smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)c1ccc2c(c1)N=C(C)[N@+]2(CC)CC(=O)N1C[C@@H](C)O[C@@H](C)C1 ZINC000249707807 717165174 /nfs/dbraw/zinc/16/51/74/717165174.db2.gz QBDQNQGSGQWRMW-OWWKKJFISA-N 1 0 388.488 2.890 10 30 GFEERO Cc1ccc[n+](CC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)c1 ZINC000003400783 204004451 /nfs/dbraw/zinc/00/44/51/204004451.db2.gz OAVOVGZBIJJYTE-UHFFFAOYSA-O 1 0 380.390 2.777 10 30 GFEERO C[NH+]=C(NCc1nnc(-c2ccc(Br)cc2)[nH]1)N[C@@H](C)C(C)C ZINC000171616706 655153046 /nfs/dbraw/zinc/15/30/46/655153046.db2.gz BHDYYCHFTRUVND-NSHDSACASA-N 1 0 379.306 2.944 10 30 GFEERO CCOC(=O)c1ccc2c(c1)N=C(C)[N@+]2(CC)CC(=O)N1C[C@@H](C)O[C@H](C)C1 ZINC000249707797 717165107 /nfs/dbraw/zinc/16/51/07/717165107.db2.gz QBDQNQGSGQWRMW-FENDNCTDSA-N 1 0 388.488 2.890 10 30 GFEERO C[NH+]=C(NC[C@H](O)c1ccc(F)cc1)N(C)Cc1cc(Br)cn1C ZINC000261705442 655441867 /nfs/dbraw/zinc/44/18/67/655441867.db2.gz GRSYGGFZXLBBSP-INIZCTEOSA-N 1 0 397.292 2.668 10 30 GFEERO C[NH+]=C(N[C@@H]1C[C@@H]1C)NC1CCN(Cc2ccc(Br)cc2)CC1 ZINC000261970701 655443178 /nfs/dbraw/zinc/44/31/78/655443178.db2.gz MSHYPNAGZDLNPJ-SUMWQHHRSA-N 1 0 379.346 2.987 10 30 GFEERO CCOC(=O)c1ccc2c(c1)N=C(C)[N@@+]2(CC)[C@H](C)C(=O)NCCCOC ZINC000249697627 717164711 /nfs/dbraw/zinc/16/47/11/717164711.db2.gz BCIKPVYPRMRKSB-QKFKETGDSA-O 1 0 376.477 2.795 10 30 GFEERO C=CCN1C(=S)N=NC1c1sc(NC(=O)[C@H](CCC)[NH+](C)C)nc1C ZINC000159640159 551568609 /nfs/dbraw/zinc/56/86/09/551568609.db2.gz XALOEMRBRKUTAD-NSHDSACASA-N 1 0 380.543 2.854 10 30 GFEERO C[NH+]=C(NCc1ccc(Br)s1)N1CC[C@H](c2cnn(C)c2)C1 ZINC000262488807 655445952 /nfs/dbraw/zinc/44/59/52/655445952.db2.gz UEOVJBZYEKVIRE-NSHDSACASA-N 1 0 382.331 2.809 10 30 GFEERO C=C(Br)CNC(=O)NCC1CC[NH+](C[C@@H](O)c2ccccc2)CC1 ZINC000174376951 655200691 /nfs/dbraw/zinc/20/06/91/655200691.db2.gz MSJBDVLXTPISCY-QGZVFWFLSA-N 1 0 396.329 2.640 10 30 GFEERO C=CCn1nc(C(=O)N(C)C)c2c1CC[C@@H]([NH2+]Cc1cc(F)c(F)c(F)c1)C2 ZINC000014749497 206247829 /nfs/dbraw/zinc/24/78/29/206247829.db2.gz KHQVRGGKMWMCFA-CYBMUJFWSA-N 1 0 392.425 2.835 10 30 GFEERO C[NH+]=C(NCc1ccc(Br)s1)N1CC[C@@H](c2cnn(C)c2)C1 ZINC000262488806 655445991 /nfs/dbraw/zinc/44/59/91/655445991.db2.gz UEOVJBZYEKVIRE-LLVKDONJSA-N 1 0 382.331 2.809 10 30 GFEERO COc1ccccc1N1CC[NH+](C2CCN(c3ccc(C#N)cn3)CC2)CC1 ZINC000095521470 136181180 /nfs/dbraw/zinc/18/11/80/136181180.db2.gz JJMGELBNFOIYFA-UHFFFAOYSA-N 1 0 377.492 2.753 10 30 GFEERO CCCCS(=O)(=O)N1CC[C@@]2(C1)Nc1cccnc1[NH+]=C2NC1CCCC1 ZINC000096310054 520928641 /nfs/dbraw/zinc/92/86/41/520928641.db2.gz HBLFLWIAAAULRG-IBGZPJMESA-N 1 0 391.541 2.835 10 30 GFEERO C[NH+]=C(N[C@@H]1C[C@H]1C)NC1CCN(Cc2ccc(Br)cc2)CC1 ZINC000261970695 655443163 /nfs/dbraw/zinc/44/31/63/655443163.db2.gz MSHYPNAGZDLNPJ-CXAGYDPISA-N 1 0 379.346 2.987 10 30 GFEERO C[C@@H]([NH2+]CCC(=O)Nc1sccc1C#N)c1ccc(S(C)(=O)=O)cc1 ZINC000163532353 551620647 /nfs/dbraw/zinc/62/06/47/551620647.db2.gz HUTZJJCLCIFGJI-GFCCVEGCSA-N 1 0 377.491 2.703 10 30 GFEERO C=CCOC(=O)c1cc(NC(=O)C(F)(F)F)ccc1N1CC[NH+](CC)CC1 ZINC000226278119 518976830 /nfs/dbraw/zinc/97/68/30/518976830.db2.gz JINDCLBPPPHRCT-UHFFFAOYSA-N 1 0 385.386 2.672 10 30 GFEERO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(OC)cc1OC ZINC000020035658 520604963 /nfs/dbraw/zinc/60/49/63/520604963.db2.gz HEHPUEWNYYAFEJ-IBGZPJMESA-N 1 0 390.480 2.720 10 30 aggregator GFEERO C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@@H]([NH+]1CCCCCC1)C2 ZINC000014543184 206247367 /nfs/dbraw/zinc/24/73/67/206247367.db2.gz LPTRAUKOKVTFAH-QGZVFWFLSA-N 1 0 388.581 2.991 10 30 GFEERO C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@H]([NH+]1CCC(C)CC1)C2 ZINC000014542413 206247670 /nfs/dbraw/zinc/24/76/70/206247670.db2.gz HLIYKCRHDJSHNS-KRWDZBQOSA-N 1 0 388.581 2.847 10 30 GFEERO CCOC(=O)c1ccc2c(c1)N=C(C)[N@+]2(CC)[C@@H](C)C(=O)NCCCOC ZINC000249697626 717164539 /nfs/dbraw/zinc/16/45/39/717164539.db2.gz BCIKPVYPRMRKSB-PSLXWICFSA-O 1 0 376.477 2.795 10 30 GFEERO C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H]([NH+]1CCCCCCC1)C2 ZINC000014539534 209166290 /nfs/dbraw/zinc/16/62/90/209166290.db2.gz WNUAFNZDLOANNG-GOSISDBHSA-N 1 0 386.540 2.665 10 30 GFEERO C[NH+]=C(NCc1nnc(-c2ccc(Br)cc2)[nH]1)N[C@H](C)C(C)C ZINC000171616701 655153115 /nfs/dbraw/zinc/15/31/15/655153115.db2.gz BHDYYCHFTRUVND-LLVKDONJSA-N 1 0 