smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Nc1nc(N)c(/N=C\C=C/c2ccc([N+](=O)[O-])cc2)c(-c2ccccc2)[nH+]1 ZINC000004877154 204172132 /nfs/dbraw/zinc/17/21/32/204172132.db2.gz VSLWSTSTUSVHGC-ZDFASGQISA-N 1 2 360.377 3.632 40 30 FHEBLO O=C(C[N@@H+]1CCC[C@@H]1Cn1cccn1)Nc1nnc(C2CCCCC2)s1 ZINC000019714152 263375588 /nfs/dbraw/zinc/37/55/88/263375588.db2.gz KFQUXWRBOCOHDN-OAHLLOKOSA-N 1 2 374.514 3.535 40 30 FHEBLO O=C(C[N@H+]1CCC[C@@H]1Cn1cccn1)Nc1nnc(C2CCCCC2)s1 ZINC000019714152 263375590 /nfs/dbraw/zinc/37/55/90/263375590.db2.gz KFQUXWRBOCOHDN-OAHLLOKOSA-N 1 2 374.514 3.535 40 30 FHEBLO C[NH+](C)c1ccc(-n2cccc2/C=N\NC(=S)Nc2ccccc2)cc1 ZINC000033723099 522129475 /nfs/dbraw/zinc/12/94/75/522129475.db2.gz LPOAFDBZDOMCIL-QNGOZBTKSA-N 1 2 363.490 3.864 40 30 FHEBLO CCN(CC)c1ccc([N+](=O)[O-])cc1C=[NH+]Nc1ccc([N+](=O)[O-])cc1 ZINC000408995782 570709004 /nfs/dbraw/zinc/70/90/04/570709004.db2.gz DSERFTKHFHKASQ-LDADJPATSA-N 1 2 357.370 3.795 40 30 FHEBLO Cc1cc(C)[nH+]c(N2NC3=C(C(=O)CCC3)[C@H]2c2ccc(Cl)cc2)n1 ZINC000008558906 263356044 /nfs/dbraw/zinc/35/60/44/263356044.db2.gz GTPYARRUJIXUTF-GOSISDBHSA-N 1 2 354.841 3.820 40 30 FHEBLO COc1cc(N2CCCC2)c(OC)cc1C=[NH+]Nc1ccc([N+](=O)[O-])cc1 ZINC000409108810 570727371 /nfs/dbraw/zinc/72/73/71/570727371.db2.gz WEYKTJOFDZEEOX-DEDYPNTBSA-N 1 2 370.409 3.658 40 30 FHEBLO CN(C)c1ccc(C=[NH+]Nc2nc3ccccc3n2C)cc1Br ZINC000007343384 571298780 /nfs/dbraw/zinc/29/87/80/571298780.db2.gz TXXQEFBBHXUCFJ-YBFXNURJSA-N 1 2 372.270 3.848 40 30 FHEBLO N#Cc1c(F)cccc1Nc1cc(C2CC2)[nH+]c(NC2CCCCC2)n1 ZINC000329035356 571326572 /nfs/dbraw/zinc/32/65/72/571326572.db2.gz RDZZQRWEDLFVFF-UHFFFAOYSA-N 1 2 351.429 3.697 40 30 FHEBLO CC(C)(C)N1C(=O)N=C(NCc2ccccc2)[C@H]1[NH2+]Cc1ccccc1 ZINC000057291962 571342501 /nfs/dbraw/zinc/34/25/01/571342501.db2.gz ZJFQLYDQFBHPTP-IBGZPJMESA-N 1 2 350.466 3.525 40 30 FHEBLO N#Cc1ccnc(Nc2nc([C@@H]3CCC[N@@H+]3Cc3ccncc3)cs2)c1 ZINC000585294730 571126920 /nfs/dbraw/zinc/12/69/20/571126920.db2.gz IOAVMELIFDNIAS-KRWDZBQOSA-N 1 2 362.462 3.885 40 30 FHEBLO N#Cc1ccnc(Nc2nc([C@@H]3CCC[N@H+]3Cc3ccncc3)cs2)c1 ZINC000585294730 571126922 /nfs/dbraw/zinc/12/69/22/571126922.db2.gz IOAVMELIFDNIAS-KRWDZBQOSA-N 1 2 362.462 3.885 40 30 FHEBLO C=CCN1C(=O)S/C(=C\c2cccn2-c2ccc([NH+](C)C)cc2)C1=O ZINC000408959577 570702968 /nfs/dbraw/zinc/70/29/68/570702968.db2.gz BHYUWQFPOKONQD-LGMDPLHJSA-N 1 2 353.447 3.766 40 30 FHEBLO C=CCN1CCc2cc(-c3c[nH+]cn3CCn3nc(C)c(C)c3C)ccc21 ZINC000019719373 571141067 /nfs/dbraw/zinc/14/10/67/571141067.db2.gz NCZQIMVELMFPTI-UHFFFAOYSA-N 1 2 361.493 3.921 40 30 FHEBLO Cc1cc(C)[nH+]c(N2NC3=C(C(=O)CCC3)[C@@H]2c2ccc(Cl)cc2)n1 ZINC000008558909 263356372 /nfs/dbraw/zinc/35/63/72/263356372.db2.gz GTPYARRUJIXUTF-SFHVURJKSA-N 1 2 354.841 3.820 40 30 FHEBLO COc1cc(Cl)cc(/C=N/c2ccc(C[NH+]3CCOCC3)cc2)c1O ZINC000022276931 263386014 /nfs/dbraw/zinc/38/60/14/263386014.db2.gz UDVBLCDORAVDAQ-CIAFOILYSA-N 1 2 360.841 3.637 40 30 FHEBLO C=CCc1cccc(/C=N/N2CC[NH+](Cc3ccccc3Cl)CC2)c1O ZINC000012363666 570738656 /nfs/dbraw/zinc/73/86/56/570738656.db2.gz ZGJGIMVEDNFZET-HZHRSRAPSA-N 1 2 369.896 3.926 40 30 FHEBLO CC[N@H+](Cc1ccccc1)[C@H](c1nnnn1C(C)(C)C)c1cccc(C#N)c1 ZINC000026438801 571162932 /nfs/dbraw/zinc/16/29/32/571162932.db2.gz KZXCSFVNVIGEKX-FQEVSTJZSA-N 1 2 374.492 3.911 40 30 FHEBLO CC[N@@H+](Cc1ccccc1)[C@H](c1nnnn1C(C)(C)C)c1cccc(C#N)c1 ZINC000026438801 571162934 /nfs/dbraw/zinc/16/29/34/571162934.db2.gz KZXCSFVNVIGEKX-FQEVSTJZSA-N 1 2 374.492 3.911 40 30 FHEBLO N#Cc1cccc([C@@H](c2nnnn2Cc2ccccc2)[NH+]2CCCCCC2)c1 ZINC000057710782 206388156 /nfs/dbraw/zinc/38/81/56/206388156.db2.gz NJYABXBEJLYPNY-NRFANRHFSA-N 1 2 372.476 3.558 40 30 FHEBLO N#Cc1cccc([C@@H](c2nnnn2C2CCCC2)[NH+]2CCCCCC2)c1 ZINC000057710769 206388658 /nfs/dbraw/zinc/38/86/58/206388658.db2.gz ZYWQCSWVZKNUOJ-IBGZPJMESA-N 1 2 350.470 3.625 40 30 FHEBLO O=C(C[N@@H+]1CCC[C@H]1Cn1cccn1)Nc1nnc(C2CCCCC2)s1 ZINC000019714153 263375304 /nfs/dbraw/zinc/37/53/04/263375304.db2.gz KFQUXWRBOCOHDN-HNNXBMFYSA-N 1 2 374.514 3.535 40 30 FHEBLO O=C(C[N@H+]1CCC[C@H]1Cn1cccn1)Nc1nnc(C2CCCCC2)s1 ZINC000019714153 263375306 /nfs/dbraw/zinc/37/53/06/263375306.db2.gz KFQUXWRBOCOHDN-HNNXBMFYSA-N 1 2 374.514 3.535 40 30 FHEBLO CC[N@H+](Cc1ccccc1)[C@@H](c1nnnn1C(C)(C)C)c1cccc(C#N)c1 