smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(c1ccc(F)cc1)N1CC[NH+](CC[C@@H]2CCc3occc3C2=O)CC1 ZINC000028701613 204886392 /nfs/dbraw/zinc/88/63/92/204886392.db2.gz HLANNHHKCDMRJS-HNNXBMFYSA-N 1 2 370.424 3.012 1 0 FGAFLO CCOc1cc[nH+]cc1NC(=O)c1ccnc2[nH]c(-c3cccnc3)nc21 ZINC000084759403 205662087 /nfs/dbraw/zinc/66/20/87/205662087.db2.gz AWRGNBUVZZRABP-UHFFFAOYSA-N 1 2 360.377 3.066 1 0 FGAFLO C[C@H](C(=O)N1C[C@@H](C)C[C@H](C)C1)[N@H+](C)CC(=O)Nc1ccc(Cl)cc1 ZINC000003327126 206161050 /nfs/dbraw/zinc/16/10/50/206161050.db2.gz GADQNENXJPHFCR-SOUVJXGZSA-N 1 2 365.905 3.103 1 0 FGAFLO C[C@H](C(=O)N1C[C@@H](C)C[C@H](C)C1)[N@@H+](C)CC(=O)Nc1ccc(Cl)cc1 ZINC000003327126 206161054 /nfs/dbraw/zinc/16/10/54/206161054.db2.gz GADQNENXJPHFCR-SOUVJXGZSA-N 1 2 365.905 3.103 1 0 FGAFLO O=C1c2ccccc2[C@@]([NH2+]CCO)(c2ccccc2)N1Cc1ccccc1 ZINC000040575660 205072582 /nfs/dbraw/zinc/07/25/82/205072582.db2.gz YDEXYJLOXGPAIX-HSZRJFAPSA-N 1 2 358.441 3.126 1 0 FGAFLO COc1cc(NC(=O)[C@@H]2CS[C@H](c3ccccc3)[NH2+]2)cc(OC)c1OC ZINC000040393304 205068430 /nfs/dbraw/zinc/06/84/30/205068430.db2.gz IWJCWYIFERMWPN-IFXJQAMLSA-N 1 2 374.462 3.055 1 0 FGAFLO O=C1CC[C@@H]2C[N@H+]([C@@H]3c4ccc(Cl)cc4CCc4cccnc43)CCN12 ZINC000036289137 205009032 /nfs/dbraw/zinc/00/90/32/205009032.db2.gz XIMBWYVCWCNCSS-DYESRHJHSA-N 1 2 367.880 3.230 1 0 FGAFLO O=C1CC[C@@H]2C[N@@H+]([C@@H]3c4ccc(Cl)cc4CCc4cccnc43)CCN12 ZINC000036289137 205009037 /nfs/dbraw/zinc/00/90/37/205009037.db2.gz XIMBWYVCWCNCSS-DYESRHJHSA-N 1 2 367.880 3.230 1 0 FGAFLO Cc1ccc(NC(=O)[C@]2(C)CC[N@@H+]2Cc2cccc3c2OCO3)cc1O ZINC000061926530 205288853 /nfs/dbraw/zinc/28/88/53/205288853.db2.gz OKYGXBWJKKRNDQ-FQEVSTJZSA-N 1 2 354.406 3.032 3 0 FGAFLO Cc1ccc(NC(=O)[C@]2(C)CC[N@H+]2Cc2cccc3c2OCO3)cc1O ZINC000061926530 205288857 /nfs/dbraw/zinc/28/88/57/205288857.db2.gz OKYGXBWJKKRNDQ-FQEVSTJZSA-N 1 2 354.406 3.032 3 0 FGAFLO C[N@@H+]1CCO[C@@](O)(c2ccc(-c3ccc(Br)s3)cc2)C1 ZINC000040861817 205083178 /nfs/dbraw/zinc/08/31/78/205083178.db2.gz QCTLNONBTPJDIT-OAHLLOKOSA-N 1 2 354.269 3.285 1 0 FGAFLO C[N@H+]1CCO[C@@](O)(c2ccc(-c3ccc(Br)s3)cc2)C1 ZINC000040861817 205083181 /nfs/dbraw/zinc/08/31/81/205083181.db2.gz QCTLNONBTPJDIT-OAHLLOKOSA-N 1 2 354.269 3.285 1 0 FGAFLO CCCC[N@@H+]1CCC[C@@H]1C(=O)Nc1ccccc1I ZINC000096927322 205887053 /nfs/dbraw/zinc/88/70/53/205887053.db2.gz BGJGBDOSSMXRQB-CQSZACIVSA-N 1 2 372.250 3.494 1 0 FGAFLO CCCC[N@H+]1CCC[C@@H]1C(=O)Nc1ccccc1I ZINC000096927322 205887057 /nfs/dbraw/zinc/88/70/57/205887057.db2.gz BGJGBDOSSMXRQB-CQSZACIVSA-N 1 2 372.250 3.494 1 0 FGAFLO O=C1C(=C(O)c2cccs2)CC[C@@H]2[C@H]3CCC[N@@H+]4CCC[C@@H](CN12)[C@@H]34 ZINC000102987672 222316535 /nfs/dbraw/zinc/31/65/35/222316535.db2.gz OOHTXEVODQRYSL-WXQHOCMDSA-N 1 2 358.507 3.042 1 0 FGAFLO O=C1C(=C(O)c2cccs2)CC[C@@H]2[C@H]3CCC[N@H+]4CCC[C@@H](CN12)[C@@H]34 ZINC000102987672 222316539 /nfs/dbraw/zinc/31/65/39/222316539.db2.gz OOHTXEVODQRYSL-WXQHOCMDSA-N 1 2 358.507 3.042 1 0 FGAFLO CC[N@@H+]1CCc2c(c(C)nn2C(=O)Nc2ccc(Br)cc2)C1 ZINC000096917450 205886133 /nfs/dbraw/zinc/88/61/33/205886133.db2.gz ALNYAERILNAART-UHFFFAOYSA-N 1 2 363.259 3.412 1 0 FGAFLO CC[N@H+]1CCc2c(c(C)nn2C(=O)Nc2ccc(Br)cc2)C1 ZINC000096917450 205886137 /nfs/dbraw/zinc/88/61/37/205886137.db2.gz ALNYAERILNAART-UHFFFAOYSA-N 1 2 363.259 3.412 1 0 FGAFLO Cc1ccc2c(c1)COCc1nnc(C3CCN(c4cccc[nH+]4)CC3)n1-2 ZINC000072123248 136141947 /nfs/dbraw/zinc/14/19/47/136141947.db2.gz CLDGOUPTBINSFX-UHFFFAOYSA-N 1 2 361.449 3.385 1 0 FGAFLO CNc1nc2c(c[nH+]1)C=C(c1c(Cl)cccc1Cl)N1C(=O)CCN21 ZINC000036187659 208149071 /nfs/dbraw/zinc/14/90/71/208149071.db2.gz IGMWHBKFCMLRRH-UHFFFAOYSA-N 1 2 362.220 3.291 1 0 FGAFLO COc1ccc(Nc2c(C(N)=O)c[nH+]c3cc(OC)c(OC)cc32)cc1 ZINC000040413278 208252796 /nfs/dbraw/zinc/25/27/96/208252796.db2.gz ZBTKGEFFOKQWGN-UHFFFAOYSA-N 1 2 353.378 3.103 1 0 FGAFLO COc1ccc([C@H](c2cc3c4c(c2)CCC(=O)N4CC3)n2cc[nH+]c2)cc1 