379.306 2.944 10 30 GFEERO C=CC[NH+](CC=C)[C@H]1CCc2c(c(C(=O)NCCc3ccccc3)nn2C)C1 ZINC000014542790 209166911 /nfs/dbraw/zinc/16/69/11/209166911.db2.gz IAJSILVEPRADRI-IBGZPJMESA-N 1 0 378.520 2.924 10 30 GFEERO Cc1csc2c1nc(N1CCC[C@@H]([NH3+])C1)n(Cc1ccccc1C#N)c2=O ZINC000066101443 211001776 /nfs/dbraw/zinc/00/17/76/211001776.db2.gz KATIUIKHAYYOMJ-MRXNPFEDSA-N 1 0 379.489 2.614 10 30 GFEERO C=CCON1C(=O)C[C@H](C(=O)OC)C12CC[NH+](Cc1sccc1C)CC2 ZINC000072158603 518998550 /nfs/dbraw/zinc/99/85/50/518998550.db2.gz YSMXFBLEUANNEY-OAHLLOKOSA-N 1 0 378.494 2.530 10 30 GFEERO C=CCOC(=O)c1cc(N(C)C(=O)C(F)(F)F)ccc1N1CC[NH+](CC)CC1 ZINC000226278062 570935711 /nfs/dbraw/zinc/93/57/11/570935711.db2.gz VHTHRLPFURWUCD-UHFFFAOYSA-N 1 0 399.413 2.696 10 30 GFEERO C[NH+]=C(NCc1cc(F)cc(Br)c1)N1CC[C@H](c2cnn(C)c2)C1 ZINC000175581143 655223513 /nfs/dbraw/zinc/22/35/13/655223513.db2.gz JQTWONJMHMNXGB-ZDUSSCGKSA-N 1 0 394.292 2.887 10 30 GFEERO C[NH+]=C(NCc1ccc(C(N)=O)o1)N[C@@H](C)c1ccccc1Br ZINC000262463042 655445853 /nfs/dbraw/zinc/44/58/53/655445853.db2.gz XVCXUFOEEMBKKX-JTQLQIEISA-N 1 0 379.258 2.567 10 30 GFEERO C=C(Br)CNC(=O)NCC1CC[NH+](C[C@H](O)c2ccccc2)CC1 ZINC000174376937 655200810 /nfs/dbraw/zinc/20/08/10/655200810.db2.gz MSJBDVLXTPISCY-KRWDZBQOSA-N 1 0 396.329 2.640 10 30 GFEERO C=CCOc1ccccc1C[NH+]1CCC(n2cc(C(=O)NC3CC3)nn2)CC1 ZINC000014882536 519070111 /nfs/dbraw/zinc/07/01/11/519070111.db2.gz KKTIYZDVGJIQNS-UHFFFAOYSA-N 1 0 381.480 2.572 10 30 GFEERO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(OC)cc1OC ZINC000020035662 520604426 /nfs/dbraw/zinc/60/44/26/520604426.db2.gz HEHPUEWNYYAFEJ-LJQANCHMSA-N 1 0 390.480 2.720 10 30 aggregator GFEERO C[NH+]=C(NCc1cc(F)ccc1Br)N1CC[C@@H](c2cnn(C)c2)C1 ZINC000262459807 655445865 /nfs/dbraw/zinc/44/58/65/655445865.db2.gz MCCKALXVUWCUTA-GFCCVEGCSA-N 1 0 394.292 2.887 10 30 GFEERO CC[NH+]=C(NC[C@]1(O)CCSC1)N[C@@H](C)c1ccccc1Br ZINC000262476039 655445954 /nfs/dbraw/zinc/44/59/54/655445954.db2.gz ZTLVMZNONQXGOP-BLLLJJGKSA-N 1 0 386.359 2.933 10 30 GFEERO COc1ccc2c(c1CN1CC[NH2+]CC1)OC(=Cc1n[nH]c3ccccc13)C2=O ZINC000095562006 211276412 /nfs/dbraw/zinc/27/64/12/211276412.db2.gz HZMQZYRYZGLOKJ-NDENLUEZSA-N 