smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)(C)c1cn2c([nH+]1)CC[C@H]([NH+]=C([O-])N1CCC(C)(C)CC1)C2 ZINC000329294425 1025729724 /nfs/dbraw/zinc/72/97/24/1025729724.db2.gz RYXJRLOIAYJXAB-AWEZNQCLSA-N 1 2 332.492 3.531 10 30 EHEELO C[C@@H](C#N)Oc1ccc(C[NH2+]Cc2ncc(-c3ccccc3)cn2)cc1 ZINC000185868441 1035550945 /nfs/dbraw/zinc/55/09/45/1035550945.db2.gz RYGAJAODNQOLSF-INIZCTEOSA-N 1 2 344.418 3.724 10 30 EHEELO Cn1c2c(nc1[C@@H]1CCC[N@@H+]1Cc1cc(C#N)cs1)CCCC2 ZINC000328623965 258034067 /nfs/dbraw/zinc/03/40/67/258034067.db2.gz CFCLBCWXCNNHHO-KRWDZBQOSA-N 1 2 326.469 3.569 10 30 EHEELO Cn1c2c(nc1[C@@H]1CCC[N@H+]1Cc1cc(C#N)cs1)CCCC2 ZINC000328623965 258034069 /nfs/dbraw/zinc/03/40/69/258034069.db2.gz CFCLBCWXCNNHHO-KRWDZBQOSA-N 1 2 326.469 3.569 10 30 EHEELO Cn1c2c([nH+]c1[C@@H]1CCCN1Cc1cc(C#N)cs1)CCCC2 ZINC000328623965 258034070 /nfs/dbraw/zinc/03/40/70/258034070.db2.gz CFCLBCWXCNNHHO-KRWDZBQOSA-N 1 2 326.469 3.569 10 30 EHEELO O=C(NCc1cn2c([nH+]1)CCCC2)N[C@@H]1CC[C@@H]2CCCC[C@H]2C1 ZINC000328799483 1021080897 /nfs/dbraw/zinc/08/08/97/1021080897.db2.gz XRAZXTPRUVWGLK-HRCADAONSA-N 1 2 330.476 3.582 10 30 EHEELO CC(C)(C)c1cn2c([nH+]1)CC[C@H]([NH+]=C([O-])N1CCC[C@H]1C1CCC1)C2 ZINC000329272853 1025714709 /nfs/dbraw/zinc/71/47/09/1025714709.db2.gz JSYLKGQTODQKNU-HOTGVXAUSA-N 1 2 344.503 3.674 10 30 EHEELO Cc1ccc([C@@H]2C[N@H+](Cc3cccc(OCCCC#N)c3)CCO2)o1 ZINC000093864773 1030686663 /nfs/dbraw/zinc/68/66/63/1030686663.db2.gz YNZNCOFBNMLCKS-FQEVSTJZSA-N 1 2 340.423 3.844 10 30 EHEELO Cc1ccc([C@@H]2C[N@@H+](Cc3cccc(OCCCC#N)c3)CCO2)o1 ZINC000093864773 1030686667 /nfs/dbraw/zinc/68/66/67/1030686667.db2.gz YNZNCOFBNMLCKS-FQEVSTJZSA-N 1 2 340.423 3.844 10 30 EHEELO CNc1cc(N2CCC[C@@H]2CNC(=O)C[C@@H]2CCC[C@@H](C)C2)nc[nH+]1 ZINC000329637462 1031528960 /nfs/dbraw/zinc/52/89/60/1031528960.db2.gz AGPJGIZFKHMATJ-BZUAXINKSA-N 1 2 345.491 3.660 10 30 EHEELO CNc1cc(N2CCC[C@@H]2CNC(=O)C[C@@H]2CCC[C@@H](C)C2)[nH+]cn1 ZINC000329637462 1031528975 /nfs/dbraw/zinc/52/89/75/1031528975.db2.gz AGPJGIZFKHMATJ-BZUAXINKSA-N 1 2 345.491 3.660 10 30 EHEELO N#C[C@H]1CCC[C@H]1[NH2+]CC(=O)N(c1ccccc1)C1CCCCC1 ZINC000333621029 1027149467 /nfs/dbraw/zinc/14/94/67/1027149467.db2.gz POFAUQFAHOXSNW-VQIMIIECSA-N 1 2 325.456 3.634 10 30 EHEELO Cn1c[nH+]cc1[C@@H]1C[C@H](NC(=O)[C@@H]2C[C@@H]2C2CCCCC2)CCO1 ZINC000330331054 1024921352 /nfs/dbraw/zinc/92/13/52/1024921352.db2.gz NUDVQAHZKJPAPB-KONPQCLYSA-N 1 2 331.460 3.813 10 30 EHEELO N#Cc1ccccc1Cn1cccc1C[N@@H+]1CCC[C@H](c2ccn[nH]2)C1 ZINC000189749051 1016705561 /nfs/dbraw/zinc/70/55/61/1016705561.db2.gz NITWLGWDOCJOQW-IBGZPJMESA-N 1 2 345.450 3.511 10 30 EHEELO N#Cc1ccccc1Cn1cccc1C[N@H+]1CCC[C@H](c2ccn[nH]2)C1 ZINC000189749051 1016705570 /nfs/dbraw/zinc/70/55/70/1016705570.db2.gz NITWLGWDOCJOQW-IBGZPJMESA-N 1 2 345.450 3.511 10 30 EHEELO Cc1cnc([C@H](C)NC(=O)[C@@H]2CN(c3cccc[nH+]3)C[C@H]2C)s1 ZINC000328938921 1022536140 /nfs/dbraw/zinc/53/61/40/1022536140.db2.gz GXPICWVRXLVPIT-KWCYVHTRSA-N 1 2 330.457 3.637 10 30 EHEELO N#C[C@H]1CCC[C@H]1[NH2+]CC(=O)N1c2ccccc2CCc2ccccc21 ZINC000333569826 1027701056 /nfs/dbraw/zinc/70/10/56/1027701056.db2.gz