ZINC000026438805 571162911 /nfs/dbraw/zinc/16/29/11/571162911.db2.gz KZXCSFVNVIGEKX-HXUWFJFHSA-N 1 2 374.492 3.911 40 30 FHEBLO CC[N@@H+](Cc1ccccc1)[C@@H](c1nnnn1C(C)(C)C)c1cccc(C#N)c1 ZINC000026438805 571162913 /nfs/dbraw/zinc/16/29/13/571162913.db2.gz KZXCSFVNVIGEKX-HXUWFJFHSA-N 1 2 374.492 3.911 40 30 FHEBLO C(=NN=c1cc(N2CCCCC2)[nH]c(N2CCCCC2)[nH+]1)c1cccs1 ZINC000016430451 570855838 /nfs/dbraw/zinc/85/58/38/570855838.db2.gz YCMQQLRBCTVJNP-HMMYKYKNSA-N 1 2 370.526 3.965 40 30 FHEBLO CC[C@H](C)Nc1nc(Nc2cccc(F)c2C#N)cc(-c2ccccc2)[nH+]1 ZINC000329058424 571326691 /nfs/dbraw/zinc/32/66/91/571326691.db2.gz WCXBEMBWWXCBJW-AWEZNQCLSA-N 1 2 361.424 3.952 40 30 FHEBLO CCOc1ccc2nc3c(cc2c1)CN(C[C@@H]1CCCO1)/C(=[NH+]\C)S3 ZINC000004858466 206182815 /nfs/dbraw/zinc/18/28/15/206182815.db2.gz BVZGSEVLQHXUDI-QBNCKDSPSA-N 1 2 357.479 3.706 40 30 FHEBLO C=CCc1cccc(/C=N\N2CC[NH+](Cc3ccccc3Cl)CC2)c1O ZINC000019771663 570902937 /nfs/dbraw/zinc/90/29/37/570902937.db2.gz ZGJGIMVEDNFZET-HAHDFKILSA-N 1 2 369.896 3.926 40 30 FHEBLO Nc1nc(N)c(/N=C\C=C\c2ccc([N+](=O)[O-])cc2)c(-c2ccccc2)[nH+]1 ZINC000104079954 209258664 /nfs/dbraw/zinc/25/86/64/209258664.db2.gz VSLWSTSTUSVHGC-LYYUBLGWSA-N 1 2 360.377 3.632 40 30 FHEBLO CCOc1ccc2nc3c(cc2c1)CN(C[C@H]1CCCO1)/C(=[NH+]\C)S3 ZINC000004858468 570671394 /nfs/dbraw/zinc/67/13/94/570671394.db2.gz BVZGSEVLQHXUDI-ZBBYCGENSA-N 1 2 357.479 3.706 40 30 FHEBLO CC(C)(/C(=[NH+]/c1ccc([N+](=O)[O-])cc1)N1CCOCC1)c1ccccc1 ZINC000104122514 209257777 /nfs/dbraw/zinc/25/77/77/209257777.db2.gz YJGDHKIJUOQMCF-VZCXRCSSSA-N 1 2 353.422 3.935 40 30 FHEBLO Cc1cc(C)[nH+]c(N2NC3=C(C(=O)C[C@@H](C)C3)[C@H]2c2ccc(F)cc2)n1 ZINC000008558918 263356319 /nfs/dbraw/zinc/35/63/19/263356319.db2.gz CAFJDMDZGJULPZ-JEOXALJRSA-N 1 2 352.413 3.552 40 30 FHEBLO COc1cc(C[NH+]2CCOCC2)cc(/C=N/c2cc(C)ccc2C)c1O ZINC000035185459 522386094 /nfs/dbraw/zinc/38/60/94/522386094.db2.gz RQTBHAZLXRBHJE-LPYMAVHISA-N 1 2 354.450 3.600 40 30 FHEBLO Cc1cc(Nc2ccc(NN=C3C=CC(=O)c4ncccc43)cc2)nc(C)[nH+]1 ZINC000100327166 525303970 /nfs/dbraw/zinc/30/39/70/525303970.db2.gz KOHDKXMQYZAGIW-OVVQPSECSA-N 