1 0 390.443 2.593 10 30 in-vitro GFEERO C=CCN1C(=S)N=NC1c1sc(NC(=O)[C@@H](CCC)[NH+](C)C)nc1C ZINC000159640282 551568372 /nfs/dbraw/zinc/56/83/72/551568372.db2.gz XALOEMRBRKUTAD-LLVKDONJSA-N 1 0 380.543 2.854 10 30 GFEERO C=CCn1nc(C(=O)N(C)C)c2c1CC[C@H]([NH2+]CCc1c[nH]c3ccccc13)C2 ZINC000014742454 209166667 /nfs/dbraw/zinc/16/66/67/209166667.db2.gz IJBVIPLBFPMBGW-KRWDZBQOSA-N 1 0 391.519 2.942 10 30 GFEERO C=CCN1CC[C@@]2(CN(C(=O)c3ccc(Cl)cc3)CC[N@H+]2C)CCC1=O ZINC000095352805 518866846 /nfs/dbraw/zinc/86/68/46/518866846.db2.gz WHTKVDWONOFPOY-HXUWFJFHSA-N 1 0 375.900 2.665 10 30 GFEERO C[NH+]=C(NC[C@@H]1CCC[C@H]1O)NCC1(c2ccccc2Br)CC1 ZINC000262813241 655447106 /nfs/dbraw/zinc/44/71/06/655447106.db2.gz VWFGZTOOTGPUTL-XJKSGUPXSA-N 1 0 380.330 2.807 10 30 GFEERO CCOC(=O)c1ccc2c(c1)N=C(C)[N@+]2(CC)[C@H](C)C(=O)NCCCOC ZINC000249697624 717164787 /nfs/dbraw/zinc/16/47/87/717164787.db2.gz BCIKPVYPRMRKSB-FATZIPQQSA-O 1 0 376.477 2.795 10 30 GFEERO C[NH+]=C(N[C@@H]1C[C@H]1C)N[C@@H]1CCN(c2ncc(C(F)(F)F)cc2Cl)C1 ZINC000262005352 655443394 /nfs/dbraw/zinc/44/33/94/655443394.db2.gz VMYJPQAXZZLLEI-IRUJWGPZSA-N 1 0 375.826 2.906 10 30 GFEERO Cc1csc2nc(N3CCC[C@@H]([NH3+])C3)n(Cc3ccccc3C#N)c(=O)c12 ZINC000066100245 222137629 /nfs/dbraw/zinc/13/76/29/222137629.db2.gz DJHNXCBJNMGCIR-MRXNPFEDSA-N 1 0 379.489 2.614 10 30 GFEERO CC(C)[N@H+]1C[C@H](NS(=O)(=O)c2ccc(C#N)c(C(F)(F)F)c2)[C@@H](C)C1 ZINC000177666665 552156619 /nfs/dbraw/zinc/15/66/19/552156619.db2.gz GIHHDXKZRYYPHH-NHYWBVRUSA-N 1 0 375.416 2.584 10 30 GFEERO C#CCOc1ccc(Br)cc1C[NH2+][C@@H]1CCc2nc(CC)nn2C1 ZINC000109072929 655141665 /nfs/dbraw/zinc/14/16/65/655141665.db2.gz GPOXHPHEHWXFDA-OAHLLOKOSA-N 1 0 389.297 2.720 10 30 GFEERO C=C(Br)CNC(=O)N1CC[C@@H](C[N@@H+](C)Cc2scnc2C)C1 ZINC000190701977 655394249 /nfs/dbraw/zinc/39/42/49/655394249.db2.gz WRWXCOPLAQQCMW-ZDUSSCGKSA-N 1 0 387.347 2.823 10 30 GFEERO COc1cc2c(cc1OC)C[N@@H+](C1CCN(c3ccc(C#N)cn3)CC1)CC2 ZINC000095503597 136180117 /nfs/dbraw/zinc/18/01/17/136180117.db2.gz BTINBGXYPYHNSC-UHFFFAOYSA-N 1 0 378.476 2.998 10 30 GFEERO C=CCON1C(=O)C[C@@H](C(=O)OC)C12CC[NH+](Cc1sccc1C)CC2 ZINC000072158602 518997729 /nfs/dbraw/zinc/99/77/29/518997729.db2.gz YSMXFBLEUANNEY-HNNXBMFYSA-N 1 0 378.494 2.530 10 30 GFEERO Cn1cc(C[N@@H+]2CCCN(Cc3ccc(C#N)cc3Br)CC2)cn1 ZINC000181099568 552246476 /nfs/dbraw/zinc/24/64/76/552246476.db2.gz LTRJKEYSFWWRNU-UHFFFAOYSA-N 1 0 388.313 2.762 10 30 GFEERO C#CCN(C)C(=O)C[C@@H]1CC[NH2+]C[C@@H]1Cc1cc(CN(C)c2ccccc2)on1 ZINC000012482714 291117560 /nfs/dbraw/zinc/11/75/60/291117560.db2.gz DEFKFZXXUCUZAY-OALUTQOASA-N 1 0 394.519 2.561 10 30 GFEERO C[NH+]=C(NCc1cc(F)ccc1Br)N1CC[C@H](c2cnn(C)c2)C1 ZINC000262459810 655445860 /nfs/dbraw/zinc/44/58/60/655445860.db2.gz MCCKALXVUWCUTA-LBPRGKRZSA-N 1 0 394.292 2.887 10 30 GFEERO C[NH+]=C(NC[C@@H](O)c1ccc(F)cc1)N(C)Cc1cc(Br)cn1C ZINC000261705444 655441887 /nfs/dbraw/zinc/44/18/87/655441887.db2.gz GRSYGGFZXLBBSP-MRXNPFEDSA-N 1 0 397.292 2.668 10 30 GFEERO C=CCn1ncc(C[NH+]2CCC3(CCN(C(=O)c4ccno4)CC3)CC2)c1C ZINC000072122470 519291979 /nfs/dbraw/zinc/29/19/79/519291979.db2.gz PNDDNJDKWWGAPP-UHFFFAOYSA-N 1 0 383.496 2.884 10 30 GFEERO CC(C)[N@@H+]1C[C@@H](C)[C@H](NS(=O)(=O)c2ccc(C(F)(F)F)cc2C#N)C1 ZINC000245778922 553096919 /nfs/dbraw/zinc/09/69/19/553096919.db2.gz BQOIYYGPXKYLAY-BXUZGUMPSA-N 1 0 375.416 2.584 10 30 GFEERO C=CCOc1c(Br)cc(CN2CCO[C@H](C[NH+](C)C)C2)cc1OC ZINC000128210251 551347784 /nfs/dbraw/zinc/34/77/84/551347784.db2.gz JSWLUESCCBIQCR-OAHLLOKOSA-N 1 0 399.329 2.785 10 30 GFEERO C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@@H]([N@@H+](C)CC(C)C)C2 ZINC000014542721 206246934 /nfs/dbraw/zinc/24/69/34/206246934.db2.gz SDMREDOYHPQAOM-MRXNPFEDSA-N 1 0 376.570 2.703 10 30 GFEERO C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@@H]([NH+]1CCC(C)CC1)C2 ZINC000014542412 206247598 /nfs/dbraw/zinc/24/75/98/206247598.db2.gz HLIYKCRHDJSHNS-QGZVFWFLSA-N 1 0 388.581 2.847 10 30 GFEERO C[NH+]=C(NC[C@@H]1CCC[C@@H]1O)NCC1(c2ccccc2Br)CC1 ZINC000262813235 655447141 /nfs/dbraw/zinc/44/71/41/655447141.db2.gz VWFGZTOOTGPUTL-BBRMVZONSA-N 1 0 380.330 2.807 10 30 GFEERO CCOC(=O)c1ccc2c(c1)N=C(C)[N@@+]2(CC)CC(=O)N1C[C@@H](C)O[C@@H](C)C1 ZINC000249707804 717165149 /nfs/dbraw/zinc/16/51/49/717165149.db2.gz QBDQNQGSGQWRMW-JPMUSVJPSA-N 1 0 388.488 2.890 10 30 GFEERO