smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)[C@]1(C)C[C@H]([NH+]2CCOCC2)CCN1c1nccc2ccc(C#N)cc21 ZINC001164699424 719850256 /nfs/dbraw/zinc/85/02/56/719850256.db2.gz FBJYOUFFINILCG-GCJKJVERSA-N 1 1 394.475 2.339 20 30 GEEDMO N#Cc1ncc(N2CCC3(CC2)C[N@@H+](Cc2cccs2)CCO3)nc1C#N ZINC001164707882 719899788 /nfs/dbraw/zinc/89/97/88/719899788.db2.gz YCLHBSUYUBHREK-UHFFFAOYSA-N 1 1 380.477 2.153 20 30 GEEDMO CC(C)[N@@H+]1[C@@H]2CCN(c3ncnc4[nH]cc(C#N)c43)C[C@H]2C[C@H]1Cn1cccn1 ZINC001164841187 720507070 /nfs/dbraw/zinc/50/70/70/720507070.db2.gz XXIFUUVOILFOBB-BPQIPLTHSA-N 1 1 390.495 2.404 20 30 GEEDMO Cc1ccnc(N2CC[C@@H]3[C@@H](C[C@H](Cn4cncn4)[N@H+]3CC3CC3)C2)c1C#N ZINC001164752800 720814515 /nfs/dbraw/zinc/81/45/15/720814515.db2.gz ZYEXFPHTKYIASH-NLWGTHIKSA-N 1 1 377.496 2.233 20 30 GEEDMO CC(C)c1ccc(C#N)c(N2CCC3(CC2)COCC[N@@H+](CC(=O)N(C)C)C3)n1 ZINC001164868947 721264516 /nfs/dbraw/zinc/26/45/16/721264516.db2.gz GSVFCGAHGRLHHX-UHFFFAOYSA-N 1 1 399.539 2.084 20 30 GEEDMO Cc1noc(C)c1C[N@@H+]1CCOC[C@@]2(CCCN(c3cnc(C#N)c(C)n3)C2)C1 ZINC001164780695 721361383 /nfs/dbraw/zinc/36/13/83/721361383.db2.gz GOIOLTIBDXXIGE-NRFANRHFSA-N 1 1 396.495 2.381 20 30 GEEDMO Cc1noc(C)c1C[N@H+]1CCOC[C@@]2(CCCN(c3cnc(C#N)c(C)n3)C2)C1 ZINC001164780695 721361386 /nfs/dbraw/zinc/36/13/86/721361386.db2.gz GOIOLTIBDXXIGE-NRFANRHFSA-N 1 1 396.495 2.381 20 30 GEEDMO C[NH+]1CCN(C[C@@H]2CCC[C@]3(CCN(c4cc(C#N)cc(Cl)n4)C3)O2)CC1 ZINC001164886188 721378214 /nfs/dbraw/zinc/37/82/14/721378214.db2.gz DPLBDDRBZNAJDP-FXAWDEMLSA-N 1 1 389.931 2.372 20 30 GEEDMO COCC[N@H+]1CC2(C[C@@H]1COCC1CC1)CCN(c1cncc(C#N)n1)CC2 ZINC001164786407 721453724 /nfs/dbraw/zinc/45/37/24/721453724.db2.gz MJLJISHZIMKUAL-LJQANCHMSA-N 1 1 385.512 2.082 20 30 GEEDMO C[N@H+](Cc1cccnc1)[C@@H]1CN(c2ncc(Cl)nc2C#N)[C@H]2CCCO[C@@H]12 ZINC001164810711 721537332 /nfs/dbraw/zinc/53/73/32/721537332.db2.gz YHSRPAUCWLQZST-LZLYRXPVSA-N 1 1 384.871 2.265 20 30 GEEDMO C[N@@H+](Cc1cccnc1)[C@@H]1CN(c2ncc(Cl)nc2C#N)[C@H]2CCCO[C@@H]12 ZINC001164810711 721537336 /nfs/dbraw/zinc/53/73/36/721537336.db2.gz YHSRPAUCWLQZST-LZLYRXPVSA-N 1 1 384.871 2.265 20 30 GEEDMO CCc1nc(C#N)c(C#N)nc1N1CC[N@H+]2C[C@@H](Oc3cccc(F)c3)C[C@H]2C1 ZINC001164909772 721564814 /nfs/dbraw/zinc/56/48/14/721564814.db2.gz UWBCPOVVRNYBFD-RDJZCZTQSA-N 1 1 392.438 2.263 20 30 GEEDMO CN(C)CC[N@@H+]1CC[C@@H]2[C@H]1CCN2c1ccc([C@@H](C#N)c2ccccc2F)nn1 ZINC001164927939 721869811 /nfs/dbraw/zinc/86/98/11/721869811.db2.gz XHEBLHBWOAMGFF-IOMROCGXSA-N 1 1 394.498 2.486 20 30 GEEDMO CN(C)CC[N@H+]1CC[C@@H]2[C@H]1CCN2c1ccc([C@@H](C#N)c2ccccc2F)nn1 ZINC001164927939 721869812 /nfs/dbraw/zinc/86/98/12/721869812.db2.gz