1 2 370.416 3.801 40 30 FHEBLO C=CCN1C(=O)/C(=C/c2cccn2-c2ccc([NH+](C)C)cc2)SC1=S ZINC000408959887 570702899 /nfs/dbraw/zinc/70/28/99/570702899.db2.gz HLCYQUUZXJMQJA-LGMDPLHJSA-N 1 2 369.515 3.931 40 30 FHEBLO CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2=C[NH2+]Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000004794041 570774506 /nfs/dbraw/zinc/77/45/06/570774506.db2.gz YVWBACPZDDNQBJ-RQHKDAMNSA-N 1 2 360.370 3.542 40 30 FHEBLO COc1ccccc1N[NH2+]C=c1c(C)c(C#N)c2nc3ccccc3n2c1=O ZINC000004354544 570667651 /nfs/dbraw/zinc/66/76/51/570667651.db2.gz KAVVVQMLJCAMRJ-FSJBWODESA-N 1 2 371.400 3.828 40 30 FHEBLO O=[N+]([O-])c1ccc(N[NH+]=Cc2cc([N+](=O)[O-])ccc2N2CCCC2)cc1 ZINC000409007000 570711850 /nfs/dbraw/zinc/71/18/50/570711850.db2.gz MAYDGCQCPOTKJT-LDADJPATSA-N 1 2 355.354 3.549 40 30 FHEBLO Cc1ccc(-c2c[nH+]c3n2C[C@@]2(CCN(c4ccc(C#N)cn4)C2)C3)cc1 ZINC000306144647 571319385 /nfs/dbraw/zinc/31/93/85/571319385.db2.gz ZKWCMOPYYIZJDE-QFIPXVFZSA-N 1 2 355.445 3.578 40 30 FHEBLO Cc1cc(C=[NH+]Nc2ccc(C(F)(F)F)cn2)ccc1N1CCOCC1 ZINC000409099668 570724102 /nfs/dbraw/zinc/72/41/02/570724102.db2.gz SQNGYMVCTJFQBZ-FOKLQQMPSA-N 1 2 364.371 3.691 40 30 FHEBLO C/N=C1/S/C(=C/c2cc(C)n(-c3ccc([NH+](C)C)cc3)c2C)C(=O)N1C ZINC000101514895 570765795 /nfs/dbraw/zinc/76/57/95/570765795.db2.gz GWPYTXZHYRTKIW-LLPDMMGZSA-N 1 2 368.506 3.692 40 30 FHEBLO Cc1cc(C)[nH+]c(N2NC3=C(C(=O)C[C@H](C)C3)[C@@H]2c2ccc(F)cc2)n1 ZINC000227129496 571278593 /nfs/dbraw/zinc/27/85/93/571278593.db2.gz CAFJDMDZGJULPZ-WYRIXSBYSA-N 1 2 352.413 3.552 40 30 FHEBLO COc1ccc(OC)c(/C=N\N2CC[NH+](Cc3ccccc3Cl)CC2)c1 ZINC000019771494 263376879 /nfs/dbraw/zinc/37/68/79/263376879.db2.gz CDRUTTYUDIMIMX-HMAPJEAMSA-N 1 2 373.884 3.509 40 30 FHEBLO CCOc1cc(/C=N\N2CC[NH+](Cc3ccccc3Cl)CC2)ccc1O ZINC000019790566 520647391 /nfs/dbraw/zinc/64/73/91/520647391.db2.gz GSMSHLLKVKVLLZ-HMAPJEAMSA-N 1 2 373.884 3.596 40 30 FHEBLO Cc1sc2ncnc(N[NH+]=Cc3ccc(N4CCOCC4)cc3)c2c1C ZINC000008124153 132259687 /nfs/dbraw/zinc/25/96/87/132259687.db2.gz FFUZFHXZKIMVCD-SSDVNMTOSA-N 1 2 367.478 3.591 40 30 FHEBLO