smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@H]1C[C@H]1C(=O)OCC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000003309093 230829856 /nfs/dbraw/zinc/82/98/56/230829856.db2.gz GOANSFXZNWCGIU-SWLSCSKDSA-N 0 0 382.438 0.845 50 0 GCAARN CN(C)c1cc(-c2cccc(C(=O)NCCN(C)S(C)(=O)=O)c2)ncn1 ZINC000426389579 231213640 /nfs/dbraw/zinc/21/36/40/231213640.db2.gz GSXRVMZTMVCYND-UHFFFAOYSA-N 0 0 377.470 0.831 50 0 GCAARN CN(C)S(=O)(=O)N[C@@H]1CCN(Cc2c[nH]nc2-c2ccccc2)C[C@H]1O ZINC000426489440 231227358 /nfs/dbraw/zinc/22/73/58/231227358.db2.gz YKHFBMWFUYPGTD-HZPDHXFCSA-N 0 0 379.486 0.408 50 0 GCAARN NS(=O)(=O)C[C@H]1CCN(C(=O)CCCn2cnc3ccccc3c2=O)C1 ZINC000426509954 231232392 /nfs/dbraw/zinc/23/23/92/231232392.db2.gz DWTGLOULZDXIRY-ZDUSSCGKSA-N 0 0 378.454 0.314 50 0 GCAARN O=C(c1cncc(N2CCC[C@@H](c3ccn(CCO)n3)C2)n1)N1CCOCC1 ZINC000426538688 231238849 /nfs/dbraw/zinc/23/88/49/231238849.db2.gz XHTPLUHCGATRTJ-OAHLLOKOSA-N 0 0 386.456 0.522 50 0 GCAARN Cc1nnnn1-c1ccc(CC(=O)NCc2nc(-c3cnccn3)n[nH]2)cc1 ZINC000426549877 231240177 /nfs/dbraw/zinc/24/01/77/231240177.db2.gz DXFGUCFHUNKGLP-UHFFFAOYSA-N 0 0 376.384 0.405 50 0 GCAARN Cc1cnc(-c2ccc(C(=O)NCCNS(C)(=O)=O)cc2)nc1N(C)C ZINC000426640328 231248184 /nfs/dbraw/zinc/24/81/84/231248184.db2.gz BYYSSFBJLWBECJ-UHFFFAOYSA-N 0 0 377.470 0.797 50 0 GCAARN Cc1cc(C(F)(F)F)nc(CNC(=O)N2CCO[C@H](C(=O)N(C)C)C2)n1 ZINC000426689876 231252636 /nfs/dbraw/zinc/25/26/36/231252636.db2.gz OLLMVFMLFQUTAD-JTQLQIEISA-N 0 0 375.351 0.802 50 0 GCAARN O=C(c1coc(CN2CCN(Cc3ccccc3)CC2)n1)N1CCNC(=O)CC1 ZINC000019228341 210233888 /nfs/dbraw/zinc/23/38/88/210233888.db2.gz FVPOZRURBGAVSP-UHFFFAOYSA-N 0 0 397.479 0.955 50 0 GCAARN Cc1nc(CCNC(=O)c2cn(CCN3CCOCC3)nn2)nc2c1CCCC2 ZINC000019228650 210233505 /nfs/dbraw/zinc/23/35/05/210233505.db2.gz VIYBZDHGZRIYLY-UHFFFAOYSA-N 0 0 399.499 0.560 50 0 GCAARN CN1CCN(C(=O)Cn2nnnc2CN2CCOCC2)C[C@@H]1c1ccccc1 ZINC000019228853 210232366 /nfs/dbraw/zinc/23/23/66/210232366.db2.gz QTPYCXAZFTYZSF-QGZVFWFLSA-N 0 0 385.472 0.021 50 0 GCAARN Cn1ncc(N2CCN(C(=O)[C@H](c3cccnc3)N3CCCC3)CC2)cc1=O ZINC000019113213 210225610 /nfs/dbraw/zinc/22/56/10/210225610.db2.gz FMJGKHNAFPDXSO-IBGZPJMESA-N 0 0 382.468 0.661 50 0 GCAARN O=c1c2cc3c(cc2c(=O)n1C[C@H]1CCCO1)c(=O)n(C[C@@H]1CCCO1)c3=O ZINC000018085176 210213536 /nfs/dbraw/zinc/21/35/36/210213536.db2.gz KYCNNXOMFXBVGL-TXEJJXNPSA-N 0 0 384.388 0.270 50 0 GCAARN C[C@H](C(=O)N1CCNC1=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 ZINC000037477403 210210508 /nfs/dbraw/zinc/21/05/08/210210508.db2.gz GTKZQRGWFXNOEY-GFCCVEGCSA-N 0 0 384.433 0.072 50 0 GCAARN O=C(CCNS(=O)(=O)c1ccc(Cl)cc1)N[C@@H]1CCS(=O)(=O)C1 ZINC000017638158 210210526 /nfs/dbraw/zinc/21/05/26/210210526.db2.gz JXBFESOIYKSGNR-LLVKDONJSA-N 0 0 380.875 0.312 50 0 GCAARN Cn1c(SCC(N)=O)nnc1[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1 ZINC000017080885 210204430 /nfs/dbraw/zinc/20/44/30/210204430.db2.gz VQSKKKJMYIWLCF-LBPRGKRZSA-N 0 0 395.510 0.961 50 0 GCAARN Nc1ccc2c(c1)CC1(C(=O)NC(=O)NC1=O)[C@H]1CN(c3ccccc3)CCN21 ZINC000016972955 210200059 /nfs/dbraw/zinc/20/00/59/210200059.db2.gz HEYOILCJVNTJGC-QGZVFWFLSA-N 0 0 391.431 0.873 50 0 GCAARN COc1ccccc1CNC(=O)C(=O)NC[C@@H](c1cccnc1)N1CCOCC1 ZINC000016973210 210200136 /nfs/dbraw/zinc/20/01/36/210200136.db2.gz WTSQUWOHPZFJCA-SFHVURJKSA-N 0 0 398.463 0.896 50 0 GCAARN C[C@@H](Sc1n[nH]c(=O)n1Cc1ccccc1)C(=O)N[C@@H]1CCS(=O)(=O)C1 ZINC000016818714 210198538 /nfs/dbraw/zinc/19/85/38/210198538.db2.gz SSTGIVBESBTRGB-DGCLKSJQSA-N 0 0 396.494 0.404 50 0 GCAARN C[C@@H](Sc1n[nH]c(=O)n1Cc1ccccc1)C(=O)N[C@H]1CCS(=O)(=O)C1 ZINC000016818716 210197763 /nfs/dbraw/zinc/19/77/63/210197763.db2.gz SSTGIVBESBTRGB-YPMHNXCESA-N 0 0 396.494 0.404 50 0 GCAARN CN1CCN(C(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1 ZINC000016651060 210193131 /nfs/dbraw/zinc/19/31/31/210193131.db2.gz REDNWFXGPVNLCP-UHFFFAOYSA-N 0 0 381.498 0.414 50 0 GCAARN COc1ccc(S(=O)(=O)N2CCC(C(N)=O)CC2)cc1C(=O)NC(C)C ZINC000016651019 210192331 /nfs/dbraw/zinc/19/23/31/210192331.db2.gz NNEAGVFUMQTQOT-UHFFFAOYSA-N 0 0 383.470 0.719 50 0 GCAARN O=C(C(=O)N1CCN(Cc2ccccc2Br)CC1)N1CCOCC1 ZINC000016439325 210191091 /nfs/dbraw/zinc/19/10/91/210191091.db2.gz VEUYBGIVWCKWNG-UHFFFAOYSA-N 0 0 396.285 0.952 50 0 GCAARN Cc1ccccc1Nc1nc(N)nc(Cn2cnc3c2c(=O)n(C)c(=O)n3C)n1 ZINC000016091233 210185836 /nfs/dbraw/zinc/18/58/36/210185836.db2.gz QXIHOSRVDUZOMW-UHFFFAOYSA-N 0 0 393.411 0.301 50 0 GCAARN COc1c(C)cnc2c1c(=O)n(CC(=O)Nc1ccc3c(c1)OCO3)c(=O)n2C ZINC000015880284 210178317 /nfs/dbraw/zinc/17/83/17/210178317.db2.gz IEOFDBKSLQSDJK-UHFFFAOYSA-N 0 0 398.375 0.780 50 0 GCAARN CC(C)CN(CCS(=O)(=O)N1CCNCC1)S(=O)(=O)c1ccccc1 ZINC000015868985 210177996 /nfs/dbraw/zinc/17/79/96/210177996.db2.gz FIZYHMLLRVACGL-UHFFFAOYSA-N 0 0 389.543 0.568 50 0 GCAARN CCOc1ccc(-n2nnc3c2ncnc3N2CCN(C(=O)COC)CC2)cc1 ZINC000015884070 210177832 /nfs/dbraw/zinc/17/78/32/210177832.db2.gz RJQBZARQQABGDK-UHFFFAOYSA-N 0 0 397.439 0.904 50 0 GCAARN COCCNC(=O)CSc1c(CC(C)C)cnc2c1c(=O)n(C)c(=O)n2C ZINC000015883724 210177614 /nfs/dbraw/zinc/17/76/14/210177614.db2.gz XEZSABBHWMFADC-UHFFFAOYSA-N 0 0 394.497 0.685 50 0 GCAARN O=C(C1CCN(S(=O)(=O)c2cccnc2)CC1)N1CCC2(CC1)OCCO2 ZINC000015866094 210176678 /nfs/dbraw/zinc/17/66/78/210176678.db2.gz WZCGWWAMIRSHNM-UHFFFAOYSA-N 0 0 395.481 0.848 50 0 GCAARN CN(Cc1ccccc1)C(=O)Cn1cnc(S(=O)(=O)N2CCOCC2)c1 ZINC000015767267 210166964 /nfs/dbraw/zinc/16/69/64/210166964.db2.gz OSGLJPGTELJJPW-UHFFFAOYSA-N 0 0 378.454 0.563 50 0 GCAARN COC(=O)[C@H](NC(=O)CCc1nnc2ccc(N3CCOCC3)nn21)C(C)C ZINC000015678935 210162433 /nfs/dbraw/zinc/16/24/33/210162433.db2.gz WOMPKTIUFNPKHO-QGZVFWFLSA-N 0 0 390.444 0.207 50 0 GCAARN COc1ccc(CN2CCNC(=O)[C@H]2CC(=O)N(CCO)C(C)C)c(OC)c1 ZINC000015073056 210150212 /nfs/dbraw/zinc/15/02/12/210150212.db2.gz DALYEOVUPZIMKG-QGZVFWFLSA-N 0 0 393.484 0.624 50 0 GCAARN CN(Cc1ccon1)C(=O)Cn1nnnc1[C@@H](c1ccccc1)N1CCOCC1 ZINC000426370536 530013359 /nfs/dbraw/zinc/01/33/59/530013359.db2.gz 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COc1ccc(-n2nc(CC(N)=O)nc2[C@@H]2CSC(C)(C)C(=O)N2)cc1 ZINC000096149346 211310055 /nfs/dbraw/zinc/31/00/55/211310055.db2.gz