smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@H](Cc1ccc(C#N)cc1)C(=O)N1CC[NH+](Cc2cccc(OCc3ccccc3)c2)CC1 ZINC001454597717 1066307740 /nfs/dbraw/zinc/30/77/40/1066307740.db2.gz AQHRKAZHBSMFRO-HSZRJFAPSA-N 1 2 453.586 4.660 20 30 JJEDLO Cc1ccc(C)c(OCc2nnc(N3CCC(C)(C#N)CC3)n2CCCc2cccc(C)[nH+]2)c1 ZINC001361153368 1066449187 /nfs/dbraw/zinc/44/91/87/1066449187.db2.gz YLAWIEPSEMNHPD-UHFFFAOYSA-N 1 2 458.610 4.940 20 30 JJEDLO COC(=O)[C@@H](c1ccc(C#N)cc1)N1CC[NH+]([C@H](c2ccccc2)c2ccccc2Cl)CC1 ZINC001459413764 1067317153 /nfs/dbraw/zinc/31/71/53/1067317153.db2.gz FJJDUQNMXZOWQS-CLJLJLNGSA-N 1 2 459.977 4.833 20 30 JJEDLO C=CCN(C(=O)C[N@@H+]1CCC[C@@H]2COC[C@@H]21)c1nc(-c2ccc(Cl)c(Cl)c2)cs1 ZINC001460224486 1067583594 /nfs/dbraw/zinc/58/35/94/1067583594.db2.gz RJMAKNFWHRLCOS-BEFAXECRSA-N 1 2 452.407 4.747 20 30 JJEDLO C=CCN(C(=O)C[N@H+]1CCC[C@@H]2COC[C@@H]21)c1nc(-c2ccc(Cl)c(Cl)c2)cs1 ZINC001460224486 1067583600 /nfs/dbraw/zinc/58/36/00/1067583600.db2.gz RJMAKNFWHRLCOS-BEFAXECRSA-N 1 2 452.407 4.747 20 30 JJEDLO N#Cc1ccc(N2CCC[C@@H]([NH2+]Cc3csc(COc4ccc(Cl)cc4)n3)C2=O)cc1 ZINC001461435788 1067856369 /nfs/dbraw/zinc/85/63/69/1067856369.db2.gz YYVXLMYMBNZKPZ-OAQYLSRUSA-N 1 2 452.967 4.532 20 30 JJEDLO N#CCOc1cccc(CC(=O)N2CC[NH+]([C@@H](c3ccccc3)c3ccccc3Cl)CC2)c1 ZINC001464719156 1068837120 /nfs/dbraw/zinc/83/71/20/1068837120.db2.gz YROOJRZRMFXEHI-MHZLTWQESA-N 1 2 459.977 4.719 20 30 JJEDLO N#CCOc1cccc(CC(=O)N2CC[NH+]([C@H](c3ccccc3)c3ccccc3Cl)CC2)c1 ZINC001464719151 1068837423 /nfs/dbraw/zinc/83/74/23/1068837423.db2.gz YROOJRZRMFXEHI-HHHXNRCGSA-N 1 2 459.977 4.719 20 30 JJEDLO N#Cc1c(Cl)c2ccc(F)cc2nc1N1CCC2(CC1)COCC[N@H+]2Cc1ccc(F)cc1 ZINC001164679082 719532737 /nfs/dbraw/zinc/53/27/37/719532737.db2.gz RONXFTBZCPHPCA-UHFFFAOYSA-N 1 2 468.935 4.909 20 30 JJEDLO N#Cc1c(Cl)c2ccc(F)cc2nc1N1CCC2(CC1)COCC[N@@H+]2Cc1ccc(F)cc1 ZINC001164679082 719532746 /nfs/dbraw/zinc/53/27/46/719532746.db2.gz RONXFTBZCPHPCA-UHFFFAOYSA-N 1 2 468.935 4.909 20 30 JJEDLO CCOC(=O)c1sc2nc(C[NH+]3CCCCC3)nc(N(CCC#N)C3CCCC3)c2c1C ZINC001165017749 721835739 /nfs/dbraw/zinc/83/57/39/721835739.db2.gz OYEDDKPVWROQKW-UHFFFAOYSA-N 1 2 455.628 4.825 20 30 JJEDLO N#Cc1ccccc1Oc1ccc(C(=O)Nc2ccc(C(N)=O)cc2-n2cc[nH+]c2)cc1Cl ZINC001436371564 1065304332 /nfs/dbraw/zinc/30/43/32/1065304332.db2.gz VSLHHZWSWRVVSH-UHFFFAOYSA-N 1 2 457.877 4.541 20 30 JJEDLO Cc1ccc(C[N@@H+]2CCO[C@@H](CNC(=O)c3ccccc3Sc3ccccc3C#N)C2)cc1 