smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)C[N@@H+]1CC[C@@H](N2CCOCC2)[C@@H](CCC(=O)NCc2ccccc2F)C1 ZINC000012191484 558347844 /nfs/dbraw/zinc/34/78/44/558347844.db2.gz GNFHGUOIGUWOBU-RBBKRZOGSA-N 1 0 405.558 2.901 10 0 HFAERO C/C=C(\C)C[NH+]1CCC2(CC1)C(=O)N(Cc1cccc(OC)c1)C(=O)N2CCOC ZINC000014538808 558659207 /nfs/dbraw/zinc/65/92/07/558659207.db2.gz ZMGLPDUVJTYDTM-BLLMUTORSA-N 1 0 415.534 2.907 10 0 HFAERO Cc1cc(C)c(-c2cc(C(=O)N3CCCC[C@@H]3C(=O)NCC[NH+](C)C)no2)c(C)c1 ZINC000096210814 559101504 /nfs/dbraw/zinc/10/15/04/559101504.db2.gz VHNUGEHMEUPZAX-LJQANCHMSA-N 1 0 412.534 2.939 10 0 HFAERO COCC[N@@H+]1CCc2nc3sc(SC/C=C\c4ccccc4)nn3c(=O)c2C1 ZINC000206134736 559290257 /nfs/dbraw/zinc/29/02/57/559290257.db2.gz ZKUNNDGORAYBKA-YVMONPNESA-N 1 0 414.556 2.961 10 0 HFAERO COc1cccc(OCC[NH+]2CCC(OC)(c3nc(-c4cnccn4)no3)CC2)c1 ZINC000583615118 560775984 /nfs/dbraw/zinc/77/59/84/560775984.db2.gz BSFAYATZYGJHSF-UHFFFAOYSA-N 1 0 411.462 2.552 10 0 HFAERO CC(=O)N1CCC[N@H+](Cc2ccc(-c3nc(-c4ccncc4)cc(=O)[nH]3)cc2)CC1 ZINC000048175496 568432343 /nfs/dbraw/zinc/43/23/43/568432343.db2.gz NIEGSTQUXCVNPC-UHFFFAOYSA-N 1 0 403.486 2.553 10 0 HFAERO CC[C@H]1C[C@H]2C[N@@H+]3CC[C@]4(c5cc(OC)c(OC)cc5NC4=O)[C@](C(=O)OC)(C2)[C@H]13 ZINC000261493011 568820627 /nfs/dbraw/zinc/82/06/27/568820627.db2.gz WSANFVMOMGTHSN-LBHSHRESSA-N 1 0 414.502 2.577 10 0 biogenic HFAERO O=S(=O)(Cc1ccccc1)NC[C@H]1CCC[N@H+](Cc2cccc3c2OCO3)C1 ZINC000012587595 558434589 /nfs/dbraw/zinc/43/45/89/558434589.db2.gz XVQSAEXQYYFJKX-GOSISDBHSA-N 1 0 402.516 2.747 10 0 HFAERO COc1ccc(CC[N@H+](C)[C@@H]2CCCN(C(=O)c3cc(C)n(C)n3)C2)cc1OC ZINC000015063308 558705937 /nfs/dbraw/zinc/70/59/37/558705937.db2.gz PDIXEEUIXYXJOS-GOSISDBHSA-N 1 0 400.523 2.525 10 0 HFAERO C[NH+](C)C[C@](C)(O)c1ccc2c(c1)CN(C(=O)c1cccc(-n3cccn3)c1)CCO2 ZINC000012080264 560888968 /nfs/dbraw/zinc/88/89/68/560888968.db2.gz GYBXCHSHZIFDGN-DEOSSOPVSA-N 1 0 420.513 2.676 10 0 HFAERO COc1cc(CN(C)Cc2ccncn2)ccc1OC[C@@H](O)C[NH+]1CCCCCC1 ZINC000012457237 568754667 /nfs/dbraw/zinc/75/46/67/568754667.db2.gz DKYVKVSUZLXKEO-NRFANRHFSA-N 1 0 414.550 2.733 10 0 HFAERO O=c1cc(N2CCC(O)CC2)cnn1[C@@H]1CCC[N@H+](Cc2cccc3[nH]ccc32)C1 ZINC000328606425 569418468 /nfs/dbraw/zinc/41/84/68/569418468.db2.gz RNHXFYPVUGECEU-GOSISDBHSA-N 1 0 407.518 2.523 10 0 HFAERO OC1CC[NH+](C2CCN(c3nncc(-c4ccc(C(F)(F)F)cc4)n3)CC2)CC1 ZINC000011878223 132351642 /nfs/dbraw/zinc/35/16/42/132351642.db2.gz YAAHCGNOTWUZGJ-UHFFFAOYSA-N 1 0 407.440 2.983 10 0 HFAERO COc1cccc(C[N@@H+]2CCC[C@H](NC(=O)c3ccc(N4CCOCC4)cc3)C2)c1 ZINC000012297996 132358192 /nfs/dbraw/zinc/35/81/92/132358192.db2.gz FLDHJXHCFBDREZ-NRFANRHFSA-N 1 0 409.530 2.926 10 0 HFAERO Cc1cnc(CNCc2cccc(OC[C@@H](O)C[N@@H+]3CCc4ccccc4C3)c2)cn1 ZINC000012029652 558311022 /nfs/dbraw/zinc/31/10/22/558311022.db2.gz IZJULOOLJUACGD-DEOSSOPVSA-N 1 0 418.541 2.873 10 0 HFAERO CCOc1c(Br)cc(Br)cc1CNCCC[NH2+]CCO ZINC000013733107 558587642 /nfs/dbraw/zinc/58/76/42/558587642.db2.gz DGVKSJCQAVXGOU-UHFFFAOYSA-N 1 0 410.150 2.672 10 0 HFAERO Cc1cccc(N2CCN(CCNC(=O)[C@H]3CCCN(c4cc[nH+]cc4)C3)CC2)c1C ZINC000033128892 558882679 /nfs/dbraw/zinc/88/26/79/558882679.db2.gz BHTHBCCAURTHIB-QFIPXVFZSA-N 1 0 421.589 2.853 10 0 HFAERO CC[NH+]1CCN(Cc2ccc(NC(=O)C3CCN(c4nccc(C)n4)CC3)cc2)CC1 ZINC000065001897 558968856 /nfs/dbraw/zinc/96/88/56/558968856.db2.gz PJAAOFNHEAUTKR-UHFFFAOYSA-N 1 0 422.577 2.778 10 0 HFAERO CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2C[N@@H+]1C[C@H](O)[C@@H]([NH3+])Cc1ccccc1 ZINC000077271215 559000155 /nfs/dbraw/zinc/00/01/55/559000155.db2.gz YJRJYYPXNAHNMD-WIYBCGNWSA-N 1 0 401.595 2.713 10 0 in-vitro HFAERO Cc1cc(C)c(-c2cc(C(=O)N3CCCC[C@H]3C(=O)NCC[NH+](C)C)no2)c(C)c1 ZINC000096210815 