IIOBZLCQOXKJBV-RTBURBONSA-N 1 2 345.446 3.732 10 30 EHEELO O=C1c2ccc(O)c(C[NH+]3CCCCC3)c2O/C1=C/c1ccccc1 ZINC000037857668 202371945 /nfs/dbraw/zinc/37/19/45/202371945.db2.gz KGKUOWSOZHXCPL-CPNJWEJPSA-N 1 2 335.403 3.994 10 30 EHEELO C[C@H](C(=O)Nc1ccccc1Cl)[N@@H+]1CCC[C@@H](n2cccn2)C1 ZINC000328707247 1022472726 /nfs/dbraw/zinc/47/27/26/1022472726.db2.gz PXNXWCOIAYNMHV-ZIAGYGMSSA-N 1 2 332.835 3.850 10 30 EHEELO C[C@H](C(=O)Nc1ccccc1Cl)[N@H+]1CCC[C@@H](n2cccn2)C1 ZINC000328707247 1022472731 /nfs/dbraw/zinc/47/27/31/1022472731.db2.gz PXNXWCOIAYNMHV-ZIAGYGMSSA-N 1 2 332.835 3.850 10 30 EHEELO C#CCOc1ccc([C@@H](C)[NH2+][C@@H](c2nnc(C)[nH]2)c2ccccc2)cc1 ZINC000162522864 1042732494 /nfs/dbraw/zinc/73/24/94/1042732494.db2.gz WUSXQTICIMOACF-FOIQADDNSA-N 1 2 346.434 3.565 10 30 EHEELO CN(C([O-])=[NH+][C@H]1CCc2[nH+]c(C(C)(C)C)cn2C1)C1CCCCC1 ZINC000329286734 1025722156 /nfs/dbraw/zinc/72/21/56/1025722156.db2.gz PLDCVRCUEVRVMA-AWEZNQCLSA-N 1 2 332.492 3.674 10 30 EHEELO Cc1nc([NH+]=C([O-])N[C@@H]2CCc3[nH+]c(C(C)(C)C)cn3C2)sc1C ZINC000329187640 1029976210 /nfs/dbraw/zinc/97/62/10/1029976210.db2.gz BGDGLBVIEMVFSH-GFCCVEGCSA-N 1 2 347.488 3.595 10 30 EHEELO N#Cc1ccccc1Cn1cccc1C[N@@H+]1CCO[C@H](c2ccco2)C1 ZINC000187425227 1021320557 /nfs/dbraw/zinc/32/05/57/1021320557.db2.gz UWYVTCUJMFDGFI-NRFANRHFSA-N 1 2 347.418 3.575 10 30 EHEELO N#Cc1ccccc1Cn1cccc1C[N@H+]1CCO[C@H](c2ccco2)C1 ZINC000187425227 1021320575 /nfs/dbraw/zinc/32/05/75/1021320575.db2.gz UWYVTCUJMFDGFI-NRFANRHFSA-N 1 2 347.418 3.575 10 30 EHEELO CC[C@@H]1CCCN(C([O-])=[NH+][C@H]2CCc3[nH+]c(C(C)(C)C)cn3C2)C1 ZINC000329312231 1025745496 /nfs/dbraw/zinc/74/54/96/1025745496.db2.gz ZZGJDUXEXBSZBE-CABCVRRESA-N 1 2 332.492 3.531 10 30 EHEELO CCN(CC)c1ccc(C=[NH+]Nc2cccc([N+](=O)[O-])c2)c(O)c1 ZINC000004867192 520883762 /nfs/dbraw/zinc/88/37/62/520883762.db2.gz ODLICNDBJFJWGG-LDADJPATSA-N 1 2 328.372 3.593 10 30 EHEELO C[C@H](C(=O)Nc1ccccc1Cl)[N@@H+]1CCC[C@H](n2cccn2)C1 ZINC000328707245 1022473046 /nfs/dbraw/zinc/47/30/46/1022473046.db2.gz PXNXWCOIAYNMHV-KGLIPLIRSA-N 1 2 332.835 3.850 10 30 EHEELO C[C@H](C(=O)Nc1ccccc1Cl)[N@H+]1CCC[C@H](n2cccn2)C1 ZINC000328707245 1022473051 /nfs/dbraw/zinc/47/30/51/1022473051.db2.gz PXNXWCOIAYNMHV-KGLIPLIRSA-N 1 2 332.835 3.850 10 30 EHEELO O=C(Nc1cccc(-c2[nH+]cc3n2CCCC3)c1)N1C[C@H]2CCC[C@H]21 ZINC000329807285 1024203444 /nfs/dbraw/zinc/20/34/44/1024203444.db2.gz LPUQCDGOYJOMIO-CRAIPNDOSA-N 1 2 336.439 3.916 10 30 EHEELO CC(C)(C)c1cn2c([nH+]1)CC[C@H]([NH+]=C([O-])N1CCC[C@@H]1C1CCC1)C2 ZINC000329272859 1025714172 /nfs/dbraw/zinc/71/41/72/1025714172.db2.gz JSYLKGQTODQKNU-JKSUJKDBSA-N 1 2 344.503 3.674 10 30 EHEELO CN(CC1CCCC1)C([O-])=[NH+][C@@H]1CCc2[nH+]c(C(C)(C)C)cn2C1 ZINC000329298402 1030333010 /nfs/dbraw/zinc/33/30/10/1030333010.db2.gz UJFXCBJJWQCTJC-OAHLLOKOSA-N 1 2 332.492 3.531 10 30 EHEELO Cc1cn2cc(NC(=O)N3CCC(c4nccs4)CC3)ccc2[nH+]1 ZINC000329863270 1033490706 /nfs/dbraw/zinc/49/07/06/1033490706.db2.gz ZALKUUGNBDLLMM-UHFFFAOYSA-N 1 2 341.440 3.524 10 30 EHEELO C[C@@H]([NH2+]Cc1ncc(-c2ccccc2)cn1)c1ccc(OCC#N)cc1 ZINC000186062061 1035574251 /nfs/dbraw/zinc/57/42/51/1035574251.db2.gz