smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1c(C)c[nH+]c(Cn2ccc3c2nc(N)nc3Cl)c1C ZINC000095563957 185380165 /nfs/dbraw/zinc/38/01/65/185380165.db2.gz LHLULKGITMTJMB-UHFFFAOYSA-N 1 1 317.780 2.736 1 0 DFAFMO C[C@]1(c2cccc(Br)c2)[NH+]=C(N)[C@H]2CCCCN21 ZINC000096906043 185390678 /nfs/dbraw/zinc/39/06/78/185390678.db2.gz QLBZERIANABSLV-OCCSQVGLSA-N 1 1 308.223 2.847 1 0 DFAFMO CC(C)C[N@H+]1CCCC2(CCN(C(=O)c3cccn3C)CC2)C1 ZINC000003955855 181058615 /nfs/dbraw/zinc/05/86/15/181058615.db2.gz ZIAQAHHBOSOTPA-UHFFFAOYSA-N 1 1 317.477 2.999 1 0 DFAFMO Cc1ccc2c(c1)N=C(N1CC[NH+](C)CC1)c1cccnc1O2 ZINC000013734590 181886251 /nfs/dbraw/zinc/88/62/51/181886251.db2.gz NDRLZNWSSNZRJD-UHFFFAOYSA-N 1 1 308.385 2.821 1 0 DFAFMO c1cnn(CCC[N@H+]2CCC[C@@H](N3CCc4ccccc4C3)C2)c1 ZINC000022925701 182341385 /nfs/dbraw/zinc/34/13/85/182341385.db2.gz YYACDOSVQPOTNC-HXUWFJFHSA-N 1 1 324.472 2.796 2 0 DFAFMO c1cnn(CCCN2CCC[C@@H]([N@@H+]3CCc4ccccc4C3)C2)c1 ZINC000022925701 182341386 /nfs/dbraw/zinc/34/13/86/182341386.db2.gz YYACDOSVQPOTNC-HXUWFJFHSA-N 1 1 324.472 2.796 2 0 DFAFMO c1cnn(CCCN2CCC[C@@H]([N@H+]3CCc4ccccc4C3)C2)c1 ZINC000022925701 182341387 /nfs/dbraw/zinc/34/13/87/182341387.db2.gz YYACDOSVQPOTNC-HXUWFJFHSA-N 1 1 324.472 2.796 2 0 DFAFMO C[C@H]1[C@@H]2Cc3ccc4c(=O)[nH]cnc4c3[C@@]1(C)CC[N@H+]2CC1CC1 ZINC000040404169 183062309 /nfs/dbraw/zinc/06/23/09/183062309.db2.gz TUTNDJCURTYMCS-APXLUKDGSA-N 1 1 323.440 2.857 1 0 DFAFMO O=c1cccc2n1C[C@H]1C[C@@H]2C[N@@H+](CCc2ccc(F)cc2)C1 ZINC000040428841 183065480 /nfs/dbraw/zinc/06/54/80/183065480.db2.gz YHUHIHBDSCJIJB-JKSUJKDBSA-N 1 1 312.388 2.649 1 0 DFAFMO CCC[N@H+]1CCCC[C@@]1(C)c1nc2c(cccc2C(N)=O)[nH]1 ZINC000040980912 183154398 /nfs/dbraw/zinc/15/43/98/183154398.db2.gz TUJCKTUZCVMCML-KRWDZBQOSA-N 1 1 300.406 2.773 1 0 DFAFMO Nc1[nH]cc(CCCNC(=O)Nc2ccc(F)c(Cl)c2)[nH+]1 ZINC000043022747 183330437 /nfs/dbraw/zinc/33/04/37/183330437.db2.gz VVDZNOUFZZJKHP-UHFFFAOYSA-N 1 1 311.748 2.539 1 0 DFAFMO Cc1ccc(N2CCN(CC[NH+]3Cc4ccccc4C3)C2=O)cn1 ZINC000043071702 183334525 /nfs/dbraw/zinc/33/45/25/183334525.db2.gz UDOMQVLKUAMGED-UHFFFAOYSA-N 1 1 322.412 2.648 1 0 DFAFMO COCCNC(=O)[C@]1(C)CCC[N@@H+](Cc2cc(C)ccc2C)C1 ZINC000061897838 184193783 /nfs/dbraw/zinc/19/37/83/184193783.db2.gz ORDZWPWAMFPTOA-LJQANCHMSA-N 1 1 318.461 2.668 3 0 DFAFMO CC(C)[N@H+]1CCC[C@@](C)(C(=O)Nc2ccc3c(c2)OCO3)C1 ZINC000061906815 184194585 /nfs/dbraw/zinc/19/45/85/184194585.db2.gz KWLTZWDXVDJMPP-QGZVFWFLSA-N 1 1 304.390 2.864 3 0 DFAFMO COc1ccc2c3c1O[C@@H]1C(OC)=CC[C@@H]4[C@@H](C2)[N@H+](C)CC[C@]314 ZINC000144132653 398904752 /nfs/dbraw/zinc/90/47/52/398904752.db2.gz XJZOLKDBHJPTAT-YJZQOORCSA-N 1 1 313.397 2.504 2 0 DFAFMO CC(=O)N1CCc2cc([C@H](O)C[N@H+](C)Cc3ccccc3)ccc21 ZINC000020287281 182203442 /nfs/dbraw/zinc/20/34/42/182203442.db2.gz MTTPYKQHSMFVID-HXUWFJFHSA-N 1 1 324.424 2.761 1 0 DFAFMO c1ccc2c(c1)OCc1ncccc1[C@H]2N[C@@H]1C[NH+]2CCC1CC2 ZINC000027864864 182494039 /nfs/dbraw/zinc/49/40/39/182494039.db2.gz RJMNODQBBOUNLZ-YLJYHZDGSA-N 1 1 321.424 2.747 1 0 DFAFMO C[N@@H+]1CCN2C(=O)OC(c3ccccc3)(c3ccccc3)[C@H]2C1 ZINC000042879028 183316290 /nfs/dbraw/zinc/31/62/90/183316290.db2.gz VEVHKVZYZSBOLK-QGZVFWFLSA-N 1 1 308.381 2.696 1 0 DFAFMO C[N@H+]1CCN2C(=O)OC(c3ccccc3)(c3ccccc3)[C@H]2C1 ZINC000042879028 183316291 /nfs/dbraw/zinc/31/62/91/183316291.db2.gz VEVHKVZYZSBOLK-QGZVFWFLSA-N 1 1 308.381 2.696 1 0 DFAFMO CCCNC(=O)Nc1nc([C@@H]([NH3+])c2ccc(OC)cc2)cs1 ZINC000061904547 184194004 /nfs/dbraw/zinc/19/40/04/184194004.db2.gz XWGQWAGISNBFOJ-ZDUSSCGKSA-N 1 1 320.418 2.731 3 0 DFAFMO CC(C)COCc1cncc2c1CC[N@H+](Cc1cnn(C)c1)C2 ZINC000096189327 257133551 /nfs/dbraw/zinc/13/35/51/257133551.db2.gz RQJNBYKFTDATJP-UHFFFAOYSA-N 1 1 314.433 2.546 1 0 DFAFMO CC(C)COCc1cncc2c1CC[N@@H+](Cc1cnn(C)c1)C2 ZINC000096189327 257133552 /nfs/dbraw/zinc/13/35/52/257133552.db2.gz RQJNBYKFTDATJP-UHFFFAOYSA-N 1 1 314.433 2.546 1 0 DFAFMO c1cncc(C[N@@H+]2C[C@@H]3CCC[C@H](CNc4cnccn4)[C@@H]3C2)c1 ZINC000253603396 257104274 /nfs/dbraw/zinc/10/42/74/257104274.db2.gz XYYDCUWDXWIJQL-SQNIBIBYSA-N 1 1 323.444 2.832 1 0 DFAFMO C/C=C(\C)C(=O)O[C@@H]1C[C@H]2C[C@@H](OC(=O)/C(C)=C/C)C[C@@H]1[N@H+]2C ZINC000095910805 560057712 /nfs/dbraw/zinc/05/77/12/560057712.db2.gz MJJVORBCNQQRMU-UWXIBPRXSA-N 1 1 321.417 2.609 1 0 biogenic,in-vitro DFAFMO NC(=O)c1cccc2nc(-c3cccc(C[NH+]4CCCC4)c3)[nH]c21 ZINC000026491090 581100516 /nfs/dbraw/zinc/10/05/16/581100516.db2.gz STWIULUGHIVKTP-UHFFFAOYSA-N 1 1 320.396 2.925 1 0 DFAFMO COC(=O)CCCC[C@@H]1c2cc(OC)c(OC)cc2CC[N@@H+]1C ZINC000096923190 185391609 /nfs/dbraw/zinc/39/16/09/185391609.db2.gz ACXNLUWADFUZTG-OAHLLOKOSA-N 1 1 321.417 2.966 1 0 DFAFMO Cn1cc(C[N@H+]2[C@@H]3CC[C@@H](C3)[C@@H]2COc2ccc(F)cc2)cn1 ZINC000019290624 182112703 /nfs/dbraw/zinc/11/27/03/182112703.db2.gz UKCQTJGDGHGAPE-LESCRADOSA-N 1 1 315.392 2.991 2 0 DFAFMO CCC1C(=O)[n+]2ccsc2N(Cc2cccc(Cl)c2)C1=O ZINC000040641066 183113392 /nfs/dbraw/zinc/11/33/92/183113392.db2.gz XBXQAPJSAAMGTL-GFCCVEGCSA-N 1 1 321.809 2.822 1 0 DFAFMO CC[C@]1(c2nc3c(cccc3C(N)=O)[nH]2)CCC[N@H+]1C(C)C ZINC000040974344 183153943 /nfs/dbraw/zinc/15/39/43/183153943.db2.gz XHKSZQPKWNRLCP-QGZVFWFLSA-N 1 1 300.406 2.771 1 0 DFAFMO O=C1[C@H]2C[N@H+]3CCC[C@]45CC[C@@]6(Nc7ccccc7[C@@]26[C@@H]34)[C@H]1C5 ZINC000001578717 560182583 /nfs/dbraw/zinc/18/25/83/560182583.db2.gz RFDVSXYPLPEIGZ-ZLARMEDBSA-N 1 1 306.409 2.566 1 0 biogenic,in-vitro DFAFMO C[C@]1(c2cccc(Br)c2)[NH+]=C(N)[C@@H]2CCCCN21 ZINC000096906045 185390771 /nfs/dbraw/zinc/39/07/71/185390771.db2.gz QLBZERIANABSLV-JSGCOSHPSA-N 1 1 308.223 2.847 1 0 DFAFMO CCC(CC)[N@H+]1CCN(CCc2ccccc2)[C@@H](CCO)C1 ZINC000022932956 182342331 /nfs/dbraw/zinc/34/23/31/182342331.db2.gz LTBKQXXYJUVLHQ-IBGZPJMESA-N 1 1 304.478 2.786 3 0 DFAFMO COCCC(=O)N1CC[C@@]2(C1)CCC[N@@H+](CC1CCCCC1)C2 ZINC000039557714 183020984 /nfs/dbraw/zinc/02/09/84/183020984.db2.gz JMVHCPWVRAOECD-IBGZPJMESA-N 1 1 322.493 2.918 1 0 DFAFMO