C=CCN1CC[C@]2(CN(C(=O)c3ccc(Cl)cc3)CC[N@H+]2C)CCC1=O ZINC000095352804 518867103 /nfs/dbraw/zinc/86/71/03/518867103.db2.gz WHTKVDWONOFPOY-FQEVSTJZSA-N 1 0 375.900 2.665 10 30 GFEERO C=C1Cc2cc3c(cc2C[N+](C)=C1c1cc2c(cc1C(=O)OC)OCO2)OCO3 ZINC000105375607 570923121 /nfs/dbraw/zinc/92/31/21/570923121.db2.gz QRIMLFRSYJBUBM-UHFFFAOYSA-N 1 0 394.403 2.675 10 30 GFEERO O=C(C[N+]12CCN(CC1)CC2)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1 ZINC000029219755 717116779 /nfs/dbraw/zinc/11/67/79/717116779.db2.gz XOCMTPBRQGYRMY-IBGZPJMESA-N 1 0 399.902 2.757 10 30 GFEERO C=CCOc1c(Br)cc(CN2CCO[C@@H](C[NH+](C)C)C2)cc1OC ZINC000128210479 551347799 /nfs/dbraw/zinc/34/77/99/551347799.db2.gz JSWLUESCCBIQCR-HNNXBMFYSA-N 1 0 399.329 2.785 10 30 GFEERO Cn1cc(C[N@@H+]2CCCN(Cc3cc(C#N)ccc3Br)CC2)cn1 ZINC000191785654 552537976 /nfs/dbraw/zinc/53/79/76/552537976.db2.gz IBCITZMOLWYUIW-UHFFFAOYSA-N 1 0 388.313 2.762 10 30 GFEERO N#Cc1cc(S(=O)(=O)N2C[C@@H](C[NH3+])[C@H](c3ccccc3)C2)ccc1Cl ZINC000261873965 553161888 /nfs/dbraw/zinc/16/18/88/553161888.db2.gz SRGUAFYPSVJENB-WBVHZDCISA-N 1 0 375.881 2.575 10 30 GFEERO CCOC(=O)c1ccc2c(c1)N=C(C)[N@+]2(CC)CC(=O)N1C[C@H](C)O[C@@H](C)C1 ZINC000249707801 717165083 /nfs/dbraw/zinc/16/50/83/717165083.db2.gz QBDQNQGSGQWRMW-ISQRANHSSA-N 1 0 388.488 2.890 10 30 GFEERO N#Cc1ccc(C(=O)NC[C@H]([NH3+])c2ccc(C(=O)Nc3ccncc3)cc2)cc1 ZINC000090587149 206298906 /nfs/dbraw/zinc/29/89/06/206298906.db2.gz JLHBQORCEMTDRI-FQEVSTJZSA-N 1 0 385.427 2.635 10 30 GFEERO C[NH+]=C(NCc1cc(F)cc(Br)c1)N1CC[C@@H](c2cnn(C)c2)C1 ZINC000175581163 655223396 /nfs/dbraw/zinc/22/33/96/655223396.db2.gz JQTWONJMHMNXGB-CYBMUJFWSA-N 1 0 394.292 2.887 10 30 GFEERO O=C(C[N+]12CCN(CC1)CC2)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1 ZINC000029219751 717116702 /nfs/dbraw/zinc/11/67/02/717116702.db2.gz XOCMTPBRQGYRMY-LJQANCHMSA-N 1 0 399.902 2.757 10 30 GFEERO CC(C)[N@@H+]1C[C@@H](C)[C@H](NS(=O)(=O)c2ccc(C#N)c(C(F)(F)F)c2)C1 ZINC000246356367 553106357 /nfs/dbraw/zinc/10/63/57/553106357.db2.gz GIHHDXKZRYYPHH-IAQYHMDHSA-N 1 0 375.416 2.584 10 30 GFEERO COC1(c2nc(-c3cnccn3)no2)CC[NH+](Cc2ccc(C#N)cc2C)CC1 ZINC000583615174 570800005 /nfs/dbraw/zinc/80/00/05/570800005.db2.gz OMFFRNILNATXPA-UHFFFAOYSA-N 1 0 390.447 2.844 10 30 GFEERO CC(C)[N@H+]1C[C@H](NS(=O)(=O)c2ccc(C(F)(F)F)cc2C#N)[C@@H](C)C1 ZINC000123344312 551305522 /nfs/dbraw/zinc/30/55/22/551305522.db2.gz BQOIYYGPXKYLAY-FZMZJTMJSA-N 1 0 375.416 2.584 10 30 GFEERO CC(C)[N@@H+]1C[C@H](C)[C@H](NS(=O)(=O)c2ccc(C#N)c(C(F)(F)F)c2)C1 ZINC000246356376 553106204 /nfs/dbraw/zinc/10/62/04/553106204.db2.gz GIHHDXKZRYYPHH-XHDPSFHLSA-N 1 0 375.416 2.584 10 30 GFEERO C=C(Br)CNC(=O)N1CC[C@H](C[N@@H+](C)Cc2scnc2C)C1 ZINC000190701998 655394138 /nfs/dbraw/zinc/39/41/38/655394138.db2.gz WRWXCOPLAQQCMW-CYBMUJFWSA-N 1 0 387.347 2.823 10 30 GFEERO C[NH+]=C(NC[C@@H]1CCC[C@H]1O)NCC1(c2cccc(Br)c2)CC1 ZINC000262801046 655447090 /nfs/dbraw/zinc/44/70/90/655447090.db2.gz RCPCOXJZIAPAIE-XJKSGUPXSA-N 1 0 380.330 2.807 10 30 GFEERO C[NH+]=C(NC[C@@H]1CCC[C@@H]1O)NCC1(c2cccc(Br)c2)CC1 ZINC000262801043 655447191 /nfs/dbraw/zinc/44/71/91/655447191.db2.gz RCPCOXJZIAPAIE-BBRMVZONSA-N 1 0 380.330 2.807 10 30 GFEERO CC(C)N(C)S(=O)(=O)c1ccc(NC(=O)C[N+](C)(C)C2CCCC2)cc1 ZINC000029414763 717118957 /nfs/dbraw/zinc/11/89/57/717118957.db2.gz SVVHYLROQMMGNO-UHFFFAOYSA-O 1 0 382.550 2.673 10 30 GFEERO CC(C)[N@@H+]1C[C@@H](C)[C@@H](NS(=O)(=O)c2ccc(C(F)(F)F)cc2C#N)C1 ZINC000123344120 551305632 /nfs/dbraw/zinc/30/56/32/551305632.db2.gz BQOIYYGPXKYLAY-RISCZKNCSA-N 1 0 375.416 2.584 10 30 GFEERO CC(C)[N@@H+]1C[C@@H](C)[C@@H](NS(=O)(=O)c2ccc(C#N)c(C(F)(F)F)c2)C1 ZINC000177666656 552156569 /nfs/dbraw/zinc/15/65/69/552156569.db2.gz GIHHDXKZRYYPHH-ABAIWWIYSA-N 1 0 375.416 2.584 10 30 GFEERO O=C(NO)c1cnc(C2C[C@H]3C([NH2+]Cc4ccc5cc(F)ccc5n4)[C@H]3C2)nc1 ZINC000095930186 211283701 /nfs/dbraw/zinc/28/37/01/211283701.db2.gz YUARZLJFVKGLFC-GLWNUCNYSA-N 1 0 393.422 2.565 10 30 GFEERO COc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000102733437 524105938 /nfs/dbraw/zinc/10/59/38/524105938.db2.gz MQDWRRKLSGTPRN-LAFOYAEKSA-N 1 0 398.434 2.818 10 30 GFEERO C#CCOc1ccc(Br)cc1C[NH2+][C@H]1CCc2nc(CC)nn2C1 ZINC000109072932 655141737 /nfs/dbraw/zinc/14/17/37/655141737.db2.gz GPOXHPHEHWXFDA-HNNXBMFYSA-N 1 0 389.297 2.720 10 30 GFEERO COc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CC[NH+](C)C)c1 