XHEBLHBWOAMGFF-IOMROCGXSA-N 1 1 394.498 2.486 20 30 GEEDMO Cc1cc(N2CCC3(CC2)COCC[N@@H+](Cc2ccncc2)C3)nc(C#N)n1 ZINC001164963800 722056542 /nfs/dbraw/zinc/05/65/42/722056542.db2.gz LKSCBBAZYZBCED-UHFFFAOYSA-N 1 1 378.480 2.171 20 30 GEEDMO COc1ccnc(N2CC[C@@H]3C[N@@H+](Cc4cccnc4)CCO[C@@H]3C2)c1C#N ZINC001164977395 722110604 /nfs/dbraw/zinc/11/06/04/722110604.db2.gz MVCRJAKCBCCVLP-YLJYHZDGSA-N 1 1 379.464 2.084 20 30 GEEDMO Cc1cnc(N2CC[C@H]3C[N@@H+](Cc4cccnc4)CCO[C@@H]3C2)c(C=NO)c1 ZINC001164980288 722133948 /nfs/dbraw/zinc/13/39/48/722133948.db2.gz MNVUHMDYPIVHNN-AZUAARDMSA-N 1 1 381.480 2.320 20 30 GEEDMO N#Cc1ccc(N2CCC([N@@H+]3CCC[C@H]3C(N)=O)CC2)c(Br)c1 ZINC000160787457 531815907 /nfs/dbraw/zinc/81/59/07/531815907.db2.gz MZWIAXILOUCJML-INIZCTEOSA-N 1 1 377.286 2.239 20 30 GEEDMO C[C@@H]1C[NH+](CCCCNS(=O)(=O)c2ccc(C#N)cc2Cl)C[C@@H](C)O1 ZINC000180142854 532259160 /nfs/dbraw/zinc/25/91/60/532259160.db2.gz WYLYNVCQOYKWPQ-ZIAGYGMSSA-N 1 1 385.917 2.379 20 30 GEEDMO C[C@@H]1C[NH+](CCCCNS(=O)(=O)c2cc(C#N)ccc2Cl)C[C@@H](C)O1 ZINC000185172795 532337057 /nfs/dbraw/zinc/33/70/57/532337057.db2.gz WWHVTTMXEMOQHV-ZIAGYGMSSA-N 1 1 385.917 2.379 20 30 GEEDMO C[C@@H]1CSCC[N@@H+](CC(=O)N2CCN([C@@H](C#N)c3cccs3)CC2)C1 ZINC000190482623 532356209 /nfs/dbraw/zinc/35/62/09/532356209.db2.gz RDFUGHVJYZQUJX-HOTGVXAUSA-N 1 1 378.567 2.142 20 30 GEEDMO COC(=O)CC[N@H+]1CCN(Cc2cc(C#N)ccc2Br)[C@@H](C)C1 ZINC000191822289 532368830 /nfs/dbraw/zinc/36/88/30/532368830.db2.gz ABNXWCHRQYIZIK-ZDUSSCGKSA-N 1 1 380.286 2.390 20 30 GEEDMO CCCC[N@@H+](C)CCNC(=O)C(=O)Nc1ccc(Br)c(C#N)c1C ZINC000425742027 532392417 /nfs/dbraw/zinc/39/24/17/532392417.db2.gz MFRRRTKBZKEDER-UHFFFAOYSA-N 1 1 395.301 2.416 20 30 GEEDMO C[NH+](C)CCN1CCC(CNC(=O)c2ccc(Br)cc2C#N)CC1 ZINC000294953963 532392851 /nfs/dbraw/zinc/39/28/51/532392851.db2.gz OISSBFBEOVIGHE-UHFFFAOYSA-N 1 1 393.329 2.324 20 30 GEEDMO N#Cc1ccc(Br)c(CN2CC[NH+]([C@H]3CCCCNC3=O)CC2)c1 ZINC000372814074 532410774 /nfs/dbraw/zinc/41/07/74/532410774.db2.gz YEANDVXQZOGOFI-KRWDZBQOSA-N 1 1 391.313 2.107 20 30 GEEDMO C=CCOc1ccc(Br)cc1NC(=O)NCC[N@@H+]1CC[C@@H](O)C1 ZINC000626584510 532440787 /nfs/dbraw/zinc/44/07/87/532440787.db2.gz FNEWXNSPWRWAQK-CYBMUJFWSA-N 1 1 384.274 2.202 20 30 GEEDMO N#Cc1ncn(C2CC[NH+](Cc3cc4c(c(Br)c3)OCO4)CC2)n1 ZINC000373407824 532447681 /nfs/dbraw/zinc/44/76/81/532447681.db2.gz VKQXGJBCXGBAAJ-UHFFFAOYSA-N 1 1 390.241 2.478 20 30 GEEDMO C=CCN1CC[C@@H]([N@H+](C)Cc2cc(Br)c3c(c2)OCCO3)C1=O ZINC000467518727 532449844 /nfs/dbraw/zinc/44/98/44/532449844.db2.gz FVFUACISPXHARW-CQSZACIVSA-N 1 1 381.270 2.439 20 30 GEEDMO C=CCN1CC[C@@H]([N@@H+](C)Cc2cc(Br)c3c(c2)OCCO3)C1=O