559101519 /nfs/dbraw/zinc/10/15/19/559101519.db2.gz VHNUGEHMEUPZAX-IBGZPJMESA-N 1 0 412.534 2.939 10 0 HFAERO O=C(c1nc2sccn2c1CN1CCN(c2cc[nH+]cc2)CC1)N1CCCCC1 ZINC000020543036 526919805 /nfs/dbraw/zinc/91/98/05/526919805.db2.gz ATQJWORSYUIYMT-UHFFFAOYSA-N 1 0 410.547 2.739 10 0 HFAERO COc1cc(CN(C)Cc2ccncn2)ccc1OC[C@H](O)C[NH+]1CCCCCC1 ZINC000012457240 568754692 /nfs/dbraw/zinc/75/46/92/568754692.db2.gz DKYVKVSUZLXKEO-OAQYLSRUSA-N 1 0 414.550 2.733 10 0 HFAERO CC[C@@H]1Oc2ccc(C)cc2N(CC(=O)NCC[N@@H+]2CCc3ccccc3C2)C1=O ZINC000002943340 132260333 /nfs/dbraw/zinc/26/03/33/132260333.db2.gz LWCGNRULTVVJPM-NRFANRHFSA-N 1 0 407.514 2.674 10 0 HFAERO COc1ccc(CC[N@H+](C)[C@@H]2CCCN(C(=O)c3cccnc3OC)C2)cc1OC ZINC000012373796 558391093 /nfs/dbraw/zinc/39/10/93/558391093.db2.gz CNYRSECURACCMQ-GOSISDBHSA-N 1 0 413.518 2.887 10 0 HFAERO O=S(=O)(Cc1ccccc1)NC[C@@H]1CCC[N@H+](Cc2cccc3c2OCO3)C1 ZINC000012587587 558434629 /nfs/dbraw/zinc/43/46/29/558434629.db2.gz XVQSAEXQYYFJKX-SFHVURJKSA-N 1 0 402.516 2.747 10 0 HFAERO COC/C=C1\C[N@@H+]2[C@H]3C[C@]45c6c(c(OC)cc(OC)c6OC)N=C4OC[C@H]3[C@H]1C[C@H]25 ZINC000096023813 559147396 /nfs/dbraw/zinc/14/73/96/559147396.db2.gz RIMDDIPKIZTBHU-MTPHOHJNSA-N 1 0 412.486 2.689 10 0 biogenic HFAERO COc1cccc([C@H](O)C[NH+]2CCC(OC)(c3nc(-c4ccccn4)no3)CC2)c1 ZINC000583615892 560776234 /nfs/dbraw/zinc/77/62/34/560776234.db2.gz KEISGQBBEBJCKV-LJQANCHMSA-N 1 0 410.474 2.811 10 0 HFAERO CC(C)n1cc(CN2CCC([NH+]3CCC(C(=O)NCc4cccnc4)CC3)CC2)cn1 ZINC000015076523 568749670 /nfs/dbraw/zinc/74/96/70/568749670.db2.gz QFQNGXIWUQAWNH-UHFFFAOYSA-N 1 0 424.593 2.852 10 0 HFAERO Cc1ccccc1OC[C@H](O)C[N@H+](CCN1CCOCC1)Cc1ccc(F)cc1 ZINC000036102462 569091925 /nfs/dbraw/zinc/09/19/25/569091925.db2.gz STCXGRPNHAQRRA-JOCHJYFZSA-N 1 0 402.510 2.708 10 0 HFAERO COc1cc(C[NH2+]C[C@@H]2CC(=O)N(C(C)(C)C)[C@H]2c2cnn(C)c2)cc(OC)c1 ZINC000328607787 569419017 /nfs/dbraw/zinc/41/90/17/569419017.db2.gz XDOCFEIIYLYIHR-HRAATJIYSA-N 1 0 400.523 2.915 10 0 HFAERO COCCNC(=O)c1ccc(OC2CC[NH+]([C@@H]3CN4CCC3CC4)CC2)c(Cl)c1 ZINC000020539514 523926393 /nfs/dbraw/zinc/92/63/93/523926393.db2.gz YRSFFXZEZZIZFN-HXUWFJFHSA-N 1 0 421.969 2.654 10 0 HFAERO CCOc1c(C[NH2+]CCCSc2nnnn2C)cc(Br)cc1OC ZINC000010475436 558258282 /nfs/dbraw/zinc/25/82/82/558258282.db2.gz WSMDYLSMAOBLNS-UHFFFAOYSA-N 1 0 416.345 2.652 10 0 HFAERO CC(C)CCN1C(=O)N(CCCc2ccncc2)C(=O)C12CC[NH+]([C@@H](C)CO)CC2 ZINC000014751871 558671049 /nfs/dbraw/zinc/67/10/49/558671049.db2.gz YMHHUZVPKPNQMI-IBGZPJMESA-N 1 0 416.566 2.540 10 0 HFAERO CC1CC[NH+](CCCNS(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CCC2)CC1 ZINC000004971545 569255680 /nfs/dbraw/zinc/25/56/80/569255680.db2.gz GURUHHFUFXEUMX-UHFFFAOYSA-N 1 0 419.591 2.776 10 0 HFAERO COCCN1C(=O)C[C@@H](C[NH2+]Cc2ccc(COC)o2)[C@@H]1c1cnn(C(C)C)c1 ZINC000328602332 569416506 /nfs/dbraw/zinc/41/65/06/569416506.db2.gz BDNKWYZOXQYGEC-HRAATJIYSA-N 1 0 404.511 2.529 10 0 HFAERO Cc1cc(C)n2c(C[NH2+]C[C@@H]3CC(=O)N(C(C)(C)C)[C@H]3c3cnn(C)c3)cnc2n1 ZINC000328602539 569416638 /nfs/dbraw/zinc/41/66/38/569416638.db2.gz BZWFFJQBAOURGJ-OXJNMPFZSA-N 1 0 409.538 2.558 10 0 HFAERO C[NH+](C)CCN1C(=O)c2ccc(-c3ccco3)n2C[C@@]1(C)C(=O)NC1CCCCC1 ZINC000021863240 568755461 /nfs/dbraw/zinc/75/54/61/568755461.db2.gz DLJHLJMZYQSJFD-QHCPKHFHSA-N 1 0 412.534 2.973 10 0 HFAERO Cc1ccc(Cl)cc1Nc1nc(C(=O)N[C@H](C)C(=O)NCC[NH+](C)C)cs1 ZINC000037436054 569299405 /nfs/dbraw/zinc/29/94/05/569299405.db2.gz PNZQNVAQXRTFDJ-GFCCVEGCSA-N 1 0 409.943 2.645 10 0 HFAERO CN1CCN(C(=O)C[C@@H]2CC[NH2+]C[C@@H]2Cc2cc(CC3CCCCC3)on2)CC1 ZINC000015673684 291220652 /nfs/dbraw/zinc/22/06/52/291220652.db2.gz NVRWVXCPYZJQLW-PMACEKPBSA-N 1 0 402.583 2.730 10 0 HFAERO COc1ccc(CC[N@H+](C)[C@H]2CCCN(C(=O)c3cc(C)n(C)n3)C2)cc1OC