ZINC001438578454 1065733298 /nfs/dbraw/zinc/73/32/98/1065733298.db2.gz PNLOUXUZMYSZFQ-QHCPKHFHSA-N 1 2 457.599 4.649 20 30 JJEDLO Cc1ccc(C[N@H+]2CCO[C@@H](CNC(=O)c3ccccc3Sc3ccccc3C#N)C2)cc1 ZINC001438578454 1065733313 /nfs/dbraw/zinc/73/33/13/1065733313.db2.gz PNLOUXUZMYSZFQ-QHCPKHFHSA-N 1 2 457.599 4.649 20 30 JJEDLO C[C@@H](Oc1ccccc1F)c1nnc(N(C)[C@@H](C)CC#N)n1Cc1ccc(N2CCCCC2)[nH+]c1 ZINC001360763164 1065842811 /nfs/dbraw/zinc/84/28/11/1065842811.db2.gz RFHMVENISIHAQR-VQTJNVASSA-N 1 2 477.588 4.729 20 30 JJEDLO Cc1cc(Cl)cc(C)c1O[C@@H](C)c1nnc(N(C)C[C@@H](C)C#N)n1Cc1ccc(N(C)C)[nH+]c1 ZINC001360986350 1066151435 /nfs/dbraw/zinc/15/14/35/1066151435.db2.gz BHQHMNOMSZWNFI-LPHOPBHVSA-N 1 2 482.032 4.794 20 30 JJEDLO N#Cc1cccc(-c2cc(C(=O)NC3CC[NH+](Cc4ccc(Cl)c(Cl)c4)CC3)on2)c1 ZINC001443774378 1066366874 /nfs/dbraw/zinc/36/68/74/1066366874.db2.gz ZPXJBWXZOSITMU-UHFFFAOYSA-N 1 2 455.345 4.914 20 30 JJEDLO Cc1ccc(-c2nnc(N(C)[C@H](C)CC#N)n2CCc2cn3ccccc3[nH+]2)cc1Br ZINC001361171737 1066488027 /nfs/dbraw/zinc/48/80/27/1066488027.db2.gz WDWFWOURWMQIGX-QGZVFWFLSA-N 1 2 478.398 4.645 20 30 JJEDLO N#CC[C@@H](CC(=O)N(CCn1cc[nH+]c1)Cc1ccccc1Br)c1ccccc1 ZINC001449378469 1067005781 /nfs/dbraw/zinc/00/57/81/1067005781.db2.gz YDFOJOCJOOIEML-FQEVSTJZSA-N 1 2 451.368 4.762 20 30 JJEDLO N#Cc1ccc(C2=CCN(C(=O)[C@H](c3ccc(Br)cc3)[NH+]3CCCC3)CC2)cc1 ZINC001458476952 1067071928 /nfs/dbraw/zinc/07/19/28/1067071928.db2.gz JJQAZJNBRGYBAU-QHCPKHFHSA-N 1 2 450.380 4.774 20 30 JJEDLO CC(=O)N1CCCCC[C@H]1C1CC[NH+](CC(=O)Nc2ccccc2S[C@@H](C)CC#N)CC1 ZINC001459450923 1067326457 /nfs/dbraw/zinc/32/64/57/1067326457.db2.gz SZRIXDSIWKFHPV-CVDCTZTESA-N 1 2 456.656 4.522 20 30 JJEDLO CCOC(=O)[C@H](c1ccc(Cl)cc1)[N@H+](CC)CCC(=O)Nc1sc2c(c1C#N)CCC2 ZINC001459821108 1067438740 /nfs/dbraw/zinc/43/87/40/1067438740.db2.gz OZHAQPJSJXLMHX-NRFANRHFSA-N 1 2 459.999 4.717 20 30 JJEDLO CCOC(=O)[C@H](c1ccc(Cl)cc1)[N@@H+](CC)CCC(=O)Nc1sc2c(c1C#N)CCC2 ZINC001459821108 1067438744 /nfs/dbraw/zinc/43/87/44/1067438744.db2.gz OZHAQPJSJXLMHX-NRFANRHFSA-N 1 2 459.999 4.717 20 30 JJEDLO C=CCOc1c(Br)cc(C[NH2+]C(C)(C)c2cn(-c3ccccc3)nn2)cc1OC ZINC001461287704 1067818512 /nfs/dbraw/zinc/81/85/12/1067818512.db2.gz WPQOMIQSIGRBAT-UHFFFAOYSA-N 1 2 457.372 4.628 20 30 JJEDLO C=CCOc1c(Br)cc(C[NH2+][C@@H](C)c2ncc(C(=O)OC)s2)cc1OCC ZINC001461591695 1067895966 /nfs/dbraw/zinc/89/59/66/1067895966.db2.gz