ZINC000095555687 209079338 /nfs/dbraw/zinc/07/93/38/209079338.db2.gz DUGRTHFSQYWGTH-OAQYLSRUSA-N 1 2 359.429 3.365 1 0 FGAFLO COc1cccc([C@@H](c2cc3c4c(c2)CCC(=O)N4CC3)n2cc[nH+]c2)c1 ZINC000095553573 209079754 /nfs/dbraw/zinc/07/97/54/209079754.db2.gz QWICOJSARXCURX-NRFANRHFSA-N 1 2 359.429 3.365 1 0 FGAFLO Nc1nc(-c2cc(F)cc(F)c2)nc2sc(C[NH+]3CCOCC3)cc21 ZINC000118598727 209348648 /nfs/dbraw/zinc/34/86/48/209348648.db2.gz METFCUFMKYFOQM-UHFFFAOYSA-N 1 2 362.405 3.051 1 0 FGAFLO C[NH+]1CCN(Cc2ccc3c(c2)Cc2c-3n[nH]c2-c2ccsc2)CC1 ZINC000036338889 208153374 /nfs/dbraw/zinc/15/33/74/208153374.db2.gz CEIMKSIJRVFDOP-UHFFFAOYSA-N 1 2 350.491 3.457 1 0 FGAFLO C[NH+]1CCN(Cc2ccc3c(c2)Cc2c(-c4ccsc4)n[nH]c2-3)CC1 ZINC000036338889 208153381 /nfs/dbraw/zinc/15/33/81/208153381.db2.gz CEIMKSIJRVFDOP-UHFFFAOYSA-N 1 2 350.491 3.457 1 0 FGAFLO CN1CC[NH+](Cc2ccc3c(c2)Cc2c(-c4ccsc4)n[nH]c2-3)CC1 ZINC000036338889 208153390 /nfs/dbraw/zinc/15/33/90/208153390.db2.gz CEIMKSIJRVFDOP-UHFFFAOYSA-N 1 2 350.491 3.457 1 0 FGAFLO CN1CC[NH+](Cc2ccc3c(c2)Cc2c-3n[nH]c2-c2ccsc2)CC1 ZINC000036338889 208153398 /nfs/dbraw/zinc/15/33/98/208153398.db2.gz CEIMKSIJRVFDOP-UHFFFAOYSA-N 1 2 350.491 3.457 1 0 FGAFLO CCCCCCOc1ccc(C(=O)CC[NH+](C)C)c(S(C)(=O)=O)c1 ZINC000043025204 208300774 /nfs/dbraw/zinc/30/07/74/208300774.db2.gz BNEWKCQMHNLUAC-UHFFFAOYSA-N 1 2 355.500 3.184 1 0 FGAFLO Nc1nc(-c2cccc(Cl)c2)nc2sc(C[NH+]3CCOCC3)cc21 ZINC000118595878 209348895 /nfs/dbraw/zinc/34/88/95/209348895.db2.gz JBHMYMIUMBHKCC-UHFFFAOYSA-N 1 2 360.870 3.426 1 0 FGAFLO COc1cc2[nH+]cc(C(N)=O)c(Nc3ccc(F)c(F)c3)c2cc1OC ZINC000040919046 208274904 /nfs/dbraw/zinc/27/49/04/208274904.db2.gz YFHPRHLQMZBFDQ-UHFFFAOYSA-N 1 2 359.332 3.373 1 0 FGAFLO CC(C)(C)Sc1nc2cc(Cl)c(N3CC[NH+](CCO)CC3)cc2[nH]1 ZINC000029050067 535033621 /nfs/dbraw/zinc/03/36/21/535033621.db2.gz NXTWTUDFHBDVOS-UHFFFAOYSA-N 1 2 368.934 3.221 1 0 FGAFLO CC(C)(C)Sc1nc2cc(N3CC[NH+](CCO)CC3)c(Cl)cc2[nH]1 ZINC000029050067 535033627 /nfs/dbraw/zinc/03/36/27/535033627.db2.gz NXTWTUDFHBDVOS-UHFFFAOYSA-N 1 2 368.934 3.221 1 0 FGAFLO CC(C)C[C@@H]1n2c[nH+]cc2CN(Cc2ccc(Cl)cc2)S1(=O)=O ZINC000058502223 581092721 /nfs/dbraw/zinc/09/27/21/581092721.db2.gz SLIFTHAOQMHZDP-MRXNPFEDSA-N 1 2 353.875 3.427 1 0 FGAFLO CC(C)c1ccc(-c2nc3sc(C[NH+]4CCOCC4)cc3c(N)n2)o1 ZINC000118590406 209349017 /nfs/dbraw/zinc/34/90/17/209349017.db2.gz CWUXDGOITNMQIO-UHFFFAOYSA-N 1 2 358.467 3.489 1 0 FGAFLO Cn1c[nH+]cc1CNc1ncnc2ccc(-c3ccc4c(c3)OCO4)cc21 ZINC000036382582 208160553 /nfs/dbraw/zinc/16/05/53/208160553.db2.gz LTBKMSCSYCCJLN-UHFFFAOYSA-N 1 2 359.389 3.371 1 0 FGAFLO Cn1c(C(=O)N2CC[NH+](Cc3ccc(F)cc3)CC2)cc2ccccc21 ZINC000040917872 208273858 /nfs/dbraw/zinc/27/38/58/208273858.db2.gz VNKSOUNQHSKDBE-UHFFFAOYSA-N 1 2 351.425 3.275 1 0 FGAFLO COc1cc(NC(=O)[C@@H]2CS[C@@H](c3ccccc3)[NH2+]2)cc(OC)c1OC ZINC000040393305 208250631 /nfs/dbraw/zinc/25/06/31/208250631.db2.gz IWJCWYIFERMWPN-LIRRHRJNSA-N 1 2 374.462 3.055 1 0 FGAFLO Clc1ccc(N2CC[NH+](Cc3cn4nc(Cl)ccc4n3)CC2)cc1 ZINC000089774822 132200332 /nfs/dbraw/zinc/20/03/32/132200332.db2.gz AGMWTWZTMQSDHF-UHFFFAOYSA-N 1 2 362.264 3.358 1 0 FGAFLO Cc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2[NH2+][C@H](C(N)=O)CS2)cc1 ZINC000066260113 221244304 /nfs/dbraw/zinc/24/43/04/221244304.db2.gz OGIHLRJSKZUSKH-PXNSSMCTSA-N 1 2 364.474 3.037 1 0 FGAFLO COc1ccc2c(c1)[C@@]1(COC(=[NH2+])N1)c1cc(-c3ccncc3)ccc1O2 ZINC000095576870 221963397 /nfs/dbraw/zinc/96/33/97/221963397.db2.gz OLJFMUPYPYNPMT-OAQYLSRUSA-N 1 2 359.385 3.451 1 0 FGAFLO COc1cc2c(c(OC)c1OC)C[C@H]1c3c(cc(O)c(OC)c3-2)CC[N@H+]1C ZINC000014639598 291071571 /nfs/dbraw/zinc/07/15/71/291071571.db2.gz GIEJSTKFXFRKCQ-AWEZNQCLSA-N 1 2 371.433 3.179 1 0 biogenic,in-vitro FGAFLO COc1cc2c(c(OC)c1OC)C[C@H]1c3c(cc(O)c(OC)c3-2)CC[N@@H+]1C ZINC000014639598 291071574 /nfs/dbraw/zinc/07/15/74/291071574.db2.gz GIEJSTKFXFRKCQ-AWEZNQCLSA-N 