CC(C)(C)c1cc(C(=O)ONC(=[NH2+])c2cccnc2)cc(C(C)(C)C)c1O ZINC000005379829 263341365 /nfs/dbraw/zinc/34/13/65/263341365.db2.gz QKZBQAPUFYGARJ-UHFFFAOYSA-N 1 2 369.465 3.860 40 30 FHEBLO CCN(CC)c1ccc(C=[NH+]Nc2cc(-n3nc(C)cc3C)ncn2)cc1 ZINC000004713132 263336409 /nfs/dbraw/zinc/33/64/09/263336409.db2.gz WIQBCWTZZMHRIF-YDZHTSKRSA-N 1 2 363.469 3.571 40 30 FHEBLO COc1ccc(/C=N\N2CC[NH+](Cc3ccccc3Cl)CC2)c(OC)c1 ZINC000019419394 263374503 /nfs/dbraw/zinc/37/45/03/263374503.db2.gz YVNKNGTUTNHGAQ-HMAPJEAMSA-N 1 2 373.884 3.509 40 30 FHEBLO N#Cc1ccnc(Nc2nc([C@H]3CCC[N@@H+]3Cc3ccccn3)cs2)c1 ZINC000585295232 571126696 /nfs/dbraw/zinc/12/66/96/571126696.db2.gz QVWFKETVZRUGPE-QGZVFWFLSA-N 1 2 362.462 3.885 40 30 FHEBLO N#Cc1ccnc(Nc2nc([C@H]3CCC[N@H+]3Cc3ccccn3)cs2)c1 ZINC000585295232 571126698 /nfs/dbraw/zinc/12/66/98/571126698.db2.gz QVWFKETVZRUGPE-QGZVFWFLSA-N 1 2 362.462 3.885 40 30 FHEBLO Cc1ccc(/[NH+]=C/N(C)c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000059102213 210072865 /nfs/dbraw/zinc/07/28/65/210072865.db2.gz JKNHMDPARRSKQE-CXUHLZMHSA-N 1 2 359.298 3.516 40 30 FHEBLO CC/C(=N/N1CC[NH+](Cc2ccc(Cl)cc2)CC1)c1ccc(O)cc1 ZINC000005563693 570961997 /nfs/dbraw/zinc/96/19/97/570961997.db2.gz CBPLVKCMVOQJCC-XDOYNYLZSA-N 1 2 357.885 3.978 40 30 FHEBLO N#Cc1cccc([C@H](c2nnnn2Cc2ccccc2)[NH+]2CCCCCC2)c1 ZINC000057710771 221092796 /nfs/dbraw/zinc/09/27/96/221092796.db2.gz NJYABXBEJLYPNY-OAQYLSRUSA-N 1 2 372.476 3.558 40 30 FHEBLO N#Cc1csc(C(=O)N2CCC(Cc3[nH]c4ccccc4[nH+]3)CC2)c1 ZINC000329105105 570557405 /nfs/dbraw/zinc/55/74/05/570557405.db2.gz OIEFSAUVZJYSQN-UHFFFAOYSA-N 1 2 350.447 3.591 40 30 FHEBLO CC(C)(/C(=[NH+]\c1ccc([N+](=O)[O-])cc1)N1CCOCC1)c1ccccc1 ZINC000016951381 211172853 /nfs/dbraw/zinc/17/28/53/211172853.db2.gz YJGDHKIJUOQMCF-XUTLUUPISA-N 1 2 353.422 3.935 40 30 FHEBLO N#Cc1ccnc(Nc2nc([C@H]3CCC[N@@H+]3Cc3ccncc3)cs2)c1 ZINC000585294731 571126938 /nfs/dbraw/zinc/12/69/38/571126938.db2.gz IOAVMELIFDNIAS-QGZVFWFLSA-N 1 2 362.462 3.885 40 30 FHEBLO N#Cc1ccnc(Nc2nc([C@H]3CCC[N@H+]3Cc3ccncc3)cs2)c1 ZINC000585294731 571126939 /nfs/dbraw/zinc/12/69/39/571126939.db2.gz IOAVMELIFDNIAS-QGZVFWFLSA-N 