LOQUAXCWCNLAKE-LBPRGKRZSA-N 1 2 455.374 4.507 20 30 JJEDLO COc1cc(C[N@H+]2C[C@H](C(F)(F)F)C[C@H](C(F)(F)F)C2)cc(OC)c1OCC(F)F ZINC001461883978 1067954226 /nfs/dbraw/zinc/95/42/26/1067954226.db2.gz KHXWVNPXCVQNHM-TXEJJXNPSA-N 1 2 451.354 4.910 20 30 JJEDLO COc1cc(C[N@@H+]2C[C@H](C(F)(F)F)C[C@H](C(F)(F)F)C2)cc(OC)c1OCC(F)F ZINC001461883978 1067954231 /nfs/dbraw/zinc/95/42/31/1067954231.db2.gz KHXWVNPXCVQNHM-TXEJJXNPSA-N 1 2 451.354 4.910 20 30 JJEDLO O=c1c(C[N@@H+]2CCO[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)cccn1C(F)F ZINC001462136170 1068013427 /nfs/dbraw/zinc/01/34/27/1068013427.db2.gz IJDZLFHPDWFFSW-HNNXBMFYSA-N 1 2 456.333 4.855 20 30 JJEDLO O=c1c(C[N@H+]2CCO[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)cccn1C(F)F ZINC001462136170 1068013439 /nfs/dbraw/zinc/01/34/39/1068013439.db2.gz IJDZLFHPDWFFSW-HNNXBMFYSA-N 1 2 456.333 4.855 20 30 JJEDLO N#Cc1ccc(N2CC[NH+](Cc3c[nH]nc3-c3ccc(Br)cc3)CC2)c(Cl)c1 ZINC001462166986 1068020514 /nfs/dbraw/zinc/02/05/14/1068020514.db2.gz OXQHNCNHVQTGJC-UHFFFAOYSA-N 1 2 456.775 4.686 20 30 JJEDLO Cc1cc(Br)cc(C[N@@H+]2CCC[C@@H](Nc3ccc(C#N)cn3)C2)c1OC(F)F ZINC001462593382 1068107590 /nfs/dbraw/zinc/10/75/90/1068107590.db2.gz HYEBBWHQWAXFPC-QGZVFWFLSA-N 1 2 451.315 4.702 20 30 JJEDLO Cc1cc(Br)cc(C[N@H+]2CCC[C@@H](Nc3ccc(C#N)cn3)C2)c1OC(F)F ZINC001462593382 1068107597 /nfs/dbraw/zinc/10/75/97/1068107597.db2.gz HYEBBWHQWAXFPC-QGZVFWFLSA-N 1 2 451.315 4.702 20 30 JJEDLO Cc1cc(Br)cc(C[N@@H+]2CCC[C@H](Nc3ccc(C#N)cn3)C2)c1OC(F)F ZINC001462593380 1068107688 /nfs/dbraw/zinc/10/76/88/1068107688.db2.gz HYEBBWHQWAXFPC-KRWDZBQOSA-N 1 2 451.315 4.702 20 30 JJEDLO Cc1cc(Br)cc(C[N@H+]2CCC[C@H](Nc3ccc(C#N)cn3)C2)c1OC(F)F ZINC001462593380 1068107693 /nfs/dbraw/zinc/10/76/93/1068107693.db2.gz HYEBBWHQWAXFPC-KRWDZBQOSA-N 1 2 451.315 4.702 20 30 JJEDLO N#CCCCn1cc(C(=O)N2CC[NH+](Cc3ccc(C(F)(F)F)cc3)CC2)c2ccccc21 ZINC001463801337 1068530106 /nfs/dbraw/zinc/53/01/06/1068530106.db2.gz BSYMSZJCEAGJNY-UHFFFAOYSA-N 1 2 454.496 4.922 20 30 JJEDLO CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1nc3c(cc1C#N)CCCC3)CC2 ZINC001164659503 719353590 /nfs/dbraw/zinc/35/35/90/719353590.db2.gz PMDZBMPRHCVMOX-UHFFFAOYSA-N 1 2 452.606 4.527 20 30 JJEDLO CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1nc3c(cc1C#N)CCCC3)CC2 ZINC001164659503 719353591 /nfs/dbraw/zinc/35/35/91/719353591.db2.gz PMDZBMPRHCVMOX-UHFFFAOYSA-N 1 2 452.606 