c1c2c(cc3c1C[C@@H]1[NH2+][C@H]3Cc3cc4c(cc31)OCO4)OCO2 ZINC000027847933 560090817 /nfs/dbraw/zinc/09/08/17/560090817.db2.gz QFWIRSVIYQGEPI-KBPBESRZSA-N 1 1 309.321 2.628 1 0 biogenic,in-vitro DFAFMO COC(=O)N1CCC2(CCC[N@@H+](Cc3nccs3)C2)CC1 ZINC000003956292 181058513 /nfs/dbraw/zinc/05/85/13/181058513.db2.gz UIWUVOLTFDUWIJ-UHFFFAOYSA-N 1 1 309.435 2.588 1 0 DFAFMO CC(=O)N1CCc2cc(C(=O)C[NH+]3C[C@@H](C)C[C@H](C)C3)ccc21 ZINC000006737109 181379884 /nfs/dbraw/zinc/37/98/84/181379884.db2.gz MCDFPQPDHYTJJW-KBPBESRZSA-N 1 1 314.429 2.756 1 0 DFAFMO CC(C)n1cc(CN2CC[N@@H+](C)[C@@H](CCO)C2)c2ccccc21 ZINC000020863953 182250235 /nfs/dbraw/zinc/25/02/35/182250235.db2.gz NUHSFPCVQZCFES-KRWDZBQOSA-N 1 1 315.461 2.721 3 0 DFAFMO CC(C)n1cc(C[N@@H+]2CCN(C)[C@@H](CCO)C2)c2ccccc21 ZINC000020863953 182250237 /nfs/dbraw/zinc/25/02/37/182250237.db2.gz NUHSFPCVQZCFES-KRWDZBQOSA-N 1 1 315.461 2.721 3 0 DFAFMO CC(C)n1cc(C[N@H+]2CCN(C)[C@@H](CCO)C2)c2ccccc21 ZINC000020863953 182250239 /nfs/dbraw/zinc/25/02/39/182250239.db2.gz NUHSFPCVQZCFES-KRWDZBQOSA-N 1 1 315.461 2.721 3 0 DFAFMO COCCC(=O)N1CC[C@]2(C1)CCC[N@@H+](CC1CCCCC1)C2 ZINC000039557715 183021190 /nfs/dbraw/zinc/02/11/90/183021190.db2.gz JMVHCPWVRAOECD-LJQANCHMSA-N 1 1 322.493 2.918 1 0 DFAFMO CCCNC(=O)[C@]1(C)CCC[N@@H+](Cc2ccccc2N(C)C)C1 ZINC000061902882 184193450 /nfs/dbraw/zinc/19/34/50/184193450.db2.gz QWCIVAUSGYFEJW-LJQANCHMSA-N 1 1 317.477 2.881 3 0 DFAFMO CCCNC(=O)[C@]1(C)CCC[N@@H+](Cc2ccc3c(c2)OCO3)C1 ZINC000061905263 184194241 /nfs/dbraw/zinc/19/42/41/184194241.db2.gz CZLUYTCBEWWBFO-GOSISDBHSA-N 1 1 318.417 2.544 3 0 DFAFMO CN1OC[C@@H]2C[N@@H+](C)[C@H](c3cccc(Br)c3)C[C@@H]21 ZINC000061943077 184197794 /nfs/dbraw/zinc/19/77/94/184197794.db2.gz KCLXVTSSWHVWBN-UBHSHLNASA-N 1 1 311.223 2.688 3 0 DFAFMO C[C@@]1(c2cccc(Br)c2)[NH+]=C(N)[C@H]2CCCCN21 ZINC000096906044 185390791 /nfs/dbraw/zinc/39/07/91/185390791.db2.gz QLBZERIANABSLV-TZMCWYRMSA-N 1 1 308.223 2.847 1 0 DFAFMO CCOc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2C(=O)OC)[N@H+]3C)cc1 ZINC000073200070 191291669 /nfs/dbraw/zinc/29/16/69/191291669.db2.gz MHLJBHUTXVYXFH-SVGFKBNWSA-N 1 1 303.402 2.825 1 0 DFAFMO c1cnn(CCC[N@H+]2CCC[C@H](N3CCc4ccccc4C3)C2)c1 ZINC000022925706 182341463 /nfs/dbraw/zinc/34/14/63/182341463.db2.gz YYACDOSVQPOTNC-FQEVSTJZSA-N 1 1 324.472 2.796 2 0 DFAFMO c1cnn(CCCN2CCC[C@H]([N@@H+]3CCc4ccccc4C3)C2)c1 ZINC000022925706 182341465 /nfs/dbraw/zinc/34/14/65/182341465.db2.gz YYACDOSVQPOTNC-FQEVSTJZSA-N 1 1 324.472 2.796 2 0 DFAFMO c1cnn(CCCN2CCC[C@H]([N@H+]3CCc4ccccc4C3)C2)c1 ZINC000022925706 182341467 /nfs/dbraw/zinc/34/14/67/182341467.db2.gz YYACDOSVQPOTNC-FQEVSTJZSA-N 1 1 324.472 2.796 2 0 DFAFMO CCCNC(=O)[C@@]1(C)CCC[N@@H+](CCOc2ccccc2)C1 ZINC000061908762 184194810 /nfs/dbraw/zinc/19/48/10/184194810.db2.gz NDTWAYRLHWGQGV-SFHVURJKSA-N 1 1 304.434 2.694 3 0 DFAFMO CNC(=S)NCCCNc1cc[nH+]c2cc(Cl)ccc12 ZINC000064436749 184296354 /nfs/dbraw/zinc/29/63/54/184296354.db2.gz MVWCYWKGBJTWTK-UHFFFAOYSA-N 1 1 308.838 2.784 1 0 DFAFMO C[C@@H]1CCC[N@H+]1CCCOc1ccc(-c2ccc(=O)[nH]n2)cc1 ZINC000068250418 184492577 /nfs/dbraw/zinc/49/25/77/184492577.db2.gz XUKROCVZGZNGSI-CQSZACIVSA-N 1 1 313.401 2.690 1 0 investigational DFAFMO COc1cc2c3c(c1OC)[C@]1(C[C@H]3[N@@H+](C)CC2)CCC=C[C@@H]1O ZINC000095912407 560057165 /nfs/dbraw/zinc/05/71/65/560057165.db2.gz SWVBJVFCHJFRAZ-WTANOLMUSA-N 1 1 315.413 2.585 1 0 biogenic,in-vitro DFAFMO Cc1cccc(-c2nc3cccc(C(=O)NCC[NH+](C)C)c3[nH]2)c1 ZINC000001613470 180879073 /nfs/dbraw/zinc/87/90/73/180879073.db2.gz ROTUHCRDNIKGHB-UHFFFAOYSA-N 1 1 322.412 2.830 1 0 DFAFMO COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1c1ccc(F)cc1)[N@H+]2CCF ZINC000073198714 191291748 /nfs/dbraw/zinc/29/17/48/191291748.db2.gz FPNSLRWYOLCRFD-JJXSEGSLSA-N 1 1 309.356 2.905 1 0 DFAFMO COCCC[N@@H+](C)C1CCN(C(=O)Nc2ccc(F)cc2)CC1 ZINC000005135300 181208014 /nfs/dbraw/zinc/20/80/14/181208014.db2.gz HSCKVOSHGDUQNV-UHFFFAOYSA-N 1 1 323.412 2.790 3 0 DFAFMO CC[N@H+]1CCC[C@H]1CNC(=O)c1cc2ccc3cccnc3c2[nH]1 ZINC000020575407 182234875 /nfs/dbraw/zinc/23/48/75/182234875.db2.gz ICWDWHAIZVWIDH-HNNXBMFYSA-N 1 1 322.412 2.930 1 0 DFAFMO CCCc1cc(Cc2c[nH+]c(N)nc2N)c2cccnc2c1OC ZINC000039316018 183016131 /nfs/dbraw/zinc/01/61/31/183016131.db2.gz NFEVMZZGTJFTLX-UHFFFAOYSA-N 1 1 323.400 2.741 1 0 DFAFMO Cn1cc(CN2CC[C@@]3(C2)CCC[N@@H+](CC(C)(C)C)C3)cn1 ZINC000039515487 183019791 /nfs/dbraw/zinc/01/97/91/183019791.db2.gz AAWMCDUOGYHGBU-GOSISDBHSA-N 1 1 304.482 2.754 1 0 DFAFMO CNc1nc(NC[C@@H]2CC[N@@H+](C)C2)nc2ccc(Cl)cc21 ZINC000040392114 183060005 /nfs/dbraw/zinc/06/00/05/183060005.db2.gz WHDUNKYGGPSGFZ-JTQLQIEISA-N 1 1 305.813 2.689 1 0 DFAFMO C[NH+]1CCN(C[C@H](c2ccc(F)cc2)C2(O)CCCCC2)CC1 ZINC000040394520 183060562 /nfs/dbraw/zinc/06/05/62/183060562.db2.gz GSZWPQINNYSRIQ-GOSISDBHSA-N 1 1 320.452 2.852 1 0 in-vitro DFAFMO Cc1ccc(Cn2nc(-c3nc(C[NH3+])no3)c3ccccc32)cc1 ZINC000040394907 183060621 /nfs/dbraw/zinc/06/06/21/183060621.db2.gz NATMFJFGFRKLDB-UHFFFAOYSA-N 1 1 319.368 2.902 1 0 DFAFMO C[N@H+]1CCc2cc(O)cc3c2[C@H]1Cc1cccc(OCCO)c1-3 ZINC000040410565 183062977 /nfs/dbraw/zinc/06/29/77/183062977.db2.gz FMNUYUVZQXAOTK-MRXNPFEDSA-N 1 1 311.381 2.515 1 0 DFAFMO CCC1C(=O)[n+]2ccsc2N(Cc2cccc(Cl)c2)C1=O ZINC000040641069 183113248 /nfs/dbraw/zinc/11/32/48/183113248.db2.gz XBXQAPJSAAMGTL-LBPRGKRZSA-N 1 1 321.809 2.822 1 0 DFAFMO COc1cc(Cc2c[nH+]c(N)nc2N)c(C2CCC2)cc1OC ZINC000040950877 183150571 /nfs/dbraw/zinc/15/05/71/183150571.db2.gz YXFWFTUMJXICLQ-UHFFFAOYSA-N 1 1 314.389 2.517 1 0 DFAFMO Oc1ccc(C[C@@H]2CNCC[N@H+]2CC2(c3ccccc3)CC2)cc1 ZINC000061711188 184184750 /nfs/dbraw/zinc/18/47/50/184184750.db2.gz PNWANAPQVIFWRQ-LJQANCHMSA-N 1 1 322.452 2.940 3 0 DFAFMO Oc1ccc(C[C@@H]2C[NH2+]CCN2CC2(c3ccccc3)CC2)cc1 ZINC000061711188 184184751 /nfs/dbraw/zinc/18/47/51/184184751.db2.gz PNWANAPQVIFWRQ-LJQANCHMSA-N 1 1 322.452 2.940 3 0 DFAFMO COc1cc2c(cc1O)[C@]13C[C@@H](OC)CC=C1CC[N@H+]3CCC2 