1 2 371.433 3.179 1 0 biogenic,in-vitro FGAFLO CC(C)C[C@H]1n2c[nH+]cc2CN(Cc2ccc(Cl)cc2)S1(=O)=O ZINC000062224211 212030685 /nfs/dbraw/zinc/03/06/85/212030685.db2.gz SLIFTHAOQMHZDP-INIZCTEOSA-N 1 2 353.875 3.427 1 0 FGAFLO CCN(CC)c1nc(C)nc2c(-c3c[nH+]c(N(C)C)cc3C)c(C)nn21 ZINC000040939151 211764764 /nfs/dbraw/zinc/76/47/64/211764764.db2.gz UBPQNFPZYQUOGL-UHFFFAOYSA-N 1 2 353.474 3.024 1 0 FGAFLO C[C@](O)(c1ccc(Cl)cc1)[C@@](O)(Cn1cc[nH+]c1)c1ccc(F)cc1 ZINC000026009211 211440771 /nfs/dbraw/zinc/44/07/71/211440771.db2.gz OPWPGDKELFUGTL-RBUKOAKNSA-N 1 2 360.816 3.471 1 0 FGAFLO O=c1oc2ccccc2n1CC[NH+]1CCN(Cc2ccc(Cl)cc2)CC1 ZINC000022778559 211362059 /nfs/dbraw/zinc/36/20/59/211362059.db2.gz IQYIVLCWFWBASZ-UHFFFAOYSA-N 1 2 371.868 3.066 1 0 FGAFLO O=c1oc2ccccc2n1CCN1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000022778559 211362063 /nfs/dbraw/zinc/36/20/63/211362063.db2.gz IQYIVLCWFWBASZ-UHFFFAOYSA-N 1 2 371.868 3.066 1 0 FGAFLO OC1(c2ccccc2F)CC[NH+](Cc2nnc(-c3ccccc3)o2)CC1 ZINC000001347754 210343783 /nfs/dbraw/zinc/34/37/83/210343783.db2.gz RCSDCLFJRJGWED-UHFFFAOYSA-N 1 2 353.397 3.359 3 0 FGAFLO Cc1noc(C)c1C(=O)N1CCC2(CC1)CCN(c1cccc[nH+]1)CC2 ZINC000003956213 132386067 /nfs/dbraw/zinc/38/60/67/132386067.db2.gz GEBOUNZPUGBPES-UHFFFAOYSA-N 1 2 354.454 3.209 1 0 FGAFLO C[C@H](CC1=N[C@H]2C(=C[NH2+]N2c2ccccc2Cl)C(=O)N1)C(F)(F)F ZINC000101330047 222270285 /nfs/dbraw/zinc/27/02/85/222270285.db2.gz JPHHGFNKNXDZSD-JRKPZEMJSA-N 1 2 358.751 3.205 1 0 FGAFLO O=S(=O)(c1ccccc1)N1CCC2(CCCN(c3cccc[nH+]3)C2)CC1 ZINC000003955756 132386151 /nfs/dbraw/zinc/38/61/51/132386151.db2.gz XECHAZCQAIEAAX-UHFFFAOYSA-N 1 2 371.506 3.153 1 0 FGAFLO Cc1ccc2nc3c(O)n(CC(=O)N4C[C@H](C)C[C@@H](C)C4)[nH+]cc-3c2c1 ZINC000102342838 222295539 /nfs/dbraw/zinc/29/55/39/222295539.db2.gz RUQLHDSPBUUMJE-ZIAGYGMSSA-N 1 2 352.438 3.055 1 0 FGAFLO O=C(N1C[C@H]2CN(c3cccc[nH+]3)C[C@H]2C1)C12CC3CC(CC(C3)C1)C2 ZINC000096283265 222110730 /nfs/dbraw/zinc/11/07/30/222110730.db2.gz RIYSYRWQPZAUDK-CAZKFNJPSA-N 1 2 351.494 3.193 1 0 FGAFLO C[C@@H]1c2ccc3c4ccccc4n(C)c3c2CCN1Cc1c[nH+]c(N)nc1N ZINC000013520564 211037434 /nfs/dbraw/zinc/03/74/34/211037434.db2.gz KZNVWZDVHNNDIM-CYBMUJFWSA-N 1 2 372.476 3.405 1 0 FGAFLO C[C@H](CC1=N[C@@H]2C(=C[NH2+]N2c2ccccc2Cl)C(=O)N1)C(F)(F)F ZINC000101330049 222270424 /nfs/dbraw/zinc/27/04/24/222270424.db2.gz JPHHGFNKNXDZSD-ZDMBXUJBSA-N 1 2 358.751 3.205 1 0 FGAFLO CNC(=O)Oc1ccc2c(c1)[C@]1(C)CC[N@@H+](C)[C@H]1N2Cc1ccccc1 ZINC000013779947 211059413 /nfs/dbraw/zinc/05/94/13/211059413.db2.gz MFSFKJAYNZMHEN-FPOVZHCZSA-N 1 2 351.450 3.344 1 0 FGAFLO CNC(=O)Oc1ccc2c(c1)[C@]1(C)CC[N@H+](C)[C@H]1N2Cc1ccccc1 ZINC000013779947 211059418 /nfs/dbraw/zinc/05/94/18/211059418.db2.gz MFSFKJAYNZMHEN-FPOVZHCZSA-N 1 2 351.450 3.344 1 0 FGAFLO Cc1ccc2c(c1)[C@H](c1ccc(F)cc1)C[C@H]2N1CC[NH+](CCO)CC1 ZINC000022940749 220406747 /nfs/dbraw/zinc/40/67/47/220406747.db2.gz BZBHGCBFWKSYCV-RBBKRZOGSA-N 1 2 354.469 3.321 1 0 FGAFLO CC(=O)N1Cc2ccccc2N(Cc2c[nH+]c[nH]2)C[C@@H]1Cc1ccccc1 ZINC000013813357 220095489 /nfs/dbraw/zinc/09/54/89/220095489.db2.gz IUUJGHBXCLUSHQ-NRFANRHFSA-N 1 2 360.461 3.390 1 0 FGAFLO CC(=O)N1Cc2ccccc2N(Cc2c[nH]c[nH+]2)C[C@@H]1Cc1ccccc1 ZINC000013813357 220095494 /nfs/dbraw/zinc/09/54/94/220095494.db2.gz IUUJGHBXCLUSHQ-NRFANRHFSA-N 1 2 360.461 3.390 1 0 FGAFLO Nc1nc(N)c2c(Cl)c([S@](=O)c3ccccc3Cl)ccc2[nH+]1 ZINC000059720592 221126902 /nfs/dbraw/zinc/12/69/02/221126902.db2.gz HYUHULQWRJQJTF-QFIPXVFZSA-N 1 2 353.234 3.268 1 0 FGAFLO O=S(=O)(Nc1cncc(-c2ccc3[nH+]ccn3c2)c1)c1ccccc1 ZINC000071316585 221341449 /nfs/dbraw/zinc/34/14/49/221341449.db2.gz IEBWNBIVIFQUPF-UHFFFAOYSA-N 1 2 350.403 3.197 1 0 FGAFLO CC(C)NC(=S)SCC(CSC(=S)NC(C)C)C[NH+](C)C ZINC000103292639 222331322 /nfs/dbraw/zinc/33/13/22/222331322.db2.gz SYHXPPMHJZFFKH-UHFFFAOYSA-N 1 2 367.675 3.196 1 0 FGAFLO CC(=O)c1ccc(-c2nn(CCn3cc[nH+]c3)c(=O)c3ccccc32)s1 