smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name FC(F)(F)c1n[nH]c(Br)c1Br ZINC000095642576 617877783 /nfs/dbraw/zinc/87/77/83/617877783.db2.gz VHHYNYQILBLCLP-UHFFFAOYSA-N 0 1 293.868 2.954 40 0 CFABMN COc1cccc([C@H](N)c2nnc(-c3ccccc3C)[nH]2)c1 ZINC000095533575 185005596 /nfs/dbraw/zinc/00/55/96/185005596.db2.gz IGUAHHXOQSUTNY-HNNXBMFYSA-N 0 1 294.358 2.837 40 0 CFABMN COc1cccc(-c2nnc([C@@H](N)c3ccc(F)cc3)[nH]2)c1 ZINC000095533259 185007311 /nfs/dbraw/zinc/00/73/11/185007311.db2.gz PBRHYIDKGILWCE-AWEZNQCLSA-N 0 1 298.321 2.668 40 0 CFABMN Cc1ccc2[nH]c(CO[C@H]3CN(C(C)C)C[C@H]3F)nc2c1 ZINC000096112317 185100656 /nfs/dbraw/zinc/10/06/56/185100656.db2.gz DCOJTAJYKJTYMI-DOMZBBRYSA-N 0 1 291.370 2.819 40 0 biogenic,in-vitro CFABMN Cc1ccc2nc(CO[C@H]3CN(C(C)C)C[C@H]3F)[nH]c2c1 ZINC000096112317 185100661 /nfs/dbraw/zinc/10/06/61/185100661.db2.gz DCOJTAJYKJTYMI-DOMZBBRYSA-N 0 1 291.370 2.819 40 0 biogenic,in-vitro CFABMN COC[C@@]12CCO[C@@H]1CCN(Cc1ccc(F)c(F)c1)C2 ZINC000096110330 185100927 /nfs/dbraw/zinc/10/09/27/185100927.db2.gz FVQDKXOXZZGSQK-CVEARBPZSA-N 0 1 297.345 2.592 40 0 CFABMN COc1cc(-c2n[nH]c(-c3ccc(F)cc3)n2)ccc1O ZINC000085384061 179046423 /nfs/dbraw/zinc/04/64/23/179046423.db2.gz IXQRVEYURIBCKW-UHFFFAOYSA-N 0 1 285.278 2.992 40 0 CFABMN COc1cc(-c2nnc(-c3ccc(F)cc3)[nH]2)ccc1O ZINC000085384061 179046425 /nfs/dbraw/zinc/04/64/25/179046425.db2.gz IXQRVEYURIBCKW-UHFFFAOYSA-N 0 1 285.278 2.992 40 0 CFABMN C[N@H+]1C[C@H](C(=O)[O-])C[C@H]1c1ccc(Br)cc1 ZINC000257784931 348307228 /nfs/dbraw/zinc/30/72/28/348307228.db2.gz LJDMREXUBCRUQH-KOLCDFICSA-N 0 1 284.153 2.527 40 0 CFABMN CC[C@@H](C)n1cc(/C=C2/NC(=O)NC2=O)c2ccccc21 ZINC000000108286 371532741 /nfs/dbraw/zinc/53/27/41/371532741.db2.gz SXTTULFGFHDIBZ-SEEODLKFSA-N 0 1 283.331 2.793 40 0 CFABMN CCn1cc(CNCc2cccc(OC)c2)c(C)n1 ZINC000002536076 371734886 /nfs/dbraw/zinc/73/48/86/371734886.db2.gz GVKQZGVNECOEAV-UHFFFAOYSA-N 0 1 259.353 2.510 40 0 CFABMN CCC(CC)C(=O)NC[C@H]1C[C@@H]2CC[N@H+]1C[C@@H]2CC ZINC000008635813 371897860 /nfs/dbraw/zinc/89/78/60/371897860.db2.gz DZMBFUFMIDGEAW-SOUVJXGZSA-N 0 1 266.429 2.659 40 0 biogenic,in-vitro CFABMN OCCN(Cc1cccs1)Cc1cccs1 ZINC000013997390 372056829 /nfs/dbraw/zinc/05/68/29/372056829.db2.gz UZLGVJDFEIVEDP-UHFFFAOYSA-N 0 1 253.392 2.804 40 0 CFABMN Cc1ccc(C)n1-c1sc2c(c1C(=O)[O-])CC[N@H+](C)C2 ZINC000015014548 372076538 /nfs/dbraw/zinc/07/65/38/372076538.db2.gz ATLAZQXHQNGKGG-UHFFFAOYSA-N 0 1 290.388 2.842 40 0 CFABMN CSc1n[nH]c(NC(=S)Nc2ccccc2Cl)n1 ZINC000016248695 372103504 /nfs/dbraw/zinc/10/35/04/372103504.db2.gz LARIOJNFJMVYFC-UHFFFAOYSA-N 0 1 299.812 2.989 40 0 CFABMN CSc1n[nH]c(NC(=O)Nc2cccc(Cl)c2)n1 ZINC000016248671 372103649 /nfs/dbraw/zinc/10/36/49/372103649.db2.gz WRVVWAUNWXFETI-UHFFFAOYSA-N 0 1 283.744 2.824 40 0 CFABMN CCCCCC[C@H]1[C@@H](C(C)=O)[C@](C)(O)CC(=O)[C@@H]1C(C)=O ZINC000025174134 372291821 /nfs/dbraw/zinc/29/18/21/372291821.db2.gz IZGODBBOEQDHGP-MWQQHZPXSA-N 0 1 296.407 2.707 40 0 CFABMN CC(C)[N@@H+](CC(=O)[O-])Cc1ccc(Br)cc1 ZINC000032133004 372432849 /nfs/dbraw/zinc/43/28/49/372432849.db2.gz AQIVORVEXGUOEN-UHFFFAOYSA-N 0 1 286.169 2.744 40 0 CFABMN O=C([O-])[C@@H]1CCC[N@@H+](Cc2ccc(Cl)s2)C1 ZINC000035083958 372537353 /nfs/dbraw/zinc/53/73/53/372537353.db2.gz XSEUFAQCZMZEAB-MRVPVSSYSA-N 0 1 259.758 2.698 40 0 CFABMN CC[N@@H+](CC(=O)[O-])Cc1ccc(Cl)cc1Cl ZINC000038017863 372771164 /nfs/dbraw/zinc/77/11/64/372771164.db2.gz BNJPCUMMXVTXLT-UHFFFAOYSA-N 0 1 262.136 2.900 40 0 CFABMN C[C@@H](NCc1ccc(F)cc1)C(=O)N1CCC(C)CC1 ZINC000057467038 373594287 /nfs/dbraw/zinc/59/42/87/373594287.db2.gz ZTKSEOTWGRYXOD-CYBMUJFWSA-N 0 1 278.371 2.562 40 0 CFABMN Cn1cc(CN(Cc2ccccc2)C[C@@H]2CCCO2)cn1 ZINC000057605205 373601306 /nfs/dbraw/zinc/60/13/06/373601306.db2.gz IMEQMPWUCXQWFC-KRWDZBQOSA-N 0 1 285.391 2.601 40 0 CFABMN CO[C@@H]1CCN(Cc2nccs2)[C@H]1Cc1ccccc1 ZINC000096200055 375477751 /nfs/dbraw/zinc/47/77/51/375477751.db2.gz KOMBJEOJWYDIRC-LSDHHAIUSA-N 0 1 288.416 2.975 40 0 CFABMN CCCn1cc(CNCc2cc(C)nn2CCC)c(C)n1 ZINC000256049966 190003070 /nfs/dbraw/zinc/00/30/70/190003070.db2.gz CCIDHRDMLCWKSN-UHFFFAOYSA-N 0 1 289.427 2.806 40 0 CFABMN COc1ccccc1CNCc1cnn(CC(C)C)c1 ZINC000256053549 190004643 /nfs/dbraw/zinc/00/46/43/190004643.db2.gz RWUNDVLDIRASOO-UHFFFAOYSA-N 0 1 273.380 2.838 40 0 CFABMN CCCn1cc(CNCc2cnn(C(C)C)c2)c(C)n1 ZINC000256054765 190005563 /nfs/dbraw/zinc/00/55/63/190005563.db2.gz XQHMUGMGHYFKFG-UHFFFAOYSA-N 0 1 275.400 2.669 40 0 CFABMN Cc1nn(C2CCCC2)cc1CNCc1cnn(C)c1C ZINC000256054504 190005720 /nfs/dbraw/zinc/00/57/20/190005720.db2.gz WPNXGUOWBVLIPX-UHFFFAOYSA-N 0 1 287.411 2.638 40 0 CFABMN CC(C)[N@H+]1CCC[C@H](c2cccc(CCC(=O)[O-])n2)C1 ZINC000257198315 190011140 /nfs/dbraw/zinc/01/11/40/190011140.db2.gz YUMGKPCMJVBXDU-ZDUSSCGKSA-N 0 1 276.380 2.687 40 0 CFABMN c1ccc(C[C@H]2CC3(CN(Cc4ccncc4)C3)CO2)cc1 ZINC000257224089 190015618 /nfs/dbraw/zinc/01/56/18/190015618.db2.gz FAFSSUDXBOKJFY-SFHVURJKSA-N 0 1 294.398 2.915 40 0 CFABMN Cc1nccc([C@H]2CCCN(Cc3cccnc3)C2)n1 ZINC000257230117 190016567 /nfs/dbraw/zinc/01/65/67/190016567.db2.gz GAWYJQZJCPODTC-HNNXBMFYSA-N 0 1 268.364 2.560 40 0 CFABMN Cc1cn(C)c([C@H]2CCC[N@@H+]2Cc2cccc(C(=O)[O-])c2)n1 ZINC000257243097 190018196 /nfs/dbraw/zinc/01/81/96/190018196.db2.gz IFLMPXCQVHUPOV-OAHLLOKOSA-N 0 1 299.374 2.764 40 0 CFABMN Cc1cn(C)c([C@H]2CCC[N@H+]2Cc2cccc(C(=O)[O-])c2)n1 ZINC000257243097 190018197 /nfs/dbraw/zinc/01/81/97/190018197.db2.gz IFLMPXCQVHUPOV-OAHLLOKOSA-N 0 1 299.374 2.764 40 0 CFABMN Cc1nccc(CN2CCC[C@H](c3nccs3)C2)n1 ZINC000257263124 190022133 /nfs/dbraw/zinc/02/21/33/190022133.db2.gz LONKPNPGLJOJII-LBPRGKRZSA-N 0 1 274.393 2.621 40 0 CFABMN Cc1nccc([C@H]2CN(C3CCCCCC3)CCO2)n1 ZINC000257284081 190026453 /nfs/dbraw/zinc/02/64/53/190026453.db2.gz PBEFUXQRPBFSCL-MRXNPFEDSA-N 0 1 275.396 2.881 40 0 CFABMN Cc1ccc(CC(=O)N2CC[C@@H](c3[nH]ncc3C)C2)s1 ZINC000257314613 190032525 /nfs/dbraw/zinc/03/25/25/190032525.db2.gz UXSCDYGMTDZOPU-GFCCVEGCSA-N 0 1 289.404 2.647 40 0 CFABMN Cc1c[nH]c([C@H]2CCC[N@@H+]2Cc2ccc(C(=O)[O-])cc2)n1 ZINC000257314937 190032782 /nfs/dbraw/zinc/03/27/82/190032782.db2.gz UZFFMFIZIZSCFY-CQSZACIVSA-N 0 1 285.347 2.753 40 0 CFABMN Cc1c[nH]c([C@H]2CCC[N@H+]2Cc2ccc(C(=O)[O-])cc2)n1 ZINC000257314937 190032783 /nfs/dbraw/zinc/03/27/83/190032783.db2.gz UZFFMFIZIZSCFY-CQSZACIVSA-N 0 1 285.347 2.753 40 0 CFABMN Cc1cc(CC[C@H]2CCCN2Cc2nccn2C)ccn1 ZINC000257336457 190036523 /nfs/dbraw/zinc/03/65/23/190036523.db2.gz YOMWYRDZJXDCDO-MRXNPFEDSA-N 0 1 284.407 2.721 40 0 CFABMN CCCNC(=O)Oc1c(C)cc(C)cc1CN(C)C