AJMISCFXPNBUBX-MRXNPFEDSA-N 1 2 344.418 3.897 10 30 EHEELO C[C@H](Cc1cccs1)C(=O)N[C@@H]1CCO[C@@H](c2c[nH+]cn2C)C1 ZINC000328618482 564136943 /nfs/dbraw/zinc/13/69/43/564136943.db2.gz DSJKFWCZXBSTHI-XJKCOSOUSA-N 1 2 333.457 3.537 10 30 EHEELO CC(C)(C)NC(Nc1nccs1)=[NH+]c1nccc2ccccc21 ZINC000026149015 201386895 /nfs/dbraw/zinc/38/68/95/201386895.db2.gz CYJJLEJTPWFUST-UHFFFAOYSA-N 1 2 325.441 3.601 10 30 EHEELO Cn1c2c([nH+]c1[C@@H]1CCCN1Cc1ccc(C#N)s1)CCCC2 ZINC000275539879 564009173 /nfs/dbraw/zinc/00/91/73/564009173.db2.gz MNQMGVPJFRXMIY-KRWDZBQOSA-N 1 2 326.469 3.569 10 30 EHEELO Cn1c2c(nc1[C@@H]1CCC[N@@H+]1Cc1ccc(C#N)s1)CCCC2 ZINC000275539879 564009174 /nfs/dbraw/zinc/00/91/74/564009174.db2.gz MNQMGVPJFRXMIY-KRWDZBQOSA-N 1 2 326.469 3.569 10 30 EHEELO Cn1c2c(nc1[C@@H]1CCC[N@H+]1Cc1ccc(C#N)s1)CCCC2 ZINC000275539879 564009175 /nfs/dbraw/zinc/00/91/75/564009175.db2.gz MNQMGVPJFRXMIY-KRWDZBQOSA-N 1 2 326.469 3.569 10 30 EHEELO N#Cc1ccccc1Cn1cccc1C[N@@H+]1CCO[C@@H](c2ccco2)C1 ZINC000187425247 1021320827 /nfs/dbraw/zinc/32/08/27/1021320827.db2.gz UWYVTCUJMFDGFI-OAQYLSRUSA-N 1 2 347.418 3.575 10 30 EHEELO N#Cc1ccccc1Cn1cccc1C[N@H+]1CCO[C@@H](c2ccco2)C1 ZINC000187425247 1021320839 /nfs/dbraw/zinc/32/08/39/1021320839.db2.gz UWYVTCUJMFDGFI-OAQYLSRUSA-N 1 2 347.418 3.575 10 30 EHEELO C[C@@H](C(=O)NC1(C#N)CCCCC1)[N@H+]1CC=C(c2cccs2)CC1 ZINC000117896254 1031919919 /nfs/dbraw/zinc/91/99/19/1031919919.db2.gz SOPLMGZAYLVXTC-HNNXBMFYSA-N 1 2 343.496 3.568 10 30 EHEELO C[C@@H](C(=O)NC1(C#N)CCCCC1)[N@@H+]1CC=C(c2cccs2)CC1 ZINC000117896254 1031919932 /nfs/dbraw/zinc/91/99/32/1031919932.db2.gz SOPLMGZAYLVXTC-HNNXBMFYSA-N 1 2 343.496 3.568 10 30 EHEELO C#CCCOc1ccc(C[NH2+]Cc2ncc(-c3ccccc3)cn2)cc1 ZINC000185874817 1035552264 /nfs/dbraw/zinc/55/22/64/1035552264.db2.gz DALXRZULKPFHAX-UHFFFAOYSA-N 1 2 343.430 3.836 10 30 EHEELO C=CCc1ccccc1OCCCn1c2ccccc2[nH+]c1CCO ZINC000008786151 211007364 /nfs/dbraw/zinc/00/73/64/211007364.db2.gz NWCAWBORKFCFNR-UHFFFAOYSA-N 1 2 336.435 3.769 10 30 EHEELO CC1(C)SC(=S)N(Cc2ccccc2)[C@H]1/[N+](O)=C/c1ccco1 ZINC000165991471 527817795 /nfs/dbraw/zinc/81/77/95/527817795.db2.gz GWNVHIWSMIKNEP-CCRNYGKSSA-N 1 2 347.485 3.739 10 30 EHEELO CCC1CCN(C([O-])=[NH+][C@@H]2CCc3[nH+]c(C(C)(C)C)cn3C2)CC1 ZINC000329271065 1025711902 /nfs/dbraw/zinc/71/19/02/1025711902.db2.gz JBUAMFCFJRLQSM-OAHLLOKOSA-N 1 2 332.492 3.531 10 30 EHEELO Cc1nc([NH+]=C([O-])N[C@H]2CCc3[nH+]c(C(C)(C)C)cn3C2)sc1C ZINC000329187803 1029978934 /nfs/dbraw/zinc/97/89/34/1029978934.db2.gz BGDGLBVIEMVFSH-LBPRGKRZSA-N 1 2 347.488 3.595 10 30 EHEELO C[C@H]1CC(=O)C2=C(C1)O[C@@H]([NH3+])[C@@H](C#N)[C@@H]2c1ccc2ccccc2c1 ZINC000095081071 218275243 /nfs/dbraw/zinc/27/52/43/218275243.db2.gz JWRMOHGINMLIME-ZOLHYXGZSA-N 1 2 332.403 3.631 10 30 EHEELO C[C@H](NC(=O)[C@@H]1CCC(=O)[C@H](C)C1)c1cccc(-n2cc[nH+]c2)c1 ZINC000328941371 1022537373 /nfs/dbraw/zinc/53/73/73/1022537373.db2.gz LAIBIBGTGRWRPN-IJEWVQPXSA-N 1 2 325.412 3.895 10 30 EHEELO N#C[C@H]1CCC[C@@H]1[NH2+]CC(=O)N(c1ccccc1)C1CCCCC1 ZINC000333621026 1027148141 /nfs/dbraw/zinc/14/81/41/1027148141.db2.gz POFAUQFAHOXSNW-APWZRJJASA-N 1 