ZINC000013600526 220077972 /nfs/dbraw/zinc/07/79/72/220077972.db2.gz XJUDFEKEOWOXEJ-UHFFFAOYSA-N 1 2 364.430 3.224 1 0 FGAFLO C[C@H](CC1=N[C@@H]2C(=C[NH2+]N2c2ccccc2Cl)C(=O)N1)C(F)(F)F ZINC000101330045 222270294 /nfs/dbraw/zinc/27/02/94/222270294.db2.gz JPHHGFNKNXDZSD-KKFJDGPESA-N 1 2 358.751 3.205 1 0 FGAFLO CCc1cnc(N2CC[NH+](Cc3ccccc3Br)CC2)nc1 ZINC000066075962 536059553 /nfs/dbraw/zinc/05/95/53/536059553.db2.gz LVHVFOPULZGQOF-UHFFFAOYSA-N 1 2 361.287 3.124 1 0 FGAFLO COc1ccc(-c2cc3c(C)[nH+]c(N)cc3n(C3CCCC3)c2=O)cn1 ZINC000103259811 222329350 /nfs/dbraw/zinc/32/93/50/222329350.db2.gz OJAJVGWQYLXBNK-UHFFFAOYSA-N 1 2 350.422 3.473 1 0 FGAFLO C[N@@H+]1CC[C@@]2(C)c3cc(OC(=O)Nc4ccccc4)ccc3N(C=O)[C@@H]12 ZINC000013765018 220093378 /nfs/dbraw/zinc/09/33/78/220093378.db2.gz RNBMJTUDVDLVNT-QUCCMNQESA-N 1 2 351.406 3.193 1 0 FGAFLO C[N@H+]1CC[C@@]2(C)c3cc(OC(=O)Nc4ccccc4)ccc3N(C=O)[C@@H]12 ZINC000013765018 220093380 /nfs/dbraw/zinc/09/33/80/220093380.db2.gz RNBMJTUDVDLVNT-QUCCMNQESA-N 1 2 351.406 3.193 1 0 FGAFLO CNC(=O)c1ccc(Nc2nccc(-c3c[nH+]c(C)n3C(C)C)n2)cc1 ZINC000035966079 220795105 /nfs/dbraw/zinc/79/51/05/220795105.db2.gz PHSSTQVIBIMDLX-UHFFFAOYSA-N 1 2 350.426 3.333 1 0 FGAFLO O=C(Oc1ccc(C(F)(F)F)cc1)N1CC[NH+](Cc2ccccn2)CC1 ZINC000049111727 221019213 /nfs/dbraw/zinc/01/92/13/221019213.db2.gz KXXXIKKXBFGUQQ-UHFFFAOYSA-N 1 2 365.355 3.417 1 0 FGAFLO C[C@@H](CC1=N[C@H]2C(=C[NH2+]N2c2ccccc2Cl)C(=O)N1)C(F)(F)F ZINC000101330038 222270694 /nfs/dbraw/zinc/27/06/94/222270694.db2.gz JPHHGFNKNXDZSD-IGJMFERPSA-N 1 2 358.751 3.205 1 0 FGAFLO O=S(=O)(CC[NH+]1CCC(Cc2ccccc2)CC1)c1ccc(O)cc1 ZINC000000602996 219304521 /nfs/dbraw/zinc/30/45/21/219304521.db2.gz NQDWSKCPAPDCEI-UHFFFAOYSA-N 1 2 359.491 3.121 1 0 FGAFLO CCOc1ccc(-c2nn(CCn3cc[nH+]c3)c(=O)c3ccccc32)cc1 ZINC000013600493 220078160 /nfs/dbraw/zinc/07/81/60/220078160.db2.gz KUIFTXPDLTUUCL-UHFFFAOYSA-N 1 2 360.417 3.359 1 0 FGAFLO COC[C@H](C)Nc1cc(-c2c(-c3ccccc3)nc3nc(N)ccn32)cc[nH+]1 ZINC000013487228 220069382 /nfs/dbraw/zinc/06/93/82/220069382.db2.gz XXAWRUNZQCOIKO-AWEZNQCLSA-N 1 2 374.448 3.487 1 0 FGAFLO COc1ccc(C(=O)N2CCC[C@@]3(CCN(c4cccc[nH+]4)C3)C2)cc1 ZINC000003955736 204116768 /nfs/dbraw/zinc/11/67/68/204116768.db2.gz RDBLEXHTOJNYDY-NRFANRHFSA-N 1 2 351.450 3.223 1 0 FGAFLO C[C@@H]1Cc2ccccc2N1C(=O)C[NH+]1CCN(c2ccc(Cl)cc2)CC1 ZINC000013860119 132872051 /nfs/dbraw/zinc/87/20/51/132872051.db2.gz HCYPTJHXXAJQQV-MRXNPFEDSA-N 1 2 369.896 3.440 1 0 FGAFLO CNP1(NC)=Nc2nn(-c3ccccc3)c(N)c2C(c2ccccc2)=[NH+]1 ZINC000004163666 204124344 /nfs/dbraw/zinc/12/43/44/204124344.db2.gz OYSWBAFAJLEEFV-UHFFFAOYSA-N 1 2 365.381 3.322 1 0 FGAFLO Clc1ccccc1-c1nc(C[NH+]2CCN(c3ncccn3)CC2)co1 ZINC000064399367 136133122 /nfs/dbraw/zinc/13/31/22/136133122.db2.gz DJRYHAPGDKGRIN-UHFFFAOYSA-N 1 2 355.829 3.107 1 0 FGAFLO Cn1cc(C[N@@H+]2CCOc3ccc([C@@H](O)C4CCCCC4)cc3C2)cn1 ZINC000055036546 205204634 /nfs/dbraw/zinc/20/46/34/205204634.db2.gz GVOHYDWVDMUMJE-NRFANRHFSA-N 1 2 355.482 3.428 1 0 FGAFLO Cn1cc(C[N@H+]2CCOc3ccc([C@@H](O)C4CCCCC4)cc3C2)cn1 ZINC000055036546 205204638 /nfs/dbraw/zinc/20/46/38/205204638.db2.gz GVOHYDWVDMUMJE-NRFANRHFSA-N 1 2 355.482 3.428 1 0 FGAFLO COc1cc2[nH+]cc(C(N)=O)c(Nc3ccc(N(C)C)cc3)c2cc1OC ZINC000053185007 205190932 /nfs/dbraw/zinc/19/09/32/205190932.db2.gz YGLKAAKDFFGUNT-UHFFFAOYSA-N 1 2 366.421 3.161 1 0 FGAFLO CC=C1C[N@H+]2CCc3c4ccccc4[nH]c3[C@@H]2C[C@@H]1C(=COC)C(=O)OC ZINC000070455504 291065095 /nfs/dbraw/zinc/06/50/95/291065095.db2.gz NYASZAFKORRGLP-DLTYQINTSA-N 1 2 365.453 3.474 1 0 biogenic,in-vitro FGAFLO CC=C1C[N@@H+]2CCc3c4ccccc4[nH]c3[C@@H]2C[C@@H]1C(=COC)C(=O)OC ZINC000070455504 291065099 /nfs/dbraw/zinc/06/50/99/291065099.db2.gz NYASZAFKORRGLP-DLTYQINTSA-N 1 2 365.453 3.474 1 0 biogenic,in-vitro FGAFLO COc1cc2[nH+]cc(C(N)=O)c(Nc3cc(F)ccc3F)c2cc1OC ZINC000038463685 205041121 /nfs/dbraw/zinc/04/11/21/205041121.db2.gz