smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1nccn1C[C@H]1CCCN1CC(=O)N(C)Cc1ccc(N(C)C)cc1 ZINC000178316815 546774312 /nfs/dbraw/zinc/77/43/12/546774312.db2.gz XIPIBKWFZPNZHA-HXUWFJFHSA-N 0 3 369.513 2.381 10 10 FECEHN CCC[C@H](C(=O)NCc1ccc(N2CCC(O)CC2)c(F)c1)N(C)C ZINC000156624373 545640239 /nfs/dbraw/zinc/64/02/39/545640239.db2.gz LUKWNIJXAVNEAZ-GOSISDBHSA-N 0 3 351.466 2.133 10 10 FECEHN c1cnnc(NC2CCN(Cc3ccc(N4CCOCC4)cc3)CC2)c1 ZINC000120296508 543677840 /nfs/dbraw/zinc/67/78/40/543677840.db2.gz CXHDNCZTHDYMCG-UHFFFAOYSA-N 0 3 353.470 2.390 10 10 FECEHN Cc1cccc(CN2CCN(c3nc(C)nc4c3cnn4C)CC2)c1O ZINC000180119642 547054404 /nfs/dbraw/zinc/05/44/04/547054404.db2.gz XHHVGTZZVYIYKQ-UHFFFAOYSA-N 0 3 352.442 2.008 10 10 FECEHN COc1cc(Br)cc(CN2CCN(C[C@@H](C)O)[C@@H](C)C2)c1O ZINC000120583349 671929502 /nfs/dbraw/zinc/92/95/02/671929502.db2.gz TXUWSAPPSDFVOX-NWDGAFQWSA-N 0 3 373.291 2.050 10 10 FECEHN COc1cc(Cl)cc(CN2CCCN(Cc3cnn(C)c3)CC2)c1O ZINC000184690534 547866137 /nfs/dbraw/zinc/86/61/37/547866137.db2.gz FNOBFPVXHHKPMI-UHFFFAOYSA-N 0 3 364.877 2.496 10 10 FECEHN CN(C)c1ccc(CN(C)C(=O)CN2CC[C@@]3(O)CCCC[C@@H]3C2)cc1 ZINC000178699657 546835612 /nfs/dbraw/zinc/83/56/12/546835612.db2.gz OFIFODDIYYKMEN-NQIIRXRSSA-N 0 3 359.514 2.338 10 10 FECEHN Cc1cc(Br)cc(CN2CC[C@@H](N3CCOCC3)C2)c1O ZINC000158028455 545814224 /nfs/dbraw/zinc/81/42/24/545814224.db2.gz AXYDZZOVGANLTG-OAHLLOKOSA-N 0 3 355.276 2.370 10 10 FECEHN CCOc1ccc(O)c(CN[C@@H]2CCCN(c3cc(C)nn3C)C2=O)c1 ZINC000173849778 546287396 /nfs/dbraw/zinc/28/73/96/546287396.db2.gz RVCIYXBRXYRPHE-MRXNPFEDSA-N 0 3 358.442 2.118 10 10 FECEHN CCOc1cccc(CN[C@H]2CCCN(c3cc(C)nn3C)C2=O)c1O ZINC000173853694 546288328 /nfs/dbraw/zinc/28/83/28/546288328.db2.gz QROCRSFSIKOBRQ-HNNXBMFYSA-N 0 3 358.442 2.118 10 10 FECEHN Cc1nccn1C[C@@H]1CCCN1CC(=O)NCc1ccc(N(C)C)cc1 ZINC000154577263 544924018 /nfs/dbraw/zinc/92/40/18/544924018.db2.gz WYARKDZFHSPEHY-IBGZPJMESA-N 0 3 355.486 2.038 10 10 FECEHN CCc1nccn1[C@@H]1CCCN(CC(=O)NCc2ccc(N(C)C)cc2)C1 ZINC000106215733 543219422 /nfs/dbraw/zinc/21/94/22/543219422.db2.gz BOUVBOQBZKOAAH-LJQANCHMSA-N 0 3 369.513 2.465 10 10 