ZINC000255187864 383477647 /nfs/dbraw/zinc/47/76/47/383477647.db2.gz HGFXXUSLXKTCKQ-UHFFFAOYSA-N 0 1 264.369 2.863 40 0 CFABMN CSc1ncc(CNCc2cccs2)cn1 ZINC000062717212 393627182 /nfs/dbraw/zinc/62/71/82/393627182.db2.gz ZJXFMUZTYHDIHT-UHFFFAOYSA-N 0 1 251.380 2.550 40 0 CFABMN Clc1cccc(NCCc2nc(C3CC3)n[nH]2)c1 ZINC000062719082 393627345 /nfs/dbraw/zinc/62/73/45/393627345.db2.gz FFJMYVFWSVJTBC-UHFFFAOYSA-N 0 1 262.744 2.990 40 0 CFABMN Clc1cccc(NCCc2n[nH]c(C3CC3)n2)c1 ZINC000062719082 393627349 /nfs/dbraw/zinc/62/73/49/393627349.db2.gz FFJMYVFWSVJTBC-UHFFFAOYSA-N 0 1 262.744 2.990 40 0 CFABMN CCc1ccc2[nH]cc(C(=O)N3CCCCC3)c(=O)c2c1 ZINC000004861623 170032167 /nfs/dbraw/zinc/03/21/67/170032167.db2.gz HLARWLGCZPLHOG-UHFFFAOYSA-N 0 1 284.359 2.717 40 0 CFABMN C=COCCc1c(C)[nH]n(-c2ccccc2OC)c1=O ZINC000009939718 170391427 /nfs/dbraw/zinc/39/14/27/170391427.db2.gz YYHXFXVEUSDOCF-UHFFFAOYSA-N 0 1 274.320 2.598 40 0 CFABMN C=COCCc1c(C)[nH]n(-c2cccc(C)c2)c1=O ZINC000010157360 170399099 /nfs/dbraw/zinc/39/90/99/170399099.db2.gz LXXSYUYCAZFGAF-UHFFFAOYSA-N 0 1 258.321 2.897 40 0 CFABMN C[C@@H]1CNCCN1C(=O)c1ccc(-c2ccccc2)cc1 ZINC000071978925 176307832 /nfs/dbraw/zinc/30/78/32/176307832.db2.gz IQOAXPHLAHQTIB-CQSZACIVSA-N 0 1 280.371 2.788 40 0 CFABMN Ic1ccccc1CN1CCCC1 ZINC000072226033 176343380 /nfs/dbraw/zinc/34/33/80/176343380.db2.gz WGJITBHZDTYAFB-UHFFFAOYSA-N 0 1 287.144 2.887 40 0 CFABMN CC(C)[N@H+]1CCC[C@@](CCCc2ccccn2)(C(=O)[O-])C1 ZINC000072343781 176372182 /nfs/dbraw/zinc/37/21/82/176372182.db2.gz WGMGWIPNBOAHRE-QGZVFWFLSA-N 0 1 290.407 2.980 40 0 CFABMN CC(C)(C)C(=O)N1CCC[C@@H]1c1n[nH]c(-c2ccncc2)n1 ZINC000072373545 176384671 /nfs/dbraw/zinc/38/46/71/176384671.db2.gz VTNCYGSNSGBVEN-GFCCVEGCSA-N 0 1 299.378 2.576 40 0 CFABMN Cc1cc(Nc2ncccn2)nc([C@@H]2CCCN2C(C)C)n1 ZINC000072382385 176388348 /nfs/dbraw/zinc/38/83/48/176388348.db2.gz HHAUJRQBLKKEJH-ZDUSSCGKSA-N 0 1 298.394 2.864 40 0 CFABMN CC[N@H+]1CCC[C@H]1c1csc([N-]c2ncccn2)n1 ZINC000072384596 176388541 /nfs/dbraw/zinc/38/85/41/176388541.db2.gz QFPVLRVUMDTSLV-NSHDSACASA-N 0 1 275.381 2.834 40 0 CFABMN Cc1cn[nH]c1[C@@H]1CCCCN1C(=O)c1c(C)noc1C ZINC000072385671 176390384 /nfs/dbraw/zinc/39/03/84/176390384.db2.gz BNQPSDINBQTAFP-LBPRGKRZSA-N 0 1 288.351 2.690 40 0 CFABMN O=C1NC(=O)/C(=C\c2cccc(Oc3ccccc3)c2)N1 ZINC000059245263 262387253 /nfs/dbraw/zinc/38/72/53/262387253.db2.gz STUDWTHTZPTRTC-GXDHUFHOSA-N 0 1 280.283 2.659 40 0 CFABMN Cc1cc(C)cc(NCCc2nc(C3CC3)n[nH]2)c1 ZINC000062719016 333176073 /nfs/dbraw/zinc/17/60/73/333176073.db2.gz TWHROQUATNMSDO-UHFFFAOYSA-N 0 1 256.353 2.954 40 0 CFABMN Cc1cc(C)cc(NCCc2n[nH]c(C3CC3)n2)c1 ZINC000062719016 333176074 /nfs/dbraw/zinc/17/60/74/333176074.db2.gz TWHROQUATNMSDO-UHFFFAOYSA-N 0 1 256.353 2.954 40 0 CFABMN CC(C)(C)Nc1nc(NCc2ccccn2)cc(C2CC2)n1 ZINC000329069672 570338010 /nfs/dbraw/zinc/33/80/10/570338010.db2.gz YZDXGNOQGAMZLZ-UHFFFAOYSA-N 0 1 297.406 2.993 40 0 CFABMN N[C@@H](c1nnc(-c2ccncc2)[nH]1)c1ccc(Cl)cc1 ZINC000095533929 185007202 /nfs/dbraw/zinc/00/72/02/185007202.db2.gz HVCZUFQFIUSUON-GFCCVEGCSA-N 0 1 285.738 2.568 40 0 CFABMN Cc1ccc(C[N@H+]2CC[C@H](C(=O)[O-])C2)c(Cl)c1 ZINC000235886537 348229989 /nfs/dbraw/zinc/22/99/89/348229989.db2.gz DWPCZNYWLNOJCG-NSHDSACASA-N 0 1 253.729 2.555 40 0 CFABMN C[N@H+]1CC[C@@H](C(=O)[O-])C[C@H]1c1c[nH]c2ccccc21 ZINC000257198238 348305909 /nfs/dbraw/zinc/30/59/09/348305909.db2.gz WWVYTKGNQXVUHO-YGRLFVJLSA-N 0 1 258.321 2.635 40 0 CFABMN CN(C(=O)OC(C)(C)C)[C@@H](C(=N)NO)c1ccccc1 ZINC000409442630 348603011 /nfs/dbraw/zinc/60/30/11/348603011.db2.gz YHXRYLKRDWDUSK-LLVKDONJSA-N 0 1 279.340 2.551 40 0 CFABMN C[C@H](NCc1cnc(N2CCCC2)nc1)c1ccccc1 ZINC000062717790 539958985 /nfs/dbraw/zinc/95/89/85/539958985.db2.gz IUQAFRHUUWHGQJ-AWEZNQCLSA-N 0 1 282.391 2.928 40 0 CFABMN Cc1ccc(CNc2cc(C3CC3)nc(NC(C)C)n2)cc1 ZINC000328971204 202134125 /nfs/dbraw/zinc/13/41/25/202134125.db2.gz DNYNSHCOSCTGDF-UHFFFAOYSA-N 0 1 296.418 2.939 40 0 CFABMN CCn1cc(CNCc2ccc(OC)cc2)c(C)n1 ZINC000002536074 371734428 /nfs/dbraw/zinc/73/44/28/371734428.db2.gz LZJZSDOKZXVYCE-UHFFFAOYSA-N 0 1 259.353 2.510 40 0 CFABMN O=C(CN1CCCC1)NC(c1ccccc1)c1ccccc1 ZINC000003603967 371812533 /nfs/dbraw/zinc/81/25/33/371812533.db2.gz PZUGUHSUBUNLKU-UHFFFAOYSA-N 0 1 294.398 2.988 40 0 CFABMN O=C(CN1CCC(c2ccc(F)cc2)CC1)N1CCCC1 ZINC000012113951 371945000 /nfs/dbraw/zinc/94/50/00/371945000.db2.gz SYBFQGUUARDOMP-UHFFFAOYSA-N 0 1 290.382 2.628 40 0 CFABMN CCCc1cc(C(=O)N(C)CCOc2ccccc2)n[nH]1 ZINC000012146854 371945815 /nfs/dbraw/zinc/94/58/15/371945815.db2.gz XQOUIINENVWOAH-UHFFFAOYSA-N 0 1 287.363 2.513 40 0 CFABMN CCc1nc(NC(=O)c2ccc3c(C)c(C)[nH]c3c2)n[nH]1 ZINC000012181836 371947846 /nfs/dbraw/zinc/94/78/46/371947846.db2.gz XQIBYEMWYZOCMN-UHFFFAOYSA-N 0 1 283.335 2.718 40 0 CFABMN CCc1n[nH]c(NC(=O)c2ccc3c(C)c(C)[nH]c3c2)n1 ZINC000012181836 371947854 /nfs/dbraw/zinc/94/78/54/371947854.db2.gz XQIBYEMWYZOCMN-UHFFFAOYSA-N 0 1 283.335 2.718 40 0 CFABMN CCc1nc(N)nc(N)c1-c1ccc(N2CCCCC2)cc1 ZINC000013212310 372020302 /nfs/dbraw/zinc/02/03/02/372020302.db2.gz HFTMADBRHXOVCD-UHFFFAOYSA-N 0 1 297.406 2.861 40 0 CFABMN O=C(CNCc1ccc(F)cc1)Nc1ccccc1 ZINC000013479832 372029590 /nfs/dbraw/zinc/02/95/90/372029590.db2.gz VPVNOHSFJMAZCF-UHFFFAOYSA-N 0 1 258.296 2.554 40 0 CFABMN 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ZINC000256054305 190005463 /nfs/dbraw/zinc/00/54/63/190005463.db2.gz VVBLSCNQAAZBGN-UHFFFAOYSA-N 0 1 295.333 2.755 40 0 CFABMN Cc1cnc([C@H]2CCCN(Cc3ccnc(C)n3)C2)s1 ZINC000257204012 190011878 /nfs/dbraw/zinc/01/18/78/190011878.db2.gz ASQJHOBYMMSJSL-ZDUSSCGKSA-N 0 1 288.420 2.930 40 0 CFABMN c1ccc(CCN2CCO[C@H](Cc3cccnc3)C2)cc1 ZINC000257209205 190012185 /nfs/dbraw/zinc/01/21/85/190012185.db2.gz BPJRQDUCRBJTNZ-GOSISDBHSA-N 0 1 282.387 2.568 40 0 CFABMN O=C([O-])c1ccccc1C[N@H+]1CCC[C@H](Cc2cc[nH]n2)C1 ZINC000257209517 190012260 /nfs/dbraw/zinc/01/22/60/190012260.db2.gz BQTAAXLQHDDUFC-CYBMUJFWSA-N 0 1 299.374 2.563 40 0 CFABMN O=C([O-])c1ccccc1C[N@@H+]1CCC[C@H](Cc2ccn[nH]2)C1 ZINC000257209517 190012261 /nfs/dbraw/zinc/01/22/61/190012261.db2.gz BQTAAXLQHDDUFC-CYBMUJFWSA-N 0 1 299.374 2.563 40 0 CFABMN O=C([O-])c1ccccc1C[N@H+]1CCC[C@H](Cc2ccn[nH]2)C1 ZINC000257209517 190012262 /nfs/dbraw/zinc/01/22/62/190012262.db2.gz BQTAAXLQHDDUFC-CYBMUJFWSA-N 0 1 299.374 2.563 40 0 CFABMN 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393838479 /nfs/dbraw/zinc/83/84/79/393838479.db2.gz HANFIRGTYIBHNI-MLGOLLRUSA-N 0 1 289.400 2.787 40 0 CFABMN C[N@H+]1CCC[C@@H]1c1nccnc1-c1cccc(C(=O)[O-])c1 