YMHNYVNOYXPQLO-UHFFFAOYSA-N 1 2 359.332 3.373 1 0 FGAFLO COc1ccc(C2=C3C(=O)OC[C@@H]3Cc3[nH+]cn(Cc4ccccc4)c32)cc1 ZINC000036387964 205014464 /nfs/dbraw/zinc/01/44/64/205014464.db2.gz BYHPYLNCPFENFP-KRWDZBQOSA-N 1 2 372.424 3.471 3 0 FGAFLO C[NH+](C)Cc1nnc2n1-c1ccc(Cl)cc1N(c1ccccc1)C(=O)C2 ZINC000039193618 205044788 /nfs/dbraw/zinc/04/47/88/205044788.db2.gz KHHDXYMUKHSYNL-UHFFFAOYSA-N 1 2 367.840 3.203 1 0 FGAFLO CC[NH+]1CCN(C(=O)c2cc3cc4cc(OC)ccc4nc3s2)CC1 ZINC000061943421 205290019 /nfs/dbraw/zinc/29/00/19/205290019.db2.gz POFDTDVPBJCDHM-UHFFFAOYSA-N 1 2 355.463 3.236 3 0 FGAFLO C[C@H]([C@H](c1ccc2cc(OCC(=O)[O-])ccc2c1)n1cc[nH+]c1)[NH+](C)C ZINC000028130169 204874200 /nfs/dbraw/zinc/87/42/00/204874200.db2.gz HKJCSUNJDASSCM-JLTOFOAXSA-N 1 2 353.422 3.039 1 0 FGAFLO COc1cc2[nH+]cc(C(N)=O)c(Nc3cccc(F)c3F)c2cc1OC ZINC000040935876 205085177 /nfs/dbraw/zinc/08/51/77/205085177.db2.gz NTOGELKOTXUCNI-UHFFFAOYSA-N 1 2 359.332 3.373 1 0 FGAFLO Cn1cc(C[N@@H+]2CCOc3ccc([C@H](O)C4CCCCC4)cc3C2)cn1 ZINC000055036544 205204684 /nfs/dbraw/zinc/20/46/84/205204684.db2.gz GVOHYDWVDMUMJE-OAQYLSRUSA-N 1 2 355.482 3.428 1 0 FGAFLO Cn1cc(C[N@H+]2CCOc3ccc([C@H](O)C4CCCCC4)cc3C2)cn1 ZINC000055036544 205204690 /nfs/dbraw/zinc/20/46/90/205204690.db2.gz GVOHYDWVDMUMJE-OAQYLSRUSA-N 1 2 355.482 3.428 1 0 FGAFLO Cc1cccc(Cl)c1Nc1nc2ccc(NCCO)nc2n2c[nH+]cc12 ZINC000013582099 204536214 /nfs/dbraw/zinc/53/62/14/204536214.db2.gz PDDJFHPVBWPORY-UHFFFAOYSA-N 1 2 368.828 3.387 1 0 FGAFLO COc1ccc(C2=C3C(=O)OC[C@H]3Cc3[nH+]cn(Cc4ccccc4)c32)cc1 ZINC000036387966 205015110 /nfs/dbraw/zinc/01/51/10/205015110.db2.gz BYHPYLNCPFENFP-QGZVFWFLSA-N 1 2 372.424 3.471 3 0 FGAFLO Cc1[nH+]cc(-c2nc(Nc3ccc(C(N)=O)cc3)ncc2F)n1C(C)C ZINC000040980756 205086556 /nfs/dbraw/zinc/08/65/56/205086556.db2.gz IVFOGWLAPYXYJV-UHFFFAOYSA-N 1 2 354.389 3.211 1 0 FGAFLO Nc1nc(-c2ccc(C(F)F)o2)nc2sc(C[NH+]3CCOCC3)cc21 ZINC000118598463 206104318 /nfs/dbraw/zinc/10/43/18/206104318.db2.gz RLAIROREOVIRRA-UHFFFAOYSA-N 1 2 366.393 3.303 1 0 FGAFLO CCC[C@@H](C(=O)c1ccc(N)c(I)c1)[NH+]1CCCC1 ZINC000042919843 208297894 /nfs/dbraw/zinc/29/78/94/208297894.db2.gz OCJJDONQQSQZLT-AWEZNQCLSA-N 1 2 372.250 3.321 1 0 in-vitro FGAFLO COCCOc1ccc(-c2c[nH+]c(N)c(-c3ccc(C(N)=O)cc3)c2)cc1 ZINC000045337590 208332424 /nfs/dbraw/zinc/33/24/24/208332424.db2.gz AMEXJZCBHRWLSL-UHFFFAOYSA-N 1 2 363.417 3.122 1 0 FGAFLO C[C@@H](CC1=N[C@H]2C(=C[NH2+]N2c2ccccc2Cl)C(=O)N1)C(F)(F)F ZINC000101330044 209223764 /nfs/dbraw/zinc/22/37/64/209223764.db2.gz JPHHGFNKNXDZSD-MWODSPESSA-N 1 2 358.751 3.205 1 0 FGAFLO C[C@](O)(c1ccc(F)cc1)[C@@](O)(Cn1cc[nH+]c1)c1ccc(Cl)cc1 ZINC000026004903 207905201 /nfs/dbraw/zinc/90/52/01/207905201.db2.gz GCOQFQIJJUXURI-RBUKOAKNSA-N 1 2 360.816 3.471 1 0 FGAFLO C[NH+]1CCN(C(=O)c2ccc3c(c2)-c2[nH]nc(-c4ccsc4)c2C3)CC1 ZINC000040763161 208267787 /nfs/dbraw/zinc/26/77/87/208267787.db2.gz XOQLPCMMWXCDHX-UHFFFAOYSA-N 1 2 364.474 3.097 1 0 FGAFLO C[NH+]1CCN(C(=O)c2ccc3c(c2)-c2n[nH]c(-c4ccsc4)c2C3)CC1 ZINC000040763161 208267793 /nfs/dbraw/zinc/26/77/93/208267793.db2.gz XOQLPCMMWXCDHX-UHFFFAOYSA-N 1 2 364.474 3.097 1 0 FGAFLO Cc1ccc2nc3c(O)n(CC(=O)N4C[C@H](C)C[C@H](C)C4)[nH+]cc-3c2c1 ZINC000102342832 209234347 /nfs/dbraw/zinc/23/43/47/209234347.db2.gz RUQLHDSPBUUMJE-OKILXGFUSA-N 1 2 352.438 3.055 1 0 FGAFLO Nc1[nH+]cnc2c1c(-c1ccc(Br)c(O)c1)nn2C1CCC1 ZINC000008581907 207236836 /nfs/dbraw/zinc/23/68/36/207236836.db2.gz HRRMXIICSWVXIS-UHFFFAOYSA-N 1 2 360.215 3.269 1 0 FGAFLO CCC[C@H](C(=O)c1ccc(N)c(I)c1)[NH+]1CCCC1 ZINC000042919844 208297541 /nfs/dbraw/zinc/29/75/41/208297541.db2.gz OCJJDONQQSQZLT-CQSZACIVSA-N 1 2 372.250 3.321 1 0 in-vitro FGAFLO Cc1cc2nc([C@H]3CCOC3)n(-c3ccc4c(N)nc(N)[nH+]c4c3)c2cc1C ZINC000103247287 209249223 /nfs/dbraw/zinc/24/92/23/209249223.db2.gz ANHBUKWTOYLNKK-ZDUSSCGKSA-N 1 2 374.448 3.254 1 0 FGAFLO C[C@@H](CC1=N[C@@H]2C(=C[NH2+]N2c2ccccc2Cl)C(=O)N1)C(F)(F)F