smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Nc1c(F)cccc1C(=O)CCC[N@H+]1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCCS3 ZINC000013487997 562989569 /nfs/dbraw/zinc/98/95/69/562989569.db2.gz AXPPZNGPLKJAFR-ICSRJNTNSA-N 1 1 425.573 4.545 1 0 IJAFMO CC(C)Oc1ccccc1N1CC[NH+]([C@H](C)c2cccc(C(=O)N3CCCCC3)c2)CC1 ZINC000013779668 563006200 /nfs/dbraw/zinc/00/62/00/563006200.db2.gz MFZUUTXPCFSYKC-JOCHJYFZSA-N 1 1 435.612 4.983 1 0 IJAFMO Cc1cc2[nH]c(-c3ccc(OCCCN4CCC[N@H+](C)CC4)cc3Cl)nc2c(C)c1 ZINC000023361034 563027222 /nfs/dbraw/zinc/02/72/22/563027222.db2.gz JMQRDCNEFGNPAL-UHFFFAOYSA-N 1 1 426.992 4.907 1 0 IJAFMO Cc1cc2[nH]c(-c3ccc(OCCC[N@H+]4CCCN(C)CC4)cc3Cl)nc2c(C)c1 ZINC000023361034 563027224 /nfs/dbraw/zinc/02/72/24/563027224.db2.gz JMQRDCNEFGNPAL-UHFFFAOYSA-N 1 1 426.992 4.907 1 0 IJAFMO Cc1cc2[nH]c(-c3ccc(OCCC[N@@H+]4CCCN(C)CC4)cc3Cl)nc2c(C)c1 ZINC000023361034 563027226 /nfs/dbraw/zinc/02/72/26/563027226.db2.gz JMQRDCNEFGNPAL-UHFFFAOYSA-N 1 1 426.992 4.907 1 0 IJAFMO Cc1cc2nc(-c3ccc(OCCCN4CCC[N@@H+](C)CC4)cc3Cl)[nH]c2c(C)c1 ZINC000023361034 563027228 /nfs/dbraw/zinc/02/72/28/563027228.db2.gz JMQRDCNEFGNPAL-UHFFFAOYSA-N 1 1 426.992 4.907 1 0 IJAFMO Cc1cc2nc(-c3ccc(OCCCN4CCC[N@H+](C)CC4)cc3Cl)[nH]c2c(C)c1 ZINC000023361034 563027230 /nfs/dbraw/zinc/02/72/30/563027230.db2.gz JMQRDCNEFGNPAL-UHFFFAOYSA-N 1 1 426.992 4.907 1 0 IJAFMO Cc1cc2nc(-c3ccc(OCCC[N@H+]4CCCN(C)CC4)cc3Cl)[nH]c2c(C)c1 ZINC000023361034 563027232 /nfs/dbraw/zinc/02/72/32/563027232.db2.gz JMQRDCNEFGNPAL-UHFFFAOYSA-N 1 1 426.992 4.907 1 0 IJAFMO Cc1cc2nc(-c3ccc(OCCC[N@@H+]4CCCN(C)CC4)cc3Cl)[nH]c2c(C)c1 ZINC000023361034 563027234 /nfs/dbraw/zinc/02/72/34/563027234.db2.gz JMQRDCNEFGNPAL-UHFFFAOYSA-N 1 1 426.992 4.907 1 0 IJAFMO CC(=O)N1N=C(c2cc(F)ccc2F)C[C@@]1(CCC[N@H+]1CC[C@H](F)C1)c1ccccc1 ZINC000028827238 563066648 /nfs/dbraw/zinc/06/66/48/563066648.db2.gz PHEQKOZPWQBPMC-RDPSFJRHSA-N 1 1 429.486 4.641 1 0 IJAFMO O=C(NCCCC[NH+]1CCN(C(c2ccccc2)c2ccccc2)CC1)c1cccs1 ZINC000028869746 563067384 /nfs/dbraw/zinc/06/73/84/563067384.db2.gz WQUZZFHQRGWHPE-UHFFFAOYSA-N 1 1 433.621 4.665 1 0 IJAFMO C[NH2+]Cc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1ccc(SC)c(C)c1 ZINC000029129266 563075358 /nfs/dbraw/zinc/07/53/58/563075358.db2.gz HASNZFFRDSPBMJ-UHFFFAOYSA-N 1 1 439.625 4.539 1 0 IJAFMO CCCOC(=O)[C@]1(c2ccccc2)C[C@@H]1C[N@H+]1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C ZINC000029549185 563081876 /nfs/dbraw/zinc/08/18/76/563081876.db2.gz QXILIDAPWMAIFL-WGLZNKRWSA-N 1 1 433.592 4.828 1 0 IJAFMO O=C(NCCCNc1cc[nH+]c2cc(Cl)ccc12)c1c(F)c(F)c(F)c(F)c1F ZINC000040862176 563108150 /nfs/dbraw/zinc/10/81/50/563108150.db2.gz OQIOMMZOGWPZDA-UHFFFAOYSA-N 1 1 429.776 4.816 1 0 IJAFMO CCCCCCS[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3CC2CC2)[C@H]1O5 ZINC000040863633 563108491 /nfs/dbraw/zinc/10/84/91/563108491.db2.gz QAJHOJPCQXSPCU-UYWPOZDSSA-N 1 1 443.653 4.638 1 0 IJAFMO O=C(Nc1ccc2c(c1)CCN2[C@H]1CC[N@@H+](Cc2cc(F)cc(F)c2F)C1)c1ccco1 ZINC000045187620 563122882 /nfs/dbraw/zinc/12/28/82/563122882.db2.gz BXVURZKXWIAPHR-IBGZPJMESA-N 1 1 441.453 4.586 1 0 IJAFMO O=C(Nc1ccc2c(c1)CCN2[C@H]1CC[N@H+](Cc2cc(F)cc(F)c2F)C1)c1ccco1 ZINC000045187620 563122883 /nfs/dbraw/zinc/12/28/83/563122883.db2.gz BXVURZKXWIAPHR-IBGZPJMESA-N 1 1 441.453 4.586 1 0 IJAFMO O=C(NC1CCC([N@H+]2CCC[C@H](OCc3ccccc3)C2)CC1)c1cc2ccccc2[nH]1 ZINC000045201961 563124902 /nfs/dbraw/zinc/12/49/02/563124902.db2.gz NGXOTMIYTXDTEC-VHYCJAOWSA-N 1 1 431.580 4.890 1 0 IJAFMO CCC[N@@H+](CCCc1ccc(F)cc1)Cc1ccc(N)c(I)c1 ZINC000049582965 563138976 /nfs/dbraw/zinc/13/89/76/563138976.db2.gz MONIOGAQYVKPEI-UHFFFAOYSA-N 1 1 426.317 4.857 1 0 IJAFMO CC[N@H+](CCO)Cc1csc(-c2cn(CC3CCOCC3)c3c2cccc3Cl)n1 ZINC000071318941 563162172 /nfs/dbraw/zinc/16/21/72/563162172.db2.gz UKOAAEWZHAWVNQ-UHFFFAOYSA-N 1 1 434.005 4.659 1 0 IJAFMO CC[N@@H+](CCO)Cc1csc(-c2cn(CC3CCOCC3)c3c2cccc3Cl)n1 ZINC000071318941 563162173 /nfs/dbraw/zinc/16/21/73/563162173.db2.gz UKOAAEWZHAWVNQ-UHFFFAOYSA-N 1 1 434.005 4.659 1 0 IJAFMO C[N@@H+](CCNC[C@@H](O)c1cc(C(F)(F)F)nc2c1cccc2C(F)(F)F)C1CCCC1 ZINC000072180615 563166937 /nfs/dbraw/zinc/16/69/37/563166937.db2.gz BEENWVQZLLUHPI-QGZVFWFLSA-N 1 1 449.439 4.770 1 0 IJAFMO CN(CC[NH2+]C[C@@H](O)c1cc(C(F)(F)F)nc2c1cccc2C(F)(F)F)C1CCCC1 ZINC000072180615 563166938 /nfs/dbraw/zinc/16/69/38/563166938.db2.gz BEENWVQZLLUHPI-QGZVFWFLSA-N 1 1 449.439 4.770 1 0 IJAFMO CCN(CCCCC[N@H+]1CC[C@@H]2CCCC[C@@H]2C1)S(=O)(=O)c1cccc2cccnc21 ZINC000073170189 563169851 /nfs/dbraw/zinc/16/98/51/563169851.db2.gz NFWYKNZYWPLWFU-JTHBVZDNSA-N 1 1 443.657 4.928 1 0 IJAFMO Cc1[nH]nc2ccc(-c3cncc(OC[C@H]([NH3+])Cc4cccc(OC(F)(F)F)c4)c3)cc12 ZINC000073296033 563172073 /nfs/dbraw/zinc/17/20/73/563172073.db2.gz VXYDJXMHISGSDA-GOSISDBHSA-N 1 1 442.441 4.781 1 0 IJAFMO O=C(O[C@@H]1CCCC[C@H]1n1cc(C[NH+]2CCC(c3ccccc3)CC2)nn1)c1ccccc1 ZINC000082151179 563173269 /nfs/dbraw/zinc/17/32/69/563173269.db2.gz HSXSEWKZOOQTOG-CLJLJLNGSA-N 1 1 444.579 4.998 1 0 IJAFMO Cc1ccccc1-c1ccc([C@@H]2[C@@H](CO)[N@H+]3CCCCN(C(=O)NC4CCCC4)C[C@H]23)cc1 ZINC000095600972 563192708 /nfs/dbraw/zinc/19/27/08/563192708.db2.gz TVOCGSUEDUOAHV-PFBJBMPXSA-N 1 1 447.623 4.539 1 0 IJAFMO COc1cc2c(cc1OC)[C@@H]1C[C@H](C[C@H]3CCCC[N@H+]31)OC(=O)/C=C\c1ccc(O)c-2c1 ZINC000005371559 291391205 /nfs/dbraw/zinc/39/12/05/291391205.db2.gz WCZWUYYJZVBKDZ-VMSBZHFZSA-N 1 1 435.520 4.704 1 0 biogenic,in-vitro IJAFMO O=S(=O)(c1ccccc1)N1CCC[C@@]2(CC[N@H+](C(c3ccccc3)c3ccccc3)C2)C1 ZINC000003955737 562939894 /nfs/dbraw/zinc/93/98/94/562939894.db2.gz CPSNMFMVXIPDSW-MHZLTWQESA-N 1 1 446.616 4.953 1 0 IJAFMO CC[N@H+](Cc1ccc(-c2cc(S(=O)(=O)CC)ccc2OC)[nH]1)[C@H]1CCc2ccccc21 ZINC000006013333 562945809 /nfs/dbraw/zinc/94/58/09/562945809.db2.gz LALPTZBNNOBOPF-DEOSSOPVSA-N 1 1 438.593 4.993 1 0 IJAFMO CC[N@@H+](Cc1ccc(-c2cc(S(=O)(=O)CC)ccc2OC)[nH]1)[C@H]1CCc2ccccc21 ZINC000006013333 562945810 /nfs/dbraw/zinc/94/58/10/562945810.db2.gz LALPTZBNNOBOPF-DEOSSOPVSA-N 1 1 438.593 4.993 1 0 IJAFMO CCn1c2ccccc2c2sc(C(=O)NCCC[N@@H+](CC)Cc3ccccc3)cc2c1=O ZINC000008599364 562954713 /nfs/dbraw/zinc/95/47/13/562954713.db2.gz DKLSAWSOANZBFP-UHFFFAOYSA-N 1 1 447.604 4.878 1 0 IJAFMO COc1ccc(SC[C@H](Cc2ccccc2)N2CC[N@@H+](CC(C)C)CCC2=O)cc1 ZINC000013829720 563010877 /nfs/dbraw/zinc/01/08/77/563010877.db2.gz BISQWFWJJYVZPX-QFIPXVFZSA-N 1 1 426.626 4.589 1 0 IJAFMO O=c1ccoc2cc(OCCC[NH+]3CCN(c4ccc(Cl)c(Cl)c4)CC3)ccc12 ZINC000013860925 563012601 /nfs/dbraw/zinc/01/26/01/563012601.db2.gz REJKRHRVXPPFCC-UHFFFAOYSA-N 1 1 433.335 4.691 1 0 IJAFMO Cc1[nH]nc2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4ccc(Br)cc4)c3)cc12 ZINC000016052570 563020888 /nfs/dbraw/zinc/02/08/88/563020888.db2.gz VLPMRZSKJUTRBQ-IBGZPJMESA-N 1 1 437.341 4.645 1 0 in-vivo IJAFMO NC(=O)c1ccc2c(c1)CCO[C@H]2CC[N@@H+]1CC=C(c2csc3cc(F)ccc32)CC1 ZINC000026490199 563032445 /nfs/dbraw/zinc/03/24/45/563032445.db2.gz ADEBGCBREGNKQR-QHCPKHFHSA-N 1 1 436.552 4.933 1 0 IJAFMO CC(=O)Nc1cc(Cl)ccc1/C=C/C(=O)N1C[C@@H](C)[N@@H+](Cc2ccc(F)cc2)C[C@@H]1C ZINC000028530517 563057573 /nfs/dbraw/zinc/05/75/73/563057573.db2.gz MDORNLMADCVHFZ-QZKWLWDQSA-N 1 1 443.950 4.572 1 0 IJAFMO CC(=O)Nc1cc(Cl)ccc1/C=C/C(=O)N1C[C@@H](C)[N@H+](Cc2ccc(F)cc2)C[C@@H]1C ZINC000028530517 563057574 /nfs/dbraw/zinc/05/75/74/563057574.db2.gz MDORNLMADCVHFZ-QZKWLWDQSA-N 1 1 443.950 4.572 1 0 IJAFMO CC[N@@H+](CCCCOCc1ccc(OC)c(OC)c1)[C@H]1CCc2cc(OC)ccc2C1 ZINC000028767001 563064232 /nfs/dbraw/zinc/06/42/32/563064232.db2.gz XHUPUUOMSBESNX-QHCPKHFHSA-N 1 1 427.585 4.889 1 0 IJAFMO COc1ccc2nccc([C@@H]3CN(CCC[N@@H+](C)Cc4cc5ccccc5[nH]4)C(=O)O3)c2c1 ZINC000028892363 563068455 /nfs/dbraw/zinc/06/84/55/563068455.db2.gz AEAOMQAWGDKZCV-VWLOTQADSA-N 1 1 444.535 4.740 1 0 IJAFMO CC(C)[C@@H](C[N@H+]1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)c1c[nH]c2cc(O)ccc12 ZINC000029134192 563076054 /nfs/dbraw/zinc/07/60/54/563076054.db2.gz SSYCPUQQYDBIFF-YJIIWGRFSA-N 1 1 449.595 4.633 1 0 IJAFMO C[C@H](O)[C@H](C)OC(=O)[C@@H]1C[C@H]2c3cccc4c3c(cn4C3CCCCCC3)C[C@H]2[N@@H+](C)C1 ZINC000029488941 563081461 /nfs/dbraw/zinc/08/14/61/563081461.db2.gz RPRVYTFKQFZVOD-PXNUWXKTSA-N 1 1 438.612 4.809 1 0 IJAFMO COc1ccc(CN2CC[NH+]([C@@H](c3ccccc3Cl)[C@H](O)c3ccccc3)CC2)cc1 ZINC000031516244 563083425 /nfs/dbraw/zinc/08/34/25/563083425.db2.gz IGFBDYAADYLYDQ-IZZNHLLZSA-N 1 1 436.983 4.941 1 0 IJAFMO COc1ccc(C2([C@H]3c4cc(OC)c(OC)cc4CC[N@@H+]3C)SCCCS2)cc1O ZINC000031871037 563083634 /nfs/dbraw/zinc/08/36/34/563083634.db2.gz QYICIXLISYZRKO-JOCHJYFZSA-N 1 1 447.622 4.670 1 0 IJAFMO COC(=O)C[NH2+]C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000040567675 563105119 /nfs/dbraw/zinc/10/51/19/563105119.db2.gz RHXHNOLOJMIDPC-XCFZJUKMSA-N 1 1 445.644 4.896 1 0 IJAFMO C[N@H+]1C[C@@H](c2ccccc2)[C@@]2(CCc3c4ccccc4[nH]c3C2=O)[C@@]12c1ccccc1NC2=O ZINC000040900697 563110998 /nfs/dbraw/zinc/11/09/98/563110998.db2.gz KXESXFJQEFFWFY-GJDOKZOISA-N 1 1 447.538 4.860 1 0 IJAFMO CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2C[C@@H]2CCC[N@H+]2C)cc1 ZINC000042889154 563115996 /nfs/dbraw/zinc/11/59/96/563115996.db2.gz WAVFWCJMJRGYQT-QFIPXVFZSA-N 1 1 448.611 4.602 1 0 IJAFMO CCn1nc(C)c2c1CC[N@H+]([C@@H](C(=O)NC)c1ccccc1)[C@H]2CCc1ccc(C)cc1 ZINC000043175391 563119169 /nfs/dbraw/zinc/11/91/69/563119169.db2.gz YVQBKJZIAAENQZ-JYFHCDHNSA-N 1 1 430.596 4.539 1 0 IJAFMO CCn1nc(C)c2c1CC[N@@H+]([C@@H](C(=O)NC)c1ccccc1)[C@H]2CCc1ccc(C)cc1 ZINC000043175391 563119170 /nfs/dbraw/zinc/11/91/70/563119170.db2.gz YVQBKJZIAAENQZ-JYFHCDHNSA-N 1 1 430.596 4.539 1 0 IJAFMO Cc1cccc2nc(-c3ccc(-c4cccc(C[NH+]5CCC(C(N)=O)CC5)c4)s3)[nH]c21 ZINC000045191059 563123577 /nfs/dbraw/zinc/12/35/77/563123577.db2.gz CYWHGGFGINMPKO-UHFFFAOYSA-N 1 1 430.577 4.964 1 0 IJAFMO O=C(NCC[NH+]1CCCC1)c1cccc(-c2ccc(-c3nc4ccc(F)cc4[nH]3)s2)c1 ZINC000045193257 563124007 /nfs/dbraw/zinc/12/40/07/563124007.db2.gz PEKKOBRUHCCLPP-UHFFFAOYSA-N 1 1 434.540 4.923 1 0 IJAFMO O=C1NCc2ccc3c(c21)C[C@H]([N@@H+](CCCCc1c[nH]c2ccc(F)cc12)CC1CC1)CO3 ZINC000045335614 563131299 /nfs/dbraw/zinc/13/12/99/563131299.db2.gz UTCHHJRKMDMXSK-NRFANRHFSA-N 1 1 447.554 4.589 1 0 IJAFMO CCC[N@H+]1CCc2cc3oc(=O)n(C)c3cc2[C@@H]1c1cccc(OC(=O)c2ccccc2)c1 ZINC000045350602 563132236 /nfs/dbraw/zinc/13/22/36/563132236.db2.gz FJOZJJCQRQWGHS-VWLOTQADSA-N 1 1 442.515 4.708 1 0 IJAFMO CCn1nc(C)c2c1CC[N@H+]([C@@H](C(=O)NC)c1ccccc1)[C@@H]2CCc1cccc(C)c1 ZINC000058512692 563143875 /nfs/dbraw/zinc/14/38/75/563143875.db2.gz GVRHRBWMTIBLNU-ZEQKJWHPSA-N 1 1 430.596 4.539 1 0 IJAFMO CCn1nc(C)c2c1CC[N@@H+]([C@@H](C(=O)NC)c1ccccc1)[C@@H]2CCc1cccc(C)c1 ZINC000058512692 563143876 /nfs/dbraw/zinc/14/38/76/563143876.db2.gz GVRHRBWMTIBLNU-ZEQKJWHPSA-N 1 1 430.596 4.539 1 0 IJAFMO CCc1[nH+]c2ccc(C(=O)Nc3cccc(OC)c3)cn2c1N(C)Cc1ccc(OC)cc1 ZINC000061906515 563148572 /nfs/dbraw/zinc/14/85/72/563148572.db2.gz OAFWMYHZYQIOQO-UHFFFAOYSA-N 1 1 444.535 4.803 3 0 IJAFMO COc1ccc(CC[N@@H+](C)Cc2coc(-c3ccc(Br)cc3)n2)cc1OC ZINC000064508200 563153933 /nfs/dbraw/zinc/15/39/33/563153933.db2.gz OZCQDPXDHOZSPO-UHFFFAOYSA-N 1 1 431.330 4.796 1 0 IJAFMO C[NH+]1CCN(c2ccc3[nH]c(-c4ccc5nc(-c6ccc(F)cc6F)[nH]c5c4)nc3c2)CC1 ZINC000066075117 563157387 /nfs/dbraw/zinc/15/73/87/563157387.db2.gz GOYTTZQBYVHZNE-UHFFFAOYSA-N 1 1 444.489 4.803 1 0 IJAFMO