ZINC000467518727 532449847 /nfs/dbraw/zinc/44/98/47/532449847.db2.gz FVFUACISPXHARW-CQSZACIVSA-N 1 1 381.270 2.439 20 30 GEEDMO C[C@H]([NH2+][C@@H](CO)c1ccc(Br)c(F)c1)C(=O)NC1(C#N)CCC1 ZINC000429003447 532468385 /nfs/dbraw/zinc/46/83/85/532468385.db2.gz YMRMNHOLJSOANJ-HZMBPMFUSA-N 1 1 384.249 2.162 20 30 GEEDMO C[C@H]1CCc2c(C#N)c(NC(=O)CC[N@@H+]3C[C@@H]4C[C@H]3C[S@]4=O)sc2C1 ZINC000593104205 532470635 /nfs/dbraw/zinc/47/06/35/532470635.db2.gz XNBGYXKXPJOFJQ-YYBBDJPFSA-N 1 1 377.535 2.278 20 30 GEEDMO C[C@H]1CCc2c(C#N)c(NC(=O)CC[N@H+]3C[C@@H]4C[C@H]3C[S@]4=O)sc2C1 ZINC000593104205 532470640 /nfs/dbraw/zinc/47/06/40/532470640.db2.gz XNBGYXKXPJOFJQ-YYBBDJPFSA-N 1 1 377.535 2.278 20 30 GEEDMO C=CC[NH+]1CCC(NS(=O)(=O)c2cnc(Cl)c(Br)c2)CC1 ZINC000295764684 532474002 /nfs/dbraw/zinc/47/40/02/532474002.db2.gz SBDKKAGEUDANMF-UHFFFAOYSA-N 1 1 394.722 2.426 20 30 GEEDMO Cc1c(NC(=O)C(=O)NCC[N@@H+]2CC[C@@H](C)C2)ccc(Br)c1C#N ZINC000563620591 532506490 /nfs/dbraw/zinc/50/64/90/532506490.db2.gz ZAAVTIIRSVCKMQ-LLVKDONJSA-N 1 1 393.285 2.026 20 30 GEEDMO C[N@H+]1CCN(CCNC(=O)c2ccc(Br)cc2C#N)CC1(C)C ZINC000296256387 532509747 /nfs/dbraw/zinc/50/97/47/532509747.db2.gz PQOQZKOLKBBBOH-UHFFFAOYSA-N 1 1 379.302 2.077 20 30 GEEDMO Cc1ccc2c(ncc(C#N)c2N2CC[N@H+]3C[C@H](O)C[C@H]3C2)c1Br ZINC000594603030 532514661 /nfs/dbraw/zinc/51/46/61/532514661.db2.gz HLGUDFIVXMWEPF-UONOGXRCSA-N 1 1 387.281 2.433 20 30 GEEDMO CC[N@H+]1CCCC[C@@H]1CNS(=O)(=O)c1ccc(C#N)c(Br)c1 ZINC000433010646 532553586 /nfs/dbraw/zinc/55/35/86/532553586.db2.gz YKZVSDQNYXVGGR-CYBMUJFWSA-N 1 1 386.315 2.473 20 30 GEEDMO C=CCOc1ccc(Br)cc1NC(=O)N1CC[N@H+]2C[C@H](O)C[C@H]2C1 ZINC000654107446 532549792 /nfs/dbraw/zinc/54/97/92/532549792.db2.gz FIOOLQIWGDUVRW-UONOGXRCSA-N 1 1 396.285 2.297 20 30 GEEDMO C[NH+]1CCN(C(=O)c2ccc(CNc3nc(C#N)c(Cl)s3)cc2)CC1 ZINC000596078036 532585238 /nfs/dbraw/zinc/58/52/38/532585238.db2.gz YOTLYQRFGPPBCR-UHFFFAOYSA-N 1 1 375.885 2.668 20 30 GEEDMO C[N@H+]1CCCC[C@@H]1CN1CCN(c2ncc(Br)cc2C#N)CC1 ZINC000297243993 532576088 /nfs/dbraw/zinc/57/60/88/532576088.db2.gz UXKBMDIYUFAWGN-MRXNPFEDSA-N 1 1 378.318 2.322 20 30 GEEDMO COC(=O)[C@]1(C(F)(F)F)CC[N@@H+](CCC(=O)Nc2sccc2C#N)C1 ZINC000375752660 532581484 /nfs/dbraw/zinc/58/14/84/532581484.db2.gz FMGGRYWBDOICCH-AWEZNQCLSA-N 1 1 375.372 2.376 20 30 GEEDMO C[C@H]1C[NH+](CCCCNS(=O)(=O)c2cccc(Cl)c2C#N)C[C@H](C)O1 ZINC000443514802 532748727 /nfs/dbraw/zinc/74/87/27/532748727.db2.gz YZHOYRJGMNWQDM-KBPBESRZSA-N 1 1 385.917 2.379 20 30 GEEDMO C#CCC[NH+]1CCN(c2ccc(I)cc2[N+](=O)[O-])CC1 ZINC000301989774 532764211 /nfs/dbraw/zinc/76/42/11/532764211.db2.gz OVANJIATAVGNJN-UHFFFAOYSA-N 