2 325.456 3.634 10 30 EHEELO Cn1c2c([nH+]c1[C@H]1CCCN1Cc1ccc(F)c(C#N)c1)CCCC2 ZINC000275581683 564009447 /nfs/dbraw/zinc/00/94/47/564009447.db2.gz FSQKOQBUHVYBBW-LJQANCHMSA-N 1 2 338.430 3.647 10 30 EHEELO Cn1c2c(nc1[C@H]1CCC[N@@H+]1Cc1ccc(F)c(C#N)c1)CCCC2 ZINC000275581683 564009448 /nfs/dbraw/zinc/00/94/48/564009448.db2.gz FSQKOQBUHVYBBW-LJQANCHMSA-N 1 2 338.430 3.647 10 30 EHEELO Cn1c2c(nc1[C@H]1CCC[N@H+]1Cc1ccc(F)c(C#N)c1)CCCC2 ZINC000275581683 564009449 /nfs/dbraw/zinc/00/94/49/564009449.db2.gz FSQKOQBUHVYBBW-LJQANCHMSA-N 1 2 338.430 3.647 10 30 EHEELO Cc1cn2c([nH+]1)[C@H](C[NH+]=C([O-])N(C)[C@@H]1CCc3ccccc31)CCC2 ZINC000328651932 1022454443 /nfs/dbraw/zinc/45/44/43/1022454443.db2.gz KDBUEINGEHAQGF-FUHWJXTLSA-N 1 2 338.455 3.602 10 30 EHEELO Cn1c2c([nH+]c1[C@H]1CCCN1Cc1ccc(C#N)s1)CCCC2 ZINC000275539884 564018753 /nfs/dbraw/zinc/01/87/53/564018753.db2.gz MNQMGVPJFRXMIY-QGZVFWFLSA-N 1 2 326.469 3.569 10 30 EHEELO Cn1c2c(nc1[C@H]1CCC[N@@H+]1Cc1ccc(C#N)s1)CCCC2 ZINC000275539884 564018754 /nfs/dbraw/zinc/01/87/54/564018754.db2.gz MNQMGVPJFRXMIY-QGZVFWFLSA-N 1 2 326.469 3.569 10 30 EHEELO Cn1c2c(nc1[C@H]1CCC[N@H+]1Cc1ccc(C#N)s1)CCCC2 ZINC000275539884 564018755 /nfs/dbraw/zinc/01/87/55/564018755.db2.gz MNQMGVPJFRXMIY-QGZVFWFLSA-N 1 2 326.469 3.569 10 30 EHEELO C#CCOc1ccc([C@H](C)[NH2+][C@H](c2nnc(C)[nH]2)c2ccccc2)cc1 ZINC000162522752 1042732648 /nfs/dbraw/zinc/73/26/48/1042732648.db2.gz WUSXQTICIMOACF-YWZLYKJASA-N 1 2 346.434 3.565 10 30 EHEELO C[C@@H]1CN(c2cccc[nH+]2)C[C@H]1C(=O)N[C@@H](C#N)C1CCCCC1 ZINC000329136270 1025622075 /nfs/dbraw/zinc/62/20/75/1025622075.db2.gz QYTVOXOOBBYBBI-OIISXLGYSA-N 1 2 326.444 3.583 10 30 EHEELO O=C(Nc1cccc(-c2[nH+]cc3n2CCCC3)c1)N1C[C@H]2CCC[C@@H]21 ZINC000329807289 1024202480 /nfs/dbraw/zinc/20/24/80/1024202480.db2.gz LPUQCDGOYJOMIO-QAPCUYQASA-N 1 2 336.439 3.916 10 30 EHEELO O=C(Nc1cccc(-c2[nH+]cc3n2CCCC3)c1)N1C[C@@H]2CCC[C@H]21 ZINC000329807288 1024203902 /nfs/dbraw/zinc/20/39/02/1024203902.db2.gz LPUQCDGOYJOMIO-MAUKXSAKSA-N 1 2 336.439 3.916 10 30 EHEELO N#C[C@@H]1CCC[C@H]1[NH2+]CC(=O)N1c2ccccc2CCc2ccccc21 ZINC000333569825 1027701437 /nfs/dbraw/zinc/70/14/37/1027701437.db2.gz IIOBZLCQOXKJBV-RBUKOAKNSA-N 1 2 345.446 3.732 10 30 EHEELO C=CC[NH+]1CCN(C(=O)c2cc(C)c(-c3ccccc3)s2)CC1 ZINC000020337342 212120407 /nfs/dbraw/zinc/12/04/07/212120407.db2.gz FBANIRWZIFDOLU-UHFFFAOYSA-N 1 2 326.465 3.667 10 30 EHEELO C[C@@H]1CN(c2cccc[nH+]2)C[C@H]1C(=O)NCCO[C@@H]1CCCC[C@H]1C ZINC000328895145 1022529748 /nfs/dbraw/zinc/52/97/48/1022529748.db2.gz BEOAYPDVNNZKRJ-BRSBDYLESA-N 1 2 345.487 3.706 10 30 EHEELO Cc1cnn([C@@H]2CCC[N@H+](CC(=O)Nc3ccc(C)cc3F)C2)c1 ZINC000329108120 1025605519 /nfs/dbraw/zinc/60/55/19/1025605519.db2.gz FENMQGMKUBTNIO-OAHLLOKOSA-N 1 2 330.407 3.564 10 30 EHEELO Cc1cnn([C@@H]2CCC[N@@H+](CC(=O)Nc3ccc(C)cc3F)C2)c1 ZINC000329108120 1025605524 /nfs/dbraw/zinc/60/55/24/1025605524.db2.gz FENMQGMKUBTNIO-OAHLLOKOSA-N 1 2 330.407 3.564 10 30 EHEELO N#Cc1cnc(N2CCC[C@@H]2c2[nH]c3c([nH+]2)CCCC3)c(Cl)c1 ZINC000275603309 564009681 /nfs/dbraw/zinc/00/96/81/564009681.db2.gz KZUCRVACIQEWKQ-OAHLLOKOSA-N 1 2 327.819 3.550 10 30 