ZINC000257275714 393945206 /nfs/dbraw/zinc/94/52/06/393945206.db2.gz NQPVYOWRNPFAQE-CYBMUJFWSA-N 0 1 283.331 2.609 40 0 CFABMN CCCN1C(=O)c2n[nH]c(C)c2[C@@H]1c1ccccc1 ZINC000004909549 170040198 /nfs/dbraw/zinc/04/01/98/170040198.db2.gz MWTBZGJJAWLJRO-AWEZNQCLSA-N 0 1 255.321 2.673 40 0 CFABMN COc1ccc(C(=O)c2ccccc2OC)c(O)c1 ZINC000005513213 170106154 /nfs/dbraw/zinc/10/61/54/170106154.db2.gz SJRPBAZPDYDFEO-UHFFFAOYSA-N 0 1 258.273 2.640 40 0 CFABMN CCOC(=O)c1c(N)n[nH]c1Nc1ccccc1Cl ZINC000005607737 170119454 /nfs/dbraw/zinc/11/94/54/170119454.db2.gz SJGVEQZOFJKHLF-UHFFFAOYSA-N 0 1 280.715 2.566 40 0 CFABMN C[C@@H]1CCC[N@@H+](CCCOc2ccccc2C(=O)[O-])C1 ZINC000008731579 170351057 /nfs/dbraw/zinc/35/10/57/170351057.db2.gz TVUIZJHRVNGCJO-CYBMUJFWSA-N 0 1 277.364 2.886 40 0 CFABMN CCOC(=O)c1[nH]c(-c2ccccc2OC)nc1C ZINC000035320807 172123895 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176396384 /nfs/dbraw/zinc/39/63/84/176396384.db2.gz JDMZWDKPXSKAPY-NSHDSACASA-N 0 1 297.362 2.912 40 0 CFABMN OCCC1CCN(Cc2ccc(Cl)s2)CC1 ZINC000400941921 290025100 /nfs/dbraw/zinc/02/51/00/290025100.db2.gz STQLYPYWUIFCIF-UHFFFAOYSA-N 0 1 259.802 2.996 40 0 CFABMN c1ccc(O[C@@H]2CCCC[C@H]2N2CCOCC2)cc1 ZINC000031759376 304855121 /nfs/dbraw/zinc/85/51/21/304855121.db2.gz DVPJJTVPVSGTRA-HZPDHXFCSA-N 0 1 261.365 2.709 40 0 CFABMN C[N@H+]1C[C@H](C(=O)[O-])[C@H](c2ccc(C(C)(C)C)cc2)C1 ZINC000217664931 333122657 /nfs/dbraw/zinc/12/26/57/333122657.db2.gz UCRDOIZCXCWVCJ-KBPBESRZSA-N 0 1 261.365 2.714 40 0 CFABMN Cc1cccc(-c2nnc([C@H](N)c3ccc(F)cc3)[nH]2)c1 ZINC000095533336 185005556 /nfs/dbraw/zinc/00/55/56/185005556.db2.gz QSNVJUDSMYRSHF-CQSZACIVSA-N 0 1 282.322 2.967 40 0 CFABMN Cc1ccc(CN2CC[C@H]3C[C@H](c4ccncn4)O[C@@H]3C2)o1 ZINC000096046115 185071760 /nfs/dbraw/zinc/07/17/60/185071760.db2.gz COLWVRCYUMORJY-IAOVAPTHSA-N 0 1 299.374 2.730 40 0 CFABMN CC(C)N1C[C@@H](F)[C@@H](OCc2nc3cc(F)ccc3[nH]2)C1 ZINC000096112230 185101119 /nfs/dbraw/zinc/10/11/19/185101119.db2.gz ZOTYBZXFKSMEQT-RISCZKNCSA-N 0 1 295.333 2.649 40 0 biogenic,in-vitro CFABMN Nc1nc(Nc2ccc(Br)c(Cl)c2)n[nH]1 ZINC000211015122 348158818 /nfs/dbraw/zinc/15/88/18/348158818.db2.gz YOUWISRWKBHSQK-UHFFFAOYSA-N 0 1 288.536 2.546 40 0 CFABMN CC1(C)c2cc3nc(-c4ccncc4)[nH]c3cc2NC1=O ZINC000000000883 371508056 /nfs/dbraw/zinc/50/80/56/371508056.db2.gz TVLQBBHUNDMTEC-UHFFFAOYSA-N 0 1 278.315 2.855 40 0 in-man CFABMN O=c1[nH]c(-c2ccccc2)nn1-c1ccccc1Cl ZINC000000024269 371509431 /nfs/dbraw/zinc/50/94/31/371509431.db2.gz WXAFVRHIIVGONB-UHFFFAOYSA-N 0 1 271.707 2.881 40 0 CFABMN O=Cc1c(O)c2ncc1CSCCCCSC2 ZINC000001583061 371682540 /nfs/dbraw/zinc/68/25/40/371682540.db2.gz MZVXIWIJHQTMPZ-UHFFFAOYSA-N 0 1 269.391 2.860 40 0 CFABMN O=c1[nH]c2ccccc2cc1CNCc1cccc(F)c1 ZINC000013998879 372056699 /nfs/dbraw/zinc/05/66/99/372056699.db2.gz GHLDPZHOVCRUNU-UHFFFAOYSA-N 0 1 282.318 2.957 40 0 CFABMN Cn1c(-c2ccccc2)cc(=O)c2c(O)cccc21 ZINC000015113570 372080778 /nfs/dbraw/zinc/08/07/78/372080778.db2.gz PKIWUAXCGOWBKS-UHFFFAOYSA-N 0 1 251.285 2.911 40 0 CFABMN CC(C)C(=O)N[C@H](C)c1n[nH]c(-c2ccc(Cl)cc2)n1 ZINC000019086131 372147606 /nfs/dbraw/zinc/14/76/06/372147606.db2.gz YXZYEWTXPKPXGY-SECBINFHSA-N 0 1 292.770 2.958 40 0 CFABMN CC(C)C(=O)N[C@H](C)c1nc(-c2ccc(Cl)cc2)n[nH]1 ZINC000019086131 372147612 /nfs/dbraw/zinc/14/76/12/372147612.db2.gz YXZYEWTXPKPXGY-SECBINFHSA-N 0 1 292.770 2.958 40 0 CFABMN c1ccc(O[C@H]2CCCC[C@@H]2N2CCOCC2)cc1 ZINC000031759372 372417768 /nfs/dbraw/zinc/41/77/68/372417768.db2.gz DVPJJTVPVSGTRA-HOTGVXAUSA-N 0 1 261.365 2.709 40 0 CFABMN c1c[nH]c(CN2C[C@H]3OC[C@@H](COc4ccccc4)[C@H]3C2)c1 ZINC000096216844 375479331 /nfs/dbraw/zinc/47/93/31/375479331.db2.gz HGTKAPXAXUXIRW-ZTFGCOKTSA-N 0 1 298.386 2.541 40 0 CFABMN CCOc1ccc(CNCc2cnn(CC)c2)cc1 ZINC000256049815 190002831 /nfs/dbraw/zinc/00/28/31/190002831.db2.gz BNXPIMDTWNLZOH-UHFFFAOYSA-N 0 1 259.353 2.592 40 0 CFABMN CCCn1nc(C)cc1CNCc1ccc(OC)cc1 ZINC000256053107 190004182 /nfs/dbraw/zinc/00/41/82/190004182.db2.gz QBJDIQRGHIBYFS-UHFFFAOYSA-N 0 1 273.380 2.900 40 0 CFABMN CC(C)Cn1cc(CNCc2cccc(O)c2)cn1 ZINC000256052657 190004270 /nfs/dbraw/zinc/00/42/70/190004270.db2.gz OEHZNBMLNWTKQQ-UHFFFAOYSA-N 0 1 259.353 2.535 40 0 CFABMN Cc1c(CNCc2ccnn2C(C)C)cnn1C(C)C ZINC000256054438 190005782 /nfs/dbraw/zinc/00/57/82/190005782.db2.gz WGMLDFCDLMNPBX-UHFFFAOYSA-N 0 1 275.400 2.840 40 0 CFABMN Cc1cn[nH]c1[C@H]1CCCCN1C(=O)CCc1cccnc1 ZINC000257200968 190011116 /nfs/dbraw/zinc/01/11/16/190011116.db2.gz AFOKKVNTJDNYLR-OAHLLOKOSA-N 0 1 298.390 2.800 40 0 CFABMN Cc1cc(CN2CCC[C@H](Cc3cccnc3)C2)no1 ZINC000257209314 190012265 /nfs/dbraw/zinc/01/22/65/190012265.db2.gz BPWOAZWOCWXQRU-OAHLLOKOSA-N 0 1 271.364 2.833 40 0 CFABMN O=C(c1[nH]nc2ccccc21)N1CCCC[C@H]1c1cc[nH]n1 ZINC000257211141 190012564 /nfs/dbraw/zinc/01/25/64/190012564.db2.gz BXQZVBOHLMUJDA-AWEZNQCLSA-N 0 1 295.346 2.653 40 0 CFABMN c1csc(CN2CCC[C@@H](Cc3cccnc3)C2)n1 ZINC000257224786 190015649 /nfs/dbraw/zinc/01/56/49/190015649.db2.gz FDIMCQYNZUPDST-AWEZNQCLSA-N 0 1 273.405 2.993 40 0 CFABMN C[N@H+]1CC[C@H](Cc2ccc(-c3cccc(C(=O)[O-])c3)nc2)C1 ZINC000257245723 190019212 /nfs/dbraw/zinc/01/92/12/190019212.db2.gz IQVNYGRFTGKNCF-CQSZACIVSA-N 0 1 296.370 2.941 40 0 CFABMN Cc1cn[nH]c1[C@H]1CCCN(C(=O)Cc2ccccc2C)C1 ZINC000257247971 190019343 /nfs/dbraw/zinc/01/93/43/190019343.db2.gz JBLDDKKBSOAWIU-INIZCTEOSA-N 0 1 297.402 2.975 40 0 CFABMN Cc1cc(C)nc([C@@H]2CCN(Cc3ccnn3C(C)C)C2)n1 ZINC000257292936 190027659 /nfs/dbraw/zinc/02/76/59/190027659.db2.gz QNNKBLASCYCQRC-OAHLLOKOSA-N 0 1 299.422 2.860 40 0 CFABMN Cc1ccc(CC(=O)N2CC[C@H](c3[nH]ncc3C)C2)s1 ZINC000257314614 190032772 /nfs/dbraw/zinc/03/27/72/190032772.db2.gz UXSCDYGMTDZOPU-LBPRGKRZSA-N 0 1 289.404 2.647 40 0 CFABMN CCn1cc(CN2CCC[C@@H]2c2ccnc(NC)c2)c(C)n1 ZINC000257336801 190036321 /nfs/dbraw/zinc/03/63/21/190036321.db2.gz YQCFSBWOVXKHEV-MRXNPFEDSA-N 0 1 299.422 2.985 40 0 CFABMN CNc1cc(N2CCc3ccccc3C2)nc(C2CC2)n1 ZINC000163174410 378957618 /nfs/dbraw/zinc/95/76/18/378957618.db2.gz GXZHMACXEQKPBF-UHFFFAOYSA-N 0 1 280.375 2.958 40 0 CFABMN c1ccc(O[C@H]2CCOC3(CN(C4CCCC4)C3)C2)nc1 ZINC000253596923 383464342 /nfs/dbraw/zinc/46/43/42/383464342.db2.gz YAZHNDLLSFTESA-HNNXBMFYSA-N 0 1 288.391 2.636 40 0 CFABMN CO[C@@H]1CCN(Cc2ccc3ccccc3n2)[C@H]2CCO[C@@H]21 ZINC000096218885 256827431 /nfs/dbraw/zinc/82/74/31/256827431.db2.gz QWCPQWBOGKKAMI-KSZLIROESA-N 0 1 298.386 2.613 40 0 CFABMN O=C(NC1CCCCCC1)c1c[nH]c2ccccc2c1=O ZINC000022233872 393487595 /nfs/dbraw/zinc/48/75/95/393487595.db2.gz KMNJPKZUVXAKNZ-UHFFFAOYSA-N 