1 2 362.462 3.885 40 30 FHEBLO CC(C)[C@@H](CO)Nc1nc(Nc2cccc(C#N)c2)cc(-c2ccccc2)[nH+]1 ZINC000329026137 210131928 /nfs/dbraw/zinc/13/19/28/210131928.db2.gz PJXBRPNUOIWGQQ-HXUWFJFHSA-N 1 2 373.460 3.610 40 30 FHEBLO CC(C)(C)N1C(=O)N=C(NCc2ccccc2)[C@@H]1[NH2+]Cc1ccccc1 ZINC000057291963 210070910 /nfs/dbraw/zinc/07/09/10/210070910.db2.gz ZJFQLYDQFBHPTP-LJQANCHMSA-N 1 2 350.466 3.525 40 30 FHEBLO COc1ccc(C(=O)c2c(/C=C/[NH+](C)C)oc3cc(C#N)c(C#N)cc32)cc1 ZINC000066088717 221240488 /nfs/dbraw/zinc/24/04/88/221240488.db2.gz SLNKRQWZOPBABY-CMDGGOBGSA-N 1 2 371.396 3.948 40 30 FHEBLO CCOc1ccc(/C=N\N2CC[NH+](Cc3ccccc3Cl)CC2)cc1 ZINC000019790551 520856818 /nfs/dbraw/zinc/85/68/18/520856818.db2.gz LZRGNRVXZAUVJR-JCMHNJIXSA-N 1 2 357.885 3.890 40 30 FHEBLO CCN(CC)c1ccc(C=[NH+]N2C(=S)N=NC2c2ccccc2)cc1 ZINC000253617023 571291916 /nfs/dbraw/zinc/29/19/16/571291916.db2.gz YZPDNWMCHOUBFR-UHFFFAOYSA-N 1 2 351.479 3.962 40 30 FHEBLO Cc1cc(C)[nH+]c(N2NC3=C(C(=O)C[C@@H](C)C3)[C@@H]2c2ccc(F)cc2)n1 ZINC000008558920 263356131 /nfs/dbraw/zinc/35/61/31/263356131.db2.gz CAFJDMDZGJULPZ-WLRWDXFRSA-N 1 2 352.413 3.552 40 30 FHEBLO CCOc1cccc(/C=N\N2CC[NH+](Cc3ccccc3Cl)CC2)c1O ZINC000012412400 263370911 /nfs/dbraw/zinc/37/09/11/263370911.db2.gz DFLGMQSIIWEGOA-HMAPJEAMSA-N 1 2 373.884 3.596 40 30 FHEBLO C=CCn1c2ccccc2[nH+]c1N1CCC(C(=O)NC2CCCCC2)CC1 ZINC000012219401 571117689 /nfs/dbraw/zinc/11/76/89/571117689.db2.gz JSIOCQWQNUIQRS-UHFFFAOYSA-N 1 2 366.509 3.888 40 30 FHEBLO CC[C@@H](C)Nc1nc(Nc2cccc(F)c2C#N)cc(-c2ccccc2)[nH+]1 ZINC000329058432 210132793 /nfs/dbraw/zinc/13/27/93/210132793.db2.gz WCXBEMBWWXCBJW-CQSZACIVSA-N 1 2 361.424 3.952 40 30 FHEBLO CCN(Cc1ccccc1)c1ccc(C=[NH+]Nc2nc(C)cc(=O)[nH]2)cc1 ZINC000018058493 521373638 /nfs/dbraw/zinc/37/36/38/521373638.db2.gz AGYGOUJHDNRCMS-HYARGMPZSA-N 1 2 361.449 3.551 40 30 FHEBLO Cc1cc(N2CCOCC2)ccc1C=[NH+]Nc1ccc(C(F)(F)F)cn1 ZINC000409064330 570717952 /nfs/dbraw/zinc/71/79/52/570717952.db2.gz DBURHJMOPBNPIW-KSEXSDGBSA-N 1 2 364.371 3.691 40 30 FHEBLO N#Cc1ccnc(Nc2nc([C@@H]3CCC[N@@H+]3Cc3ccccn3)cs2)c1 ZINC000585295231 571127128 /nfs/dbraw/zinc/12/71/28/571127128.db2.gz