KDEVCTXHZZMBKC-LBPRGKRZSA-N 0 0 375.454 0.986 50 0 GCAARN COc1ccc(CCNC(=O)C[N@@H+]2C[C@@H]3CN(C(C)=O)C[C@]3(C(=O)[O-])C2)cc1 ZINC000096148329 211309789 /nfs/dbraw/zinc/30/97/89/211309789.db2.gz CNZFRDONXJOEBI-OXQOHEQNSA-N 0 0 389.452 0.219 50 0 GCAARN CN(CCc1nc(Cn2cncn2)nn1Cc1ccccc1)S(C)(=O)=O ZINC000096130447 211304727 /nfs/dbraw/zinc/30/47/27/211304727.db2.gz XDDMBKPABROMNP-UHFFFAOYSA-N 0 0 375.458 0.400 50 0 GCAARN CNC(=O)c1ccc(CN2C[C@H]3C[N@@H+](C4CCOCC4)C[C@@]3(C(=O)[O-])C2)o1 ZINC000096132500 211303523 /nfs/dbraw/zinc/30/35/23/211303523.db2.gz MXCSVELYCVLEQY-DJJJIMSYSA-N 0 0 377.441 0.637 50 0 GCAARN Cc1cc(N2CCC[C@H](N3CCN(C(=O)N4CCOCC4)CC3)C2=O)n(C)n1 ZINC000096002598 211293484 /nfs/dbraw/zinc/29/34/84/211293484.db2.gz WVGNACSHGAEICP-INIZCTEOSA-N 0 0 390.488 0.294 50 0 GCAARN Cc1nnc(CN2CCC(c3nnc(CN4CCC(O)CC4)n3C)CC2)o1 ZINC000096137372 211305542 /nfs/dbraw/zinc/30/55/42/211305542.db2.gz WIMUEAAZARHPFS-UHFFFAOYSA-N 0 0 375.477 0.843 50 0 GCAARN COc1ccc([C@]2(C)NC(=O)N(CC(=O)N[C@H](CO)CCSC)C2=O)cc1 ZINC000095971206 211291415 /nfs/dbraw/zinc/29/14/15/211291415.db2.gz FFNSTDXTYPDIBG-UGSOOPFHSA-N 0 0 395.481 0.692 50 0 GCAARN Cc1nnnn1[C@H](Cc1ccc(F)cc1)C(=O)N1CCS(=O)(=O)C(C)(C)C1 ZINC000095965036 211288618 /nfs/dbraw/zinc/28/86/18/211288618.db2.gz HMPYTRCSFCSPLD-OAHLLOKOSA-N 0 0 395.460 0.940 50 0 GCAARN CCCCNC(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 ZINC000095950311 211285680 /nfs/dbraw/zinc/28/56/80/211285680.db2.gz FHAXKQWNNNPYPG-UHFFFAOYSA-N 0 0 397.497 0.680 50 0 GCAARN CN(C(=O)N[C@H]1CCS(=O)(=O)C1)[C@@H]1CS(=O)(=O)c2ccc(Cl)cc21 ZINC000095942783 211284571 /nfs/dbraw/zinc/28/45/71/211284571.db2.gz ZNIRXGMFDAUBNN-CMPLNLGQSA-N 0 0 392.886 0.997 50 0 GCAARN C[C@H](NS(=O)(=O)CCCN1C(=O)c2ccccc2C1=O)c1nncn1C ZINC000095942006 211284277 /nfs/dbraw/zinc/28/42/77/211284277.db2.gz NLIBFRKVJQRRFL-NSHDSACASA-N 0 0 377.426 0.482 50 0 GCAARN CCO[C@@H]1C[C@H](NS(=O)(=O)c2cc(S(C)(=O)=O)ccc2C)[C@@H]1OC ZINC000095941971 211284190 /nfs/dbraw/zinc/28/41/90/211284190.db2.gz VJWURNDQUYMBRD-GUTXKFCHSA-N 0 0 377.484 0.869 50 0 GCAARN Cc1ncsc1CCC(=O)N1C[C@H]2CC[C@@H](C1)C(=O)N2CC(=O)N(C)C ZINC000095531109 211274783 /nfs/dbraw/zinc/27/47/83/211274783.db2.gz PPHPOABGPLXMIW-UONOGXRCSA-N 0 0 378.498 0.922 50 0 GCAARN Cc1ccn(CC(=O)N2CCN(Cc3cccnc3)[C@@H]3CS(=O)(=O)C[C@@H]32)n1 ZINC000095525517 211272661 /nfs/dbraw/zinc/27/26/61/211272661.db2.gz SKSBHCFSPGAVHT-SJORKVTESA-N 0 0 389.481 0.097 50 0 GCAARN CCN1CC2(CC1=O)CCN(C(=O)CCN(C)[C@H]1CCS(=O)(=O)C1)CC2 ZINC000095525698 211271657 /nfs/dbraw/zinc/27/16/57/211271657.db2.gz GCTPUGWRQUPADP-HNNXBMFYSA-N 0 0 385.530 0.356 50 0 GCAARN CCC(=O)N1CCc2[nH]cnc2C12CCN(C(=O)c1cnc(C)[nH]c1=O)CC2 ZINC000095526810 211271548 /nfs/dbraw/zinc/27/15/48/211271548.db2.gz DZEKLMJVCYICKR-UHFFFAOYSA-N 0 0 384.440 0.728 50 0 GCAARN CCC(=O)N1CCN(Cc2ccc(-c3nn[nH]n3)cc2)[C@H]2CS(=O)(=O)C[C@H]21 ZINC000095522774 211270210 /nfs/dbraw/zinc/27/02/10/211270210.db2.gz XRHFSTQNUAGHGN-LSDHHAIUSA-N 0 0 390.469 0.087 50 0 GCAARN O=C(NCc1nnnn1-c1ccccc1)[C@@H](c1cccnc1)N1CCOCC1 ZINC000095520187 211266725 /nfs/dbraw/zinc/26/67/25/211266725.db2.gz WEABQGUPVZHHCK-GOSISDBHSA-N 0 0 379.424 0.747 50 0 GCAARN CCCN1CCN(C(=O)C2=C(C)N3CCN=C3S2)[C@H]2CS(=O)(=O)C[C@H]21 ZINC000095500240 211252297 /nfs/dbraw/zinc/25/22/97/211252297.db2.gz HZNQHIXHVIKZQV-OLZOCXBDSA-N 0 0 384.527 0.356 50 0 GCAARN Cc1nn(C)c(C)c1[C@H](C)NC(=O)CCn1nnnc1CN1CCOCC1 ZINC000095497544 211251723 /nfs/dbraw/zinc/25/17/23/211251723.db2.gz FUIVOYVNMILJKF-LBPRGKRZSA-N 0 0 376.465 0.123 50 0 GCAARN CN1c2ccccc2C2(CCN(C(=O)c3cc(=O)n(C)c(=O)n3C)CC2)C1=O ZINC000095512430 211262864 /nfs/dbraw/zinc/26/28/64/211262864.db2.gz BROIOBIFTSYRRQ-UHFFFAOYSA-N 0 0 382.420 0.234 50 0 GCAARN Cc1ccc2nc(CNC(=O)CCn3nnnc3CN3CCOCC3)cn2c1 ZINC000095508623 211260933 /nfs/dbraw/zinc/26/09/33/211260933.db2.gz COKFWYOQARGVIM-UHFFFAOYSA-N 0 0 384.444 0.168 50 0 GCAARN CC(C)n1cnnc1CN1CCN(C(=O)C2CCC2)[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000095510620 211259932 /nfs/dbraw/zinc/25/99/32/211259932.db2.gz QDILSFCQOIEQDJ-LSDHHAIUSA-N 0 0 381.502 0.469 50 0 GCAARN Cn1c(=O)cc(C(=O)N2CCN(c3nsc4ccccc43)CC2)n(C)c1=O ZINC000095506481 211257377 /nfs/dbraw/zinc/25/73/77/211257377.db2.gz XWIFMAZZKYONPK-UHFFFAOYSA-N 0 0 385.449 0.656 50 0 GCAARN Cn1c(N2CCc3nc(-c4ccccc4)[nH]c3C2)nc2c1c(=O)[nH]c(=O)n2C ZINC000095507384 211257313 /nfs/dbraw/zinc/25/73/13/211257313.db2.gz WKPHHDBWGIVRMR-UHFFFAOYSA-N 0 0 377.408 0.913 50 0 GCAARN CS(=O)(=O)N1CCO[C@H](CNC(=O)Cn2ccnc2-c2ccccc2)C1 ZINC000095503589 211254699 /nfs/dbraw/zinc/25/46/99/211254699.db2.gz RKKLOJMMVREKTE-OAHLLOKOSA-N 0 0 378.454 0.327 50 0 GCAARN Cc1nn(C)cc1NC(=O)CN1CC[C@@]2(O)CCN(C(=O)C3CCC3)C[C@H]2C1 ZINC000095502326 211254720 /nfs/dbraw/zinc/25/47/20/211254720.db2.gz LQCXPIYTTTXVQY-OXQOHEQNSA-N 0 0 389.500 0.752 50 0 GCAARN Cn1c(CO)nnc1C1CCN(C(=O)Nc2cc(C(N)=O)ccc2F)CC1 ZINC000095500030 211253659 /nfs/dbraw/zinc/25/36/59/211253659.db2.gz ZHTKOPPYCPLIBD-UHFFFAOYSA-N 0 0 376.392 0.957 50 0 GCAARN O=S1(=O)C[C@H](O)[C@H](N(Cc2ccco2)C[C@@H](O)COc2ccccc2)C1 ZINC000095442046 211240413 /nfs/dbraw/zinc/24/04/13/211240413.db2.gz JEGIETFLTDYQSB-OLMNPRSZSA-N 0 0 381.450 0.679 50 0 GCAARN CS(=O)(=O)N1CCC[C@@H](CNC(=O)c2cnc(-c3ccncc3)nc2)C1 ZINC000095388859 211238006 /nfs/dbraw/zinc/23/80/06/211238006.db2.gz MECJALJSHQENOH-ZDUSSCGKSA-N 0 0 375.454 0.940 50 0 GCAARN O=C(NC[C@@H]1CCCO1)c1cccc(S(=O)(=O)NCCn2ccnc2)c1 ZINC000095388813 211236658 /nfs/dbraw/zinc/23/66/58/211236658.db2.gz WLYRTGNRKTYKRB-HNNXBMFYSA-N 0 0 378.454 0.770 50 0 GCAARN O=C(CC[C@@H]1NC(=O)N(CCc2ccccc2)C1=O)N[C@H]1CCS(=O)(=O)C1 ZINC000095477973 211249306 /nfs/dbraw/zinc/24/93/06/211249306.db2.gz WNPALWGQMYJISV-GJZGRUSLSA-N 0 0 393.465 0.437 50 0 GCAARN COc1ccc(-c2cc(C(=O)N3CCN(S(=O)(=O)N(C)C)CC3)[nH]n2)cc1 ZINC000095472543 211246672 /nfs/dbraw/zinc/24/66/72/211246672.db2.gz AOCLWEFQWPVLDY-UHFFFAOYSA-N 0 0 393.469 0.650 50 0 GCAARN NS(=O)(=O)c1ccc(CNC(=O)CN2C(=O)CC3(CCCC3)C2=O)cc1 ZINC000095474518 211246693 /nfs/dbraw/zinc/24/66/93/211246693.db2.gz YUESLJJXODEIHU-UHFFFAOYSA-N 0 0 379.438 0.270 50 0 GCAARN Cc1nc(N)nc(C)c1CC(=O)N1C[C@H]2CC[C@@H]1CN(C(=O)c1cnccn1)C2 