OC[C@H]1[C@H](c2ccc(-c3cccc(F)c3)cc2)[C@@H]2CN(CCC(F)(F)F)CCCC[N@@H+]12 ZINC000095876979 563194882 /nfs/dbraw/zinc/19/48/82/563194882.db2.gz UUQMKBIMCFDWCV-RJGXRXQPSA-N 1 1 436.493 4.670 1 0 IJAFMO O=c1[nH]c(-c2ccc(F)cc2)c(CC[NH+]2CCN(c3ccc(Cl)c(Cl)c3)CC2)o1 ZINC000084495809 132225362 /nfs/dbraw/zinc/22/53/62/132225362.db2.gz OIPZKLXEVDEHBT-UHFFFAOYSA-N 1 1 436.314 4.858 1 0 IJAFMO COc1ccc(C(=O)[C@H]2CCC[N@H+](Cc3cccn3-c3ccc(Cl)cn3)C2)c(OC)c1 ZINC000012572563 523780158 /nfs/dbraw/zinc/78/01/58/523780158.db2.gz VMPRULWEVWCPNB-KRWDZBQOSA-N 1 1 439.943 4.638 3 0 IJAFMO COc1ccc(C(=O)[C@H]2CCC[N@@H+](Cc3cccn3-c3ccc(Cl)cn3)C2)c(OC)c1 ZINC000012572563 523780166 /nfs/dbraw/zinc/78/01/66/523780166.db2.gz VMPRULWEVWCPNB-KRWDZBQOSA-N 1 1 439.943 4.638 3 0 IJAFMO CCn1cc(C[N@H+]2CCC[C@H](C(=O)Nc3ccc(-c4nc5ccccc5[nH]4)cc3)C2)c(C)n1 ZINC000012316479 562981162 /nfs/dbraw/zinc/98/11/62/562981162.db2.gz FIHSTCWFBDOULE-FQEVSTJZSA-N 1 1 442.567 4.605 3 0 IJAFMO COC(=O)c1ccccc1C(=O)N(Cc1cccnc1)C[C@H]1CCC[N@H+](C2CCCCC2)C1 ZINC000012434766 562982137 /nfs/dbraw/zinc/98/21/37/562982137.db2.gz JTQKIDONFQCFAT-QFIPXVFZSA-N 1 1 449.595 4.555 3 0 IJAFMO CCO[C@]12Cc3c4ccccc4oc3[C@@H]3Oc4c5c(ccc4O)C[C@H]1[N@H+](CC1CC1)CC[C@]532 ZINC000013492434 562990640 /nfs/dbraw/zinc/99/06/40/562990640.db2.gz WGBLEWOROOAZNK-CSZVXOJQSA-N 1 1 443.543 4.882 1 0 IJAFMO CC[NH+]1CCC(CC(=O)Nc2n[nH]c3nc(-c4cccs4)c(Br)cc23)CC1 ZINC000013538647 562992631 /nfs/dbraw/zinc/99/26/31/562992631.db2.gz GHOXGYVOJHFBKS-UHFFFAOYSA-N 1 1 448.390 4.509 1 0 IJAFMO COc1cccc([C@@H]2c3cc4c(cc3O[C@H]([NH+]3CCCC3)[C@H]2c2ccccc2)OCO4)c1O ZINC000017250847 563021843 /nfs/dbraw/zinc/02/18/43/563021843.db2.gz SXAHPUYYJNJKLC-WEWMWRJBSA-N 1 1 445.515 4.860 1 0 IJAFMO CC(=O)NCCCCCC[N@H+]1CC[C@@H]2[C@@H](C1)c1cc(F)ccc1N2c1ccc(F)cc1 ZINC000026250840 563030094 /nfs/dbraw/zinc/03/00/94/563030094.db2.gz ZXOSLEZIMDVKRV-UKILVPOCSA-N 1 1 427.539 4.971 1 0 IJAFMO CCC[C@@H]1C[N@@H+](Cc2ccccc2)C[C@@H]1CNC(=O)c1cc(Cl)c(NC)cc1OC ZINC000027986076 563048899 /nfs/dbraw/zinc/04/88/99/563048899.db2.gz FPHFICIJDHPAHE-MOPGFXCFSA-N 1 1 429.992 4.668 1 0 IJAFMO CC(=O)Nc1cc(Cl)ccc1/C=C/C(=O)N1CCC[N@H+](Cc2ccc(F)cc2)C[C@H]1C ZINC000028530884 563057644 /nfs/dbraw/zinc/05/76/44/563057644.db2.gz UZMKYAVKUAVQJX-VDZSZVPASA-N 1 1 443.950 4.574 1 0 IJAFMO CC[N@@H+](CCCCOC(=O)c1c(OC)cccc1OC)[C@@H]1CCc2cc(OC)ccc2C1 ZINC000028765784 563064092 /nfs/dbraw/zinc/06/40/92/563064092.db2.gz OTVUKCWIAGWBJN-OAQYLSRUSA-N 1 1 441.568 4.529 1 0 IJAFMO O[C@H](CN1c2ccccc2Oc2ccccc21)C[NH+]1CCN(C/C=C/c2ccccc2)CC1 ZINC000040860675 563107987 /nfs/dbraw/zinc/10/79/87/563107987.db2.gz RYTCLXFCMJDUJD-DDVUFSRBSA-N 1 1 441.575 4.622 1 0 IJAFMO O[C@@H](CN1CC[NH+](C/C=C/c2ccccc2)CC1)CN1c2ccccc2Oc2ccccc21 ZINC000040860675 563107988 /nfs/dbraw/zinc/10/79/88/563107988.db2.gz RYTCLXFCMJDUJD-DDVUFSRBSA-N 1 1 441.575 4.622 1 0 IJAFMO COc1cc2c(cc1OC)C[N@@H+](CCc1ccc(NC(=O)Nc3cccc(N)c3)cc1)CC2 ZINC000040913647 563111111 /nfs/dbraw/zinc/11/11/11/563111111.db2.gz NUTAPQLSCAKABG-UHFFFAOYSA-N 1 1 446.551 4.531 1 0 IJAFMO CCCCC[NH+]1CCN([C@H]2C[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CC[C@H](O)[C@@]5(C)CC[C@@H]43)C[C@@H]2O)CC1 ZINC000040955455 563114646 /nfs/dbraw/zinc/11/46/46/563114646.db2.gz FIHMOABFVLAYNL-SMNCUOCCSA-N 1 1 446.720 4.537 1 0 IJAFMO O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(F)c(OCCC[NH+]2CCOCC2)c1 ZINC000043075070 563118249 /nfs/dbraw/zinc/11/82/49/563118249.db2.gz WJWOHQXQFPUUDU-UHFFFAOYSA-N 1 1 441.425 4.590 1 0 IJAFMO O=c1[nH]c(-c2ccc(F)cc2)c(CC[NH+]2CCN(c3cc(Cl)cc(Cl)c3)CC2)o1 ZINC000053149862 563141013 /nfs/dbraw/zinc/14/10/13/563141013.db2.gz VIASEBSYVIYYEZ-UHFFFAOYSA-N 1 1 436.314 4.858 1 0 in-man IJAFMO O=C(NC1CCCCC1)NC1CC[NH+]([C@H](c2ccc(Cl)cc2)c2cccnc2)CC1 ZINC000072104500 563162940 /nfs/dbraw/zinc/16/29/40/563162940.db2.gz WTGBDGNJKDGONP-HSZRJFAPSA-N 1 1 426.992 4.921 1 0 IJAFMO Cc1cc(/C=C2/C(=O)Nc3ccc(F)cc32)c2ccccc(OCC[N@H+]3CCC[C@H]3CO)c1-2 ZINC000073241334 563171318 /nfs/dbraw/zinc/17/13/18/563171318.db2.gz ZAXCRUCBIGQULY-BTVXTAIASA-N 1 1 446.522 4.567 1 0 IJAFMO CCC[N@H+]1CCC[C@@H]1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1ccccc1F)S2 ZINC000095555452 563181365 /nfs/dbraw/zinc/18/13/65/563181365.db2.gz FZSWPUOTMIRFQO-QWQBBLJPSA-N 1 1 439.556 4.515 1 0 IJAFMO COC1=C(C)C(=O)O/C1=C1/OC2=CCC[N@H+]3[C@H]([C@@H](O)CCCC(C)C)CCC[C@H]3[C@H]2[C@@H]1C ZINC000085532580 291390462 /nfs/dbraw/zinc/39/04/62/291390462.db2.gz XFGYKLMUIFUYFX-XXDHUZDESA-N 1 1 445.600 4.656 1 0 biogenic,in-vitro IJAFMO CC(C)c1ccccc1N1CC[NH+](Cc2ccc(CN3CCCCCCC3=O)n2C)CC1 ZINC000013449400 132346843 /nfs/dbraw/zinc/34/68/43/132346843.db2.gz JZYKCNDXKHXNNL-UHFFFAOYSA-N 1 1 436.644 4.763 1 0 IJAFMO COc1ccc(CNc2nc(NC3CCCCC3)nc(NCc3ccc(OC)cc3)[nH+]2)cc1 ZINC000005500313 562944064 /nfs/dbraw/zinc/94/40/64/562944064.db2.gz DTCQGTUXIBQKPH-UHFFFAOYSA-N 1 1 448.571 4.858 1 0 IJAFMO CC(C)Oc1ccccc1N1CC[NH+](Cc2cccc(C(=O)N3CCCCCC3)c2)CC1 ZINC000013779640 563006213 /nfs/dbraw/zinc/00/62/13/563006213.db2.gz BPZZLFFRDZMYDZ-UHFFFAOYSA-N 1 1 435.612 4.812 1 0 IJAFMO Cc1[nH]nc2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4ccc(OC(F)(F)F)cc4)c3)cc12 ZINC000014961761 563016189 /nfs/dbraw/zinc/01/61/89/563016189.db2.gz ZNSFWGXQWKZNKB-SFHVURJKSA-N 1 1 442.441 4.781 1 0 IJAFMO CC(C)(C)c1ccc([C@H](c2cccc(O)c2)N2CC[N@@H+](Cc3ccccc3)C[C@@H]2CO)cc1 ZINC000022939480 563026800 /nfs/dbraw/zinc/02/68/00/563026800.db2.gz ANLPBQYTVZSEEV-IXCJQBJRSA-N 1 1 444.619 4.958 1 0 IJAFMO COc1ccccc1[C@@H](CNC(=O)Nc1ccc(C)cc1)[NH+]1CCN(c2ccccc2)CC1 ZINC000028522856 563056109 /nfs/dbraw/zinc/05/61/09/563056109.db2.gz UFFBLRLCUOZSBD-RUZDIDTESA-N 1 1 444.579 4.689 1 0 IJAFMO CC[N@@H+](CCCCOC(=O)c1ccc(OC)c(OC)c1)[C@@H]1CCc2cc(OC)ccc2C1 ZINC000028765653 563064100 /nfs/dbraw/zinc/06/41/00/563064100.db2.gz OZZNKVQJEMSOSF-JOCHJYFZSA-N 1 1 441.568 4.529 1 0 IJAFMO COc1ccc([C@H]2C[N@@H+](C)Cc3cc(OCCCN4CCCC(F)(F)C4)ccc32)cc1 ZINC000028818039 563064876 /nfs/dbraw/zinc/06/48/76/563064876.db2.gz DGCHOADTPWCGNV-XMMPIXPASA-N 1 1 430.539 4.773 1 0 IJAFMO C[NH+]1CCN(CCc2ccc(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)cc2)CC1 ZINC000028821340 563065335 /nfs/dbraw/zinc/06/53/35/563065335.db2.gz GFMLSFXYFKGRNS-UHFFFAOYSA-N 1 1 446.986 4.812 1 0 IJAFMO CCC[N@H+]1C[C@@H]2C(c3ccccc3)=CC[C@H]1CN2Cc1ccc(C(=O)N(CC)CC)cc1 ZINC000029123633 563074049 /nfs/dbraw/zinc/07/40/49/563074049.db2.gz KRPZLTFXNQAUNI-AHKZPQOWSA-N 1 1 431.624 4.921 1 0 IJAFMO CCCOC(=O)[C@]1(c2ccccc2)C[C@H]1C[N@H+]1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C ZINC000029549189 563081845 /nfs/dbraw/zinc/08/18/45/563081845.db2.gz QXILIDAPWMAIFL-IBMQNIRZSA-N 1 1 433.592 4.828 1 0 IJAFMO CCC[N@@H+](CCCCn1ccc2ccc(F)cc21)[C@H]1COc2c(F)ccc(C(N)=O)c2C1 ZINC000040940279 563113383 /nfs/dbraw/zinc/11/33/83/563113383.db2.gz JDYYDLOQTJPFPM-LJQANCHMSA-N 1 1 441.522 4.514 1 0 in-vitro IJAFMO Cn1c(C[N@H+]2CC[C@H](N3CCc4cc(NC(=O)c5ccco5)ccc43)C2)cc2ccccc21 ZINC000045167231 563122345 /nfs/dbraw/zinc/12/23/45/563122345.db2.gz BERNZOZGDQOWGZ-QFIPXVFZSA-N 1 1 440.547 4.661 1 0 IJAFMO C[N@@H+](Cc1cccc(F)c1)C1CCN(c2cc(NC(=O)c3ccc(F)cc3)ccn2)CC1 ZINC000045202621 563125098 /nfs/dbraw/zinc/12/50/98/563125098.db2.gz KYYVBFKRMJXIHY-UHFFFAOYSA-N 1 1 436.506 4.713 1 0 IJAFMO CCCC[N@@H+](C)Cc1ccc2c(n1)sc(C(=O)OC)c2NC(=O)c1ccc(C)s1 ZINC000045301283 563129200 /nfs/dbraw/zinc/12/92/00/563129200.db2.gz FEZLTQBCMRJAGB-UHFFFAOYSA-N 1 1 431.583 4.937 1 0 IJAFMO Cc1cccc2nc(-c3ccc(-c4ccc(C[NH+]5CCC(C(N)=O)CC5)cc4)s3)[nH]c21 ZINC000045302754 563129587 /nfs/dbraw/zinc/12/95/87/563129587.db2.gz KFTZLMPXHWYLNQ-UHFFFAOYSA-N 1 1 430.577 4.964 1 0 IJAFMO COc1ccc2c3c1O[C@H]1[C@H]4OC[C@@]4(CCCCc4ccccc4)C[C@H]4[C@@H](C2)[N@H+](C)CC[C@]314 ZINC000058482418 563143511 /nfs/dbraw/zinc/14/35/11/563143511.db2.gz CQYVRVJVDCTZCD-HXENYBPASA-N 1 1 445.603 4.772 1 0 IJAFMO [NH3+][C@H](c1csc(NC(=O)c2cccc(OC(F)(F)F)c2)n1)c1ccccc1Cl ZINC000061896571 563147419 /nfs/dbraw/zinc/14/74/19/563147419.db2.gz UENGICIUCUYCKC-HNNXBMFYSA-N 1 1 427.835 4.996 3 0 IJAFMO Oc1ccc2c(c1)[C@]13CC[N@H+](CC4CCCC4)[C@H](C2)[C@]1(O)Cc1cc2ccccc2nc1C3 ZINC000064527100 563154507 /nfs/dbraw/zinc/15/45/07/563154507.db2.gz QWTULUQEUAAAGP-MPFGFTFXSA-N 1 1 440.587 4.529 1 0 IJAFMO O[C@@H]1C[N@@H+](Cc2cccs2)[C@H](c2ccccc2)C[C@H]1n1cc(-c2ccc(F)cc2)nn1 ZINC000072137836 563164244 /nfs/dbraw/zinc/16/42/44/563164244.db2.gz GKOCBPKFAWMLBJ-RBZQAINGSA-N 1 1 434.540 4.695 1 0 IJAFMO O=C(NC1CC[NH+]([C@@H](c2ccc(C(F)(F)F)cc2)c2cnccn2)CC1)C1CCCCC1 ZINC000072185934 563168192 /nfs/dbraw/zinc/16/81/92/563168192.db2.gz KPTZZYWEGPFBLH-QFIPXVFZSA-N 1 1 446.517 4.746 1 0 IJAFMO C(=C/c1ccccc1)\C[NH+]1CCN([C@H](c2nnnn2C2CCCCC2)c2ccccc2)CC1 ZINC000095599080 563192333 /nfs/dbraw/zinc/19/23/33/563192333.db2.gz QOATVCOPJOWTEZ-ITMPFJHPSA-N 1 1 442.611 4.599 3 0 IJAFMO Cc1cccc(-c2ccc([C@@H]3[C@H](CO)[N@H+]4CCCCN(CCC(F)(F)F)C[C@H]34)cc2)c1 ZINC000095874598 563194759 /nfs/dbraw/zinc/19/47/59/563194759.db2.gz MGHIWFJUGJUZFB-SGNDLWITSA-N 1 1 432.530 4.839 1 0 IJAFMO COC(=O)c1sc2nc(C[N@H+]3CCC[C@H](C)C3)ccc2c1NC(=O)c1ccc(C)s1 ZINC000012155180 562980979 /nfs/dbraw/zinc/98/09/79/562980979.db2.gz KONNWOXJAFWQSU-ZDUSSCGKSA-N 1 1 443.594 4.937 1 0 IJAFMO Nc1cc(F)ccc1C(=O)CCC[N@H+]1CC[C@@H]2[C@H](C1)c1cccc3c1N2CCCS3 ZINC000013488013 562989526 /nfs/dbraw/zinc/98/95/26/562989526.db2.gz DPASSLWFBPICMV-TZIWHRDSSA-N 1 1 425.573 4.545 1 0 IJAFMO CCOC(=O)N1CC[NH+](CCCOc2ccc(-c3ccc(Br)cc3)cc2)CC1 ZINC000013859961 563012509 /nfs/dbraw/zinc/01/25/09/563012509.db2.gz PWKIXUGLRAVBKW-UHFFFAOYSA-N 1 1 447.373 4.659 1 0 IJAFMO COc1ccc([C@H]2C=CC[N@H+](Cc3ccccc3)CC(=O)N2Cc2ccc(F)cc2)cc1 ZINC000018068803 563022183 /nfs/dbraw/zinc/02/21/83/563022183.db2.gz XNPGXORRLFJLCC-AREMUKBSSA-N 1 1 430.523 4.976 1 0 IJAFMO COc1ccc([C@H]2C=CC[N@@H+](Cc3ccccc3)CC(=O)N2Cc2ccc(F)cc2)cc1 ZINC000018068803 563022184 /nfs/dbraw/zinc/02/21/84/563022184.db2.gz XNPGXORRLFJLCC-AREMUKBSSA-N 1 1 430.523 4.976 1 0 IJAFMO CC(C)(C)c1ccc([C@@H](c2cccc(O)c2)N2CC[N@@H+](Cc3ccccc3)C[C@@H]2CO)cc1 ZINC000022939483 563026868 /nfs/dbraw/zinc/02/68/68/563026868.db2.gz ANLPBQYTVZSEEV-IAPPQJPRSA-N 1 1 444.619 4.958 1 0 IJAFMO CSc1cc(-c2ccc(-c3ccc(NC(N)=[NH2+])c(SC)c3)o2)ccc1NC(=N)N ZINC000026179915 563029637 /nfs/dbraw/zinc/02/96/37/563029637.db2.gz MQCOZRDUWYPMMH-UHFFFAOYSA-N 1 1 426.571 4.668 1 0 IJAFMO CC(=O)NCCCCCC[N@H+]1CC[C@@H]2[C@H](C1)c1cc(F)ccc1N2c1ccc(F)cc1 ZINC000026250845 563030085 /nfs/dbraw/zinc/03/00/85/563030085.db2.gz ZXOSLEZIMDVKRV-ILBGXUMGSA-N 1 1 427.539 4.971 1 0 IJAFMO CCC[C@@H]1C[N@@H+](Cc2ccccc2)C[C@H]1CNC(=O)c1cc(Cl)c(NC)cc1OC ZINC000027900994 563048374 /nfs/dbraw/zinc/04/83/74/563048374.db2.gz FPHFICIJDHPAHE-RTBURBONSA-N 1 1 429.992 4.668 1 0 IJAFMO CCNC(=O)c1ccc(C(Br)=C2C[C@H]3CC[C@@H](C2)[N@@H+]3Cc2ccoc2)cc1 ZINC000028396180 563054557 /nfs/dbraw/zinc/05/45/57/563054557.db2.gz ZBZQAORTBQOLGF-BGYRXZFFSA-N 1 1 429.358 4.962 1 0 IJAFMO CCCCCC[N@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(O)Cc1c2ccccc2[nH]c1[C@H]3O5 ZINC000028523478 563056263 /nfs/dbraw/zinc/05/62/63/563056263.db2.gz IWSGNBBJILPDPI-HLJLCZKJSA-N 1 1 444.575 4.743 1 0 IJAFMO C[N@H+]1CCc2ccc(NS(=O)(=O)c3ccc(-c4ccc(F)c(Cl)c4)cc3)cc2CC1 ZINC000028704207 563061747 /nfs/dbraw/zinc/06/17/47/563061747.db2.gz