ZINC000014721212 560224862 /nfs/dbraw/zinc/22/48/62/560224862.db2.gz JKBKYSIMIARAEZ-KXBFYZLASA-N 1 1 315.413 2.983 1 0 biogenic,in-vitro DFAFMO CC[C@@]12CCC[N@H+]3CC[C@@]4(O)c5ccccc5N(C(=O)CC1)[C@@]342 ZINC000096905606 185390646 /nfs/dbraw/zinc/39/06/46/185390646.db2.gz DUUKAPWRHRHNBO-GUDVDZBRSA-N 1 1 312.413 2.607 1 0 DFAFMO C[NH+]1CCN(CCCCN2c3cccc4cccc(c34)C2=O)CC1 ZINC000022930392 182341768 /nfs/dbraw/zinc/34/17/68/182341768.db2.gz NYKWIZDBKIIJPG-UHFFFAOYSA-N 1 1 323.440 2.828 1 0 DFAFMO COc1ccc([C@@H]2NC(=O)c3c(C)cc(C)[nH+]c3N2)cc1OC ZINC000040408574 183062500 /nfs/dbraw/zinc/06/25/00/183062500.db2.gz YYXIHXKHVZOLIX-HNNXBMFYSA-N 1 1 313.357 2.570 1 0 DFAFMO CCC1=N[C@]2(CC[C@H]3C[N@@H+](CC4CC4)C[C@H]32)C(=O)N1CC1CC1 ZINC000299842024 257103663 /nfs/dbraw/zinc/10/36/63/257103663.db2.gz IUEPBLXZXSIBLN-FCEWJHQRSA-N 1 1 315.461 2.538 1 0 DFAFMO C/C=C1/C[N@@H+]2CC[C@@]34c5ccccc5NC3=C(C(=O)OC)[C@@H]1C[C@@H]24 ZINC000085487139 560076098 /nfs/dbraw/zinc/07/60/98/560076098.db2.gz AGZMFTKKLPHOMT-DKEATJHWSA-N 1 1 322.408 2.831 1 0 biogenic,in-vitro DFAFMO C[NH+]1CCN(C(=O)[C@@]2(c3ccccc3)C[C@@H]2c2ccccc2)CC1 ZINC000095556034 185379707 /nfs/dbraw/zinc/37/97/07/185379707.db2.gz MLIHDSVHTICHFF-TZIWHRDSSA-N 1 1 320.436 2.886 1 0 DFAFMO [NH3+]CCN1C(=O)SC(=CCCc2ccc(Cl)cc2)C1=O ZINC000082157396 185174047 /nfs/dbraw/zinc/17/40/47/185174047.db2.gz WXJRSAKBKMIILB-BASWHVEKSA-N 1 1 310.806 2.811 1 0 DFAFMO C[C@@]1(c2cccc(Br)c2)[NH+]=C(N)[C@@H]2CCCCN21 ZINC000096906046 185390814 /nfs/dbraw/zinc/39/08/14/185390814.db2.gz QLBZERIANABSLV-GXTWGEPZSA-N 1 1 308.223 2.847 1 0 DFAFMO C[NH2+]Cc1nc2nc(C)cc(Nc3ccc(Cl)cc3)n2n1 ZINC000073314723 191303558 /nfs/dbraw/zinc/30/35/58/191303558.db2.gz YAKGNAYRSASROD-UHFFFAOYSA-N 1 1 302.769 2.549 1 0 DFAFMO CC(=O)N1CCc2cc(C(=O)C[N@H+]3C[C@H](C)C[C@H](C)C3)ccc21 ZINC000006737108 181379820 /nfs/dbraw/zinc/37/98/20/181379820.db2.gz MCDFPQPDHYTJJW-OKILXGFUSA-N 1 1 314.429 2.756 1 0 DFAFMO CC(=O)N1CCc2cc(C(=O)C[N@@H+]3C[C@H](C)C[C@H](C)C3)ccc21 ZINC000006737108 181379822 /nfs/dbraw/zinc/37/98/22/181379822.db2.gz MCDFPQPDHYTJJW-OKILXGFUSA-N 1 1 314.429 2.756 1 0 DFAFMO CCCCC[N@H+]1CCc2nc(-c3cccnc3)[nH]c(=O)c2CC1 ZINC000019502213 182125737 /nfs/dbraw/zinc/12/57/37/182125737.db2.gz HCPPNJQIXDXWIM-UHFFFAOYSA-N 1 1 312.417 2.835 2 0 DFAFMO COc1ccc([C@@H](C)C(=O)OC2C[C@H]3CC[C@@H](C2)[N@@H+]3C)cc1 ZINC000029404092 182564316 /nfs/dbraw/zinc/56/43/16/182564316.db2.gz VZQHPEXVJMIOGM-XIWBLNCNSA-N 1 1 303.402 2.967 1 0 DFAFMO Cn1cc(CN2CC[C@]3(C2)CCC[N@@H+](CC(C)(C)C)C3)cn1 ZINC000039515488 183019070 /nfs/dbraw/zinc/01/90/70/183019070.db2.gz AAWMCDUOGYHGBU-SFHVURJKSA-N 1 1 304.482 2.754 1 0 DFAFMO CNc1nc(NC[C@H]2CC[N@@H+](C)C2)nc2ccc(Cl)cc21 ZINC000040392117 183060016 /nfs/dbraw/zinc/06/00/16/183060016.db2.gz WHDUNKYGGPSGFZ-SNVBAGLBSA-N 1 1 305.813 2.689 1 0 DFAFMO Cc1ccccc1Cn1nc(-c2nc(C[NH3+])no2)c2ccccc21 ZINC000040394905 183060639 /nfs/dbraw/zinc/06/06/39/183060639.db2.gz VNRIKBRXURWTIN-UHFFFAOYSA-N 1 1 319.368 2.902 1 0 DFAFMO CCNC(=O)[C@@]1(C)CCC[N@@H+](CCOc2ccc(Cl)cc2)C1 ZINC000061898101 184193447 /nfs/dbraw/zinc/19/34/47/184193447.db2.gz DMFPGCWXVLCDHD-KRWDZBQOSA-N 1 1 324.852 2.957 3 0 DFAFMO C[C@@H]([C@H](O)c1cccc(O)c1)[N@@H+](C)CCc1cccc(O)c1 ZINC000085486975 560076088 /nfs/dbraw/zinc/07/60/88/560076088.db2.gz MIYFZRQLMPFNSJ-UGSOOPFHSA-N 1 1 301.386 2.694 1 0 biogenic,in-vitro DFAFMO Nc1nc2cc3c(cc2s1)CC[N@H+](Cc1cccnc1)CC3 ZINC000095582646 185381225 /nfs/dbraw/zinc/38/12/25/185381225.db2.gz JPKHZHOYEQNEDE-UHFFFAOYSA-N 1 1 310.426 2.874 1 0 DFAFMO Nc1nc2cc3c(cc2s1)CC[N@@H+](Cc1cccnc1)CC3 ZINC000095582646 185381226 /nfs/dbraw/zinc/38/12/26/185381226.db2.gz JPKHZHOYEQNEDE-UHFFFAOYSA-N 1 1 310.426 2.874 1 0 DFAFMO Nc1nc2cc3c(cc2s1)CC[N@H+](Cc1ccncc1)CC3 ZINC000095585239 185381766 /nfs/dbraw/zinc/38/17/66/185381766.db2.gz BRTSZCMNYQGHSJ-UHFFFAOYSA-N 1 1 310.426 2.874 1 0 DFAFMO Nc1nc2cc3c(cc2s1)CC[N@@H+](Cc1ccncc1)CC3 ZINC000095585239 185381767 /nfs/dbraw/zinc/38/17/67/185381767.db2.gz BRTSZCMNYQGHSJ-UHFFFAOYSA-N 1 1 310.426 2.874 1 0 DFAFMO Cc1nc2c(c(NCCc3ccccc3F)n1)CC[N@@H+](C)C2 ZINC000019286271 182112696 /nfs/dbraw/zinc/11/26/96/182112696.db2.gz BRXSPRBUTDEZQO-UHFFFAOYSA-N 1 1 300.381 2.567 2 0 DFAFMO Cc1nc2c(c(NCCc3ccccc3F)n1)CC[N@H+](C)C2 ZINC000019286271 182112698 /nfs/dbraw/zinc/11/26/98/182112698.db2.gz BRXSPRBUTDEZQO-UHFFFAOYSA-N 1 1 300.381 2.567 2 0 DFAFMO Cc1cccc(Cn2nc3ccccc3c2-c2nc(C[NH3+])no2)c1 ZINC000040875447 183145623 /nfs/dbraw/zinc/14/56/23/183145623.db2.gz BYOGGFYKPXEJFI-UHFFFAOYSA-N 1 1 319.368 2.902 1 0 DFAFMO COc1ccc(CN(C)C[C@@H]2CCCC[N@H+]2C)c(OC)c1OC ZINC000019740112 295125079 /nfs/dbraw/zinc/12/50/79/295125079.db2.gz XXRFGAABDWHRRQ-HNNXBMFYSA-N 1 1 322.449 2.629 2 0 DFAFMO Nc1nc2cc3c(cc2s1)CC[N@H+](Cc1ccccn1)CC3 ZINC000095584410 185381524 /nfs/dbraw/zinc/38/15/24/185381524.db2.gz AXPYIOMRILIFDB-UHFFFAOYSA-N 1 1 310.426 2.874 1 0 DFAFMO Nc1nc2cc3c(cc2s1)CC[N@@H+](Cc1ccccn1)CC3 ZINC000095584410 185381525 /nfs/dbraw/zinc/38/15/25/185381525.db2.gz AXPYIOMRILIFDB-UHFFFAOYSA-N 1 1 310.426 2.874 1 0 DFAFMO COC(=O)CCCC[C@H]1c2cc(OC)c(OC)cc2CC[N@@H+]1C ZINC000096923189 185391601 /nfs/dbraw/zinc/39/16/01/185391601.db2.gz ACXNLUWADFUZTG-HNNXBMFYSA-N 1 1 321.417 2.966 1 0 DFAFMO CC[N@@H+](C)C[C@@H]1C(=O)O[C@@H]2[C@@H]3O[C@]3(C)CC/C=C(\C)CC[C@@H]12 ZINC000139827378 186024389 /nfs/dbraw/zinc/02/43/89/186024389.db2.gz IOJRINOHGKXMLW-JAOVYUKBSA-N 1 1 307.434 2.774 1 0 DFAFMO O=C(OC[C@@H]1CC[N@H+]2CCC[C@@H]12)c1cc(Cl)cn2ccnc12 ZINC000013681108 181878496 /nfs/dbraw/zinc/87/84/96/181878496.db2.gz JVMOCSXJYUVGSO-FZMZJTMJSA-N 1 1 319.792 2.629 1 0 DFAFMO CCCNC(=O)[C@@]1(C)CCC[N@@H+](Cc2ccc3c(c2)OCO3)C1 ZINC000061905264 184194230 /nfs/dbraw/zinc/19/42/30/184194230.db2.gz CZLUYTCBEWWBFO-SFHVURJKSA-N 1 1 318.417 2.544 3 0 DFAFMO [NH3+][C@@H](c1nc(-c2cncnc2)cs1)c1ccc(F)c(F)c1 ZINC000061925720 184195581 /nfs/dbraw/zinc/19/55/81/184195581.db2.gz