FECEHN COc1ccc(O)c([C@H](C)N[C@@H]2CCCN(c3cc(C)nn3C)C2=O)c1 ZINC000186327688 548120140 /nfs/dbraw/zinc/12/01/40/548120140.db2.gz ZSMDWPUKXOYELA-XJKSGUPXSA-N 0 3 358.442 2.289 10 10 FECEHN CC(C)N1C[C@H](NC(=O)N(C)Cc2ccc(N3CCOCC3)cc2)[C@@H](C)C1 ZINC000132411702 544230218 /nfs/dbraw/zinc/23/02/18/544230218.db2.gz CIMCPRVGQJMAOL-PXNSSMCTSA-N 0 3 374.529 2.393 10 10 FECEHN CN(Cc1cccnc1)C[C@@H]1CCN(C(=O)/C=C/c2ccc(O)c(O)c2)C1 ZINC000190635896 548331064 /nfs/dbraw/zinc/33/10/64/548331064.db2.gz RVYNIKZZXDQZQV-FZMUQLTDSA-N 0 3 367.449 2.487 10 10 FECEHN Cc1ccc(N2CCCN(Cc3ccc(N4CCOCC4)cc3)CC2)nn1 ZINC000093271796 542922321 /nfs/dbraw/zinc/92/23/21/542922321.db2.gz NLRYPTTXYDEKHY-UHFFFAOYSA-N 0 3 367.497 2.334 10 10 FECEHN CCc1nccn1[C@H]1CCCN(CC(=O)NCc2ccc(N(C)C)cc2)C1 ZINC000106215737 543219268 /nfs/dbraw/zinc/21/92/68/543219268.db2.gz BOUVBOQBZKOAAH-IBGZPJMESA-N 0 3 369.513 2.465 10 10 FECEHN CNC(=O)c1ccn([C@@H]2CCCN(Cc3ccc4c(c3)CCN4C)C2)n1 ZINC000328630594 553799593 /nfs/dbraw/zinc/79/95/93/553799593.db2.gz JOVYRNOBTRILDH-QGZVFWFLSA-N 0 3 353.470 2.072 10 10 FECEHN CCCn1cc(CN2CCCN(Cc3cc4c(cc3O)OCO4)CC2)cn1 ZINC000121682174 543698519 /nfs/dbraw/zinc/69/85/19/543698519.db2.gz BZTYWIQEGGDVEN-UHFFFAOYSA-N 0 3 372.469 2.435 10 10 FECEHN COc1cc([O-])c(C[N@H+](C)[C@@H]2CCCN(c3cccnn3)C2)cc1OC ZINC000180079078 547047905 /nfs/dbraw/zinc/04/79/05/547047905.db2.gz ASBGOOCRYSCVQV-OAHLLOKOSA-N 0 3 358.442 2.300 10 10 FECEHN COc1cc([O-])c(C[N@@H+](C)[C@@H]2CCCN(c3cccnn3)C2)cc1OC ZINC000180079078 547047910 /nfs/dbraw/zinc/04/79/10/547047910.db2.gz ASBGOOCRYSCVQV-OAHLLOKOSA-N 0 3 358.442 2.300 10 10 FECEHN CCc1nc2n(n1)C[C@@H](N[C@H](C)c1ccc(N3CCOCC3)c(F)c1)CC2 ZINC000180631913 547146347 /nfs/dbraw/zinc/14/63/47/547146347.db2.gz IUMPWDFSBVCSSA-ZBFHGGJFSA-N 0 3 373.476 2.482 10 10 FECEHN COc1ccc([O-])c([C@@H](C)[NH2+]C[C@H](O)CN2CCc3ccccc3C2)c1 ZINC000182346659 547476613 /nfs/dbraw/zinc/47/66/13/547476613.db2.gz YYNRFSOYRMIIJY-QAPCUYQASA-N 0 3 356.466 2.471 10 10 FECEHN C[C@H]([NH2+]C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1O)c1cc(F)ccc1[O-] ZINC000705767712 673062650 /nfs/dbraw/zinc/06/26/50/673062650.db2.gz