ZINC000101330040 209223923 /nfs/dbraw/zinc/22/39/23/209223923.db2.gz JPHHGFNKNXDZSD-RVBZMBCESA-N 1 2 358.751 3.205 1 0 FGAFLO COc1cc2c(cc1O)C(CCc1cc(OC)c(OC)c(OC)c1)=[NH+]CC2 ZINC000005203252 207087194 /nfs/dbraw/zinc/08/71/94/207087194.db2.gz AMLZYOWDQSXOIH-UHFFFAOYSA-N 1 2 371.433 3.405 1 0 FGAFLO COc1cc(Br)cc(-c2nn(C(C)C)c3nc[nH+]c(N)c23)c1 ZINC000008581902 207236405 /nfs/dbraw/zinc/23/64/05/207236405.db2.gz FXCRGRHHHOSJRE-UHFFFAOYSA-N 1 2 362.231 3.428 1 0 FGAFLO O=c1n(Cc2[nH]c3ccccc3[nH+]2)c2ccccc2n1Cc1ccc(O)cc1 ZINC000028569714 207965477 /nfs/dbraw/zinc/96/54/77/207965477.db2.gz MPRUVANZRKSZFZ-UHFFFAOYSA-N 1 2 370.412 3.482 1 0 FGAFLO C[N@@H+]1CCO[C@](O)(c2ccc(-c3ccc(Br)s3)cc2)C1 ZINC000040861815 208272626 /nfs/dbraw/zinc/27/26/26/208272626.db2.gz QCTLNONBTPJDIT-HNNXBMFYSA-N 1 2 354.269 3.285 1 0 FGAFLO C[N@H+]1CCO[C@](O)(c2ccc(-c3ccc(Br)s3)cc2)C1 ZINC000040861815 208272632 /nfs/dbraw/zinc/27/26/32/208272632.db2.gz QCTLNONBTPJDIT-HNNXBMFYSA-N 1 2 354.269 3.285 1 0 FGAFLO O=S(=O)(Nc1nc2cc(Cl)ccc2o1)c1ccccc1-n1cc[nH+]c1 ZINC000040564599 208257045 /nfs/dbraw/zinc/25/70/45/208257045.db2.gz SEDBYGFFBIEJKL-UHFFFAOYSA-N 1 2 374.809 3.468 1 0 FGAFLO Cc1cc2nc([C@@H]3CCOC3)n(-c3ccc4c(N)nc(N)[nH+]c4c3)c2cc1C ZINC000103247286 209250041 /nfs/dbraw/zinc/25/00/41/209250041.db2.gz ANHBUKWTOYLNKK-CYBMUJFWSA-N 1 2 374.448 3.254 1 0 FGAFLO COc1ccc(NC(=S)c2c3n(c(=O)c4ccccc42)CC[NH2+]3)cc1 ZINC000101556387 209227464 /nfs/dbraw/zinc/22/74/64/209227464.db2.gz NMMVOSSSDUAQGO-UHFFFAOYSA-N 1 2 351.431 3.223 1 0 FGAFLO C[C@H]1c2ccc3c4ccccc4n(C)c3c2CCN1Cc1c[nH+]c(N)nc1N ZINC000013520560 581095149 /nfs/dbraw/zinc/09/51/49/581095149.db2.gz KZNVWZDVHNNDIM-ZDUSSCGKSA-N 1 2 372.476 3.405 1 0 FGAFLO Nc1nc(-c2ccc(F)c(F)c2)nc2sc(C[NH+]3CCOCC3)cc21 ZINC000118600050 209348304 /nfs/dbraw/zinc/34/83/04/209348304.db2.gz HXJVUUOOTHCIDN-UHFFFAOYSA-N 1 2 362.405 3.051 1 0 FGAFLO Cc1[nH+]c(N)cc2c1cc(-c1cnc3[nH]ncc3c1)c(=O)n2C1CCCC1 ZINC000103260635 209250899 /nfs/dbraw/zinc/25/08/99/209250899.db2.gz BNIPUKZJMJVTAM-UHFFFAOYSA-N 1 2 360.421 3.341 1 0 FGAFLO COc1cc2c(cc1OC)-c1c(OC)c(OC)c(O)c3c1[C@@H](C2)[N@H+](C)CC3 ZINC000014639525 220128793 /nfs/dbraw/zinc/12/87/93/220128793.db2.gz WHOVKGFICRPUBN-CQSZACIVSA-N 1 2 371.433 3.179 1 0 FGAFLO COc1cc2c(cc1OC)-c1c(OC)c(OC)c(O)c3c1[C@@H](C2)[N@@H+](C)CC3 ZINC000014639525 220128796 /nfs/dbraw/zinc/12/87/96/220128796.db2.gz WHOVKGFICRPUBN-CQSZACIVSA-N 1 2 371.433 3.179 1 0 FGAFLO c1[nH]cc(CCNc2ncnc3cc(-c4ccc5c(c4)OCO5)ccc32)[nH+]1 ZINC000036382591 208160320 /nfs/dbraw/zinc/16/03/20/208160320.db2.gz MWRPNTSJOZZUJF-UHFFFAOYSA-N 1 2 359.389 3.403 1 0 FGAFLO c1[nH]c(CCNc2ncnc3cc(-c4ccc5c(c4)OCO5)ccc32)c[nH+]1 ZINC000036382591 208160323 /nfs/dbraw/zinc/16/03/23/208160323.db2.gz MWRPNTSJOZZUJF-UHFFFAOYSA-N 1 2 359.389 3.403 1 0 FGAFLO Cc1ccc(Cl)cc1NC(=O)C[NH+]1CCC(c2cccc[n+]2[O-])CC1 ZINC000038149990 208199486 /nfs/dbraw/zinc/19/94/86/208199486.db2.gz SVRKQKCVWJASKF-UHFFFAOYSA-N 1 2 359.857 3.100 1 0 FGAFLO O=C1Nc2c(cccc2C(F)(F)F)[C@@]1(c1ccc(O)cc1)n1cc[nH+]c1 ZINC000064540596 212038915 /nfs/dbraw/zinc/03/89/15/212038915.db2.gz CYHFULDVISFKNH-QGZVFWFLSA-N 1 2 359.307 3.352 1 0 FGAFLO CN(Cc1c[nH+]cn1C)c1ncnc2ccc(-c3ccc4c(c3)OCO4)cc21 ZINC000064497562 212039352 /nfs/dbraw/zinc/03/93/52/212039352.db2.gz YBYXSLBFYFHETJ-UHFFFAOYSA-N 1 2 373.416 3.395 1 0 FGAFLO C[N@@H+]1CCO[C@](OCCCO[N+](=O)[O-])(c2ccc(-c3ccccc3)cc2)C1 ZINC000013973732 211066176 /nfs/dbraw/zinc/06/61/76/211066176.db2.gz URDWJZSCKHZFFC-FQEVSTJZSA-N 1 2 372.421 3.083 1 0 FGAFLO C[N@H+]1CCO[C@](OCCCO[N+](=O)[O-])(c2ccc(-c3ccccc3)cc2)C1 ZINC000013973732 211066178 /nfs/dbraw/zinc/06/61/78/211066178.db2.gz URDWJZSCKHZFFC-FQEVSTJZSA-N 1 2 372.421 3.083 1 0 FGAFLO COc1ccc([C@@H](C2Sc3nc(C)nn3C2=O)[NH+]2CCCCC2)cc1 ZINC000023157247 211378119 /nfs/dbraw/zinc/37/81/19/211378119.db2.gz ZITPQEBEVBBOMR-HNNXBMFYSA-N 1 2 358.467 3.389 3 