JYXPVNIIIHSWLZ-UHFFFAOYSA-N 1 1 444.959 4.977 1 0 IJAFMO CC[N@@H+]1CCC[C@@H](n2cc(S(=O)(=O)c3cc(Cl)cc(Cl)c3)c3cccnc32)C1 ZINC000028862407 563066871 /nfs/dbraw/zinc/06/68/71/563066871.db2.gz OICGVXLPTHENOI-MRXNPFEDSA-N 1 1 438.380 4.833 1 0 IJAFMO CC[N@H+]1CCC[C@@H](n2cc(S(=O)(=O)c3cc(Cl)cc(Cl)c3)c3cccnc32)C1 ZINC000028862407 563066873 /nfs/dbraw/zinc/06/68/73/563066873.db2.gz OICGVXLPTHENOI-MRXNPFEDSA-N 1 1 438.380 4.833 1 0 IJAFMO C[N@H+]1C[C@H](C(=O)Nc2ccc(Cl)nn2)C[C@@H]2c3cc(C(C)(C)C)cc4[nH]cc(c43)C[C@H]21 ZINC000034800936 563087331 /nfs/dbraw/zinc/08/73/31/563087331.db2.gz WZWOJXYVHLNKQO-IDHHARJASA-N 1 1 437.975 4.508 1 0 IJAFMO COC(=O)/C=C/[C@@H]1[C@H]2CC[C@@H](C[C@@H]1OC(c1ccc(F)cc1)c1ccc(F)cc1)[N@H+]2C ZINC000034891960 563088440 /nfs/dbraw/zinc/08/84/40/563088440.db2.gz DGPKJAKNLKTHID-GVBRJBHSSA-N 1 1 427.491 4.651 1 0 IJAFMO CN(CCCNc1cc[nH+]c2cc(Cl)ccc12)S(=O)(=O)c1cccc2cccnc21 ZINC000035190808 563089510 /nfs/dbraw/zinc/08/95/10/563089510.db2.gz XRPFLXMJIDCIGP-UHFFFAOYSA-N 1 1 440.956 4.559 1 0 IJAFMO CCC[N@@H+](CCCCn1ccc2c1cccc2F)[C@@H]1COc2c(F)ccc(C(N)=O)c2C1 ZINC000040413152 563101910 /nfs/dbraw/zinc/10/19/10/563101910.db2.gz FZGWFYACOMWHSP-KRWDZBQOSA-N 1 1 441.522 4.514 1 0 in-vitro IJAFMO CC(=O)O[C@@H]1C[N@@H+]([C@@H]2Cc3cccc4cccc2c34)CC[C@@H]1c1cn(C)c2ncccc12 ZINC000040567083 563104994 /nfs/dbraw/zinc/10/49/94/563104994.db2.gz CESTVULNPDJEOK-NIJXNBFTSA-N 1 1 425.532 4.745 1 0 IJAFMO CC[N@@H+](CCCCCCCC(F)F)CCC[C@@H](O)c1ccc(NS(C)(=O)=O)cc1 ZINC000040620257 563105665 /nfs/dbraw/zinc/10/56/65/563105665.db2.gz LCTQVCAUJPMWMJ-HXUWFJFHSA-N 1 1 434.593 4.799 1 0 IJAFMO C[N@@H+]1C[C@@H](c2ccc(Cl)cc2)[C@@]2(Cc3ccccc3C2=O)[C@@]12C(=O)Nc1ccccc12 ZINC000040915362 563111323 /nfs/dbraw/zinc/11/13/23/563111323.db2.gz DHXMOXJYJUQVSS-RMUDUWAUSA-N 1 1 428.919 4.642 1 0 IJAFMO C[N@H+]1C[C@@H](c2ccc(Cl)cc2)[C@@]2(Cc3ccccc3C2=O)[C@@]12C(=O)Nc1ccccc12 ZINC000040915362 563111325 /nfs/dbraw/zinc/11/13/25/563111325.db2.gz DHXMOXJYJUQVSS-RMUDUWAUSA-N 1 1 428.919 4.642 1 0 IJAFMO CCn1nc(C)c2c1CC[N@H+]([C@@H](C(=O)NC)c1ccccc1)[C@H]2CCc1ccc(C)c(C)c1 ZINC000043175395 563119162 /nfs/dbraw/zinc/11/91/62/563119162.db2.gz YQPASDXRLJCXAU-RPLLCQBOSA-N 1 1 444.623 4.848 1 0 IJAFMO 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441.984 4.770 3 0 IJAFMO C[N@@H+](CCOc1ccc(-n2ccc(OCc3ccccc3)cc2=O)cc1)Cc1ccccc1 ZINC000066259031 563160399 /nfs/dbraw/zinc/16/03/99/563160399.db2.gz MGBCOVVRZAHNAM-UHFFFAOYSA-N 1 1 440.543 4.927 1 0 IJAFMO O[C@@H]1C[C@H](c2ccccc2)[N@@H+](Cc2cccs2)C[C@H]1n1cc(-c2ccc(F)cc2)nn1 ZINC000072138236 563164232 /nfs/dbraw/zinc/16/42/32/563164232.db2.gz CWIDKNYRKVJIET-WXFUMESZSA-N 1 1 434.540 4.695 1 0 IJAFMO Cc1c(NC(=O)c2ccc(OCC3CC3)cc2)ccc2cc([C@H](C)[N@H+]3CC[C@H](O)C3)cnc21 ZINC000084688167 563176024 /nfs/dbraw/zinc/17/60/24/563176024.db2.gz JSVWEGWBBVUOER-MBSDFSHPSA-N 1 1 445.563 4.712 1 0 IJAFMO CC(=O)N1CCC([C@@H]2[NH2+][C@@H](c3nc(-c4ccccc4)c[nH]3)Cc3c4ccccc4[nH]c32)CC1 ZINC000084690999 563176487 /nfs/dbraw/zinc/17/64/87/563176487.db2.gz LWTCFFYHTFIAEA-NOZRDPDXSA-N 1 1 439.563 4.745 1 0 IJAFMO CCCCNC(=O)c1cc(NC(=O)C[NH+]2CCCC2)ccc1Oc1ccc(Cl)cc1 ZINC000084707120 563176973 /nfs/dbraw/zinc/17/69/73/563176973.db2.gz APXUGGKPLLHMSD-UHFFFAOYSA-N 1 1 429.948 4.697 1 0 IJAFMO 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O=c1n(CC[NH+]2CCC(=C(c3ccccc3)c3ccc(F)cc3)CC2)nc2n1CCCCC2 ZINC000013447910 562987033 /nfs/dbraw/zinc/98/70/33/562987033.db2.gz GTHIDMDUSXUFPG-UHFFFAOYSA-N 1 1 446.570 4.508 1 0 IJAFMO CO[C@@]12CCC(=O)C[C@@]13CC[N@@H+](CC1CC1)[C@@H]2Cc1cccc(OCc2ccccc2)c13 ZINC000013580316 562994506 /nfs/dbraw/zinc/99/45/06/562994506.db2.gz KAAZUTVTPBFNBZ-BIYCFNCWSA-N 1 1 431.576 4.682 1 0 IJAFMO C[C@@H]1CCCC[N@H+]1CCc1cc2cc(-c3ccc(C(=O)N4CCOCC4)cc3)ccc2o1 ZINC000013589391 562996398 /nfs/dbraw/zinc/99/63/98/562996398.db2.gz AWAROEZGWJEDHM-HXUWFJFHSA-N 1 1 432.564 4.989 1 0 IJAFMO O=C(c1cccc(C[NH+]2CCN(c3ccccc3C(F)(F)F)CC2)c1)N1CCCCC1 ZINC000013779641 563006208 /nfs/dbraw/zinc/00/62/08/563006208.db2.gz RPXWZKCAHYGWQO-UHFFFAOYSA-N 1 1 431.502 4.654 1 0 IJAFMO CC(=O)Nc1ccc(SC[C@H](c2ccccc2)N2CC[N@H+](CC(C)C)CCC2=O)cc1 ZINC000013830516 563011047 /nfs/dbraw/zinc/01/10/47/563011047.db2.gz MWLHYYKIIIVAQR-XMMPIXPASA-N 1 1 439.625 4.669 1 0 IJAFMO O[C@@H](CCN1CC[NH+](CCOC(c2ccccc2)c2ccccc2)CC1)c1cccc(F)c1 ZINC000022927602 563026210 /nfs/dbraw/zinc/02/62/10/563026210.db2.gz HSPNIXQCMSLFQK-MHZLTWQESA-N 1 1 448.582 4.673 1 0 IJAFMO Oc1ccccc1CCCN1CC[NH+](CCOC(c2ccccc2)c2ccccc2)CC1 ZINC000022939411 563026726 /nfs/dbraw/zinc/02/67/26/563026726.db2.gz PAAMYZUEZPKVNY-UHFFFAOYSA-N 1 1 430.592 4.749 1 0 IJAFMO C[C@@](O)(CCN1CC[NH+](CCOC(c2ccccc2)c2ccccc2)CC1)c1ccccc1 ZINC000023360858 563027042 /nfs/dbraw/zinc/02/70/42/563027042.db2.gz RMWQLXLFYHDPRH-GDLZYMKVSA-N 1 1 444.619 4.708 1 0 IJAFMO CCC[C@H]1C[N@@H+](Cc2ccccc2)C[C@@H]1CNC(=O)c1cc(Cl)c(NC)cc1OC ZINC000027978868 563048442 /nfs/dbraw/zinc/04/84/42/563048442.db2.gz FPHFICIJDHPAHE-OALUTQOASA-N 1 1 429.992 4.668 1 0 IJAFMO C[C@@H]1CC(=O)Nc2c(CC[NH+]3CCN(c4nsc5ccccc54)CC3)cc(Cl)cc21 ZINC000028527344 563057043 /nfs/dbraw/zinc/05/70/43/563057043.db2.gz RBLPPBDKZLTTRW-OAHLLOKOSA-N 1 1 441.000 4.760 1 0 IJAFMO COc1ccc(CCC[NH+](C)C)cc1-c1n[nH]c2nc(Nc3ccc(F)cc3F)ncc21 ZINC000028565931 563058202 /nfs/dbraw/zinc/05/82/02/563058202.db2.gz 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437.971 4.960 1 0 IJAFMO Oc1ccc(CN2CC[NH+](CCOC(c3ccccc3)c3ccccc3)CC2)cc1Cl ZINC000045188463 563123086 /nfs/dbraw/zinc/12/30/86/563123086.db2.gz LEKSOACEHXBSJW-UHFFFAOYSA-N 1 1 436.983 4.969 1 0 IJAFMO CCOc1ccc(Br)cc1/C=C/C(=O)Nc1ccc2c(c1)CCC[N@H+](C)C2 ZINC000045228080 563125599 /nfs/dbraw/zinc/12/55/99/563125599.db2.gz CYAPOTVSLHPRAV-YRNVUSSQSA-N 1 1 429.358 4.878 1 0 IJAFMO O[C@H]1C[N@@H+](Cc2cccs2)[C@@H](c2ccccc2)C[C@@H]1n1cc(-c2ccc(F)cc2)nn1 ZINC000061923868 563149661 /nfs/dbraw/zinc/14/96/61/563149661.db2.gz GKOCBPKFAWMLBJ-SGNDLWITSA-N 1 1 434.540 4.695 3 0 IJAFMO O=C1C(=O)N(CCCNc2cc[nH+]c3cc(Cl)ccc23)c2cccc(Br)c21 ZINC000064503661 563153825 /nfs/dbraw/zinc/15/38/25/563153825.db2.gz FYPOAFZMPVPEHD-UHFFFAOYSA-N 1 1 444.716 4.682 1 0 IJAFMO O=C(CCC[N@H+]1CCc2cc(OCc3ccccc3)ccc2[C@@H](O)C1)c1ccc(F)cc1 ZINC000064548538 563155431 /nfs/dbraw/zinc/15/54/31/563155431.db2.gz OZBIBLBGKRCAHD-MHZLTWQESA-N 1 1 433.523 4.959 1 0 IJAFMO COc1ccc(C(=O)CCC[N@H+]2CCc3cc(OCc4ccccc4)ccc3[C@H](O)C2)cc1 ZINC000064560088 563156206 /nfs/dbraw/zinc/15/62/06/563156206.db2.gz OYLYZHZQJGNNIP-MUUNZHRXSA-N 1 1 445.559 4.829 1 0 IJAFMO O=C(NC1CC[NH+]([C@H](c2ccc(C(F)(F)F)cc2)c2cnccn2)CC1)C1CCCCC1 ZINC000072185935 563168194 /nfs/dbraw/zinc/16/81/94/563168194.db2.gz KPTZZYWEGPFBLH-JOCHJYFZSA-N 1 1 446.517 4.746 1 0 IJAFMO CCOc1ccccc1C(=O)N[C@@H]1CC[N@@H+](CCOc2cccc(-c3ccccc3)c2)C1 ZINC000095573157 563184966 /nfs/dbraw/zinc/18/49/66/563184966.db2.gz NQDBGYUMMABVHZ-HSZRJFAPSA-N 1 1 430.548 4.635 1 0 IJAFMO O=C(N[C@H]1CC[N@@H+](CCOc2ccccc2-c2ccccc2)C1)c1ccc2ccccc2n1 ZINC000095577818 563186472 /nfs/dbraw/zinc/18/64/72/563186472.db2.gz LYYTTXCSEIAHQX-QHCPKHFHSA-N 1 1 437.543 4.785 1 0 IJAFMO C[N@H+]1CCC[C@@H]1Cc1c[nH]c2ccc(NS(=O)(=O)c3cccc(C(F)(F)F)c3)cc12 ZINC000013607564 562997489 /nfs/dbraw/zinc/99/74/89/562997489.db2.gz ZVQLQRWNPNZTMX-QGZVFWFLSA-N 1 1 437.487 4.624 1 0 IJAFMO Cc1[nH]nc2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4ccc(C(F)(F)F)cc4)c3)cc12 ZINC000014961724 563016201 /nfs/dbraw/zinc/01/62/01/563016201.db2.gz XVMKVOQYCQRNAX-IBGZPJMESA-N 1 1 426.442 4.901 1 0 IJAFMO CC(=O)OC[C@H]1C[C@H]2CCCC[C@@H]2[C@@H](/C=C/[C@H]2CCC[C@H](C)[N@H+]2C)[C@H]1[C@H](C)OC(C)=O ZINC000027728014 563046109 /nfs/dbraw/zinc/04/61/09/563046109.db2.gz BSVCBQHCZRIFBJ-GQNHTAFJSA-N 1 1 433.633 4.989 1 0 IJAFMO Cc1nc2c(Cl)cc(Cl)cn2c(=O)c1CC[N@@H+]1CCc2oc3ccccc3c2C1 ZINC000027856891 563047378 /nfs/dbraw/zinc/04/73/78/563047378.db2.gz AKZOIEBLVQLVTR-UHFFFAOYSA-N 1 1 428.319 4.657 1 0 IJAFMO Cc1nc2c(Cl)cc(Cl)cn2c(=O)c1CC[N@H+]1CCc2oc3ccccc3c2C1 ZINC000027856891 563047380 /nfs/dbraw/zinc/04/73/80/563047380.db2.gz AKZOIEBLVQLVTR-UHFFFAOYSA-N 1 1 428.319 4.657 1 0 IJAFMO O=C(N[C@H]1CCC[N@H+](Cc2ccc3c(c2)OCO3)C1)c1cccc(Oc2ccccc2)c1 ZINC000028463655 563055218 /nfs/dbraw/zinc/05/52/18/563055218.db2.gz BSJQCVRBUNBBCJ-NRFANRHFSA-N 1 1 430.504 4.602 1 0 IJAFMO O=C(N[C@H]1CCC[N@@H+](Cc2ccc3c(c2)OCO3)C1)c1cccc(Oc2ccccc2)c1 ZINC000028463655 563055219 /nfs/dbraw/zinc/05/52/19/563055219.db2.gz BSJQCVRBUNBBCJ-NRFANRHFSA-N 1 1 430.504 4.602 1 0 IJAFMO O=C(NC[C@H]1CCCN(C2CC[NH+](CC3CCCCC3)CC2)C1)c1ccc2ncccc2c1 ZINC000028472194 563055580 /nfs/dbraw/zinc/05/55/80/563055580.db2.gz JWJCLXLJNHPBMJ-HSZRJFAPSA-N 1 1 448.655 4.721 1 0 IJAFMO COc1ccc2nccc([C@H]3CN(CCC[N@@H+](C)Cc4cc5ccccc5[nH]4)C(=O)O3)c2c1 ZINC000028892369 563068464 /nfs/dbraw/zinc/06/84/64/563068464.db2.gz AEAOMQAWGDKZCV-RUZDIDTESA-N 1 1 444.535 4.740 1 0 IJAFMO O=C(NC1CC[NH+](Cc2ccccc2)CC1)[C@@H]1CCCN1Cc1ccc2ccccc2c1 ZINC000028895233 563068734 /nfs/dbraw/zinc/06/87/34/563068734.db2.gz YNBDRJOERIPZSR-MHZLTWQESA-N 1 1 427.592 4.585 1 0 IJAFMO Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)[N@@H+]2CC[C@H](NC(=O)C1CCC1)c1ccccc1 ZINC000032024857 563083998 /nfs/dbraw/zinc/08/39/98/563083998.db2.gz XRINECGRTXQARS-NPZNXQLHSA-N 1 1 449.643 4.926 1 0 IJAFMO C[C@H]1Cc2c(COc3ccccc3)nc3c(c2CO1)C[N@@H+](CCOc1ccccc1)CC3 ZINC000034148523 563085658 /nfs/dbraw/zinc/08/56/58/563085658.db2.gz OUXJEQSSWZADJY-FQEVSTJZSA-N 1 1 430.548 4.559 1 0 IJAFMO C[C@H]1Cc2c(COc3ccccc3)nc3c(c2CO1)C[N@H+](CCOc1ccccc1)CC3 ZINC000034148523 563085659 /nfs/dbraw/zinc/08/56/59/563085659.db2.gz OUXJEQSSWZADJY-FQEVSTJZSA-N 1 1 430.548 4.559 1 0 IJAFMO COc1ccc2[nH]nc(-c3nc4ccc(N5CCC([NH+]6CCCCC6)CC5)cc4[nH]3)c2c1 ZINC000036241935 563092299 /nfs/dbraw/zinc/09/22/99/563092299.db2.gz LYGHVOBUJSJSHS-UHFFFAOYSA-N 1 1 430.556 4.570 1 0 IJAFMO CCN(CC)c1ccc(NC(=O)N2CC[NH+](Cc3sc4ccccc4c3C)CC2)cn1 ZINC000043062969 563117715 /nfs/dbraw/zinc/11/77/15/563117715.db2.gz SBQZVPUVUKWJOW-UHFFFAOYSA-N 1 1 437.613 4.801 1 0 IJAFMO CNc1nc(NCc2ccc(NC(=O)c3ccc(Cl)nc3)cc2)c2c(C)cccc2[nH+]1 ZINC000045258667 563127503 /nfs/dbraw/zinc/12/75/03/563127503.db2.gz LLKZNBPLCIOFFO-UHFFFAOYSA-N 1 1 432.915 4.893 1 0 IJAFMO O=C(Nc1ccc2c(c1)CCN2[C@H]1CC[N@@H+](Cc2cccc3cc[nH]c32)C1)c1ccco1 ZINC000045334730 563131192 /nfs/dbraw/zinc/13/11/92/563131192.db2.gz APKKFFOZTGMWRQ-QFIPXVFZSA-N 1 1 426.520 4.650 1 0 IJAFMO CCC[C@@H]1C[C@@H](C(=O)NCc2cccc(C)n2)C[N@@H+](Cc2nc(-c3ccccc3)oc2C)C1 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/nfs/dbraw/zinc/96/17/74/562961774.db2.gz LCIDRWKZDUPVQB-UHFFFAOYSA-N 1 1 431.561 4.636 3 0 IJAFMO CC(C)Oc1ccccc1N1CC[NH+]([C@@H](C)c2cccc(C(=O)N3CCCCC3)c2)CC1 ZINC000013779667 563006202 /nfs/dbraw/zinc/00/62/02/563006202.db2.gz MFZUUTXPCFSYKC-QFIPXVFZSA-N 1 1 435.612 4.983 1 0 IJAFMO CC1CCN(C(=O)c2ccc(-c3ccc(OCCC[N@@H+]4CC[C@@H](N(C)C)C4)cc3)cc2)CC1 ZINC000022927363 563026168 /nfs/dbraw/zinc/02/61/68/563026168.db2.gz BIXINFLBBLIPDC-AREMUKBSSA-N 1 1 449.639 4.631 1 0 IJAFMO CC1CCN(C(=O)c2ccc(-c3ccc(OCCC[N@H+]4CC[C@@H](N(C)C)C4)cc3)cc2)CC1 ZINC000022927363 563026169 /nfs/dbraw/zinc/02/61/69/563026169.db2.gz BIXINFLBBLIPDC-AREMUKBSSA-N 1 1 449.639 4.631 1 0 IJAFMO CCC[N@@H+](CCCCNC(=O)c1ccc(-c2ccccc2)cc1)[C@H]1CCc2n[nH]cc2C1 ZINC000026645989 563034485 /nfs/dbraw/zinc/03/44/85/563034485.db2.gz KHDCGMWSBNKZBB-VWLOTQADSA-N 1 1 430.596 4.856 1 0 IJAFMO CC[N@H+](Cc1ccc(-c2cc(S(=O)(=O)CC)ccc2OC)[nH]1)Cc1cccc(C)c1 ZINC000026994830 563038878 /nfs/dbraw/zinc/03/88/78/563038878.db2.gz 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C[NH+](C)CCN1CCN(Cc2cccc(-c3csc(-c4nc5ccccc5[nH]4)c3)c2)CC1 ZINC000045201262 563124752 /nfs/dbraw/zinc/12/47/52/563124752.db2.gz DXCSXGRYFBRTCB-UHFFFAOYSA-N 1 1 445.636 4.638 1 0 IJAFMO Cc1ccc(NC(=O)c2cccc(CN3CCC[N@@H+](Cc4cccc(O)c4)CC3)c2)cc1F ZINC000045230232 563126068 /nfs/dbraw/zinc/12/60/68/563126068.db2.gz YDHBHMMDMGQBTK-UHFFFAOYSA-N 1 1 447.554 4.800 1 0 IJAFMO Cc1ccc(NC(=O)c2cccc(C[N@@H+]3CCCN(Cc4cccc(O)c4)CC3)c2)cc1F ZINC000045230232 563126070 /nfs/dbraw/zinc/12/60/70/563126070.db2.gz YDHBHMMDMGQBTK-UHFFFAOYSA-N 1 1 447.554 4.800 1 0 IJAFMO Cc1ccc(NC(=O)c2cccc(C[N@H+]3CCCN(Cc4cccc(O)c4)CC3)c2)cc1F ZINC000045230232 563126072 /nfs/dbraw/zinc/12/60/72/563126072.db2.gz YDHBHMMDMGQBTK-UHFFFAOYSA-N 1 1 447.554 4.800 1 0 IJAFMO CCC[N@@H+](CCN1CCN(c2ccc3ccccc3c2)CC1)[C@H]1CCc2ccc(O)cc2C1 ZINC000045254731 563127139 /nfs/dbraw/zinc/12/71/39/563127139.db2.gz UUXJEWIMBQSYJG-NDEPHWFRSA-N 1 1 443.635 4.937 1 0 IJAFMO CC[N@H+]1CCC[C@H](CNC(=O)/C(=C/C=C/c2cc3cc(Cl)c(Cl)cc3[nH]2)OC)C1 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441.330 4.544 1 0 IJAFMO COc1c(Cl)cc(Cl)c(OC)c1C(=O)NC[C@H]1CCC[N@H+]1Cc1ccc(F)cc1 ZINC000013820605 563009991 /nfs/dbraw/zinc/00/99/91/563009991.db2.gz QTUBZRUYBKRCAE-OAHLLOKOSA-N 1 1 441.330 4.544 1 0 IJAFMO C[C@@H](NC1CC[NH+](CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccc(F)cc1 ZINC000027556868 563043847 /nfs/dbraw/zinc/04/38/47/563043847.db2.gz WPIPAMGQNVWVQW-LJQANCHMSA-N 1 1 446.574 4.636 1 0 IJAFMO C[C@@H]([NH2+]C1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccc(F)cc1 ZINC000027556868 563043849 /nfs/dbraw/zinc/04/38/49/563043849.db2.gz WPIPAMGQNVWVQW-LJQANCHMSA-N 1 1 446.574 4.636 1 0 IJAFMO COc1cc2cccnc2c(N[C@H](C)CCCN2C(=O)[C@H](C(C)C)[NH2+]C23CCCCC3)c1 ZINC000028521293 563056007 /nfs/dbraw/zinc/05/60/07/563056007.db2.gz QFPIRWJIBKHXNV-XXBNENTESA-N 1 1 438.616 4.941 1 0 IJAFMO COc1cc2c(cc1N1C[C@@H](C)[N@H+](C)[C@@H](C)C1)N(C(=O)c1cccc(Cl)c1Cl)CC2 ZINC000028522378 563056114 /nfs/dbraw/zinc/05/61/14/563056114.db2.gz KDIHCTYKLWEQQU-GASCZTMLSA-N 1 1 448.394 4.734 1 0 IJAFMO 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CCC[N@@H+](CCCCn1ccc2cc(F)ccc21)[C@@H]1COc2c(F)ccc(C(N)=O)c2C1 ZINC000040939386 563113322 /nfs/dbraw/zinc/11/33/22/563113322.db2.gz UVAUNLUVSFGRMF-IBGZPJMESA-N 1 1 441.522 4.514 1 0 in-vitro IJAFMO Cc1c2ccccc2sc1C[NH+]1CCN(C(=O)Nc2ccc(Br)nc2)CC1 ZINC000043019552 563117111 /nfs/dbraw/zinc/11/71/11/563117111.db2.gz UEJLCTSBHWSPJT-UHFFFAOYSA-N 1 1 445.386 4.717 1 0 IJAFMO Cc1ccc(NC(=O)c2cccc(CN3CCC[N@@H+](Cc4cccc(O)c4)CC3)c2)cc1 ZINC000045189700 563123391 /nfs/dbraw/zinc/12/33/91/563123391.db2.gz FOUHLXRVDQDZPW-UHFFFAOYSA-N 1 1 429.564 4.661 1 0 IJAFMO Cc1ccc(NC(=O)c2cccc(C[N@@H+]3CCCN(Cc4cccc(O)c4)CC3)c2)cc1 ZINC000045189700 563123392 /nfs/dbraw/zinc/12/33/92/563123392.db2.gz FOUHLXRVDQDZPW-UHFFFAOYSA-N 1 1 429.564 4.661 1 0 IJAFMO Cc1ccc(NC(=O)c2cccc(C[N@H+]3CCCN(Cc4cccc(O)c4)CC3)c2)cc1 ZINC000045189700 563123393 /nfs/dbraw/zinc/12/33/93/563123393.db2.gz FOUHLXRVDQDZPW-UHFFFAOYSA-N 1 1 429.564 4.661 1 0 IJAFMO CC[N@H+]1CCC[C@@H](CNC(=O)/C(=C/C=C/c2cc3cc(Cl)c(Cl)cc3[nH]2)OC)C1 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ICQQTHRTTLKFKA-HHHXNRCGSA-N 1 1 431.624 4.931 1 0 IJAFMO OCC[N@H+]1CCN([C@@H]2C[C@@H](c3ccc(F)cc3)c3ccc(Cl)cc32)CC12CCCC2 ZINC000036093081 563091052 /nfs/dbraw/zinc/09/10/52/563091052.db2.gz QIFYCDNAYDWBME-LADGPHEKSA-N 1 1 428.979 4.979 1 0 IJAFMO OCCN1CC[N@@H+]([C@@H]2C[C@@H](c3ccc(F)cc3)c3ccc(Cl)cc32)CC12CCCC2 ZINC000036093081 563091053 /nfs/dbraw/zinc/09/10/53/563091053.db2.gz QIFYCDNAYDWBME-LADGPHEKSA-N 1 1 428.979 4.979 1 0 IJAFMO OCCN1CC[N@H+]([C@@H]2C[C@@H](c3ccc(F)cc3)c3ccc(Cl)cc32)CC12CCCC2 ZINC000036093081 563091055 /nfs/dbraw/zinc/09/10/55/563091055.db2.gz QIFYCDNAYDWBME-LADGPHEKSA-N 1 1 428.979 4.979 1 0 IJAFMO COc1cccc(CCNc2nc(NCc3ccccc3)c3cc(OC)c(OC)cc3[nH+]2)c1 ZINC000038451840 563097879 /nfs/dbraw/zinc/09/78/79/563097879.db2.gz JQXXGZCNNKFGTR-UHFFFAOYSA-N 1 1 444.535 4.922 1 0 IJAFMO O[C@@H](CN1c2ccccc2Oc2ccccc21)C[NH+]1CCN(C/C=C/c2ccccc2)CC1 ZINC000040860677 563107997 /nfs/dbraw/zinc/10/79/97/563107997.db2.gz RYTCLXFCMJDUJD-NOENIZQJSA-N 1 1 441.575 4.622 1 0 IJAFMO O[C@H](CN1CC[NH+](C/C=C/c2ccccc2)CC1)CN1c2ccccc2Oc2ccccc21 ZINC000040860677 563107998 /nfs/dbraw/zinc/10/79/98/563107998.db2.gz RYTCLXFCMJDUJD-NOENIZQJSA-N 1 1 441.575 4.622 1 0 IJAFMO O=C1c2ccccc2CCCN1CCC[NH+]1CCN(c2cccc(Cl)c2Cl)CC1 ZINC000040916694 563111434 /nfs/dbraw/zinc/11/14/34/563111434.db2.gz LVXZELAZCGYHRC-UHFFFAOYSA-N 1 1 432.395 4.594 1 0 IJAFMO O=C(NCc1cccs1)[C@H](Cc1ccccc1)Nc1cc[nH+]c(NCC2CCCCC2)n1 ZINC000045169062 563122694 /nfs/dbraw/zinc/12/26/94/563122694.db2.gz AMDIMXYPXYCGSH-QFIPXVFZSA-N 1 1 449.624 4.870 1 0 IJAFMO Cc1cccc2nc(-c3cccc(-c4cccc(C(=O)NCCc5cn(C)cn5)c4)c3)[nH]c21 ZINC000045194145 563124159 /nfs/dbraw/zinc/12/41/59/563124159.db2.gz NLGLRDDZNAOTJN-UHFFFAOYSA-N 1 1 435.531 4.911 1 0 IJAFMO COc1ccc(Br)cc1/C=C/C(=O)Nc1cccc([C@H]2CCC[N@@H+](C)C2)c1 ZINC000045231054 563126196 /nfs/dbraw/zinc/12/61/96/563126196.db2.gz NHHLHMPFLPKCHW-MZEUMTGBSA-N 1 1 429.358 4.919 1 0 IJAFMO Cc1ccc([C@@H]2[C@H]3CCC[N@H+]3[C@]3(C(=O)Nc4ccccc43)[C@H]2C(=O)c2cccs2)cc1 ZINC000066258339 563160263 /nfs/dbraw/zinc/16/02/63/563160263.db2.gz FUBPHSRCDWKBAW-DNRBGDKYSA-N 1 1 428.557 4.965 1 0 IJAFMO O=C(NC1CCCCC1)NC1CC[NH+]([C@@H](c2ccc(Cl)cc2)c2cccnc2)CC1 ZINC000072104501 563162900 /nfs/dbraw/zinc/16/29/00/563162900.db2.gz WTGBDGNJKDGONP-QHCPKHFHSA-N 1 1 426.992 4.921 1 0 IJAFMO COc1ccc(C[NH2+][C@@H](CC(C)C)c2nc(Cc3ccccc3)c(N3CCOCC3)o2)cc1 ZINC000072140985 563164547 /nfs/dbraw/zinc/16/45/47/563164547.db2.gz LTXRUALOQWIFJT-DEOSSOPVSA-N 1 1 449.595 4.988 1 0 IJAFMO C=Cc1ccccc1Cn1nc(C)c(C[N@@H+](C)C[C@H](O)COc2ccc(Cl)cc2)c1C ZINC000072180339 563166862 /nfs/dbraw/zinc/16/68/62/563166862.db2.gz ZZQSFFVARQHGNE-QHCPKHFHSA-N 1 1 439.987 4.716 1 0 IJAFMO CCN(CCCC[N@H+]1CC[C@@H]2CCCC[C@@H]2C1)S(=O)(=O)c1cccc2cccnc21 ZINC000073170188 563169841 /nfs/dbraw/zinc/16/98/41/563169841.db2.gz AWWHYCGNIZANRQ-RBBKRZOGSA-N 1 1 429.630 4.538 1 0 IJAFMO Cc1nc2ccc(Oc3ccc(Cl)cc3F)nc2c(=O)n1C[C@H]1CCC[N@H+](C(C)C)C1 ZINC000073297001 563172138 /nfs/dbraw/zinc/17/21/38/563172138.db2.gz YGJJZTOCYLHLSM-INIZCTEOSA-N 1 1 444.938 4.805 1 0 IJAFMO Cc1nc2cnc(Oc3cccc4cccnc43)cc2c(=O)n1C[C@H]1CCC[N@H+](C(C)C)C1 ZINC000073311788 563172288 /nfs/dbraw/zinc/17/22/88/563172288.db2.gz YKYQOSSJIYZLAT-IBGZPJMESA-N 1 1 443.551 4.561 1 0 IJAFMO Cc1cccc(-c2ccc([C@H]3[C@@H](CO)[N@H+]4CCCCN(CCC(F)(F)F)C[C@H]34)cc2)c1 ZINC000095874596 563194732 /nfs/dbraw/zinc/19/47/32/563194732.db2.gz MGHIWFJUGJUZFB-WXFUMESZSA-N 1 1 432.530 4.839 1 0 IJAFMO O=C(c1ccc(F)cc1)C1CC[NH+](CCc2ccccc2I)CC1 ZINC000013473852 562988498 /nfs/dbraw/zinc/98/84/98/562988498.db2.gz JREBTSVEMYTHEU-UHFFFAOYSA-N 1 1 437.296 4.568 1 0 IJAFMO C[C@H]1CCCC[N@H+]1CCc1cc2cc(-c3ccc(C(=O)N4CCOCC4)cc3)ccc2o1 ZINC000013589392 562996406 /nfs/dbraw/zinc/99/64/06/562996406.db2.gz AWAROEZGWJEDHM-FQEVSTJZSA-N 1 1 432.564 4.989 1 0 IJAFMO C[C@@H]1CCC[C@H](C)[N@@H+]1CCc1cc2cc(-c3ccc(C(=O)N4CCOCC4)cn3)ccc2o1 ZINC000013589416 562996417 /nfs/dbraw/zinc/99/64/17/562996417.db2.gz RGTJDTJZMPHCGP-BGYRXZFFSA-N 1 1 447.579 4.773 1 0 IJAFMO C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CC[N@H+]2Cc1cccc(I)c1 ZINC000013740363 563003023 /nfs/dbraw/zinc/00/30/23/563003023.db2.gz UYQXRUATKWUDKU-OREJSRFESA-N 1 1 433.333 4.721 1 0 IJAFMO CNC(=O)Oc1ccc2c(c1)[C@]1(C)CC[N@@H+](Cc3ccccc3)[C@H]1N2Cc1ccccc1 ZINC000013779938 563006232 /nfs/dbraw/zinc/00/62/32/563006232.db2.gz YSZQKPILONCHJM-BDYUSTAISA-N 1 1 427.548 4.915 1 0 IJAFMO CNC(=O)Oc1ccc2c(c1)[C@]1(C)CC[N@H+](Cc3ccccc3)[C@H]1N2Cc1ccccc1 ZINC000013779938 563006233 /nfs/dbraw/zinc/00/62/33/563006233.db2.gz YSZQKPILONCHJM-BDYUSTAISA-N 1 1 427.548 4.915 1 0 IJAFMO CNC(=O)Oc1ccc2c(c1)[C@@]1(C)CC[N@@H+](Cc3ccccc3)[C@H]1N2Cc1ccccc1 ZINC000013779940 563006325 /nfs/dbraw/zinc/00/63/25/563006325.db2.gz YSZQKPILONCHJM-AHKZPQOWSA-N 1 1 427.548 4.915 1 0 IJAFMO CNC(=O)Oc1ccc2c(c1)[C@@]1(C)CC[N@H+](Cc3ccccc3)[C@H]1N2Cc1ccccc1 ZINC000013779940 563006326 /nfs/dbraw/zinc/00/63/26/563006326.db2.gz YSZQKPILONCHJM-AHKZPQOWSA-N 1 1 427.548 4.915 1 0 IJAFMO COC(=O)[C@@H]1CCC[N@H+](Cc2[nH]nc3cccc(OCc4ccc(C(C)(C)C)cc4)c32)C1 ZINC000026724229 563035710 /nfs/dbraw/zinc/03/57/10/563035710.db2.gz NESVCOHSALEVGL-LJQANCHMSA-N 1 1 435.568 4.824 1 0 IJAFMO COC(=O)[C@@H]1CCC[N@@H+](Cc2[nH]nc3cccc(OCc4ccc(C(C)(C)C)cc4)c32)C1 ZINC000026724229 563035711 /nfs/dbraw/zinc/03/57/11/563035711.db2.gz NESVCOHSALEVGL-LJQANCHMSA-N 1 1 435.568 4.824 1 0 IJAFMO COC(=O)[C@@H]1CCC[N@H+](Cc2n[nH]c3cccc(OCc4ccc(C(C)(C)C)cc4)c32)C1 ZINC000026724229 563035713 /nfs/dbraw/zinc/03/57/13/563035713.db2.gz NESVCOHSALEVGL-LJQANCHMSA-N 1 1 435.568 4.824 1 0 IJAFMO COC(=O)[C@@H]1CCC[N@@H+](Cc2n[nH]c3cccc(OCc4ccc(C(C)(C)C)cc4)c32)C1 ZINC000026724229 563035715 /nfs/dbraw/zinc/03/57/15/563035715.db2.gz NESVCOHSALEVGL-LJQANCHMSA-N 1 1 435.568 4.824 1 0 IJAFMO O=C1CN=C(c2ccccc2F)c2cc(Cl)ccc2N1[C@@H]1CC[N@@H+](Cc2ccccc2)C1 ZINC000027749492 563046727 /nfs/dbraw/zinc/04/67/27/563046727.db2.gz DHJXRLMMADSDJP-HXUWFJFHSA-N 1 1 447.941 4.938 1 0 IJAFMO O=C(NC[C@@H]1CCCN(C2CC[NH+](CC3CCCCC3)CC2)C1)c1ccc2ncccc2c1 ZINC000028472191 563055538 /nfs/dbraw/zinc/05/55/38/563055538.db2.gz JWJCLXLJNHPBMJ-QHCPKHFHSA-N 1 1 448.655 4.721 1 0 IJAFMO CC[N@@H+](CCCCOC(=O)c1ccc(OC)c(OC)c1)[C@@H]1CCc2cccc(OC)c2C1 ZINC000028766547 563064076 /nfs/dbraw/zinc/06/40/76/563064076.db2.gz XKPPLTZLRLJIEZ-OAQYLSRUSA-N 1 1 441.568 4.529 1 0 IJAFMO CCOc1ccc(C(=O)OCCCC[N@@H+](CC)[C@H]2CCc3cc(OC)ccc3C2)cc1 ZINC000028767024 563064211 /nfs/dbraw/zinc/06/42/11/563064211.db2.gz LPXZTSOFHNAOSZ-QHCPKHFHSA-N 1 1 425.569 4.910 1 0 IJAFMO CN(C)C(=O)N1CC(c2cc(F)ccc2F)=C[C@@]1(CCC[NH2+]CC(F)F)c1ccccc1 ZINC000028818869 563065014 /nfs/dbraw/zinc/06/50/14/563065014.db2.gz FABJHXUHHLBSSV-DEOSSOPVSA-N 1 1 449.492 4.876 1 0 IJAFMO O=C(NCCCC[N@@H+]1CCN2c3ccccc3Cc3ccccc3[C@@H]2C1)c1cccs1 ZINC000028869879 563067348 /nfs/dbraw/zinc/06/73/48/563067348.db2.gz OXKVUNLFMUWLAP-DEOSSOPVSA-N 1 1 431.605 4.726 1 0 IJAFMO O=C(NCCCC[N@H+]1CCN2c3ccccc3Cc3ccccc3[C@@H]2C1)c1cccs1 ZINC000028869879 563067350 /nfs/dbraw/zinc/06/73/50/563067350.db2.gz OXKVUNLFMUWLAP-DEOSSOPVSA-N 1 1 431.605 4.726 1 0 IJAFMO O=C(NCCC[N@@H+]1CCC[C@@H](Cc2ccc(F)cc2)C1)Nc1cccc(-c2cnco2)c1 ZINC000029401127 563079234 /nfs/dbraw/zinc/07/92/34/563079234.db2.gz JAMKOULMVDGACB-FQEVSTJZSA-N 1 1 436.531 4.947 1 0 IJAFMO COc1ccc(NC2=[NH+]c3ccccc3N[C@]23C[C@@H]2CCN4C(=O)CCC[C@H](C3)[C@H]24)cc1 ZINC000036382901 563094125 /nfs/dbraw/zinc/09/41/25/563094125.db2.gz MSIMDPZOPHIUBM-QGLIMSILSA-N 1 1 430.552 4.813 3 0 IJAFMO C[C@@H]1Cc2c(COc3ccccc3)nc3c(c2CO1)C[N@@H+](CCOc1ccccc1)CC3 ZINC000036384597 563094359 /nfs/dbraw/zinc/09/43/59/563094359.db2.gz OUXJEQSSWZADJY-HXUWFJFHSA-N 1 1 430.548 4.559 1 0 IJAFMO C[C@@H]1Cc2c(COc3ccccc3)nc3c(c2CO1)C[N@H+](CCOc1ccccc1)CC3 ZINC000036384597 563094362 /nfs/dbraw/zinc/09/43/62/563094362.db2.gz