EHEELO Cn1c2c([nH+]c1[C@@H]1CCCN1Cc1cc(C#N)ccc1F)CCCC2 ZINC000275882253 564010213 /nfs/dbraw/zinc/01/02/13/564010213.db2.gz HBDHYKOFQIJUMP-IBGZPJMESA-N 1 2 338.430 3.647 10 30 EHEELO N#Cc1ccccc1Cn1cccc1C[N@@H+]1CCC[C@@H](c2ccn[nH]2)C1 ZINC000189749076 1016706285 /nfs/dbraw/zinc/70/62/85/1016706285.db2.gz NITWLGWDOCJOQW-LJQANCHMSA-N 1 2 345.450 3.511 10 30 EHEELO N#Cc1ccccc1Cn1cccc1C[N@H+]1CCC[C@@H](c2ccn[nH]2)C1 ZINC000189749076 1016706299 /nfs/dbraw/zinc/70/62/99/1016706299.db2.gz NITWLGWDOCJOQW-LJQANCHMSA-N 1 2 345.450 3.511 10 30 EHEELO N#C[C@H]1CCC[C@@H]1[NH2+]CC(=O)N1c2ccccc2CCc2ccccc21 ZINC000333569816 1027701323 /nfs/dbraw/zinc/70/13/23/1027701323.db2.gz IIOBZLCQOXKJBV-MOPGFXCFSA-N 1 2 345.446 3.732 10 30 EHEELO C#CCOc1ccc([C@H](C)[NH2+][C@@H](c2nnc(C)[nH]2)c2ccccc2)cc1 ZINC000162522633 1042732881 /nfs/dbraw/zinc/73/28/81/1042732881.db2.gz WUSXQTICIMOACF-MGPUTAFESA-N 1 2 346.434 3.565 10 30 EHEELO Cc1csc([C@@H](C)NC(=O)[C@@H]2CN(c3cccc[nH+]3)C[C@H]2C)n1 ZINC000328894131 1022529265 /nfs/dbraw/zinc/52/92/65/1022529265.db2.gz AQBLYKRMYCPRRH-MRVWCRGKSA-N 1 2 330.457 3.637 10 30 EHEELO O=C(N[C@@H]1CCO[C@@H]1c1ccc(Cl)cc1)[C@H]1CCn2c[nH+]cc2C1 ZINC000329380285 1025793683 /nfs/dbraw/zinc/79/36/83/1025793683.db2.gz NHHKBAZZTJVITK-IAOVAPTHSA-N 1 2 345.830 3.586 10 30 EHEELO Cn1c2c([nH+]c1[C@H]1CCCN1Cc1cc(C#N)ccc1F)CCCC2 ZINC000275882256 564010196 /nfs/dbraw/zinc/01/01/96/564010196.db2.gz HBDHYKOFQIJUMP-LJQANCHMSA-N 1 2 338.430 3.647 10 30 EHEELO C[C@@H]1CCCN(C([O-])=[NH+][C@H]2CCc3[nH+]c(C(C)(C)C)cn3C2)CC1 ZINC000329298325 1030319123 /nfs/dbraw/zinc/31/91/23/1030319123.db2.gz UGNAZWSXAHFJHG-CABCVRRESA-N 1 2 332.492 3.531 10 30 EHEELO N#C[C@@H]1CCC[C@H]1NC(=O)Nc1cccc(-c2[nH+]cc3n2CCCC3)c1 ZINC000329643067 1031568336 /nfs/dbraw/zinc/56/83/36/1031568336.db2.gz YPCBVFKHENCNNQ-MAUKXSAKSA-N 1 2 349.438 3.714 10 30 EHEELO C[C@@H]1CC[C@H](NC(=O)N2CC[C@@H](c3[nH+]ccn3C)C2)c2ccccc21 ZINC000328869701 1022523180 /nfs/dbraw/zinc/52/31/80/1022523180.db2.gz PFOAAINQUZBLJK-RKVPGOIHSA-N 1 2 338.455 3.762 10 30 EHEELO C[C@@H](NC(=O)[C@@H]1CCC(=O)[C@H](C)C1)c1cccc(-n2cc[nH+]c2)c1 ZINC000328941369 1022537621 /nfs/dbraw/zinc/53/76/21/1022537621.db2.gz LAIBIBGTGRWRPN-IIAWOOMASA-N 1 2 325.412 3.895 10 30 EHEELO N#C[C@@H]1CCC[C@@H]1[NH2+]CC(=O)N(c1ccccc1)C1CCCCC1 ZINC000333621027 1027148376 /nfs/dbraw/zinc/14/83/76/1027148376.db2.gz POFAUQFAHOXSNW-LPHOPBHVSA-N 1 2 325.456 3.634 10 30 EHEELO C[C@@H]([NH2+]Cc1nnc(-c2ccccc2)s1)c1ccc(C#N)s1 ZINC000183340684 1027623272 /nfs/dbraw/zinc/62/32/72/1027623272.db2.gz RYJRCGBGZDNYMZ-LLVKDONJSA-N 1 2 326.450 3.989 10 30 EHEELO C[C@H](C(=O)NC1(C#N)CCCCC1)[N@H+]1CC=C(c2cccs2)CC1 ZINC000117896257 1031920508 /nfs/dbraw/zinc/92/05/08/1031920508.db2.gz SOPLMGZAYLVXTC-OAHLLOKOSA-N 1 2 343.496 3.568 10 30 EHEELO C[C@H](C(=O)NC1(C#N)CCCCC1)[N@@H+]1CC=C(c2cccs2)CC1 ZINC000117896257 1031920515 /nfs/dbraw/zinc/92/05/15/1031920515.db2.gz SOPLMGZAYLVXTC-OAHLLOKOSA-N 1 2 343.496 3.568 10 30 EHEELO C=CC[N@H+](Cc1ccco1)Cc1cnc(NCc2ccccc2)nc1 ZINC000055252513 214295401 /nfs/dbraw/zinc/29/54/01/214295401.db2.gz WHOMUXZMNBZNDU-UHFFFAOYSA-N 1 2 334.423 3.870 