smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1CCc2c(Cl)cccc2N1CCC[NH+]1CCN(c2cccc([N+](=O)[O-])c2)CC1 ZINC000013803890 563008232 /nfs/dbraw/zinc/00/82/32/563008232.db2.gz BKAFXWBJWBYVIW-UHFFFAOYSA-N 1 0 428.920 3.740 1 5 IHBFRO COc1cc2c3cnc4cc5c(cc4c3n(CC[N@H+](C)C(C)C)c(=O)c2cc1OC)OCO5 ZINC000028520739 563055909 /nfs/dbraw/zinc/05/59/09/563055909.db2.gz MJFHEXDORASVHJ-UHFFFAOYSA-N 1 0 449.507 3.789 1 5 IHBFRO C[NH+]1CCN(c2cnc3cc(C(F)(F)F)cc(OCc4cccc([N+](=O)[O-])c4)c3n2)CC1 ZINC000040878508 563109555 /nfs/dbraw/zinc/10/95/55/563109555.db2.gz JJFOOFWKIJYIQQ-UHFFFAOYSA-N 1 0 447.417 3.888 1 5 IHBFRO CC[NH+](CC)CCn1nc2c3c1ccc(CNS(C)(=O)=O)c3sc1ccccc21 ZINC000000838520 562919358 /nfs/dbraw/zinc/91/93/58/562919358.db2.gz KZEGPVCGHZLSJH-UHFFFAOYSA-N 1 0 430.599 3.795 1 5 IHBFRO C[C@@H]([NH2+]C[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000026157129 563029109 /nfs/dbraw/zinc/02/91/09/563029109.db2.gz WJZVXNUMZCRQMH-WIYYLYMNSA-N 1 0 439.537 3.835 1 5 IHBFRO [NH3+]CC1CCC(CNc2nc(NCc3ccccc3Br)ncc2[N+](=O)[O-])CC1 ZINC000028898465 563068822 /nfs/dbraw/zinc/06/88/22/563068822.db2.gz VTVIUYYZONFPMX-UHFFFAOYSA-N 1 0 449.353 3.936 1 5 IHBFRO C[NH+](C)CCN1C(=O)c2ccc(I)c3cc4ccccc4c(c32)C1=O ZINC000029390477 563078924 /nfs/dbraw/zinc/07/89/24/563078924.db2.gz ZRLALQAKNCPHQL-UHFFFAOYSA-N 1 0 444.272 3.755 1 5 IHBFRO COc1cc2c(cc1OC)[C@@H](c1ccc([N+](=O)[O-])cc1)N(C(=O)C[NH+]1CCCCC1)CC2 ZINC000035034001 563088875 /nfs/dbraw/zinc/08/88/75/563088875.db2.gz XREJKRJCFOAFLA-XMMPIXPASA-N 1 0 439.512 3.572 1 5 IHBFRO Cc1cccc2c1c(=O)c1ccccc1n2C[C@@H](O)CN1CCC([NH+]2CCCCC2)CC1 ZINC000043013673 563116642 /nfs/dbraw/zinc/11/66/42/563116642.db2.gz JMHJWVHZQBPELZ-QFIPXVFZSA-N 1 0 433.596 3.774 1 5 IHBFRO COC(=O)[C@H]1C(C)=NC(C)=C(C(=O)OCC[N+](C)(C)C)[C@H]1c1ccccc1C(F)(F)F ZINC000169714253 717157009 /nfs/dbraw/zinc/15/70/09/717157009.db2.gz DYVFBYADFNZFNY-HKUYNNGSSA-N 1 0 441.470 3.576 1 5 IHBFRO O=C1C[C@@H]2OCC=C3C[N@@+]4(Cc5ccccc5)CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@@H]64 ZINC000253644136 717166689 /nfs/dbraw/zinc/16/66/89/717166689.db2.gz GUZRLBNFMNLPRF-ZNMPXEMHSA-N 1 0 425.552 3.808 1 5 IHBFRO COc1cc2c3cnc4cc5c(cc4c3n([C@H](C)C[NH+](C)C)c(=O)c2cc1OC)OCO5 ZINC000013649114 562998834 /nfs/dbraw/zinc/99/88/34/562998834.db2.gz XYJIKVISVUAHKR-CYBMUJFWSA-N 1 0 435.480 3.571 1 5 IHBFRO COc1cc2c(cc1OC)[C@H](c1ccc([N+](=O)[O-])cc1)N(C(=O)C[NH+]1CCCCC1)CC2 ZINC000035033999 563088860 /nfs/dbraw/zinc/08/88/60/563088860.db2.gz XREJKRJCFOAFLA-DEOSSOPVSA-N 1 0 439.512 3.572 1 5 IHBFRO O=C(NCC[NH2+]CCO)c1cc2c3ccccc3[nH]c2c2cc(Br)ccc12 