OUXJEQSSWZADJY-HXUWFJFHSA-N 1 1 430.548 4.559 1 0 IJAFMO CCC[N@@H+](CCCCn1ccc2cccc(F)c21)[C@@H]1COc2c(F)ccc(C(N)=O)c2C1 ZINC000040409461 563101646 /nfs/dbraw/zinc/10/16/46/563101646.db2.gz BJKBVFNZRMPFPS-SFHVURJKSA-N 1 1 441.522 4.514 1 0 in-vitro IJAFMO CNC(=O)c1cc(Oc2ccc3c(c2)[nH+]c(Nc2ccccc2C(F)(F)F)n3C)ccn1 ZINC000040894611 563110279 /nfs/dbraw/zinc/11/02/79/563110279.db2.gz SPKYRQNKOGIYIX-UHFFFAOYSA-N 1 1 441.413 4.883 1 0 IJAFMO COc1ccc(-c2ccc(NC(=O)c3ccc(F)cc3)cc2)cc1CN1CCC[N@@H+](C)CC1 ZINC000045193037 563123972 /nfs/dbraw/zinc/12/39/72/563123972.db2.gz SQKDEYGYBAAGNO-UHFFFAOYSA-N 1 1 447.554 4.891 1 0 IJAFMO COc1ccc(-c2ccc(NC(=O)c3ccc(F)cc3)cc2)cc1C[N@@H+]1CCCN(C)CC1 ZINC000045193037 563123974 /nfs/dbraw/zinc/12/39/74/563123974.db2.gz SQKDEYGYBAAGNO-UHFFFAOYSA-N 1 1 447.554 4.891 1 0 IJAFMO COc1ccc(-c2ccc(NC(=O)c3ccc(F)cc3)cc2)cc1C[N@H+]1CCCN(C)CC1 ZINC000045193037 563123977 /nfs/dbraw/zinc/12/39/77/563123977.db2.gz SQKDEYGYBAAGNO-UHFFFAOYSA-N 1 1 447.554 4.891 1 0 IJAFMO COc1ccc(Br)cc1/C=C/C(=O)Nc1cccc([C@@H]2CCC[N@@H+](C)C2)c1 ZINC000045231057 563126213 /nfs/dbraw/zinc/12/62/13/563126213.db2.gz NHHLHMPFLPKCHW-VEGGFIAOSA-N 1 1 429.358 4.919 1 0 IJAFMO Cn1ccnc1CNC(=O)c1ccc(-c2cccc(-c3nc4ccc(F)cc4[nH]3)c2)cc1 ZINC000045334351 563130961 /nfs/dbraw/zinc/13/09/61/563130961.db2.gz BETODNURDFHPLR-UHFFFAOYSA-N 1 1 425.467 4.700 1 0 IJAFMO C[N@@H+](CCc1ccccc1)[C@H](CCc1ccccc1)C(=O)Nc1ccc2c(c1)OCCO2 ZINC000072138214 563164280 /nfs/dbraw/zinc/16/42/80/563164280.db2.gz OUEYLNMWCLQSIB-XMMPIXPASA-N 1 1 430.548 4.572 3 0 IJAFMO Brc1ccc(-c2nc(CN3CC[NH+](C/C=C/c4ccccc4)CC3)co2)cc1 ZINC000072184252 563167757 /nfs/dbraw/zinc/16/77/57/563167757.db2.gz VPORUNIAJMEWIJ-QPJJXVBHSA-N 1 1 438.369 4.935 1 0 IJAFMO CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@]23Cc4ccc(O)cc4[C@]2(CC[N@@H+](CC2CC2)C3)C1 ZINC000084617982 563174415 /nfs/dbraw/zinc/17/44/15/563174415.db2.gz MLGNFOAOQAXJRD-RMIZOBSDSA-N 1 1 446.591 4.606 1 0 IJAFMO CC(=O)N1CCC([C@H]2[NH2+][C@@H](c3nc(-c4ccccc4)c[nH]3)Cc3c4ccccc4[nH]c32)CC1 ZINC000084690998 563176474 /nfs/dbraw/zinc/17/64/74/563176474.db2.gz LWTCFFYHTFIAEA-ILBGXUMGSA-N 1 1 439.563 4.745 1 0 IJAFMO O=C(Nc1ccccc1)N1CCCC[N@H+]2[C@@H](CO)[C@@H](c3ccc(-c4ccccc4)cc3)[C@@H]2C1 ZINC000095873425 563194721 /nfs/dbraw/zinc/19/47/21/563194721.db2.gz LRCSABNVZACIKY-QKDODKLFSA-N 1 1 441.575 4.810 1 0 IJAFMO OC[C@H]1[C@@H](c2ccc(-c3cccc(F)c3)cc2)[C@@H]2CN(CCC(F)(F)F)CCCC[N@@H+]12 ZINC000095876980 563194878 /nfs/dbraw/zinc/19/48/78/563194878.db2.gz UUQMKBIMCFDWCV-VABKMULXSA-N 1 1 436.493 4.670 1 0 IJAFMO O=C(c1csnn1)N1CCC2(CCC[N@H+](C(c3ccccc3)c3ccccc3)C2)CC1 ZINC000003956283 562939975 /nfs/dbraw/zinc/93/99/75/562939975.db2.gz XWQFNVMBBFVEFC-UHFFFAOYSA-N 1 1 432.593 4.646 1 0 IJAFMO CC(C)OC(=O)[C@H]1[C@@H]2CC[C@H](C[C@@H]1OC(c1ccc(F)cc1)c1ccc(F)cc1)[N@H+]2C ZINC000013440894 562986334 /nfs/dbraw/zinc/98/63/34/562986334.db2.gz VQGZQBKAHKWBNQ-LDVJMBRRSA-N 1 1 429.507 4.874 1 0 IJAFMO C[N@@H+](CCCO)CCCCCCOc1ccc(C(=O)c2ccc(Br)cc2)cc1 ZINC000013524778 562991526 /nfs/dbraw/zinc/99/15/26/562991526.db2.gz SATDRNPWLIWVOP-UHFFFAOYSA-N 1 1 448.401 4.934 1 0 IJAFMO Cc1ccc(S(=O)(=O)N2CC=C(c3ccc4[nH]cc(C[C@H]5CCC[N@@H+]5C)c4c3)CC2)cc1 ZINC000013553507 562992925 /nfs/dbraw/zinc/99/29/25/562992925.db2.gz HYMUMQCDNRZVGH-HSZRJFAPSA-N 1 1 449.620 4.591 1 0 IJAFMO C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CC[N@H+]2Cc1ccc(I)cc1 ZINC000013740361 563003062 /nfs/dbraw/zinc/00/30/62/563003062.db2.gz IEEFKHAHTJRPNR-OREJSRFESA-N 1 1 433.333 4.721 1 0 IJAFMO CNC(=O)Oc1ccc2c(c1)[C@@]1(C)CC[N@@H+](Cc3ccccc3)[C@@H]1N2Cc1ccccc1 ZINC000013779941 563006341 /nfs/dbraw/zinc/00/63/41/563006341.db2.gz YSZQKPILONCHJM-XNMGPUDCSA-N 1 1 427.548 4.915 1 0 IJAFMO CNC(=O)Oc1ccc2c(c1)[C@@]1(C)CC[N@H+](Cc3ccccc3)[C@@H]1N2Cc1ccccc1 ZINC000013779941 563006342 /nfs/dbraw/zinc/00/63/42/563006342.db2.gz YSZQKPILONCHJM-XNMGPUDCSA-N 1 1 427.548 4.915 1 0 IJAFMO Clc1ccc(CN2CCC(C[NH2+]Cc3cccc(-n4cccn4)n3)CC2)cc1Cl ZINC000013782320 563006807 /nfs/dbraw/zinc/00/68/07/563006807.db2.gz WTGWAXARHGKSDU-UHFFFAOYSA-N 1 1 430.383 4.576 1 0 IJAFMO Cc1[nH]nc2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4cccc(OC(F)(F)F)c4)c3)cc12 ZINC000014961757 563016184 /nfs/dbraw/zinc/01/61/84/563016184.db2.gz VXYDJXMHISGSDA-SFHVURJKSA-N 1 1 442.441 4.781 1 0 IJAFMO CCC(=O)Nc1cc(C)c(C(=O)N2CCC([N@@H+](C)CCc3ccccc3)CC2)c(Cl)c1 ZINC000026829662 563037103 /nfs/dbraw/zinc/03/71/03/563037103.db2.gz INJNRDQOCDIKPB-UHFFFAOYSA-N 1 1 442.003 4.776 1 0 IJAFMO CC(=O)Nc1cc(Cl)ccc1/C=C/C(=O)N1C[C@H](C)[N@@H+](Cc2ccc(F)cc2)C[C@H]1C ZINC000028530515 563057542 /nfs/dbraw/zinc/05/75/42/563057542.db2.gz MDORNLMADCVHFZ-CZPJPAAGSA-N 1 1 443.950 4.572 1 0 IJAFMO CC(=O)Nc1cc(Cl)ccc1/C=C/C(=O)N1C[C@H](C)[N@H+](Cc2ccc(F)cc2)C[C@H]1C ZINC000028530515 563057543 /nfs/dbraw/zinc/05/75/43/563057543.db2.gz MDORNLMADCVHFZ-CZPJPAAGSA-N 1 1 443.950 4.572 1 0 IJAFMO CCC[N@@H+](CCCCc1c[nH]c2ccc(F)cc12)[C@@H]1COc2c(F)ccc(C(N)=O)c2C1 ZINC000034801044 563087445 /nfs/dbraw/zinc/08/74/45/563087445.db2.gz AWTICCZHEMZKBF-SFHVURJKSA-N 1 1 441.522 4.583 1 0 IJAFMO CC(C)(C)[NH2+]C[C@H](O)COc1cc(Cl)c(-c2ncc(C(F)(F)F)[nH]2)c(Cl)c1 ZINC000039241338 563098985 /nfs/dbraw/zinc/09/89/85/563098985.db2.gz YNRDFRUTWMFCTH-VIFPVBQESA-N 1 1 426.266 4.530 1 0 IJAFMO O=C(C[N@H+]1Cc2ccccc2O[C@@H](c2ccccc2)C1)N1CCCC[C@@H]1c1cccnc1 ZINC000039353415 563099186 /nfs/dbraw/zinc/09/91/86/563099186.db2.gz CUEKVKVEFQUWIZ-AOYPEHQESA-N 1 1 427.548 4.771 1 0 IJAFMO O=C(C[N@@H+]1Cc2ccccc2O[C@@H](c2ccccc2)C1)N1CCCC[C@@H]1c1cccnc1 ZINC000039353415 563099187 /nfs/dbraw/zinc/09/91/87/563099187.db2.gz CUEKVKVEFQUWIZ-AOYPEHQESA-N 1 1 427.548 4.771 1 0 IJAFMO O=C(Nc1ccc2c(c1)CCN2[C@H]1CC[N@H+](Cc2ccc(F)cc2Cl)C1)c1ccco1 ZINC000045227319 563125525 /nfs/dbraw/zinc/12/55/25/563125525.db2.gz SZEGSVOIZFSBJT-FQEVSTJZSA-N 1 1 439.918 4.961 1 0 IJAFMO O=C(Nc1ccc2c(c1)CCN2[C@@H]1CC[N@@H+](Cc2cccc3cc[nH]c32)C1)c1ccco1 ZINC000045334732 563131160 /nfs/dbraw/zinc/13/11/60/563131160.db2.gz APKKFFOZTGMWRQ-JOCHJYFZSA-N 1 1 426.520 4.650 1 0 IJAFMO CCc1[nH+]c2ccc(C(=O)N(C)Cc3ccco3)cn2c1N(C)CCCc1ccccc1 ZINC000061903440 563147944 /nfs/dbraw/zinc/14/79/44/563147944.db2.gz HGUAWJJWUYHJIG-UHFFFAOYSA-N 1 1 430.552 4.831 3 0 IJAFMO CC[C@H]1CCCC[N@H+]1CC(=O)N1N=C(c2cc3ccccc3oc2=O)C[C@H]1c1ccccc1 ZINC000084605247 563174270 /nfs/dbraw/zinc/17/42/70/563174270.db2.gz SIRAFHSIIDFCTL-URXFXBBRSA-N 1 1 443.547 4.735 1 0 IJAFMO Nc1sc2c(c1C(=O)NCc1cccc(C(F)(F)F)c1)CC[N@H+](Cc1ccccc1)C2 ZINC000095539974 563180739 /nfs/dbraw/zinc/18/07/39/563180739.db2.gz ZIZUNEVQCFJMRS-UHFFFAOYSA-N 1 1 445.510 4.837 1 0 IJAFMO Cc1cccc(-c2ccc([C@@H]3[C@@H](CO)[N@H+]4CCCCN(CCC(F)(F)F)C[C@H]34)cc2)c1 ZINC000095874599 563194867 /nfs/dbraw/zinc/19/48/67/563194867.db2.gz MGHIWFJUGJUZFB-SMIHKQSGSA-N 1 1 432.530 4.839 1 0 IJAFMO COC(=O)[C@@H]1CCC[N@H+]1CCCCCOc1ccc2c(=O)cc(-c3ccccc3)oc2c1C ZINC000096271261 563196725 /nfs/dbraw/zinc/19/67/25/563196725.db2.gz AGNFQCKJPUBONH-QFIPXVFZSA-N 1 1 449.547 4.955 1 0 IJAFMO COc1ccc2c(c1OC)-c1cc(ccc1O)CCC(=O)O[C@@H]1C[C@@H]3CCCC[N@H+]3[C@H]2C1 ZINC000014828688 571725520 /nfs/dbraw/zinc/72/55/20/571725520.db2.gz RYMSMTOEKVDTDB-UEXGIBASSA-N 1 1 437.536 4.624 1 0 endogenous,in-man IJAFMO COc1ccc2c(c1OC)-c1cc(ccc1O)CCC(=O)O[C@H]1C[C@@H]3CCCC[N@H+]3[C@H]2C1 ZINC000014828692 571725610 /nfs/dbraw/zinc/72/56/10/571725610.db2.gz RYMSMTOEKVDTDB-WFXMLNOXSA-N 1 1 437.536 4.624 1 0 endogenous,in-man IJAFMO COc1ccc(C(=O)[C@@H]2CCC[N@H+](Cc3cccn3-c3ccc(Cl)cn3)C2)c(OC)c1 ZINC000012572555 523777007 /nfs/dbraw/zinc/77/70/07/523777007.db2.gz VMPRULWEVWCPNB-QGZVFWFLSA-N 1 1 439.943 4.638 3 0 IJAFMO COc1ccc(C(=O)[C@@H]2CCC[N@@H+](Cc3cccn3-c3ccc(Cl)cn3)C2)c(OC)c1 ZINC000012572555 523777012 /nfs/dbraw/zinc/77/70/12/523777012.db2.gz VMPRULWEVWCPNB-QGZVFWFLSA-N 1 1 439.943 4.638 3 0 IJAFMO COc1c(C(=O)N[C@@H]2CC[N@@H+](Cc3ccccc3)C2)cc(Br)c2ccccc21 ZINC000013553240 562992800 /nfs/dbraw/zinc/99/28/00/562992800.db2.gz UBVYCNOXGQYSRQ-QGZVFWFLSA-N 1 1 439.353 4.615 1 0 IJAFMO C[N@@H+](CCCCN1CCNC1=O)Cc1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12 ZINC000013758588 563004705 /nfs/dbraw/zinc/00/47/05/563004705.db2.gz OEVXEDITFCYJDW-UHFFFAOYSA-N 1 1 428.939 4.660 1 0 IJAFMO CCC[N@@H+]1CCC(=O)N([C@@H](CSc2ccc(Br)cc2)CC(C)C)CC1 ZINC000013830518 563011050 /nfs/dbraw/zinc/01/10/50/563011050.db2.gz DFTKBCGXQADCLI-GOSISDBHSA-N 1 1 427.452 4.900 1 0 IJAFMO O=C1c2cccc(F)c2C(=O)N1CCCCC[N@@H+]1CC=C(c2c[nH]c3ccccc23)CC1 ZINC000027331801 563041831 /nfs/dbraw/zinc/04/18/31/563041831.db2.gz FVZDREXTEDTXIU-UHFFFAOYSA-N 1 1 431.511 4.863 1 0 IJAFMO O=C(NCCC[N@H+]1CCN2c3ccccc3CC[C@H]2C1)c1ccc(-c2ccccc2)cc1 ZINC000028344328 563052959 /nfs/dbraw/zinc/05/29/59/563052959.db2.gz BBOSHAAVWWFNEP-SANMLTNESA-N 1 1 425.576 4.611 1 0 IJAFMO C[NH2+]Cc1cc(C(=O)N2CCN(C3CCCC3)CC2)ccc1Oc1ccc(Cl)cc1 ZINC000029130823 563075558 /nfs/dbraw/zinc/07/55/58/563075558.db2.gz DWIOHHAGWJCPQF-UHFFFAOYSA-N 1 1 427.976 4.552 1 0 IJAFMO CC(=O)c1c(=O)n(CC[NH+](C)C)nc(-c2ccc(Cl)cc2)c1-c1ccc(Cl)cc1 ZINC000029208827 563076527 /nfs/dbraw/zinc/07/65/27/563076527.db2.gz CNYCNXINDBJERZ-UHFFFAOYSA-N 1 1 430.335 4.648 1 0 IJAFMO C[C@H]1C[N@@H+](C)[C@@H]2C[C@@H](NC(=O)C3(c4ccccc4)CCCC3)C[C@@]1(c1cccc(O)c1)C2 ZINC000035033884 563088867 /nfs/dbraw/zinc/08/88/67/563088867.db2.gz HFKAYLWXRMMLEJ-SLGSNKHJSA-N 1 1 432.608 4.761 1 0 IJAFMO CC[NH+]1CCN(Oc2ccc(NC(=O)c3ccc(C4CCCCC4)cc3)cc2OC)CC1 ZINC000040567158 563105038 /nfs/dbraw/zinc/10/50/38/563105038.db2.gz VNAJGUDWCHCOPK-UHFFFAOYSA-N 1 1 437.584 4.927 1 0 IJAFMO CCc1ccc(NC(=O)c2ccc(C[N@H+]3CCCN(Cc4cccc(O)c4)CC3)cc2)cc1 ZINC000045187122 563122770 /nfs/dbraw/zinc/12/27/70/563122770.db2.gz GPEXLZDZZIBBFJ-UHFFFAOYSA-N 1 1 443.591 4.915 1 0 IJAFMO CCc1ccc(NC(=O)c2ccc(CN3CCC[N@H+](Cc4cccc(O)c4)CC3)cc2)cc1 ZINC000045187122 563122771 /nfs/dbraw/zinc/12/27/71/563122771.db2.gz GPEXLZDZZIBBFJ-UHFFFAOYSA-N 1 1 443.591 4.915 1 0 IJAFMO CCc1ccc(NC(=O)c2ccc(CN3CCC[N@@H+](Cc4cccc(O)c4)CC3)cc2)cc1 ZINC000045187122 563122772 /nfs/dbraw/zinc/12/27/72/563122772.db2.gz GPEXLZDZZIBBFJ-UHFFFAOYSA-N 1 1 443.591 4.915 1 0 IJAFMO COc1ccc(-c2cccc(NC(=O)c3cccc(F)c3)c2)cc1CN1CCC[N@@H+](C)CC1 ZINC000045227813 563125625 /nfs/dbraw/zinc/12/56/25/563125625.db2.gz JOEYPYYYLJFBFN-UHFFFAOYSA-N 1 1 447.554 4.891 1 0 IJAFMO COc1ccc(-c2cccc(NC(=O)c3cccc(F)c3)c2)cc1C[N@@H+]1CCCN(C)CC1 ZINC000045227813 563125626 /nfs/dbraw/zinc/12/56/26/563125626.db2.gz JOEYPYYYLJFBFN-UHFFFAOYSA-N 1 1 447.554 4.891 1 0 IJAFMO COc1ccc(-c2cccc(NC(=O)c3cccc(F)c3)c2)cc1C[N@H+]1CCCN(C)CC1 ZINC000045227813 563125627 /nfs/dbraw/zinc/12/56/27/563125627.db2.gz JOEYPYYYLJFBFN-UHFFFAOYSA-N 1 1 447.554 4.891 1 0 IJAFMO CCC12C[C@H]3C[C@@H](C1)CC(C(=O)N1CCC(F)(C[NH2+]Cc4ccc(C)cn4)CC1)(C3)C2 ZINC000064549099 563155597 /nfs/dbraw/zinc/15/55/97/563155597.db2.gz ZENQBPNIDOLSEI-JUJAOGAQSA-N 1 1 427.608 4.807 1 0 IJAFMO Cc1nc2cnc(Oc3ccc(Cl)cc3F)cc2c(=O)n1C[C@H]1CCC[N@H+](C(C)C)C1 ZINC000073296140 563172084 /nfs/dbraw/zinc/17/20/84/563172084.db2.gz ONJYCUBPRIPKCO-INIZCTEOSA-N 1 1 444.938 4.805 1 0 IJAFMO Cc1nc2ccc(Oc3ccc4ncsc4c3)nc2c(=O)n1C[C@H]1CCC[N@H+](C(C)C)C1 ZINC000073312592 563172340 /nfs/dbraw/zinc/17/23/40/563172340.db2.gz GDNCYKYFCSUYEC-KRWDZBQOSA-N 1 1 449.580 4.622 1 0 IJAFMO