4.527 20 30 JJEDLO CC(C)[N@H+](C)Cc1nnc2n1CCCN(C(F)(F)c1cnc(Cl)c(-c3ccc(C#N)cc3)c1)C2 ZINC001165011434 721722418 /nfs/dbraw/zinc/72/24/18/721722418.db2.gz QDSHIZHHCAUOCX-UHFFFAOYSA-N 1 2 485.970 4.661 20 30 JJEDLO CC(C)[N@@H+](C)Cc1nnc2n1CCCN(C(F)(F)c1cnc(Cl)c(-c3ccc(C#N)cc3)c1)C2 ZINC001165011434 721722424 /nfs/dbraw/zinc/72/24/24/721722424.db2.gz QDSHIZHHCAUOCX-UHFFFAOYSA-N 1 2 485.970 4.661 20 30 JJEDLO Cc1cnc2n1CC[N@@H+](C)C21CCN(C(F)(F)c2ccc3nc(Cl)c(C#N)c(Cl)c3c2)CC1 ZINC001164918730 721822152 /nfs/dbraw/zinc/82/21/52/721822152.db2.gz HMHAQXHXLSLIRE-UHFFFAOYSA-N 1 2 491.373 4.904 20 30 JJEDLO Cc1cnc2n1CC[N@H+](C)C21CCN(C(F)(F)c2ccc3nc(Cl)c(C#N)c(Cl)c3c2)CC1 ZINC001164918730 721822154 /nfs/dbraw/zinc/82/21/54/721822154.db2.gz HMHAQXHXLSLIRE-UHFFFAOYSA-N 1 2 491.373 4.904 20 30 JJEDLO CN(C)c1ccc([NH+]2CCC(NC(=O)c3ccc(OCc4ccccc4C#N)cc3)CC2)cc1 ZINC001435290204 1064665643 /nfs/dbraw/zinc/66/56/43/1064665643.db2.gz KHYJBLPSOOOCIR-UHFFFAOYSA-N 1 2 454.574 4.602 20 30 JJEDLO C=CCOc1ccc(/C=C\C(=O)N[C@@H]2CCC[N@H+](Cc3ccc(F)cc3Cl)C2)cc1OC ZINC001443889966 1066381041 /nfs/dbraw/zinc/38/10/41/1066381041.db2.gz NMYPLOLQHJYLLL-HWDCPHDLSA-N 1 2 458.961 4.847 20 30 JJEDLO C=CCOc1ccc(/C=C\C(=O)N[C@@H]2CCC[N@@H+](Cc3ccc(F)cc3Cl)C2)cc1OC ZINC001443889966 1066381055 /nfs/dbraw/zinc/38/10/55/1066381055.db2.gz NMYPLOLQHJYLLL-HWDCPHDLSA-N 1 2 458.961 4.847 20 30 JJEDLO CN(C)c1ccc([NH+]2CCC(NC(=O)c3ccc(Oc4cccc(F)c4C#N)cc3)CC2)cc1 ZINC001456927168 1066723972 /nfs/dbraw/zinc/72/39/72/1066723972.db2.gz WWLBGPMNUWILBT-UHFFFAOYSA-N 1 2 458.537 4.954 20 30 JJEDLO C[NH+]1CCN(c2ccc(Nc3cc(Br)ccc3C#N)cc2Br)CC1 ZINC001458319071 1067028921 /nfs/dbraw/zinc/02/89/21/1067028921.db2.gz BKZNTTUYSMJXEB-UHFFFAOYSA-N 1 2 450.178 4.579 20 30 JJEDLO N#CCOc1ccc(C[N@H+]2CCC[C@@H]2c2nc(Cc3ccc(Br)cc3)no2)cc1 ZINC001459513472 1067342447 /nfs/dbraw/zinc/34/24/47/1067342447.db2.gz IGCGTWZBGDXRLL-HXUWFJFHSA-N 1 2 453.340 4.662 20 30 JJEDLO N#CCOc1ccc(C[N@@H+]2CCC[C@@H]2c2nc(Cc3ccc(Br)cc3)no2)cc1 ZINC001459513472 1067342454 /nfs/dbraw/zinc/34/24/54/1067342454.db2.gz IGCGTWZBGDXRLL-HXUWFJFHSA-N 1 2 453.340 4.662 20 30 JJEDLO CC(C)(C)OC(=O)N[C@@H](CCCCC#N)C(=O)Nc1cccc(-c2[nH+]cc3n2CCCC3)c1 ZINC001459612157 1067363703 /nfs/dbraw/zinc/36/37/03/1067363703.db2.gz COZSJTUPUCQOOK-NRFANRHFSA-N 1 2 451.571 4.802 20 30 JJEDLO O=C(C[N@H+]1CC[C@H](Oc2cccc(F)c2)C1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC001460641056 