0 FGAFLO Cc1c2c(OC3CCCCC3)cc(O)cc2oc(=O)c1N1CC[NH+](C)CC1 ZINC000096911652 132226119 /nfs/dbraw/zinc/22/61/19/132226119.db2.gz OABOPOOZMPYNPK-UHFFFAOYSA-N 1 2 372.465 3.270 1 0 FGAFLO CS(=O)(=O)N(Cc1c[nH+]c[nH]1)c1ccc(-c2ccc(F)cc2)cc1F ZINC000096937927 222143463 /nfs/dbraw/zinc/14/34/63/222143463.db2.gz OQYZVVJUKASDLI-UHFFFAOYSA-N 1 2 363.389 3.321 1 0 FGAFLO CS(=O)(=O)N(Cc1c[nH]c[nH+]1)c1ccc(-c2ccc(F)cc2)cc1F ZINC000096937927 222143466 /nfs/dbraw/zinc/14/34/66/222143466.db2.gz OQYZVVJUKASDLI-UHFFFAOYSA-N 1 2 363.389 3.321 1 0 FGAFLO CN(CCc1c[nH]c[nH+]1)c1ncnc2ccc(-c3ccc4c(c3)OCO4)cc21 ZINC000064726085 212043013 /nfs/dbraw/zinc/04/30/13/212043013.db2.gz LFXYHYKELAPSSX-UHFFFAOYSA-N 1 2 373.416 3.428 1 0 FGAFLO CN(CCc1c[nH+]c[nH]1)c1ncnc2ccc(-c3ccc4c(c3)OCO4)cc21 ZINC000064726085 212043017 /nfs/dbraw/zinc/04/30/17/212043017.db2.gz LFXYHYKELAPSSX-UHFFFAOYSA-N 1 2 373.416 3.428 1 0 FGAFLO O=C1Nc2ccccc2C[C@@H]1N1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000022454083 211350637 /nfs/dbraw/zinc/35/06/37/211350637.db2.gz NKJVFWPJNBYTCK-IBGZPJMESA-N 1 2 355.869 3.021 1 0 FGAFLO O=c1[nH]c2ccccc2c(O)c1CCC[NH+]1CCN(c2ccccc2)CC1 ZINC000169317045 132261438 /nfs/dbraw/zinc/26/14/38/132261438.db2.gz YZQQMFPWHJROTN-IBGZPJMESA-N 1 2 363.461 3.040 1 0 FGAFLO O=C1Nc2ccccc2C(=O)[C@@H]1CCC[NH+]1CCN(c2ccccc2)CC1 ZINC000169317045 132261440 /nfs/dbraw/zinc/26/14/40/132261440.db2.gz YZQQMFPWHJROTN-IBGZPJMESA-N 1 2 363.461 3.040 1 0 FGAFLO CCCc1[nH+]c(C)c2c(NC(=O)NC(C)C)nc3ccc(OC)nc3n12 ZINC000049112939 211885940 /nfs/dbraw/zinc/88/59/40/211885940.db2.gz RZPUOVCDHIQAQM-UHFFFAOYSA-N 1 2 356.430 3.077 1 0 FGAFLO CC(=O)N1Cc2ccccc2N(Cc2c[nH+]c[nH]2)C[C@H]1Cc1ccccc1 ZINC000013813361 211062251 /nfs/dbraw/zinc/06/22/51/211062251.db2.gz IUUJGHBXCLUSHQ-OAQYLSRUSA-N 1 2 360.461 3.390 1 0 FGAFLO CC(=O)N1Cc2ccccc2N(Cc2c[nH]c[nH+]2)C[C@H]1Cc1ccccc1 ZINC000013813361 211062254 /nfs/dbraw/zinc/06/22/54/211062254.db2.gz IUUJGHBXCLUSHQ-OAQYLSRUSA-N 1 2 360.461 3.390 1 0 FGAFLO CN(Cc1[nH]cc[nH+]1)c1ncnc2ccc(-c3ccc4c(c3)OCO4)cc21 ZINC000064587579 212040742 /nfs/dbraw/zinc/04/07/42/212040742.db2.gz NDCWSHMFDBDIQV-UHFFFAOYSA-N 1 2 359.389 3.385 1 0 FGAFLO Fc1ccc([C@@H](c2nnnn2Cc2ccccc2)[NH+]2CCCCC2)cc1 ZINC000058581665 212012367 /nfs/dbraw/zinc/01/23/67/212012367.db2.gz GCQNSCMXSPQKFM-IBGZPJMESA-N 1 2 351.429 3.436 1 0 FGAFLO C[NH+](C)[C@@H]1CCN(c2nc(-c3c(O)cccc3F)nc3ccccc32)C1 ZINC000066111767 221241492 /nfs/dbraw/zinc/24/14/92/221241492.db2.gz VOXQPZIYONOPBH-CYBMUJFWSA-N 1 2 352.413 3.282 1 0 FGAFLO Cc1noc(C)c1C(=O)N1CCC2(CCCN(c3cccc[nH+]3)C2)CC1 ZINC000004238058 132386551 /nfs/dbraw/zinc/38/65/51/132386551.db2.gz MRXDPAUIZIGPLW-UHFFFAOYSA-N 1 2 354.454 3.209 1 0 FGAFLO Cc1ccc(NC(=O)[C@@]2(C)CC[N@@H+]2Cc2cccc3c2OCO3)cc1O ZINC000061926531 212028065 /nfs/dbraw/zinc/02/80/65/212028065.db2.gz OKYGXBWJKKRNDQ-HXUWFJFHSA-N 1 2 354.406 3.032 3 0 FGAFLO Cc1ccc(NC(=O)[C@@]2(C)CC[N@H+]2Cc2cccc3c2OCO3)cc1O ZINC000061926531 212028069 /nfs/dbraw/zinc/02/80/69/212028069.db2.gz OKYGXBWJKKRNDQ-HXUWFJFHSA-N 1 2 354.406 3.032 3 0 FGAFLO C[NH+]1CCN(C(=O)c2nc(-c3ccc(Cl)cc3)n3c2CCCCC3)CC1 ZINC000020556906 211288125 /nfs/dbraw/zinc/28/81/25/211288125.db2.gz REBGUWBJJHCZMH-UHFFFAOYSA-N 1 2 372.900 3.318 1 0 FGAFLO O=S(=O)(Nc1ccc2[nH]cc(C[C@H]3CCC[NH2+]3)c2c1)c1ccccc1F ZINC000013607616 211043265 /nfs/dbraw/zinc/04/32/65/211043265.db2.gz BQNZPWGLMFRZRQ-CQSZACIVSA-N 1 2 373.453 3.402 1 0 FGAFLO CCCN(CCC)c1nc(N)[nH+]c2c1N[C@@H](c1ccc(OC)cc1)CN2 ZINC000013474492 211035503 /nfs/dbraw/zinc/03/55/03/211035503.db2.gz QRWBKJRYFMHWON-OAHLLOKOSA-N 1 2 356.474 3.273 1 0 FGAFLO CCCN(CCC)c1[nH+]c(N)nc2c1N[C@@H](c1ccc(OC)cc1)CN2 ZINC000013474492 211035504 /nfs/dbraw/zinc/03/55/04/211035504.db2.gz QRWBKJRYFMHWON-OAHLLOKOSA-N 1 2 356.474 3.273 1 0 FGAFLO CCOC(=O)C1=C(C)Oc2[nH+]c3c(c(N)c2[C@H]1c1ccco1)CCCC3 ZINC000103219404 222325973 /nfs/dbraw/zinc/32/59/73/222325973.db2.gz