OTJQKIYCNTYXLO-CYBMUJFWSA-N 1 1 304.325 2.926 3 0 DFAFMO COCCNC(=O)[C@@]1(C)CC[N@@H+](Cc2ccc(C(C)C)cc2)C1 ZINC000061930782 184196163 /nfs/dbraw/zinc/19/61/63/184196163.db2.gz UPBINMSRBZXZLA-IBGZPJMESA-N 1 1 318.461 2.785 3 0 DFAFMO COc1cc2c(cc1OC)[C@H]1[C@@H]3C(=CC[N@H+]3CC2)C=C[C@H]1OC ZINC000085506231 560074598 /nfs/dbraw/zinc/07/45/98/560074598.db2.gz GMFNJYPJDDUALV-LZQZEXGQSA-N 1 1 313.397 2.539 1 0 biogenic,in-vitro DFAFMO Cc1noc(C)c1C(=O)N1CCC[C@@]2(CC[N@H+](CC(C)C)C2)C1 ZINC000003955985 181058759 /nfs/dbraw/zinc/05/87/59/181058759.db2.gz HFCAOQMJFHGRGW-SFHVURJKSA-N 1 1 319.449 2.876 1 0 DFAFMO CCC[N@H+]1C[C@@H]2CCC[C@@]3(C1)C(=O)NC1(CCCCC1)N=C23 ZINC000002700784 283354673 /nfs/dbraw/zinc/35/46/73/283354673.db2.gz NDSKNSYQFVBUKC-YOEHRIQHSA-N 1 1 303.450 2.730 1 0 DFAFMO C[NH+]1CCN(Cc2nc3c(s2)CCc2sccc2-3)CC1 ZINC000019365604 182119454 /nfs/dbraw/zinc/11/94/54/182119454.db2.gz IGQQEXBCWMXBBN-UHFFFAOYSA-N 1 1 305.472 2.718 1 0 DFAFMO Cc1ccsc1C[N@@H+]1CCC[C@H](N2CCC(CO)CC2)C1 ZINC000020534249 182228025 /nfs/dbraw/zinc/22/80/25/182228025.db2.gz YTWMGOYGESEWCL-INIZCTEOSA-N 1 1 308.491 2.725 1 0 DFAFMO Cc1ccsc1C[N@H+]1CCC[C@H](N2CCC(CO)CC2)C1 ZINC000020534249 182228027 /nfs/dbraw/zinc/22/80/27/182228027.db2.gz YTWMGOYGESEWCL-INIZCTEOSA-N 1 1 308.491 2.725 1 0 DFAFMO C[C@H]1OC=C(CO)[C@H]2C[C@H]3c4[nH]c5ccccc5c4CC[N@H+]3C[C@H]12 ZINC000040466413 183072846 /nfs/dbraw/zinc/07/28/46/183072846.db2.gz TXYQVRGSLNGUJS-LOFBVBFDSA-N 1 1 324.424 2.998 1 0 DFAFMO COc1cc(O)cc2c1CC[N@@H+]1CCC3=CC[C@H](OC)C[C@]321 ZINC000095910142 560059043 /nfs/dbraw/zinc/05/90/43/560059043.db2.gz RDXIEGVPUDECJS-KSSFIOAISA-N 1 1 301.386 2.593 1 0 biogenic,in-vitro DFAFMO CCc1ncc(C[NH+]2CCC(c3cc(=O)cc(C)[nH]3)CC2)cn1 ZINC000019523354 182128121 /nfs/dbraw/zinc/12/81/21/182128121.db2.gz QOJJHXMIAHMSPS-UHFFFAOYSA-N 1 1 312.417 2.828 2 0 DFAFMO Cc1c2c(c(C)c(O)c1C)[C@H](CN1CC[NH+](C)CC1)C(C)(C)O2 ZINC000022444742 182321535 /nfs/dbraw/zinc/32/15/35/182321535.db2.gz PDDUBUNHOQKCOS-HNNXBMFYSA-N 1 1 318.461 2.819 1 0 DFAFMO CC(C)[N@H+]1CCC[C@H](c2nc3c(cccc3C(N)=O)[nH]2)CC1 ZINC000040392839 183060658 /nfs/dbraw/zinc/06/06/58/183060658.db2.gz FXBMDRVJDXWALE-LBPRGKRZSA-N 1 1 300.406 2.640 1 0 DFAFMO CC(C)[N@@H+]1CCC[C@H](c2nc3cccc(C(N)=O)c3[nH]2)CC1 ZINC000040392839 183060660 /nfs/dbraw/zinc/06/06/60/183060660.db2.gz FXBMDRVJDXWALE-LBPRGKRZSA-N 1 1 300.406 2.640 1 0 DFAFMO CC(C)[N@H+]1CCC[C@H](c2nc3cccc(C(N)=O)c3[nH]2)CC1 ZINC000040392839 183060662 /nfs/dbraw/zinc/06/06/62/183060662.db2.gz FXBMDRVJDXWALE-LBPRGKRZSA-N 1 1 300.406 2.640 1 0 DFAFMO Cc1nc(Nc2cnccn2)cc([C@H]2CCC[N@H+](C(C)C)C2)n1 ZINC000072360150 191130939 /nfs/dbraw/zinc/13/09/39/191130939.db2.gz SRFJBNWYWLZGPM-AWEZNQCLSA-N 1 1 312.421 2.906 1 0 DFAFMO COCC(=O)N1CCC2(CCC[N@@H+](Cc3ccccc3)C2)CC1 ZINC000004238100 181086877 /nfs/dbraw/zinc/08/68/77/181086877.db2.gz TXJWHLXWWHOMOT-UHFFFAOYSA-N 1 1 316.445 2.538 1 0 DFAFMO Cc1csc(-c2[nH+]c(N)[nH]c2-c2ccc3c(c2)OCO3)n1 ZINC000073389774 191311386 /nfs/dbraw/zinc/31/13/86/191311386.db2.gz VYIPRPUNIQBGCD-UHFFFAOYSA-N 1 1 300.343 2.820 1 0 DFAFMO COc1ccc2c(c1)[C@H]([NH+]1CCN(C(=O)C3CC3)CC1)CCC2 ZINC000013488642 181855310 /nfs/dbraw/zinc/85/53/10/181855310.db2.gz JLZABXYKBSYAFM-GOSISDBHSA-N 1 1 314.429 2.627 1 0 DFAFMO CN(C)CC[N@H+](C)C1CCN(Cc2cc3ccccc3o2)CC1 ZINC000019582434 182132530 /nfs/dbraw/zinc/13/25/30/182132530.db2.gz WFUZMOZICUKGCW-UHFFFAOYSA-N 1 1 315.461 2.891 2 0 DFAFMO CN(C)CC[N@@H+](C)C1CCN(Cc2cc3ccccc3o2)CC1 ZINC000019582434 182132531 /nfs/dbraw/zinc/13/25/31/182132531.db2.gz WFUZMOZICUKGCW-UHFFFAOYSA-N 1 1 315.461 2.891 2 0 DFAFMO [NH3+]Cc1noc(-c2nn(CCc3ccccc3)c3ccccc32)n1 ZINC000040891525 183146356 /nfs/dbraw/zinc/14/63/56/183146356.db2.gz ZXTLABBYSGWDFY-UHFFFAOYSA-N 1 1 319.368 2.788 1 0 DFAFMO NC(=O)c1cccc2nc(-c3ccc(C4CC[NH2+]CC4)cc3)[nH]c21 ZINC000049067301 183709868 /nfs/dbraw/zinc/70/98/68/183709868.db2.gz FJMYVHKWFNIERC-UHFFFAOYSA-N 1 1 320.396 2.796 1 0 DFAFMO CN(C)C(=O)[C@@H]1[C@@H]2CC[C@H](C[C@@H]1c1ccc(Cl)cc1)[N@H+]2C ZINC000058498230 184120528 /nfs/dbraw/zinc/12/05/28/184120528.db2.gz CNOYGCOPXSTHED-WCVJEAGWSA-N 1 1 306.837 2.995 1 0 DFAFMO C[C@@H](CO)[C@H]1CC[C@@H](C)[C@@H](N(C)c2[nH+]cnc3[nH]ccc32)C1 ZINC000066258595 184399365 /nfs/dbraw/zinc/39/93/65/184399365.db2.gz OTKXTQXJUVNMLT-OSFYFWSMSA-N 1 1 302.422 2.827 1 0 DFAFMO Cc1ccc(C[N@@H+]2Cc3cnn(C)c3[C@@H](COCC3CC3)C2)o1 ZINC000096086905 257135015 /nfs/dbraw/zinc/13/50/15/257135015.db2.gz HRBCZLYJTCIPCU-MRXNPFEDSA-N 1 1 315.417 2.848 1 0 DFAFMO Cc1ccc(C[N@H+]2Cc3cnn(C)c3[C@@H](COCC3CC3)C2)o1 ZINC000096086905 257135016 /nfs/dbraw/zinc/13/50/16/257135016.db2.gz HRBCZLYJTCIPCU-MRXNPFEDSA-N 1 1 315.417 2.848 1 0 DFAFMO CCOc1cccc(-c2nc(CN3CCC[N@@H+](C)CC3)co2)c1 ZINC000072102695 191036508 /nfs/dbraw/zinc/03/65/08/191036508.db2.gz XWNRIEYCWFSYDO-UHFFFAOYSA-N 1 1 315.417 2.878 1 0 DFAFMO CC(C)C[N@H+]1CC[C@]2(C1)CCCN(C(=O)c1ccncc1)C2 ZINC000003956012 181058968 /nfs/dbraw/zinc/05/89/68/181058968.db2.gz IJGJSVVUKVPMGI-SFHVURJKSA-N 1 1 301.434 2.666 1 0 DFAFMO C[C@@H]1CCC[N@H+]1CCCOc1ccc(C2=NNC(=O)CC2)cc1 ZINC000073222772 191294343 /nfs/dbraw/zinc/29/43/43/191294343.db2.gz PXYUUQSMMYUYSP-CQSZACIVSA-N 1 1 315.417 2.554 1 0 DFAFMO Cc1csc(-c2nc(C[NH3+])[nH]c2-c2ccc3c(c2)OCO3)n1 ZINC000073312217 191303291 /nfs/dbraw/zinc/30/32/91/191303291.db2.gz MBTAXWYDKFCVAW-UHFFFAOYSA-N 1 1 314.370 2.696 1 0 DFAFMO Cn1ccnc1C1(O)[C@@H]2CCC[C@H]1C[N@H+](CC1CCCCC1)C2 ZINC000019291361 182113703 /nfs/dbraw/zinc/11/37/03/182113703.db2.gz HCYSJLZFDNEJQL-JJTKIYQPSA-N 1 1 317.477 2.920 2 0 DFAFMO Cn1cc(CNCC2([NH+]3CCCCC3)Cc3ccccc3C2)cn1 ZINC000019739770 182141201 /nfs/dbraw/zinc/14/12/01/182141201.db2.gz NLMQWKAHOQBLAB-UHFFFAOYSA-N 1 1 324.472 2.533 2 0 DFAFMO CCN(CCOC)C[C@H]1CCC[N@@H+](C2Cc3ccccc3C2)C1 ZINC000020455698 182219271 /nfs/dbraw/zinc/21/92/71/182219271.db2.gz DMWWQLNFSALCOF-QGZVFWFLSA-N 1 1 316.489 2.834 2 0 DFAFMO