ZINC000015063309 558705956 /nfs/dbraw/zinc/70/59/56/558705956.db2.gz PDIXEEUIXYXJOS-SFHVURJKSA-N 1 0 400.523 2.525 10 0 HFAERO COCCN(C)c1cnn([C@H]2CCC[N@H+](Cc3cccc(OC(C)C)c3)C2)c(=O)c1 ZINC000583615217 560776007 /nfs/dbraw/zinc/77/60/07/560776007.db2.gz XWVLLZMKIRRXKV-FQEVSTJZSA-N 1 0 414.550 2.950 10 0 HFAERO O=C(NCc1ccccc1)[C@H]1C[N@H+]2CC[C@H]1C[C@@H]2Cn1cc(-c2cccc(O)c2)nn1 ZINC000003838674 568868784 /nfs/dbraw/zinc/86/87/84/568868784.db2.gz OEANRZIYSOHWFI-DWLFOUALSA-N 1 0 417.513 2.678 10 0 biogenic HFAERO COc1ccc(OC[C@@H](O)C[N@H+](CCN2CCOCC2)Cc2cccc(C)c2)cc1 ZINC000036098599 569090894 /nfs/dbraw/zinc/09/08/94/569090894.db2.gz NNWRIAWOXFWQOY-QFIPXVFZSA-N 1 0 414.546 2.578 10 0 HFAERO O=C(c1ccccc1)N1CCc2nc(N3CCCCC3)nc(N3CCOCC3)c2C1 ZINC000037580637 571313997 /nfs/dbraw/zinc/31/39/97/571313997.db2.gz YDTMWHVZCIPMKV-UHFFFAOYSA-N 1 0 407.518 2.502 10 0 HFAERO O=C(Nc1ccc2n(c1=O)C[C@H]1C[C@@H]2C[N@H+](C2CCOCC2)C1)c1ccc(F)cc1 ZINC000004260348 291228885 /nfs/dbraw/zinc/22/88/85/291228885.db2.gz DSEIVNUBFIPRLC-DOTOQJQBSA-N 1 0 411.477 2.838 10 0 biogenic HFAERO C[N@H+](Cc1ccccc1)[C@@H]1CCCN(C(=O)c2ccccc2N2CCC(=O)NC2=O)C1 ZINC000012227616 132357260 /nfs/dbraw/zinc/35/72/60/132357260.db2.gz ACKQBVVIEVXLLL-LJQANCHMSA-N 1 0 420.513 2.870 10 0 HFAERO COc1cccc(C[N@@H+]2CCC[C@@H](NC(=O)c3ccc(N4CCOCC4)cc3)C2)c1 ZINC000012297995 132358181 /nfs/dbraw/zinc/35/81/81/132358181.db2.gz FLDHJXHCFBDREZ-OAQYLSRUSA-N 1 0 409.530 2.926 10 0 HFAERO CC[NH+](CC)[C@@H]1CCN(C(=O)c2ccc(OC)c(OC3CCN(C(C)=O)CC3)c2)C1 ZINC000023310453 520844890 /nfs/dbraw/zinc/84/48/90/520844890.db2.gz LJAZLEFNPQWHTA-LJQANCHMSA-N 1 0 417.550 2.641 10 0 HFAERO CCCOc1c(Br)cc(Br)cc1CNCC[NH2+]CCO ZINC000020967891 558425234 /nfs/dbraw/zinc/42/52/34/558425234.db2.gz KWIGYLRLWSQDQR-UHFFFAOYSA-N 1 0 410.150 2.672 10 0 HFAERO Cc1ccc2c(cc3c(=O)n(CC(=O)NCCC[NH+]4CCCCCC4)nc(C)n32)c1 ZINC000006749719 568458331 /nfs/dbraw/zinc/45/83/31/568458331.db2.gz XEPCLQPLXDKVTA-UHFFFAOYSA-N 1 0 409.534 2.648 10 0 HFAERO C[NH+](C)CCNC(=O)[C@H]1CS[C@H](C2CCCCC2)N1C(=O)c1cccc(F)c1 ZINC000006834506 569260419 /nfs/dbraw/zinc/26/04/19/569260419.db2.gz UMOPBDHXKQGHDH-WIYYLYMNSA-N 1 0 407.555 2.968 10 0 HFAERO O=C([C@@H]1CCCO1)N1CCC2(CC1)Nc1cccnc1[NH+]=C2NCc1ccccc1 ZINC000065265660 558737371 /nfs/dbraw/zinc/73/73/71/558737371.db2.gz SEWTXARVCIPHAZ-IBGZPJMESA-N 1 0 405.502 2.867 10 0 HFAERO O=c1cc(N2CCC(O)CC2)cnn1[C@@H]1CCC[N@H+](Cc2ccc3ncccc3c2)C1 ZINC000583622931 560777602 /nfs/dbraw/zinc/77/76/02/560777602.db2.gz HGPQRTWHBXZQPN-HXUWFJFHSA-N 1 0 419.529 2.590 10 0 HFAERO CC[NH+]1CCN(CCNC(=O)c2c(C)nn(-c3cccc(C)c3)c2-n2cccc2)CC1 ZINC000020979372 568654212 /nfs/dbraw/zinc/65/42/12/568654212.db2.gz FSKRLUBCALUORR-UHFFFAOYSA-N 1 0 420.561 2.647 10 0 HFAERO O=C(NC[C@@H]1COCCO1)c1cccc(OC2CC[NH+](CCc3ccccc3)CC2)c1 ZINC000012712202 568917832 /nfs/dbraw/zinc/91/78/32/568917832.db2.gz HUDSBDUFMFQRKZ-XMMPIXPASA-N 1 0 424.541 2.918 10 0 HFAERO Cc1ccc(Cl)cc1Nc1nc(C(=O)N[C@@H](C)C(=O)NCC[NH+](C)C)cs1 ZINC000037436052 569299352 /nfs/dbraw/zinc/29/93/52/569299352.db2.gz PNZQNVAQXRTFDJ-LBPRGKRZSA-N 1 0 409.943 2.645 10 0 HFAERO Cc1cc(Cl)cc(C)c1C[NH2+]C[C@@H]1CCn2ncc(C(=O)N3CCOCC3)c2C1 ZINC000328605749 569418131 /nfs/dbraw/zinc/41/81/31/569418131.db2.gz OZGFWRUWJCMBHC-QGZVFWFLSA-N 1 0 416.953 2.978 10 0 HFAERO Cc1cc(CNC(=O)[C@@H]2CCC[C@@H]([NH2+]Cc3ccc(F)cc3)CN(C)C(=O)C2)no1 ZINC000096113486 291226779 /nfs/dbraw/zinc/22/67/79/291226779.db2.gz FUBNWBSOWVTHNO-IEBWSBKVSA-N 1 0 416.497 2.545 10 0 biogenic HFAERO CC1CCN(C(=O)CC[C@H]2C[N@H+](Cc3ccncc3)CC[C@H]2N2CCOCC2)CC1 ZINC000014990266 558694171 /nfs/dbraw/zinc/69/41/71/558694171.db2.gz SLZSZIHWJHWXSL-XZOQPEGZSA-N 1 0 414.594 2.643 10 0 HFAERO Cc1cc(C)c(C[NH+]2CCN(Cc3ccccc3CO)CC2)cc1Cn1cncn1 