WVRHLGACEZALAP-INIZCTEOSA-N 1 2 354.406 3.497 1 0 FGAFLO CCNC(=O)Nc1nc2cc(N)[nH+]cc2cc1-c1cc(OC)cc(OC)c1 ZINC000021289447 211311365 /nfs/dbraw/zinc/31/13/65/211311365.db2.gz ANRWHDLTBMMQJD-UHFFFAOYSA-N 1 2 367.409 3.038 1 0 FGAFLO C[NH+](C)[C@@H]1CCN(c2nc(-c3cc(F)ccc3O)nc3ccccc32)C1 ZINC000066102760 221241835 /nfs/dbraw/zinc/24/18/35/221241835.db2.gz FPSVGXNYYZEPRE-CQSZACIVSA-N 1 2 352.413 3.282 1 0 FGAFLO O=c1[nH]c2ccccc2c(O)c1CCC[NH+]1CCN(c2ccccc2)CC1 ZINC000169317046 132261649 /nfs/dbraw/zinc/26/16/49/132261649.db2.gz YZQQMFPWHJROTN-LJQANCHMSA-N 1 2 363.461 3.040 1 0 FGAFLO O=C1Nc2ccccc2C(=O)[C@H]1CCC[NH+]1CCN(c2ccccc2)CC1 ZINC000169317046 132261650 /nfs/dbraw/zinc/26/16/50/132261650.db2.gz YZQQMFPWHJROTN-LJQANCHMSA-N 1 2 363.461 3.040 1 0 FGAFLO O=S(=O)(Nc1cccc(Cl)c1)c1ccc2c(c1)C[NH2+][C@H](CF)C2 ZINC000013581967 220076419 /nfs/dbraw/zinc/07/64/19/220076419.db2.gz WBZQOSVIMPTQKE-HNNXBMFYSA-N 1 2 354.834 3.125 1 0 FGAFLO O=C1C(=C(O)c2cccs2)CC[C@@H]2[C@H]3CCC[N@@H+]4CCC[C@@H](CN12)[C@@H]34 ZINC000102987676 222316886 /nfs/dbraw/zinc/31/68/86/222316886.db2.gz OOHTXEVODQRYSL-JMIFQINSSA-N 1 2 358.507 3.042 1 0 FGAFLO O=C1C(=C(O)c2cccs2)CC[C@@H]2[C@H]3CCC[N@H+]4CCC[C@@H](CN12)[C@@H]34 ZINC000102987676 222316890 /nfs/dbraw/zinc/31/68/90/222316890.db2.gz OOHTXEVODQRYSL-JMIFQINSSA-N 1 2 358.507 3.042 1 0 FGAFLO COc1cc2c(c(O)c1OC)-c1c(OC)c(OC)cc3c1[C@@H](C2)[N@H+](C)CC3 ZINC000069482325 291071397 /nfs/dbraw/zinc/07/13/97/291071397.db2.gz GBUQJVLCWBIHSU-CYBMUJFWSA-N 1 2 371.433 3.179 1 0 biogenic,in-vitro FGAFLO COc1cc2c(c(O)c1OC)-c1c(OC)c(OC)cc3c1[C@@H](C2)[N@@H+](C)CC3 ZINC000069482325 291071398 /nfs/dbraw/zinc/07/13/98/291071398.db2.gz GBUQJVLCWBIHSU-CYBMUJFWSA-N 1 2 371.433 3.179 1 0 biogenic,in-vitro FGAFLO CCCC(=O)c1ccc(OCCC[NH+]2CCN(C(=O)OCC)CC2)cc1 ZINC000013444691 220066768 /nfs/dbraw/zinc/06/67/68/220066768.db2.gz KZBINGTZAGPLQP-UHFFFAOYSA-N 1 2 362.470 3.212 1 0 FGAFLO COc1ccc(-c2nn(CCn3cc[nH+]c3)c(=O)c3ccccc32)s1 ZINC000013600524 220078264 /nfs/dbraw/zinc/07/82/64/220078264.db2.gz AAUPUPPWUXPABG-UHFFFAOYSA-N 1 2 352.419 3.030 1 0 FGAFLO O=C(C[NH+]1CCN(c2ccc(Cl)cc2)CC1)Nc1ccc(F)c(F)c1 ZINC000058139169 136130481 /nfs/dbraw/zinc/13/04/81/136130481.db2.gz QATJTGDMWFQPQZ-UHFFFAOYSA-N 1 2 365.811 3.379 3 0 FGAFLO Fc1ccc([C@H](c2nnnn2Cc2ccccc2)[NH+]2CCCCC2)cc1 ZINC000062224962 221139804 /nfs/dbraw/zinc/13/98/04/221139804.db2.gz GCQNSCMXSPQKFM-LJQANCHMSA-N 1 2 351.429 3.436 1 0 FGAFLO O[C@H]1CC[C@H](Nc2nc(N3CCCCC3)[nH+]cc2-c2ccccn2)CC1 ZINC000103242203 132237143 /nfs/dbraw/zinc/23/71/43/132237143.db2.gz BXVCQFJVWUUMKU-IYBDPMFKSA-N 1 2 353.470 3.244 1 0 FGAFLO Cc1c(C(=O)c2cccc(N)c2)c2ccccc2n1CC[NH+]1CCOCC1 ZINC000013820982 220096637 /nfs/dbraw/zinc/09/66/37/220096637.db2.gz PQAXTZMUDVIKCC-UHFFFAOYSA-N 1 2 363.461 3.095 1 0 FGAFLO C[NH+](C)[C@@H]1CCN(c2nc(-c3cccc(F)c3O)nc3ccccc32)C1 ZINC000066102811 221241914 /nfs/dbraw/zinc/24/19/14/221241914.db2.gz ISFGRLJSCBBNGF-CYBMUJFWSA-N 1 2 352.413 3.282 1 0 FGAFLO CCN1c2ncc(COc3cc[nH+]cc3)cc2C(=O)N(C)c2cccnc21 ZINC000005842374 581095806 /nfs/dbraw/zinc/09/58/06/581095806.db2.gz LZPSTBKXZZSDCN-UHFFFAOYSA-N 1 2 361.405 3.199 1 0 FGAFLO COc1ccc(-c2c[nH+]cn2-c2cc(OC)c(OC)c(OC)c2)cc1O ZINC000013473114 220068498 /nfs/dbraw/zinc/06/84/98/220068498.db2.gz DJFPFYVLJXYUSM-UHFFFAOYSA-N 1 2 356.378 3.279 1 0 FGAFLO O=C1Nc2c(cccc2C(F)(F)F)[C@]1(c1ccc(O)cc1)n1cc[nH+]c1 ZINC000064540595 221147450 /nfs/dbraw/zinc/14/74/50/221147450.db2.gz CYHFULDVISFKNH-KRWDZBQOSA-N 1 2 359.307 3.352 1 0 FGAFLO C[NH+](C)[C@@H]1CCN(c2nc(-c3ccc(F)cc3O)nc3ccccc32)C1 ZINC000066102364 221240919 /nfs/dbraw/zinc/24/09/19/221240919.db2.gz BAHFWJFHZZTNHY-CQSZACIVSA-N 1 2 352.413 3.282 1 0 FGAFLO COc1ccc2oc(N3CC[NH+](Cc4ccccc4)CC3)cc(=O)c2c1 ZINC000103073931 132236786 /nfs/dbraw/zinc/23/67/86/132236786.db2.gz ZRJFEXLWBNZPJQ-UHFFFAOYSA-N 1 2 350.418 3.124 1 0 FGAFLO