1067682021 /nfs/dbraw/zinc/68/20/21/1067682021.db2.gz XDIVZJDUUDZXRJ-KRWDZBQOSA-N 1 2 450.354 4.955 20 30 JJEDLO O=C(C[N@@H+]1CC[C@H](Oc2cccc(F)c2)C1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC001460641056 1067682030 /nfs/dbraw/zinc/68/20/30/1067682030.db2.gz XDIVZJDUUDZXRJ-KRWDZBQOSA-N 1 2 450.354 4.955 20 30 JJEDLO O=c1c(C[N@@H+]2CCO[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)cccn1C(F)F ZINC001462136172 1068013336 /nfs/dbraw/zinc/01/33/36/1068013336.db2.gz IJDZLFHPDWFFSW-OAHLLOKOSA-N 1 2 456.333 4.855 20 30 JJEDLO O=c1c(C[N@H+]2CCO[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)cccn1C(F)F ZINC001462136172 1068013350 /nfs/dbraw/zinc/01/33/50/1068013350.db2.gz IJDZLFHPDWFFSW-OAHLLOKOSA-N 1 2 456.333 4.855 20 30 JJEDLO CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1nc(C#N)ccc1NC(=O)C(C)(C)C)CC2 ZINC001164658058 719352456 /nfs/dbraw/zinc/35/24/56/719352456.db2.gz CWOPXCUYXUSFFX-UHFFFAOYSA-N 1 2 497.647 4.633 20 30 JJEDLO CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1nc(C#N)ccc1NC(=O)C(C)(C)C)CC2 ZINC001164658058 719352459 /nfs/dbraw/zinc/35/24/59/719352459.db2.gz CWOPXCUYXUSFFX-UHFFFAOYSA-N 1 2 497.647 4.633 20 30 JJEDLO CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1nc(C#N)c(Cl)cc1Cl)CC2 ZINC001164659947 719355613 /nfs/dbraw/zinc/35/56/13/719355613.db2.gz SVOLAVNFYJKMAK-UHFFFAOYSA-N 1 2 467.404 4.955 20 30 JJEDLO CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1nc(C#N)c(Cl)cc1Cl)CC2 ZINC001164659947 719355615 /nfs/dbraw/zinc/35/56/15/719355615.db2.gz SVOLAVNFYJKMAK-UHFFFAOYSA-N 1 2 467.404 4.955 20 30 JJEDLO N#CCc1ccc(OCc2ccc(N3CCC4(CC3)COCC[N@H+]4Cc3ccc(F)cc3)nc2)cc1 ZINC001164670643 719523442 /nfs/dbraw/zinc/52/34/42/719523442.db2.gz DRHCTJALNOCUPI-UHFFFAOYSA-N 1 2 486.591 4.737 20 30 JJEDLO N#CCc1ccc(OCc2ccc(N3CCC4(CC3)COCC[N@@H+]4Cc3ccc(F)cc3)nc2)cc1 ZINC001164670643 719523462 /nfs/dbraw/zinc/52/34/62/719523462.db2.gz DRHCTJALNOCUPI-UHFFFAOYSA-N 1 2 486.591 4.737 20 30 JJEDLO N#Cc1ccccc1Oc1nc(Cl)ncc1N1CCC2(CC1)COCC[N@H+]2Cc1ccc(F)cc1 ZINC001164678943 719529738 /nfs/dbraw/zinc/52/97/38/719529738.db2.gz OUOCLGWCQKPORE-UHFFFAOYSA-N 1 2 493.970 4.804 20 30 JJEDLO N#Cc1ccccc1Oc1nc(Cl)ncc1N1CCC2(CC1)COCC[N@@H+]2Cc1ccc(F)cc1 ZINC001164678943 719529744 /nfs/dbraw/zinc/52/97/44/719529744.db2.gz OUOCLGWCQKPORE-UHFFFAOYSA-N 1 2 493.970 4.804 20 30 JJEDLO