0 1 284.359 2.981 40 0 CFABMN O=C(c1c[nH]c2ccccc2c1=O)N1CCCCCC1 ZINC000004861533 170032379 /nfs/dbraw/zinc/03/23/79/170032379.db2.gz OHZNTUUFTWKIAF-UHFFFAOYSA-N 0 1 270.332 2.544 40 0 CFABMN Cc1ccc(NC(=O)CN2CCCC2)cc1Br ZINC000005000568 170053408 /nfs/dbraw/zinc/05/34/08/170053408.db2.gz AFMJDKGHMUSEJR-UHFFFAOYSA-N 0 1 297.196 2.792 40 0 CFABMN COc1cc(C=O)ccc1OCCN1CCCC[C@@H]1C ZINC000009237631 170367947 /nfs/dbraw/zinc/36/79/47/170367947.db2.gz BVCFZEKIVNKCMA-ZDUSSCGKSA-N 0 1 277.364 2.761 40 0 CFABMN CCn1cc(CNCc2cc(F)cc(F)c2)c(C)n1 ZINC000020349222 171155603 /nfs/dbraw/zinc/15/56/03/171155603.db2.gz MHFGLYRKWUJDNX-UHFFFAOYSA-N 0 1 265.307 2.779 40 0 CFABMN CCCC[C@@H]([C@@H](O)c1ccccc1)N1CCOCC1 ZINC000031924018 171662775 /nfs/dbraw/zinc/66/27/75/171662775.db2.gz HVIAOPHTMGCYHY-HOTGVXAUSA-N 0 1 263.381 2.611 40 0 CFABMN CC(=O)N1CC[C@H](c2nc3ccc(C(F)(F)F)cc3[nH]2)C1 ZINC000035442874 172202339 /nfs/dbraw/zinc/20/23/39/172202339.db2.gz NALCUEZMFHIUEH-VIFPVBQESA-N 0 1 297.280 2.918 40 0 biogenic,in-vitro CFABMN Cc1c(Cl)cccc1C[N@H+]1CCC[C@@H](C(=O)[O-])C1 ZINC000038539514 174145658 /nfs/dbraw/zinc/14/56/58/174145658.db2.gz RORQZSFBGMKYFZ-GFCCVEGCSA-N 0 1 267.756 2.945 40 0 CFABMN N[C@H](c1ccccc1)c1ccc(Br)cn1 ZINC000044138886 175146252 /nfs/dbraw/zinc/14/62/52/175146252.db2.gz QZJYXNOQPSAICI-GFCCVEGCSA-N 0 1 263.138 2.892 40 0 CFABMN COc1cccc(-c2nc(Cl)nc3nc[nH]c32)c1 ZINC000044909521 175275292 /nfs/dbraw/zinc/27/52/92/175275292.db2.gz CGMZKXGSAKAUOX-UHFFFAOYSA-N 0 1 260.684 2.682 40 0 CFABMN CC(C)[N@H+]1CCC[C@](CCCc2ccccn2)(C(=O)[O-])C1 ZINC000072343782 176371919 /nfs/dbraw/zinc/37/19/19/176371919.db2.gz WGMGWIPNBOAHRE-KRWDZBQOSA-N 0 1 290.407 2.980 40 0 CFABMN CC(C)[N@H+]1CCC[C@](CCCc2cccnc2)(C(=O)[O-])C1 ZINC000072344208 176372650 /nfs/dbraw/zinc/37/26/50/176372650.db2.gz FVZBLPCZGIQPGW-KRWDZBQOSA-N 0 1 290.407 2.980 40 0 CFABMN Cc1nc(Nc2ccccn2)cc([C@H]2CCCN2C)n1 ZINC000072360106 176377050 /nfs/dbraw/zinc/37/70/50/176377050.db2.gz XRMPCNVFBQAGMI-CYBMUJFWSA-N 0 1 269.352 2.690 40 0 CFABMN CC(C)(C)C(=O)N1CCC[C@H]1c1n[nH]c(-c2ccncc2)n1 ZINC000072373546 176384872 /nfs/dbraw/zinc/38/48/72/176384872.db2.gz VTNCYGSNSGBVEN-LBPRGKRZSA-N 0 1 299.378 2.576 40 0 CFABMN CN1CCCC[C@H]1c1ccnc(Nc2ccccn2)n1 ZINC000072377369 176386006 /nfs/dbraw/zinc/38/60/06/176386006.db2.gz GVCPCVRZOUWHFB-ZDUSSCGKSA-N 0 1 269.352 2.772 40 0 CFABMN Cc1cc(Nc2ccccn2)nc([C@@H]2CCCCN2)n1 ZINC000072380748 176387066 /nfs/dbraw/zinc/38/70/66/176387066.db2.gz KWLFLGKKRDWXQK-LBPRGKRZSA-N 0 1 269.352 2.738 40 0 CFABMN Brc1ccc2c(c1)[C@]1(CCC2)COCCN1 ZINC000306145427 276768695 /nfs/dbraw/zinc/76/86/95/276768695.db2.gz FBWJHXXBLQHYNF-ZDUSSCGKSA-N 0 1 282.181 2.601 40 0 CFABMN Cc1ccc(-c2ccc([C@H]3CNCCO3)nc2)cc1 ZINC000072386728 278768242 /nfs/dbraw/zinc/76/82/42/278768242.db2.gz YAKVTWXUGUCHNJ-MRXNPFEDSA-N 0 1 254.333 2.718 40 0 CFABMN CCCNc1ncc(CNCc2ccc(C)cc2)cn1 ZINC000062717707 333176084 /nfs/dbraw/zinc/17/60/84/333176084.db2.gz ASLJYPBERHQVPJ-UHFFFAOYSA-N 0 1 270.380 2.897 40 0 CFABMN Clc1ccc(NCCc2nc(C3CC3)n[nH]2)cc1 ZINC000062719051 333176107 /nfs/dbraw/zinc/17/61/07/333176107.db2.gz GUJUPMFYOJJWCL-UHFFFAOYSA-N 0 1 262.744 2.990 40 0 CFABMN Clc1ccc(NCCc2n[nH]c(C3CC3)n2)cc1 ZINC000062719051 333176108 /nfs/dbraw/zinc/17/61/08/333176108.db2.gz GUJUPMFYOJJWCL-UHFFFAOYSA-N 0 1 262.744 2.990 40 0 CFABMN CCc1nc(CCNc2cccc(Br)c2)n[nH]1 ZINC000062719153 522288075 /nfs/dbraw/zinc/28/80/75/522288075.db2.gz UJLMPCIFJMKQLM-UHFFFAOYSA-N 0 1 295.184 2.784 40 0 CFABMN CCc1nnc(CCNc2cccc(Br)c2)[nH]1 ZINC000062719153 522288087 /nfs/dbraw/zinc/28/80/87/522288087.db2.gz UJLMPCIFJMKQLM-UHFFFAOYSA-N 0 1 295.184 2.784 40 0 CFABMN N[C@@H](c1nnc(-c2cccc(F)c2)[nH]1)c1ccc(F)cc1 ZINC000095533338 185007564 /nfs/dbraw/zinc/00/75/64/185007564.db2.gz FGVZSQWDIIEMNI-CYBMUJFWSA-N 0 1 286.285 2.798 40 0 CFABMN Cc1nccc([C@@H]2C[C@@H]3CCN(Cc4ccco4)C[C@H]3O2)n1 ZINC000096046350 185071525 /nfs/dbraw/zinc/07/15/25/185071525.db2.gz UQCMRECCSUIFNS-RRQGHBQHSA-N 0 1 299.374 2.730 40 0 CFABMN CCO[C@H]1CO[C@]2(C1)CCCN(Cc1scnc1C)C2 ZINC000096107229 185099790 /nfs/dbraw/zinc/09/97/90/185099790.db2.gz QEDIBVNZYQSMAD-HIFRSBDPSA-N 0 1 296.436 2.612 40 0 CFABMN O[C@H]1C[N@H+]2CC[C@H]1C/C2=C\c1ccnc2ccccc12 ZINC000004963783 346210792 /nfs/dbraw/zinc/21/07/92/346210792.db2.gz YHQXMUZXDKRFTL-XECZKGKISA-N 0 1 266.344 2.662 40 0 CFABMN O[C@H]1CN2CC[C@H]1C/C2=C\c1ccnc2ccccc12 ZINC000004963783 346210795 /nfs/dbraw/zinc/21/07/95/346210795.db2.gz YHQXMUZXDKRFTL-XECZKGKISA-N 0 1 266.344 2.662 40 0 CFABMN C[C@@H]1CN(C(=S)c2ccc(O)c(Cl)c2)C[C@@H](C)O1 ZINC000008222649 346223234 /nfs/dbraw/zinc/22/32/34/346223234.db2.gz SWYDHBMUBGWJNN-RKDXNWHRSA-N 0 1 285.796 2.830 40 0 CFABMN O[C@H]1CN2CC[C@@H]1C/C2=C/c1ccnc2ccccc12 ZINC000008628936 346224959 /nfs/dbraw/zinc/22/49/59/346224959.db2.gz YHQXMUZXDKRFTL-WMBPGHKDSA-N 0 1 266.344 2.662 40 0 CFABMN C[N@H+]1CCC[C@@H]1c1nccnc1-c1ccc(C(=O)[O-])cc1 ZINC000257219192 540073451 /nfs/dbraw/zinc/07/34/51/540073451.db2.gz DFYWPHNJDWENMK-CYBMUJFWSA-N 0 1 283.331 2.609 40 0 CFABMN Cc1cc(S(=O)(=O)Nc2cccnc2)c(C)s1 ZINC000001075387 371660390 /nfs/dbraw/zinc/66/03/90/371660390.db2.gz CQEFRFAXHZIKSM-UHFFFAOYSA-N 0 1 268.363 2.561 40 0 CFABMN CCN(CC)CC(=O)Nc1cc(C)ccc1Cl ZINC000001671765 371694841 /nfs/dbraw/zinc/69/48/41/371694841.db2.gz RIWNLEXHBVSLCJ-UHFFFAOYSA-N 0 1 254.761 2.929 40 0 CFABMN O=C([O-])[C@@H]1CCCC[N@H+]1Cc1cccc(Cl)c1 ZINC000003754767 371816567 /nfs/dbraw/zinc/81/65/67/371816567.db2.gz APHRDQGKMBNFQL-LBPRGKRZSA-N 0 1 253.729 2.779 40 0 CFABMN Cc1cc([C@@H]2CCC[N@H+]2CCC(=O)[O-])sc1C ZINC000012398703 371960030 /nfs/dbraw/zinc/96/00/30/371960030.db2.gz RRQZEQSJIXUQSW-NSHDSACASA-N 0 1 253.367 2.977 40 0 CFABMN Cc1nc2cc(C(=O)Nc3ccc4nc[nH]c4c3)ccc2[nH]1 ZINC000012481148 371966761 /nfs/dbraw/zinc/96/67/61/371966761.db2.gz XVDANFHZLMQIPR-UHFFFAOYSA-N 0 1 291.314 3.000 40 0 CFABMN O=C(C1CC1)N1CCC(c2[nH]ncc2-c2ccncc2)CC1 ZINC000012221950 371948120 /nfs/dbraw/zinc/94/81/20/371948120.db2.gz WFARBYVZVWHLEG-UHFFFAOYSA-N 0 1 296.374 2.588 40 0 CFABMN c1cc(CN2CC[C@]3(C[C@@H](OCC4CCC4)CO3)C2)co1 ZINC000096206013 375478046 /nfs/dbraw/zinc/47/80/46/375478046.db2.gz ZZGYMWVPDJSBDT-SJORKVTESA-N 0 1 291.391 2.830 40 0 CFABMN Oc1ccc(CN2CCCC2)cc1Br ZINC000098012815 375590013 /nfs/dbraw/zinc/59/00/13/375590013.db2.gz XVUAEILJFSUCNX-UHFFFAOYSA-N 0 1 256.143 2.751 40 0 CFABMN CCCn1cc(CNCc2cc(F)cc(F)c2)cn1 ZINC000256054185 190004828 /nfs/dbraw/zinc/00/48/28/190004828.db2.gz VGLFPOUAANRPGS-UHFFFAOYSA-N 0 1 265.307 2.861 40 0 CFABMN CCn1ncc(C)c1CNCc1ccc(OC)cc1 