ZINC000073141008 563168962 /nfs/dbraw/zinc/16/89/62/563168962.db2.gz YIGHFFGGPHQICB-UHFFFAOYSA-N 1 0 426.314 3.549 1 5 IHBFRO CC[N@H+](CCCCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)Cc1ccccc1OC ZINC000001551096 562922828 /nfs/dbraw/zinc/92/28/28/562922828.db2.gz CQWVMEMMHNXWPV-UHFFFAOYSA-N 1 0 425.485 3.892 1 5 IHBFRO CC[N@H+](CCCCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)Cc1ccc(OC)cc1 ZINC000013738598 563002840 /nfs/dbraw/zinc/00/28/40/563002840.db2.gz RYAABZGBRXWWNM-UHFFFAOYSA-N 1 0 425.485 3.892 1 5 IHBFRO O=C(NCCC1CC[NH+](C[C@H]2COc3ccccc3O2)CC1)Nc1ccc([N+](=O)[O-])cc1 ZINC000013813656 563009140 /nfs/dbraw/zinc/00/91/40/563009140.db2.gz QZJARKYJDRPUEY-FQEVSTJZSA-N 1 0 440.500 3.658 1 5 IHBFRO C[NH+]1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4ccccc4[N+](=O)[O-])c3n2)CC1 ZINC000040863351 563108465 /nfs/dbraw/zinc/10/84/65/563108465.db2.gz PZFVMYNIJWGHAE-UHFFFAOYSA-N 1 0 446.433 3.921 1 5 IHBFRO COc1c(OCCF)cccc1[C@H](O)C1CC[NH+](CCc2ccc([N+](=O)[O-])cc2)CC1 ZINC000040917473 563111529 /nfs/dbraw/zinc/11/15/29/563111529.db2.gz CFYAUZPZSBAQNA-JOCHJYFZSA-N 1 0 432.492 3.940 1 5 IHBFRO C[N+]1(Cc2cccc(-c3cccc(CNC(=O)c4ccc5c(c4)OCO5)c3)c2)CCNCC1 ZINC000040955919 563114674 /nfs/dbraw/zinc/11/46/74/563114674.db2.gz HHDQGEZFNNCRTR-UHFFFAOYSA-O 1 0 444.555 3.562 1 5 IHBFRO C[N@H+](CCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)CCc1cccc2ccccc21 ZINC000040393687 563100273 /nfs/dbraw/zinc/10/02/73/563100273.db2.gz WMAHWCXOZKUBEG-UHFFFAOYSA-N 1 0 446.551 3.961 1 5 IHBFRO O=C1C[C@@H]2OCC=C3C[N@@+]4(CCc5ccccc5)CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@@H]64 ZINC000253645667 717166592 /nfs/dbraw/zinc/16/65/92/717166592.db2.gz MEEUXKNSJKLXLV-FERLZYMJSA-N 1 0 439.579 3.850 1 5 IHBFRO COc1c(OCCF)cccc1[C@@H](O)C1CC[NH+](CCc2ccc([N+](=O)[O-])cc2)CC1 ZINC000040917475 563111497 /nfs/dbraw/zinc/11/14/97/563111497.db2.gz CFYAUZPZSBAQNA-QFIPXVFZSA-N 1 0 432.492 3.940 1 5 IHBFRO CC[NH+](CC)CCn1c(=O)c2cc(OC)c(OC)cc2c2cnc3cc4c(cc3c21)OCO4 ZINC000028103722 563050712 /nfs/dbraw/zinc/05/07/12/563050712.db2.gz LJDHPGBKAIDRDH-UHFFFAOYSA-N 1 0 449.507 3.791 1 5 IHBFRO C[N@H+](Cc1ccc([N+](=O)[O-])cc1)C[C@@](O)(Cn1cncn1)c1ccc(Cl)cc1Cl ZINC000029040360 563072004 /nfs/dbraw/zinc/07/20/04/563072004.db2.gz FIKDRAWYYRUNBG-LJQANCHMSA-N 1 0 436.299 3.513 1 5 IHBFRO COC(=O)[C@@H]1C(C)=NC(C)=C(C(=O)OCC[N+](C)(C)C)[C@@H]1c1ccccc1C(F)(F)F ZINC000169714250 717156907 /nfs/dbraw/zinc/15/69/07/717156907.db2.gz DYVFBYADFNZFNY-IEBWSBKVSA-N 1 0 441.470 3.576 1 5 IHBFRO COc1cc2c(C(=O)NCC[NH+](C)C)cc3c(cnc4cc5c(cc43)OCO5)c2cc1OC