Cc1cnc2n1CC[N@@H+](C)C21CCN(C(F)(F)c2cnc(Cl)c(-c3cccc(C#N)c3)c2)CC1 ZINC001164919960 721822302 /nfs/dbraw/zinc/82/23/02/721822302.db2.gz ZOEOPRZRMKOSFP-UHFFFAOYSA-N 1 2 482.966 4.765 20 30 JJEDLO Cc1cnc2n1CC[N@H+](C)C21CCN(C(F)(F)c2cnc(Cl)c(-c3cccc(C#N)c3)c2)CC1 ZINC001164919960 721822303 /nfs/dbraw/zinc/82/23/03/721822303.db2.gz ZOEOPRZRMKOSFP-UHFFFAOYSA-N 1 2 482.966 4.765 20 30 JJEDLO C[C@@H](Oc1ccc(F)cc1)c1nnc(N2CCC[C@](C)(C#N)C2)n1CCCNc1cccc[nH+]1 ZINC001360746697 1065788698 /nfs/dbraw/zinc/78/86/98/1065788698.db2.gz YBIMQBLMBIKCDZ-KBMIEXCESA-N 1 2 463.561 4.584 20 30 JJEDLO Cc1cc(C)cc(OCc2nnc(N(C)C[C@H](C)C#N)n2Cc2ccc(N3CCC(C)CC3)[nH+]c2)c1 ZINC001361018052 1066207264 /nfs/dbraw/zinc/20/72/64/1066207264.db2.gz HUQPAOXWTOBQAO-HSZRJFAPSA-N 1 2 487.652 4.749 20 30 JJEDLO Cc1cc(OCc2cccc(C#N)c2)ccc1NC(=O)c1ccc([N+](=O)[O-])c(-n2cc[nH+]c2)c1 ZINC001361275153 1066632237 /nfs/dbraw/zinc/63/22/37/1066632237.db2.gz RZOFFNKBEYQCAP-UHFFFAOYSA-N 1 2 453.458 4.792 20 30 JJEDLO Cc1cn2c([nH+]1)[C@H](Cn1c(-c3ccc(Cl)nc3)nnc1N(CCC#N)CCC(C)C)CCC2 ZINC001492629339 1066700705 /nfs/dbraw/zinc/70/07/05/1066700705.db2.gz ZTJSUECBFSCUOM-FQEVSTJZSA-N 1 2 467.021 4.842 20 30 JJEDLO COC(=O)[C@@H](c1ccc(C#N)cc1)N1CC[NH+]([C@@H](c2ccccc2)c2ccccc2Cl)CC1 ZINC001459413770 1067317072 /nfs/dbraw/zinc/31/70/72/1067317072.db2.gz FJJDUQNMXZOWQS-IZZNHLLZSA-N 1 2 459.977 4.833 20 30 JJEDLO N#Cc1ccc(C[N@@H+](CC(=O)NCCc2nc3ccccc3s2)Cc2cccc(F)c2)cc1 ZINC001459676253 1067380735 /nfs/dbraw/zinc/38/07/35/1067380735.db2.gz LERKUYSFSJMDGH-UHFFFAOYSA-N 1 2 458.562 4.668 20 30 JJEDLO N#Cc1ccc(C[N@H+](CC(=O)NCCc2nc3ccccc3s2)Cc2cccc(F)c2)cc1 ZINC001459676253 1067380746 /nfs/dbraw/zinc/38/07/46/1067380746.db2.gz LERKUYSFSJMDGH-UHFFFAOYSA-N 1 2 458.562 4.668 20 30 JJEDLO N#Cc1ccc(Cl)cc1NC(=O)C[N@@H+]1CCC[C@H](Cc2nc(C3CCCCCC3)no2)C1 ZINC001459782028 1067419060 /nfs/dbraw/zinc/41/90/60/1067419060.db2.gz VUFFBLVTDUDCCG-QGZVFWFLSA-N 1 2 455.990 4.926 20 30 JJEDLO N#Cc1ccc(Cl)cc1NC(=O)C[N@H+]1CCC[C@H](Cc2nc(C3CCCCCC3)no2)C1 ZINC001459782028 1067419066 /nfs/dbraw/zinc/41/90/66/1067419066.db2.gz VUFFBLVTDUDCCG-QGZVFWFLSA-N 1 2 455.990 4.926 20 30 JJEDLO C[C@H]([NH2+][C@@H](CO)c1cccc(Cl)c1Cl)C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC001460468202 1067639578 /nfs/dbraw/zinc/63/95/78/1067639578.db2.gz CEZUQMWLXRXNNG-SJCJKPOMSA-N 1 2 452.407 4.846 20 30 JJEDLO CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1ccc(C3(C#N)CCC3)cn1)CC2 