QGUHQRLNBTZHIR-OZVIIMIRSA-N 0 3 354.422 2.410 10 10 FECEHN CN(C)c1ccc(CN(C)C(=O)CN2CC[C@]3(O)CCCC[C@@H]3C2)cc1 ZINC000178699641 546835863 /nfs/dbraw/zinc/83/58/63/546835863.db2.gz OFIFODDIYYKMEN-WIYYLYMNSA-N 0 3 359.514 2.338 10 10 FECEHN Cn1ccnc1[C@H]1OCCC[C@@H]1NCc1ccc(N2CCOCC2)c(F)c1 ZINC000328626666 553798649 /nfs/dbraw/zinc/79/86/49/553798649.db2.gz FILZURWAQNQSKO-HKUYNNGSSA-N 0 3 374.460 2.406 10 10 FECEHN c1cnnc(N2CCCN(Cc3ccc(N4CCOCC4)cc3)CC2)c1 ZINC000093150276 542912782 /nfs/dbraw/zinc/91/27/82/542912782.db2.gz XZGPCTXRWWXWDU-UHFFFAOYSA-N 0 3 353.470 2.026 10 10 FECEHN CC(C)N1CCO[C@H](CN2CCN(Cc3cc(Cl)ccc3O)CC2)C1 ZINC000121044138 671941285 /nfs/dbraw/zinc/94/12/85/671941285.db2.gz DGUDPQOVIXPOEV-GOSISDBHSA-N 0 3 367.921 2.272 10 10 FECEHN CCOc1cccc(CN[C@@H]2CCCN(c3cc(C)nn3C)C2=O)c1O ZINC000173853684 546287382 /nfs/dbraw/zinc/28/73/82/546287382.db2.gz QROCRSFSIKOBRQ-OAHLLOKOSA-N 0 3 358.442 2.118 10 10 FECEHN COc1cc(O)c(CN2CCC(N(C)c3cccnn3)CC2)cc1OC ZINC000180080165 547049270 /nfs/dbraw/zinc/04/92/70/547049270.db2.gz RFKGTBNBZXYPEX-UHFFFAOYSA-N 0 3 358.442 2.300 10 10 FECEHN CCOc1ccc(O)c(CN[C@H]2CCCN(c3cc(C)nn3C)C2=O)c1 ZINC000173849790 546287363 /nfs/dbraw/zinc/28/73/63/546287363.db2.gz RVCIYXBRXYRPHE-INIZCTEOSA-N 0 3 358.442 2.118 10 10 FECEHN COc1ccc(O)c([C@@H](C)N[C@H]2CCCN(c3cc(C)nn3C)C2=O)c1 ZINC000186327698 548119645 /nfs/dbraw/zinc/11/96/45/548119645.db2.gz ZSMDWPUKXOYELA-CJNGLKHVSA-N 0 3 358.442 2.289 10 10 FECEHN CC1CCN(c2ccc(CNC(=O)N3CCO[C@H](CN(C)C)C3)cc2)CC1 ZINC000117047853 543622083 /nfs/dbraw/zinc/62/20/83/543622083.db2.gz GDPKCKNGXDZDNQ-HXUWFJFHSA-N 0 3 374.529 2.395 10 10 FECEHN Cc1nccn1C[C@H]1CCCN1CC(=O)NCc1ccc(N(C)C)cc1 ZINC000154577379 544924585 /nfs/dbraw/zinc/92/45/85/544924585.db2.gz WYARKDZFHSPEHY-LJQANCHMSA-N 0 3 355.486 2.038 10 10 FECEHN COc1ccc([O-])c([C@H](C)[NH2+]C[C@H](O)CN2CCc3ccccc3C2)c1 ZINC000182346640 547475922 /nfs/dbraw/zinc/47/59/22/547475922.db2.gz YYNRFSOYRMIIJY-YJBOKZPZSA-N 0 3 356.466 2.471 10 10 FECEHN C[C@H]([NH2+]C[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1O)c1cc(F)ccc1[O-] ZINC000705767708 673062711 /nfs/dbraw/zinc/06/27/11/673062711.db2.gz QGUHQRLNBTZHIR-MQIPJXDCSA-N 0 3 354.422 2.410 10 10 FECEHN CN(Cc1cccnc1)C[C@@H]1CC[N@H+](Cc2cc3c(cc2[O-])OCO3)C1 ZINC000190480668 548326251 /nfs/dbraw/zinc/32/62/51/548326251.db2.gz ITWLLYDSWOBYSP-INIZCTEOSA-N 0 3 355.438 2.470 10 10 FECEHN CN(Cc1cccnc1)C[C@@H]1CC[N@@H+](Cc2cc3c(cc2[O-])OCO3)C1 ZINC000190480668 548326254 /nfs/dbraw/zinc/32/62/54/548326254.db2.gz ITWLLYDSWOBYSP-INIZCTEOSA-N 0 3 355.438 2.470 10 10 FECEHN COc1cc(Br)cc(CN2CCN(C[C@H](C)O)[C@H](C)C2)c1O ZINC000245779047 672824448 /nfs/dbraw/zinc/82/44/48/672824448.db2.gz TXUWSAPPSDFVOX-NEPJUHHUSA-N 0 3 373.291 2.050 10 10 FECEHN CC(C)N1CCO[C@@H](CN2CCN(Cc3cc(Cl)ccc3O)CC2)C1 ZINC000121044299 671941238 /nfs/dbraw/zinc/94/12/38/671941238.db2.gz DGUDPQOVIXPOEV-SFHVURJKSA-N 0 3 367.921 2.272 10 10 FECEHN COc1ccc(O)c([C@H](C)N[C@H]2CCCN(c3cc(C)nn3C)C2=O)c1 ZINC000186327672 548119676 /nfs/dbraw/zinc/11/96/76/548119676.db2.gz ZSMDWPUKXOYELA-BBRMVZONSA-N 0 3 358.442 2.289 10 10 FECEHN CCOCCN1CCN(Cc2cc(OC)c(OC)cc2O)C[C@H]1CC ZINC000160257199 672289843 /nfs/dbraw/zinc/28/98/43/672289843.db2.gz SUNMDYPLNJGHKJ-MRXNPFEDSA-N 0 3 352.475 2.342 10 10 FECEHN Nc1c2ccccc2nc2c(C(=O)NCCN3CCOCC3)cccc12 ZINC000006117624 560205288 /nfs/dbraw/zinc/20/52/88/560205288.db2.gz CUJXCTHCYRNLIF-UHFFFAOYSA-N 0 3 350.422 2.032 10 10 in-vitro FECEHN Cc1cc(Br)cc(CN2CC[C@H](N3CCOCC3)C2)c1O ZINC000158028292 545814658 /nfs/dbraw/zinc/81/46/58/545814658.db2.gz AXYDZZOVGANLTG-HNNXBMFYSA-N 0 3 355.276 2.370 10 10 FECEHN COc1ccc(O)c([C@@H](C)N[C@@H]2CCCN(c3cc(C)nn3C)C2=O)c1 ZINC000186327715 548119956 /nfs/dbraw/zinc/11/99/56/548119956.db2.gz ZSMDWPUKXOYELA-CZUORRHYSA-N 0 3 358.442 2.289 10 10 FECEHN CN(Cc1cccnc1)C[C@H]1CCN(C(=O)/C=C/c2ccc(O)c(O)c2)C1 ZINC000190635920 548330916 /nfs/dbraw/zinc/33/09/16/548330916.db2.gz RVYNIKZZXDQZQV-SUQGKYDKSA-N 0 3 367.449 2.487 10 10 FECEHN CCn1cc(CN2CCCN(Cc3cc(OC)c(OC)cc3O)CC2)cn1 ZINC000180112020 547053282 /nfs/dbraw/zinc/05/32/82/547053282.db2.gz SQDLPCLQIDURLD-UHFFFAOYSA-N 0 3 374.485 2.334 10 10 FECEHN O=C(NCC1CC[NH+](C[C@@H](O)c2ccccc2)CC1)c1cccc(O)c1[O-] ZINC000193126889 548379784 /nfs/dbraw/zinc/37/97/84/548379784.db2.gz