ZINC000095392046 211236532 /nfs/dbraw/zinc/23/65/32/211236532.db2.gz FBUOILSHYSJHRI-LSDHHAIUSA-N 0 0 395.467 0.771 50 0 GCAARN COC(=O)c1sccc1NC(=O)C(=O)NC[C@@H](c1cnn(C)c1)N(C)C ZINC000095461386 211243964 /nfs/dbraw/zinc/24/39/64/211243964.db2.gz VOEKSCIWKLLEMO-LBPRGKRZSA-N 0 0 379.442 0.626 50 0 GCAARN CN(C)C(=O)[C@@H]1CC[C@H](CNC(=O)CN(C)S(=O)(=O)c2ccccc2)O1 ZINC000095460104 211243603 /nfs/dbraw/zinc/24/36/03/211243603.db2.gz BKLGKPXWFOZDSJ-HIFRSBDPSA-N 0 0 383.470 0.059 50 0 GCAARN CN(C)S(=O)(=O)N1CC[C@]2(O)CCN(c3nc4ccccc4o3)C[C@@H]2C1 ZINC000095358974 211224340 /nfs/dbraw/zinc/22/43/40/211224340.db2.gz BAQPZJOAASELHF-CXAGYDPISA-N 0 0 380.470 0.897 50 0 GCAARN O=C(NCCn1cccn1)c1cccc(S(=O)(=O)N[C@H]2CCCOC2)c1 ZINC000095361569 211223013 /nfs/dbraw/zinc/22/30/13/211223013.db2.gz JZLUPKRHOVUXAY-HNNXBMFYSA-N 0 0 378.454 0.770 50 0 GCAARN CC(=O)c1cc(C(=O)N2C[C@H]3CC[C@@H]2CN(S(C)(=O)=O)C3)c(=O)[nH]c1C ZINC000095361393 211222942 /nfs/dbraw/zinc/22/29/42/211222942.db2.gz JKDAUTBYFYBGEA-QWHCGFSZSA-N 0 0 381.454 0.382 50 0 GCAARN O=C(c1cc(F)cc(Cl)c1)N1CCN(CCO)[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000095381921 211232655 /nfs/dbraw/zinc/23/26/55/211232655.db2.gz FZHGIKARQGGTFR-KGLIPLIRSA-N 0 0 376.837 0.395 50 0 GCAARN CC(C)Cc1ccc(C(=O)N2CCN(CCO)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000095379487 211231676 /nfs/dbraw/zinc/23/16/76/211231676.db2.gz WZYQEFFBZLGTBP-MSOLQXFVSA-N 0 0 380.510 0.801 50 0 GCAARN Cc1nnc(CCC(=O)N2CCC[C@H](c3nnc(Cn4ccnc4)n3C)C2)[nH]1 ZINC000095363430 211226333 /nfs/dbraw/zinc/22/63/33/211226333.db2.gz QSDVFIIMIQCVDW-AWEZNQCLSA-N 0 0 383.460 0.825 50 0 GCAARN Cc1nn2c([n-]1)nc(C[N@@H+]1CC[C@H](N3CCOCC3)[C@H](CCCO)C1)cc2=O ZINC000091966308 211211541 /nfs/dbraw/zinc/21/15/41/211211541.db2.gz GPLLZOKLXLXNQF-WBVHZDCISA-N 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Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCc3nnc[nH]3)CC2)cc1C ZINC000175851212 1184274234 /nfs/dbraw/zinc/27/42/34/1184274234.db2.gz WOXMKQBNWNWTFN-UHFFFAOYSA-N 0 0 377.470 0.887 50 0 GCAARN O=C(c1ccn(CC(F)F)n1)N1CCN(S(=O)(=O)c2cccnc2)CC1 ZINC000193792601 1185308610 /nfs/dbraw/zinc/30/86/10/1185308610.db2.gz ADZXUZPSKPUKLT-UHFFFAOYSA-N 0 0 385.396 0.690 50 0 GCAARN COC(=O)NCCC(=O)OCCC(C)CCOC(=O)CCNC(=O)OC ZINC000078989108 1185631805 /nfs/dbraw/zinc/63/18/05/1185631805.db2.gz PSAVMRZGOLPADX-UHFFFAOYSA-N 0 0 376.406 0.981 50 0 GCAARN CCn1c2ccc(S(=O)(=O)N(C)C)cc2n(C[C@@]2(O)CCCOC2)c1=O ZINC000656695675 1185793184 /nfs/dbraw/zinc/79/31/84/1185793184.db2.gz OUWAFHJBXBMWNJ-KRWDZBQOSA-N 0 0 383.470 0.615 50 0 GCAARN CC(=O)OCCS(=O)(=O)N1CCN(C(=O)N(C)Cc2ccccc2)CC1 ZINC000079017787 1185943421 /nfs/dbraw/zinc/94/34/21/1185943421.db2.gz AXPYJQWKDYYBOI-UHFFFAOYSA-N 0 0 383.470 0.749 50 0 GCAARN CN1CCN(C(=O)CCn2nnnc2CN2CCOCC2)C[C@H]1c1ccccc1 ZINC000023159025 1186760855 /nfs/dbraw/zinc/76/08/55/1186760855.db2.gz 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CCOCCC(=O)N1C[C@@H]2CN(CC(=O)NCc3ccccc3)C[C@]2(CO)C1 ZINC001772709118 1187649309 /nfs/dbraw/zinc/64/93/09/1187649309.db2.gz MJJQJKUUUSHARV-GHTZIAJQSA-N 0 0 389.496 0.482 50 0 GCAARN CC(C)c1nc(CN2CCCN(C(=O)C[C@@H]3C(=O)N(C)C(=O)N3C)CC2)no1 ZINC001772708358 1187649584 /nfs/dbraw/zinc/64/95/84/1187649584.db2.gz GJQWLCDZNUIZJB-CYBMUJFWSA-N 0 0 392.460 0.510 50 0 GCAARN Cn1nccc1CCC(=O)N1C[C@H]2CN(C(=O)c3cnsc3)C[C@@]2(CO)C1 ZINC001772709323 1187650848 /nfs/dbraw/zinc/65/08/48/1187650848.db2.gz OHVOOICDTTYYKP-KBXCAEBGSA-N 0 0 389.481 0.402 50 0 GCAARN COCC(=O)N1C[C@H]2CN(C(=O)c3cc(=O)[nH]c4ccc(C)cc43)C[C@@]2(CO)C1 ZINC001772710383 1187653170 /nfs/dbraw/zinc/65/31/70/1187653170.db2.gz QUDCSQFNNNYVBP-LHSJRXKWSA-N 0 0 399.447 0.788 50 0 GCAARN O=C(CCC(=O)N1CCCN(C(=O)[C@@H]2CCOC2)CC1)Nc1nncs1 ZINC001772710309 1187655024 /nfs/dbraw/zinc/65/50/24/1187655024.db2.gz PONKEIGOUQSMFI-GFCCVEGCSA-N 0 0 381.458 0.354 50 0 GCAARN CS(=O)(=O)NCC(=O)N1CCCN(C(=O)CCOc2ccccc2)CC1 ZINC001772712095 1187655689 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GCAARN Cn1cccc1C(=O)N1C[C@@H](Oc2cccnc2)C[C@H]1C(=O)N1CCOCC1 ZINC000257184776 1189474929 /nfs/dbraw/zinc/47/49/29/1189474929.db2.gz IXKLDCZRXAAXBR-WMZOPIPTSA-N 0 0 384.436 0.941 50 0 GCAARN COCCn1nc(N2CCC[C@@H](NC(=O)CCn3cc(C)cn3)C2)ccc1=O ZINC000257194223 1189492530 /nfs/dbraw/zinc/49/25/30/1189492530.db2.gz SVJLXVMHTUSHPA-MRXNPFEDSA-N 0 0 388.472 0.570 50 0 GCAARN COCCNC(=O)[C@@H]1C[C@H](Oc2cccnc2)CN1C(=O)c1cc(C)n(C)n1 ZINC000257197349 1189496290 /nfs/dbraw/zinc/49/62/90/1189496290.db2.gz ZXCCPGJUNPIXHW-RDJZCZTQSA-N 0 0 387.440 0.548 50 0 GCAARN Cc1nnc([C@H]2CCN(C(=O)c3c[nH]cn3)CCN2C(=O)c2cnn(C)c2)[nH]1 ZINC000675013405 1189665190 /nfs/dbraw/zinc/66/51/90/1189665190.db2.gz LRUHMAPOCVHXFS-CQSZACIVSA-N 0 0 383.416 0.299 50 0 GCAARN Cc1nnc([C@@H]2CCN(C(=O)c3c[nH]cn3)CCN2C(=O)c2cccnc2)[nH]1 ZINC000675013329 1189665500 /nfs/dbraw/zinc/66/55/00/1189665500.db2.gz JTMCPJWYJZLPKU-HNNXBMFYSA-N 0 0 380.412 0.961 50 0 GCAARN COCC(=O)N1C[C@H](c2nnc(C)o2)C2(C1)CCN(C(=O)c1cn[nH]c1)CC2 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398.529 0.837 50 0 GCAARN CN(C)C(=O)CCNC(=O)CCCn1cc(I)cn1 ZINC000675027298 1189678706 /nfs/dbraw/zinc/67/87/06/1189678706.db2.gz AEHWNGPERMHOLU-UHFFFAOYSA-N 0 0 378.214 0.862 50 0 GCAARN CN(Cc1cnc2ccccc2c1)C(=O)N[C@H]1C[C@H]2C(=O)N(C)CC(=O)N2C1 ZINC000584892056 1189702441 /nfs/dbraw/zinc/70/24/41/1189702441.db2.gz CPJXYDRETNXEFN-RDJZCZTQSA-N 0 0 381.436 0.818 50 0 GCAARN COCCN(Cc1ccc(C)s1)C(=O)N[C@H]1C[C@H]2C(=O)NCC(=O)N2C1 ZINC000584892517 1189702812 /nfs/dbraw/zinc/70/28/12/1189702812.db2.gz BWXVHGQKBBYUAB-JSGCOSHPSA-N 0 0 380.470 0.314 50 0 GCAARN Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCc3nncn3C)CC2)cc1 ZINC000584897866 1189703027 /nfs/dbraw/zinc/70/30/27/1189703027.db2.gz QLYRQJYVGUVBIF-UHFFFAOYSA-N 0 0 377.470 0.589 50 0 GCAARN O=C(NC1(Cc2ccc(Cl)cc2)CC1)N1CCN2C(=O)CNC(=O)[C@H]2C1 ZINC000584895850 1189704111 /nfs/dbraw/zinc/70/41/11/1189704111.db2.gz GOMSFMLMBOFSML-CQSZACIVSA-N 0 0 376.844 0.767 50 0 GCAARN COc1ccccc1OC1CN(C(=O)NC[C@H]2CN(S(C)(=O)=O)CCO2)C1 ZINC000584901089 1189704669 