ZINC000256050973 190003906 /nfs/dbraw/zinc/00/39/06/190003906.db2.gz HGDJFGIQKZFNHD-UHFFFAOYSA-N 0 1 259.353 2.510 40 0 CFABMN CC(C)n1nccc1CN1CCC[C@@H](c2ccncn2)C1 ZINC000257243361 190018455 /nfs/dbraw/zinc/01/84/55/190018455.db2.gz IGPBAIBQMQDIHM-CQSZACIVSA-N 0 1 285.395 2.634 40 0 CFABMN Cc1cn[nH]c1[C@H]1CCCN(C(=O)c2cccs2)C1 ZINC000257247557 190019491 /nfs/dbraw/zinc/01/94/91/190019491.db2.gz IZMLMZFENBMGDH-NSHDSACASA-N 0 1 275.377 2.799 40 0 CFABMN O=C([O-])c1ccc(C[N@@H+]2CCCC[C@@H]2c2cc[nH]n2)cc1 ZINC000257286714 190026942 /nfs/dbraw/zinc/02/69/42/190026942.db2.gz PMSMBQYXQHXULA-OAHLLOKOSA-N 0 1 285.347 2.835 40 0 CFABMN O=C([O-])c1ccc(C[N@H+]2CCCC[C@@H]2c2cc[nH]n2)cc1 ZINC000257286714 190026943 /nfs/dbraw/zinc/02/69/43/190026943.db2.gz PMSMBQYXQHXULA-OAHLLOKOSA-N 0 1 285.347 2.835 40 0 CFABMN Cc1c[nH]c([C@@H]2CCC[N@@H+](Cc3ccccc3C(=O)[O-])C2)n1 ZINC000257288806 190027208 /nfs/dbraw/zinc/02/72/08/190027208.db2.gz PVUMXZCXHCBXJS-CQSZACIVSA-N 0 1 299.374 2.796 40 0 CFABMN Cc1cccnc1CN1CC[N@@H+](C)[C@H](c2ccccc2)C1 ZINC000257300806 190028990 /nfs/dbraw/zinc/02/89/90/190028990.db2.gz RVSWXXOCZFCNOX-SFHVURJKSA-N 0 1 281.403 2.879 40 0 CFABMN Cc1cccnc1CN1CCN(C)[C@H](c2ccccc2)C1 ZINC000257300806 190028992 /nfs/dbraw/zinc/02/89/92/190028992.db2.gz RVSWXXOCZFCNOX-SFHVURJKSA-N 0 1 281.403 2.879 40 0 CFABMN c1cn2cnc([C@H]3CCN(Cc4cncs4)C3)c2s1 ZINC000257330956 190035821 /nfs/dbraw/zinc/03/58/21/190035821.db2.gz XQTJUZSFKBUKQV-JTQLQIEISA-N 0 1 290.417 2.842 40 0 CFABMN Cc1cn[nH]c1[C@@]1(C)CCCN(C(=O)c2cccc(C)n2)C1 ZINC000257337525 190036708 /nfs/dbraw/zinc/03/67/08/190036708.db2.gz YTECQZOXNHNNLA-KRWDZBQOSA-N 0 1 298.390 2.615 40 0 CFABMN C[C@]1(C(=O)[O-])C[N@@H+](Cc2ccccc2)C[C@@H]1C(F)(F)F ZINC000199548474 382772047 /nfs/dbraw/zinc/77/20/47/382772047.db2.gz BTZYNZIGVLOIEE-AAEUAGOBSA-N 0 1 287.281 2.772 40 0 CFABMN COc1ccc(CNCc2cnn(C(C)C)c2)cc1 ZINC000226237628 382825350 /nfs/dbraw/zinc/82/53/50/382825350.db2.gz FBNJKNXWUOXONL-UHFFFAOYSA-N 0 1 259.353 2.762 40 0 CFABMN CC[C@H]1C[N@H+]2CC[C@H]1C[C@@H]2CNC(=O)C1CCCCC1 ZINC000008635815 393469163 /nfs/dbraw/zinc/46/91/63/393469163.db2.gz SDNOKPFTRLZZJR-CWRNSKLLSA-N 0 1 278.440 2.803 40 0 biogenic,in-vitro CFABMN Cc1ccc2c(c1)[nH]cc(C(=O)NC1CCCC1)c2=O ZINC000004861601 170032203 /nfs/dbraw/zinc/03/22/03/170032203.db2.gz ZRUAWOOJOLIPKA-UHFFFAOYSA-N 0 1 270.332 2.509 40 0 CFABMN COc1ccc(C[N@H+]2CCC[C@@H](C(=O)[O-])C2)cc1Cl ZINC000008209188 170324949 /nfs/dbraw/zinc/32/49/49/170324949.db2.gz WCDKPFLDAFIOOB-LLVKDONJSA-N 0 1 283.755 2.645 40 0 CFABMN Cc1ccc2nc([C@H]3CCN(C(=O)C4CC4)C3)[nH]c2c1 ZINC000035442853 172202506 /nfs/dbraw/zinc/20/25/06/172202506.db2.gz ITGGMFBVRHBAOZ-LBPRGKRZSA-N 0 1 269.348 2.597 40 0 biogenic,in-vitro CFABMN O=C([O-])[C@H]1CCC[N@@H+](Cc2ccc(F)c(Cl)c2)C1 ZINC000038539766 174145338 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O=C(C1CCCC1)N1CC[C@@H](N2CCc3ccccc3C2)C1 ZINC000225686604 382820766 /nfs/dbraw/zinc/82/07/66/382820766.db2.gz PAPDUOOZWCGVBW-GOSISDBHSA-N 0 1 298.430 2.836 40 0 CFABMN CN(Cc1cncs1)[C@@H]1CCCN(c2ccccn2)C1 ZINC000257218945 383492806 /nfs/dbraw/zinc/49/28/06/383492806.db2.gz DEZCYOKARMGXDR-CYBMUJFWSA-N 0 1 288.420 2.639 40 0 CFABMN COc1cccc([C@H](N)c2nnc(-c3cccc(F)c3)[nH]2)c1 ZINC000095533604 393813157 /nfs/dbraw/zinc/81/31/57/393813157.db2.gz ZVNDSHXIPNTYBC-AWEZNQCLSA-N 0 1 298.321 2.668 40 0 CFABMN O=C1CCC[C@H]1C(O)(C(F)(F)Cl)C(F)(F)Cl ZINC000005600359 170118013 /nfs/dbraw/zinc/11/80/13/170118013.db2.gz WFPLLXTYUHZDIL-SCSAIBSYSA-N 0 1 283.048 2.750 40 0 CFABMN C=COCCc1c(C)[nH]n(-c2ccccc2C)c1=O ZINC000010157381 170398901 /nfs/dbraw/zinc/39/89/01/170398901.db2.gz OUSXJVZQPYISCI-UHFFFAOYSA-N 0 1 258.321 2.897 40 0 CFABMN COc1ccc(-c2noc([C@@H]3CCCN3C(C)C)n2)cn1 ZINC000035425891 172193267 /nfs/dbraw/zinc/19/32/67/172193267.db2.gz NNEFDBBKAUUVTN-LBPRGKRZSA-N 0 1 288.351 2.686 40 0 biogenic,in-vitro CFABMN CCCC[C@@H]1CNCCN1C(=O)OCc1ccccc1 ZINC000039952230 174176777 /nfs/dbraw/zinc/17/67/77/174176777.db2.gz OJXHYMSDRJRRRV-OAHLLOKOSA-N 0 1 276.380 2.787 40 0 CFABMN CC(C)C[C@H]1CNCCN1C(=O)OCc1ccccc1 ZINC000039952235 174177103 /nfs/dbraw/zinc/17/71/03/174177103.db2.gz FBBZPXWNBZIIRN-HNNXBMFYSA-N 0 1 276.380 2.643 40 0 CFABMN Cc1ccc(-c2nnc(-c3cc(N)cc(N)c3)[nH]2)cc1 ZINC000040169645 174199789 /nfs/dbraw/zinc/19/97/89/174199789.db2.gz GGGICMZCUGJRMU-UHFFFAOYSA-N 0 1 265.320 2.612 40 0 CFABMN Cc1ccc(-c2nc(-c3cc(N)cc(N)c3)n[nH]2)cc1 ZINC000040169645 174199791 /nfs/dbraw/zinc/19/97/91/174199791.db2.gz GGGICMZCUGJRMU-UHFFFAOYSA-N 0 1 265.320 2.612 40 0 CFABMN N[C@@H](c1ccccc1)c1ccc(Br)cn1 ZINC000044138888 175146339 /nfs/dbraw/zinc/14/63/39/175146339.db2.gz QZJYXNOQPSAICI-LBPRGKRZSA-N 0 1 263.138 2.892 40 0 CFABMN Cc1cc(CCC(=O)[O-])nc([C@@H]2CCCC[N@@H+]2C(C)C)n1 ZINC000072363396 176377476 /nfs/dbraw/zinc/37/74/76/176377476.db2.gz HBELUWOLGBYXFR-AWEZNQCLSA-N 0 1 291.395 2.738 40 0 CFABMN Cc1cn[nH]c1[C@@H]1CCCN1Cc1csc(C)n1 ZINC000072364622 176379440 /nfs/dbraw/zinc/37/94/40/176379440.db2.gz SUGJZAOGOYVENU-LBPRGKRZSA-N 0 1 262.382 2.820 40 0 CFABMN Cc1cccnc1Nc1cc([C@@H]2CCCN2C)nc(C)n1 ZINC000072382612 176388030 /nfs/dbraw/zinc/38/80/30/176388030.db2.gz KDCZHALSNXKKPH-AWEZNQCLSA-N 0 1 283.379 2.999 40 0 CFABMN CCN1CCC2(CC1)CC(=O)c1ccc(OC)cc1O2 ZINC000164946708 276152517 /nfs/dbraw/zinc/15/25/17/276152517.db2.gz BMPBRUZJSFRMQX-UHFFFAOYSA-N 0 1 275.348 2.515 40 0 CFABMN CN1C(=O)c2n[nH]c(-c3ccccc3)c2[C@H]1c1ccco1 ZINC000004908944 277021284 /nfs/dbraw/zinc/02/12/84/277021284.db2.gz FVZASKWXZSFAOT-OAHLLOKOSA-N 0 1 279.299 2.845 40 0 CFABMN CC(C)(C)OC(=O)N1CCC2(CCc3cn[nH]c32)CC1 ZINC000095698574 277182318 /nfs/dbraw/zinc/18/23/18/277182318.db2.gz GUHLVJMVSXWZQM-UHFFFAOYSA-N 0 1 277.368 2.625 40 0 CFABMN Cc1ccc(-c2ccc3c(c2)[C@](C)(N)C(=O)N3)cc1 ZINC000536557753 330365831 /nfs/dbraw/zinc/36/58/31/330365831.db2.gz XUFTXOMKYJJEEM-INIZCTEOSA-N 0 1 252.317 2.788 40 0 CFABMN N[C@H](c1nnc(-c2ccncc2)[nH]1)c1ccc(Cl)cc1 ZINC000095533928 185005937 /nfs/dbraw/zinc/00/59/37/185005937.db2.gz HVCZUFQFIUSUON-LBPRGKRZSA-N 0 1 285.738 2.568 40 0 CFABMN Cc1occc1-c1n[nH]c([C@H](N)Cc2ccccc2)n1 ZINC000095534852 185008692 /nfs/dbraw/zinc/00/86/92/185008692.db2.gz ZLMZZAWFJYNRCB-CYBMUJFWSA-N 0 1 268.320 2.616 40 0 CFABMN CCn1cc2c(n1)CN(CC1CC1)C[C@H]2COCC1CC1 ZINC000096060437 185079902 /nfs/dbraw/zinc/07/99/02/185079902.db2.gz WCKTXCKUECPZJM-HNNXBMFYSA-N 0 1 289.423 2.639 40 0 CFABMN COCC[C@@H]1CO[C@@]2(CCN(Cc3ccccc3F)C2)C1 ZINC000096072047 185086488 /nfs/dbraw/zinc/08/64/88/185086488.db2.gz VQYUXQJJJXPFMF-YOEHRIQHSA-N 