1 1 385.205 2.345 20 30 GEEDMO C=CC[N@H+](C)CCN(CC)CC(=O)Nc1cc(S(C)(=O)=O)ccc1Cl ZINC000411643672 532772414 /nfs/dbraw/zinc/77/24/14/532772414.db2.gz PPRIBWAEJSOGRR-UHFFFAOYSA-N 1 1 387.933 2.122 20 30 GEEDMO C[C@H](O)C[N@H+]1CCN(C(=O)Nc2ccc(C#N)c(Br)c2)[C@@H](C)C1 ZINC000287060849 532782056 /nfs/dbraw/zinc/78/20/56/532782056.db2.gz ASAFGTAJSIQLQW-RYUDHWBXSA-N 1 1 381.274 2.240 20 30 GEEDMO Cc1cc(Br)cn2cc(CNC(=O)[C@@H]3C[N@H+]4CCN3CCC4)nc12 ZINC000329564689 532808860 /nfs/dbraw/zinc/80/88/60/532808860.db2.gz KGMKIJXKKRKBQC-HNNXBMFYSA-N 1 1 392.301 2.252 20 30 GEEDMO C[N@@H+](CCNS(=O)(=O)c1cccc(Br)c1C#N)C1CCCC1 ZINC000330680611 532825154 /nfs/dbraw/zinc/82/51/54/532825154.db2.gz YVLXZJAQOVGOOX-UHFFFAOYSA-N 1 1 386.315 2.473 20 30 GEEDMO CC(C)[N@H+]1CCC[C@@H](NS(=O)(=O)c2cc(Br)cc(C#N)c2)C1 ZINC000331231751 532836466 /nfs/dbraw/zinc/83/64/66/532836466.db2.gz QQZCNCFPOBWFKA-CQSZACIVSA-N 1 1 386.315 2.472 20 30 GEEDMO C[C@H]1CN(C(=O)c2cccc(C#N)c2Br)CC[N@H+]1CC(C)(C)O ZINC000331289724 532837421 /nfs/dbraw/zinc/83/74/21/532837421.db2.gz AXGMKTVPJRNYES-LBPRGKRZSA-N 1 1 380.286 2.238 20 30 GEEDMO N#Cc1ccc(C[N@H+]2CCC[C@](O)(C(=O)N3CCCC3)C2)c(Br)c1 ZINC000331708422 532843365 /nfs/dbraw/zinc/84/33/65/532843365.db2.gz DTOFJSZTLPJEAI-GOSISDBHSA-N 1 1 392.297 2.270 20 30 GEEDMO N#Cc1ccc(C[N@@H+]2CCC[C@](O)(C(=O)N3CCCC3)C2)c(Br)c1 ZINC000331708422 532843366 /nfs/dbraw/zinc/84/33/66/532843366.db2.gz DTOFJSZTLPJEAI-GOSISDBHSA-N 1 1 392.297 2.270 20 30 GEEDMO CN([C@H]1CCC[N@H+](C)C1)S(=O)(=O)c1cc(Br)c(C#N)cc1F ZINC000289272440 532851946 /nfs/dbraw/zinc/85/19/46/532851946.db2.gz ZSULCQSLIDDBJR-NSHDSACASA-N 1 1 390.278 2.175 20 30 GEEDMO CN([C@H]1CCC[N@@H+](C)C1)S(=O)(=O)c1cc(Br)c(C#N)cc1F ZINC000289272440 532851950 /nfs/dbraw/zinc/85/19/50/532851950.db2.gz ZSULCQSLIDDBJR-NSHDSACASA-N 1 1 390.278 2.175 20 30 GEEDMO C#CC[N@@H+](C)CCCNC(=O)C(=O)Nc1ccc(Cl)c(Br)c1 ZINC000293229327 532923758 /nfs/dbraw/zinc/92/37/58/532923758.db2.gz CFFSFLJTTFSPOP-UHFFFAOYSA-N 1 1 386.677 2.112 20 30 GEEDMO C#CC[N@@H+](C)CCCNC(=O)c1nc(Br)ccc1Br ZINC000294040272 532935050 /nfs/dbraw/zinc/93/50/50/532935050.db2.gz SLBKPUUSRIXKSR-UHFFFAOYSA-N 1 1 389.091 2.292 20 30 GEEDMO N#Cc1ccc(N2CC[NH+](CCOc3cccc(-c4nn[nH]n4)c3)CC2)c(F)c1 ZINC000737717555 598256633 /nfs/dbraw/zinc/25/66/33/598256633.db2.gz FSLNZYSJXMVSBO-UHFFFAOYSA-N 1 1 393.426 2.078 20 30 GEEDMO N#C[C@H](c1ccccc1)N1CC[NH+](CCOc2ccccc2-c2nn[nH]n2)CC1 ZINC000822802104 606072499 /nfs/dbraw/zinc/07/24/99/606072499.db2.gz VOAFSTQMFNTZLM-LJQANCHMSA-N 1 1 389.463 2.128 20 30 GEEDMO N#Cc1csc(C(=O)N2CCC[N@H+](Cc3ccc(-c4nn[nH]n4)cc3)CC2)c1 ZINC000822842658 606535661 /nfs/dbraw/zinc/53/56/61/606535661.db2.gz SGVSHJVHGHHKJC-UHFFFAOYSA-N 1 1 393.476 2.148 20 30 GEEDMO N#Cc1csc(C(=O)N2CCC[N@@H+](Cc3ccc(-c4nn[nH]n4)cc3)CC2)c1 ZINC000822842658 606535662 /nfs/dbraw/zinc/53/56/62/606535662.db2.gz SGVSHJVHGHHKJC-UHFFFAOYSA-N 1 1 393.476 2.148 20 30 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CN(CCC#N)C[C@@H](O)C[NH2+]Cc1c(F)c(F)c(Br)c(F)c1F ZINC000591771355 532423607 /nfs/dbraw/zinc/42/36/07/532423607.db2.gz PDSLLFOZNZORRN-QMMMGPOBSA-N 1 1 398.198 2.301 20 30 GEEDMO C[C@@H]1C[N@@H+](CCCNC(=O)Cc2ccc(Br)cc2C#N)CCCO1 ZINC000593656334 532492645 /nfs/dbraw/zinc/49/26/45/532492645.db2.gz DPJHCLXMWMYTGL-CQSZACIVSA-N 1 1 394.313 2.480 20 30 GEEDMO C[C@H](CC#N)N(C)S(=O)(=O)NC[C@H]1CC[N@@H+](C)[C@H]1c1cccc(Cl)c1 ZINC000374588015 532513250 /nfs/dbraw/zinc/51/32/50/532513250.db2.gz UXKNSFYWZORINZ-UNEWFSDZSA-N 1 1 384.933 2.401 20 30 GEEDMO CC(C)(C)[N@@H+]1CC[C@H]1CNS(=O)(=O)c1cc(Br)ccc1C#N ZINC000594789578 532529050 /nfs/dbraw/zinc/52/90/50/532529050.db2.gz NQLQXUYEQKYDRS-ZDUSSCGKSA-N 1 1 386.315 2.472 20 30 GEEDMO CC(C)(C)[N@H+]1CC[C@H]1CNS(=O)(=O)c1cc(Br)ccc1C#N ZINC000594789578 532529056 /nfs/dbraw/zinc/52/90/56/532529056.db2.gz NQLQXUYEQKYDRS-ZDUSSCGKSA-N 1 1 386.315 2.472 20 30 GEEDMO CC(C)(C)[N@H+]1CC[C@H](NS(=O)(=O)c2cc(Br)cc(C#N)c2)C1 ZINC000594801304 532531313 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CC[N@H+]1CCC[C@H](CNS(=O)(=O)c2ccc(C#N)c(Br)c2)C1 ZINC000331176660 532835246 /nfs/dbraw/zinc/83/52/46/532835246.db2.gz FPKNXSIHHKMGBD-GFCCVEGCSA-N 1 1 386.315 2.331 20 30 GEEDMO C[C@@H]1C[N@H+](C2CC2)C[C@H]1NS(=O)(=O)c1cc(Br)cc(C#N)c1 ZINC000331428373 532839344 /nfs/dbraw/zinc/83/93/44/532839344.db2.gz BUELBIQAGSMXBT-MEBBXXQBSA-N 1 1 384.299 2.082 20 30 GEEDMO N#Cc1c(Br)cccc1N1CCC[N@H+](CC(=O)N2CCCC2)CC1 ZINC000275962979 532886848 /nfs/dbraw/zinc/88/68/48/532886848.db2.gz DNWATOFAYZAPGS-UHFFFAOYSA-N 1 1 391.313 2.455 20 30 GEEDMO N#Cc1c(Br)cccc1N1CCC[N@@H+](CC(=O)N2CCCC2)CC1 ZINC000275962979 532886852 /nfs/dbraw/zinc/88/68/52/532886852.db2.gz DNWATOFAYZAPGS-UHFFFAOYSA-N 1 1 391.313 2.455 20 30 GEEDMO C#CC[N@@H+](C)CCCNC(=O)C(=O)Nc1ccc(Br)cc1Cl ZINC000293412677 532926602 /nfs/dbraw/zinc/92/66/02/532926602.db2.gz PILHVDSLWOFKJW-UHFFFAOYSA-N 1 1 386.677 2.112 20 30 GEEDMO C[N@H+]1CC[C@@H](CNc2cc(S(N)(=O)=O)ccc2C#N)[C@H]1c1cccs1 ZINC000367732457 532926686 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C[C@@H]1C[C@H](N(C)C(=O)C(=O)Nc2ccc(Br)c(C#N)c2)CC[N@H+]1C ZINC000294860631 532387609 /nfs/dbraw/zinc/38/76/09/532387609.db2.gz SYYYHGMOXOBYAD-BXUZGUMPSA-N 1 1 393.285 2.200 20 30 GEEDMO CC[N@@H+]1CCCN(S(=O)(=O)c2cc(Br)c(C#N)cc2F)CC1 ZINC000295603619 