QVWFKETVZRUGPE-KRWDZBQOSA-N 1 2 362.462 3.885 40 30 FHEBLO N#Cc1ccnc(Nc2nc([C@@H]3CCC[N@H+]3Cc3ccccn3)cs2)c1 ZINC000585295231 571127129 /nfs/dbraw/zinc/12/71/29/571127129.db2.gz QVWFKETVZRUGPE-KRWDZBQOSA-N 1 2 362.462 3.885 40 30 FHEBLO CCOC1CC[NH+](CC(=O)Nc2nnc(C3CCCCC3)s2)CC1 ZINC000019715552 263375508 /nfs/dbraw/zinc/37/55/08/263375508.db2.gz ZYOKWHODFAWKDS-UHFFFAOYSA-N 1 2 352.504 3.675 40 30 FHEBLO C=CCOc1ccc(C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)cc1 ZINC000071834829 571083823 /nfs/dbraw/zinc/08/38/23/571083823.db2.gz QJTPPQRPFSRLJG-RMKNXTFCSA-N 1 2 362.473 3.723 40 30 FHEBLO N#Cc1c2c(c(NCCCn3cc[nH+]c3)n3c4ccccc4nc13)CCC2 ZINC000005642846 263342932 /nfs/dbraw/zinc/34/29/32/263342932.db2.gz IXXAFFQQBJDILO-UHFFFAOYSA-N 1 2 356.433 3.547 40 30 FHEBLO C=CCOc1cccc(NC(=S)NCc2ccc(-n3cc[nH+]c3)cc2)c1 ZINC000225454975 519058452 /nfs/dbraw/zinc/05/84/52/519058452.db2.gz FONZSKORYFFGEQ-UHFFFAOYSA-N 1 2 364.474 3.924 40 30 FHEBLO Nc1nc(N)c(/N=C/C=C\c2ccc([N+](=O)[O-])cc2)c(-c2ccccc2)[nH+]1 ZINC000017418872 220215287 /nfs/dbraw/zinc/21/52/87/220215287.db2.gz VSLWSTSTUSVHGC-HRWFTLCUSA-N 1 2 360.377 3.632 40 30 FHEBLO Nc1nc(N)c(/N=C/C=C/c2ccc([N+](=O)[O-])cc2)c(-c2ccccc2)[nH+]1 ZINC000017418878 220215733 /nfs/dbraw/zinc/21/57/33/220215733.db2.gz VSLWSTSTUSVHGC-YJXKLHOCSA-N 1 2 360.377 3.632 40 30 FHEBLO N#Cc1cccc([C@H](c2nnnn2C2CCCC2)[NH+]2CCCCCC2)c1 ZINC000057710770 221092587 /nfs/dbraw/zinc/09/25/87/221092587.db2.gz ZYWQCSWVZKNUOJ-LJQANCHMSA-N 1 2 350.470 3.625 40 30 FHEBLO C=CCn1c2ccccc2[nH+]c1N1CCC(C(=O)Nc2nccs2)CC1 ZINC000012219405 571117896 /nfs/dbraw/zinc/11/78/96/571117896.db2.gz MZUHULALJZIIAV-UHFFFAOYSA-N 1 2 367.478 3.534 40 30 FHEBLO C=CC[N@H+](C(c1ccccc1)c1ccccc1)[C@@]1(C)CCS(=O)(=O)C1 ZINC000575420708 571149640 /nfs/dbraw/zinc/14/96/40/571149640.db2.gz JIHVXCOGFNXLMS-NRFANRHFSA-N 1 2 355.503 3.841 40 30 FHEBLO C=CC[N@@H+](C(c1ccccc1)c1ccccc1)[C@@]1(C)CCS(=O)(=O)C1 ZINC000575420708 571149643 /nfs/dbraw/zinc/14/96/43/571149643.db2.gz JIHVXCOGFNXLMS-NRFANRHFSA-N 1 2 355.503 3.841 40 30 FHEBLO C=CC[N@H+](C(c1ccccc1)c1ccccc1)[C@]1(C)CCS(=O)(=O)C1 