0 1 293.382 2.843 40 0 CFABMN COC[C@H]1CN(Cc2sccc2C)Cc2cn(C)nc21 ZINC000096100571 185098255 /nfs/dbraw/zinc/09/82/55/185098255.db2.gz DWKJZSKPKHYJRG-CYBMUJFWSA-N 0 1 291.420 2.536 40 0 CFABMN CCc1cc(N2Cc3ccccc3CC2(C)C)nc(NC)n1 ZINC000329026913 136377485 /nfs/dbraw/zinc/37/74/85/136377485.db2.gz PPIYJPIATRERQV-UHFFFAOYSA-N 0 1 296.418 2.844 40 0 CFABMN C[C@H](NCc1ccccc1)C(=O)c1ccc2c(c1)OCO2 ZINC000231158601 348207848 /nfs/dbraw/zinc/20/78/48/348207848.db2.gz KRNIYOJEASBDDP-LBPRGKRZSA-N 0 1 283.327 2.776 40 0 in-vitro CFABMN CN1CC[C@@]12CCCN(C(=O)c1cc(Cl)ccc1F)C2 ZINC000585101824 348734172 /nfs/dbraw/zinc/73/41/72/348734172.db2.gz HNEQBEYCVDYJAB-OAHLLOKOSA-N 0 1 296.773 2.789 40 0 CFABMN O=C([O-])[C@H]1CCCC[N@H+]1Cc1cccc(Cl)c1 ZINC000003754769 371816625 /nfs/dbraw/zinc/81/66/25/371816625.db2.gz APHRDQGKMBNFQL-GFCCVEGCSA-N 0 1 253.729 2.779 40 0 CFABMN Cc1ccc(C)c(CSc2nc(N)cc(N)n2)c1 ZINC000006255782 371889168 /nfs/dbraw/zinc/88/91/68/371889168.db2.gz DSWMSNQIJVBDBI-UHFFFAOYSA-N 0 1 260.366 2.550 40 0 CFABMN Cc1cccc2c(=O)c(C(=O)NCc3cccs3)c[nH]c12 ZINC000012462992 371964451 /nfs/dbraw/zinc/96/44/51/371964451.db2.gz OVNCAFDODNCKSY-UHFFFAOYSA-N 0 1 298.367 2.828 40 0 CFABMN Cc1cc(C)c2c(n[nH]c2NCc2ccccn2)n1 ZINC000012117149 371945399 /nfs/dbraw/zinc/94/53/99/371945399.db2.gz QSICCSGWOUIANL-UHFFFAOYSA-N 0 1 253.309 2.582 40 0 CFABMN CCCC[C@H]([C@H](O)c1ccccc1)N1CCOCC1 ZINC000031924026 372421933 /nfs/dbraw/zinc/42/19/33/372421933.db2.gz HVIAOPHTMGCYHY-HZPDHXFCSA-N 0 1 263.381 2.611 40 0 CFABMN CO[C@H]1CCN(Cc2nccs2)[C@H]1Cc1ccccc1 ZINC000096200378 375478066 /nfs/dbraw/zinc/47/80/66/375478066.db2.gz KOMBJEOJWYDIRC-GJZGRUSLSA-N 0 1 288.416 2.975 40 0 CFABMN c1csc(CN2Cc3n[nH]c(COCC4CC4)c3C2)c1 ZINC000096260216 375482414 /nfs/dbraw/zinc/48/24/14/375482414.db2.gz APVAYRHIDNLICP-UHFFFAOYSA-N 0 1 289.404 2.914 40 0 CFABMN CC(C)c1cc(CNCc2cccc(O)c2)n(C)n1 ZINC000256054686 190005405 /nfs/dbraw/zinc/00/54/05/190005405.db2.gz XIXFHMOJEFXSKK-UHFFFAOYSA-N 0 1 259.353 2.539 40 0 CFABMN FC(F)(F)Cn1nccc1CNCc1cccs1 ZINC000256049634 190002771 /nfs/dbraw/zinc/00/27/71/190002771.db2.gz ASIAPLQVYOLRJE-UHFFFAOYSA-N 0 1 275.299 2.797 40 0 CFABMN COc1ccc(CNCc2cnn(CC(F)(F)F)c2)cc1 ZINC000256050762 190003006 /nfs/dbraw/zinc/00/30/06/190003006.db2.gz GKCSPSQZGBOWMT-UHFFFAOYSA-N 0 1 299.296 2.744 40 0 CFABMN CCCn1cc(CNCc2cn(C(C)C)nc2C)cn1 ZINC000256054687 190005708 /nfs/dbraw/zinc/00/57/08/190005708.db2.gz XJCVOILTMOVRJU-UHFFFAOYSA-N 0 1 275.400 2.669 40 0 CFABMN O=C([O-])c1ccc([C@H]2CCC[N@@H+](Cc3ccccn3)C2)nc1 ZINC000257336257 190036112 /nfs/dbraw/zinc/03/61/12/190036112.db2.gz YNRQALOVKHIKPN-AWEZNQCLSA-N 0 1 297.358 2.554 40 0 CFABMN CCOc1cccc(OCC)c1-c1[nH]ncc1C=O ZINC000113703702 376027044 /nfs/dbraw/zinc/02/70/44/376027044.db2.gz KKSLFIXOXZECDA-UHFFFAOYSA-N 0 1 260.293 2.687 40 0 CFABMN O=C(c1ccsc1)N1CCNC[C@H]1c1ccccc1 ZINC000257231627 296278594 /nfs/dbraw/zinc/27/85/94/296278594.db2.gz GHNSSVUTJNANHJ-AWEZNQCLSA-N 0 1 272.373 2.535 40 0 CFABMN CCCn1nccc1CNCc1cccc(OC)c1 ZINC000160090850 378749087 /nfs/dbraw/zinc/74/90/87/378749087.db2.gz BFTLYLSKGOODNQ-UHFFFAOYSA-N 0 1 259.353 2.592 40 0 CFABMN C[C@@H]1C[C@H](C)C[N@@H+]([C@@](C)(C(=O)[O-])c2ccccc2)C1 ZINC000216246636 382782798 /nfs/dbraw/zinc/78/27/98/382782798.db2.gz BEULSDLDEXRVML-DVOMOZLQSA-N 0 1 261.365 2.964 40 0 CFABMN NCc1nnc2ccc(-c3ccc(Cl)cc3Cl)nn21 ZINC000217554038 382786861 /nfs/dbraw/zinc/78/68/61/382786861.db2.gz YGHIMZHGKLVZGS-UHFFFAOYSA-N 0 1 294.145 2.557 40 0 CFABMN O=S(=O)(Nc1ccc(F)cc1F)c1ccc(F)s1 ZINC000225387508 382815117 /nfs/dbraw/zinc/81/51/17/382815117.db2.gz PWFCALAMCACOQL-UHFFFAOYSA-N 0 1 293.291 2.966 40 0 CFABMN Cc1cc2cc(C(=O)N[C@@H]3CCC[N@H+](C)C3)ccc2o1 ZINC000019126464 393483576 /nfs/dbraw/zinc/48/35/76/393483576.db2.gz CAABTFKRUCALLJ-CQSZACIVSA-N 0 1 272.348 2.565 40 0 CFABMN Cc1cc2cc(C(=O)N[C@@H]3CCCN(C)C3)ccc2o1 ZINC000019126464 393483582 /nfs/dbraw/zinc/48/35/82/393483582.db2.gz CAABTFKRUCALLJ-CQSZACIVSA-N 0 1 272.348 2.565 40 0 CFABMN CCSc1ncc(CNCc2cccs2)cn1 ZINC000062717294 393627192 /nfs/dbraw/zinc/62/71/92/393627192.db2.gz KCRWTEUQKPUPPG-UHFFFAOYSA-N 0 1 265.407 2.940 40 0 CFABMN COc1ccc(NCCc2nnc(C(C)C)[nH]2)cc1 ZINC000062719272 393627602 /nfs/dbraw/zinc/62/76/02/393627602.db2.gz SDJFIRQVTCXQER-UHFFFAOYSA-N 0 1 260.341 2.591 40 0 CFABMN COc1ccc(NCCc2n[nH]c(C(C)C)n2)cc1 ZINC000062719272 393627607 /nfs/dbraw/zinc/62/76/07/393627607.db2.gz SDJFIRQVTCXQER-UHFFFAOYSA-N 0 1 260.341 2.591 40 0 CFABMN COC(=O)c1oc2ccc(Br)c(O)c2c1C ZINC000072207164 393642249 /nfs/dbraw/zinc/64/22/49/393642249.db2.gz QWKDISWBLDIDBG-UHFFFAOYSA-N 0 1 285.093 2.996 40 0 CFABMN CCS(=O)(=O)C[C@H](N)c1ccc(-c2ccccc2)cc1 ZINC000081925054 393738120 /nfs/dbraw/zinc/73/81/20/393738120.db2.gz MYHIVYAFEOZZGI-INIZCTEOSA-N 0 1 289.400 2.788 40 0 CFABMN CC[C@H]([C@@H](N)c1cccc(Cl)c1)S(=O)(=O)CC ZINC000096524934 393838132 /nfs/dbraw/zinc/83/81/32/393838132.db2.gz NBWHWZSVHBJGPG-NEPJUHHUSA-N 0 1 275.801 2.553 40 0 CFABMN CC(C)CCN1C[C@@H]2C[C@H]1C(=O)N(C)c1ccccc1O2 ZINC000096111909 393816137 /nfs/dbraw/zinc/81/61/37/393816137.db2.gz QHWOZMCOTQFICZ-ZFWWWQNUSA-N 0 1 288.391 2.531 40 0 biogenic,in-vitro CFABMN CCCCNc1nc(C(F)(F)F)nc2[nH]cnc21 ZINC000004726481 170006594 /nfs/dbraw/zinc/00/65/94/170006594.db2.gz BMTRUMHIUCPEJC-UHFFFAOYSA-N 0 1 259.235 2.584 40 0 CFABMN Cc1ccc(Cl)cc1S(=O)(=O)Nc1ccccn1 ZINC000005652588 170123912 /nfs/dbraw/zinc/12/39/12/170123912.db2.gz QEWDZGZCSPULAZ-UHFFFAOYSA-N 0 1 282.752 2.844 40 0 CFABMN O=C([O-])[C@H]1CCC[N@H+]1Cc1ccc2ccccc2c1 ZINC000008382153 170334228 /nfs/dbraw/zinc/33/42/28/170334228.db2.gz YNVQLTLVIXMIEO-OAHLLOKOSA-N 0 1 255.317 2.889 40 0 CFABMN C[C@@H]1CCC[N@@H+](CCCOc2ccc(C(=O)[O-])cc2)C1 ZINC000008731575 170351049 /nfs/dbraw/zinc/35/10/49/170351049.db2.gz SAELETGVFFBFSO-CYBMUJFWSA-N 0 1 277.364 2.886 40 0 CFABMN C[C@H]1CCC[N@@H+](CCCOc2cccc(C(=O)[O-])c2)C1 ZINC000008731578 170351072 /nfs/dbraw/zinc/35/10/72/170351072.db2.gz GQGBTEPGHSWXLQ-ZDUSSCGKSA-N 0 1 277.364 2.886 40 0 CFABMN C[C@H]1CCC[N@@H+](CCCOc2ccc(C(=O)[O-])cc2)C1 ZINC000008731576 170351108 /nfs/dbraw/zinc/35/11/08/170351108.db2.gz SAELETGVFFBFSO-ZDUSSCGKSA-N 0 1 277.364 2.886 40 0 CFABMN COc1cc(C=O)ccc1OCCN1CCC[C@H](C)C1 ZINC000009261305 170369506 /nfs/dbraw/zinc/36/95/06/170369506.db2.gz NVTIZANZXKWMCV-ZDUSSCGKSA-N 0 1 277.364 2.618 40 0 CFABMN CCn1cc(CNCc2ccccc2OC)c(C)n1 ZINC000020349217 171155395 /nfs/dbraw/zinc/15/53/95/171155395.db2.gz DYUMBSAIOLSMJD-UHFFFAOYSA-N 0 1 259.353 2.510 40 0 CFABMN O=C(OCc1ccccc1)[C@@H]1C[C@H]2CCCC[C@@H]2N1 