ZINC000055211122 558875988 /nfs/dbraw/zinc/87/59/88/558875988.db2.gz OZOBJRGNQSTLLL-UHFFFAOYSA-N 1 0 405.546 2.753 10 0 HFAERO COCCN1C(=O)C[C@@H](C[NH2+]Cc2ccc(Cl)nc2)[C@@H]1c1cnn(C(C)C)c1 ZINC000328605086 569418000 /nfs/dbraw/zinc/41/80/00/569418000.db2.gz MHSWBHBMFJBFED-OXJNMPFZSA-N 1 0 405.930 2.838 10 0 HFAERO CC(=O)Nc1ccc(-c2ccc3n(c2=O)C[C@H]2C[C@@H]3C[N@H+](C3CCN(C)CC3)C2)cc1 ZINC000015672313 291215764 /nfs/dbraw/zinc/21/57/64/291215764.db2.gz XDELKSOSHVWGCL-AZUAARDMSA-N 1 0 420.557 2.987 10 0 biogenic HFAERO CC(C)[C@H](O)C[NH+]1CCN(Cc2nc(C(=O)Nc3ccc4c(c3)CCC4)co2)CC1 ZINC000034677230 557364460 /nfs/dbraw/zinc/36/44/60/557364460.db2.gz JXBKALRQOXNSAI-OAQYLSRUSA-N 1 0 412.534 2.550 10 0 HFAERO CCOC(=O)c1ccc(C[NH2+]C[C@@H]2CC(=O)N(C(C)(C)C)[C@H]2c2cnn(C)c2)o1 ZINC000511064811 558456427 /nfs/dbraw/zinc/45/64/27/558456427.db2.gz QSLXREQQRHJJQC-IFXJQAMLSA-N 1 0 402.495 2.668 10 0 HFAERO Cc1ccc2c(cc3c(=O)n(CC(=O)NCCC[NH+]4C[C@@H](C)C[C@H](C)C4)nc(C)n32)c1 ZINC000006749722 568458400 /nfs/dbraw/zinc/45/84/00/568458400.db2.gz DIVJXKHTOKDFRE-ROUUACIJSA-N 1 0 423.561 2.750 10 0 HFAERO C[NH+](C)CCNC(=O)C1CCN(c2ncccc2-c2nc(-c3ccccc3)no2)CC1 ZINC000065130749 569182387 /nfs/dbraw/zinc/18/23/87/569182387.db2.gz YXAHIOLULMDGKJ-UHFFFAOYSA-N 1 0 420.517 2.693 10 0 HFAERO CSCC(=O)Nc1ccc2n(c1=O)C[C@H]1C[C@@H]2C[N@@H+](Cc2ccc(F)cc2)C1 ZINC000020503567 575370157 /nfs/dbraw/zinc/37/01/57/575370157.db2.gz YGXBWILEMDWILK-JKSUJKDBSA-N 1 0 401.507 2.908 10 0 biogenic HFAERO CN(C)c1ccc(NC(=S)NC[C@H]2C[C@@H]3CCN2C[C@@H]3C[NH+]2CCCC2)cc1 ZINC000067870755 291220233 /nfs/dbraw/zinc/22/02/33/291220233.db2.gz LROULWDLXQTYTM-BBTUJRGHSA-N 1 0 401.624 2.845 10 0 biogenic HFAERO COCCNC(=O)CC[C@]12CC[C@](C)(O)C[C@H]1C(C)(C)C[C@@H]2[NH2+]C1CCOCC1 ZINC000020464634 291222005 /nfs/dbraw/zinc/22/20/05/291222005.db2.gz JJKBEHOXQWWFIS-ZZTDLJEGSA-N 1 0 410.599 2.634 10 0 HFAERO COc1ccc(CNC(=O)[C@H]2O[C@H](CC[N@@H+]3CCc4ccccc4C3)CC[C@@H]2O)cc1 ZINC000030879358 291225291 /nfs/dbraw/zinc/22/52/91/291225291.db2.gz WRUJYDQZJQGMRF-HJOGWXRNSA-N 1 0 424.541 2.668 10 0 biogenic HFAERO O=C(NCCC[NH+]1CCN(c2ccc(F)cc2)CC1)c1coc(=O)c2ccccc12 ZINC000004192696 132272944 /nfs/dbraw/zinc/27/29/44/132272944.db2.gz SUFFBKKKZCCQTG-UHFFFAOYSA-N 1 0 409.461 2.874 10 0 HFAERO Cc1ccc(C)c(N2CC[NH+](CCCNC(=O)Cn3cc4c(n3)CC[C@H](C)C4)CC2)c1 ZINC000004918017 132294277 /nfs/dbraw/zinc/29/42/77/132294277.db2.gz KMCFWEITYMYGNM-IBGZPJMESA-N 1 0 423.605 2.953 10 0 HFAERO CC[NH+](CC)CCNC(=O)[C@]1(O)c2ccccc2NC(=O)N1c1ccc(Cl)cc1 ZINC000002457782 535539440 /nfs/dbraw/zinc/53/94/40/535539440.db2.gz FPJFBKRUYZEOMX-OAQYLSRUSA-N 1 0 416.909 2.995 10 0 HFAERO Cc1cc(C)nc(S[C@@H]2C[C@@H](C(=O)NCC[NH+](C)C)N(Cc3ccsc3)C2)n1 ZINC000012053927 558315159 /nfs/dbraw/zinc/31/51/59/558315159.db2.gz CNQBSUDEIFJCSH-MSOLQXFVSA-N 1 0 419.620 2.568 10 0 HFAERO CCN1CCC([NH2+][C@H]2C[C@@H](C(=O)NC(C)C)N(Cc3ccccc3Cl)C2)CC1 ZINC000023359090 558551525 /nfs/dbraw/zinc/55/15/25/558551525.db2.gz IOBRWKKCGJIQLO-FPOVZHCZSA-N 1 0 407.002 2.881 10 0 HFAERO C[NH+](C)CCNC(=O)[C@@H]1CS[C@H](C2CCCCC2)N1C(=O)c1cccc(F)c1 ZINC000006834505 569260409 /nfs/dbraw/zinc/26/04/09/569260409.db2.gz UMOPBDHXKQGHDH-GHTZIAJQSA-N 1 0 407.555 2.968 10 0 HFAERO Cc1ccc2cc(C[N@@H+]3CCC[C@@H](n4ncc(N5CC[C@H](O)C5)cc4=O)C3)ccc2n1 ZINC000328605036 569417811 /nfs/dbraw/zinc/41/78/11/569417811.db2.gz MBBHDSXNHCDIFN-IRLDBZIGSA-N 1 0 419.529 2.508 10 0 HFAERO Cc1cccc([C@@H]2C[C@H](C(=O)NCC[NH+]3CCCC3)CN(C(=O)NC(C)C)C2)c1 ZINC000034710538 571313628 /nfs/dbraw/zinc/31/36/28/571313628.db2.gz HUOVUBQMOIKDIK-RTWAWAEBSA-N 1 0 400.567 2.731 10 0 HFAERO CC[NH+](CC)[C@H]1CCN(C(=O)c2ccc(OC)c(OC3CCN(C(C)=O)CC3)c2)C1 ZINC000023310458 520872580 /nfs/dbraw/zinc/87/25/80/520872580.db2.gz LJAZLEFNPQWHTA-IBGZPJMESA-N 1 0 417.550 2.641 10 0 HFAERO O=c1cc(N2CCC(O)CC2)cnn1[C@H]1CCC[N@H+](CCCc2cccc(F)c2)C1 ZINC000583621955 560777371 /nfs/dbraw/zinc/77/73/71/560777371.db2.gz YNRQKULJQFVIPG-FQEVSTJZSA-N 1 0 414.525 2.613 10 0 HFAERO Cc1ccccc1OC[C@@H](O)C[N@H+](CCN1CCOCC1)Cc1ccc(F)cc1 ZINC000036102463 569092042 /nfs/dbraw/zinc/09/20/42/569092042.db2.gz STCXGRPNHAQRRA-QFIPXVFZSA-N 1 0 402.510 2.708 10 0 HFAERO C[N@@H+]1[C@@H]2CCN(Cc3ccc(F)cc3)[C@@H]2C(=O)NC[C@@H]1CCC(=O)Nc1ccccc1 ZINC000035442471 291220790 /nfs/dbraw/zinc/22/07/90/291220790.db2.gz DJUONMKIOLPANT-XJUOHMSHSA-N 1 0 424.520 2.618 10 0 biogenic HFAERO CC(C)[C@@H](O)C[NH+]1CCN(Cc2nc(C(=O)Nc3ccc(Cl)cc3)co2)CC1 ZINC000034677525 557365225 /nfs/dbraw/zinc/36/52/25/557365225.db2.gz BUCLLRZLIZUZRR-SFHVURJKSA-N 1 0 406.914 2.715 10 0 HFAERO CCOCCCN1C(=O)CC[C@@H]2C[N@@H+](Cc3cc4c(c(OC)c3)OCO4)CC[C@@H]21 ZINC000012100411 558326156 /nfs/dbraw/zinc/32/61/56/558326156.db2.gz QXLSINWKRJNEDN-MSOLQXFVSA-N 1 0 404.507 2.663 10 0 HFAERO CC(C)CCN1C(=O)N(CCCc2ccncc2)C(=O)C12CC[NH+]([C@H](C)CO)CC2 ZINC000014751873 558671082 /nfs/dbraw/zinc/67/10/82/558671082.db2.gz YMHHUZVPKPNQMI-LJQANCHMSA-N 1 0 416.566 2.540 10 0 HFAERO Cc1c(C[NH2+]Cc2ccccc2CN2CCCC2=O)c2ccccc2n1CC(N)=O ZINC000055054512 558870883 /nfs/dbraw/zinc/87/08/83/558870883.db2.gz HNNARACWQBOTEW-UHFFFAOYSA-N 1 0 404.514 2.847 10 0 HFAERO COCCN(C)c1cnn([C@@H]2CCC[N@H+](Cc3cccc(OC(C)C)c3)C2)c(=O)c1 ZINC000583615223 560776021 /nfs/dbraw/zinc/77/60/21/560776021.db2.gz XWVLLZMKIRRXKV-HXUWFJFHSA-N 1 0 414.550 2.950 10 0 HFAERO Cc1ccc2c(cc3c(=O)n(CC(=O)NCCC[N@H+]4C[C@H](C)C[C@H](C)C4)nc(C)n32)c1 ZINC000006749721 568458424 /nfs/dbraw/zinc/45/84/24/568458424.db2.gz DIVJXKHTOKDFRE-HDICACEKSA-N 1 0 423.561 2.750 10 0 HFAERO CC(C)COC[C@H](O)C[NH+]1CCN(c2ccc(NC(=O)c3cccs3)cn2)CC1 ZINC000096280565 568717920 /nfs/dbraw/zinc/71/79/20/568717920.db2.gz ARGYFAJXUPSZHD-GOSISDBHSA-N 1 0 418.563 2.551 10 0 HFAERO COc1ccc(OC[C@H](O)C[N@H+](CCN2CCOCC2)Cc2cccc(C)c2)cc1 ZINC000036098601 569090841 /nfs/dbraw/zinc/09/08/41/569090841.db2.gz NNWRIAWOXFWQOY-JOCHJYFZSA-N 1 0 414.546 2.578 10 0 HFAERO CC(C)Oc1ccccc1C[N@@H+]1CCC[C@H](n2ncc(N3CCOCC3)cc2=O)C1 ZINC000328604098 569417192 /nfs/dbraw/zinc/41/71/92/569417192.db2.gz INLMYPBJHZGCII-FQEVSTJZSA-N 1 0 412.534 2.704 10 0 HFAERO COCCNC(=O)[C@@H]1C[C@@H]([NH2+]Cc2ccc(SC)cc2)CN1Cc1ccccc1 ZINC000032576572 523913389 /nfs/dbraw/zinc/91/33/89/523913389.db2.gz ZSSKZNBAULVHEI-IRLDBZIGSA-N 1 0 413.587 2.904 10 0 HFAERO CC(C)[NH+]1CCC(N2CCN(Cc3cc4c(cc3Cl)OCO4)C[C@H]2CCO)CC1 ZINC000104357623 560850719 /nfs/dbraw/zinc/85/07/19/560850719.db2.gz QVONWAUMVNPUMD-LJQANCHMSA-N 1 0 423.985 2.810 10 0 HFAERO COCCC[N@@H+](Cc1ccc(OC)c(OC)c1)C[C@H](O)COc1ccc(OC)cc1 ZINC000036030881 569080754 /nfs/dbraw/zinc/08/07/54/569080754.db2.gz YXJJQVCTTXNQDL-IBGZPJMESA-N 1 0 419.518 2.991 10 0 HFAERO CCOC(=O)C1CCN(C(=O)c2ccc(N3CC[NH2+][C@H](c4ccccc4)C3)nc2)CC1 ZINC000065256144 569208212 /nfs/dbraw/zinc/20/82/12/569208212.db2.gz QMNAFTPJCGVWAD-NRFANRHFSA-N 1 0 422.529 2.648 10 0 HFAERO COc1ccc(OC)c(C[NH2+]C[C@@H]2CC(=O)N(C(C)(C)C)[C@H]2c2cnn(C)c2)c1 ZINC000328602114 569416409 /nfs/dbraw/zinc/41/64/09/569416409.db2.gz AGAMHJYABWMNFR-HRAATJIYSA-N 1 0 400.523 2.915 10 0 HFAERO Cc1ccc2cc(C[N@@H+]3CCC[C@H](n4ncc(N5CC[C@H](O)C5)cc4=O)C3)ccc2n1 ZINC000328605037 569417848 /nfs/dbraw/zinc/41/78/48/569417848.db2.gz MBBHDSXNHCDIFN-UNMCSNQZSA-N 1 0 419.529 2.508 10 0 HFAERO Cc1cccc([C@@H]2C[C@@H](C(=O)NCC[NH+]3CCCC3)CN(C(=O)NC(C)C)C2)c1 ZINC000034710540 571313551 /nfs/dbraw/zinc/31/35/51/571313551.db2.gz HUOVUBQMOIKDIK-NHCUHLMSSA-N 1 0 400.567 2.731 10 0 HFAERO CCCOc1c(Br)cc(CNCC[NH2+]CCO)cc1Br ZINC000020967551 558424901 /nfs/dbraw/zinc/42/49/01/558424901.db2.gz ORSTYUHPZHODAH-UHFFFAOYSA-N 1 0 410.150 2.672 10 0 HFAERO COCCNC(=O)c1ccc(OC2CC[NH+]([C@H]3CN4CCC3CC4)CC2)c(Cl)c1 ZINC000020539516 523925712 /nfs/dbraw/zinc/92/57/12/523925712.db2.gz YRSFFXZEZZIZFN-FQEVSTJZSA-N 1 0 421.969 2.654 10 0 HFAERO Cc1nccnc1-c1cc(=O)[nH]c(-c2cccc(C[N@H+](C)CCn3ccnc3)c2)n1 ZINC000023310364 527452269 /nfs/dbraw/zinc/45/22/69/527452269.db2.gz FTOLOUCKXTZFTD-UHFFFAOYSA-N 1 0 401.474 2.531 10 0 HFAERO O=C1N(c2ccccc2)C[C@@H]2C[C@@H](c3cnc(N4CCOCC4)s3)[N@@H+]3CCC[C@@]123 ZINC000011878653 558292964 /nfs/dbraw/zinc/29/29/64/558292964.db2.gz RUOHZGCEVSZTQU-ZJBJCVSYSA-N 1 0 410.543 2.922 10 0 HFAERO CC(C)[NH+]1CCC(N2CCN(Cc3cc4c(cc3Cl)OCO4)C[C@@H]2CCO)CC1 ZINC000020452177 568608817 /nfs/dbraw/zinc/60/88/17/568608817.db2.gz QVONWAUMVNPUMD-IBGZPJMESA-N 1 0 423.985 2.810 10 0 HFAERO C[NH+](C)CCNC(=O)[C@H]1CS[C@@H](C2CCCCC2)N1C(=O)c1cccc(F)c1 ZINC000006834508 569260348 /nfs/dbraw/zinc/26/03/48/569260348.db2.gz UMOPBDHXKQGHDH-NQIIRXRSSA-N 1 0 407.555 2.968 10 0 HFAERO CC(C)(C)c1ccc2c(c1)N(CC(=O)NCC[N@@H+]1CCc3ccccc3C1)C(=O)CO2 ZINC000020684930 568640347 /nfs/dbraw/zinc/64/03/47/568640347.db2.gz FZIVJYBKFZPTEA-UHFFFAOYSA-N 1 0 421.541 2.884 10 0 HFAERO O=c1cc(N2CCC(O)CC2)cnn1[C@H]1CCC[N@H+](Cc2cncc3ccccc32)C1 ZINC000328606766 569418622 /nfs/dbraw/zinc/41/86/22/569418622.db2.gz SXZMPJHAUMPGRY-FQEVSTJZSA-N 1 0 419.529 2.590 10 0 HFAERO COc1ccc(CNC(=O)[C@@H]2CCC[C@@H]([NH2+]Cc3cccnc3)CN(C)C(=O)C2)cc1 ZINC000096113454 291225171 /nfs/dbraw/zinc/22/51/71/291225171.db2.gz BTBJNEBJFWORGQ-NHCUHLMSSA-N 1 0 424.545 2.513 10 0 biogenic HFAERO CCOc1c(Br)cc(CNCCC[NH2+]CCO)cc1Br ZINC000013733316 558587603 /nfs/dbraw/zinc/58/76/03/558587603.db2.gz WAELFMBVAIXAQE-UHFFFAOYSA-N 1 0 410.150 2.672 10 0 HFAERO O=C([C@H]1CCCO1)N1CCC2(CC1)Nc1cccnc1[NH+]=C2NCc1ccccc1 ZINC000065265661 558737498 /nfs/dbraw/zinc/73/74/98/558737498.db2.gz SEWTXARVCIPHAZ-LJQANCHMSA-N 1 0 405.502 2.867 10 0 HFAERO O=C(NC[C@H]1COCCO1)c1cccc(OC2CC[NH+](CCc3ccccc3)CC2)c1 ZINC000012712208 568917743 /nfs/dbraw/zinc/91/77/43/568917743.db2.gz HUDSBDUFMFQRKZ-DEOSSOPVSA-N 1 0 424.541 2.918 10 0 HFAERO COCCC[N@@H+](Cc1ccc(OC)c(OC)c1)C[C@@H](O)COc1ccc(OC)cc1 ZINC000036030883 569080759 /nfs/dbraw/zinc/08/07/59/569080759.db2.gz YXJJQVCTTXNQDL-LJQANCHMSA-N 1 0 419.518 2.991 10 0 HFAERO Cc1cc(Cl)cc(C)c1C[NH2+]C[C@H]1CCn2ncc(C(=O)N3CCOCC3)c2C1 ZINC000328605747 569418098 /nfs/dbraw/zinc/41/80/98/569418098.db2.gz OZGFWRUWJCMBHC-KRWDZBQOSA-N 1 0 416.953 2.978 10 0 HFAERO C[N@H+](Cc1ccccc1)[C@H]1CCCN(C(=O)c2ccccc2N2CCC(=O)NC2=O)C1 ZINC000012227622 132357290 /nfs/dbraw/zinc/35/72/90/132357290.db2.gz ACKQBVVIEVXLLL-IBGZPJMESA-N 1 0 420.513 2.870 10 0 HFAERO Cc1nn(-c2ncc(C(F)(F)F)cc2Cl)c(C)c1CC(=O)N1CC[NH2+]CC1 ZINC000045951855 527572252 /nfs/dbraw/zinc/57/22/52/527572252.db2.gz WGKGCXQGWFHDHX-UHFFFAOYSA-N 1 0 401.820 2.531 10 0 HFAERO CC(C)[C@@H](O)C[NH+]1CCN(Cc2nc(C(=O)Nc3ccc4c(c3)CCC4)co2)CC1 ZINC000034677231 557364674 /nfs/dbraw/zinc/36/46/74/557364674.db2.gz JXBKALRQOXNSAI-NRFANRHFSA-N 1 0 412.534 2.550 10 0 HFAERO COC1=C(C)C(=O)O/C1=C1/O[C@@H]2CCC[N@H+]3[C@@H](CC[C@H]3[C@@H]3C[C@H](C)C(=O)O3)[C@H]2[C@@H]1C ZINC000034105774 291221629 /nfs/dbraw/zinc/22/16/29/291221629.db2.gz JDGNFRYDHRYXNL-BBDFNLGKSA-N 1 0 417.502 2.905 10 0 biogenic,in-vitro HFAERO [NH3+]C1(C(=O)NCc2ccc(Cl)cc2Cl)CCN(c2ncnc3[nH]ccc32)CC1 ZINC000045368487 527127814 /nfs/dbraw/zinc/12/78/14/527127814.db2.gz TUKDHYPEOCEIMO-UHFFFAOYSA-N 1 0 419.316 2.879 10 0 HFAERO COc1cc(Br)cc(CNCC[NH2+]CCO)c1OCc1ccccc1 ZINC000020477667 558374525 /nfs/dbraw/zinc/37/45/25/558374525.db2.gz XTHBIHALBQMQHN-UHFFFAOYSA-N 1 0 409.324 2.708 10 0 HFAERO Cc1cccc(N2CCN(CCNC(=O)[C@@H]3CCCN(c4cc[nH+]cc4)C3)CC2)c1C