532462257 /nfs/dbraw/zinc/46/22/57/532462257.db2.gz CLYJOXFGQKLATL-UHFFFAOYSA-N 1 1 390.278 2.176 20 30 GEEDMO CC[N@H+]1CCCN(S(=O)(=O)c2cc(Br)c(C#N)cc2F)CC1 ZINC000295603619 532462263 /nfs/dbraw/zinc/46/22/63/532462263.db2.gz CLYJOXFGQKLATL-UHFFFAOYSA-N 1 1 390.278 2.176 20 30 GEEDMO C[C@H]([NH2+][C@H](CO)c1ccc(Br)c(F)c1)C(=O)NC1(C#N)CCC1 ZINC000429003452 532468516 /nfs/dbraw/zinc/46/85/16/532468516.db2.gz YMRMNHOLJSOANJ-IINYFYTJSA-N 1 1 384.249 2.162 20 30 GEEDMO N#Cc1c(Br)cccc1OCC(=O)N1CC[C@H]([NH+]2CCC2)[C@H](F)C1 ZINC000597576717 532621490 /nfs/dbraw/zinc/62/14/90/532621490.db2.gz YCWXSOYUYRPVBD-CABCVRRESA-N 1 1 396.260 2.344 20 30 GEEDMO N#Cc1cc(S(=O)(=O)N2CCC[C@H]([NH+]3CCOCC3)CC2)ccc1Cl ZINC000566476386 532610357 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GEEDMO C=CC[NH+]1CCC(NS(=O)(=O)c2cccc(Br)c2C#N)CC1 ZINC000287112449 532783628 /nfs/dbraw/zinc/78/36/28/532783628.db2.gz ZNNREDXZYGJJJC-UHFFFAOYSA-N 1 1 384.299 2.249 20 30 GEEDMO COC(=O)[C@H]1CSCC[N@@H+]([C@H](C)C(=O)Nc2ccc(C#N)c(Cl)c2)C1 ZINC000412074473 532784429 /nfs/dbraw/zinc/78/44/29/532784429.db2.gz LSGGBASOJMBWFS-DGCLKSJQSA-N 1 1 381.885 2.377 20 30 GEEDMO COC(=O)[C@H]1CSCC[N@H+]([C@H](C)C(=O)Nc2ccc(C#N)c(Cl)c2)C1 ZINC000412074473 532784432 /nfs/dbraw/zinc/78/44/32/532784432.db2.gz LSGGBASOJMBWFS-DGCLKSJQSA-N 1 1 381.885 2.377 20 30 GEEDMO CO[C@H]1C[C@@H](C(=O)N[C@H]2CCO[C@@H]2c2cncc(Br)c2)[N@H+](C)C1 ZINC000328959181 532801123 /nfs/dbraw/zinc/80/11/23/532801123.db2.gz OWGKWFIPHNROEG-ZQDZILKHSA-N 1 1 384.274 2.350 20 30 GEEDMO CO[C@H]1C[C@@H](C(=O)N[C@H]2CCO[C@@H]2c2cncc(Br)c2)[N@@H+](C)C1 ZINC000328959181 532801128 /nfs/dbraw/zinc/80/11/28/532801128.db2.gz OWGKWFIPHNROEG-ZQDZILKHSA-N 1 1 384.274 2.350 20 30 GEEDMO C[N@H+]1CC[C@@H]2CCN(S(=O)(=O)c3cc(Br)cc(C#N)c3)[C@@H]2C1 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391.269 2.001 20 30 GEEDMO C[N@H+](CCC(=O)Nc1ccccc1C#N)CCn1cc(Br)cn1 ZINC000288829885 532839614 /nfs/dbraw/zinc/83/96/14/532839614.db2.gz NUUMPMRRDLBPCX-UHFFFAOYSA-N 1 1 376.258 2.478 20 30 GEEDMO N#Cc1ccc(C[N@H+]2CCC[C@@](O)(C(=O)N3CCCC3)C2)c(Br)c1 ZINC000331708423 532843295 /nfs/dbraw/zinc/84/32/95/532843295.db2.gz DTOFJSZTLPJEAI-SFHVURJKSA-N 1 1 392.297 2.270 20 30 GEEDMO N#Cc1ccc(C[N@@H+]2CCC[C@@](O)(C(=O)N3CCCC3)C2)c(Br)c1 ZINC000331708423 532843297 /nfs/dbraw/zinc/84/32/97/532843297.db2.gz DTOFJSZTLPJEAI-SFHVURJKSA-N 1 1 392.297 2.270 20 30 GEEDMO C[N@H+]1CC[C@]2(CCN(C(=O)COc3ccc(C#N)c(Br)c3)C2)C1 ZINC000333039001 532862782 /nfs/dbraw/zinc/86/27/82/532862782.db2.gz DSXIGTIYDIEZNA-KRWDZBQOSA-N 1 1 378.270 2.254 20 30 GEEDMO N#Cc1ccc(C[N@H+]2CCC[C@@H](n3cc(CO)nn3)C2)c(Br)c1 