IQVAENIIKGGHQC-LJQANCHMSA-N 0 3 370.449 2.273 10 10 FECEHN C[C@H]([NH2+]C[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1O)c1cc(F)ccc1[O-] ZINC000705767704 673062659 /nfs/dbraw/zinc/06/26/59/673062659.db2.gz QGUHQRLNBTZHIR-MKBNYLNASA-N 0 3 354.422 2.410 10 10 FECEHN C[C@H]([NH2+]C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1O)c1cc(F)ccc1[O-] ZINC000705767701 673062875 /nfs/dbraw/zinc/06/28/75/673062875.db2.gz QGUHQRLNBTZHIR-HWWQOWPSSA-N 0 3 354.422 2.410 10 10 FECEHN [O-]c1ccc2ccccc2c1C[NH+]1CCN(c2ccc3nncn3n2)CC1 ZINC000152598653 544672967 /nfs/dbraw/zinc/67/29/67/544672967.db2.gz NTERZRFHYUQRKB-UHFFFAOYSA-N 0 3 360.421 2.305 10 10 FECEHN CN(C)c1ccc(CN(C)C(=O)CN2CC[C@]3(O)CCCC[C@H]3C2)cc1 ZINC000248128423 549409806 /nfs/dbraw/zinc/40/98/06/549409806.db2.gz OFIFODDIYYKMEN-GHTZIAJQSA-N 0 3 359.514 2.338 10 10 FECEHN CCc1nc2n(n1)C[C@@H](N[C@@H](C)c1ccc(N3CCOCC3)c(F)c1)CC2 ZINC000180631875 547146285 /nfs/dbraw/zinc/14/62/85/547146285.db2.gz IUMPWDFSBVCSSA-HOCLYGCPSA-N 0 3 373.476 2.482 10 10 FECEHN CCOCCN1CCN(Cc2cc(OC)c(OC)cc2O)C[C@@H]1CC ZINC000160257326 672289783 /nfs/dbraw/zinc/28/97/83/672289783.db2.gz SUNMDYPLNJGHKJ-INIZCTEOSA-N 0 3 352.475 2.342 10 10 FECEHN COc1cc(O)c(CN2CCCN(c3ccc(C)nn3)CC2)cc1OC ZINC000180078452 547048070 /nfs/dbraw/zinc/04/80/70/547048070.db2.gz MGWVCJDYYGIOGV-UHFFFAOYSA-N 0 3 358.442 2.220 10 10 FECEHN O=C1C[C@@H](C[NH2+]Cc2cc3c(cc2[O-])OCO3)CN1Cc1ccccc1 ZINC000179061514 546894204 /nfs/dbraw/zinc/89/42/04/546894204.db2.gz YSFIDUTZZIGYBI-HNNXBMFYSA-N 0 3 354.406 2.259 10 10 FECEHN CN(C)CCOC(=O)CN1C(=O)/C(=C/c2cccs2)SC1=S ZINC000008374250 539485005 /nfs/dbraw/zinc/48/50/05/539485005.db2.gz MCBJBGXPTSJMHM-FLIBITNWSA-N 0 3 356.494 2.054 10 10 FECEHN CCn1cc(CN2CCCN(Cc3cc4c(cc3O)OCO4)CC2)cn1 ZINC000121645854 543697647 /nfs/dbraw/zinc/69/76/47/543697647.db2.gz VBIRCFINCOBSOF-UHFFFAOYSA-N 0 3 358.442 2.045 10 10 FECEHN COc1cc([O-])c(C[N@H+](C)C2CCN(CCn3cccn3)CC2)cc1OC ZINC000180095555 547051554 /nfs/dbraw/zinc/05/15/54/547051554.db2.gz KIIGPXMMHCHHDL-UHFFFAOYSA-N 0 3 374.485 2.202 10 10 FECEHN COc1cc([O-])c(C[N@@H+](C)C2CCN(CCn3cccn3)CC2)cc1OC