ZINC000021982907 171344617 /nfs/dbraw/zinc/34/46/17/171344617.db2.gz ARGCRCXTJMQKNA-ILXRZTDVSA-N 0 1 259.349 2.651 40 0 CFABMN CC[N@@H+](CCCC(=O)[O-])[C@H](C)Cc1ccc(OC)cc1 ZINC000022062013 171351497 /nfs/dbraw/zinc/35/14/97/171351497.db2.gz UZUWRVLVHOYTNN-CYBMUJFWSA-N 0 1 279.380 2.813 40 0 in-vitro CFABMN O[C@H](c1ccccc1)[C@@H](Cc1ccccc1)N1CCOCC1 ZINC000031923834 171662963 /nfs/dbraw/zinc/66/29/63/171662963.db2.gz BWITYFGGGWKHRC-RTBURBONSA-N 0 1 297.398 2.664 40 0 CFABMN O=C([O-])[C@H]1CCC[N@@H+](Cc2ccc(Cl)cc2F)C1 ZINC000038539837 174145699 /nfs/dbraw/zinc/14/56/99/174145699.db2.gz WXOMNYQUHXRKJR-JTQLQIEISA-N 0 1 271.719 2.776 40 0 CFABMN C[C@H]1CNCCN1C(=O)c1ccc(-c2ccccc2)cc1 ZINC000071978926 176307576 /nfs/dbraw/zinc/30/75/76/176307576.db2.gz IQOAXPHLAHQTIB-AWEZNQCLSA-N 0 1 280.371 2.788 40 0 CFABMN CC(=O)N1CCC(c2nc3ccc(C)cc3[nH]2)CC1 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Cc1ccc(S(=O)(=O)Nc2nc(C)cc(Cl)n2)cc1 ZINC000217396477 382786350 /nfs/dbraw/zinc/78/63/50/382786350.db2.gz HMFBZPZXVRLDIK-UHFFFAOYSA-N 0 1 297.767 2.548 40 0 CFABMN C[C@H]1CCCC[N@H+]1Cc1nc2cc(C(=O)[O-])ccc2[nH]1 ZINC000225294321 382814163 /nfs/dbraw/zinc/81/41/63/382814163.db2.gz FICXTDQYKUNCTO-JTQLQIEISA-N 0 1 273.336 2.636 40 0 CFABMN COCc1ccc(C[N@H+]2CC[C@]3(O)CCCC[C@H]3C2)o1 ZINC000245227799 131084520 /nfs/dbraw/zinc/08/45/20/131084520.db2.gz VNYDKHHKVGBFDB-XJKSGUPXSA-N 0 1 279.380 2.553 40 0 CFABMN CSc1ncc(CNCc2ccc(C)cc2)cn1 ZINC000062717239 393627158 /nfs/dbraw/zinc/62/71/58/393627158.db2.gz YNFWNPINVQUHJX-UHFFFAOYSA-N 0 1 259.378 2.797 40 0 CFABMN CCS(=O)(=O)C[C@@H](N)c1ccc(-c2ccccc2)cc1 ZINC000081925057 393737893 /nfs/dbraw/zinc/73/78/93/393737893.db2.gz MYHIVYAFEOZZGI-MRXNPFEDSA-N 0 1 289.400 2.788 40 0 CFABMN C[N@H+]1C[C@@H](C(=O)[O-])[C@@H](c2cccc3ccccc32)C1 ZINC000225607956 393769016 /nfs/dbraw/zinc/76/90/16/393769016.db2.gz XXCCXMLPXCEDMC-HUUCEWRRSA-N 0 1 255.317 2.570 40 0 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Cc1ccc(-c2n[nH]c(CNC(=O)C3CCCC3)n2)cc1 ZINC000013565291 372031698 /nfs/dbraw/zinc/03/16/98/372031698.db2.gz AEGRKJGJUJFNQK-UHFFFAOYSA-N 0 1 284.363 2.587 40 0 CFABMN Cc1ccc(-c2nc(CNC(=O)C3CCCC3)n[nH]2)cc1 ZINC000013565291 372031707 /nfs/dbraw/zinc/03/17/07/372031707.db2.gz AEGRKJGJUJFNQK-UHFFFAOYSA-N 0 1 284.363 2.587 40 0 CFABMN Cc1cccc(-c2noc([C@@H]3C[C@@H](O)CN3CC3CC3)n2)c1 ZINC000015674414 372089502 /nfs/dbraw/zinc/08/95/02/372089502.db2.gz AOXDUVDIPPZGGB-CABCVRRESA-N 0 1 299.374 2.563 40 0 biogenic,in-vitro CFABMN Cc1cccc(-c2noc([C@@H]3C[C@@H](O)CN3C(C)C)n2)c1 ZINC000015674402 372090202 /nfs/dbraw/zinc/09/02/02/372090202.db2.gz SOHGLTFRTGJLEC-KGLIPLIRSA-N 0 1 287.363 2.561 40 0 biogenic,in-vitro CFABMN CSc1n[nH]c(NC(=O)Nc2ccccc2Cl)n1 ZINC000016248675 372102439 /nfs/dbraw/zinc/10/24/39/372102439.db2.gz CBWLRVCCXZIVLA-UHFFFAOYSA-N 0 1 283.744 2.824 40 0 CFABMN CCOP(=O)(OCC)[C@H](N)c1ccc(OC)cc1 ZINC000031938879 372423926 /nfs/dbraw/zinc/42/39/26/372423926.db2.gz LUCBUBZCLGCAFD-LBPRGKRZSA-N 0 1 273.269 2.919 40 0 CFABMN CC(C)N(CCO)Cc1ccccc1Br ZINC000049826151 373318765 /nfs/dbraw/zinc/31/87/65/373318765.db2.gz JVYBMSOQYQPDCA-UHFFFAOYSA-N 0 1 272.186 2.652 40 0 CFABMN COc1cccc(CNCC(=O)N2[C@@H](C)CCC[C@@H]2C)c1 ZINC000057466987 373594362 /nfs/dbraw/zinc/59/43/62/373594362.db2.gz MJPOGXNGYJYFPQ-KBPBESRZSA-N 0 1 290.407 2.574 40 0 CFABMN CC(C)(C)OC(=O)N1CCCN[C@H](c2ccccc2)C1 ZINC000066348119 373925870 /nfs/dbraw/zinc/92/58/70/373925870.db2.gz ZBGZCHPIZQCUQC-AWEZNQCLSA-N 0 1 276.380 2.958 40 0 CFABMN CC(C)c1cc(CNCc2cccc(F)c2)n(C)n1 ZINC000256054689 190005352 /nfs/dbraw/zinc/00/53/52/190005352.db2.gz XJIRQNUSGCIPPM-UHFFFAOYSA-N 0 1 261.344 2.972 40 0 CFABMN Cn1nc(C(F)(F)F)cc1CNCc1ccccc1 ZINC000256050074 190003035 /nfs/dbraw/zinc/00/30/35/190003035.db2.gz CNFCFPRDVTUJAM-UHFFFAOYSA-N 0 1 269.270 2.729 40 0 CFABMN CC(C)Cn1cc(CNCc2cnn(CC(C)C)c2)cn1 ZINC000256050710 190003246 /nfs/dbraw/zinc/00/32/46/190003246.db2.gz GEXWHZUFUJGWKX-UHFFFAOYSA-N 0 1 289.427 2.681 40 0 CFABMN CC(C)Cn1nccc1CNCc1ccc(F)cc1 ZINC000256049875 190003361 /nfs/dbraw/zinc/00/33/61/190003361.db2.gz BUXMQEBSHWMETJ-UHFFFAOYSA-N 0 1 261.344 2.968 40 0 CFABMN Cc1c(CNCc2cc(C3CC3)nn2C(C)C)cnn1C ZINC000256052673 190004463 /nfs/dbraw/zinc/00/44/63/190004463.db2.gz OGMJGDRQYKLHDY-UHFFFAOYSA-N 0 1 287.411 2.673 40 0 CFABMN CCCn1nccc1-c1cc(C)nc([C@H]2CCCCN2)n1 ZINC000257241173 190018412 /nfs/dbraw/zinc/01/84/12/190018412.db2.gz HWXMXUDGUVNCJE-CYBMUJFWSA-N 0 1 285.395 2.873 40 0 CFABMN Cc1cnc(C2(C)CCN(Cc3cnn(C)c3)CC2)s1 ZINC000257258932 190021566 /nfs/dbraw/zinc/02/15/66/190021566.db2.gz KWDDVQCCGPQZSZ-UHFFFAOYSA-N 0 1 290.436 2.739 40 0 CFABMN C[N@H+]1CCC[C@@H]1c1cncc(-c2cccc(C(=O)[O-])c2)n1 ZINC000257326663 190035164 /nfs/dbraw/zinc/03/51/64/190035164.db2.gz WYDAWPQHPOMDOI-OAHLLOKOSA-N 0 1 283.331 2.609 40 0 CFABMN CCNc1nc(C)cc(N2CCc3ccccc3C2)n1 ZINC000127671466 377295201 /nfs/dbraw/zinc/29/52/01/377295201.db2.gz GBXSNLARPAIQQB-UHFFFAOYSA-N 0 1 268.364 2.780 40 0 CFABMN C[C@H]1C[N@@H+](Cc2ccccc2)C[C@@]1(C(=O)[O-])C(F)(F)F ZINC000199548632 382771992 /nfs/dbraw/zinc/77/19/92/382771992.db2.gz GPAPGABTUHVVMV-GXFFZTMASA-N 0 1 287.281 2.772 40 0 CFABMN O=C1NC[C@H](CN(Cc2ccccc2)Cc2ccccc2)O1 ZINC000202547184 382773050 /nfs/dbraw/zinc/77/30/50/382773050.db2.gz GIRPMUCDUGOEJF-QGZVFWFLSA-N 0 1 296.370 2.797 40 0 CFABMN Cc1ccc(CN2CCC(CO)CC2)c(Cl)c1 ZINC000235870249 382889706 /nfs/dbraw/zinc/88/97/06/382889706.db2.gz ZRYSXKBXIUSACP-UHFFFAOYSA-N 0 1 253.773 2.853 40 0 CFABMN C[C@H]1C[N@@H+](Cc2ccccc2)C[C@]1(C(=O)[O-])C(F)(F)F ZINC000253380216 383452925 /nfs/dbraw/zinc/45/29/25/383452925.db2.gz GPAPGABTUHVVMV-GWCFXTLKSA-N 0 1 287.281 2.772 40 0 CFABMN Cc1cn[nH]c1[C@H]1CCCCN1Cc1ccnc(C)n1 ZINC000257299401 383495201 /nfs/dbraw/zinc/49/52/01/383495201.db2.gz RPYHVEURLLZUKK-CQSZACIVSA-N 0 1 271.368 2.544 40 0 CFABMN Cc1nc(C2CCN(c3ccccn3)CC2)cc2cncn21 ZINC000257338334 383495460 /nfs/dbraw/zinc/49/54/60/383495460.db2.gz YWXYLASWOHLFDN-UHFFFAOYSA-N 0 1 293.374 2.817 40 0 CFABMN Cc1[nH+]c(N2CCc3ccccc3C2)ccc1C(=O)[O-] ZINC000072224926 256704316 /nfs/dbraw/zinc/70/43/16/256704316.db2.gz VFLROTNFXSQKQU-UHFFFAOYSA-N 0 1 268.316 2.651 40 0 CFABMN COC[C@@H]1CN(Cc2ccc(C)s2)Cc2cnn(C)c21 ZINC000096060012 393815986 /nfs/dbraw/zinc/81/59/86/393815986.db2.gz XZHSTAAGGRYQPN-ZDUSSCGKSA-N 0 1 291.420 2.536 40 0 CFABMN CC(C)CCN1C[C@@H]2C[C@H]1C(=O)Nc1ccccc1O2 ZINC000096111767 393816107 /nfs/dbraw/zinc/81/61/07/393816107.db2.gz OEFGAPMWQVSMRB-JSGCOSHPSA-N 0 1 274.364 2.507 40 0 biogenic,in-vitro CFABMN