ZINC000292825639 532918989 /nfs/dbraw/zinc/91/89/89/532918989.db2.gz AESSIWAOBLMJQN-OAHLLOKOSA-N 1 1 376.258 2.242 20 30 GEEDMO N#Cc1ccc(C[N@@H+]2CCC[C@@H](n3cc(CO)nn3)C2)c(Br)c1 ZINC000292825639 532918990 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JMLWQBMQMTUXGT-CQSZACIVSA-N 1 1 393.285 2.202 20 30 GEEDMO CC[C@@H](C)[NH+]1CCN(C(=O)C(=O)Nc2ccc(Br)c(C#N)c2)CC1 ZINC000454010337 650244912 /nfs/dbraw/zinc/24/49/12/650244912.db2.gz XOUABIHYLVJPNU-GFCCVEGCSA-N 1 1 393.285 2.202 20 30 GEEDMO C[N@@H+](CCCCNC(=O)C(=O)Nc1ccc(Br)c(C#N)c1)C1CC1 ZINC000454097741 650252943 /nfs/dbraw/zinc/25/29/43/650252943.db2.gz IBTPRNCXBSCRBB-UHFFFAOYSA-N 1 1 393.285 2.250 20 30 GEEDMO CC#CCCNC(=O)Nc1cc(Br)cnc1N1CC[NH+](C)CC1 ZINC000455896460 650325453 /nfs/dbraw/zinc/32/54/53/650325453.db2.gz KXZRZTHHYHJRBJ-UHFFFAOYSA-N 1 1 380.290 2.131 20 30 GEEDMO C[NH+]1CCN(c2ncc(Br)cc2NC(=O)CC(C)(C)C#N)CC1 ZINC000456563882 650348498 /nfs/dbraw/zinc/34/84/98/650348498.db2.gz GOZRPFLOXCHREZ-UHFFFAOYSA-N 1 1 380.290 2.474 20 30 GEEDMO Cc1cc[nH+]c(N2CCN(S(=O)(=O)c3ccc(C#N)cc3Cl)CC2)c1 ZINC000503862140 650423770 /nfs/dbraw/zinc/42/37/70/650423770.db2.gz ZCARIUGMERHLPG-UHFFFAOYSA-N 1 1 376.869 2.426 20 30 GEEDMO C=CCN(Cc1cc(Br)ccc1F)C(=O)[C@H]1C[N@H+]2CCN1CCC2 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AUWGAJLXURKVAB-KRWDZBQOSA-N 1 1 388.265 2.260 20 30 GEEDMO C=C(Br)CNC(=O)N[C@H]1CC[N@@H+](Cc2cc(OC)cc(OC)c2)C1 ZINC000154355324 644037964 /nfs/dbraw/zinc/03/79/64/644037964.db2.gz ONVXWTINYQZWOB-AWEZNQCLSA-N 1 1 398.301 2.486 20 30 GEEDMO C=C(Br)CNC(=O)N[C@H]1CC[N@H+](Cc2cc(OC)cc(OC)c2)C1 ZINC000154355324 644037969 /nfs/dbraw/zinc/03/79/69/644037969.db2.gz ONVXWTINYQZWOB-AWEZNQCLSA-N 1 1 398.301 2.486 20 30 GEEDMO C=CCSc1nc2ccccc2n1C[N@H+]1CC[C@H](S(=O)(=O)NCC)C1 ZINC000179945539 644481085 /nfs/dbraw/zinc/48/10/85/644481085.db2.gz HRFUDKWFMKQNPO-AWEZNQCLSA-N 1 1 380.539 2.286 20 30 GEEDMO C=CCSc1nc2ccccc2n1C[N@@H+]1CC[C@H](S(=O)(=O)NCC)C1 ZINC000179945539 644481091 /nfs/dbraw/zinc/48/10/91/644481091.db2.gz HRFUDKWFMKQNPO-AWEZNQCLSA-N 1 1 380.539 2.286 20 30 GEEDMO CCOc1cc(C#N)cc(Br)c1OCC(=O)NC[C@H]1CCC[N@H+]1C ZINC000194700685 645343555 /nfs/dbraw/zinc/34/35/55/645343555.db2.gz NXGBZWPPQBMTQE-CYBMUJFWSA-N 1 1 396.285 2.309 20 30 GEEDMO C=CCS(=O)(=O)CC[NH2+][C@H]1CCCC[C@@H]1S(=O)(=O)c1ccc(C)cc1 ZINC000273373041 646313471 /nfs/dbraw/zinc/31/34/71/646313471.db2.gz AWQWEGAXJPCETP-ROUUACIJSA-N 1 1 385.551 2.270 20 30 GEEDMO COCCO[C@@H]1C[C@H](CO)C[N@H+](Cc2ccc(C#N)cc2Br)C1 ZINC000278275829 646508954 /nfs/dbraw/zinc/50/89/54/646508954.db2.gz JPMVPQXMFVBXEH-GOEBONIOSA-N 1 1 383.286 2.167 20 30 GEEDMO