CCN(CCOC)C[C@H]1CCC[N@H+](C2Cc3ccccc3C2)C1 ZINC000020455698 182219273 /nfs/dbraw/zinc/21/92/73/182219273.db2.gz DMWWQLNFSALCOF-QGZVFWFLSA-N 1 1 316.489 2.834 2 0 DFAFMO C[C@H](CC[NH2+]C1CCCC1)c1nc2cccc(C(N)=O)c2[nH]1 ZINC000040936761 183149146 /nfs/dbraw/zinc/14/91/46/183149146.db2.gz NPMJSVQNMVYLOG-LLVKDONJSA-N 1 1 300.406 2.688 1 0 DFAFMO Cc1cccc(-c2cc(N3CCC[N@H+](C)CC3)n3nccc3n2)c1 ZINC000061926035 184195639 /nfs/dbraw/zinc/19/56/39/184195639.db2.gz FZCCPJAASFEUTL-UHFFFAOYSA-N 1 1 321.428 2.847 3 0 DFAFMO CC[NH+]1CCN(C(=O)c2cn(C(C)(C)C)c3ncccc23)CC1 ZINC000072322865 191122156 /nfs/dbraw/zinc/12/21/56/191122156.db2.gz UMSGVHBHXOWNJW-UHFFFAOYSA-N 1 1 314.433 2.569 2 0 DFAFMO C[N@@H+]1[C@@H]2CC[C@H]1CC(OC(=O)[C@@H](CO)c1ccc(Cl)cc1)C2 ZINC000005967187 181301918 /nfs/dbraw/zinc/30/19/18/181301918.db2.gz OLUBFGKMXSPBNJ-QXULXFAOSA-N 1 1 323.820 2.584 1 0 DFAFMO NC(=[NH2+])c1ccc2nc(C3=NNC(c4ccccc4)C3=O)[nH]c2c1 ZINC000016052038 182031125 /nfs/dbraw/zinc/03/11/25/182031125.db2.gz CKSIVONWCYACAP-UHFFFAOYSA-N 1 1 318.340 2.610 1 0 in-vivo DFAFMO CC1CCC(C[NH2+]Cc2cccnc2N(C)C)(N(C)C)CC1 ZINC000019495943 182124981 /nfs/dbraw/zinc/12/49/81/182124981.db2.gz XYHHYFYQLKXELU-UHFFFAOYSA-N 1 1 304.482 2.748 2 0 DFAFMO CCc1ccc(CNC(=O)c2cc(C[NH+]3CCCC3)on2)cc1 ZINC000021540882 182279919 /nfs/dbraw/zinc/27/99/19/182279919.db2.gz OOVFUYDHQXHVOP-UHFFFAOYSA-N 1 1 313.401 2.763 2 0 DFAFMO NC(=O)c1cccc2nc(C3CC[NH+](C4CCCC4)CC3)[nH]c21 ZINC000040835180 183140198 /nfs/dbraw/zinc/14/01/98/183140198.db2.gz XAYSTJWGYXJQIP-UHFFFAOYSA-N 1 1 312.417 2.784 1 0 DFAFMO CCC[N@H+]1CCCC[C@]1(C)c1nc2c(cccc2C(N)=O)[nH]1 ZINC000040980913 183154713 /nfs/dbraw/zinc/15/47/13/183154713.db2.gz TUJCKTUZCVMCML-QGZVFWFLSA-N 1 1 300.406 2.773 1 0 DFAFMO Cc1n[nH]c(C(C)C)c1-c1ccnc(NC2CC[NH+](C)CC2)n1 ZINC000064235658 184293102 /nfs/dbraw/zinc/29/31/02/184293102.db2.gz XVSGVXXZKSGHBM-UHFFFAOYSA-N 1 1 314.437 2.805 1 0 DFAFMO C[N@@H+]1C[C@H]2CN(c3ccc4c(c3)C(=O)c3ccccc3-4)C[C@H]2C1 ZINC000082150094 192362574 /nfs/dbraw/zinc/36/25/74/192362574.db2.gz BTYHECXMCMQKBV-OKILXGFUSA-N 1 1 304.393 2.896 1 0 DFAFMO COc1ccc2c3c1O[C@@H]1C(OC)=CC[C@H]4[C@@H](C2)[N@H+](C)CC[C@]314 ZINC000144132846 398904740 /nfs/dbraw/zinc/90/47/40/398904740.db2.gz XJZOLKDBHJPTAT-PRSFTHDCSA-N 1 1 313.397 2.504 2 0 DFAFMO C[N@@H+]1CCN2C(=O)OC(c3ccccc3)(c3ccccc3)[C@@H]2C1 ZINC000042879024 183316343 /nfs/dbraw/zinc/31/63/43/183316343.db2.gz VEVHKVZYZSBOLK-KRWDZBQOSA-N 1 1 308.381 2.696 1 0 DFAFMO C[N@H+]1CCN2C(=O)OC(c3ccccc3)(c3ccccc3)[C@@H]2C1 ZINC000042879024 183316344 /nfs/dbraw/zinc/31/63/44/183316344.db2.gz VEVHKVZYZSBOLK-KRWDZBQOSA-N 1 1 308.381 2.696 1 0 DFAFMO O=c1c2cc(F)ccc2nc2n1CC[N@H+](Cc1ccccc1)CC2 ZINC000019372438 275043091 /nfs/dbraw/zinc/04/30/91/275043091.db2.gz OXSUCHFCGLFGHR-UHFFFAOYSA-N 1 1 323.371 2.594 2 0 DFAFMO COC1=C(C)C(=O)O/C1=C1/O[C@@H]2CCC[N@H+]3CCC[C@H]3[C@H]2[C@@H]1C ZINC000038540460 560086083 /nfs/dbraw/zinc/08/60/83/560086083.db2.gz QOGDMMIESMJKJI-HCBUYMGTSA-N 1 1 319.401 2.585 1 0 biogenic,in-vitro DFAFMO C[N@@H+]1CCc2cc3c(c4c2[C@@H]1Cc1ccc2c(c1-4)OCO2)OCO3 ZINC000014618841 560223220 /nfs/dbraw/zinc/22/32/20/560223220.db2.gz KHTXSFOJUTYJHN-LBPRGKRZSA-N 1 1 323.348 2.896 1 0 biogenic,in-vitro DFAFMO C[N@H+]1CCc2cc3c(c4c2[C@@H]1Cc1ccc2c(c1-4)OCO2)OCO3 ZINC000014618841 560223221 /nfs/dbraw/zinc/22/32/21/560223221.db2.gz KHTXSFOJUTYJHN-LBPRGKRZSA-N 1 1 323.348 2.896 1 0 biogenic,in-vitro DFAFMO NC(=O)c1cccc2nc(-c3ccc(C[NH+]4CCCC4)cc3)[nH]c21 ZINC000026487667 581100552 /nfs/dbraw/zinc/10/05/52/581100552.db2.gz PQUJOEPQEJMLJQ-UHFFFAOYSA-N 1 1 320.396 2.925 1 0 DFAFMO NC(=O)c1cccc2nc(-c3ccc([C@@H]4CCC[NH2+]C4)cc3)[nH]c21 ZINC000049068899 581100577 /nfs/dbraw/zinc/10/05/77/581100577.db2.gz RJIYGYHNEKRSTG-CQSZACIVSA-N 1 1 320.396 2.796 1 0 DFAFMO C[NH+]1CCN(C(=O)[C@]2(c3ccccc3)C[C@@H]2c2ccccc2)CC1 ZINC000095556033 185379694 /nfs/dbraw/zinc/37/96/94/185379694.db2.gz MLIHDSVHTICHFF-CTNGQTDRSA-N 1 1 320.436 2.886 1 0 DFAFMO COc1ccccc1C[N@H+]1CCCC2(CCN(C(C)=O)CC2)C1 ZINC000003956174 181058991 /nfs/dbraw/zinc/05/89/91/181058991.db2.gz FOUYXHXNIXOSFO-UHFFFAOYSA-N 1 1 316.445 2.920 1 0 DFAFMO CC(=O)N1CCc2cc([C@@H](O)C[N@H+](C)Cc3ccccc3)ccc21 ZINC000020287283 182202986 /nfs/dbraw/zinc/20/29/86/182202986.db2.gz MTTPYKQHSMFVID-FQEVSTJZSA-N 1 1 324.424 2.761 1 0 DFAFMO Cc1ccc(C[N@@H+]2Cc3cnn(C)c3[C@H](COCC3CC3)C2)o1 ZINC000096086904 257135517 /nfs/dbraw/zinc/13/55/17/257135517.db2.gz HRBCZLYJTCIPCU-INIZCTEOSA-N 1 1 315.417 2.848 1 0 DFAFMO Cc1ccc(C[N@H+]2Cc3cnn(C)c3[C@H](COCC3CC3)C2)o1 ZINC000096086904 257135519 /nfs/dbraw/zinc/13/55/19/257135519.db2.gz HRBCZLYJTCIPCU-INIZCTEOSA-N 1 1 315.417 2.848 1 0 DFAFMO COc1cc2c3c(c1OC)C1(C[C@@H]3[N@@H+](C)CC2)CCC(O)CC1 ZINC000034304951 560087144 /nfs/dbraw/zinc/08/71/44/560087144.db2.gz PLVSBJVULVUXIK-BIWSTMPVSA-N 1 1 317.429 2.809 1 0 biogenic,in-vitro DFAFMO CC1(C)Cc2ccc(-c3cncnc3)cc2[C@@]2(COC(=[NH2+])N2)C1 ZINC000095602820 185382327 /nfs/dbraw/zinc/38/23/27/185382327.db2.gz INXKKZAEXZKHNZ-SFHVURJKSA-N 1 1 308.385 2.656 1 0 DFAFMO Cc1cccc(-c2nc(C[NH+]3CCC4(CC3)OCCO4)co2)c1 ZINC000072182937 191071838 /nfs/dbraw/zinc/07/18/38/191071838.db2.gz DUCJRFPDUUVPBV-UHFFFAOYSA-N 1 1 314.385 2.989 1 0 DFAFMO Cc1nc(Nc2cnccn2)cc([C@@H]2CCC[N@H+](C(C)C)C2)n1 ZINC000072360149 191129704 /nfs/dbraw/zinc/12/97/04/191129704.db2.gz SRFJBNWYWLZGPM-CQSZACIVSA-N 1 1 312.421 2.906 1 0 DFAFMO C[C@H]([NH2+]CCc1ccccc1)c1nc2cccc(C(N)=O)c2[nH]1 ZINC000040933309 183149387 /nfs/dbraw/zinc/14/93/87/183149387.db2.gz XXZQDOTXLCKCGB-LBPRGKRZSA-N 1 1 308.385 2.555 1 0 DFAFMO Cn1nc(COCC2CC2)c2c1CC[N@H+](Cc1cccs1)C2 ZINC000096091030 257134430 /nfs/dbraw/zinc/13/44/30/257134430.db2.gz POCVBJPXVGAZHL-UHFFFAOYSA-N 1 1 317.458 2.967 1 0 DFAFMO Cn1nc(COCC2CC2)c2c1CC[N@@H+](Cc1cccs1)C2 ZINC000096091030 257134432 /nfs/dbraw/zinc/13/44/32/257134432.db2.gz POCVBJPXVGAZHL-UHFFFAOYSA-N 1 1 317.458 2.967 1 0 DFAFMO COc1ccccc1C[N@H+]1CC[C@]2(C1)CCCN(C(C)=O)C2 