ZINC000003950276 562939770 /nfs/dbraw/zinc/93/97/70/562939770.db2.gz BGQFBCJQRHIJLC-UHFFFAOYSA-N 1 0 447.491 3.579 1 5 IHBFRO COc1cc2cc(C(=O)NCC[NH+](C)C)c3c(cnc4cc5c(cc43)OCO5)c2cc1OC ZINC000003950279 562939789 /nfs/dbraw/zinc/93/97/89/562939789.db2.gz BYTUETJSWCTJIJ-UHFFFAOYSA-N 1 0 447.491 3.579 1 5 IHBFRO C[C@H]([NH2+]C[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000026157151 563029129 /nfs/dbraw/zinc/02/91/29/563029129.db2.gz WJZVXNUMZCRQMH-RXVVDRJESA-N 1 0 439.537 3.835 1 5 IHBFRO COc1cc(Cn2c3ccccc3c(=O)c3cc(NC(=O)[C@@H](C)[NH3+])ccc32)cc(OC)c1 ZINC000064527720 563154685 /nfs/dbraw/zinc/15/46/85/563154685.db2.gz BWFYMHOJKVRUJO-OAHLLOKOSA-N 1 0 431.492 3.506 1 5 IHBFRO O=C1C[C@@H]2OCC=C3C[N+]4(CCc5ccccc5)CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@@H]64 ZINC000027518191 717114590 /nfs/dbraw/zinc/11/45/90/717114590.db2.gz MEEUXKNSJKLXLV-ITALTHNESA-N 1 0 439.579 3.850 1 5 IHBFRO CC[NH+](CC)CCn1nc2c3c1ccc(CNS(C)(=O)=O)c3sc1ccc(O)cc21 ZINC000000838525 562919302 /nfs/dbraw/zinc/91/93/02/562919302.db2.gz YUCCODJQSSRSHK-UHFFFAOYSA-N 1 0 446.598 3.501 1 5 IHBFRO Cc1c2c(cc3c1ccnc3C(=O)NCC[NH+](C)C)c1cc(OC(=O)N(C)C)ccc1n2C ZINC000026288531 563030842 /nfs/dbraw/zinc/03/08/42/563030842.db2.gz OIIKVHKEQLHQAT-UHFFFAOYSA-N 1 0 447.539 3.540 1 5 IHBFRO Cn1c2ccccc2c2c3c(c4c5ccccc5n(C[C@H](O)C[NH+](C)C)c4c21)CNC3=O ZINC000001540644 562922648 /nfs/dbraw/zinc/92/26/48/562922648.db2.gz VKOHANATKXXKCN-OAHLLOKOSA-N 1 0 426.520 3.605 1 5 IHBFRO O=[N+]([O-])c1cc2c(cc1N1CCC[NH2+]CC1)ncnc2NCCc1ccc(Cl)cc1 ZINC000027634313 563044815 /nfs/dbraw/zinc/04/48/15/563044815.db2.gz IMCYKTQPMMPDMI-UHFFFAOYSA-N 1 0 426.908 3.646 1 5 IHBFRO CN(C(=O)COc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)[C@@H]1CCCC[C@H]1[NH+]1CCCC1 ZINC000027899120 563048262 /nfs/dbraw/zinc/04/82/62/563048262.db2.gz QHFMXDHHBZOTRU-QZTJIDSGSA-N 1 0 429.439 3.858 1 5 IHBFRO Cc1cc(OCCNc2cc[nH+]cc2)cc(OS(=O)(=O)c2ccccc2[N+](=O)[O-])c1 ZINC000013494020 562990992 /nfs/dbraw/zinc/99/09/92/562990992.db2.gz UVESJXRHRDBPBC-UHFFFAOYSA-N 1 0 429.454 3.557 1 5 IHBFRO NC(=[NH2+])c1ccc2[nH]c(-c3cc(-c4nn[nH]n4)cc(-c4cccc([N+](=O)[O-])c4)c3O)cc2c1 ZINC000026379789 563031353 /nfs/dbraw/zinc/03/13/53/563031353.db2.gz VNWYCSZZOWCQRV-UHFFFAOYSA-N 1 0 440.423 3.580 1 5 IHBFRO NC(=[NH2+])c1ccc(-c2[nH]c3cc(C(N)=[NH2+])ccc3c2Cc2cc([N+](=O)[O-])ccc2[O-])cc1 ZINC000027442453 563042451 /nfs/dbraw/zinc/04/24/51/563042451.db2.gz XCARYEFOJXGZPB-UHFFFAOYSA-N 1 0 428.452 3.608 1 5 IHBFRO CC[NH+](CC)CCn1c2cc(OC)c(OC)cc2c2cnc3cc4c(cc3c2c1=O)OCO4 