COc1ccc(C[N@H+]2CCC[C@H](C(=O)[O-])C2)cc1Cl ZINC000008209186 170324910 /nfs/dbraw/zinc/32/49/10/170324910.db2.gz WCDKPFLDAFIOOB-NSHDSACASA-N 0 1 283.755 2.645 40 0 CFABMN COc1cccc(C=O)c1OCCN1CCCC[C@@H]1C ZINC000009261352 170369461 /nfs/dbraw/zinc/36/94/61/170369461.db2.gz XIWOLSYHNAJMDG-ZDUSSCGKSA-N 0 1 277.364 2.761 40 0 CFABMN C=COCCc1c(C)[nH]n(-c2ccc(C)cc2)c1=O ZINC000010157339 170399061 /nfs/dbraw/zinc/39/90/61/170399061.db2.gz ZUYFNFLGRCSYNY-UHFFFAOYSA-N 0 1 258.321 2.897 40 0 CFABMN O=C([O-])[C@@H]1CCC[N@@H+](Cc2ccc(Cl)cc2F)C1 ZINC000038539827 174145548 /nfs/dbraw/zinc/14/55/48/174145548.db2.gz WXOMNYQUHXRKJR-SNVBAGLBSA-N 0 1 271.719 2.776 40 0 CFABMN Cc1cccc(-c2n[nH]c(-c3cc(N)cc(N)c3)n2)c1 ZINC000040169643 174199883 /nfs/dbraw/zinc/19/98/83/174199883.db2.gz VAHSYBCPKCQWMH-UHFFFAOYSA-N 0 1 265.320 2.612 40 0 CFABMN Cc1cccc(-c2nc(-c3cc(N)cc(N)c3)n[nH]2)c1 ZINC000040169643 174199887 /nfs/dbraw/zinc/19/98/87/174199887.db2.gz VAHSYBCPKCQWMH-UHFFFAOYSA-N 0 1 265.320 2.612 40 0 CFABMN CCOc1cc(C)ccc1S(=O)(=O)Nc1ccncc1 ZINC000072414386 176399069 /nfs/dbraw/zinc/39/90/69/176399069.db2.gz UHWKCYCIGIXAHX-UHFFFAOYSA-N 0 1 292.360 2.590 40 0 CFABMN CCOc1cc(C)ccc1S(=O)(=O)[N-]c1cc[nH+]cc1 ZINC000072414386 176399070 /nfs/dbraw/zinc/39/90/70/176399070.db2.gz UHWKCYCIGIXAHX-UHFFFAOYSA-N 0 1 292.360 2.590 40 0 CFABMN Cc1c(Br)cc(C=O)n1-c1ccncc1 ZINC000225300476 280199699 /nfs/dbraw/zinc/19/96/99/280199699.db2.gz AVMSLDLALJTYNR-UHFFFAOYSA-N 0 1 265.110 2.756 40 0 CFABMN C[N@@H+]1C[C@@H](c2cccc3ccccc32)[C@H](C(=O)[O-])C1 ZINC000217665206 333122602 /nfs/dbraw/zinc/12/26/02/333122602.db2.gz XXCCXMLPXCEDMC-LSDHHAIUSA-N 0 1 255.317 2.570 40 0 CFABMN CCCNc1ncc(CNCc2ccccc2)cn1 ZINC000062717669 333176030 /nfs/dbraw/zinc/17/60/30/333176030.db2.gz HIFHCLDKGPKDRQ-UHFFFAOYSA-N 0 1 256.353 2.588 40 0 CFABMN COc1ccc(NCCc2nc(C(C)(C)C)n[nH]2)cc1 ZINC000062719275 524676291 /nfs/dbraw/zinc/67/62/91/524676291.db2.gz BUUYRHPPRVRYLQ-UHFFFAOYSA-N 0 1 274.368 2.765 40 0 CFABMN COc1ccc(NCCc2n[nH]c(C(C)(C)C)n2)cc1 ZINC000062719275 524676302 /nfs/dbraw/zinc/67/63/02/524676302.db2.gz BUUYRHPPRVRYLQ-UHFFFAOYSA-N 0 1 274.368 2.765 40 0 CFABMN N[C@@H](c1nnc(-c2cccc(F)c2)[nH]1)c1ccccc1 ZINC000095533471 185006125 /nfs/dbraw/zinc/00/61/25/185006125.db2.gz GXZVMTZKSWAEFG-CYBMUJFWSA-N 0 1 268.295 2.659 40 0 CFABMN N[C@H](c1nnc(-c2cccc(F)c2)[nH]1)c1ccccc1 ZINC000095533470 185006281 /nfs/dbraw/zinc/00/62/81/185006281.db2.gz GXZVMTZKSWAEFG-ZDUSSCGKSA-N 0 1 268.295 2.659 40 0 CFABMN N[C@@H](Cc1ccccc1)c1nc(-c2ccccc2F)n[nH]1 ZINC000095534884 185008539 /nfs/dbraw/zinc/00/85/39/185008539.db2.gz WYWJXNBIDMUTPB-AWEZNQCLSA-N 0 1 282.322 2.853 40 0 CFABMN COC(=O)c1cccc2nc(C(F)(F)Cl)[nH]c21 ZINC000095740509 185024427 /nfs/dbraw/zinc/02/44/27/185024427.db2.gz IKCAGJRHYHJOSG-UHFFFAOYSA-N 0 1 260.627 2.638 40 0 CFABMN Cc1nccc([C@H]2C[C@@H]3CCN(Cc4ccco4)C[C@H]3O2)n1 ZINC000096046150 185071734 /nfs/dbraw/zinc/07/17/34/185071734.db2.gz UQCMRECCSUIFNS-IAOVAPTHSA-N 0 1 299.374 2.730 40 0 CFABMN O=C1C[C@@H]2[C@H](CCN2Cc2ccoc2)N1c1ccsc1 ZINC000096110720 185101402 /nfs/dbraw/zinc/10/14/02/185101402.db2.gz WQTMPBBKYLMUNJ-UONOGXRCSA-N 0 1 288.372 2.721 40 0 CFABMN Cc1cc(N2Cc3ccccc3C[C@H]2C)nc(NC(C)C)n1 ZINC000328966672 136377227 /nfs/dbraw/zinc/37/72/27/136377227.db2.gz CNSHTBKUMDKDHT-CQSZACIVSA-N 0 1 296.418 2.978 40 0 CFABMN CCSc1nc(-c2cccc(NC(C)=O)c2)n[nH]1 ZINC000007605414 346219471 /nfs/dbraw/zinc/21/94/71/346219471.db2.gz IHQOGTJALWPPAV-UHFFFAOYSA-N 0 1 262.338 2.542 40 0 CFABMN COc1cc(-c2n[nH]c(-c3cccs3)n2)ccc1O ZINC000085384180 179046205 /nfs/dbraw/zinc/04/62/05/179046205.db2.gz RKLAEOYMBJLWMB-UHFFFAOYSA-N 0 1 273.317 2.914 40 0 CFABMN COc1cc(-c2nc(COc3ccccc3)n[nH]2)ccc1O ZINC000085384076 179046605 /nfs/dbraw/zinc/04/66/05/179046605.db2.gz LZIXJLQBPSWXOQ-UHFFFAOYSA-N 0 1 297.314 2.765 40 0 CFABMN O=C(c1cccc(F)c1)N1CCNC[C@H]1c1ccccc1 ZINC000062672501 346690765 /nfs/dbraw/zinc/69/07/65/346690765.db2.gz KWJVIWSVESMIRR-INIZCTEOSA-N 0 1 284.334 2.612 40 0 CFABMN C[N@H+]1C[C@H](C(=O)[O-])C[C@@H]1c1ccc(Br)cc1 ZINC000257784933 348307186 /nfs/dbraw/zinc/30/71/86/348307186.db2.gz LJDMREXUBCRUQH-MWLCHTKSSA-N 0 1 284.153 2.527 40 0 CFABMN CC(C)(C)Nc1nc(NC[C@H]2CCCO2)cc(C2CC2)n1 ZINC000329040217 202163758 /nfs/dbraw/zinc/16/37/58/202163758.db2.gz SBMHJEVOUUDUOZ-GFCCVEGCSA-N 0 1 290.411 2.577 40 0 CFABMN Cc1ccc(S(=O)(=O)Nc2nccs2)c(C)c1 ZINC000000292512 371579216 /nfs/dbraw/zinc/57/92/16/371579216.db2.gz ORBILSVMPAEFEA-UHFFFAOYSA-N 0 1 268.363 2.561 40 0 CFABMN O=C([O-])[C@H]1CCCC[N@H+]1Cc1c(F)cccc1Cl ZINC000003755696 371819027 /nfs/dbraw/zinc/81/90/27/371819027.db2.gz CLNDEBBOWRAEBL-GFCCVEGCSA-N 0 1 271.719 2.918 40 0 CFABMN Cn1cc(C(=O)[C@H]2CCc3[nH]cnc3C2)c2ccccc21 ZINC000003873275 371820087 /nfs/dbraw/zinc/82/00/87/371820087.db2.gz NTHPAPBPFQJABD-NSHDSACASA-N 0 1 279.343 2.889 40 0 in-vitro CFABMN CC(=O)Nc1nc(SCc2ccc(C)cc2C)n[nH]1 ZINC000005578327 371884997 /nfs/dbraw/zinc/88/49/97/371884997.db2.gz FITHQQMAMKJGDI-UHFFFAOYSA-N 0 1 276.365 2.672 40 0 CFABMN NNc1ccc(-c2ccc(Cl)cc2Cl)nn1 ZINC000011567896 371921452 /nfs/dbraw/zinc/92/14/52/371921452.db2.gz YTYONMMSNLKZKH-UHFFFAOYSA-N 0 1 255.108 2.736 40 0 CFABMN Cc1ccc(N2CCN(C[C@@H](O)c3ccccc3)CC2)cc1 ZINC000031666625 372414108 /nfs/dbraw/zinc/41/41/08/372414108.db2.gz YBIHBJLEGXTDCM-LJQANCHMSA-N 0 1 296.414 2.851 40 0 CFABMN CCCCOC(=O)CCN1CCN(c2ccccc2)CC1 ZINC000052710526 373447035 /nfs/dbraw/zinc/44/70/35/373447035.db2.gz PFPSMCZPIRFDNZ-UHFFFAOYSA-N 0 1 290.407 2.542 40 0 CFABMN CCc1n[nH]c(Sc2c(N)cccc2Cl)n1 ZINC000070462299 374183169 /nfs/dbraw/zinc/18/31/69/374183169.db2.gz HVLJLKWDTVQREA-UHFFFAOYSA-N 0 1 254.746 2.754 40 0 CFABMN CCc1nc(Sc2c(N)cccc2Cl)n[nH]1 ZINC000070462299 374183173 /nfs/dbraw/zinc/18/31/73/374183173.db2.gz HVLJLKWDTVQREA-UHFFFAOYSA-N 0 1 254.746 2.754 40 0 CFABMN Cc1nnc([N-]c2cccc([C@@H]3CCC[N@@H+](C)C3)n2)s1 ZINC000072375911 374246643 /nfs/dbraw/zinc/24/66/43/374246643.db2.gz YBOBPTXQUIYEHL-LLVKDONJSA-N 0 1 289.408 2.794 40 0 CFABMN Cc1nnc([N-]c2cccc([C@@H]3CCC[N@H+](C)C3)n2)s1 ZINC000072375911 374246654 /nfs/dbraw/zinc/24/66/54/374246654.db2.gz YBOBPTXQUIYEHL-LLVKDONJSA-N 0 1 289.408 2.794 40 0 CFABMN CCOC(=O)c1c2nc(Cl)ncc2[nH]c1C(F)(F)F ZINC000075898718 374510578 /nfs/dbraw/zinc/51/05/78/374510578.db2.gz OXRUOJPBWLDSLR-UHFFFAOYSA-N 0 1 293.632 2.807 40 0 CFABMN CCCn1cc(CNCc2cccc(O)c2)c(C)n1 ZINC000256054002 190005050 /nfs/dbraw/zinc/00/50/50/190005050.db2.gz UOBCYSYLFWJYFY-UHFFFAOYSA-N 0 1 259.353 2.597 40 0 CFABMN 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