ZINC001164664607 719349949 /nfs/dbraw/zinc/34/99/49/719349949.db2.gz ZVTPXKDRTLTUFP-UHFFFAOYSA-N 1 2 452.606 4.722 20 30 JJEDLO CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1ccc(C3(C#N)CCC3)cn1)CC2 ZINC001164664607 719349953 /nfs/dbraw/zinc/34/99/53/719349953.db2.gz ZVTPXKDRTLTUFP-UHFFFAOYSA-N 1 2 452.606 4.722 20 30 JJEDLO CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1nc(Cl)c(Cl)cc1C#N)CC2 ZINC001164664070 719350160 /nfs/dbraw/zinc/35/01/60/719350160.db2.gz QBEPDQVASUIAPP-UHFFFAOYSA-N 1 2 467.404 4.955 20 30 JJEDLO CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1nc(Cl)c(Cl)cc1C#N)CC2 ZINC001164664070 719350162 /nfs/dbraw/zinc/35/01/62/719350162.db2.gz QBEPDQVASUIAPP-UHFFFAOYSA-N 1 2 467.404 4.955 20 30 JJEDLO CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1nc(-c3ccncc3)ccc1C#N)CC2 ZINC001164658582 719353379 /nfs/dbraw/zinc/35/33/79/719353379.db2.gz JONKZNWLFJTWLP-UHFFFAOYSA-N 1 2 475.600 4.710 20 30 JJEDLO CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1nc(-c3ccncc3)ccc1C#N)CC2 ZINC001164658582 719353383 /nfs/dbraw/zinc/35/33/83/719353383.db2.gz JONKZNWLFJTWLP-UHFFFAOYSA-N 1 2 475.600 4.710 20 30 JJEDLO CC(C)[N@H+](C)Cc1nnc2n1CCCN(C(F)(F)c1ccc3nc(Cl)c(C#N)c(Cl)c3c1)C2 ZINC001165011802 721721790 /nfs/dbraw/zinc/72/17/90/721721790.db2.gz VEYKDHNDROTATE-UHFFFAOYSA-N 1 2 494.377 4.800 20 30 JJEDLO CC(C)[N@@H+](C)Cc1nnc2n1CCCN(C(F)(F)c1ccc3nc(Cl)c(C#N)c(Cl)c3c1)C2 ZINC001165011802 721721792 /nfs/dbraw/zinc/72/17/92/721721792.db2.gz VEYKDHNDROTATE-UHFFFAOYSA-N 1 2 494.377 4.800 20 30 JJEDLO N#CC[C@H](C(=O)N1CC[NH+](CCOC(c2ccccc2)c2ccccc2)CC1)c1ccccc1 ZINC001435633960 1064895698 /nfs/dbraw/zinc/89/56/98/1064895698.db2.gz XLOIAZCUDILSAA-MHZLTWQESA-N 1 2 453.586 4.634 20 30 JJEDLO C[C@@]1(C#N)CCCN(c2nnc(-c3ccc(F)cc3Br)n2CCCNc2cccc[nH+]2)C1 ZINC001360783761 1065896610 /nfs/dbraw/zinc/89/66/10/1065896610.db2.gz RISJFGOADWAMOC-QHCPKHFHSA-N 1 2 498.404 4.874 20 30 JJEDLO C=CCOc1ccc(/C=C\C(=O)N[C@H]2CCC[N@H+](Cc3ccc(F)cc3Cl)C2)cc1OC ZINC001443889971 1066380897 /nfs/dbraw/zinc/38/08/97/1066380897.db2.gz NMYPLOLQHJYLLL-OQFUBPRESA-N 1 2 458.961 4.847 20 30 JJEDLO C=CCOc1ccc(/C=C\C(=O)N[C@H]2CCC[N@@H+](Cc3ccc(F)cc3Cl)C2)cc1OC ZINC001443889971 1066380915 /nfs/dbraw/zinc/38/09/15/1066380915.db2.gz NMYPLOLQHJYLLL-OQFUBPRESA-N 1 2 458.961 4.847 20 30 JJEDLO C=CCOc1ccc(/C=C/C(=O)N[C@@H]2CCC[N@H+](Cc3ccc(F)cc3Cl)C2)cc1OC