ZINC000028396163 563054580 /nfs/dbraw/zinc/05/45/80/563054580.db2.gz AKWKSMIGDMSRNA-UHFFFAOYSA-N 1 0 449.507 3.791 1 5 IHBFRO COc1cc2c3cnc4cc5c(cc4c3n(CC[NH2+]C(C)(C)C)c(=O)c2cc1OC)OCO5 ZINC000028521650 563056010 /nfs/dbraw/zinc/05/60/10/563056010.db2.gz NMPAWLAPMZAWFZ-UHFFFAOYSA-N 1 0 449.507 3.837 1 5 IHBFRO CC[NH+](CC)CCn1[nH]c2c3c1c([N+](=O)[O-])cc([N+](=O)[O-])c3nc1ccc(OC)cc21 ZINC000027104803 563039802 /nfs/dbraw/zinc/03/98/02/563039802.db2.gz UHVKPRMCAAIQOZ-UHFFFAOYSA-N 1 0 426.433 3.838 1 5 IHBFRO C[NH+]1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4ccc([N+](=O)[O-])cc4)c3n2)CC1 ZINC000040878505 563109601 /nfs/dbraw/zinc/10/96/01/563109601.db2.gz IGRZKHDBESHLNL-UHFFFAOYSA-N 1 0 446.433 3.921 1 5 IHBFRO O=C(NC(=S)NCCC1CC[NH+](Cc2ccccc2)CC1)c1cccc([N+](=O)[O-])c1 ZINC000000598307 562918534 /nfs/dbraw/zinc/91/85/34/562918534.db2.gz VKKXYSVCNJZTJH-UHFFFAOYSA-N 1 0 426.542 3.501 1 5 IHBFRO Cn1cc(C2=C(c3cn(CCC[N+](C)(C)C)c4ccccc34)C(=O)NC2=O)c2ccccc21 ZINC000013451591 562987416 /nfs/dbraw/zinc/98/74/16/562987416.db2.gz AOJGRFPNHCPECH-UHFFFAOYSA-O 1 0 441.555 3.797 1 5 IHBFRO CCC(=O)Nc1ccc(C(=O)N2CCC([N@H+](C)CCc3ccccc3)CC2)c([N+](=O)[O-])c1 ZINC000026818416 563036853 /nfs/dbraw/zinc/03/68/53/563036853.db2.gz UAXWTOZTCXIQBN-UHFFFAOYSA-N 1 0 438.528 3.722 1 5 IHBFRO Cc1cccc2c1c(=O)c1ccccc1n2C[C@H](O)CN1CCC([NH+]2CCCCC2)CC1 ZINC000043013671 563116654 /nfs/dbraw/zinc/11/66/54/563116654.db2.gz JMHJWVHZQBPELZ-JOCHJYFZSA-N 1 0 433.596 3.774 1 5 IHBFRO COc1cc(Cn2c3ccccc3c(=O)c3cc(NC(=O)CCC[NH3+])ccc32)cc(OC)c1 ZINC000064528057 563154789 /nfs/dbraw/zinc/15/47/89/563154789.db2.gz OGSYTPOJRULUCZ-UHFFFAOYSA-N 1 0 445.519 3.898 1 5 IHBFRO C[NH+](C)CCn1c(=O)c2c3c4cc(O)ccc4[nH]c3c3oc4ccccc4oc3c2c1=O ZINC000033964996 563085061 /nfs/dbraw/zinc/08/50/61/563085061.db2.gz INLHJEQPNIOJHH-UHFFFAOYSA-N 1 0 429.432 3.756 1 5 IHBFRO CC[NH+](CC)CCNS(=O)(=O)c1ccc(Oc2c(Cl)cccc2[N+](=O)[O-])cc1 ZINC000095921236 563195065 /nfs/dbraw/zinc/19/50/65/563195065.db2.gz NBPRMWUQGSKNES-UHFFFAOYSA-N 1 0 427.910 3.661 1 5 in-vitro IHBFRO Cc1cccc2cc3c(nc12)c(C(=O)NCC[NH+](C)C)cn([C@@H](C)c1ccccc1)c3=O ZINC000026002052 563028218 /nfs/dbraw/zinc/02/82/18/563028218.db2.gz IIWDDOTVDNHXSV-SFHVURJKSA-N 1 0 428.536 3.759 1 5 IHBFRO O=C(N[n+]1ccccc1C1=CC(CF)(CF)Oc2ccc([N+](=O)[O-])cc21)c1ccccc1 ZINC000026733614 563036006 /nfs/dbraw/zinc/03/60/06/563036006.db2.gz SVJHLCJVHXZAQK-UHFFFAOYSA-O 1 0 438.410 3.768 1 5 IHBFRO C[N@H+](Cc1ccc([N+](=O)[O-])cc1)C[C@](O)(Cn1cncn1)c1ccc(Cl)cc1Cl ZINC000029040362 563071980 /nfs/dbraw/zinc/07/19/80/563071980.db2.gz