ZINC000033128891 558882687 /nfs/dbraw/zinc/88/26/87/558882687.db2.gz BHTHBCCAURTHIB-JOCHJYFZSA-N 1 0 421.589 2.853 10 0 HFAERO O=c1cc(N2CCC(O)CC2)cnn1[C@H]1CCC[N@H+](Cc2ccc3ncccc3c2)C1 ZINC000583622930 560777596 /nfs/dbraw/zinc/77/75/96/560777596.db2.gz HGPQRTWHBXZQPN-FQEVSTJZSA-N 1 0 419.529 2.590 10 0 HFAERO C[NH+](C)C[C@@](C)(O)c1ccc2c(c1)CN(C(=O)c1cccc(-n3cccn3)c1)CCO2 ZINC000012080263 560888972 /nfs/dbraw/zinc/88/89/72/560888972.db2.gz GYBXCHSHZIFDGN-XMMPIXPASA-N 1 0 420.513 2.676 10 0 HFAERO COCCN(Cc1c(-c2ccc(F)cc2)noc1N1CCN(C)CC1)C(=O)C1CC1 ZINC000036312093 569132708 /nfs/dbraw/zinc/13/27/08/569132708.db2.gz QAHKISSPZMWCKH-UHFFFAOYSA-N 1 0 416.497 2.618 10 0 HFAERO Cc1cccc([C@H]2C[C@H](C(=O)NCC[NH+]3CCCC3)CN(C(=O)NC(C)C)C2)c1 ZINC000034710539 571313591 /nfs/dbraw/zinc/31/35/91/571313591.db2.gz HUOVUBQMOIKDIK-SFTDATJTSA-N 1 0 400.567 2.731 10 0 HFAERO COC[C@H](C)[NH+]1CCC2(CC1)C(=O)N(C1Cc3ccccc3C1)C(=O)N2CC(C)C ZINC000014747954 558669727 /nfs/dbraw/zinc/66/97/27/558669727.db2.gz NFNHJUSDXNJLGZ-SFHVURJKSA-N 1 0 413.562 2.944 10 0 HFAERO O=c1cc(N2CCC(O)CC2)cnn1[C@H]1CCC[N@H+](Cc2ccc3ccccc3n2)C1 ZINC000328605451 569418158 /nfs/dbraw/zinc/41/81/58/569418158.db2.gz NSUDEHCXOFNJKX-FQEVSTJZSA-N 1 0 419.529 2.590 10 0 HFAERO CN1CCC([N@H+]2C[C@H]3C[C@H](Cn4c(=O)ccc(NC(=O)c5ccccc5)c43)C2)CC1 ZINC000020503703 575370058 /nfs/dbraw/zinc/37/00/58/575370058.db2.gz ZSIPQSDVAWLKKL-PKOBYXMFSA-N 1 0 406.530 2.614 10 0 biogenic HFAERO CC(C)[C@H](O)C[NH+]1CCN(Cc2nc(C(=O)Nc3ccc(Cl)cc3)co2)CC1 ZINC000034677524 557365322 /nfs/dbraw/zinc/36/53/22/557365322.db2.gz BUCLLRZLIZUZRR-GOSISDBHSA-N 1 0 406.914 2.715 10 0 HFAERO CC[NH+]1CCN(c2ncc(C(=O)Nc3cc(Cl)c(OC)cc3OC)c(C)n2)CC1 ZINC000015778102 558752583 /nfs/dbraw/zinc/75/25/83/558752583.db2.gz YGWWRWIWYOPJNK-UHFFFAOYSA-N 1 0 419.913 2.850 10 0 HFAERO O=c1c2[nH]c3ccc(F)cc3c2ncn1CCN1CC[NH+](Cc2ccccc2)CC1 ZINC000020438340 558762323 /nfs/dbraw/zinc/76/23/23/558762323.db2.gz UPEDMFCEEDKPJR-UHFFFAOYSA-N 1 0 405.477 2.835 10 0 HFAERO C[NH+](C)CCN1C(=O)c2ccc(-c3ccco3)n2C[C@]1(C)C(=O)NC1CCCCC1 ZINC000021863242 568755516 /nfs/dbraw/zinc/75/55/16/568755516.db2.gz DLJHLJMZYQSJFD-HSZRJFAPSA-N 1 0 412.534 2.973 10 0 HFAERO O=c1cc(N2CCC(O)CC2)cnn1[C@@H]1CCC[N@H+](Cc2ccc3ccccc3n2)C1 ZINC000328605452 569418104 /nfs/dbraw/zinc/41/81/04/569418104.db2.gz NSUDEHCXOFNJKX-HXUWFJFHSA-N 1 0 419.529 2.590 10 0 HFAERO O=c1cc(N2CCC(O)CC2)cnn1[C@@H]1CCC[N@H+](Cc2cncc3ccccc32)C1 ZINC000328606767 569418514 /nfs/dbraw/zinc/41/85/14/569418514.db2.gz SXZMPJHAUMPGRY-HXUWFJFHSA-N 1 0 419.529 2.590 10 0 HFAERO CCC[NH+]1CCN(C(=O)c2nn(-c3ccc(OCC)cc3)c(=O)c3ccccc32)CC1 ZINC000058139635 568890738 /nfs/dbraw/zinc/89/07/38/568890738.db2.gz IQWJXUNDTFHFFY-UHFFFAOYSA-N 1 0 420.513 2.952 10 0 HFAERO C[NH+](C)CCNC(=O)C1CCN(c2nc3ccc(-c4ccncc4)nc3s2)CC1 ZINC000065272194 569215637 /nfs/dbraw/zinc/21/56/37/569215637.db2.gz GFBXWKXBPOLKNJ-UHFFFAOYSA-N 1 0 410.547 2.648 10 0 HFAERO C[NH+](C)CCNC(=O)[C@@H]1CS[C@@H](C2CCCCC2)N1C(=O)c1cccc(F)c1 ZINC000006834507 569260328 /nfs/dbraw/zinc/26/03/28/569260328.db2.gz UMOPBDHXKQGHDH-RXVVDRJESA-N 1 0 407.555 2.968 10 0 HFAERO Cc1cccc(CN(CC(=O)N2CC[NH2+]CC2)C(=O)c2ccc(F)c(Cl)c2)c1 ZINC000033032798 571308937 /nfs/dbraw/zinc/30/89/37/571308937.db2.gz CUDPLWTXFHRBSR-UHFFFAOYSA-N 1 0 403.885 2.862 10 0 HFAERO CC[C@H]1Oc2ccc(C)cc2N(CC(=O)NCC[N@@H+]2CCc3ccccc3C2)C1=O ZINC000002943342 132260373 /nfs/dbraw/zinc/26/03/73/132260373.db2.gz LWCGNRULTVVJPM-OAQYLSRUSA-N 1 0 407.514 2.674 10 0 HFAERO COC[C@@H](C)[NH+]1CCC2(CC1)C(=O)N(C1Cc3ccccc3C1)C(=O)N2CC(C)C ZINC000014747953 558669755 /nfs/dbraw/zinc/66/97/55/558669755.db2.gz NFNHJUSDXNJLGZ-GOSISDBHSA-N 1 0 413.562 2.944 10 0 HFAERO COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC[NH+]3CCCCC3)C2=O)cc1 ZINC000005733284 560202737 /nfs/dbraw/zinc/20/27/37/560202737.db2.gz HVYGXNYMNHSBGD-UHFFFAOYSA-N 1 0 423.513 2.985 10 0 in-vitro HFAERO O=c1cc(N2CCC(O)CC2)cnn1[C@@H]1CCC[N@H+](CCCc2cccc(F)c2)C1 ZINC000583621956 560777379 /nfs/dbraw/zinc/77/73/79/560777379.db2.gz YNRQKULJQFVIPG-HXUWFJFHSA-N 1 0 414.525 2.613 10 0 HFAERO CCC[NH+]1CCN(C(=O)C2CCN(C(=O)c3cc4sccc4n3C)CC2)CC1 ZINC000020383094 568602940 /nfs/dbraw/zinc/60/29/40/568602940.db2.gz LJSNCSXDVIOKCF-UHFFFAOYSA-N 1 0 402.564 2.646 10 0 HFAERO c1ccc(CC[N@@H+]2CCc3nc(N4CCN(c5ccccn5)CC4)ncc3C2)cc1 ZINC000015779633 571264117 /nfs/dbraw/zinc/26/41/17/571264117.db2.gz WDJARAZUJXMPKX-UHFFFAOYSA-N 1 0 400.530 2.799 10 0 HFAERO Cc1cccc([C@H]2C[C@@H](C(=O)NCC[NH+]3CCCC3)CN(C(=O)NC(C)C)C2)c1 ZINC000034710541 571313659 /nfs/dbraw/zinc/31/36/59/571313659.db2.gz HUOVUBQMOIKDIK-LEWJYISDSA-N 1 0 400.567 2.731 10 0 HFAERO Cc1cnc(CNCc2cccc(OC[C@H](O)C[N@@H+]3CCc4ccccc4C3)c2)cn1 ZINC000012029654 558310911 /nfs/dbraw/zinc/31/09/11/558310911.db2.gz IZJULOOLJUACGD-XMMPIXPASA-N 1 0 418.541 2.873 10 0 HFAERO O=C(CC[C@H]1C[N@H+](Cc2ccccc2)CC[C@H]1N1CCOCC1)N1CCSCC1 ZINC000299764414 568873514 /nfs/dbraw/zinc/87/35/14/568873514.db2.gz VTGLHBNWMNWWRC-FCHUYYIVSA-N 1 0 417.619 2.565 10 0 HFAERO CC[NH+](CC)CCNC(=O)[C@@]1(O)c2ccccc2NC(=O)N1c1ccc(Cl)cc1 ZINC000002457780 132254951 /nfs/dbraw/zinc/25/49/51/132254951.db2.gz FPJFBKRUYZEOMX-NRFANRHFSA-N 1 0 416.909 2.995 10 0 HFAERO COc1cccc([C@@H](O)C[NH+]2CCC(OC)(c3nc(-c4ccccn4)no3)CC2)c1 ZINC000583615891 560776282 /nfs/dbraw/zinc/77/62/82/560776282.db2.gz KEISGQBBEBJCKV-IBGZPJMESA-N 1 0 410.474 2.811 10 0 HFAERO CCOC(CN(CCc1ccccc1)C(=O)[C@@H]([NH3+])CC(=O)OC(C)(C)C)OCC ZINC000261507540 568820813 /nfs/dbraw/zinc/82/08/13/568820813.db2.gz JREXEEVIWHXCAG-SFHVURJKSA-N 1 0 408.539 2.516 10 0 HFAERO CCOC(=O)C1CCN(C(=O)c2ccc(N3CC[NH2+][C@@H](c4ccccc4)C3)nc2)CC1 ZINC000065256145 569208192 /nfs/dbraw/zinc/20/81/92/569208192.db2.gz QMNAFTPJCGVWAD-OAQYLSRUSA-N 1 0 422.529 2.648 10 0 HFAERO CC(C)Oc1ccccc1C[N@@H+]1CCC[C@@H](n2ncc(N3CCOCC3)cc2=O)C1 ZINC000328604100 569417207 /nfs/dbraw/zinc/41/72/07/569417207.db2.gz INLMYPBJHZGCII-HXUWFJFHSA-N 1 0 412.534 2.704 10 0 HFAERO O=c1cc(N2CCC(O)CC2)cnn1[C@H]1CCC[N@H+](Cc2cccc3[nH]ccc32)C1 ZINC000328606429 569418398 /nfs/dbraw/zinc/41/83/98/569418398.db2.gz RNHXFYPVUGECEU-SFHVURJKSA-N 1 0 407.518 2.523 10 0 HFAERO Cc1ccc(C)c(N2CC[NH+](CCCNC(=O)Cn3cc4c(n3)CC[C@@H](C)C4)CC2)c1 ZINC000004918029 132294189 /nfs/dbraw/zinc/29/41/89/132294189.db2.gz KMCFWEITYMYGNM-LJQANCHMSA-N 1 0 423.605 2.953 10 0 HFAERO CCC1(CC)C(=O)N(C)C(=O)N(CCCC[NH+]2CCN(c3ccccc3)CC2)C1=O ZINC000007498864 132324745 /nfs/dbraw/zinc/32/47/45/132324745.db2.gz LWNJWDRRKAMFFK-UHFFFAOYSA-N 1 0 414.550 2.816 10 0 HFAERO COc1ccc(CC[N@H+](C)[C@H]2CCCN(C(=O)c3cccnc3OC)C2)cc1OC ZINC000012373797 558391125 /nfs/dbraw/zinc/39/11/25/558391125.db2.gz CNYRSECURACCMQ-SFHVURJKSA-N 1 0 413.518 2.887 10 0 HFAERO Cc1ccc2c(cc3c(=O)n(CC(=O)NCCC[NH+]4C[C@H](C)C[C@@H](C)C4)nc(C)n32)c1 ZINC000006749723 568458369 /nfs/dbraw/zinc/45/83/69/568458369.db2.gz DIVJXKHTOKDFRE-QZTJIDSGSA-N 1 0 423.561 2.750 10 0 HFAERO CC(C)COC[C@@H](O)C[NH+]1CCN(c2ccc(NC(=O)c3cccs3)cn2)CC1 ZINC000096280566 568717932 /nfs/dbraw/zinc/71/79/32/568717932.db2.gz ARGYFAJXUPSZHD-SFHVURJKSA-N 1 0 418.563 2.551 10 0 HFAERO Cc1nc2nc(CN)nn2c(C)c1CCC(=O)Nc1ccc(C[NH+]2CCCCC2)cc1 ZINC000009407436 569285055 /nfs/dbraw/zinc/28/50/55/569285055.db2.gz GYAKVFOGFLJOFQ-UHFFFAOYSA-N 1 0 421.549 2.757 10 0 HFAERO O=C(NCCCN1CC[NH+](Cc2ccccc2)CC1)c1nnc(-c2ccccc2)o1 ZINC000020851906 571314809 /nfs/dbraw/zinc/31/48/09/571314809.db2.gz VOHNQKMVCZRXNX-UHFFFAOYSA-N 1 0 405.502 2.674 10 0 HFAERO