ZINC000102733439 524168725 /nfs/dbraw/zinc/16/87/25/524168725.db2.gz MQDWRRKLSGTPRN-HQMFNGAOSA-N 1 0 398.434 2.818 10 30 GFEERO C[NH+]=C(NCc1ccc(Br)c(F)c1)N1CC[C@@H](c2cnn(C)c2)C1 ZINC000262441972 655445862 /nfs/dbraw/zinc/44/58/62/655445862.db2.gz HUIOKFTZFXDLBT-CYBMUJFWSA-N 1 0 394.292 2.887 10 30 GFEERO C[C@H]([NH2+]CCC(=O)Nc1sccc1C#N)c1ccc(S(C)(=O)=O)cc1 ZINC000163532199 551620939 /nfs/dbraw/zinc/62/09/39/551620939.db2.gz HUTZJJCLCIFGJI-LBPRGKRZSA-N 1 0 377.491 2.703 10 30 GFEERO Cc1nc(CN2CCCN(Cc3cc(C#N)ccc3Br)CC2)no1 ZINC000191785380 552538055 /nfs/dbraw/zinc/53/80/55/552538055.db2.gz FOBSHMKFAXYCJW-UHFFFAOYSA-N 1 0 390.285 2.720 10 30 GFEERO C[NH+]=C(N[C@@H]1C[C@@H]1C)N[C@@H]1CCN(c2ncc(C(F)(F)F)cc2Cl)C1 ZINC000262005358 655443399 /nfs/dbraw/zinc/44/33/99/655443399.db2.gz VMYJPQAXZZLLEI-UFGOTCBOSA-N 1 0 375.826 2.906 10 30 GFEERO C[NH+]=C(NCc1ccc(C(N)=O)o1)N[C@H](C)c1ccccc1Br ZINC000262463043 655445792 /nfs/dbraw/zinc/44/57/92/655445792.db2.gz XVCXUFOEEMBKKX-SNVBAGLBSA-N 1 0 379.258 2.567 10 30 GFEERO CCCCS(=O)(=O)N1CC[C@]2(C1)Nc1cccnc1[NH+]=C2NC1CCCC1 ZINC000096310053 520928169 /nfs/dbraw/zinc/92/81/69/520928169.db2.gz HBLFLWIAAAULRG-LJQANCHMSA-N 1 0 391.541 2.835 10 30 GFEERO CCOC(=O)c1ccc2c(c1)N=C(C)[N@@+]2(CC)[C@@H](C)C(=O)NCCCOC ZINC000249697625 717164701 /nfs/dbraw/zinc/16/47/01/717164701.db2.gz BCIKPVYPRMRKSB-LFVRLGFBSA-O 1 0 376.477 2.795 10 30 GFEERO C=CCn1nc(C(=O)N(C)C)c2c1CC[C@@H]([NH2+]CCc1c[nH]c3ccccc13)C2 ZINC000014742453 212100480 /nfs/dbraw/zinc/10/04/80/212100480.db2.gz IJBVIPLBFPMBGW-QGZVFWFLSA-N 1 0 391.519 2.942 10 30 GFEERO CC(C)[N@@H+]1C[C@H](C)[C@H](NS(=O)(=O)c2ccc(C(F)(F)F)cc2C#N)C1 ZINC000245778925 553097188 /nfs/dbraw/zinc/09/71/88/553097188.db2.gz BQOIYYGPXKYLAY-SMDDNHRTSA-N 1 0 375.416 2.584 10 30 GFEERO C[NH+]=C(NCc1ccc(Br)c(F)c1)N1CC[C@H](c2cnn(C)c2)C1 ZINC000262441974 655445801 /nfs/dbraw/zinc/44/58/01/655445801.db2.gz HUIOKFTZFXDLBT-ZDUSSCGKSA-N 1 0 394.292 2.887 10 30 GFEERO CC[NH+]=C(NC[C@]1(O)CCSC1)N[C@H](C)c1ccccc1Br ZINC000262476045 655445980 /nfs/dbraw/zinc/44/59/80/655445980.db2.gz ZTLVMZNONQXGOP-MLGOLLRUSA-N 1 0 386.359 2.933 10 30 GFEERO