FIKDRAWYYRUNBG-IBGZPJMESA-N 1 0 436.299 3.513 1 5 IHBFRO O=c1[nH]c2ccccc2n1C1CC[NH+](C2CCN(Cc3ccccc3[N+](=O)[O-])CC2)CC1 ZINC000040918517 563111886 /nfs/dbraw/zinc/11/18/86/563111886.db2.gz RCRAYIPXTHUIJR-UHFFFAOYSA-N 1 0 435.528 3.539 1 5 IHBFRO C[N+]1(C)CCCC[C@H]1CNC(=O)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F ZINC000163220174 717154623 /nfs/dbraw/zinc/15/46/23/717154623.db2.gz KJKVZHYGNALYAZ-ZDUSSCGKSA-O 1 0 443.408 3.928 1 5 IHBFRO O=C1C[C@@H]2OCC=C3C[N@+]4(CCc5ccccc5)CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@@H]64 ZINC000253645671 717166731 /nfs/dbraw/zinc/16/67/31/717166731.db2.gz MEEUXKNSJKLXLV-ZIOPIRAYSA-N 1 0 439.579 3.850 1 5 IHBFRO CC[N@H+](CCCCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)Cc1cccc(OC)c1 ZINC000001551098 562922845 /nfs/dbraw/zinc/92/28/45/562922845.db2.gz VCBJKAQWKYWNIC-UHFFFAOYSA-N 1 0 425.485 3.892 1 5 IHBFRO [NH3+][C@H](COc1cncc(-c2cc3c[nH]nc3cc2[N+](=O)[O-])c1)Cc1c[nH]c2ccccc12 ZINC000014962164 563016178 /nfs/dbraw/zinc/01/61/78/563016178.db2.gz UUZCIFFMEXAOMZ-KRWDZBQOSA-N 1 0 428.452 3.963 1 5 IHBFRO COc1cc2c3cnc4cc5c(cc4c3n(CC[NH+]3CCCC3)c(=O)c2cc1OC)OCO5 ZINC000028521562 563056013 /nfs/dbraw/zinc/05/60/13/563056013.db2.gz RWSTWBVRUZUAHJ-UHFFFAOYSA-N 1 0 447.491 3.545 1 5 IHBFRO COc1cc2c(cc1OC)[C@@H](c1cccc([N+](=O)[O-])c1)N(C(=O)C[NH+]1CCCCC1)CC2 ZINC000035034044 563089033 /nfs/dbraw/zinc/08/90/33/563089033.db2.gz VHBBZNDIEFVETG-XMMPIXPASA-N 1 0 439.512 3.572 1 5 IHBFRO COc1cc2c(cc1OC)S[C@H](C(=O)CC1(O)CC[N+](C)(Cc3ccccc3)CC1)C2 ZINC000038151247 563096617 /nfs/dbraw/zinc/09/66/17/563096617.db2.gz OFQUUTKEKIIUJE-IHSPPPAMSA-N 1 0 442.601 3.852 1 5 IHBFRO C[NH+]1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc([N+](=O)[O-])c4)c3n2)CC1 ZINC000040393194 563100144 /nfs/dbraw/zinc/10/01/44/563100144.db2.gz TUTMGFOSDQPABL-UHFFFAOYSA-N 1 0 446.433 3.921 1 5 IHBFRO O=c1c2cnc3ccccc3c2ncn1CCC[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000072106295 563163096 /nfs/dbraw/zinc/16/30/96/563163096.db2.gz HTJCHPOVCTVQAZ-UHFFFAOYSA-N 1 0 433.943 3.810 1 5 IHBFRO COc1cc2c(cc1OC)S[C@@H](C(=O)CC1(O)CC[N+](C)(Cc3ccccc3)CC1)C2 ZINC000038151248 563096642 /nfs/dbraw/zinc/09/66/42/563096642.db2.gz OFQUUTKEKIIUJE-JDSVYEKJSA-N 1 0 442.601 3.852 1 5 IHBFRO C[N@H+](CCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)CCc1ccc2ccccc2c1 ZINC000040861906 563108232 /nfs/dbraw/zinc/10/82/32/563108232.db2.gz AHFRNOMKDNFCHT-UHFFFAOYSA-N 1 0 446.551 3.961 1 5 IHBFRO O=[N+]([O-])c1ccc2c(c1)c(OCc1ccccc1)nn2CCOCC[NH+]1CCSCC1 ZINC000066251576 563160016 /nfs/dbraw/zinc/16/00/16/563160016.db2.gz