2c(C)cc(C=C3C(=O)NC(=O)N(C)C3=O)c2C)cc1 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397.519 2.922 40 10 GFCBMN CCOc1cc(OC)ccc1/C=C1/C(=O)NC(=S)N(c2ccccc2)C1=O ZINC000408869193 528333782 /nfs/dbraw/zinc/33/37/82/528333782.db2.gz PPACWCPVRYLPSH-WJDWOHSUSA-N 0 1 382.441 2.925 40 10 GFCBMN COc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(OC)c1OC(C)C ZINC000409400495 533470123 /nfs/dbraw/zinc/47/01/23/533470123.db2.gz RYINMAYDYIRQPO-YBEGLDIGSA-N 0 1 382.416 2.952 40 10 GFCBMN COc1ccc(N2CCN(C[C@@H](O)COc3ccccc3Cl)CC2)cc1 ZINC000016739488 136177769 /nfs/dbraw/zinc/17/77/69/136177769.db2.gz NJZBBHNDSASUIS-QGZVFWFLSA-N 0 1 376.884 2.911 40 10 GFCBMN COc1ccc(CSCC(=O)NCc2ccc(N3CCN(C)CC3)cc2)cc1 ZINC000216929933 136203263 /nfs/dbraw/zinc/20/32/63/136203263.db2.gz CYYRVQCPDDHIFY-UHFFFAOYSA-N 0 1 399.560 2.997 40 10 GFCBMN CC[C@H](Oc1cccc(OC)c1)C(=O)NCc1ccc(N2CCN(C)CC2)cc1 ZINC000217027935 570312061 /nfs/dbraw/zinc/31/20/61/570312061.db2.gz UIYBLYQVAWWSRD-QFIPXVFZSA-N 0 1 397.519 2.921 40 10 GFCBMN COc1cc(/C=C2/C(=O)NN(c3cccc(Cl)c3)C2=O)cc(OC)c1OC ZINC000033341649 570645043 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CCOc1cccc(N2C(=O)/C(=C/c3ccc(O)c(OC)c3)C(=O)NC2=S)c1 ZINC000408740855 528658789 /nfs/dbraw/zinc/65/87/89/528658789.db2.gz NEUZCETUWJXUII-OQLLNIDSSA-N 0 1 398.440 2.631 40 10 GFCBMN COc1ccc(N2C(=O)/C(=C/c3ccc(C)s3)C(=O)NC2=S)c(OC)c1 ZINC000059595504 570657413 /nfs/dbraw/zinc/65/74/13/570657413.db2.gz YECKWTPTIJBJJQ-UKTHLTGXSA-N 0 1 388.470 2.905 40 10 GFCBMN CCN1CCN([C@H](c2nnnn2C2CCCC2)c2ccc(N(C)C)cc2)CC1 ZINC000019528014 570928331 /nfs/dbraw/zinc/92/83/31/570928331.db2.gz SSXKYUCMVPDDBR-FQEVSTJZSA-N 0 1 383.544 2.581 40 10 GFCBMN CCOc1ccccc1/C=C1\C(=O)NC(=S)N(c2ccc(OC)cc2)C1=O ZINC000408986682 231142444 /nfs/dbraw/zinc/14/24/44/231142444.db2.gz CWXROOVEAQRWKA-FOWTUZBSSA-N 0 1 382.441 2.925 40 10 GFCBMN Cc1cc(C(=O)OC(C)C)ccc1-c1ccc(C=C2C(=O)NC(=O)NC2=O)o1 ZINC000409112715 231163091 /nfs/dbraw/zinc/16/30/91/231163091.db2.gz BYMYGFPFBAMTLI-UHFFFAOYSA-N 0 1 382.372 2.570 40 10 GFCBMN O=c1[n-]c(N2CCCC2)nc2c1C[N@H+](Cc1c(O)ccc3ccccc31)CC2 ZINC000012183055 204378657 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2.532 40 10 GFCBMN COc1cc2c(cc1/C=C1/C(=O)NC(=S)N(c3ccccc3C)C1=O)OCO2 ZINC000409065021 533151992 /nfs/dbraw/zinc/15/19/92/533151992.db2.gz KGKOKFJBXRSKEM-QPEQYQDCSA-N 0 1 396.424 2.564 40 10 GFCBMN COc1ccc(N2C(=O)/C(=C\c3ccc(OC)cc3OC)C(=O)NC2=S)cc1 ZINC000408767074 533994359 /nfs/dbraw/zinc/99/43/59/533994359.db2.gz VLEOJSUOEVVSGC-YBEGLDIGSA-N 0 1 398.440 2.544 40 10 GFCBMN CCOc1ccc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)cc1OCC ZINC000409372941 528369967 /nfs/dbraw/zinc/36/99/67/528369967.db2.gz OCDBHLMWUOOPKC-XNTDXEJSSA-N 0 1 384.388 2.739 40 10 GFCBMN CC(=O)C(=NNc1ccc(S(N)(=O)=O)cc1)C(=O)Nc1ccc(Cl)cc1 ZINC000104124366 