ZINC000575420709 571149943 /nfs/dbraw/zinc/14/99/43/571149943.db2.gz JIHVXCOGFNXLMS-OAQYLSRUSA-N 1 2 355.503 3.841 40 30 FHEBLO C=CC[N@@H+](C(c1ccccc1)c1ccccc1)[C@]1(C)CCS(=O)(=O)C1 ZINC000575420709 571149945 /nfs/dbraw/zinc/14/99/45/571149945.db2.gz JIHVXCOGFNXLMS-OAQYLSRUSA-N 1 2 355.503 3.841 40 30 FHEBLO Cc1ccc(-c2c[nH+]c3n2C[C@]2(CCN(c4ccc(C#N)cn4)C2)C3)cc1 ZINC000306144646 534196402 /nfs/dbraw/zinc/19/64/02/534196402.db2.gz ZKWCMOPYYIZJDE-JOCHJYFZSA-N 1 2 355.445 3.578 40 30 FHEBLO O=[N+]([O-])c1ccc(N[NH+]=Cc2cc([N+](=O)[O-])ccc2N2CCCCC2)cc1 ZINC000408996376 570709054 /nfs/dbraw/zinc/70/90/54/570709054.db2.gz HXSNVECGTMIMTE-CPNJWEJPSA-N 1 2 369.381 3.939 40 30 FHEBLO Cc1c(C)n(C2CCCC2)c2ncnc(OC3CC[NH+](CCC#N)CC3)c12 ZINC000072336032 571178982 /nfs/dbraw/zinc/17/89/82/571178982.db2.gz PZADSWJSIHTQBD-UHFFFAOYSA-N 1 2 367.497 3.920 40 30 FHEBLO C=C(C)CN1CC[NH+](Cc2ccc(OC)c(Cc3c(C)noc3C)c2)CC1 ZINC000019581018 263374367 /nfs/dbraw/zinc/37/43/67/263374367.db2.gz VKYWVHRHEAUNCT-UHFFFAOYSA-N 1 2 369.509 3.585 40 30 FHEBLO COc1ccccc1-c1csc(NC(=O)C[N@H+](C)Cc2cccnc2)n1 ZINC000019586575 263374478 /nfs/dbraw/zinc/37/44/78/263374478.db2.gz HUNJSPZNNASXSJ-UHFFFAOYSA-N 1 2 368.462 3.934 40 30 FHEBLO COc1ccccc1-c1csc(NC(=O)C[N@@H+](C)Cc2cccnc2)n1 ZINC000019586575 263374479 /nfs/dbraw/zinc/37/44/79/263374479.db2.gz HUNJSPZNNASXSJ-UHFFFAOYSA-N 1 2 368.462 3.934 40 30 FHEBLO CC(C)[C@H](CO)Nc1nc(Nc2cccc(C#N)c2)cc(-c2ccccc2)[nH+]1 ZINC000329026134 529024756 /nfs/dbraw/zinc/02/47/56/529024756.db2.gz PJXBRPNUOIWGQQ-FQEVSTJZSA-N 1 2 373.460 3.610 40 30 FHEBLO CC1CC[NH+](CN2c3ccccc3/C(=N\c3ccc(F)cc3)C2=O)CC1 ZINC000100282198 222240289 /nfs/dbraw/zinc/24/02/89/222240289.db2.gz BPILFSKGZLGKSU-BSYVCWPDSA-N 1 2 351.425 3.983 40 30 FHEBLO C=CCOc1ccc(NC(=S)NCc2ccc(-n3cc[nH+]c3)cc2)cc1 ZINC000225454918 519041223 /nfs/dbraw/zinc/04/12/23/519041223.db2.gz QYLBZXYTNVZCBT-UHFFFAOYSA-N 1 2 364.474 3.924 40 30 FHEBLO Fc1cc(C=[NH+]Nc2ccc(C(F)(F)F)cn2)ccc1N1CCOCC1 ZINC000409148250 263534376 /nfs/dbraw/zinc/53/43/76/263534376.db2.gz PEVKCYYURWJQLA-RMORIDSASA-N 1 2 368.334 3.522 40 30 FHEBLO