10 30 EHEELO C=CC[N@@H+](Cc1ccco1)Cc1cnc(NCc2ccccc2)nc1 ZINC000055252513 214295403 /nfs/dbraw/zinc/29/54/03/214295403.db2.gz WHOMUXZMNBZNDU-UHFFFAOYSA-N 1 2 334.423 3.870 10 30 EHEELO N#Cc1ccccc1Cn1c2ccccc2[nH+]c1N[C@H]1CC[C@H](O)CC1 ZINC000100279952 219096075 /nfs/dbraw/zinc/09/60/75/219096075.db2.gz XFMJCUDTWOWZBR-HDICACEKSA-N 1 2 346.434 3.672 10 30 EHEELO CC1(C)CC(=O)C2=C(C1)O[C@H]([NH3+])[C@H](C#N)[C@@H]2c1ccc(Cl)cc1 ZINC000100485474 219100732 /nfs/dbraw/zinc/10/07/32/219100732.db2.gz NKHUOXFBSWIKHX-PVUWLOKVSA-N 1 2 330.815 3.522 10 30 EHEELO Cc1[nH]cc(-c2cc(-c3ccc(C(F)(F)F)cc3)nc(N)c2C#N)[nH+]1 ZINC000067713937 215194120 /nfs/dbraw/zinc/19/41/20/215194120.db2.gz MDZASBNRAJCMPY-UHFFFAOYSA-N 1 2 343.312 3.920 10 30 EHEELO C=CCNc1[nH+]cnc(NN(c2ccccc2)c2ccccc2)c1N ZINC000040708955 213373678 /nfs/dbraw/zinc/37/36/78/213373678.db2.gz HNUALQVQYOHKPC-UHFFFAOYSA-N 1 2 332.411 3.822 10 30 EHEELO CC(N=Nc1nncc2ccccc21)c1ccc(-n2cc[nH+]c2)cc1 ZINC000038177078 213205492 /nfs/dbraw/zinc/20/54/92/213205492.db2.gz KTIFVAXAKJXHBR-HMAPJEAMSA-N 1 2 328.379 3.652 10 30 EHEELO Cn1c2c([nH+]c1[C@@H]1CCCN1c1ncc(C#N)cc1Cl)CCCC2 ZINC000275687069 564009712 /nfs/dbraw/zinc/00/97/12/564009712.db2.gz QNUKYBBXGNLPCZ-INIZCTEOSA-N 1 2 341.846 3.560 10 30 EHEELO CN(CC1CCCC1)C([O-])=[NH+][C@H]1CCc2[nH+]c(C(C)(C)C)cn2C1 ZINC000329298401 1030333384 /nfs/dbraw/zinc/33/33/84/1030333384.db2.gz UJFXCBJJWQCTJC-HNNXBMFYSA-N 1 2 332.492 3.531 10 30 EHEELO N#C[C@H]1CCC[C@H]1NC(=O)Nc1cccc(-c2[nH+]cc3n2CCCC3)c1 ZINC000329643066 1031568965 /nfs/dbraw/zinc/56/89/65/1031568965.db2.gz YPCBVFKHENCNNQ-CRAIPNDOSA-N 1 2 349.438 3.714 10 30 EHEELO CCN(CC)c1ccc(C=[NH+]Nc2nnc(SCC(C)C)[nH]2)cc1 ZINC000005927838 563554280 /nfs/dbraw/zinc/55/42/80/563554280.db2.gz GYSOSIYWEADYKT-WOJGMQOQSA-N 1 2 346.504 3.845 10 30 EHEELO C=CCC(CC=C)C(=O)N[C@@H]1CC[N@@H+](C)[C@@H]1c1ccc(F)c(F)c1 ZINC000245718622 1029131402 /nfs/dbraw/zinc/13/14/02/1029131402.db2.gz VMGCYISKKDBYBD-QZTJIDSGSA-N 1 2 334.410 3.595 10 30 EHEELO C=CCC(CC=C)C(=O)N[C@@H]1CC[N@H+](C)[C@@H]1c1ccc(F)c(F)c1 ZINC000245718622 1029131412 /nfs/dbraw/zinc/13/14/12/1029131412.db2.gz VMGCYISKKDBYBD-QZTJIDSGSA-N 1 2 334.410 3.595 10 30 EHEELO CCc1[nH+]ccn1[C@@H]1CCCN(C(=O)N[C@@H](C)c2csc(C)n2)C1 ZINC000329661493 1031650854 /nfs/dbraw/zinc/65/08/54/1031650854.db2.gz IRLGREKYWIKKGT-GXTWGEPZSA-N 1 2 347.488 3.523 10 30 EHEELO CC(C)C[C@@H]1C(=O)NCCC[N@H+]1CC(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C ZINC000328790427 1022501382 /nfs/dbraw/zinc/50/13/82/1022501382.db2.gz QHZNVXMCZRWWHT-MWDXBVQZSA-N 1 2 337.508 3.845 10 30 EHEELO CC(C)C[C@@H]1C(=O)NCCC[N@@H+]1CC(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C ZINC000328790427 1022501388 /nfs/dbraw/zinc/50/13/88/1022501388.db2.gz QHZNVXMCZRWWHT-MWDXBVQZSA-N 1 2 337.508 3.845 10 30 EHEELO Cc1cnc([C@@H](C)NC(=O)[C@@H]2CN(c3cccc[nH+]3)C[C@H]2C)s1 ZINC000328938922 1022536391 /nfs/dbraw/zinc/53/63/91/1022536391.db2.gz GXPICWVRXLVPIT-MRVWCRGKSA-N 1 2 330.457 3.637 10 30 EHEELO Cc1cn2c([nH+]1)[C@H](C[NH+]=C([O-])N(C)[C@H]1CCc3ccccc31)CCC2 ZINC000328651934 1022454314 /nfs/dbraw/zinc/45/43/14/1022454314.db2.gz