570298073 /nfs/dbraw/zinc/29/80/73/570298073.db2.gz QZGQOBLEGFRIGY-MSVBSMQLSA-N 0 1 394.840 2.667 40 10 GFCBMN COc1ccc(CCC(=O)NCc2ccc(N3CCN(C)CC3)cc2)cc1OC ZINC000217021470 570311592 /nfs/dbraw/zinc/31/15/92/570311592.db2.gz PJAYLCUMACQODG-UHFFFAOYSA-N 0 1 397.519 2.705 40 10 GFCBMN COc1cc(Br)cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c1O ZINC000032131469 570509981 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CCCCOC(=O)c1ccc(-c2ccc(C=C3C(=O)NC(=O)NC3=O)o2)cc1 ZINC000113835272 528564274 /nfs/dbraw/zinc/56/42/74/528564274.db2.gz IZMRUVMRZADSHA-UHFFFAOYSA-N 0 1 382.372 2.653 40 10 GFCBMN CCCCCCN1C(=O)NC(=O)/C(=C\c2ccc(N(C)C)c([N+](=O)[O-])c2)C1=O ZINC000059417348 570656154 /nfs/dbraw/zinc/65/61/54/570656154.db2.gz LCLJQPBWEPHPJX-SDNWHVSQSA-N 0 1 388.424 2.703 40 10 GFCBMN O=C1NN(c2ccccc2)C(=O)/C1=C\c1ccc(I)cc1 ZINC000107699604 570758673 /nfs/dbraw/zinc/75/86/73/570758673.db2.gz AEHKCQPRCAGDBI-UVTDQMKNSA-N 0 1 390.180 2.753 40 10 GFCBMN O=C1NC(=S)N(c2ccc(F)c(Cl)c2)C(=O)C1=CNCc1ccccc1 ZINC000408551704 231058417 /nfs/dbraw/zinc/05/84/17/231058417.db2.gz PDVZYSONAJDOTP-RAXLEYEMSA-N 0 1 389.839 2.901 40 10 GFCBMN O=C1NC(=O)N(Cc2ccco2)C(=O)/C1=C/c1cccc(Br)c1 ZINC000409371696 534784589 /nfs/dbraw/zinc/78/45/89/534784589.db2.gz GDMPCLGMFONZQR-MDWZMJQESA-N 0 1 375.178 2.704 40 10 GFCBMN CC(=O)C(=NNc1ccc(S(N)(=O)=O)cc1)C(=O)Nc1cc(C)cc(C)c1 ZINC000104124450 570298048 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GFCBMN COc1ccc(C=C2C(=O)NC(=O)NC2=O)c(OCc2cccc(Cl)c2)c1 ZINC000408802359 533434421 /nfs/dbraw/zinc/43/44/21/533434421.db2.gz ZMHMFJAZNNFFQI-UHFFFAOYSA-N 0 1 386.791 2.677 40 10 GFCBMN CCN1CCN([C@@H](c2nnnn2C2CCCCC2)c2ccc(N(C)C)cc2)CC1 ZINC000019528017 570928259 /nfs/dbraw/zinc/92/82/59/570928259.db2.gz KHOBNYRPFCTCDB-OAQYLSRUSA-N 0 1 397.571 2.971 40 10 GFCBMN COc1ccc(C=C2C(=O)NC(=O)NC2=O)c(OCc2ccc(C)c(C)c2)c1 ZINC000408812012 533433532 /nfs/dbraw/zinc/43/35/32/533433532.db2.gz MKZQYVDDZDLZLW-UHFFFAOYSA-N 0 1 380.400 2.640 40 10 GFCBMN N#[N+]C=C([O-])CC[C@@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 ZINC000017127807 210206726 /nfs/dbraw/zinc/20/67/26/210206726.db2.gz AJPGNWNSOCYRCP-LJQANCHMSA-N 0 1 395.415 2.675 40 10 GFCBMN O=C1NC(=S)N(c2ccc(F)c(Cl)c2)C(=O)C1=CNc1cccc(O)c1 ZINC000408549990 231057183 /nfs/dbraw/zinc/05/71/83/231057183.db2.gz CKWLSQKLMIGNOE-WQLSENKSSA-N 0 1 391.811 2.928 40 10 GFCBMN COc1ccc(SCC(=O)NCc2ccc(N3CCN(C)CC3)cc2)cc1 ZINC000217017570 570311532 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COc1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(OC)cc3OC)C2=O)cc1 ZINC000409065544 231154536 /nfs/dbraw/zinc/15/45/36/231154536.db2.gz JGLRHHRGCXPABZ-XNTDXEJSSA-N 0 1 398.440 2.544 40 10 GFCBMN O=C1NC(=O)N(CCc2ccccc2)C(=O)C1=CNC12CC3CC(CC(C3)C1)C2 ZINC000408531317 534784197 /nfs/dbraw/zinc/78/41/97/534784197.db2.gz