NXWLZDOTTFHALU-UHFFFAOYSA-N 1 0 442.541 3.589 1 5 IHBFRO C[C@H]([NH2+]C[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000026157139 563029152 /nfs/dbraw/zinc/02/91/52/563029152.db2.gz WJZVXNUMZCRQMH-GHTZIAJQSA-N 1 0 439.537 3.835 1 5 IHBFRO Cc1cc2nc3ccc(C(=O)NCCCCCC[n+]4ccccc4)cn3c(=O)c2cc1C ZINC000027525450 563043214 /nfs/dbraw/zinc/04/32/14/563043214.db2.gz KYXBRCLEDQAIJS-UHFFFAOYSA-O 1 0 429.544 3.742 1 5 IHBFRO COC(=O)[C@@H]1C(C)=NC(C)=C(C(=O)OCC[N+](C)(C)C)[C@H]1c1ccccc1C(F)(F)F ZINC000169714252 717157233 /nfs/dbraw/zinc/15/72/33/717157233.db2.gz DYVFBYADFNZFNY-MJGOQNOKSA-N 1 0 441.470 3.576 1 5 IHBFRO COc1cc2c3cnc4cc5c(cc4c3n([C@@H](C)C[NH+](C)C)c(=O)c2cc1OC)OCO5 ZINC000013649112 562998830 /nfs/dbraw/zinc/99/88/30/562998830.db2.gz XYJIKVISVUAHKR-ZDUSSCGKSA-N 1 0 435.480 3.571 1 5 IHBFRO Cc1ccc2c(c1)ncc1c(=O)n(CCC[NH+]3CCN(c4ccc(F)cc4)CC3)cnc21 ZINC000072108598 563163167 /nfs/dbraw/zinc/16/31/67/563163167.db2.gz FBHOQBOSOGXASZ-UHFFFAOYSA-N 1 0 431.515 3.605 1 5 IHBFRO C[C@@H]([NH2+]C[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000026157143 563029148 /nfs/dbraw/zinc/02/91/48/563029148.db2.gz WJZVXNUMZCRQMH-NQIIRXRSSA-N 1 0 439.537 3.835 1 5 IHBFRO O=C1c2c3c4ccc(O)cc4[nH]c3c3cc4ccccc4cc3c2C(=O)N1CC[NH2+]CCO ZINC000028523221 563056194 /nfs/dbraw/zinc/05/61/94/563056194.db2.gz NDVZIISZHISKAY-UHFFFAOYSA-N 1 0 439.471 3.511 1 5 IHBFRO Cc1ccc2c(c1)ncc1c(=O)n(CCCC[NH+]3CCN(c4ccc(F)cc4)CC3)cnc21 ZINC000072106599 563163083 /nfs/dbraw/zinc/16/30/83/563163083.db2.gz MTOJNCGXSBCHQT-UHFFFAOYSA-N 1 0 445.542 3.995 1 5 IHBFRO CCCC[N@H+](Cc1ccc([N+](=O)[O-])cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000040917740 563111556 /nfs/dbraw/zinc/11/15/56/563111556.db2.gz SOYOYZLBGQMLBA-JOCHJYFZSA-N 1 0 445.470 3.655 1 5 IHBFRO O=C1C[C@@H]2OCC=C3C[N@+]4(Cc5ccccc5)CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@@H]64 ZINC000253644135 717166739 /nfs/dbraw/zinc/16/67/39/717166739.db2.gz GUZRLBNFMNLPRF-VRJZGZEMSA-N 1 0 425.552 3.808 1 5 IHBFRO C[NH+](C)CCN1C(=O)c2cccc3cc4c(I)cccc4c(c32)C1=O ZINC000027555249 563043725 /nfs/dbraw/zinc/04/37/25/563043725.db2.gz PMUMPMKPRNWOAG-UHFFFAOYSA-N 1 0 444.272 3.755 1 5 IHBFRO C[NH+](C)CCn1c(=O)c2c3c4ccc(O)cc4[nH]c3c3oc4ccccc4oc3c2c1=O ZINC000038654876 563098046 /nfs/dbraw/zinc/09/80/46/563098046.db2.gz JBCFWJIRALRSCK-UHFFFAOYSA-N 1 0 429.432 3.756 1 5 IHBFRO C[NH+]1CCN(c2nc3ccc(Cl)cc3c(NCCc3ccc([N+](=O)[O-])cc3)n2)CC1 ZINC000045335658 563131393 /nfs/dbraw/zinc/13/13/93/563131393.db2.gz NIVXGELVJXSEMX-UHFFFAOYSA-N 1 0 426.908 3.598 1 5 IHBFRO