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/nfs/dbraw/zinc/25/77/90/570257790.db2.gz GJOSWDOMARBZAF-UHFFFAOYSA-N 0 0 385.486 0.838 50 0 GCAARN CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCOc2ccccc2)CC1 ZINC000001263970 570260206 /nfs/dbraw/zinc/26/02/06/570260206.db2.gz ZGBHMFCSYZVGQJ-UHFFFAOYSA-N 0 0 384.440 0.254 50 0 GCAARN C[N@@H+]1CCN(Cc2ccc(C(N)=O)cc2)C[C@]12CCC(=O)N(CC(=O)[O-])CC2 ZINC000107413393 570260953 /nfs/dbraw/zinc/26/09/53/570260953.db2.gz NXUHZIIENBOOPU-HXUWFJFHSA-N 0 0 388.468 0.369 50 0 GCAARN COCCN1CC[C@H](N2CCCN(S(=O)(=O)c3cccc(F)c3)CC2)C1=O ZINC000085824437 570262659 /nfs/dbraw/zinc/26/26/59/570262659.db2.gz JZLKNWJZRBPNOH-KRWDZBQOSA-N 0 0 399.488 0.769 50 0 GCAARN CN(C)S(=O)(=O)N1CCC[C@H](C(=O)N2CCN(c3ccccc3)CC2)C1 ZINC000020494753 570263875 /nfs/dbraw/zinc/26/38/75/570263875.db2.gz BEONPMPCJYXDMU-INIZCTEOSA-N 0 0 380.514 0.854 50 0 GCAARN Cc1ccc(NC(=O)Cn2cccc(S(=O)(=O)N3CCOCC3)c2=O)cc1 ZINC000049409321 570265796 /nfs/dbraw/zinc/26/57/96/570265796.db2.gz ZOBQHNYTUQQWCC-UHFFFAOYSA-N 0 0 391.449 0.816 50 0 GCAARN Cc1ccc(NC(=O)Cn2cc(S(=O)(=O)N3CCOCC3)ccc2=O)cc1 ZINC000049410550 570266447 /nfs/dbraw/zinc/26/64/47/570266447.db2.gz RSHCGXRHJZLIOH-UHFFFAOYSA-N 0 0 391.449 0.816 50 0 GCAARN COc1ccc(N([C@H](C)C(=O)NCCCN2CCOCC2)S(C)(=O)=O)cc1 ZINC000020567887 570268320 /nfs/dbraw/zinc/26/83/20/570268320.db2.gz FWRLKXVGBBTONT-OAHLLOKOSA-N 0 0 399.513 0.688 50 0 GCAARN CO[C@@H]1O[C@@H]2CC[C@@H]3[C@@H]2[C@@H]2[C@@H]4[C@@H]5[C@H]([C@@H]6CC[C@@H]7O[C@@H](OC)[C@](O)([C@H]34)[C@@H]5[C@H]67)[C@]21O ZINC000247885362 570273137 /nfs/dbraw/zinc/27/31/37/570273137.db2.gz RJJXWMZYJXNNPT-GHHBKFHRSA-N 0 0 390.476 0.995 50 0 GCAARN Cc1ccc(OC[C@@H](O)Cn2c3c([nH]c2=S)n(C)c(=O)n(C)c3=O)cc1 ZINC000012232428 570274159 /nfs/dbraw/zinc/27/41/59/570274159.db2.gz CSKIRMNFSLCSAV-NSHDSACASA-N 0 0 376.438 0.471 50 0 GCAARN Cn1c2[nH]c(SCC(=O)c3ccc4c(c3)OCCO4)nc2c(=O)n(C)c1=O ZINC000100659005 570274322 /nfs/dbraw/zinc/27/43/22/570274322.db2.gz OYHPHDDINNRMDM-UHFFFAOYSA-N 0 0 388.405 0.707 50 0 GCAARN COC(=O)C[C@@H](NC(=O)C1=CN2CCS(=O)(=O)N=C2C=C1)c1ccccc1 ZINC000012877302 570275159 /nfs/dbraw/zinc/27/51/59/570275159.db2.gz DPIDHLCVOPKZMY-OAHLLOKOSA-N 0 0 389.433 0.905 50 0 GCAARN CC1(C)C(=O)NCCN1C(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(F)cc1 ZINC000012234804 570276171 /nfs/dbraw/zinc/27/61/71/570276171.db2.gz KBHARVCVVDVJHR-CQSZACIVSA-N 0 0 383.445 0.716 50 0 GCAARN O=C(C[C@@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O)NCc1ccncc1 ZINC000020726174 570276961 /nfs/dbraw/zinc/27/69/61/570276961.db2.gz DDKMMPITUMGYHP-AWEZNQCLSA-N 0 0 382.376 0.937 50 0 GCAARN Cc1ccccc1N(CC(=O)N1CCN(c2ncccn2)CC1)S(C)(=O)=O ZINC000006648418 570279343 /nfs/dbraw/zinc/27/93/43/570279343.db2.gz OKXKAVOUPGXDEL-UHFFFAOYSA-N 0 0 389.481 0.900 50 0 GCAARN CN(C(=O)COC(=O)c1cc(=O)c2ccccc2o1)[C@@H]1CCS(=O)(=O)C1 ZINC000006169332 570279828 /nfs/dbraw/zinc/27/98/28/570279828.db2.gz BUNHVYORPCCQTQ-LLVKDONJSA-N 0 0 379.390 0.595 50 0 GCAARN O=C(N[C@@H](Cn1ccnc1)c1ccccc1)c1cn(CCN2CCOCC2)nn1 ZINC000020776911 570280061 /nfs/dbraw/zinc/28/00/61/570280061.db2.gz LSDGASIFMCDRGS-SFHVURJKSA-N 0 0 395.467 0.978 50 0 GCAARN COc1ccc(NC(=O)CSc2nc3c(cnn3CCO)c(=O)[nH]2)cc1 ZINC000015881220 570282938 /nfs/dbraw/zinc/28/29/38/570282938.db2.gz CBLGQODLAZIHMK-UHFFFAOYSA-N 0 0 375.410 0.851 50 0 GCAARN COCCn1nnnc1[C@@H]1CN(Cc2cnc(N3CCCC3)s2)CCO1 ZINC000214958832 570283000 /nfs/dbraw/zinc/28/30/00/570283000.db2.gz DPKFDJNHYZBJMA-AWEZNQCLSA-N 0 0 379.490 0.950 50 0 GCAARN CCn1nc(C)c(C(=O)N2C[C@H]3CC[C@@H](C2)C(=O)N3CC(=O)N(C)C)c1C ZINC000214968160 570283443 /nfs/dbraw/zinc/28/34/43/570283443.db2.gz QMBBVNRDJWQAHN-LSDHHAIUSA-N 0 0 375.473 0.671 50 0 GCAARN Nc1c(C(=O)CSc2nncn2Cc2ccco2)c(=O)[nH]c(=O)n1C1CC1 ZINC000012884871 570284749 /nfs/dbraw/zinc/28/47/49/570284749.db2.gz WQIGWDXJIYTMMK-UHFFFAOYSA-N 0 0 388.409 0.662 50 0 GCAARN COC[C@H](O)CNC(=O)COc1ccc2nc3n(c(=O)c2c1)CCCCC3 ZINC000012900229 570287779 /nfs/dbraw/zinc/28/77/79/570287779.db2.gz IOSMRLYTUVEKOG-CYBMUJFWSA-N 0 0 375.425 0.625 50 0 biogenic GCAARN CNC(=O)CCNC(=O)Nc1ccc(C)c(NC(=O)NCCC(=O)NC)c1 ZINC000051536030 570287844 /nfs/dbraw/zinc/28/78/44/570287844.db2.gz VKZKXIDXNRZDIG-UHFFFAOYSA-N 0 0 378.433 0.510 50 0 GCAARN COC[C@@H](O)CNC(=O)COc1ccc2nc3n(c(=O)c2c1)CCCCC3 ZINC000012900221 570287901 /nfs/dbraw/zinc/28/79/01/570287901.db2.gz IOSMRLYTUVEKOG-ZDUSSCGKSA-N 0 0 375.425 0.625 50 0 biogenic GCAARN COc1cc2c(cc1OC)CN1C(=O)N(CCCC(=O)NCCO)C(=O)[C@@H]1C2 ZINC000012902033 570288791 /nfs/dbraw/zinc/28/87/91/570288791.db2.gz BQIUWHXYFIWBAU-AWEZNQCLSA-N 0 0 391.424 0.281 50 0 biogenic GCAARN Cc1nc(CNC(=O)c2cccc(S(=O)(=O)NC[C@@H]3CCOC3)c2)no1 ZINC000215532642 570289761 /nfs/dbraw/zinc/28/97/61/570289761.db2.gz VTEJCKWPHCJTHL-LBPRGKRZSA-N 0 0 380.426 0.623 50 0 GCAARN O=C(N1CCOCC1)N1CCN(Cn2nc(-c3ccc(F)cc3)oc2=O)CC1 ZINC000012910459 570290811 /nfs/dbraw/zinc/29/08/11/570290811.db2.gz FYBHROMKHUJFKM-UHFFFAOYSA-N 0 0 391.403 0.670 50 0 GCAARN COc1cccc(OC)c1OC[C@@H]1CN(C[C@H](O)CN2CCOCC2)CCO1 ZINC000034667229 570292618 /nfs/dbraw/zinc/29/26/18/570292618.db2.gz WEYYEPFPEUQDMI-SJORKVTESA-N 0 0 396.484 0.477 50 0 GCAARN COCCn1nnnc1[C@@H]1CN(Cc2cc3c(cc2OC)OCO3)CCO1 ZINC000215859036 570292919 /nfs/dbraw/zinc/29/29/19/570292919.db2.gz PRIXGQJNZLVZCE-INIZCTEOSA-N 0 0 377.401 0.630 50 0 GCAARN NS(=O)(=O)c1ccc(C(=O)N2CCC[C@@H](C(=O)N3CCOCC3)C2)cc1 ZINC000215895103 570293191 /nfs/dbraw/zinc/29/31/91/570293191.db2.gz HRANWIUSFLMTFJ-CQSZACIVSA-N 0 0 381.454 0.045 50 0 GCAARN C[C@@H](Sc1n[nH]c(-c2cccs2)n1)C(=O)c1c(N)n(C)c(=O)n(C)c1=O ZINC000021615661 570293531 /nfs/dbraw/zinc/29/35/31/570293531.db2.gz SSUMAMDIYWUCCA-SSDOTTSWSA-N 0 0 392.466 0.876 50 0 GCAARN CN(C)S(=O)(=O)c1ccc(OCCn2nnn(-c3ccccc3)c2=O)cc1 ZINC000012921052 570295094 /nfs/dbraw/zinc/29/50/94/570295094.db2.gz YMFGUIMFHRFMAU-UHFFFAOYSA-N 0 0 389.437 0.758 50 0 GCAARN O=C(NCc1ccncn1)c1cccc(S(=O)(=O)NC[C@@H]2CCOC2)c1 ZINC000216060722 570295275 /nfs/dbraw/zinc/29/52/75/570295275.db2.gz XWCWONJXQKMNLH-ZDUSSCGKSA-N 0 0 376.438 0.721 50 0 GCAARN C[C@H]1C(=O)N(CC(=O)N2CCN(c3ncccn3)CC2)C(=O)N1c1ccccc1 ZINC000012923816 570295384 /nfs/dbraw/zinc/29/53/84/570295384.db2.gz