Cc1cnc(Nc2ccc(C[NH+]3CCN(C)CC3)cc2)nc1Nc1ccc(F)c(Cl)c1 ZINC000084604880 563174260 /nfs/dbraw/zinc/17/42/60/563174260.db2.gz WJLWVXDGXZCYGK-UHFFFAOYSA-N 1 1 440.954 4.812 1 0 IJAFMO CCCN(CC[N@@H+](CCC)[C@H]1CCc2c(O)cccc2C1)[C@H]1CCc2c(O)cccc2C1 ZINC000095561544 563182413 /nfs/dbraw/zinc/18/24/13/563182413.db2.gz DTBWPACMEMXXSN-ZEQRLZLVSA-N 1 1 436.640 4.937 1 0 IJAFMO CCOC(=O)C1=C(c2ccccc2)CC[N@H+](C2CCN(C(=O)c3c(C)cccc3C)CC2)C1 ZINC000095593074 563190658 /nfs/dbraw/zinc/19/06/58/563190658.db2.gz XGIUIURNWCLFNT-UHFFFAOYSA-N 1 1 446.591 4.631 1 0 IJAFMO Cc1ccc(-c2nn(CCC[NH+]3CCN(c4cccc(Cl)c4)CC3)c(=S)[nH]2)cc1 ZINC000096934118 563199207 /nfs/dbraw/zinc/19/92/07/563199207.db2.gz DNUZMIBPSHLVFH-UHFFFAOYSA-N 1 1 428.005 4.782 1 0 IJAFMO CNC(=O)Oc1ccc2c(c1)[C@]1(C)CC[N@@H+](Cc3ccccc3)[C@@H]1N2Cc1ccccc1 ZINC000013779939 563006225 /nfs/dbraw/zinc/00/62/25/563006225.db2.gz YSZQKPILONCHJM-VPUSJEBWSA-N 1 1 427.548 4.915 1 0 IJAFMO CNC(=O)Oc1ccc2c(c1)[C@]1(C)CC[N@H+](Cc3ccccc3)[C@@H]1N2Cc1ccccc1 ZINC000013779939 563006226 /nfs/dbraw/zinc/00/62/26/563006226.db2.gz YSZQKPILONCHJM-VPUSJEBWSA-N 1 1 427.548 4.915 1 0 IJAFMO COc1c(C(=O)NC[C@H]2CCC[N@H+]2C2CCCC2)cc(Br)c2ccccc21 ZINC000013862881 563013213 /nfs/dbraw/zinc/01/32/13/563013213.db2.gz KRQFTVXGLAIKHZ-MRXNPFEDSA-N 1 1 431.374 4.748 1 0 IJAFMO O=C(Nc1ccc2c(c1)C[N@H+](Cc1ccc(CO)o1)CC2)c1ccc(C(F)(F)F)cc1 ZINC000023250724 563027046 /nfs/dbraw/zinc/02/70/46/563027046.db2.gz FTEWOOVHIJWTIS-UHFFFAOYSA-N 1 1 430.426 4.601 3 0 IJAFMO O=C(Nc1ccc2c(c1)C[N@@H+](Cc1ccc(CO)o1)CC2)c1ccc(C(F)(F)F)cc1 ZINC000023250724 563027048 /nfs/dbraw/zinc/02/70/48/563027048.db2.gz FTEWOOVHIJWTIS-UHFFFAOYSA-N 1 1 430.426 4.601 3 0 IJAFMO CCOC(=O)NCCCC[N@H+]1CC[C@@H]2[C@H](C1)c1cc(F)ccc1N2c1ccc(F)cc1 ZINC000026253505 563030197 /nfs/dbraw/zinc/03/01/97/563030197.db2.gz 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O=C(NCCCC[N@H+]1CCN2c3ccccc3Cc3ccccc3[C@@H]2C1)C1CCCCC1 ZINC000028869906 563067345 /nfs/dbraw/zinc/06/73/45/563067345.db2.gz ICQQTHRTTLKFKA-MHZLTWQESA-N 1 1 431.624 4.931 1 0 IJAFMO O=S(=O)(c1ccc2ccccc2c1)n1ccc2ccc(N3CC[N@H+]4CCCC[C@@H]4C3)cc21 ZINC000029416979 563080097 /nfs/dbraw/zinc/08/00/97/563080097.db2.gz WGXKWEPWWSGXOS-XMMPIXPASA-N 1 1 445.588 4.706 1 0 IJAFMO COc1ccc(C2([C@@H]3c4cc(OC)c(OC)cc4CC[N@@H+]3C)SCCCS2)cc1O ZINC000031871039 563083597 /nfs/dbraw/zinc/08/35/97/563083597.db2.gz QYICIXLISYZRKO-QFIPXVFZSA-N 1 1 447.622 4.670 1 0 IJAFMO COc1ccc(CN2CC[NH+]([C@H](c3ccccc3Cl)[C@@H](O)c3ccccc3)CC2)cc1 ZINC000033868106 563084971 /nfs/dbraw/zinc/08/49/71/563084971.db2.gz IGFBDYAADYLYDQ-FTJBHMTQSA-N 1 1 436.983 4.941 1 0 IJAFMO COc1ccc(CN2C[C@H]3[C@@H](c4ccccc4)CC(=O)[C@@H]2C[N@H+]3Cc2ccccc2)cc1 ZINC000040428890 563103127 /nfs/dbraw/zinc/10/31/27/563103127.db2.gz SOHVHJMUWSXPCJ-PVHODMMVSA-N 1 1 426.560 4.507 1 0 IJAFMO CC[N@@H+](CCCCCCCC(F)F)CCC[C@H](O)c1ccc(NS(C)(=O)=O)cc1 ZINC000040620254 563105627 /nfs/dbraw/zinc/10/56/27/563105627.db2.gz LCTQVCAUJPMWMJ-FQEVSTJZSA-N 1 1 434.593 4.799 1 0 IJAFMO O=C1CC[C@@](c2ccccc2)(C2CC[NH+](Cc3ccc(Cl)c(Cl)c3)CC2)C(=O)N1 ZINC000040976016 563115413 /nfs/dbraw/zinc/11/54/13/563115413.db2.gz OKHGXHAQQSEMOQ-HSZRJFAPSA-N 1 1 431.363 4.580 1 0 IJAFMO Cc1ccc(C(=O)Nc2cccc(CN3CCC[N@@H+](Cc4ccc(O)cc4)CC3)c2)s1 ZINC000045302383 563129505 /nfs/dbraw/zinc/12/95/05/563129505.db2.gz DICHOYFKUVMGRZ-UHFFFAOYSA-N 1 1 435.593 4.722 1 0 IJAFMO Cc1ccc(C(=O)Nc2cccc(C[N@@H+]3CCCN(Cc4ccc(O)cc4)CC3)c2)s1 ZINC000045302383 563129507 /nfs/dbraw/zinc/12/95/07/563129507.db2.gz DICHOYFKUVMGRZ-UHFFFAOYSA-N 1 1 435.593 4.722 1 0 IJAFMO Cc1ccc(C(=O)Nc2cccc(C[N@H+]3CCCN(Cc4ccc(O)cc4)CC3)c2)s1 ZINC000045302383 563129508 /nfs/dbraw/zinc/12/95/08/563129508.db2.gz DICHOYFKUVMGRZ-UHFFFAOYSA-N 1 1 435.593 4.722 1 0 IJAFMO COc1ccc(-c2cccc(NC(=O)c3ccc(F)cc3)c2)cc1CN1CCC[N@@H+](C)CC1 ZINC000045324976 563131014 /nfs/dbraw/zinc/13/10/14/563131014.db2.gz DEQAZNTZSHRVKA-UHFFFAOYSA-N 1 1 447.554 4.891 1 0 IJAFMO COc1ccc(-c2cccc(NC(=O)c3ccc(F)cc3)c2)cc1C[N@@H+]1CCCN(C)CC1 ZINC000045324976 563131016 /nfs/dbraw/zinc/13/10/16/563131016.db2.gz DEQAZNTZSHRVKA-UHFFFAOYSA-N 1 1 447.554 4.891 1 0 IJAFMO COc1ccc(-c2cccc(NC(=O)c3ccc(F)cc3)c2)cc1C[N@H+]1CCCN(C)CC1 ZINC000045324976 563131018 /nfs/dbraw/zinc/13/10/18/563131018.db2.gz DEQAZNTZSHRVKA-UHFFFAOYSA-N 1 1 447.554 4.891 1 0 IJAFMO CCOC(=O)c1cc2cc(OCCC[NH+]3CCN(c4ccccc4Cl)CC3)ccc2[nH]1 ZINC000045334419 563131110 /nfs/dbraw/zinc/13/11/10/563131110.db2.gz SMSZLRCQJFZZDC-UHFFFAOYSA-N 1 1 441.959 4.589 1 0 in-vitro IJAFMO O=C1C(=O)N(CCCNc2cc[nH+]c3cc(Cl)ccc23)c2cc(Br)ccc21 ZINC000064521194 563154296 /nfs/dbraw/zinc/15/42/96/563154296.db2.gz ISKPPKYBLBEHBE-UHFFFAOYSA-N 1 1 444.716 4.682 1 0 IJAFMO O=c1cc(-c2ccccc2)oc2cc(OCC[NH+]3CCN(c4ccccc4)CC3)ccc12 ZINC000066077302 563157670 /nfs/dbraw/zinc/15/76/70/563157670.db2.gz DCNYEYQEMFZQFU-UHFFFAOYSA-N 1 1 426.516 4.661 1 0 IJAFMO COc1ccc(/C=C/C(=O)NCCCCNc2cc[nH+]c3cc(Cl)ccc23)cc1OC ZINC000095598086 563192075 /nfs/dbraw/zinc/19/20/75/563192075.db2.gz DBHYMUPALBAOKW-UXBLZVDNSA-N 1 1 439.943 4.927 1 0 IJAFMO CCn1c2ccccc2n([C@@H]2CC[N@@H+](C[C@@H]3CCCCC34CCCCC4)C[C@H]2CO)c1=O ZINC000096903257 563197506 /nfs/dbraw/zinc/19/75/06/563197506.db2.gz ATHMSYOHILKESV-RJGXRXQPSA-N 1 1 439.644 4.819 1 0 IJAFMO CCn1nc(C)c(C[N@@H+]2CCCC[C@@H]2C(=O)Nc2ccc(Oc3cccnc3)cc2)c1C ZINC000012306664 562981083 /nfs/dbraw/zinc/98/10/83/562981083.db2.gz DCZWHELFSBZJJC-XMMPIXPASA-N 1 1 433.556 4.700 3 0 IJAFMO CCn1nc(C)c(C[N@H+]2CCCC[C@@H]2C(=O)Nc2ccc(Oc3cccnc3)cc2)c1C ZINC000012306664 562981084 /nfs/dbraw/zinc/98/10/84/562981084.db2.gz DCZWHELFSBZJJC-XMMPIXPASA-N 1 1 433.556 4.700 3 0 IJAFMO Cc1cc(NC(=O)N[C@@H]2CCCC[C@H]2C[N@H+]2CCC[C@@H](Cc3ccc(F)cc3)C2)no1 ZINC000013613352 562998223 /nfs/dbraw/zinc/99/82/23/562998223.db2.gz DWZGXOWWEDECCU-JAXLGGSGSA-N 1 1 428.552 4.757 1 0 IJAFMO Cc1sc2nc(SCCC[NH+]3CCN(c4ccccc4Cl)CC3)[nH]c(=O)c2c1C ZINC000013761015 563005004 /nfs/dbraw/zinc/00/50/04/563005004.db2.gz QHHGYNKBCBHEBR-UHFFFAOYSA-N 1 1 449.045 4.559 1 0 IJAFMO CC(C)[C@H](C[N@H+]1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)CCc1ccc(F)cc1 ZINC000027559208 563044042 /nfs/dbraw/zinc/04/40/42/563044042.db2.gz PGTXGSOJJNJARN-QOAWAWRESA-N 1 1 440.603 4.904 1 0 IJAFMO COc1cc2c(cc1OC)C[C@H]([N@@H+](C)CCC(c1ccccc1)c1ccccc1)[C@@H](O)C2 ZINC000027725379 563046019 /nfs/dbraw/zinc/04/60/19/563046019.db2.gz TXWWQGYSCGBIDM-UIOOFZCWSA-N 1 1 431.576 4.686 1 0 IJAFMO COc1ccccc1[C@H](CNC(=O)Nc1ccc(C)cc1)[NH+]1CCN(c2ccccc2)CC1 ZINC000028522858 563056089 /nfs/dbraw/zinc/05/60/89/563056089.db2.gz UFFBLRLCUOZSBD-VWLOTQADSA-N 1 1 444.579 4.689 1 0 IJAFMO COC(=O)C(=Cc1ccc(-c2nc3ccc(C(=[NH2+])NC(C)C)cc3[nH]2)o1)c1ccccc1 ZINC000038738960 563098280 /nfs/dbraw/zinc/09/82/80/563098280.db2.gz RUJJJQCRYAICNQ-XMHGGMMESA-N 1 1 428.492 4.860 1 0 IJAFMO O[C@@H](CN(c1ccccc1)c1ccccc1)C[NH+]1CCN(C/C=C/c2ccccc2)CC1 ZINC000040847550 563107721 /nfs/dbraw/zinc/10/77/21/563107721.db2.gz GDXVAAPMNSBRSS-OXIVNLASSA-N 1 1 427.592 4.517 1 0 IJAFMO OC[C@H](OCc1ccccc1)[C@@H]([NH2+]Cc1ccccc1)c1ccccc1Br ZINC000040955777 563114664 /nfs/dbraw/zinc/11/46/64/563114664.db2.gz NCTYUTXPCTUAIW-GOTSBHOMSA-N 1 1 426.354 4.858 1 0 IJAFMO CC(C)(C)C(=O)CN(CCCNc1cc[nH+]c2cc(Cl)ccc12)C(=O)c1ccncc1 ZINC000043076550 563118298 /nfs/dbraw/zinc/11/82/98/563118298.db2.gz BKBJGLSTDIZAKJ-UHFFFAOYSA-N 1 1 438.959 4.843 1 0 IJAFMO O=C(Nc1cccc(CN2CC[NH+](Cc3ccc(O)cc3)CC2)c1)c1cc2ccccc2o1 ZINC000045189226 563123232 /nfs/dbraw/zinc/12/32/32/563123232.db2.gz QYPMJGFWHKBZTF-UHFFFAOYSA-N 1 1 441.531 4.709 1 0 IJAFMO O=C(Nc1cccc(C[NH+]2CCN(Cc3ccc(O)cc3)CC2)c1)c1cc2ccccc2o1 ZINC000045189226 563123234 /nfs/dbraw/zinc/12/32/34/563123234.db2.gz QYPMJGFWHKBZTF-UHFFFAOYSA-N 1 1 441.531 4.709 1 0 IJAFMO Cc1cc(C[N@H+]2CC[C@@H](N3CC(c4ccccc4)(c4ccccc4)OC3=O)C2)ccc1O ZINC000045231197 563126246 /nfs/dbraw/zinc/12/62/46/563126246.db2.gz XOFFDHBXSNLCEF-XMMPIXPASA-N 1 1 428.532 4.671 1 0 IJAFMO CC[N@@H+](C)[C@H]1CCN(C(=O)c2ccc(Cn3c4ccccc4nc3-c3ccccc3)cc2)C1 ZINC000045365415 563132968 /nfs/dbraw/zinc/13/29/68/563132968.db2.gz RMWZNHNQKCWGGE-DEOSSOPVSA-N 1 1 438.575 4.918 1 0 IJAFMO CCn1nc(C)c2c1CC[N@H+]([C@H](C(=O)NC)c1ccccc1)[C@H]2CCc1ccc(C)cc1 ZINC000049032994 563135928 /nfs/dbraw/zinc/13/59/28/563135928.db2.gz YVQBKJZIAAENQZ-OZXSUGGESA-N 1 1 430.596 4.539 1 0 IJAFMO CCn1nc(C)c2c1CC[N@@H+]([C@H](C(=O)NC)c1ccccc1)[C@H]2CCc1ccc(C)cc1 ZINC000049032994 563135929 /nfs/dbraw/zinc/13/59/29/563135929.db2.gz YVQBKJZIAAENQZ-OZXSUGGESA-N 1 1 430.596 4.539 1 0 IJAFMO CC(C)[C@H](C[N@H+]1CC[C@](C)(c2cccc(O)c2)[C@H](C)C1)NC(=O)/C=C/c1ccc(O)cc1 ZINC000058627708 563145899 /nfs/dbraw/zinc/14/58/99/563145899.db2.gz LGWQLPKNPOCPDB-WRJLASFRSA-N 1 1 436.596 4.552 1 0 IJAFMO CN(Cc1coc(-c2ccc(OC(F)(F)F)cc2)n1)[C@@H]1CC[N@@H+](Cc2ccccc2)C1 ZINC000072102928 563162806 /nfs/dbraw/zinc/16/28/06/563162806.db2.gz QGKXJSZGAWMSPR-HXUWFJFHSA-N 1 1 431.458 4.947 1 0 IJAFMO COc1ccc(C[NH2+][C@H](CC(C)C)c2nc(Cc3ccccc3)c(N3CCOCC3)o2)cc1 ZINC000072140986 563164572 /nfs/dbraw/zinc/16/45/72/563164572.db2.gz LTXRUALOQWIFJT-XMMPIXPASA-N 1 1 449.595 4.988 1 0 IJAFMO CO[C@H](C(=O)Nc1ccnn1C1CC[NH+](Cc2ccc(Cl)s2)CC1)c1ccccc1 ZINC000012574790 562982798 /nfs/dbraw/zinc/98/27/98/562982798.db2.gz YHHWRCUVRRWXGB-NRFANRHFSA-N 1 1 444.988 4.761 3 0 IJAFMO [NH3+][C@@H](CCN(Cc1ccc(Cl)cc1)Cc1ccc(Cl)cc1)C(=O)N1CCCCC1 ZINC000013561246 562994364 /nfs/dbraw/zinc/99/43/64/562994364.db2.gz RWWZKRMYWOFKHN-QFIPXVFZSA-N 1 1 434.411 4.726 1 0 IJAFMO CCC[N@@H+](CCCCc1ccc2c(c1)OCO2)CCOc1cc(F)cc2c1OCCC2=O ZINC000013780407 563006425 /nfs/dbraw/zinc/00/64/25/563006425.db2.gz SHAQMXHGPVFXFV-UHFFFAOYSA-N 1 1 443.515 4.633 1 0 IJAFMO COc1cc2[nH+]c(N(C)CCC(c3ccccc3)c3ccccc3)nc(N)c2cc1OC ZINC000013782864 563006926 /nfs/dbraw/zinc/00/69/26/563006926.db2.gz BLUONAREVSMXCN-UHFFFAOYSA-N 1 1 428.536 4.888 1 0 IJAFMO COc1cc2[nH+]c(N3CCC(c4ccccc4)(c4ccccc4)CC3)nc(N)c2cc1OC ZINC000013782867 563006976 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PMJDLGXCYJSEDH-UHFFFAOYSA-N 1 1 438.999 4.740 1 0 IJAFMO CC(C)c1c(OC[C@@H](O)C[NH+]2CCN(C)CC2)ccc2c1CC[C@H]1C(C)(C)CCC[C@]21C ZINC000073198203 563169973 /nfs/dbraw/zinc/16/99/73/563169973.db2.gz HXBWRNYGCCWTLO-HPKXWHFBSA-N 1 1 442.688 4.827 1 0 IJAFMO CCC[N@H+]1CCC[C@H]1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1ccccc1F)S2 ZINC000095555453 563181290 /nfs/dbraw/zinc/18/12/90/563181290.db2.gz FZSWPUOTMIRFQO-GFHXCNCHSA-N 1 1 439.556 4.515 1 0 IJAFMO Cc1ccc(-c2n[nH]c(SCCC[NH+]3CCN(c4cccc(Cl)c4)CC3)n2)cc1 ZINC000096934135 563199200 /nfs/dbraw/zinc/19/92/00/563199200.db2.gz KGAOUCBNSMRNSQ-UHFFFAOYSA-N 1 1 428.005 4.738 1 0 IJAFMO COc1cc2c(cc1OC)[C@@H]1C[C@H](C[C@@H]3CCCC[N@H+]31)OC(=O)CCc1ccc(O)c-2c1 ZINC000014828729 291391186 /nfs/dbraw/zinc/39/11/86/291391186.db2.gz CUPVWBKZXUQNOL-SPEDKVCISA-N 1 1 437.536 4.624 1 0 biogenic,in-vitro IJAFMO CC(C)Oc1ccccc1N1CC[NH+](Cc2cccc(C(=O)NC3CCCCC3)c2)CC1 ZINC000013779653 563006255 /nfs/dbraw/zinc/00/62/55/563006255.db2.gz QFEOODXDJUNLCP-UHFFFAOYSA-N 1 1 435.612 4.859 1 0 IJAFMO COc1c(C(=O)N[C@@H]2CC[N@H+](C3CCCCC3)C2)cc(Br)c2ccccc21 ZINC000013862868 563013157 /nfs/dbraw/zinc/01/31/57/563013157.db2.gz UWMANVFYGMUYDW-OAHLLOKOSA-N 1 1 431.374 4.748 1 0 IJAFMO NC(=O)c1ccc2c(c1)CCO[C@@H]2CC[N@@H+]1CC=C(c2csc3cc(F)ccc32)CC1 ZINC000026490195 563032442 /nfs/dbraw/zinc/03/24/42/563032442.db2.gz ADEBGCBREGNKQR-HSZRJFAPSA-N 1 1 436.552 4.933 1 0 IJAFMO C[C@H]1C[C@H](c2c[nH]c3cc(F)ccc32)CC[N@H+]1CC[C@@H]1OCCc2cc(C(N)=O)ccc21 ZINC000026494577 563032604 /nfs/dbraw/zinc/03/26/04/563032604.db2.gz ZEJSMIRALRRUAZ-QLODZENZSA-N 1 1 435.543 4.678 1 0 IJAFMO CC[C@H](Oc1ccc2cc(Br)ccc2c1)C(=O)OC1C[C@H]2CC[C@@H](C1)[N@@H+]2C ZINC000028107777 563050711 /nfs/dbraw/zinc/05/07/11/563050711.db2.gz DLKAESHNMPTXAJ-NAVKQXHLSA-N 1 1 432.358 4.928 1 0 IJAFMO CC[N@@H+]1CCC[C@H](n2cc(S(=O)(=O)c3cc(Cl)cc(Cl)c3)c3cccnc32)C1 ZINC000028862409 563066837 /nfs/dbraw/zinc/06/68/37/563066837.db2.gz OICGVXLPTHENOI-INIZCTEOSA-N 1 1 438.380 4.833 1 0 IJAFMO CC[N@H+]1CCC[C@H](n2cc(S(=O)(=O)c3cc(Cl)cc(Cl)c3)c3cccnc32)C1 ZINC000028862409 563066838 /nfs/dbraw/zinc/06/68/38/563066838.db2.gz OICGVXLPTHENOI-INIZCTEOSA-N 1 1 438.380 4.833 1 0 IJAFMO Cc1c[nH]c2nc[nH+]c(N3CCC(C(=O)Nc4cccc(Oc5ccccc5)c4)CC3)c12 ZINC000035879352 563090234 /nfs/dbraw/zinc/09/02/34/563090234.db2.gz SLUWFPJROQKLET-UHFFFAOYSA-N 1 1 427.508 4.914 1 0 IJAFMO OCC[N@H+]1CCN([C@H]2C[C@@H](c3ccc(F)cc3)c3ccc(Cl)cc32)CC12CCCC2 ZINC000036093079 563090948 /nfs/dbraw/zinc/09/09/48/563090948.db2.gz QIFYCDNAYDWBME-UPVQGACJSA-N 1 1 428.979 4.979 1 0 IJAFMO OCCN1CC[N@@H+]([C@H]2C[C@@H](c3ccc(F)cc3)c3ccc(Cl)cc32)CC12CCCC2 ZINC000036093079 563090950 /nfs/dbraw/zinc/09/09/50/563090950.db2.gz QIFYCDNAYDWBME-UPVQGACJSA-N 1 1 428.979 4.979 1 0 IJAFMO OCCN1CC[N@H+]([C@H]2C[C@@H](c3ccc(F)cc3)c3ccc(Cl)cc32)CC12CCCC2 ZINC000036093079 563090951 /nfs/dbraw/zinc/09/09/51/563090951.db2.gz QIFYCDNAYDWBME-UPVQGACJSA-N 1 1 428.979 4.979 1 0 IJAFMO Cc1nc([C@@H]2Cc3ccccc3CN2C(=O)[C@@H]([NH3+])Cc2ccccc2)[nH]c1-c1ccccc1 ZINC000036216159 563092062 /nfs/dbraw/zinc/09/20/62/563092062.db2.gz PYZJCIQLZQUISG-DQEYMECFSA-N 1 1 436.559 4.581 1 0 IJAFMO CC1(C)[NH2+]C(C)(C)C(c2cccc(C(F)(F)F)c2)=C1c1nc2cccc(C(N)=O)c2[nH]1 ZINC000040403342 563101121 /nfs/dbraw/zinc/10/11/21/563101121.db2.gz UEGCCCVWIUOBDC-UHFFFAOYSA-N 1 1 428.458 4.752 1 0 IJAFMO CC(C)[C@H](C[N@H+]1CC[C@@](C)(c2cccc(O)c2)[C@H](C)C1)NC(=O)CCc1ccc(F)cc1 ZINC000040499292 563104155 /nfs/dbraw/zinc/10/41/55/563104155.db2.gz PGTXGSOJJNJARN-ZBKJKTKLSA-N 1 1 440.603 4.904 1 0 IJAFMO CCC[N@@H+](CCCCn1ccc2cc(F)ccc21)[C@H]1COc2c(F)ccc(C(N)=O)c2C1 ZINC000040939384 563113317 /nfs/dbraw/zinc/11/33/17/563113317.db2.gz UVAUNLUVSFGRMF-LJQANCHMSA-N 1 1 441.522 4.514 1 0 in-vitro IJAFMO Cc1cc(/C=C2\C(=O)Nc3ccc(F)cc32)c2ccccc(OCC[N@H+]3CCC[C@H]3CO)c1-2 ZINC000043204001 563119540 /nfs/dbraw/zinc/11/95/40/563119540.db2.gz ZAXCRUCBIGQULY-FVHJOOJJSA-N 1 1 446.522 4.567 1 0 IJAFMO NC(=O)C1CC[NH+](Cc2ccc(-c3ccc(-c4nc5ccc(F)cc5[nH]4)cc3)cc2)CC1 ZINC000045196375 563124576 /nfs/dbraw/zinc/12/45/76/563124576.db2.gz KSQAKWFMYBOYIH-UHFFFAOYSA-N 1 1 428.511 4.733 1 0 IJAFMO C[N@@H+](Cc1cccc(F)c1)C1CCN(c2cc(NC(=O)c3cccc(F)c3)ccn2)CC1 ZINC000045201489 563124729 /nfs/dbraw/zinc/12/47/29/563124729.db2.gz CJKRXRGCBDILIZ-UHFFFAOYSA-N 1 1 436.506 4.713 1 0 IJAFMO Cc1cc(C[N@H+]2CC[C@H](N3CC(c4ccccc4)(c4ccccc4)OC3=O)C2)ccc1O ZINC000045231193 563126224 /nfs/dbraw/zinc/12/62/24/563126224.db2.gz XOFFDHBXSNLCEF-DEOSSOPVSA-N 1 1 428.532 4.671 1 0 IJAFMO CNC(=O)[C@@H](C)[N@H+]1CC[C@@]23CCCC[C@H]2[C@@H]1Cc1ccc(OCc2cccc(F)c2)cc13 ZINC000058563811 563144564 /nfs/dbraw/zinc/14/45/64/563144564.db2.gz YMYGEOPFJNSLOI-CLHVMGEFSA-N 1 1 436.571 4.598 1 0 IJAFMO Cn1c(=O)c2sc(-c3cccc(Cl)c3)cc2nc1Oc1cccnc1C[NH+](C)C ZINC000061905399 563148304 /nfs/dbraw/zinc/14/83/04/563148304.db2.gz YEQFSFUGGNLJQQ-UHFFFAOYSA-N 1 1 426.929 4.564 3 0 IJAFMO Oc1ccc2c(c1)[C@]13CC[N@H+](Cc4ccccc4)[C@H](C2)[C@]1(O)Cc1cc2ccccc2nc1C3 ZINC000064528031 563154661 /nfs/dbraw/zinc/15/46/61/563154661.db2.gz XTDMXQAQZMTUSH-IDZRBWSNSA-N 1 1 448.566 4.539 1 0 IJAFMO Cc1ccc(C[NH2+]CC2(F)CCN(C(=O)C34CC5C[C@@](C)(C3)C[C@](C)(C5)C4)CC2)nc1 ZINC000064548640 563155514 /nfs/dbraw/zinc/15/55/14/563155514.db2.gz PCIHQJPKRHDBHB-CDRNTZKQSA-N 1 1 427.608 4.807 1 0 IJAFMO O=C(c1cccs1)[C@H]1[C@H](c2ccc(F)cc2)[C@H]2CCC[N@@H+]2[C@]12C(=O)Nc1ccccc12 ZINC000066262062 563160780 /nfs/dbraw/zinc/16/07/80/563160780.db2.gz PAOSFSJYLIWVMJ-DYZUWXGSSA-N 1 1 432.520 4.796 1 0 IJAFMO O=C(c1cccs1)[C@H]1[C@H](c2ccc(F)cc2)[C@H]2CCC[N@H+]2[C@]12C(=O)Nc1ccccc12 ZINC000066262062 563160781 /nfs/dbraw/zinc/16/07/81/563160781.db2.gz PAOSFSJYLIWVMJ-DYZUWXGSSA-N 1 1 432.520 4.796 1 0 IJAFMO C[C@@H]1CCC[N@H+]1CCc1ccc(-c2ccc(S(=O)(=O)C[C@H]3CCCCO3)cc2)cc1 ZINC000073224823 563171082 /nfs/dbraw/zinc/17/10/82/563171082.db2.gz AHDCQPKUMADGLJ-HYBUGGRVSA-N 1 1 427.610 4.723 1 0 IJAFMO O=C(O[C@@H]1CCCC[C@@H]1n1cc(C[NH+]2CCC(c3ccccc3)CC2)nn1)c1ccccc1 ZINC000082151182 563173243 /nfs/dbraw/zinc/17/32/43/563173243.db2.gz HSXSEWKZOOQTOG-IZZNHLLZSA-N 1 1 444.579 4.998 1 0 IJAFMO CCOc1ccccc1C(=O)N[C@@H]1CC[N@@H+](CCOc2ccccc2-c2ccccc2)C1 ZINC000095571984 563184631 /nfs/dbraw/zinc/18/46/31/563184631.db2.gz OEDUGORPKTWVRC-JOCHJYFZSA-N 1 1 430.548 4.635 1 0 IJAFMO O=C(c1ccco1)N1CCC[N@H+](Cc2c[nH]nc2-c2ccc(-c3ccccc3)cc2)CC1 ZINC000011935654 562979915 /nfs/dbraw/zinc/97/99/15/562979915.db2.gz LSDPXAYIFVEZKE-UHFFFAOYSA-N 1 1 426.520 4.685 3 0 IJAFMO O=C(c1ccco1)N1CCC[N@@H+](Cc2c[nH]nc2-c2ccc(-c3ccccc3)cc2)CC1 ZINC000011935654 562979916 /nfs/dbraw/zinc/97/99/16/562979916.db2.gz LSDPXAYIFVEZKE-UHFFFAOYSA-N 1 1 426.520 4.685 3 0 IJAFMO CO[C@@H](C(=O)Nc1ccnn1C1CC[NH+](Cc2ccc(Cl)s2)CC1)c1ccccc1 ZINC000012574784 562982770 /nfs/dbraw/zinc/98/27/70/562982770.db2.gz YHHWRCUVRRWXGB-OAQYLSRUSA-N 1 1 444.988 4.761 3 0 IJAFMO O=C(NCC/C=C/c1ccccc1)c1ccccc1C[N@@H+]1CCc2ccc(O)cc2CC1 ZINC000013589149 562996268 /nfs/dbraw/zinc/99/62/68/562996268.db2.gz YUYNUVNOOFKHBQ-UXBLZVDNSA-N 1 1 426.560 4.826 1 0 IJAFMO COc1ccc(SC[C@H](CC(C)C)N2CC[N@@H+](CCc3ccccc3)CCC2=O)cc1 ZINC000013661753 562999813 /nfs/dbraw/zinc/99/98/13/562999813.db2.gz OGXIEJLUFRLHBV-QHCPKHFHSA-N 1 1 440.653 4.979 3 0 IJAFMO Cc1[nH]nc2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4cccc(C(F)(F)F)c4)c3)cc12 ZINC000014961720 563016196 /nfs/dbraw/zinc/01/61/96/563016196.db2.gz YBFUTVSSQNLDCI-IBGZPJMESA-N 1 1 426.442 4.901 1 0 IJAFMO NC(=O)c1ccc2c(c1)CCO[C@@H]2CC[N@@H+]1CC=C(c2cccc3ccc(F)cc32)CC1 ZINC000026500538 563032686 /nfs/dbraw/zinc/03/26/86/563032686.db2.gz XZGSTXKWHGPPEV-AREMUKBSSA-N 1 1 430.523 4.871 1 0 IJAFMO CC[N@@H+](CCCCOCc1ccc(OC)c(OC)c1)[C@@H]1CCc2cc(OC)ccc2C1 ZINC000028766999 563064215 /nfs/dbraw/zinc/06/42/15/563064215.db2.gz XHUPUUOMSBESNX-HSZRJFAPSA-N 1 1 427.585 4.889 1 0 IJAFMO O[C@H](Cc1ccccc1)CN1CC[N@H+]2C[C@@H]1CC[C@H]2C(c1ccccc1)c1ccccc1 ZINC000029056521 563073515 /nfs/dbraw/zinc/07/35/15/563073515.db2.gz WRZZCPUVRXRVCC-IARZGTGTSA-N 1 1 426.604 4.571 1 0 in-vivo IJAFMO O[C@H](Cc1ccccc1)C[N@@H+]1CCN2C[C@@H]1CC[C@H]2C(c1ccccc1)c1ccccc1 ZINC000029056521 563073516 /nfs/dbraw/zinc/07/35/16/563073516.db2.gz WRZZCPUVRXRVCC-IARZGTGTSA-N 1 1 426.604 4.571 1 0 in-vivo IJAFMO C[NH2+]Cc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1ccc(Cl)c(Cl)c1 ZINC000029129204 563075389 /nfs/dbraw/zinc/07/53/89/563075389.db2.gz ANDYBNKRXGVQGP-UHFFFAOYSA-N 1 1 448.394 4.815 1 0 IJAFMO CC[C@@H]1C[N@@H+]2CCc3c([nH]c4cccc(OC(C)C)c43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC ZINC000029566605 563082688 /nfs/dbraw/zinc/08/26/88/563082688.db2.gz RATRMFFXHMSPAB-OQXYHWGWSA-N 1 1 426.557 4.604 1 0 IJAFMO CC[C@@H]1C[N@H+]2CCc3c([nH]c4cccc(OC(C)C)c43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC ZINC000029566605 563082689 /nfs/dbraw/zinc/08/26/89/563082689.db2.gz RATRMFFXHMSPAB-OQXYHWGWSA-N 1 1 426.557 4.604 1 0 IJAFMO CCC[N@@H+](CCCCn1ccc2c1cccc2F)[C@H]1COc2c(F)ccc(C(N)=O)c2C1 ZINC000040413149 563101993 /nfs/dbraw/zinc/10/19/93/563101993.db2.gz FZGWFYACOMWHSP-QGZVFWFLSA-N 1 1 441.522 4.514 1 0 in-vitro IJAFMO O=C1c2ccccc2CCN1CCCC[NH+]1CCN(c2cccc(Cl)c2Cl)CC1 ZINC000040918799 563111934 /nfs/dbraw/zinc/11/19/34/563111934.db2.gz GBECAOYRFRVNTA-UHFFFAOYSA-N 1 1 432.395 4.594 1 0 IJAFMO CCC[N@@H+](CCCCn1ccc2ccc(F)cc21)[C@@H]1COc2c(F)ccc(C(N)=O)c2C1 ZINC000040940281 563113464 /nfs/dbraw/zinc/11/34/64/563113464.db2.gz JDYYDLOQTJPFPM-IBGZPJMESA-N 1 1 441.522 4.514 1 0 in-vitro IJAFMO CCC[C@H](C)[NH+]1CCN([C@H]2C[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CC[C@H](O)[C@@]5(C)CC[C@@H]43)C[C@@H]2O)CC1 ZINC000040955460 563114690 /nfs/dbraw/zinc/11/46/90/563114690.db2.gz WUAKXHXKLCJIQA-PLCXGIJZSA-N 1 1 446.720 4.536 1 0 IJAFMO O=C(NCC[NH+]1CCCC1)c1ccc(-c2cccc(-c3nc4ccc(F)cc4[nH]3)c2)cc1 ZINC000045202223 563124965 /nfs/dbraw/zinc/12/49/65/563124965.db2.gz SPBGPDPJFRZHEC-UHFFFAOYSA-N 1 1 428.511 4.862 1 0 IJAFMO Nc1[nH+]cnc2c1ccn2-c1ccc(NC(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1 ZINC000045253542 563126915 /nfs/dbraw/zinc/12/69/15/563126915.db2.gz QHIIPPXFQFLLFE-UHFFFAOYSA-N 1 1 431.805 4.927 1 0 IJAFMO Nc1[nH]c2c(ccnc2-c2[nH]c(Br)c(Cc3ccccc3)c2Br)[nH+]1 ZINC000045286906 563128439 /nfs/dbraw/zinc/12/84/39/563128439.db2.gz KSFLWTASFFBCNA-UHFFFAOYSA-N 1 1 447.134 4.651 1 0 IJAFMO COc1ccccc1C[N@H+]1CC[C@@H](CNC(=O)c2cc(-c3ccc(N(C)C)cc3)cs2)C1 ZINC000045302841 563129641 /nfs/dbraw/zinc/12/96/41/563129641.db2.gz CJUPYOALKBTFMD-IBGZPJMESA-N 1 1 449.620 4.742 1 0 IJAFMO CC[N@@H+](C)[C@@H]1CCN(C(=O)c2ccc(Cn3c4ccccc4nc3-c3ccccc3)cc2)C1 ZINC000045365412 563132976 /nfs/dbraw/zinc/13/29/76/563132976.db2.gz RMWZNHNQKCWGGE-XMMPIXPASA-N 1 1 438.575 4.918 1 0 IJAFMO COC(=O)c1sc2nc(C[N@@H+](C)CC(C)C)ccc2c1NC(=O)c1ccc(C)s1 ZINC000045392716 563134185 /nfs/dbraw/zinc/13/41/85/563134185.db2.gz BVZZDIDVBBHRIW-UHFFFAOYSA-N 1 1 431.583 4.793 1 0 IJAFMO CN1c2ccc(OC(=O)NCc3ccccc3)cc2[C@]2(C)CC[N@H+](CCc3ccccc3)[C@H]12 ZINC000049035745 563136276 /nfs/dbraw/zinc/13/62/76/563136276.db2.gz GIMROWNJLOPMDK-XCZPVHLTSA-N 1 1 441.575 4.957 1 0 IJAFMO CCCc1nc(-c2ccccc2)c(CNCCC[NH+]2CCN(c3ccc(C)cc3)CC2)o1 ZINC000053230876 563141357 /nfs/dbraw/zinc/14/13/57/563141357.db2.gz GFSSNBCDADNUPC-UHFFFAOYSA-N 1 1 432.612 4.904 1 0 IJAFMO CCn1nc(C)c2c1CC[N@H+]([C@@H](C(=O)NC)c1ccccc1)[C@@H]2CCc1ccccc1C ZINC000058538196 563144116 /nfs/dbraw/zinc/14/41/16/563144116.db2.gz RNPXKOGDSZSWJN-ZEQKJWHPSA-N 1 1 430.596 4.539 1 0 IJAFMO CCn1nc(C)c2c1CC[N@@H+]([C@@H](C(=O)NC)c1ccccc1)[C@@H]2CCc1ccccc1C ZINC000058538196 563144117 /nfs/dbraw/zinc/14/41/17/563144117.db2.gz RNPXKOGDSZSWJN-ZEQKJWHPSA-N 1 1 430.596 4.539 1 0 IJAFMO CC[C@@H]1C[C@@H](C(=O)NCc2cccc(C)n2)C[N@@H+](Cc2nc(-c3ccccc3)oc2C)C1 ZINC000071334039 563162587 /nfs/dbraw/zinc/16/25/87/563162587.db2.gz DWHZRFMVWCPXSM-IFMALSPDSA-N 1 1 432.568 4.518 1 0 IJAFMO Cc1sc2ccccc2c1C(=O)N1CCC([N@H+]2CCC[C@]3(CC(C)(C)OC3=O)C2)CC1 ZINC000073139701 563168890 /nfs/dbraw/zinc/16/88/90/563168890.db2.gz DKKUDYHDGKYYJW-VWLOTQADSA-N 1 1 440.609 4.622 1 0 IJAFMO COc1ccc2[nH]c3c(c2c1)CC[N@H+](CCCC[C@@]12CCCc4cccc(c41)NC2=O)C3 ZINC000013473727 562988421 /nfs/dbraw/zinc/98/84/21/562988421.db2.gz HIERSXGFUPMUMD-HHHXNRCGSA-N 1 1 429.564 4.931 1 0 IJAFMO COc1ccc2[nH]c3c(c2c1)CC[N@@H+](CCCC[C@@]12CCCc4cccc(c41)NC2=O)C3 ZINC000013473727 562988422 /nfs/dbraw/zinc/98/84/22/562988422.db2.gz HIERSXGFUPMUMD-HHHXNRCGSA-N 1 1 429.564 4.931 1 0 IJAFMO COc1c(C(=O)NC[C@@H]2CCC[N@H+]2C2CCCC2)cc(Br)c2ccccc21 ZINC000013862874 563013175 /nfs/dbraw/zinc/01/31/75/563013175.db2.gz KRQFTVXGLAIKHZ-INIZCTEOSA-N 1 1 431.374 4.748 1 0 IJAFMO