ZINC000180095555 547051557 /nfs/dbraw/zinc/05/15/57/547051557.db2.gz KIIGPXMMHCHHDL-UHFFFAOYSA-N 0 3 374.485 2.202 10 10 FECEHN O=C(c1cn(C[C@@H]2CCC[N@@H+](Cc3ccccc3[O-])C2)nn1)N1CCCC1 ZINC000012079712 539542214 /nfs/dbraw/zinc/54/22/14/539542214.db2.gz VTXNHVKCVUFUOS-MRXNPFEDSA-N 0 3 369.469 2.132 10 10 FECEHN O=C(c1cn(C[C@@H]2CCC[N@H+](Cc3ccccc3[O-])C2)nn1)N1CCCC1 ZINC000012079712 539542219 /nfs/dbraw/zinc/54/22/19/539542219.db2.gz VTXNHVKCVUFUOS-MRXNPFEDSA-N 0 3 369.469 2.132 10 10 FECEHN CNC(=O)c1ccn([C@H]2CCCN(Cc3ccc4c(c3)CCN4C)C2)n1 ZINC000328630593 553799638 /nfs/dbraw/zinc/79/96/38/553799638.db2.gz JOVYRNOBTRILDH-KRWDZBQOSA-N 0 3 353.470 2.072 10 10 FECEHN CN(c1cccnn1)C1CCN(Cc2ccc(N3CCOCC3)cc2)CC1 ZINC000093272542 542922701 /nfs/dbraw/zinc/92/27/01/542922701.db2.gz UVKKJQXSOSJERW-UHFFFAOYSA-N 0 3 367.497 2.414 10 10 FECEHN CC1CCN(c2ccc(CNC(=O)N3CCO[C@@H](CN(C)C)C3)cc2)CC1 ZINC000117047856 543621688 /nfs/dbraw/zinc/62/16/88/543621688.db2.gz GDPKCKNGXDZDNQ-FQEVSTJZSA-N 0 3 374.529 2.395 10 10 FECEHN CC(C)N1C[C@@H](C)[C@@H](NC(=O)N(C)Cc2ccc(N3CCOCC3)cc2)C1 ZINC000132411493 544230087 /nfs/dbraw/zinc/23/00/87/544230087.db2.gz CIMCPRVGQJMAOL-XLIONFOSSA-N 0 3 374.529 2.393 10 10 FECEHN Cc1nccn1C[C@@H]1CCCN1CC(=O)N(C)Cc1ccc(N(C)C)cc1 ZINC000178316798 546774781 /nfs/dbraw/zinc/77/47/81/546774781.db2.gz XIPIBKWFZPNZHA-FQEVSTJZSA-N 0 3 369.513 2.381 10 10 FECEHN CCc1nc2n(n1)C[C@H](N[C@H](C)c1ccc(N3CCOCC3)c(F)c1)CC2 ZINC000180631895 547145783 /nfs/dbraw/zinc/14/57/83/547145783.db2.gz IUMPWDFSBVCSSA-GDBMZVCRSA-N 0 3 373.476 2.482 10 10 FECEHN CN(C)c1ccc(CN(C)C(=O)CN2CC[C@@]3(O)CCCC[C@H]3C2)cc1 ZINC000248128429 549409676 /nfs/dbraw/zinc/40/96/76/549409676.db2.gz OFIFODDIYYKMEN-RXVVDRJESA-N 0 3 359.514 2.338 10 10 FECEHN COc1cc(Br)cc(CN2CCN(C[C@@H](C)O)[C@H](C)C2)c1O ZINC000120583196 671929355 /nfs/dbraw/zinc/92/93/55/671929355.db2.gz TXUWSAPPSDFVOX-VXGBXAGGSA-N 0 3 373.291 2.050 10 10 FECEHN COc1cc(Br)cc(CN2CCN(C[C@H](C)O)[C@@H](C)C2)c1O ZINC000245779054 672824636 /nfs/dbraw/zinc/82/46/36/672824636.db2.gz TXUWSAPPSDFVOX-RYUDHWBXSA-N 0 3 373.291 2.050 10 10 FECEHN CN(Cc1cccnc1)C[C@H]1CC[N@H+](Cc2cc3c(cc2[O-])OCO3)C1 