JQRFABFVXVSBGE-HNNXBMFYSA-N 0 0 394.435 0.983 50 0 GCAARN CCCn1c(N)c(C(=O)CSc2nnnn2C2CCCC2)c(=O)n(C)c1=O ZINC000021738983 570295516 /nfs/dbraw/zinc/29/55/16/570295516.db2.gz SQCQZHPIRUPIPW-UHFFFAOYSA-N 0 0 393.473 0.616 50 0 GCAARN COc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H](C)n3cccn3)CC2)cc1 ZINC000012927001 570296780 /nfs/dbraw/zinc/29/67/80/570296780.db2.gz MGIJVYNIMMYSES-CQSZACIVSA-N 0 0 378.454 0.986 50 0 GCAARN Cn1cc(S(=O)(=O)N2CCN(C(=O)c3ccc(F)cc3)CC2)cc1C(N)=O ZINC000012927204 570297335 /nfs/dbraw/zinc/29/73/35/570297335.db2.gz PTPGEYLYTRUMHI-UHFFFAOYSA-N 0 0 394.428 0.410 50 0 GCAARN COCCN1CCN(C(=O)[C@@H]2CCN(c3ccc4c(c3)OCCO4)C2=O)CC1 ZINC000034695606 570298247 /nfs/dbraw/zinc/29/82/47/570298247.db2.gz MARNEBDXBOFUDM-INIZCTEOSA-N 0 0 389.452 0.601 50 0 GCAARN CS(=O)(=O)N1CCC[C@H]1C(=O)N1CCc2[nH]c(-c3cccnc3)nc2C1 ZINC000216550305 570302798 /nfs/dbraw/zinc/30/27/98/570302798.db2.gz DQWAQNBGWIUMCP-HNNXBMFYSA-N 0 0 375.454 0.780 50 0 GCAARN O=C(Cn1c(=O)oc2ccccc21)N[C@H]1CCN(c2nccn3cnnc23)C1 ZINC000575414566 570305118 /nfs/dbraw/zinc/30/51/18/570305118.db2.gz KPNPUKHAJKGTSW-LBPRGKRZSA-N 0 0 379.380 0.427 50 0 GCAARN O=C(Cn1c(=O)oc2ccccc21)N[C@@H]1CCN(c2nccn3cnnc23)C1 ZINC000575414563 570305180 /nfs/dbraw/zinc/30/51/80/570305180.db2.gz KPNPUKHAJKGTSW-GFCCVEGCSA-N 0 0 379.380 0.427 50 0 GCAARN COc1ccc(S(=O)(=O)NCc2nc(-c3cnn(C)c3)no2)cc1C(N)=O ZINC000575414739 570305503 /nfs/dbraw/zinc/30/55/03/570305503.db2.gz ODMRSJSLSQZRQH-UHFFFAOYSA-N 0 0 392.397 0.056 50 0 GCAARN CCOC(=O)NC(=O)COC(=O)CN1C(=O)N[C@@]2(C[C@H](C)CC(C)(C)C2)C1=O ZINC000022220149 570307762 /nfs/dbraw/zinc/30/77/62/570307762.db2.gz ARCGMOATVIGETD-ADLMAVQZSA-N 0 0 397.428 0.939 50 0 GCAARN CCOc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)NCc2cnn(C)c2)cc1 ZINC000014952074 570313613 /nfs/dbraw/zinc/31/36/13/570313613.db2.gz TUNVLRSUBPQUCY-SFHVURJKSA-N 0 0 385.468 0.826 50 0 GCAARN C[C@H](OC(=O)c1ccc(NC(N)=O)cc1)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1 ZINC000012944824 570316532 /nfs/dbraw/zinc/31/65/32/570316532.db2.gz HRWIFCKCIXGLJF-GXFFZTMASA-N 0 0 383.426 0.368 50 0 GCAARN C[C@H](c1nc2ccccc2c(=O)[nH]1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 ZINC000022775795 570327023 /nfs/dbraw/zinc/32/70/23/570327023.db2.gz RFAGFDWGNDQBQH-ZIAGYGMSSA-N 0 0 376.482 0.789 50 0 GCAARN C[C@H](c1nc2ccccc2c(=O)[nH]1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 ZINC000022775806 570327049 /nfs/dbraw/zinc/32/70/49/570327049.db2.gz RFAGFDWGNDQBQH-KGLIPLIRSA-N 0 0 376.482 0.789 50 0 GCAARN COc1nc(CNC(=O)[C@@H]2CC(=O)N(c3ccc(F)cc3)C2)nc(N(C)C)n1 ZINC000575603969 570327914 /nfs/dbraw/zinc/32/79/14/570327914.db2.gz MYMFOEVINFCMCT-LLVKDONJSA-N 0 0 388.403 0.755 50 0 GCAARN C[C@@H](C(=O)NC(=O)NC1CCCCC1)N1CCN(CC(=O)NC2CC2)CC1 ZINC000022788689 570327942 /nfs/dbraw/zinc/32/79/42/570327942.db2.gz WGQGYTZSSFZLMP-AWEZNQCLSA-N 0 0 379.505 0.430 50 0 GCAARN COc1nc(CNC(=O)Cn2cnc3ccccc3c2=O)nc(N2CCCC2)n1 ZINC000575605574 570328499 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O=C(CSc1ncccn1)N1CCN(c2ccc(-n3cncn3)nn2)CC1 ZINC000575610629 570333846 /nfs/dbraw/zinc/33/38/46/570333846.db2.gz LXICWQBCDFFPJK-UHFFFAOYSA-N 0 0 383.441 0.288 50 0 GCAARN CCOC(=O)[C@H]1CCCN(C(=O)C2CN(c3cc(-n4cncn4)ncn3)C2)C1 ZINC000575610611 570333919 /nfs/dbraw/zinc/33/39/19/570333919.db2.gz WIAHTNWBCPRTKJ-ZDUSSCGKSA-N 0 0 385.428 0.295 50 0 GCAARN COC1CCN(C2CN(S(=O)(=O)c3ccc4oc(=O)n(C)c4c3)C2)CC1 ZINC000575610548 570334547 /nfs/dbraw/zinc/33/45/47/570334547.db2.gz KLYJXKHRNNICFW-UHFFFAOYSA-N 0 0 381.454 0.615 50 0 GCAARN COC(=O)[C@@H](CN1CCN(CC(=O)NC(C)(C)C)CC1)[C@H](O)c1ccncc1 ZINC000022922027 570335483 /nfs/dbraw/zinc/33/54/83/570335483.db2.gz JMTXEBRTWXUXRZ-FUHWJXTLSA-N 0 0 392.500 0.437 50 0 GCAARN NC(=O)COc1ccc(S(=O)(=O)N2CC[C@H](Oc3ccncn3)C2)cc1 ZINC000575612234 570337125 /nfs/dbraw/zinc/33/71/25/570337125.db2.gz JXLKVLPBONNOJF-ZDUSSCGKSA-N 0 0 378.410 0.183 50 0 GCAARN CS(=O)(=O)N1CCC(C(=O)NCCn2cc(-c3ccncc3)cn2)CC1 ZINC000575612680 570337626 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O=C(Cn1cccnc1=O)NC1CCN(S(=O)(=O)c2ccccc2)CC1 ZINC000097717356 570251251 /nfs/dbraw/zinc/25/12/51/570251251.db2.gz KLKBYFNYZGCTQZ-UHFFFAOYSA-N 0 0 376.438 0.213 50 0 GCAARN O=C(Cn1ncn2nccc2c1=O)N1CCN(Cc2ccc(Cl)cc2)CC1 ZINC000112229752 570252898 /nfs/dbraw/zinc/25/28/98/570252898.db2.gz LQRBCPWAAKEFAI-UHFFFAOYSA-N 0 0 386.843 0.889 50 0 GCAARN NS(=O)(=O)c1ccc(CNC(=O)CN2CCN(c3ccccc3)C2=O)cc1 ZINC000049026090 570259245 /nfs/dbraw/zinc/25/92/45/570259245.db2.gz JNTXNRDNAJDVGC-UHFFFAOYSA-N 0 0 388.449 0.892 50 0 GCAARN Cc1c(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)nnn1-c1nccs1 ZINC000049032391 570261400 /nfs/dbraw/zinc/26/14/00/570261400.db2.gz KJRKCBMUMYXTHU-UHFFFAOYSA-N 0 0 392.466 0.652 50 0 GCAARN C[C@@H](OC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)C(N)=O ZINC000012851884 570266186 /nfs/dbraw/zinc/26/61/86/570266186.db2.gz CGEJOOGBWDMBOJ-LLVKDONJSA-N 0 0 398.437 0.276 50 0 GCAARN Cc1cc(N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)n2ncnc2n1 ZINC000012852453 570266595 /nfs/dbraw/zinc/26/65/95/570266595.db2.gz 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570530548 /nfs/dbraw/zinc/53/05/48/570530548.db2.gz IOEKZTIAQXJRLJ-UHFFFAOYSA-N 0 0 398.394 0.958 50 0 GCAARN CN(CC(=O)Nc1cccc(F)c1)CC(=O)Nc1cccc(S(N)(=O)=O)c1 ZINC000005262126 570531777 /nfs/dbraw/zinc/53/17/77/570531777.db2.gz VYKSDRFVMQTFGN-UHFFFAOYSA-N 0 0 394.428 0.982 50 0 GCAARN O=C(CCC(=O)NCc1ccc2c(c1)OCO2)NCCCN1CCOCC1 ZINC000023234577 570533961 /nfs/dbraw/zinc/53/39/61/570533961.db2.gz QEWSJNDGRIKLCJ-UHFFFAOYSA-N 0 0 377.441 0.650 50 0 GCAARN Cn1c2ncn(CC(=O)NCCSCc3ccccc3)c2c(=O)n(C)c1=O ZINC000005267306 570534002 /nfs/dbraw/zinc/53/40/02/570534002.db2.gz SQJIEPFLYNNPLL-UHFFFAOYSA-N 0 0 387.465 0.483 50 0 GCAARN COC(=O)Cn1c(=O)c2c(nc3n2CCCN3c2cccc(C)c2)n(C)c1=O ZINC000008654385 570536324 /nfs/dbraw/zinc/53/63/24/570536324.db2.gz MMTIPYXAXCIFJB-UHFFFAOYSA-N 0 0 383.408 0.920 50 0 GCAARN COC(=O)c1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H](C(N)=O)[C@H]2C(N)=O)cc1 ZINC000109794938 570542346 /nfs/dbraw/zinc/54/23/46/570542346.db2.gz FDRDLEDRBRPMKE-LPEHRKFASA-N 0 0 393.446 0.416 50 0 GCAARN COc1ccc(S(=O)(=O)N2CCN(CC(=O)NCC(F)(F)F)CC2)cc1 ZINC000034859834 570545383 /nfs/dbraw/zinc/54/53/83/570545383.db2.gz NYPACQZJNLCHEB-UHFFFAOYSA-N 0 0 395.403 0.680 50 0 GCAARN O=C(COC(=O)C[C@H]1Sc2ccccc2NC1=O)N[C@H]1CCS(=O)(=O)C1 ZINC000005289409 570549752 /nfs/dbraw/zinc/54/97/52/570549752.db2.gz FZRZMIRZLKHGNR-GXFFZTMASA-N 0 0 398.462 0.336 50 0 GCAARN Cn1c2ncccc2cc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)c1=O ZINC000005303758 570550153 /nfs/dbraw/zinc/55/01/53/570550153.db2.gz BIKWOEGNRONRKY-UHFFFAOYSA-N 0 0 386.433 0.553 50 0 GCAARN COc1cc(C)cc2oc(=O)c(CC(=O)N[C@@H]3CS(=O)(=O)C[C@H]3O)c(C)c12 ZINC000009134617 570550449 /nfs/dbraw/zinc/55/04/49/570550449.db2.gz NQBXDVYBKVTZNE-CHWSQXEVSA-N 0 0 395.433 0.235 50 0 GCAARN CC(=O)[C@H](C)n1c(CN2C[C@H](C)O[C@@H](C)C2)nc2c1c(=O)n(C)c(=O)n2C ZINC000035851754 570558265 /nfs/dbraw/zinc/55/82/65/570558265.db2.gz JWFHZPWCTJXYPS-SRVKXCTJSA-N 0 0 377.445 0.193 50 0 GCAARN CC(C)[C@@H](CNC(=O)Nc1ccc(S(N)(=O)=O)cc1)[NH+]1CCN(C)CC1 ZINC000022916396 570572248 /nfs/dbraw/zinc/57/22/48/570572248.db2.gz JNESWUFHRIZIHO-MRXNPFEDSA-N 0 0 383.518 0.728 50 0 GCAARN O=C(Nc1ccc2c(c1)OCCO2)[C@@H]1CSCN1C(=O)[C@H]1CCC(=O)N1 ZINC000006759631 570573993 /nfs/dbraw/zinc/57/39/93/570573993.db2.gz MRPHIBIGVWONBW-NEPJUHHUSA-N 0 0 377.422 0.576 50 0 GCAARN CCn1c2sc3c(c2c(=O)n(CC(=O)NCCO)c1=O)CC(C)(C)OC3 ZINC000006764607 570576095 /nfs/dbraw/zinc/57/60/95/570576095.db2.gz HBMNMLXTDWAHRW-UHFFFAOYSA-N 0 0 381.454 0.204 50 0 GCAARN CC1(C)C(C(=O)N2CCc3nnc(CNC(=O)[C@@H]4CCOC4)n3CC2)C1(C)C ZINC000011782416 570582572 /nfs/dbraw/zinc/58/25/72/570582572.db2.gz DYTHJNXRPQRGGT-CYBMUJFWSA-N 0 0 389.500 0.998 50 0 GCAARN COc1ccc(NS(=O)(=O)c2cccc(C(=O)NC[C@](C)(O)CO)c2)cc1 ZINC000225554584 570587494 /nfs/dbraw/zinc/58/74/94/570587494.db2.gz JVYCDIQCFVIAOP-SFHVURJKSA-N 0 0 394.449 0.969 50 0 GCAARN C[C@@]1(C(=O)N2CCN(Cc3cc(=O)n4ccsc4n3)CC2)CCC(=O)NC1 ZINC000225568175 570589466 /nfs/dbraw/zinc/58/94/66/570589466.db2.gz OIUKMOCUGYOWOT-GOSISDBHSA-N 0 0 389.481 0.317 50 0 GCAARN CN(C)C(=O)COC(=O)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1 ZINC000005435760 570592301 /nfs/dbraw/zinc/59/23/01/570592301.db2.gz OOMQPGULNREGIG-UHFFFAOYSA-N 0 0 379.438 0.479 50 0 GCAARN Cc1nn(C)cc1S(=O)(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1 ZINC000006788509 570594130 /nfs/dbraw/zinc/59/41/30/570594130.db2.gz HSENZPSPXSBOCT-UHFFFAOYSA-N 0 0 398.510 0.732 50 0 GCAARN C[C@@H](CS(=O)(=O)c1ccc(F)cc1)C(=O)N1CCN2C(=O)N(C)C[C@H]2C1 ZINC000225619711 570595155 /nfs/dbraw/zinc/59/51/55/570595155.db2.gz QSGSYSICPOPVPN-JSGCOSHPSA-N 0 0 383.445 0.814 50 0 GCAARN CCOc1ccc(CN2CCNC(=O)[C@H]2CC(=O)N2CCC(O)CC2)cc1 ZINC000012028956 570599571 /nfs/dbraw/zinc/59/95/71/570599571.db2.gz KCNQPYAITQFNQL-GOSISDBHSA-N 0 0 375.469 0.759 50 0 GCAARN CN(CCc1cnn(C)c1)C(=O)C[C@@H]1C(=O)NCCN1CCc1ccccc1 ZINC000012074886 570605092 /nfs/dbraw/zinc/60/50/92/570605092.db2.gz VUINVJNAVDWXGL-LJQANCHMSA-N 0 0 383.496 0.854 50 0 GCAARN CCC(CC)NC(=O)COC(=O)[C@@H](C)NC1=NS(=O)(=O)c2ccccc21 ZINC000003380707 570606377 /nfs/dbraw/zinc/60/63/77/570606377.db2.gz PFQPXBWAAPBBIK-LLVKDONJSA-N 0 0 381.454 0.962 50 0 GCAARN Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O ZINC000003512861 570610103 /nfs/dbraw/zinc/61/01/03/570610103.db2.gz MMXVZIJMLJQPRY-UHFFFAOYSA-N 0 0 398.375 0.669 50 0 GCAARN CC(=O)N[C@@H]1[C@H](OC(C)C)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000169683061 570612801 /nfs/dbraw/zinc/61/28/01/570612801.db2.gz KMIQMFHPUJUDMC-DRRXZNNHSA-N 0 0 389.401 0.068 50 0 biogenic GCAARN O=C(Cc1noc(C(=O)NCCN2CCOCC2)n1)Nc1ccc(F)cc1F ZINC000036352813 570634325 /nfs/dbraw/zinc/63/43/25/570634325.db2.gz KPZJPMBREUNIID-UHFFFAOYSA-N 0 0 395.366 0.591 50 0 GCAARN CCS(=O)(=O)c1ncc(CN(C[C@H]2CCC(=O)N2)C(C)C)n1CCOC ZINC000012299723 570635399 /nfs/dbraw/zinc/63/53/99/570635399.db2.gz LAOIMNZAAVLPOO-CQSZACIVSA-N 0 0 386.518 0.812 50 0 GCAARN O=C(CN1CCN(S(=O)(=O)N2CCCC2)CC1)NCc1ccccc1F ZINC000044896938 570639459 /nfs/dbraw/zinc/63/94/59/570639459.db2.gz MMWRRRNAWXVKBH-UHFFFAOYSA-N 0 0 384.477 0.400 50 0 GCAARN COc1ccccc1-c1ccc(=O)n(CC(=O)N(C)[C@H]2CCS(=O)(=O)C2)n1 ZINC000044900819 570640408 /nfs/dbraw/zinc/64/04/08/570640408.db2.gz RJDATVXXSQPPCL-ZDUSSCGKSA-N 0 0 391.449 0.564 50 0 GCAARN O=C1Nc2ccccc2[C@@]12Nc1ccccc1C(=O)N2CCCN1CCOCC1 ZINC000036359154 570640533 /nfs/dbraw/zinc/64/05/33/570640533.db2.gz WYHAMPRYZVZYSY-QFIPXVFZSA-N 0 0 392.459 0.773 50 0 GCAARN O=C(NCCCN1CCOCC1)c1nc(CS(=O)(=O)c2ccccc2)no1 ZINC000021096827 570642083 /nfs/dbraw/zinc/64/20/83/570642083.db2.gz HGQFAPMPYHNAGF-UHFFFAOYSA-N 0 0 394.453 0.496 50 0 GCAARN O=C(CNC(=O)N[C@@H]1CCS(=O)(=O)C1)N1CCC(Cc2ccccc2)CC1 ZINC000036365048 570644045 /nfs/dbraw/zinc/64/40/45/570644045.db2.gz YCXXKUAYDGLJOW-QGZVFWFLSA-N 0 0 393.509 0.954 50 0 GCAARN O=C(CNC(=O)Cn1nnc2ccccc2c1=O)NCCCc1ccccc1 ZINC000036366363 570645381 /nfs/dbraw/zinc/64/53/81/570645381.db2.gz HARGDRRSMVGACC-UHFFFAOYSA-N 0 0 379.420 0.657 50 0 GCAARN CN(CC(=O)NCCc1cnn(-c2ccccc2)c1)[C@H]1CCS(=O)(=O)C1 ZINC000042385937 570645920 /nfs/dbraw/zinc/64/59/20/570645920.db2.gz VSIKLQWIBQRTQU-KRWDZBQOSA-N 0 0 376.482 0.650 50 0 GCAARN COc1ccc(S(=O)(=O)Nc2ccc3nc[nH]c(=O)c3c2)cc1-n1cnnn1 ZINC000012371428 570647527 /nfs/dbraw/zinc/64/75/27/570647527.db2.gz MKTIQTAESYSGIE-UHFFFAOYSA-N 0 0 399.392 0.708 50 0 GCAARN COc1cc(-c2[nH]c3nc(N)[nH]c(=O)c3c2-c2c(N)[nH]c(N)nc2=O)ccc1O ZINC000012419090 570657197 /nfs/dbraw/zinc/65/71/97/570657197.db2.gz NDFVOZQCHYBCLA-UHFFFAOYSA-N 0 0 396.367 0.129 50 0 GCAARN C[C@@H]1CN(C(=O)Cn2nnc(-c3ccc(S(C)(=O)=O)cc3)n2)C[C@H](C)O1 ZINC000012417916 570657356 /nfs/dbraw/zinc/65/73/56/570657356.db2.gz VNVVVOPRQHBSTJ-TXEJJXNPSA-N 0 0 379.442 0.379 50 0 GCAARN CC(=O)N1CCCN(C(=O)C[C@@H]2C(=O)NCCN2Cc2ccccc2C)CC1 ZINC000012437720 570662633 /nfs/dbraw/zinc/66/26/33/570662633.db2.gz WMHHEQWSWPMBMU-LJQANCHMSA-N 0 0 386.496 0.766 50 0 GCAARN O=C(C[C@@H]1C(=O)NCCN1Cc1ccccc1)N1CCN(C2CCCC2)C(=O)C1 ZINC000012438979 570663588 /nfs/dbraw/zinc/66/35/88/570663588.db2.gz FWVUSLKSWBBRNH-LJQANCHMSA-N 0 0 398.507 