KDBUEINGEHAQGF-WMZOPIPTSA-N 1 2 338.455 3.602 10 30 EHEELO CC(C)C[C@@H]1C(=O)NCCC[N@H+]1CC(=O)N[C@@H]1CCC[C@H](C)[C@H]1C ZINC000328790428 1022501815 /nfs/dbraw/zinc/50/18/15/1022501815.db2.gz QHZNVXMCZRWWHT-YLFCFFPRSA-N 1 2 337.508 3.845 10 30 EHEELO CC(C)C[C@@H]1C(=O)NCCC[N@@H+]1CC(=O)N[C@@H]1CCC[C@H](C)[C@H]1C ZINC000328790428 1022501820 /nfs/dbraw/zinc/50/18/20/1022501820.db2.gz QHZNVXMCZRWWHT-YLFCFFPRSA-N 1 2 337.508 3.845 10 30 EHEELO C[C@@H]1CC[C@H](NC(=O)N2CC[C@H](c3[nH+]ccn3C)C2)c2ccccc21 ZINC000328869702 1022523291 /nfs/dbraw/zinc/52/32/91/1022523291.db2.gz PFOAAINQUZBLJK-VKJFTORMSA-N 1 2 338.455 3.762 10 30 EHEELO CC(C)(C)c1cn2c([nH+]1)CC[C@H]([NH+]=C([O-])N1CCCC(C)(C)C1)C2 ZINC000329292331 1025729107 /nfs/dbraw/zinc/72/91/07/1025729107.db2.gz RDYNQXSABWQKEH-AWEZNQCLSA-N 1 2 332.492 3.531 10 30 EHEELO N#C[C@@H]1CCC[C@@H]1NC(=O)Nc1cccc2c1CN(c1cccc[nH+]1)C2 ZINC000329699469 1031873822 /nfs/dbraw/zinc/87/38/22/1031873822.db2.gz DCHOKHQQOWSUQV-YOEHRIQHSA-N 1 2 347.422 3.620 10 30 EHEELO C[C@@H]1CCCN(C([O-])=[NH+][C@@H]2CCc3[nH+]c(C(C)(C)C)cn3C2)CC1 ZINC000329298326 1030321071 /nfs/dbraw/zinc/32/10/71/1030321071.db2.gz UGNAZWSXAHFJHG-HUUCEWRRSA-N 1 2 332.492 3.531 10 30 EHEELO N#Cc1ccc(Cn2c3ccccc3[nH+]c2N[C@H]2CC[C@H](O)CC2)cc1 ZINC000100279937 219096085 /nfs/dbraw/zinc/09/60/85/219096085.db2.gz AHDZDKHGVGCFAP-HDICACEKSA-N 1 2 346.434 3.672 10 30 EHEELO C[C@@H](C(=O)Nc1ccccc1Cl)[N@@H+]1CCC[C@H](n2cccn2)C1 ZINC000328707244 1022472093 /nfs/dbraw/zinc/47/20/93/1022472093.db2.gz PXNXWCOIAYNMHV-KBPBESRZSA-N 1 2 332.835 3.850 10 30 EHEELO C[C@@H](C(=O)Nc1ccccc1Cl)[N@H+]1CCC[C@H](n2cccn2)C1 ZINC000328707244 1022472102 /nfs/dbraw/zinc/47/21/02/1022472102.db2.gz PXNXWCOIAYNMHV-KBPBESRZSA-N 1 2 332.835 3.850 10 30 EHEELO CC(C)c1[nH+]c2c(n1C)CCN(CC(=O)NC1CCCCCC1)C2 ZINC000329139430 1025622966 /nfs/dbraw/zinc/62/29/66/1025622966.db2.gz FGOGKVLJFBBYHR-UHFFFAOYSA-N 1 2 332.492 3.581 10 30 EHEELO O=C(N[C@@H]1CCO[C@@H]1c1ccc(Cl)cc1)[C@@H]1CCn2c[nH+]cc2C1 ZINC000329380286 1025793983 /nfs/dbraw/zinc/79/39/83/1025793983.db2.gz NHHKBAZZTJVITK-KBRIMQKVSA-N 1 2 345.830 3.586 10 30 EHEELO N#Cc1cnc(N2CCC[C@H]2c2[nH]c3c([nH+]2)CCCC3)c(Cl)c1 ZINC000275603301 564009699 /nfs/dbraw/zinc/00/96/99/564009699.db2.gz KZUCRVACIQEWKQ-HNNXBMFYSA-N 1 2 327.819 3.550 10 30 EHEELO N#C[C@@H]1CCC[C@H]1[NH2+]CC(=O)N(c1ccccc1)C1CCCCC1 ZINC000333621028 1027150674 /nfs/dbraw/zinc/15/06/74/1027150674.db2.gz POFAUQFAHOXSNW-QFBILLFUSA-N 1 2 325.456 3.634 10 30 EHEELO CCc1[nH+]ccn1[C@@H]1CCCN(C(=O)N[C@H](C)c2csc(C)n2)C1 ZINC000329661494 1031651541 /nfs/dbraw/zinc/65/15/41/1031651541.db2.gz IRLGREKYWIKKGT-TZMCWYRMSA-N 1 2 347.488 3.523 10 30 EHEELO C[C@@H]1CN(c2cccc[nH+]2)C[C@H]1C(=O)NCCO[C@H]1CCCC[C@H]1C ZINC000328895152 1022528922 /nfs/dbraw/zinc/52/89/22/1022528922.db2.gz BEOAYPDVNNZKRJ-TVFCKZIOSA-N 1 2 345.487 3.706 10 30 EHEELO N#Cc1ccc2ncc(C[N@H+]3CC=C(c4ccccc4F)CC3)n2c1 ZINC000137024463 1020634368 /nfs/dbraw/zinc/63/43/68/1020634368.db2.gz DCHBTIPWJWVXNX-UHFFFAOYSA-N 1 2 332.382 3.634 10 30 EHEELO N#Cc1ccc2ncc(C[N@@H+]3CC=C(c4ccccc4F)CC3)n2c1 ZINC000137024463 1020634379 /nfs/dbraw/zinc/63/43/79/1020634379.db2.gz DCHBTIPWJWVXNX-UHFFFAOYSA-N 1 2 332.382 3.634 10 30 EHEELO N#Cc1cccc(OC2CC[NH+](Cc3csc([N+](=O)[O-])c3)CC2)c1 ZINC000104712564 1137879262 /nfs/dbraw/zinc/87/92/62/1137879262.db2.gz RLXIEHQXNDRAQY-UHFFFAOYSA-N 1 2 343.408 3.571 10 30 EHEELO O=C1/C(=N/c2ccc(Cl)cc2)c2ccccc2N1C[NH+]1CCCC1 ZINC000103758597 219324117 /nfs/dbraw/zinc/32/41/17/219324117.db2.gz ZOURJISQPKWYDD-DYTRJAOYSA-N 1 2 339.826 3.861 10 30 EHEELO C=CCc1cc(C[N@@H+]2CCO[C@@H](c3ccc(C)o3)C2)cc(OC)c1O ZINC000093864776 1030687391 /nfs/dbraw/zinc/68/73/91/1030687391.db2.gz YDUAJBUPUHMPGL-LJQANCHMSA-N 1 2 343.423 3.604 10 30 EHEELO C=CCc1cc(C[N@H+]2CCO[C@@H](c3ccc(C)o3)C2)cc(OC)c1O ZINC000093864776 1030687395 /nfs/dbraw/zinc/68/73/95/1030687395.db2.gz YDUAJBUPUHMPGL-LJQANCHMSA-N 1 2 343.423 3.604 10 30 EHEELO CC1(C)CC(=O)C2=C(C1)O[C@@H]([NH3+])[C@@H](C#N)[C@@H]2c1ccc(Cl)cc1 ZINC000095081060 218274968 /nfs/dbraw/zinc/27/49/68/218274968.db2.gz NKHUOXFBSWIKHX-YLQAJVPDSA-N 1 2 330.815 3.522 10 30 EHEELO N#C[C@H]1CCC[C@@H]1NC(=O)Nc1cccc(-c2[nH+]cc3n2CCCC3)c1 ZINC000329643068 1031568529 /nfs/dbraw/zinc/56/85/29/1031568529.db2.gz YPCBVFKHENCNNQ-QAPCUYQASA-N 1 2 349.438 3.714 10 30 EHEELO C[N@H+](CC(=O)Nc1cc(Cl)ccc1C#N)Cc1ccc(Cl)cc1 ZINC000003585404 1129942584 /nfs/dbraw/zinc/94/25/84/1129942584.db2.gz OCBBRARPUBMSQA-UHFFFAOYSA-N 1 2 348.233 3.936 10 30 EHEELO C[N@@H+](CC(=O)Nc1cc(Cl)ccc1C#N)Cc1ccc(Cl)cc1 ZINC000003585404 1129942586 /nfs/dbraw/zinc/94/25/86/1129942586.db2.gz OCBBRARPUBMSQA-UHFFFAOYSA-N 1 2 348.233 3.936 10 30 EHEELO C[C@@H](C(=O)Nc1ccccc1Cl)[N@@H+]1CCC[C@@H](n2cccn2)C1 ZINC000328707246 1022471949 /nfs/dbraw/zinc/47/19/49/1022471949.db2.gz PXNXWCOIAYNMHV-UONOGXRCSA-N 1 2 332.835 3.850 10 30 EHEELO C[C@@H](C(=O)Nc1ccccc1Cl)[N@H+]1CCC[C@@H](n2cccn2)C1 ZINC000328707246 1022471962 /nfs/dbraw/zinc/47/19/62/1022471962.db2.gz PXNXWCOIAYNMHV-UONOGXRCSA-N 1 2 332.835 3.850 10 30 EHEELO CCC1CCN(C([O-])=[NH+][C@H]2CCc3[nH+]c(C(C)(C)C)cn3C2)CC1 ZINC000329271062 1025711682 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CUHJMEIVGRYLRT-UHFFFAOYSA-N 1 2 331.419 3.998 10 30 EHEELO C[C@@H]1CC(=O)C2=C(C1)O[C@@H]([NH3+])[C@@H](C#N)[C@@H]2c1ccc2ccccc2c1 ZINC000095081072 218274380 /nfs/dbraw/zinc/27/43/80/218274380.db2.gz JWRMOHGINMLIME-SELPUOSPSA-N 1 2 332.403 3.631 10 30 EHEELO O=C(NCc1cn2c([nH+]1)CCCC2)N[C@@H]1CC[C@@H]2CCCC[C@@H]2C1 ZINC000328799482 1021080887 /nfs/dbraw/zinc/08/08/87/1021080887.db2.gz XRAZXTPRUVWGLK-ARFHVFGLSA-N 1 2 330.476 3.582 10 30 EHEELO CC[C@@](C)(NC(=O)[C@@H]1CN(c2cccc[nH+]2)C[C@H]1C)c1nccs1 ZINC000329015276 1025571521 /nfs/dbraw/zinc/57/15/21/1025571521.db2.gz GBCZQKJGVULZCJ-HBUWYVDXSA-N 1 2 344.484 3.892 10 30 EHEELO C[C@H]([NH2+]Cc1ncc(-c2ccccc2)cn1)c1ccc(OCC#N)cc1 ZINC000186062046 1035575128 /nfs/dbraw/zinc/57/51/28/1035575128.db2.gz AJMISCFXPNBUBX-INIZCTEOSA-N 1 2 344.418 3.897 10 30 EHEELO Cc1ccsc1/C=N\N1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000015658615 525815755 /nfs/dbraw/zinc/81/57/55/525815755.db2.gz VOVVYKICEUVJND-UNOMPAQXSA-N 1 2 333.888 3.862 10 30 EHEELO 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