KHMSEWLFVBZPJY-XMHGGMMESA-N 0 1 393.487 2.750 40 10 GFCBMN CN1CCN(c2ccc(CNS(=O)(=O)Cc3cccc(Cl)c3)cc2)CC1 ZINC000216948228 570310190 /nfs/dbraw/zinc/31/01/90/570310190.db2.gz SEZMJNMKGVBXSX-UHFFFAOYSA-N 0 1 393.940 2.711 40 10 GFCBMN O=C1NN(c2ccc(Cl)cc2)C(=O)/C1=C\c1ccc(N2CCOCC2)cc1 ZINC000005338075 570434611 /nfs/dbraw/zinc/43/46/11/570434611.db2.gz UDKNAUVHYQTCLE-AQTBWJFISA-N 0 1 383.835 2.638 40 10 GFCBMN Cc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)c(C)n1C[C@H]1CCCO1 ZINC000409198582 231178716 /nfs/dbraw/zinc/17/87/16/231178716.db2.gz CFDPDKUXNJHOSB-VHWUNXFSSA-N 0 1 397.431 2.539 40 10 GFCBMN Cc1cc(N2CCCC2)ccc1C[N@@H+]1CCc2nc(N3CCCC3)[n-]c(=O)c2C1 ZINC000019570674 210268634 /nfs/dbraw/zinc/26/86/34/210268634.db2.gz AZEQPOMRQDLPRI-UHFFFAOYSA-N 0 1 393.535 2.837 40 10 GFCBMN Cc1cc(N2CCCC2)ccc1C[N@H+]1CCc2nc(N3CCCC3)[n-]c(=O)c2C1 ZINC000019570674 210268636 /nfs/dbraw/zinc/26/86/36/210268636.db2.gz AZEQPOMRQDLPRI-UHFFFAOYSA-N 0 1 393.535 2.837 40 10 GFCBMN CN1CCN(c2ccc(CNC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)cc2)CC1 ZINC000216926479 136203135 /nfs/dbraw/zinc/20/31/35/136203135.db2.gz IIBMFHKIMPECKC-IZZDOVSWSA-N 0 1 380.448 2.676 40 10 GFCBMN COc1ccc(N2CCN(C[C@H](O)COc3ccccc3Cl)CC2)cc1 ZINC000016739489 136177786 /nfs/dbraw/zinc/17/77/86/136177786.db2.gz NJZBBHNDSASUIS-KRWDZBQOSA-N 0 1 376.884 2.911 40 10 GFCBMN COc1ccc(Cl)cc1-n1c(C)cc(/C=C2/C(=O)NC(=O)N(C)C2=O)c1C ZINC000408994112 533830768 /nfs/dbraw/zinc/83/07/68/533830768.db2.gz FWOKAHHACWQBKR-ZSOIEALJSA-N 0 1 387.823 2.848 40 10 GFCBMN CCOc1cc(/C=C2/C(=O)NC(=S)N(c3ccc(OC)cc3)C2=O)ccc1O ZINC000408761076 570470199 /nfs/dbraw/zinc/47/01/99/570470199.db2.gz HIZKALMVNSTBHW-GDNBJRDFSA-N 0 1 398.440 2.631 40 10 GFCBMN CN1CCN(c2ccc(CNC(=S)Nc3ccc4c(c3)OCO4)cc2)CC1 ZINC000225776156 570616423 /nfs/dbraw/zinc/61/64/23/570616423.db2.gz IOAHNYSCPTYCND-UHFFFAOYSA-N 0 1 384.505 2.654 40 10 GFCBMN CCOC(=O)c1ccc(N2NC(=O)/C(=C/c3c[nH]c4ccccc34)C2=O)cc1 ZINC000018996984 221394047 /nfs/dbraw/zinc/39/40/47/221394047.db2.gz KCPYLFFAUKMJQE-BOPFTXTBSA-N 0 1 375.384 2.806 40 10 GFCBMN COc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Cl)c1Cc1ccccc1F ZINC000408866519 533718072 /nfs/dbraw/zinc/71/80/72/533718072.db2.gz GDZGFNNMZPPVIK-UHFFFAOYSA-N 0 1 388.782 2.828 40 10 GFCBMN O=C1NC(=O)N(Cc2ccco2)C(=O)C1=CNc1cccc(Br)c1 ZINC000408547033 534784543 /nfs/dbraw/zinc/78/45/43/534784543.db2.gz GNPBBIXRQVPFDR-JYRVWZFOSA-N 0 1 390.193 2.617 40 10 GFCBMN CCOc1cccc(N2C(=O)/C(=C/c3cc(C)n(C)c3C)C(=O)NC2=S)c1 ZINC000408774758 570682743 /nfs/dbraw/zinc/68/27/43/570682743.db2.gz CVWCZNOJAJJFCM-LICLKQGHSA-N 0 1 383.473 2.872 40 10 GFCBMN COc1cc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)cc(Cl)c1OC ZINC000004992977 570730435 /nfs/dbraw/zinc/73/04/35/570730435.db2.gz 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