ZINC000190480686 548326084 /nfs/dbraw/zinc/32/60/84/548326084.db2.gz ITWLLYDSWOBYSP-MRXNPFEDSA-N 0 3 355.438 2.470 10 10 FECEHN CN(Cc1cccnc1)C[C@H]1CC[N@@H+](Cc2cc3c(cc2[O-])OCO3)C1 ZINC000190480686 548326089 /nfs/dbraw/zinc/32/60/89/548326089.db2.gz ITWLLYDSWOBYSP-MRXNPFEDSA-N 0 3 355.438 2.470 10 10 FECEHN O=C(c1cn(C[C@H]2CCC[N@@H+](Cc3ccccc3[O-])C2)nn1)N1CCCC1 ZINC000012079713 539541611 /nfs/dbraw/zinc/54/16/11/539541611.db2.gz VTXNHVKCVUFUOS-INIZCTEOSA-N 0 3 369.469 2.132 10 10 FECEHN O=C(c1cn(C[C@H]2CCC[N@H+](Cc3ccccc3[O-])C2)nn1)N1CCCC1 ZINC000012079713 539541614 /nfs/dbraw/zinc/54/16/14/539541614.db2.gz VTXNHVKCVUFUOS-INIZCTEOSA-N 0 3 369.469 2.132 10 10 FECEHN CCC[C@@H](C(=O)NCc1ccc(N2CCC(O)CC2)c(F)c1)N(C)C ZINC000156624231 545640548 /nfs/dbraw/zinc/64/05/48/545640548.db2.gz LUKWNIJXAVNEAZ-SFHVURJKSA-N 0 3 351.466 2.133 10 10 FECEHN Cc1cc(O)c(CN2CCN(c3nc(C)nc4c3cnn4C)CC2)cc1C ZINC000093273274 542922946 /nfs/dbraw/zinc/92/29/46/542922946.db2.gz WEUVQMSJZZPNMI-UHFFFAOYSA-N 0 3 366.469 2.316 10 10 FECEHN O=C1C[C@H](C[NH2+]Cc2cc3c(cc2[O-])OCO3)CN1Cc1ccccc1 ZINC000179061525 546893945 /nfs/dbraw/zinc/89/39/45/546893945.db2.gz YSFIDUTZZIGYBI-OAHLLOKOSA-N 0 3 354.406 2.259 10 10 FECEHN COc1cc([O-])c(C[N@H+](C)[C@H]2CCCN(c3cccnn3)C2)cc1OC ZINC000180079097 547047679 /nfs/dbraw/zinc/04/76/79/547047679.db2.gz ASBGOOCRYSCVQV-HNNXBMFYSA-N 0 3 358.442 2.300 10 10 FECEHN COc1cc([O-])c(C[N@@H+](C)[C@H]2CCCN(c3cccnn3)C2)cc1OC ZINC000180079097 547047681 /nfs/dbraw/zinc/04/76/81/547047681.db2.gz ASBGOOCRYSCVQV-HNNXBMFYSA-N 0 3 358.442 2.300 10 10 FECEHN CCc1nc2n(n1)C[C@H](N[C@@H](C)c1ccc(N3CCOCC3)c(F)c1)CC2 ZINC000180631857 547145647 /nfs/dbraw/zinc/14/56/47/547145647.db2.gz IUMPWDFSBVCSSA-GOEBONIOSA-N 0 3 373.476 2.482 10 10 FECEHN O=C(NCC1CC[NH+](C[C@H](O)c2ccccc2)CC1)c1cccc(O)c1[O-] ZINC000193126904 548379889 /nfs/dbraw/zinc/37/98/89/548379889.db2.gz IQVAENIIKGGHQC-IBGZPJMESA-N 0 3 370.449 2.273 10 10 FECEHN Cn1ccnc1[C@H]1OCCC[C@@H]1NCc1ccc(N2CCOCC2)cc1 ZINC000328637790 553799947 /nfs/dbraw/zinc/79/99/47/553799947.db2.gz OVFQUYKDZOPFKW-OALUTQOASA-N 0 3 356.470 2.267 10 10 FECEHN