ZINC000003955903 181059056 /nfs/dbraw/zinc/05/90/56/181059056.db2.gz AOKODIVKNFFKHZ-SFHVURJKSA-N 1 1 302.418 2.530 1 0 DFAFMO CCN(CCOC)C[C@@H]1CCC[N@@H+](C2Cc3ccccc3C2)C1 ZINC000020455697 182219444 /nfs/dbraw/zinc/21/94/44/182219444.db2.gz DMWWQLNFSALCOF-KRWDZBQOSA-N 1 1 316.489 2.834 2 0 DFAFMO CCN(CCOC)C[C@@H]1CCC[N@H+](C2Cc3ccccc3C2)C1 ZINC000020455697 182219446 /nfs/dbraw/zinc/21/94/46/182219446.db2.gz DMWWQLNFSALCOF-KRWDZBQOSA-N 1 1 316.489 2.834 2 0 DFAFMO CC[N@H+]1CCC[C@@H]1CNC(=O)c1cc2ccc3cccnc3c2[nH]1 ZINC000020575406 182235106 /nfs/dbraw/zinc/23/51/06/182235106.db2.gz ICWDWHAIZVWIDH-OAHLLOKOSA-N 1 1 322.412 2.930 1 0 DFAFMO CC(C)[NH+]1CCC(c2nc3cc(Cl)cc(C(N)=O)c3[nH]2)CC1 ZINC000040391465 183060155 /nfs/dbraw/zinc/06/01/55/183060155.db2.gz ZSACYEJSTFTIBG-UHFFFAOYSA-N 1 1 320.824 2.903 1 0 DFAFMO COCCNC(=O)[C@]1(C)CC[N@@H+](Cc2ccc(C(C)C)cc2)C1 ZINC000061930780 184196392 /nfs/dbraw/zinc/19/63/92/184196392.db2.gz UPBINMSRBZXZLA-LJQANCHMSA-N 1 1 318.461 2.785 3 0 DFAFMO NC(=[NH2+])c1ccc2nc(Cc3nc4cc(Cl)ccc4[nH]3)[nH]c2c1 ZINC000028569593 581101133 /nfs/dbraw/zinc/10/11/33/581101133.db2.gz KMDMKWVPTMWHPW-UHFFFAOYSA-N 1 1 324.775 2.967 1 0 DFAFMO NC(=[NH2+])c1ccc2[nH]c(Cc3nc4ccc(Cl)cc4[nH]3)nc2c1 ZINC000028569593 581101134 /nfs/dbraw/zinc/10/11/34/581101134.db2.gz KMDMKWVPTMWHPW-UHFFFAOYSA-N 1 1 324.775 2.967 1 0 DFAFMO Cc1cccc(C)c1NC(=O)[C@@H]1C[N@@H+](Cc2ccccc2)CCN1 ZINC000040847101 183140644 /nfs/dbraw/zinc/14/06/44/183140644.db2.gz FUGOUXNOEAVPOM-SFHVURJKSA-N 1 1 323.440 2.716 1 0 DFAFMO CC(C)([NH2+]CCc1ccccc1)c1nc2cccc(C(N)=O)c2[nH]1 ZINC000040919134 183149098 /nfs/dbraw/zinc/14/90/98/183149098.db2.gz GZKVRDGDEALMRH-UHFFFAOYSA-N 1 1 322.412 2.729 1 0 DFAFMO Oc1ccc2c(c1)CC[N@H+](CCCOc1ccccc1)C[C@@H]2O ZINC000064560874 184300302 /nfs/dbraw/zinc/30/03/02/184300302.db2.gz QAIBKBYIWSEHQG-IBGZPJMESA-N 1 1 313.397 2.753 1 0 DFAFMO Cc1ccc(N2CC[C@H]3[C@@H]2CC[N@H+]3Cc2ccsc2)nn1 ZINC000299841907 257103940 /nfs/dbraw/zinc/10/39/40/257103940.db2.gz BJBJTPSAQOAOQQ-GJZGRUSLSA-N 1 1 300.431 2.700 1 0 DFAFMO C[NH+]1CCN(C(=O)[C@]2(c3ccccc3)C[C@H]2c2ccccc2)CC1 ZINC000095556035 185379614 /nfs/dbraw/zinc/37/96/14/185379614.db2.gz MLIHDSVHTICHFF-FPOVZHCZSA-N 1 1 320.436 2.886 1 0 DFAFMO CCn1ncc(CN2C[C@@H]3CCC[N@H+]3C[C@H]2CCSC)c1C ZINC000019523984 182128170 /nfs/dbraw/zinc/12/81/70/182128170.db2.gz SHOYZNPCTFZTMP-DLBZAZTESA-N 1 1 322.522 2.613 2 0 DFAFMO COc1ccc(CN(C)C[C@H]2CCCC[N@H+]2C)c(OC)c1OC ZINC000019740114 182141284 /nfs/dbraw/zinc/14/12/84/182141284.db2.gz XXRFGAABDWHRRQ-OAHLLOKOSA-N 1 1 322.449 2.629 2 0 DFAFMO COc1ccc([C@H]2NC(=O)c3c(C)cc(C)[nH+]c3N2)cc1OC ZINC000040408570 183062296 /nfs/dbraw/zinc/06/22/96/183062296.db2.gz YYXIHXKHVZOLIX-OAHLLOKOSA-N 1 1 313.357 2.570 1 0 DFAFMO COc1cccc(-c2ccc(N3C[C@@H]4C[N@H+](C)C[C@@H]4C3)cn2)c1 ZINC000040428751 183065188 /nfs/dbraw/zinc/06/51/88/183065188.db2.gz QBEDGAVAEIGPTI-IYBDPMFKSA-N 1 1 309.413 2.755 1 0 DFAFMO Cc1cc(C)cc(-c2ccc(N3C[C@@H]4C[N@@H+](C)C[C@@H]4C3)nn2)c1 ZINC000040975056 183153857 /nfs/dbraw/zinc/15/38/57/183153857.db2.gz ZZRPGFZMSRAWMC-CALCHBBNSA-N 1 1 308.429 2.758 1 0 DFAFMO C[C@@H]1CO[C@@H](C)C[N@@H+]1C[C@H](O)COc1cccc2ccccc21 ZINC000043754737 183385255 /nfs/dbraw/zinc/38/52/55/183385255.db2.gz MBDOAYALEWVNQN-VYDXJSESSA-N 1 1 315.413 2.689 1 0 DFAFMO C[C@@H]1CO[C@@H](C)C[N@H+]1C[C@H](O)COc1cccc2ccccc21 ZINC000043754737 183385257 /nfs/dbraw/zinc/38/52/57/183385257.db2.gz MBDOAYALEWVNQN-VYDXJSESSA-N 1 1 315.413 2.689 1 0 DFAFMO Oc1ccc(C[C@H]2CNCC[N@H+]2CC2(c3ccccc3)CC2)cc1 ZINC000061711173 184184665 /nfs/dbraw/zinc/18/46/65/184184665.db2.gz PNWANAPQVIFWRQ-IBGZPJMESA-N 1 1 322.452 2.940 3 0 DFAFMO Oc1ccc(C[C@H]2C[NH2+]CCN2CC2(c3ccccc3)CC2)cc1 ZINC000061711173 184184667 /nfs/dbraw/zinc/18/46/67/184184667.db2.gz PNWANAPQVIFWRQ-IBGZPJMESA-N 1 1 322.452 2.940 3 0 DFAFMO CCCNC(=O)Nc1nc([C@H]([NH3+])c2ccc(OC)cc2)cs1 ZINC000061904546 184194356 /nfs/dbraw/zinc/19/43/56/184194356.db2.gz XWGQWAGISNBFOJ-CYBMUJFWSA-N 1 1 320.418 2.731 3 0 DFAFMO CC(=O)N1CCc2cc(C(=O)C[NH+]3C[C@H](C)C[C@@H](C)C3)ccc21 ZINC000006737110 181379994 /nfs/dbraw/zinc/37/99/94/181379994.db2.gz MCDFPQPDHYTJJW-ZIAGYGMSSA-N 1 1 314.429 2.756 1 0 DFAFMO CCCC[C@H]([C@H](CCCC)[NH+]1CCOCC1)N1CCOCC1 ZINC000022937601 182341731 /nfs/dbraw/zinc/34/17/31/182341731.db2.gz QNFHQKCOBSKHFR-HDICACEKSA-N 1 1 312.498 2.768 2 0 DFAFMO Cc1cccc(Cn2nc(-c3nc(C[NH3+])no3)c3ccccc32)c1 ZINC000040395695 183060711 /nfs/dbraw/zinc/06/07/11/183060711.db2.gz BNMKCPCRZMOAKU-UHFFFAOYSA-N 1 1 319.368 2.902 1 0 DFAFMO C[C@H]1[C@@H]2Cc3cc4nc[nH]c(=O)c4cc3[C@@]1(C)CC[N@H+]2CC1CC1 ZINC000040395429 183060715 /nfs/dbraw/zinc/06/07/15/183060715.db2.gz LRRPHMNOMKANOC-OPURJYLOSA-N 1 1 323.440 2.857 1 0 DFAFMO C[C@H]1[C@@H]2Cc3cc4[nH]c(=O)[nH]c4cc3[C@@]1(C)CC[N@H+]2CC1CC1 ZINC000040403862 183061368 /nfs/dbraw/zinc/06/13/68/183061368.db2.gz OLUCJWVQCYRBTG-AHYKXKOGSA-N 1 1 311.429 2.790 1 0 DFAFMO C[C@@H](CC[NH2+]C1CCCC1)c1nc2cccc(C(N)=O)c2[nH]1 ZINC000040936759 183149336 /nfs/dbraw/zinc/14/93/36/183149336.db2.gz NPMJSVQNMVYLOG-NSHDSACASA-N 1 1 300.406 2.688 1 0 DFAFMO CCCNC(=O)[C@@]1(C)CCC[N@@H+](Cc2ccccc2N(C)C)C1 ZINC000061902883 184193476 /nfs/dbraw/zinc/19/34/76/184193476.db2.gz QWCIVAUSGYFEJW-IBGZPJMESA-N 1 1 317.477 2.881 3 0 DFAFMO COc1cc2c3c(c1OC)[C@]1(C=C[C@@H](O)CC1)C[C@H]3[N@@H+](C)CC2 ZINC000095910236 560059007 /nfs/dbraw/zinc/05/90/07/560059007.db2.gz NOMYLKFWQVBRFB-LPMFXHHGSA-N 1 1 315.413 2.585 1 0 biogenic,in-vitro DFAFMO COc1cc(OC)cc(Oc2cc[nH+]c(N3CCOCC3)c2)c1 ZINC000095572193 185380492 /nfs/dbraw/zinc/38/04/92/185380492.db2.gz OLIFWRQUAXIKIP-UHFFFAOYSA-N 1 1 316.357 2.728 1 0 DFAFMO CCOc1ccc(C=O)cc1-c1cc2[nH+]c(N)nc(N)c2cc1C ZINC000072116215 191038411 /nfs/dbraw/zinc/03/84/11/191038411.db2.gz BDVALXKNVWZHIQ-UHFFFAOYSA-N 1 1 322.368 2.981 1 0 in-vitro DFAFMO CCC(=O)[C@@H]1[C@@H]2CC[C@H](C[C@@H]1OC(=O)c1ccccc1)[N@H+]2C ZINC000027414714 182471459 /nfs/dbraw/zinc/47/14/59/182471459.db2.gz CDISWMIAALSMLV-OHFALNGGSA-N 1 1 301.386 2.674 1 0 DFAFMO CC[N@@H+](Cc1ccncc1)[C@H]1CCCN(Cc2ccncc2)C1 ZINC000039413469 183017822 /nfs/dbraw/zinc/01/78/22/183017822.db2.gz JDXDCPBJXMCYMR-IBGZPJMESA-N 1 1 310.445 2.963 1 0 DFAFMO C[C@@H]1OC=C(CO)[C@H]2C[C@H]3c4[nH]c5ccccc5c4CC[N@H+]3C[C@@H]12 ZINC000040466411 183072751 /nfs/dbraw/zinc/07/27/51/183072751.db2.gz TXYQVRGSLNGUJS-JTZSMWBOSA-N 1 1 324.424 2.998 1 0 DFAFMO COCCNC(=O)[C@@]1(C)CCC[N@@H+](Cc2cc(C)ccc2C)C1 ZINC000061897840 184193551 /nfs/dbraw/zinc/19/35/51/184193551.db2.gz ORDZWPWAMFPTOA-IBGZPJMESA-N 1 1 318.461 2.668 3 0 DFAFMO Cc1nccc(NCc2cncc3c2CC[N@@H+](CC2CC2)C3)n1 ZINC000096189550 257133160 /nfs/dbraw/zinc/13/31/60/257133160.db2.gz ZBJSGCNUCWICQV-UHFFFAOYSA-N 1 1 309.417 2.560 1 0 DFAFMO O=C1[C@H]2C[N@@H+](Cc3cccs3)C[C@@H]2CN1c1ccsc1 ZINC000299824152 257103493 /nfs/dbraw/zinc/10/34/93/257103493.db2.gz HSIKGYAYZLBBNR-RISCZKNCSA-N 1 1 304.440 2.904 1 0 DFAFMO Cc1ccccc1-c1nc(C[NH+]2CCC3(CC2)OCCO3)co1 ZINC000072181952 191071790 /nfs/dbraw/zinc/07/17/90/191071790.db2.gz VJEYTHBAAVFCRF-UHFFFAOYSA-N 1 1 314.385 2.989 1 0 DFAFMO Cc1c[nH]c(CN[C@@H]2CCC[N@@H+](CCCc3ccccc3)C2)n1 ZINC000022851398 182336844 /nfs/dbraw/zinc/33/68/44/182336844.db2.gz PBYXGHXSIFMILC-GOSISDBHSA-N 1 1 312.461 2.905 2 0 DFAFMO Cc1c[nH]c(C[NH2+][C@@H]2CCCN(CCCc3ccccc3)C2)n1 ZINC000022851398 182336845 /nfs/dbraw/zinc/33/68/45/182336845.db2.gz PBYXGHXSIFMILC-GOSISDBHSA-N 1 1 312.461 2.905 2 0 DFAFMO C[NH+]1CCN(C[C@@H](c2ccc(F)cc2)C2(O)CCCCC2)CC1 ZINC000040394519 183060830 /nfs/dbraw/zinc/06/08/30/183060830.db2.gz GSZWPQINNYSRIQ-SFHVURJKSA-N 1 1 320.452 2.852 1 0 in-vitro DFAFMO C[C@H]1OC=C(CO)[C@H]2C[C@H]3c4[nH]c5ccccc5c4CC[N@H+]3C[C@@H]12 ZINC000040466409 183072337 /nfs/dbraw/zinc/07/23/37/183072337.db2.gz TXYQVRGSLNGUJS-JOCQJMSRSA-N 1 1 324.424 2.998 1 0 DFAFMO C[C@@H]([NH2+]CCc1ccccc1)c1nc2cccc(C(N)=O)c2[nH]1 ZINC000040933311 183149211 /nfs/dbraw/zinc/14/92/11/183149211.db2.gz XXZQDOTXLCKCGB-GFCCVEGCSA-N 1 1 308.385 2.555 1 0 DFAFMO CC(C)[N@H+]1CCC[C@](C)(C(=O)Nc2ccc3c(c2)OCO3)C1 ZINC000061906816 184194566 /nfs/dbraw/zinc/19/45/66/184194566.db2.gz KWLTZWDXVDJMPP-KRWDZBQOSA-N 1 1 304.390 2.864 3 0 DFAFMO C/C=C(\C)C(=O)O[C@H]1C[C@@H]2C[C@H](OC(=O)/C(C)=C/C)C[C@H]1[N@H+]2C ZINC000033830854 560088757 /nfs/dbraw/zinc/08/87/57/560088757.db2.gz MJJVORBCNQQRMU-AVNBRKTCSA-N 1 1 321.417 2.609 1 0 biogenic,in-vitro DFAFMO CC1(C)Cc2ccc(-c3cncnc3)cc2[C@]2(COC(=[NH2+])N2)C1 ZINC000095603468 185382494 /nfs/dbraw/zinc/38/24/94/185382494.db2.gz INXKKZAEXZKHNZ-GOSISDBHSA-N 1 1 308.385 2.656 1 0 DFAFMO COc1ccc2c(c1)C=C(CN1C[C@H]3CCC[N@H+]3C[C@@H]1C)CO2 ZINC000019575698 182130901 /nfs/dbraw/zinc/13/09/01/182130901.db2.gz GXVYHJKWSNYSAI-WMLDXEAASA-N 1 1 314.429 2.640 2 0 DFAFMO C=CC(=O)NC1=CC=C2N=CNC(=[NH+]c3cccc(Cl)c3)[C@@H]21 ZINC000040863150 183144652 /nfs/dbraw/zinc/14/46/52/183144652.db2.gz RTCNGBCVMDIFBX-HNNXBMFYSA-N 1 1 312.760 2.892 1 0 DFAFMO [NH3+][C@H](c1nc(-c2cncnc2)cs1)c1ccc(F)c(F)c1 ZINC000061925719 184195591 /nfs/dbraw/zinc/19/55/91/184195591.db2.gz OTJQKIYCNTYXLO-ZDUSSCGKSA-N 1 1 304.325 2.926 3 0 DFAFMO CC(C)[N@@H+]1CC[C@@]1(C)C(=O)Nc1cc(-c2ccccc2)nn1C ZINC000061926029 184195813 /nfs/dbraw/zinc/19/58/13/184195813.db2.gz RPLCBTWGKNPZSC-SFHVURJKSA-N 1 1 312.417 2.898 3 0 DFAFMO CC(C)[N@H+]1CC[C@@]1(C)C(=O)Nc1cc(-c2ccccc2)nn1C ZINC000061926029 184195815 /nfs/dbraw/zinc/19/58/15/184195815.db2.gz RPLCBTWGKNPZSC-SFHVURJKSA-N 1 1 312.417 2.898 3 0 DFAFMO Cc1noc(C)c1C[N@H+]1CC[C@@H]2O[C@H](COCC3CC3)CC[C@@H]21 ZINC000107204951 257121582 /nfs/dbraw/zinc/12/15/82/257121582.db2.gz YTJFDQWQDULTOL-SZMVWBNQSA-N 1 1 320.433 2.840 1 0 DFAFMO C1CC[N@H+]2C[C@]34C[C@H](C[C@@H]5CCCN([C@@H]6CCC[C@H]3N6)[C@H]54)[C@H]2C1 ZINC000095914186 560056010 /nfs/dbraw/zinc/05/60/10/560056010.db2.gz MRLGBUWOAFGOBH-GNKITCRMSA-N 1 1 315.505 2.813 1 0 biogenic,in-vitro DFAFMO CN(C(=O)c1ccc(-n2cccn2)cc1)[C@@H]1CC[N@H+](C2CCC2)C1 ZINC000072141364 191049922 /nfs/dbraw/zinc/04/99/22/191049922.db2.gz GMZPKGMWIYKNFL-GOSISDBHSA-N 1 1 324.428 2.571 1 0 DFAFMO CC(C)[N@H+]1CCC[C@@H](c2nc3c(cccc3C(N)=O)[nH]2)CC1 ZINC000040392840 183060781 /nfs/dbraw/zinc/06/07/81/183060781.db2.gz FXBMDRVJDXWALE-GFCCVEGCSA-N 1 1 300.406 2.640 1 0 DFAFMO CC(C)[N@@H+]1CCC[C@@H](c2nc3cccc(C(N)=O)c3[nH]2)CC1 ZINC000040392840 183060782 /nfs/dbraw/zinc/06/07/82/183060782.db2.gz FXBMDRVJDXWALE-GFCCVEGCSA-N 1 1 300.406 2.640 1 0 DFAFMO CC(C)[N@H+]1CCC[C@@H](c2nc3cccc(C(N)=O)c3[nH]2)CC1 ZINC000040392840 183060784 /nfs/dbraw/zinc/06/07/84/183060784.db2.gz FXBMDRVJDXWALE-GFCCVEGCSA-N 1 1 300.406 2.640 1 0 DFAFMO [NH3+]Cc1noc(-c2c3ccccc3nn2CCc2ccccc2)n1 ZINC000040891526 183146272 /nfs/dbraw/zinc/14/62/72/183146272.db2.gz PFTDNSUXTCAVTH-UHFFFAOYSA-N 1 1 319.368 2.788 1 0 DFAFMO COc1ccc([C@@H]2NC(=O)c3c(C)cc(C)[nH+]c3N2)c(OC)c1 ZINC000040896324 183147020 /nfs/dbraw/zinc/14/70/20/183147020.db2.gz WMMMTMGSSOMMQV-HNNXBMFYSA-N 1 1 313.357 2.570 1 0 DFAFMO CO[C@H]1CC=C2CC[N@H+]3CCCc4c5c(ccc4[C@]23C1)OCO5 ZINC000070454483 560048308 /nfs/dbraw/zinc/04/83/08/560048308.db2.gz INWABDLQHCTFEM-LIRRHRJNSA-N 1 1 313.397 2.998 1 0 biogenic,in-vitro DFAFMO Cc1ccc(-c2nc3ccc(N4CC[NH+](C)CC4)nc3[nH]2)s1 ZINC000095581146 185380962 /nfs/dbraw/zinc/38/09/62/185380962.db2.gz GWJMREKQQRLLIL-UHFFFAOYSA-N 1 1 313.430 2.747 1 0 DFAFMO C[C@H]1CCC[N@H+]1CCCOc1ccc(C2=NNC(=O)CC2)cc1 ZINC000073222456 191294827 /nfs/dbraw/zinc/29/48/27/191294827.db2.gz PXYUUQSMMYUYSP-AWEZNQCLSA-N 1 1 315.417 2.554 1 0 DFAFMO C[NH2+]Cc1nc2nc(C)cc(Nc3cccc(Cl)c3)n2n1 ZINC000073312543 191303654 /nfs/dbraw/zinc/30/36/54/191303654.db2.gz OFGZXRHJGQOACI-UHFFFAOYSA-N 1 1 302.769 2.549 1 0 DFAFMO COc1ccc2c(c1)C=C(CN1C[C@@H]3CCC[N@H+]3C[C@@H]1C)CO2 ZINC000019575696 182131628 /nfs/dbraw/zinc/13/16/28/182131628.db2.gz GXVYHJKWSNYSAI-YOEHRIQHSA-N 1 1 314.429 2.640 2 0 DFAFMO CCc1cc2c(ncnc2N[C@@H](CC)C[NH+]2CCOCC2)s1 ZINC000021651688 