Fc1ccc(C(OCC[NH+]2CCN(CCCc3ccco3)CC2)c2ccc(F)cc2)cc1 ZINC000022938591 563026613 /nfs/dbraw/zinc/02/66/13/563026613.db2.gz HBCIRTUVEMENFI-UHFFFAOYSA-N 1 1 440.534 4.914 1 0 IJAFMO CCC[N@@H+](CCCCN1C(=O)CC2(CCCC2)CC1=O)[C@@H]1CCc2c(F)ccc(O)c2C1 ZINC000027328595 563041657 /nfs/dbraw/zinc/04/16/57/563041657.db2.gz DKBWCVGVAIKQPY-LJQANCHMSA-N 1 1 444.591 4.590 1 0 IJAFMO 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ZINC000013781330 563006640 /nfs/dbraw/zinc/00/66/40/563006640.db2.gz MTHAAFJWKDKWDN-UHFFFAOYSA-N 1 1 438.524 4.582 1 0 IJAFMO O=C1CCc2ccc(OCCCC[NH+]3CCN(c4c(Cl)cccc4Cl)CC3)cc2N1 ZINC000027731756 563046234 /nfs/dbraw/zinc/04/62/34/563046234.db2.gz WXSXFICUGLNVOM-UHFFFAOYSA-N 1 1 448.394 4.859 1 0 IJAFMO COc1cc2cccnc2c(N[C@@H](C)CCCN2C(=O)[C@H](C(C)C)[NH2+]C23CCCCC3)c1 ZINC000028521291 563056005 /nfs/dbraw/zinc/05/60/05/563056005.db2.gz QFPIRWJIBKHXNV-CVDCTZTESA-N 1 1 438.616 4.941 1 0 IJAFMO CC(C)Cc1ccc(C[N@@H+]2CC[C@@H](NS(=O)(=O)c3cc(Cl)ccc3Cl)C2)cc1 ZINC000028959595 563070649 /nfs/dbraw/zinc/07/06/49/563070649.db2.gz GQIBVADLCVTCPJ-LJQANCHMSA-N 1 1 441.424 4.745 1 0 IJAFMO CC(C)Cc1ccc(C[N@H+]2CC[C@@H](NS(=O)(=O)c3cc(Cl)ccc3Cl)C2)cc1 ZINC000028959595 563070651 /nfs/dbraw/zinc/07/06/51/563070651.db2.gz GQIBVADLCVTCPJ-LJQANCHMSA-N 1 1 441.424 4.745 1 0 IJAFMO CCC[N@@H+](CCCCn1ccc2cccc(F)c21)[C@H]1COc2c(F)ccc(C(N)=O)c2C1 ZINC000040409457 563101605 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/nfs/dbraw/zinc/13/04/85/563130485.db2.gz QWTMDVAQEPNTHI-UHFFFAOYSA-N 1 1 447.554 4.800 1 0 IJAFMO Cc1ccc(NC(=O)c2ccc(CN3CCC[N@@H+](Cc4cccc(O)c4)CC3)cc2)cc1F ZINC000045322104 563130486 /nfs/dbraw/zinc/13/04/86/563130486.db2.gz QWTMDVAQEPNTHI-UHFFFAOYSA-N 1 1 447.554 4.800 1 0 IJAFMO CCCc1nc(-c2ccccc2)c(CNCCC[NH+]2CCN(c3cccc(C)c3)CC2)o1 ZINC000053298452 563142009 /nfs/dbraw/zinc/14/20/09/563142009.db2.gz KZXRXCHIXHONCA-UHFFFAOYSA-N 1 1 432.612 4.904 1 0 IJAFMO O=C(c1cccs1)[C@H]1[C@H](c2ccc(F)cc2)[C@@H]2CCC[N@@H+]2[C@]12C(=O)Nc1ccccc12 ZINC000066262063 563160762 /nfs/dbraw/zinc/16/07/62/563160762.db2.gz PAOSFSJYLIWVMJ-XSARVHFWSA-N 1 1 432.520 4.796 1 0 IJAFMO O=C(c1cccs1)[C@H]1[C@H](c2ccc(F)cc2)[C@@H]2CCC[N@H+]2[C@]12C(=O)Nc1ccccc12 ZINC000066262063 563160763 /nfs/dbraw/zinc/16/07/63/563160763.db2.gz PAOSFSJYLIWVMJ-XSARVHFWSA-N 1 1 432.520 4.796 1 0 IJAFMO COc1ccc([C@@H]2[C@@H]3CCC[N@@H+]3[C@]3(C(=O)Nc4ccccc43)[C@H]2C(=O)c2cccs2)cc1 ZINC000066262088 563160811 /nfs/dbraw/zinc/16/08/11/563160811.db2.gz AJTNQWYDVXRPPP-IOUIBGKWSA-N 1 1 444.556 4.665 1 0 IJAFMO COc1ccc([C@@H]2[C@@H]3CCC[N@H+]3[C@]3(C(=O)Nc4ccccc43)[C@H]2C(=O)c2cccs2)cc1 ZINC000066262088 563160813 /nfs/dbraw/zinc/16/08/13/563160813.db2.gz AJTNQWYDVXRPPP-IOUIBGKWSA-N 1 1 444.556 4.665 1 0 IJAFMO Cc1cnc(Nc2ccc(C[NH+]3CCN(C)CC3)cc2)nc1Oc1ccc(F)c(Cl)c1 ZINC000084604877 563174263 /nfs/dbraw/zinc/17/42/63/563174263.db2.gz ZORVXMXEAAELIE-UHFFFAOYSA-N 1 1 441.938 4.861 1 0 IJAFMO CC[C@@H]1CCCC[N@H+]1CC(=O)N1N=C(c2cc3ccccc3oc2=O)C[C@H]1c1ccccc1 ZINC000084605245 563174273 /nfs/dbraw/zinc/17/42/73/563174273.db2.gz SIRAFHSIIDFCTL-QPPBQGQZSA-N 1 1 443.547 4.735 1 0 IJAFMO OC[C@H]1COCC[N@@H+]1CCc1ccc(Nc2nc(-c3ccc4ccccc4c3)cs2)cc1 ZINC000096274000 563196929 /nfs/dbraw/zinc/19/69/29/563196929.db2.gz FUIQSFKKMFQWDO-DEOSSOPVSA-N 1 1 445.588 4.943 1 0 IJAFMO OC[C@H]1COCC[N@H+]1CCc1ccc(Nc2nc(-c3ccc4ccccc4c3)cs2)cc1 ZINC000096274000 563196930 /nfs/dbraw/zinc/19/69/30/563196930.db2.gz 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4.681 1 0 IJAFMO CCN(CC)C(=O)c1ccc([C@H](c2cccc(OC)c2)[N@@H+]2C[C@@H](C)N(CC)C[C@@H]2C)cc1 ZINC000022939639 563026862 /nfs/dbraw/zinc/02/68/62/563026862.db2.gz WOKXXDOVJYUDJG-YZIHRLCOSA-N 1 1 437.628 4.681 1 0 IJAFMO CCN(CC)C(=O)c1ccc([C@H](c2cccc(OC)c2)[N@H+]2C[C@@H](C)N(CC)C[C@@H]2C)cc1 ZINC000022939639 563026863 /nfs/dbraw/zinc/02/68/63/563026863.db2.gz WOKXXDOVJYUDJG-YZIHRLCOSA-N 1 1 437.628 4.681 1 0 IJAFMO NC(=O)c1ccc2c(c1)CCO[C@H]2CC[N@@H+]1CC=C(c2ccc3cc(F)ccc3c2)CC1 ZINC000026491343 563032563 /nfs/dbraw/zinc/03/25/63/563032563.db2.gz OKKGMDDMZPMRPO-SANMLTNESA-N 1 1 430.523 4.871 1 0 IJAFMO CCC[N@@H+](CCCCNC(=O)c1ccc(-c2ccccc2)cc1)[C@@H]1CCc2n[nH]cc2C1 ZINC000026645984 563034497 /nfs/dbraw/zinc/03/44/97/563034497.db2.gz KHDCGMWSBNKZBB-RUZDIDTESA-N 1 1 430.596 4.856 1 0 IJAFMO CC[N@H+](Cc1ccc(-c2cc(S(=O)(=O)CC)ccc2OC)[nH]1)Cc1ccc(C)cc1 ZINC000026993200 563038776 /nfs/dbraw/zinc/03/87/76/563038776.db2.gz OKHRWBVXVXXGLN-UHFFFAOYSA-N 1 1 426.582 4.814 1 0 IJAFMO CC[N@@H+](Cc1ccc(-c2cc(S(=O)(=O)CC)ccc2OC)[nH]1)Cc1ccc(C)cc1 ZINC000026993200 563038777 /nfs/dbraw/zinc/03/87/77/563038777.db2.gz OKHRWBVXVXXGLN-UHFFFAOYSA-N 1 1 426.582 4.814 1 0 IJAFMO O=C(c1nc2ccccc2s1)[C@@H]1CCCN1C(=O)[C@@H]1CCC[N@H+]1CCCc1ccccc1 ZINC000029125361 563074278 /nfs/dbraw/zinc/07/42/78/563074278.db2.gz YXDYKNZTHFDTQX-VXKWHMMOSA-N 1 1 447.604 4.567 1 0 IJAFMO CCOC(=O)[C@H]1CCCN(c2c(C(=O)c3ccc(C)cc3)c[nH+]c3ccc(OCC)cc32)C1 ZINC000034868203 563088392 /nfs/dbraw/zinc/08/83/92/563088392.db2.gz NMXQZIBWZOKOML-FQEVSTJZSA-N 1 1 446.547 4.952 1 0 IJAFMO O=C(NCCCC[N@@H+]1CCN2c3ccccc3Cc3ccccc3[C@H]2C1)c1cccs1 ZINC000036089511 563090959 /nfs/dbraw/zinc/09/09/59/563090959.db2.gz OXKVUNLFMUWLAP-XMMPIXPASA-N 1 1 431.605 4.726 1 0 IJAFMO O=C(NCCCC[N@H+]1CCN2c3ccccc3Cc3ccccc3[C@H]2C1)c1cccs1 ZINC000036089511 563090961 /nfs/dbraw/zinc/09/09/61/563090961.db2.gz OXKVUNLFMUWLAP-XMMPIXPASA-N 1 1 431.605 4.726 1 0 IJAFMO O[C@@H](Cc1ccccc1)C[NH+]1CCN(CCCCn2c3ccccc3c3ccccc32)CC1 ZINC000040860134 563107906 /nfs/dbraw/zinc/10/79/06/563107906.db2.gz ROBMUIVVZMFXCO-VWLOTQADSA-N 1 1 441.619 4.796 1 0 IJAFMO C[N@@H+](CC1CCOCC1)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1 ZINC000043021585 563117232 /nfs/dbraw/zinc/11/72/32/563117232.db2.gz CVUXESFCUHCXHB-UHFFFAOYSA-N 1 1 436.575 4.551 1 0 IJAFMO NC(=O)C1CC[NH+](Cc2cccc(-c3cccc(-c4nc5ccc(F)cc5[nH]4)c3)c2)CC1 ZINC000045229543 563125944 /nfs/dbraw/zinc/12/59/44/563125944.db2.gz ZEJURWWDTRNWMR-UHFFFAOYSA-N 1 1 428.511 4.733 1 0 IJAFMO Cc1ccc(NC(=O)c2cccc(CN3CCC[N@@H+](Cc4cccc(O)c4)CC3)c2)cc1C ZINC000045302280 563129402 /nfs/dbraw/zinc/12/94/02/563129402.db2.gz HXPHWEJFDDRZFT-UHFFFAOYSA-N 1 1 443.591 4.969 1 0 IJAFMO Cc1ccc(NC(=O)c2cccc(C[N@@H+]3CCCN(Cc4cccc(O)c4)CC3)c2)cc1C ZINC000045302280 563129404 /nfs/dbraw/zinc/12/94/04/563129404.db2.gz HXPHWEJFDDRZFT-UHFFFAOYSA-N 1 1 443.591 4.969 1 0 IJAFMO Cc1ccc(NC(=O)c2cccc(C[N@H+]3CCCN(Cc4cccc(O)c4)CC3)c2)cc1C ZINC000045302280 563129406 /nfs/dbraw/zinc/12/94/06/563129406.db2.gz HXPHWEJFDDRZFT-UHFFFAOYSA-N 1 1 443.591 4.969 1 0 IJAFMO O=C(c1ccc(F)c(Cl)c1)N1CCC(F)(C[NH2+]Cc2cccc(-c3ccco3)n2)CC1 ZINC000052584411 563140802 /nfs/dbraw/zinc/14/08/02/563140802.db2.gz CCUGUSMEABKPDB-UHFFFAOYSA-N 1 1 445.897 4.868 1 0 IJAFMO O=S1CCC([C@@H]2[NH2+][C@@H](c3nc(-c4ccccc4)c[nH]3)Cc3c4ccccc4[nH]c32)CC1 ZINC000084671839 563175344 /nfs/dbraw/zinc/17/53/44/563175344.db2.gz DFCUYQJNXQZEGT-CIBNDCIUSA-N 1 1 430.577 4.645 1 0 IJAFMO Clc1ccc2c(c1)nc(Cn1nc3ccccc3n1)n2C[C@H]1CCC[N@H+]2CCCC[C@@H]12 ZINC000084725871 563178195 /nfs/dbraw/zinc/17/81/95/563178195.db2.gz SHWYHWFGFBJLJF-VGSWGCGISA-N 1 1 434.975 4.747 1 0 IJAFMO C[C@H]1C[C@H](c2c[nH]c3cc(F)ccc32)CC[N@H+]1CC[C@H]1OCCc2cc(C(N)=O)ccc21 ZINC000000595147 562918466 /nfs/dbraw/zinc/91/84/66/562918466.db2.gz ZEJSMIRALRRUAZ-RJYGXOMWSA-N 1 1 435.543 4.678 1 0 IJAFMO COc1ccc2[nH]c3c(c2c1)CC[N@H+](CCCC[C@]12CCCc4cccc(c41)NC2=O)C3 ZINC000013473726 562988435 /nfs/dbraw/zinc/98/84/35/562988435.db2.gz HIERSXGFUPMUMD-MHZLTWQESA-N 1 1 429.564 4.931 1 0 IJAFMO COc1ccc2[nH]c3c(c2c1)CC[N@@H+](CCCC[C@]12CCCc4cccc(c41)NC2=O)C3 ZINC000013473726 562988436 /nfs/dbraw/zinc/98/84/36/562988436.db2.gz HIERSXGFUPMUMD-MHZLTWQESA-N 1 1 429.564 4.931 1 0 IJAFMO C[N@H+]1CCC[C@@H]1Cc1c[nH]c2ccc(NS(=O)(=O)c3ccc(Cl)c(Cl)c3)cc12 ZINC000013607606 562997527 /nfs/dbraw/zinc/99/75/27/562997527.db2.gz LMRKUSRHDIWEGP-OAHLLOKOSA-N 1 1 438.380 4.912 1 0 IJAFMO CCC[N@@H+]1CCC(=O)N([C@H](CSc2ccc(Br)cc2)CC(C)C)CC1 ZINC000013830520 563011053 /nfs/dbraw/zinc/01/10/53/563011053.db2.gz DFTKBCGXQADCLI-SFHVURJKSA-N 1 1 427.452 4.900 1 0 IJAFMO O[C@H](CCN1CC[NH+](CCOC(c2ccccc2)c2ccccc2)CC1)c1cccc(F)c1 ZINC000022927606 563026140 /nfs/dbraw/zinc/02/61/40/563026140.db2.gz HSPNIXQCMSLFQK-HHHXNRCGSA-N 1 1 448.582 4.673 1 0 IJAFMO CCOC(=O)NCCCC[N@H+]1CC[C@@H]2[C@@H](C1)c1cc(F)ccc1N2c1ccc(F)cc1 ZINC000026253503 563030194 /nfs/dbraw/zinc/03/01/94/563030194.db2.gz OUIVTLSDYIXKFW-JTHBVZDNSA-N 1 1 429.511 4.801 1 0 IJAFMO CC[N@@H+](CCCCOC(=O)c1c(OC)cccc1OC)[C@H]1CCc2cc(OC)ccc2C1 ZINC000028765786 563064128 /nfs/dbraw/zinc/06/41/28/563064128.db2.gz OTVUKCWIAGWBJN-NRFANRHFSA-N 1 1 441.568 4.529 1 0 IJAFMO CCOc1ccc(-n2ncc(-c3ccc4cc(CC[N@H+]5CCC[C@H]5C)ccc4n3)c2C)nn1 ZINC000028863004 563067063 /nfs/dbraw/zinc/06/70/63/563067063.db2.gz JBAFEJCXHMAIBL-GOSISDBHSA-N 1 1 442.567 4.611 1 0 IJAFMO O=C1CC[C@](c2ccccc2)(C2CC[NH+](Cc3ccc(Cl)c(Cl)c3)CC2)C(=O)N1 ZINC000040976014 563115265 /nfs/dbraw/zinc/11/52/65/563115265.db2.gz OKHGXHAQQSEMOQ-QHCPKHFHSA-N 1 1 431.363 4.580 1 0 IJAFMO CC(C)(C)c1ccc(OCC(=O)N[C@H]2CCN(c3cc[nH+]c4cc(Cl)ccc43)C2)cc1 ZINC000045168691 563122688 /nfs/dbraw/zinc/12/26/88/563122688.db2.gz GOGAPXQYSKGQCX-IBGZPJMESA-N 1 1 437.971 4.960 1 0 IJAFMO Cc1ccc(C[N@H+](Cc2ccc(C(=O)N(C)C)cc2)Cc2ccc3c(c2)OCCO3)cc1C ZINC000045201752 563124830 /nfs/dbraw/zinc/12/48/30/563124830.db2.gz XNICYPANWGQERS-UHFFFAOYSA-N 1 1 444.575 4.979 1 0 IJAFMO COc1ccc(-c2cccc(NC(=O)c3cccs3)c2)cc1CN1CCC[N@@H+](C)CC1 ZINC000045302824 563129626 /nfs/dbraw/zinc/12/96/26/563129626.db2.gz ZGORLCSWDPVSDN-UHFFFAOYSA-N 1 1 435.593 4.814 1 0 IJAFMO COc1ccc(-c2cccc(NC(=O)c3cccs3)c2)cc1C[N@@H+]1CCCN(C)CC1 ZINC000045302824 563129627 /nfs/dbraw/zinc/12/96/27/563129627.db2.gz ZGORLCSWDPVSDN-UHFFFAOYSA-N 1 1 435.593 4.814 1 0 IJAFMO COc1ccc(-c2cccc(NC(=O)c3cccs3)c2)cc1C[N@H+]1CCCN(C)CC1 ZINC000045302824 563129628 /nfs/dbraw/zinc/12/96/28/563129628.db2.gz ZGORLCSWDPVSDN-UHFFFAOYSA-N 1 1 435.593 4.814 1 0 IJAFMO O=C1NCc2ccc3c(c21)C[C@@H]([N@@H+](CCCCc1c[nH]c2ccc(F)cc12)CC1CC1)CO3 ZINC000045335611 563131270 /nfs/dbraw/zinc/13/12/70/563131270.db2.gz UTCHHJRKMDMXSK-OAQYLSRUSA-N 1 1 447.554 4.589 1 0 IJAFMO C[NH+](C)CCOc1ccc(Nc2nc3c(-c4nc[nH]n4)cccc3c3sccc32)cc1 ZINC000084596852 563174110 /nfs/dbraw/zinc/17/41/10/563174110.db2.gz HBIPPWQOAJGLJC-UHFFFAOYSA-N 1 1 430.537 4.919 1 0 IJAFMO Cc1cnc(Nc2ccc(N3CC[NH+](C)CC3)c(F)c2)nc1-c1ccc(F)c(Cl)c1 ZINC000084619325 563174579 /nfs/dbraw/zinc/17/45/79/563174579.db2.gz UWVFEAIHJGJFDY-UHFFFAOYSA-N 1 1 429.902 4.879 1 0 IJAFMO O=C(c1ccc(-c2cccc(OCC[N@H+](CCO)C3CCCCC3)c2)cc1)N1CCCC1 ZINC000084687334 563175695 /nfs/dbraw/zinc/17/56/95/563175695.db2.gz MOTATCZWNXQAJJ-UHFFFAOYSA-N 1 1 436.596 4.595 1 0 IJAFMO Cc1ccc2[nH]c(=O)c([C@H](c3nnnn3C(C)C)[N@@H+]3CCCC4(CCCCC4)C3)cc2c1 ZINC000095580623 563187380 /nfs/dbraw/zinc/18/73/80/563187380.db2.gz ISFJSAHABZWIEI-JOCHJYFZSA-N 1 1 434.588 4.540 1 0 IJAFMO Cc1ccc2[nH]c(=O)c([C@H](c3nnnn3C(C)C)[N@H+]3CCCC4(CCCCC4)C3)cc2c1 ZINC000095580623 563187381 /nfs/dbraw/zinc/18/73/81/563187381.db2.gz ISFJSAHABZWIEI-JOCHJYFZSA-N 1 1 434.588 4.540 1 0 IJAFMO C(=C/c1ccccc1)\C[NH+]1CCN([C@@H](c2nnnn2C2CCCCC2)c2ccccc2)CC1 ZINC000095599081 563192354 /nfs/dbraw/zinc/19/23/54/563192354.db2.gz QOATVCOPJOWTEZ-UWURSXPMSA-N 1 1 442.611 4.599 3 0 IJAFMO