COCCO[C@@H]1C[C@H](CO)C[N@@H+](Cc2ccc(C#N)cc2Br)C1 ZINC000278275829 646508956 /nfs/dbraw/zinc/50/89/56/646508956.db2.gz JPMVPQXMFVBXEH-GOEBONIOSA-N 1 1 383.286 2.167 20 30 GEEDMO C=CCN1CC[C@H]([N@@H+](C)CCC(=O)Nc2ccccc2Br)C1=O ZINC000281282900 646758796 /nfs/dbraw/zinc/75/87/96/646758796.db2.gz IWGZPDTUNZWOMM-HNNXBMFYSA-N 1 1 380.286 2.496 20 30 GEEDMO COc1ccc(Br)c([C@H](CO)[N@H+](C)CCC(=O)N(C)CCC#N)c1 ZINC000296153479 647245692 /nfs/dbraw/zinc/24/56/92/647245692.db2.gz KGPKNHLJEDWDFA-INIZCTEOSA-N 1 1 398.301 2.185 20 30 GEEDMO COc1ccc(Br)c([C@H](CO)[N@@H+](C)CCC(=O)N(C)CCC#N)c1 ZINC000296153479 647245700 /nfs/dbraw/zinc/24/57/00/647245700.db2.gz KGPKNHLJEDWDFA-INIZCTEOSA-N 1 1 398.301 2.185 20 30 GEEDMO COc1ccc(NC(=O)N2CC[N@@H+](C[C@@H](C)O)[C@H](C)C2)c(Br)c1 ZINC000330711363 647347755 /nfs/dbraw/zinc/34/77/55/647347755.db2.gz UUMGZSQFDUMMOX-VXGBXAGGSA-N 1 1 386.290 2.390 20 30 GEEDMO C[C@H]1CCCC[N@H+]1CCNC(=O)Nc1ccncc1I ZINC000330720194 647348825 /nfs/dbraw/zinc/34/88/25/647348825.db2.gz BPMJCIYLFBRFMU-NSHDSACASA-N 1 1 388.253 2.308 20 30 GEEDMO C[N@H+]1CC[C@@H]2CCN(S(=O)(=O)c3ccc(C#N)c(Br)c3)C[C@@H]21 ZINC000369629371 647780667 /nfs/dbraw/zinc/78/06/67/647780667.db2.gz MFNOAZKLMMEVIX-ABAIWWIYSA-N 1 1 384.299 2.035 20 30 GEEDMO C[N@H+]1CC[C@H]2CCN(S(=O)(=O)c3ccc(C#N)c(Br)c3)C[C@@H]21 ZINC000369629373 647780681 /nfs/dbraw/zinc/78/06/81/647780681.db2.gz MFNOAZKLMMEVIX-NHYWBVRUSA-N 1 1 384.299 2.035 20 30 GEEDMO N#Cc1ccc(S(=O)(=O)N[C@H]2CC[N@H+]3CCCC[C@H]23)cc1Br ZINC000408395028 647951905 /nfs/dbraw/zinc/95/19/05/647951905.db2.gz LXATWANXXCYHOQ-LSDHHAIUSA-N 1 1 384.299 2.226 20 30 GEEDMO CC(C)[N@H+]1CC[C@@H](N(C)S(=O)(=O)c2cc(Br)ccc2C#N)C1 ZINC000416495645 648148970 /nfs/dbraw/zinc/14/89/70/648148970.db2.gz MVOKLMOPFDMHTM-CQSZACIVSA-N 1 1 386.315 2.424 20 30 GEEDMO C[N@@H+](CCCCNS(=O)(=O)c1ccc(C#N)c(Br)c1)C1CC1 ZINC000416510403 648154045 /nfs/dbraw/zinc/15/40/45/648154045.db2.gz XPCGYDKWJGWWFB-UHFFFAOYSA-N 1 1 386.315 2.473 20 30 GEEDMO C[N@H+]1CCC[C@@H](CCNS(=O)(=O)c2cccc(Br)c2C#N)C1 ZINC000416558212 648170829 /nfs/dbraw/zinc/17/08/29/648170829.db2.gz OTPUVGTUDRMSMJ-LBPRGKRZSA-N 1 1 386.315 2.331 20 30 GEEDMO CC(C)C[NH+]1CCN(C(=O)C(=O)Nc2cccc(C#N)c2Br)CC1 ZINC000419655006 648360116 /nfs/dbraw/zinc/36/01/16/648360116.db2.gz GYVQSMYXLDRWRY-UHFFFAOYSA-N 1 1 393.285 2.059 20 30 GEEDMO CC[N@@H+]1C[C@H](C)N(C(=O)C(=O)Nc2cccc(C#N)c2Br)C[C@H]1C ZINC000419696906 648366024 /nfs/dbraw/zinc/36/60/24/648366024.db2.gz PRYCCUFIYJECJC-NEPJUHHUSA-N 1 1 393.285 2.200 20 30 GEEDMO CC[N@H+]1C[C@H](C)N(C(=O)C(=O)Nc2cccc(C#N)c2Br)C[C@H]1C ZINC000419696906 648366027 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