O=c1c2cnc3ccccc3c2ncn1CCC[NH+]1CCN(c2ccc(Cl)cc2)CC1 ZINC000072106386 563163085 /nfs/dbraw/zinc/16/30/85/563163085.db2.gz ZJXYDEOPAIESET-UHFFFAOYSA-N 1 0 433.943 3.810 1 5 IHBFRO C[NH+](C)CCCOc1c(Br)cc(CC[N+](C)(C)[O-])cc1Br ZINC000169352654 717156198 /nfs/dbraw/zinc/15/61/98/717156198.db2.gz PIDQPQWGMXXEHS-UHFFFAOYSA-N 1 0 425.185 3.550 1 5 IHBFRO COC(=O)[C@H]1C(C)=NC(C)=C(C(=O)OCC[N+](C)(C)C)[C@@H]1c1ccccc1C(F)(F)F ZINC000169714251 717157172 /nfs/dbraw/zinc/15/71/72/717157172.db2.gz DYVFBYADFNZFNY-PKOBYXMFSA-N 1 0 441.470 3.576 1 5 IHBFRO Cn1c2ccccc2c2c3c(c4c5ccccc5n(C[C@@H](O)C[NH+](C)C)c4c21)CNC3=O ZINC000013906156 563013976 /nfs/dbraw/zinc/01/39/76/563013976.db2.gz VKOHANATKXXKCN-HNNXBMFYSA-N 1 0 426.520 3.605 1 5 IHBFRO C[NH+](C)Cc1ccc2c(c1)c1c3c(c4c5ccccc5n5c4c1n2C[C@H](CO)C5)C(=O)NC3 ZINC000028819521 563065111 /nfs/dbraw/zinc/06/51/11/563065111.db2.gz LNKBUEXIEXKLAG-MRXNPFEDSA-N 1 0 438.531 3.830 1 5 IHBFRO COc1cc2c(cc1OC)[C@H](c1cccc([N+](=O)[O-])c1)N(C(=O)C[NH+]1CCCCC1)CC2 ZINC000035034042 563089001 /nfs/dbraw/zinc/08/90/01/563089001.db2.gz VHBBZNDIEFVETG-DEOSSOPVSA-N 1 0 439.512 3.572 1 5 IHBFRO Cc1ccccc1N1CC[NH+](CCCCn2cnc3c4ccccc4ncc3c2=O)CC1 ZINC000072104739 563162874 /nfs/dbraw/zinc/16/28/74/563162874.db2.gz IFQAXRQUGROGQJ-UHFFFAOYSA-N 1 0 427.552 3.856 1 5 IHBFRO O=C(NC(=S)NCCC1CC[NH+](Cc2ccccc2)CC1)c1ccccc1[N+](=O)[O-] ZINC000013734728 563002256 /nfs/dbraw/zinc/00/22/56/563002256.db2.gz PGOGBFGIWKCJQA-UHFFFAOYSA-N 1 0 426.542 3.501 1 5 IHBFRO Cc1cc2c(cc1C)[n+](=O)c1cc(C(=O)N3CCN(c4ccccc4)CC3)c(C)cc1n2O ZINC000027216770 563041106 /nfs/dbraw/zinc/04/11/06/563041106.db2.gz BFOKMDLECGIHEI-UHFFFAOYSA-N 1 0 443.527 3.834 1 5 IHBFRO O=C1c2c3c4cc(O)ccc4[nH]c3c3cc4ccccc4cc3c2C(=O)N1CC[NH2+]CCO ZINC000028522951 563056212 /nfs/dbraw/zinc/05/62/12/563056212.db2.gz DOYQOZPTFDKYFA-UHFFFAOYSA-N 1 0 439.471 3.511 1 5 IHBFRO C[NH+](C)Cc1ccc2c(c1)c1c3c(c4c5ccccc5n5c4c1n2C[C@@H](CO)C5)C(=O)NC3 ZINC000028819519 563065130 /nfs/dbraw/zinc/06/51/30/563065130.db2.gz LNKBUEXIEXKLAG-INIZCTEOSA-N 1 0 438.531 3.830 1 5 IHBFRO COc1cc2c(C[NH2+]CCN(C)C)cc3c(cnc4cc5c(cc43)OCO5)c2cc1OC ZINC000040429177 563103142 /nfs/dbraw/zinc/10/31/42/563103142.db2.gz XQJTZUMWYCPFAL-UHFFFAOYSA-N 1 0 433.508 3.938 1 5 IHBFRO C[N+]1(C)CCCC[C@@H]1CNC(=O)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F ZINC000163220064 717154668 /nfs/dbraw/zinc/15/46/68/717154668.db2.gz KJKVZHYGNALYAZ-CYBMUJFWSA-O 1 0 443.408 3.928 1 5 IHBFRO CC[NH+]1CCN(c2cc(C)c3cc(NC(=O)c4ccc(OC)c([N+](=O)[O-])c4)ccc3n2)CC1 ZINC000020108612 563023659 /nfs/dbraw/zinc/02/36/59/563023659.db2.gz