0.991 50 0 GCAARN COCCNC(=O)CN1C2=C(C(=O)OC2)[C@H](c2ccccc2OC)NC1=O ZINC000169765359 570672091 /nfs/dbraw/zinc/67/20/91/570672091.db2.gz PVTULKWFKVIIHW-INIZCTEOSA-N 0 0 375.381 0.335 50 0 GCAARN CC(C)N(C[C@H]1CCC(=O)N1)C(=O)Cn1nnnc1CN1CCC(C)CC1 ZINC000012474740 570673288 /nfs/dbraw/zinc/67/32/88/570673288.db2.gz YXGDFYFNELVZMQ-OAHLLOKOSA-N 0 0 377.493 0.421 50 0 GCAARN COC(=O)CN(C)C(=O)C[C@H]1C(=O)NCCN1Cc1ccc(OC)c(C)c1C ZINC000012437447 570675924 /nfs/dbraw/zinc/67/59/24/570675924.db2.gz YHPIZFWOPLGYCZ-INIZCTEOSA-N 0 0 391.468 0.634 50 0 GCAARN COc1cccc(N2CCN(Cc3nc(N)nc(N4CCOCC4)n3)CC2)c1 ZINC000054313817 570677289 /nfs/dbraw/zinc/67/72/89/570677289.db2.gz VABLTVCUSCPUOY-UHFFFAOYSA-N 0 0 385.472 0.621 50 0 GCAARN CCc1ccc(CNC(=O)CN2C(=O)NC3(CCS(=O)(=O)CC3)C2=O)cc1 ZINC000169772476 570684205 /nfs/dbraw/zinc/68/42/05/570684205.db2.gz DSKMYWVPSGOQGF-UHFFFAOYSA-N 0 0 393.465 0.364 50 0 GCAARN CCCNC(=O)c1ccc(CN2C(=O)NC3(CCS(=O)(=O)CC3)C2=O)cc1 ZINC000169772493 570684343 /nfs/dbraw/zinc/68/43/43/570684343.db2.gz MBMACBCBYZKJML-UHFFFAOYSA-N 0 0 393.465 0.826 50 0 GCAARN COCCN1CCN(C(=O)C[C@@H]2C(=O)NCCN2Cc2ccc(F)cc2)CC1 ZINC000012587026 570685405 /nfs/dbraw/zinc/68/54/05/570685405.db2.gz HAWXAXSQNAPPLD-GOSISDBHSA-N 0 0 392.475 0.307 50 0 GCAARN CCOc1ccccc1OCC(=O)NC1(C(=O)OC)CCS(=O)(=O)CC1 ZINC000240871399 570685489 /nfs/dbraw/zinc/68/54/89/570685489.db2.gz IKHJGFZAJGQUSL-UHFFFAOYSA-N 0 0 385.438 0.701 50 0 GCAARN CC1CCN(Cc2nnnn2CC(=O)N2CCN(c3ccccn3)CC2)CC1 ZINC000012613246 570691040 /nfs/dbraw/zinc/69/10/40/570691040.db2.gz QKRMHYQVSMKGIS-UHFFFAOYSA-N 0 0 384.488 0.649 50 0 GCAARN Cc1cccn2cc(CN3CCN(S(=O)(=O)N4CCOCC4)CC3)nc12 ZINC000244605535 570694305 /nfs/dbraw/zinc/69/43/05/570694305.db2.gz FAIHLUHPACFXGI-UHFFFAOYSA-N 0 0 379.486 0.337 50 0 GCAARN COCc1nnc(NC(=O)CN2CCN(c3ncnc(C)c3C)CC2)s1 ZINC000244748639 570696304 /nfs/dbraw/zinc/69/63/04/570696304.db2.gz OLOSIGPIRSKYTF-UHFFFAOYSA-N 0 0 377.474 0.852 50 0 GCAARN CN1CCN(S(=O)(=O)N[C@@H](c2ccc3c(c2)CCO3)[C@H]2C[C@@H](O)C2)CC1 ZINC000244796054 570696858 /nfs/dbraw/zinc/69/68/58/570696858.db2.gz RRYUZLSLKBMJNU-JZXOWHBKSA-N 0 0 381.498 0.515 50 0 GCAARN CS(=O)(=O)NC[C@@H]1CCCN(C(=O)c2ccc(N3CCNC3=O)cc2)C1 ZINC000058106405 570709295 /nfs/dbraw/zinc/70/92/95/570709295.db2.gz MNDULQFPEOBYME-ZDUSSCGKSA-N 0 0 380.470 0.618 50 0 GCAARN Cc1cn2c(nc3c2c(=O)n(CC(N)=O)c(=O)n3C)n1-c1cccc(C)c1C ZINC000004370352 570711986 /nfs/dbraw/zinc/71/19/86/570711986.db2.gz JPAXETFTDJDSFJ-UHFFFAOYSA-N 0 0 380.408 0.549 50 0 GCAARN Cn1c(N)c(C(=O)COC(=O)c2cc3c(s2)CCCC3)c(=O)n(C)c1=O ZINC000006942249 570715368 /nfs/dbraw/zinc/71/53/68/570715368.db2.gz BXSWSCCBQVPEPM-UHFFFAOYSA-N 0 0 377.422 0.646 50 0 GCAARN C[C@H](c1nc(N)nc(N(C)C)n1)N1CCN(S(=O)(=O)c2ccccc2)CC1 ZINC000012801623 570718104 /nfs/dbraw/zinc/71/81/04/570718104.db2.gz LBJMXQMAAGPQGK-CYBMUJFWSA-N 0 0 391.501 0.587 50 0 GCAARN Cc1cccc(NC(=O)CN2CCN([C@@H]3CS(=O)(=O)C[C@H]3O)CC2)c1C ZINC000058229678 570721898 /nfs/dbraw/zinc/72/18/98/570721898.db2.gz IKBVLQGOADPIHJ-IAGOWNOFSA-N 0 0 381.498 0.017 50 0 GCAARN Cc1cccc(NC(=O)CN2CCN([C@H]3CS(=O)(=O)C[C@@H]3O)CC2)c1C ZINC000058229675 570722318 /nfs/dbraw/zinc/72/23/18/570722318.db2.gz IKBVLQGOADPIHJ-IRXDYDNUSA-N 0 0 381.498 0.017 50 0 GCAARN COC(=O)c1ccc(S(=O)(=O)Nc2ccc(CC(=O)NCCO)cc2)cc1 ZINC000052025813 570724166 /nfs/dbraw/zinc/72/41/66/570724166.db2.gz XHMBKAHVKVAFLN-UHFFFAOYSA-N 0 0 392.433 0.925 50 0 GCAARN COCCn1cnnc1CN(C)Cc1cc(=O)n2nc(C3CC3)sc2n1 ZINC000252480503 570728274 /nfs/dbraw/zinc/72/82/74/570728274.db2.gz CBDOZVYJYAQZLX-UHFFFAOYSA-N 0 0 375.458 0.898 50 0 GCAARN COCCn1c(CO)nnc1[C@H]1C[C@H](NC(=O)c2ccc(OC)c(O)c2)C1 ZINC000252522849 570729324 /nfs/dbraw/zinc/72/93/24/570729324.db2.gz BHLCFCCDYROLEL-JOCQHMNTSA-N 0 0 376.413 0.807 50 0 GCAARN O=C(CC[C@H]1NC(=O)NC1=O)N1CCN(CCOc2ccc(Cl)cc2)CC1 ZINC000032678532 570729637 /nfs/dbraw/zinc/72/96/37/570729637.db2.gz OMJRTGYXMVTYEB-OAHLLOKOSA-N 0 0 394.859 0.851 50 0 GCAARN 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CCN(C(=O)CSc1nnnn1-c1ccccc1)[C@H]1CCS(=O)(=O)C1 ZINC000006144848 530670809 /nfs/dbraw/zinc/67/08/09/530670809.db2.gz LKMYJZWOPGIMKQ-ZDUSSCGKSA-N 0 0 381.483 0.790 50 0 GCAARN COC(=O)CN1CCN(S(=O)(=O)c2ccc(Br)s2)CC1 ZINC000035269390 530672971 /nfs/dbraw/zinc/67/29/71/530672971.db2.gz DSYYZBSWYRQDIM-UHFFFAOYSA-N 0 0 383.289 0.990 50 0 GCAARN COc1ccc(S(=O)(=O)NC2CCN(S(C)(=O)=O)CC2)cc1OC ZINC000012945007 530694260 /nfs/dbraw/zinc/69/42/60/530694260.db2.gz BOFMFMPSXNNXAX-UHFFFAOYSA-N 0 0 378.472 0.406 50 0 GCAARN COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)C[C@H]1CCS(=O)(=O)C1 ZINC000007921980 530774156 /nfs/dbraw/zinc/77/41/56/530774156.db2.gz GBKLVZCTBJPQKN-LLVKDONJSA-N 0 0 390.483 0.709 50 0 GCAARN Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3cc[nH]n3)CC2)cc1F ZINC000253419189 530802682 /nfs/dbraw/zinc/80/26/82/530802682.db2.gz KKDUDXZWRWPPLK-UHFFFAOYSA-N 0 0 388.446 0.552 50 0 GCAARN COc1ccccc1S(=O)(=O)NC1CCN([C@H]2CCS(=O)(=O)C2)CC1 ZINC000575609684 530788322 /nfs/dbraw/zinc/78/83/22/530788322.db2.gz 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530915763 /nfs/dbraw/zinc/91/57/63/530915763.db2.gz ZCROHLRAVOVCEO-NSHDSACASA-N 0 0 391.243 0.646 50 0 GCAARN C[C@H]1CN(S(=O)(=O)c2cc(S(C)(=O)=O)ccc2Br)CCN1 ZINC000237693369 530915827 /nfs/dbraw/zinc/91/58/27/530915827.db2.gz FUQPRQFCWZFLOL-VIFPVBQESA-N 0 0 397.316 0.835 50 0 GCAARN COc1ncc(Br)cc1CNC(=O)N[C@H]1COC[C@H]1n1ccnn1 ZINC000624030529 530917567 /nfs/dbraw/zinc/91/75/67/530917567.db2.gz ZYCGGQFNMQRHJU-NWDGAFQWSA-N 0 0 397.233 0.884 50 0 GCAARN CC(=O)Nc1cc(S(=O)(=O)N2CCC[C@@H]2CS(N)(=O)=O)ccc1F ZINC000095461731 530919012 /nfs/dbraw/zinc/91/90/12/530919012.db2.gz GNVSGFJGCGLMAR-SNVBAGLBSA-N 0 0 379.435 0.226 50 0 GCAARN CN(C)S(=O)(=O)N1CCN(Cc2nnnn2-c2ccc(Cl)cc2)CC1 ZINC000021149525 530921830 /nfs/dbraw/zinc/92/18/30/530921830.db2.gz HHZGFKALCYHMJZ-UHFFFAOYSA-N 0 0 385.881 0.240 50 0 GCAARN CN(CC(=O)NCCN1CCOCC1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000021548623 530923321 /nfs/dbraw/zinc/92/33/21/530923321.db2.gz NTBSBACXVOPSOT-UHFFFAOYSA-N 0 0 375.878 0.409 50 0 GCAARN