182282800 /nfs/dbraw/zinc/28/28/00/182282800.db2.gz ITFFXCGBQXGDOP-LBPRGKRZSA-N 1 1 320.462 2.776 2 0 DFAFMO COc1ccc([C@H]2NC(=O)c3c(C)cc(C)[nH+]c3N2)c(OC)c1 ZINC000040896321 183147219 /nfs/dbraw/zinc/14/72/19/183147219.db2.gz WMMMTMGSSOMMQV-OAHLLOKOSA-N 1 1 313.357 2.570 1 0 DFAFMO C[NH+]1CCN(C[C@H](c2ccccc2F)C2(O)CCCCC2)CC1 ZINC000040895303 183147356 /nfs/dbraw/zinc/14/73/56/183147356.db2.gz BOSNDUJYWJDQRC-QGZVFWFLSA-N 1 1 320.452 2.852 1 0 DFAFMO C[NH+]1CCN(C[C@@H](c2ccccc2F)C2(O)CCCCC2)CC1 ZINC000040895300 183147413 /nfs/dbraw/zinc/14/74/13/183147413.db2.gz BOSNDUJYWJDQRC-KRWDZBQOSA-N 1 1 320.452 2.852 1 0 DFAFMO O=c1[nH]c2c(s1)c([C@@H](O)C[NH2+]C1CCCCCC1)ccc2O ZINC000058575353 184122842 /nfs/dbraw/zinc/12/28/42/184122842.db2.gz UAGOKWFSTFXQKW-ZDUSSCGKSA-N 1 1 322.430 2.641 1 0 DFAFMO COCCNC(=O)[C@@H]1CCC[N@@H+](Cc2ccc(Cl)cc2)CC1 ZINC000061905743 184194102 /nfs/dbraw/zinc/19/41/02/184194102.db2.gz ORRPOCIPDXFBNV-OAHLLOKOSA-N 1 1 324.852 2.705 3 0 DFAFMO COc1cc2c3c(c1OC)[C@]1(C=C[C@H](O)CC1)C[C@@H]3[N@@H+](C)CC2 ZINC000095909442 560059771 /nfs/dbraw/zinc/05/97/71/560059771.db2.gz NOMYLKFWQVBRFB-NJSLBKSFSA-N 1 1 315.413 2.585 1 0 biogenic,in-vitro DFAFMO COc1ccc(CC[N@H+]2CC[C@@H](O)[C@H]3CCCC[C@@H]32)cc1OC ZINC000004751296 181148231 /nfs/dbraw/zinc/14/82/31/181148231.db2.gz ZLUSDZFWNVWMLV-YESZJQIVSA-N 1 1 319.445 2.872 2 0 DFAFMO CCc1cc2c(ncnc2N[C@H](CC)C[NH+]2CCOCC2)s1 ZINC000021651692 182282834 /nfs/dbraw/zinc/28/28/34/182282834.db2.gz ITFFXCGBQXGDOP-GFCCVEGCSA-N 1 1 320.462 2.776 2 0 DFAFMO Nc1n[nH]c2ccc(-c3ccc(C[NH+]4CCOCC4)cc3)cc12 ZINC000040935640 183149406 /nfs/dbraw/zinc/14/94/06/183149406.db2.gz PEUXAHTWNCMVAB-UHFFFAOYSA-N 1 1 308.385 2.644 1 0 DFAFMO CCNC(=O)[C@]1(C)CCC[N@@H+](CCOc2ccc(Cl)cc2)C1 ZINC000061898100 184193513 /nfs/dbraw/zinc/19/35/13/184193513.db2.gz DMFPGCWXVLCDHD-QGZVFWFLSA-N 1 1 324.852 2.957 3 0 DFAFMO Oc1ccc2c(c1)CC[N@H+](CCCOc1ccccc1)C[C@H]2O ZINC000064560872 184300484 /nfs/dbraw/zinc/30/04/84/184300484.db2.gz QAIBKBYIWSEHQG-LJQANCHMSA-N 1 1 313.397 2.753 1 0 DFAFMO C[N@H+]1C[C@@H]2c3cc4c(cc3C[C@H]1c1cc3c(cc12)OCO3)OCO4 ZINC000095914792 560055356 /nfs/dbraw/zinc/05/53/56/560055356.db2.gz VCIZOTXPSIGTKG-CABCVRRESA-N 1 1 323.348 2.819 1 0 biogenic,in-vitro DFAFMO NC(=O)c1cccc2nc(-c3ccc([C@H]4CCC[NH2+]C4)cc3)[nH]c21 ZINC000049068901 581100468 /nfs/dbraw/zinc/10/04/68/581100468.db2.gz RJIYGYHNEKRSTG-AWEZNQCLSA-N 1 1 320.396 2.796 1 0 DFAFMO C[NH+]1CCN(C(=O)[C@@]2(c3ccccc3)C[C@H]2c2ccccc2)CC1 ZINC000095556036 185379578 /nfs/dbraw/zinc/37/95/78/185379578.db2.gz MLIHDSVHTICHFF-PZJWPPBQSA-N 1 1 320.436 2.886 1 0 DFAFMO Cc1cccc(C)c1NC(=O)[C@H]1C[N@@H+](Cc2ccccc2)CCN1 ZINC000040847103 183140875 /nfs/dbraw/zinc/14/08/75/183140875.db2.gz FUGOUXNOEAVPOM-GOSISDBHSA-N 1 1 323.440 2.716 1 0 DFAFMO C[N@H+]1CCCN(C(=O)Oc2ccc(Br)cc2)CC1 ZINC000043060849 183333938 /nfs/dbraw/zinc/33/39/38/183333938.db2.gz DOTIKDYEWUQJPV-UHFFFAOYSA-N 1 1 313.195 2.585 1 0 DFAFMO C[N@H+]1[C@@H]2CC[C@H]1[C@@H](c1nn[nH]n1)[C@@H](c1ccc(Cl)cc1)C2 ZINC000058608638 184124938 /nfs/dbraw/zinc/12/49/38/184124938.db2.gz YLPPOMPCVPFTDT-MQYQWHSLSA-N 1 1 303.797 2.587 1 0 DFAFMO CN(c1nc(-c2ccccc2O)nc2ccccc21)[C@H]1CC[NH2+]C1 ZINC000059278934 184136603 /nfs/dbraw/zinc/13/66/03/184136603.db2.gz AYYIXQFHFFXIFY-ZDUSSCGKSA-N 1 1 320.396 2.801 1 0 DFAFMO COCCNC(=O)[C@H]1CCC[N@@H+](Cc2ccc(Cl)cc2)CC1 ZINC000061905744 184194256 /nfs/dbraw/zinc/19/42/56/184194256.db2.gz ORRPOCIPDXFBNV-HNNXBMFYSA-N 1 1 324.852 2.705 3 0 DFAFMO CC(C)[N@@H+]1CC[C@]1(C)C(=O)Nc1cc(-c2ccccc2)nn1C ZINC000061926030 184195974 /nfs/dbraw/zinc/19/59/74/184195974.db2.gz RPLCBTWGKNPZSC-GOSISDBHSA-N 1 1 312.417 2.898 3 0 DFAFMO CC(C)[N@H+]1CC[C@]1(C)C(=O)Nc1cc(-c2ccccc2)nn1C ZINC000061926030 184195977 /nfs/dbraw/zinc/19/59/77/184195977.db2.gz RPLCBTWGKNPZSC-GOSISDBHSA-N 1 1 312.417 2.898 3 0 DFAFMO c1csc(C[N@@H+]2C[C@H]3COC[C@@]3(COc3cccnc3)C2)c1 ZINC000299842053 257103678 /nfs/dbraw/zinc/10/36/78/257103678.db2.gz CASNXUMVYOXGMP-WMLDXEAASA-N 1 1 316.426 2.671 1 0 DFAFMO C[N@@H+]1[C@@H]2CC[C@H]1CC(NC(=O)N1CC3(CC3)c3ccccc31)C2 ZINC000000024877 180670767 /nfs/dbraw/zinc/67/07/67/180670767.db2.gz CIJWBSBNKVHUBM-GOOCMWNKSA-N 1 1 311.429 2.873 1 0 DFAFMO COC[C@H]1CC2(C[N@H+]1C(C)C)CCN(c1ccccn1)CC2 ZINC000096240301 274051902 /nfs/dbraw/zinc/05/19/02/274051902.db2.gz KTKNWFLARCDSRI-MRXNPFEDSA-N 1 1 303.450 2.797 1 0 DFAFMO CC(C)C[N@H+]1CCCC2(CCN(C(=O)c3csnn3)CC2)C1 ZINC000003956244 181058726 /nfs/dbraw/zinc/05/87/26/181058726.db2.gz ZEFAJYQXQUQJPD-UHFFFAOYSA-N 1 1 322.478 2.512 1 0 DFAFMO COc1ccc(C(=O)N2CCC3(CCC[N@@H+](C)C3)CC2)cc1 ZINC000004238162 181087094 /nfs/dbraw/zinc/08/70/94/181087094.db2.gz DMTURMKMONHYLU-UHFFFAOYSA-N 1 1 302.418 2.643 1 0 DFAFMO COC(=O)c1nn(C(=[NH2+])c2ccc(Cl)cc2)c2c1CCC2 ZINC000005813529 181286435 /nfs/dbraw/zinc/28/64/35/181286435.db2.gz DOXXTSWCXKANMT-UHFFFAOYSA-N 1 1 303.749 2.685 1 0 DFAFMO Cc1ccccc1-c1cc(NC[C@@H](O)CO)c2ccccc2[nH+]1 ZINC000013818375 181901440 /nfs/dbraw/zinc/90/14/40/181901440.db2.gz APTBNFNEDBCXFD-CQSZACIVSA-N 1 1 308.381 2.975 1 0 DFAFMO Cc1ccsc1C[N@@H+]1CCC[C@@H](N2CCC(CO)CC2)C1 ZINC000020534248 182227500 /nfs/dbraw/zinc/22/75/00/182227500.db2.gz YTWMGOYGESEWCL-MRXNPFEDSA-N 1 1 308.491 2.725 1 0 DFAFMO Cc1ccsc1C[N@H+]1CCC[C@@H](N2CCC(CO)CC2)C1 ZINC000020534248 182227502 /nfs/dbraw/zinc/22/75/02/182227502.db2.gz YTWMGOYGESEWCL-MRXNPFEDSA-N 1 1 308.491 2.725 1 0 DFAFMO CC[C@@]1(c2nc3c(cccc3C(N)=O)[nH]2)CCC[N@H+]1C(C)C ZINC000040974346 183153757 /nfs/dbraw/zinc/15/37/57/183153757.db2.gz XHKSZQPKWNRLCP-KRWDZBQOSA-N 1 1 300.406 2.771 1 0 DFAFMO Oc1ccccc1-c1nc2ccccc2c(N[C@@H]2CC[NH2+]C2)n1 ZINC000059275533 184136556 /nfs/dbraw/zinc/13/65/56/184136556.db2.gz XVURFLCQTYKQLW-GFCCVEGCSA-N 1 1 306.369 2.776 1 0 DFAFMO CCN(CC)CC(C[NH+](CC)CC)NCc1ccc(OC)cc1 ZINC000066078340 184387347 /nfs/dbraw/zinc/38/73/47/184387347.db2.gz QPXMYWRKKKEPFJ-UHFFFAOYSA-N 1 1 321.509 2.837 1 0 DFAFMO