OAMLKUVWDTUDJX-UHFFFAOYSA-N 1 0 449.511 3.854 1 5 IHBFRO C[NH+](C)CCCCCCCCCCCC(=O)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000040401693 563100947 /nfs/dbraw/zinc/10/09/47/563100947.db2.gz XXIDLBHGCBHNCF-FYYLOGMGSA-N 1 0 437.581 3.568 1 5 IHBFRO O=C(CC[n+]1ccccc1)Nc1ccc2nc3c4[nH]c5ccccc5c4ccn3c(=O)c2c1 ZINC000096258328 563196525 /nfs/dbraw/zinc/19/65/25/563196525.db2.gz ABHCTTFWVASZNF-UHFFFAOYSA-O 1 0 434.479 3.799 1 5 IHBFRO CCCC[N@H+](Cc1ccc([N+](=O)[O-])cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000040917741 563111577 /nfs/dbraw/zinc/11/15/77/563111577.db2.gz SOYOYZLBGQMLBA-QFIPXVFZSA-N 1 0 445.470 3.655 1 5 IHBFRO COc1cc(Cn2c3ccccc3c(=O)c3cc(NC(=O)[C@H](C)[NH3+])ccc32)cc(OC)c1 ZINC000064527717 563154687 /nfs/dbraw/zinc/15/46/87/563154687.db2.gz BWFYMHOJKVRUJO-HNNXBMFYSA-N 1 0 431.492 3.506 1 5 IHBFRO O=C(NCCCC[NH+]1CCN(c2nsc3ccccc32)CC1)c1ccccc1[N+](=O)[O-] ZINC000013747132 563004161 /nfs/dbraw/zinc/00/41/61/563004161.db2.gz GMFZHSHZWZQXBX-UHFFFAOYSA-N 1 0 439.541 3.537 1 5 IHBFRO CNC(=O)Oc1cccc(C[N@H+](C)CCCOc2ccc3c(c2)oc2ncccc2c3=O)c1 ZINC000013781327 563006615 /nfs/dbraw/zinc/00/66/15/563006615.db2.gz NTBGNSLILYZHOK-UHFFFAOYSA-N 1 0 447.491 3.960 1 5 IHBFRO COc1cc(Cn2c3ccccc3c(=O)c3cc(NC(=O)CC[NH3+])ccc32)cc(OC)c1 ZINC000064528056 563154796 /nfs/dbraw/zinc/15/47/96/563154796.db2.gz BLANGKXWNFIVEJ-UHFFFAOYSA-N 1 0 431.492 3.508 1 5 IHBFRO CC[NH+]1CCN(c2cc(C)c3cc(NC(=O)c4ccc(F)c([N+](=O)[O-])c4)ccc3n2)CC1 ZINC000020108683 563023688 /nfs/dbraw/zinc/02/36/88/563023688.db2.gz PZAQNIZIKBEVSF-UHFFFAOYSA-N 1 0 437.475 3.985 1 5 IHBFRO O=C(CC[NH+]1CCCC1)Nc1ccc2nc3c4[nH]c5ccccc5c4ccn3c(=O)c2c1 ZINC000096258320 563196578 /nfs/dbraw/zinc/19/65/78/563196578.db2.gz YYWCCCDEKZFMBZ-UHFFFAOYSA-N 1 0 425.492 3.907 1 5 IHBFRO O=C1C[C@@H]2OCC=C3C[N+]4(Cc5ccccc5)CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@@H]64 ZINC000040496766 717127280 /nfs/dbraw/zinc/12/72/80/717127280.db2.gz GUZRLBNFMNLPRF-OPZGMFQTSA-N 1 0 425.552 3.808 1 5 IHBFRO CCOC(=O)Oc1ccc2c(c1)c(=O)c1c3c(ccc1NCCC[NH+](CC)CC)nnn32 ZINC000005582495 562944275 /nfs/dbraw/zinc/94/42/75/562944275.db2.gz FPCMHWRXGBEQPP-UHFFFAOYSA-N 1 0 437.500 3.513 1 5 IHBFRO O=C(NCCC1CC[NH+](C[C@@H]2COc3ccccc3O2)CC1)Nc1ccc([N+](=O)[O-])cc1 ZINC000013813652 563009074 /nfs/dbraw/zinc/00/90/74/563009074.db2.gz QZJARKYJDRPUEY-HXUWFJFHSA-N 1 0 440.500 3.658 1 5 IHBFRO C[NH+](C)CCN1C(=O)c2cccc3c4oc(-c5ccc([N+](=O)[O-])cc5)nc4cc(c32)C1=O ZINC000095589488 563189742 /nfs/dbraw/zinc/18/97/42/563189742.db2.gz HDJBCTYAVVYNJY-UHFFFAOYSA-N 1 0 430.420 3.714 1 5 IHBFRO