O=C(CN1CCOCC1)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1 ZINC000021890921 530925044 /nfs/dbraw/zinc/92/50/44/530925044.db2.gz IXPLXWMMESDEMY-UHFFFAOYSA-N 0 0 387.889 0.505 50 0 GCAARN O=C1CCCN1Cc1cn(C2CN(S(=O)(=O)CCC(F)(F)F)C2)nn1 ZINC000225634170 530927789 /nfs/dbraw/zinc/92/77/89/530927789.db2.gz BVNJPFXROPYXBL-UHFFFAOYSA-N 0 0 381.380 0.539 50 0 GCAARN CC(=O)NCCNS(=O)(=O)c1cc2c(cc1Br)OCCO2 ZINC000057922063 530937112 /nfs/dbraw/zinc/93/71/12/530937112.db2.gz FMOOGCUVLNYWPW-UHFFFAOYSA-N 0 0 379.232 0.635 50 0 GCAARN COc1ccc(CS(=O)(=O)CC(=O)NC(N)=O)c(Br)c1OC ZINC000058046028 530937495 /nfs/dbraw/zinc/93/74/95/530937495.db2.gz JILXGOPGELWCAT-UHFFFAOYSA-N 0 0 395.231 0.576 50 0 GCAARN CCn1c2ccc(S(=O)(=O)N3CCOCC3)cc2nc1SCC(N)=O ZINC000003348497 530937953 /nfs/dbraw/zinc/93/79/53/530937953.db2.gz INNMTKLBZZMCMN-UHFFFAOYSA-N 0 0 384.483 0.655 50 0 GCAARN CC(C)NC(=O)NC(=O)COC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1 ZINC000003377055 530938687 /nfs/dbraw/zinc/93/86/87/530938687.db2.gz UCAMTWLKFUBGGT-UHFFFAOYSA-N 0 0 377.806 0.378 50 0 GCAARN CS(=O)(=O)NOCC(=O)NCCNc1ncc(C(F)(F)F)cc1Cl ZINC000003470075 530938922 /nfs/dbraw/zinc/93/89/22/530938922.db2.gz HVIWMWNKNQQWQN-UHFFFAOYSA-N 0 0 390.771 0.763 50 0 GCAARN C[C@@H]1C[C@@H](CCC(=O)NC(=S)Nc2ccc(S(N)(=O)=O)cc2)C(=O)O1 ZINC000003647710 530939207 /nfs/dbraw/zinc/93/92/07/530939207.db2.gz XQSIJUBEPBPURX-NXEZZACHSA-N 0 0 385.467 0.879 50 0 GCAARN Nc1nc(CCCNC(=O)C2CCN([C@H]3CCS(=O)(=O)C3)CC2)cs1 ZINC000670448895 530939436 /nfs/dbraw/zinc/93/94/36/530939436.db2.gz LRMXFBAJHAHSOG-AWEZNQCLSA-N 0 0 386.543 0.673 50 0 GCAARN CC(C)CNS(=O)(=O)c1cccc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)c1 ZINC000031772700 530940603 /nfs/dbraw/zinc/94/06/03/530940603.db2.gz ORZNALWCWIBEOU-AWEZNQCLSA-N 0 0 395.524 0.582 50 0 GCAARN CC(=O)N[C@@H]1[C@H](OCc2ccc(Cl)cc2Cl)O[C@H](CO)[C@@H](O)[C@H]1O ZINC000245231363 530951594 /nfs/dbraw/zinc/95/15/94/530951594.db2.gz CIHDSPCYFDFWRF-QKGCVVFFSA-N 0 0 380.224 0.454 50 0 GCAARN O=C(N[C@@H]1CCS(=O)(=O)C1)[C@@H]1CS[C@@H](Cc2ccccc2F)C(=O)N1 ZINC000040057146 530979355 /nfs/dbraw/zinc/97/93/55/530979355.db2.gz RMPAXODTHTVZSS-XBFCOCLRSA-N 0 0 386.470 0.272 50 0 GCAARN COc1ccc(OC)c(S(=O)(=O)N2CCCC[C@H]2CNS(C)(=O)=O)c1 ZINC000040081938 530979604 /nfs/dbraw/zinc/97/96/04/530979604.db2.gz JUMRHQXRBYYOSB-LBPRGKRZSA-N 0 0 392.499 0.796 50 0 GCAARN CS(=O)(=O)Nc1cccc(C(=O)NC2CCN(S(C)(=O)=O)CC2)c1 ZINC000040062156 530979706 /nfs/dbraw/zinc/97/97/06/530979706.db2.gz IRWSBVFLWJWOIZ-UHFFFAOYSA-N 0 0 375.472 0.212 50 0 GCAARN O=C(CN1CCNCC1=O)N1CCO[C@H](c2ccccc2Br)C1 ZINC000236587844 530966336 /nfs/dbraw/zinc/96/63/36/530966336.db2.gz IHDYSRGUQOXCNK-AWEZNQCLSA-N 0 0 382.258 0.781 50 0 GCAARN CNc1snc(C)c1C(=O)O[C@H](C)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1 ZINC000008752770 530966495 /nfs/dbraw/zinc/96/64/95/530966495.db2.gz ZXVQYQYUWMCBJV-NXEZZACHSA-N 0 0 375.472 0.684 50 0 GCAARN CS[C@@H]1CN(S(=O)(=O)c2ccccc2S(C)(=O)=O)C[C@H]1N(C)C ZINC000252517565 530995923 /nfs/dbraw/zinc/99/59/23/530995923.db2.gz LPGTXXJKVXRSNJ-VXGBXAGGSA-N 0 0 378.541 0.756 50 0 GCAARN COc1ccc(S(=O)(=O)NCCC(=O)N=c2sccn2C)cc1OC ZINC000252497887 530987963 /nfs/dbraw/zinc/98/79/63/530987963.db2.gz GQDKVMDNHSSAQH-UHFFFAOYSA-N 0 0 385.467 0.900 50 0 GCAARN Cn1nccc1S(=O)(=O)N1CCc2cc(S(N)(=O)=O)c(Cl)cc21 ZINC000528552016 531013369 /nfs/dbraw/zinc/01/33/69/531013369.db2.gz YHXXIIWYCPLNGG-UHFFFAOYSA-N 0 0 376.847 0.472 50 0 GCAARN CCS(=O)(=O)N1CCC[C@@H](C(=O)N2NC(C(F)F)=C[C@@]2(O)C(F)F)C1 ZINC000006554734 531047483 /nfs/dbraw/zinc/04/74/83/531047483.db2.gz LVVKJVPIVOLVJJ-AMIZOPFISA-N 0 0 389.371 0.855 50 0 GCAARN Cn1c2ncn(Cc3cc4c(cc3Br)OCO4)c2c(=O)n(C)c1=O ZINC000006657729 531104389 /nfs/dbraw/zinc/10/43/89/531104389.db2.gz HZQGJOJAUCBZBP-UHFFFAOYSA-N 0 0 393.197 0.973 50 0 GCAARN COC[C@](C)(O)CNS(=O)(=O)c1ccc(N2CCCCS2(=O)=O)cc1 ZINC000077200956 531107762 /nfs/dbraw/zinc/10/77/62/531107762.db2.gz JKHNGIUAMSERLY-OAHLLOKOSA-N 0 0 392.499 0.292 50 0 GCAARN O=C(CNC(=O)N[C@@H]1CCS(=O)(=O)C1)Nc1ccc(Br)cc1 ZINC000036359142 531159326 /nfs/dbraw/zinc/15/93/26/531159326.db2.gz OWBLXDABCMGCPO-LLVKDONJSA-N 0 0 390.259 0.874 50 0 GCAARN C[C@]1(NC(=O)CN2CCN(C(=O)c3cccs3)CC2)CCS(=O)(=O)C1 ZINC000036383945 531175453 /nfs/dbraw/zinc/17/54/53/531175453.db2.gz PCNCYNQNNGQMCA-INIZCTEOSA-N 0 0 385.511 0.199 50 0 GCAARN Cc1nc2c(c(=O)n1C)CCN(C(=O)Cc1ccc(-n3cnnn3)cc1)CC2 ZINC000299800758 222790819 /nfs/dbraw/zinc/79/08/19/222790819.db2.gz VRLZCASASRPDAO-UHFFFAOYSA-N 0 0 379.424 0.234 50 0 GCAARN CC(=O)N[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1 ZINC000001840310 212258749 /nfs/dbraw/zinc/25/87/49/212258749.db2.gz VEMPXYFXAWMKDL-HNNXBMFYSA-N 0 0 382.298 0.431 50 0 GCAARN CCOC(=O)N[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccccc1 ZINC000001897369 212258190 /nfs/dbraw/zinc/25/81/90/212258190.db2.gz PBAYCGSQTTVJME-HNNXBMFYSA-N 0 0 398.297 0.982 50 0 GCAARN Cn1c2nc(SC[C@H](O)CO)n(Cc3ccc(F)cc3)c2c(=O)n(C)c1=O ZINC000010386314 212255685 /nfs/dbraw/zinc/25/56/85/212255685.db2.gz ZNQBEZNZVMJFAQ-GFCCVEGCSA-N 0 0 394.428 0.066 50 0 GCAARN COCCNC(=O)C(=O)Nc1c2c(nn1-c1ccc(F)cc1)CS(=O)(=O)C2 ZINC000010219776 212239139 /nfs/dbraw/zinc/23/91/39/212239139.db2.gz LDBMBXKEIBKNRW-UHFFFAOYSA-N 0 0 396.400 0.141 50 0 GCAARN O=C(CN1C(=O)N[C@@]2(CCOc3ccccc32)C1=O)NC(=O)NC1CCCC1 ZINC000009691310 212205760 /nfs/dbraw/zinc/20/57/60/212205760.db2.gz CFEQTRYITXBILL-LJQANCHMSA-N 0 0 386.408 0.985 50 0 GCAARN CCCOc1ccnc2c1c(=O)n(CC(=O)NC[C@H]1CCCO1)c(=O)n2C ZINC000009571984 212197776 /nfs/dbraw/zinc/19/77/76/212197776.db2.gz IYHABXQYHRUZTF-GFCCVEGCSA-N 0 0 376.413 0.179 50 0 GCAARN CCOC(=O)C1=C(COC(=O)c2ccc(-n3cnnn3)cc2)NC(=O)N[C@H]1C ZINC000009467430 212192088 /nfs/dbraw/zinc/19/20/88/212192088.db2.gz FUZSXTXHCDAKGC-JTQLQIEISA-N 0 0 386.368 0.338 50 0 GCAARN Cc1ccccc1OC[C@H](O)Cn1c(N2CCCC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000000629365 212166040 /nfs/dbraw/zinc/16/60/40/212166040.db2.gz XLDNYYUIPIONLH-CQSZACIVSA-N 0 0 399.451 0.772 50 0 GCAARN O=C(Cn1c(=O)n(Cc2ccccn2)c(=O)c2ncccc21)NCc1ccco1 ZINC000009001124 212160879 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