ZINC001443889961 1066381468 /nfs/dbraw/zinc/38/14/68/1066381468.db2.gz NMYPLOLQHJYLLL-FTUXVVSKSA-N 1 2 458.961 4.847 20 30 JJEDLO C=CCOc1ccc(/C=C/C(=O)N[C@@H]2CCC[N@@H+](Cc3ccc(F)cc3Cl)C2)cc1OC ZINC001443889961 1066381478 /nfs/dbraw/zinc/38/14/78/1066381478.db2.gz NMYPLOLQHJYLLL-FTUXVVSKSA-N 1 2 458.961 4.847 20 30 JJEDLO Cc1ccc(-c2nnc(N(C)[C@@H](C)CC#N)n2CCc2cn3ccccc3[nH+]2)cc1Br ZINC001361171714 1066487938 /nfs/dbraw/zinc/48/79/38/1066487938.db2.gz WDWFWOURWMQIGX-KRWDZBQOSA-N 1 2 478.398 4.645 20 30 JJEDLO Cc1cn2c([nH+]1)[C@@H](Cn1c(COc3ccc(C#N)cc3)nnc1N(CC(C)C)C(C)C)CCC2 ZINC001492628663 1066699995 /nfs/dbraw/zinc/69/99/95/1066699995.db2.gz JXKVMABOPZGZPY-JOCHJYFZSA-N 1 2 461.614 4.682 20 30 JJEDLO N#Cc1cccc(-c2cc(C(=O)NC3CC[NH+](Cc4cc(Cl)cc(Cl)c4)CC3)on2)c1 ZINC001458255638 1067013992 /nfs/dbraw/zinc/01/39/92/1067013992.db2.gz HGNKZIYGMONRFK-UHFFFAOYSA-N 1 2 455.345 4.914 20 30 JJEDLO C=CC[N@@H+](CC(=O)Nc1sc2c(c1C(=O)OCC)CC[C@H](C)C2)Cc1ccc(OC)cc1 ZINC001459347201 1067299440 /nfs/dbraw/zinc/29/94/40/1067299440.db2.gz YLWSKLRSDTZKBZ-KRWDZBQOSA-N 1 2 456.608 4.685 20 30 JJEDLO C=CC[N@H+](CC(=O)Nc1sc2c(c1C(=O)OCC)CC[C@H](C)C2)Cc1ccc(OC)cc1 ZINC001459347201 1067299453 /nfs/dbraw/zinc/29/94/53/1067299453.db2.gz YLWSKLRSDTZKBZ-KRWDZBQOSA-N 1 2 456.608 4.685 20 30 JJEDLO CCC(C)(C)[C@H]1CCc2c(C#N)c(NC(=O)C[N@H+](C)Cc3ccc(O)c(OC)c3)sc2C1 ZINC001459454676 1067327381 /nfs/dbraw/zinc/32/73/81/1067327381.db2.gz GELITYPIXJIJTO-KRWDZBQOSA-N 1 2 455.624 4.946 20 30 JJEDLO CCC(C)(C)[C@H]1CCc2c(C#N)c(NC(=O)C[N@@H+](C)Cc3ccc(O)c(OC)c3)sc2C1 ZINC001459454676 1067327395 /nfs/dbraw/zinc/32/73/95/1067327395.db2.gz GELITYPIXJIJTO-KRWDZBQOSA-N 1 2 455.624 4.946 20 30 JJEDLO CCOC(=O)[C@@H](c1ccc(Cl)cc1)[N@H+](CC)CCC(=O)Nc1sc2c(c1C#N)CCC2 ZINC001459821110 1067438778 /nfs/dbraw/zinc/43/87/78/1067438778.db2.gz OZHAQPJSJXLMHX-OAQYLSRUSA-N 1 2 459.999 4.717 20 30 JJEDLO CCOC(=O)[C@@H](c1ccc(Cl)cc1)[N@@H+](CC)CCC(=O)Nc1sc2c(c1C#N)CCC2 ZINC001459821110 1067438785 /nfs/dbraw/zinc/43/87/85/1067438785.db2.gz OZHAQPJSJXLMHX-OAQYLSRUSA-N 1 2 459.999 4.717 20 30 JJEDLO COc1cc(C[N@@H+]2CCN(C(=O)OC(C)(C)C)[C@@H](C)C2)ccc1OCc1cccc(C#N)c1 ZINC001459980081 1067514291 /nfs/dbraw/zinc/51/42/91/1067514291.db2.gz MCRXAWYMQITDKX-IBGZPJMESA-N 1 2 451.567 4.587 20 30 JJEDLO COc1cc(C[N@H+]2CCN(C(=O)OC(C)(C)C)[C@@H](C)C2)ccc1OCc1cccc(C#N)c1 ZINC001459980081 1067514298 /nfs/dbraw/zinc/51/42/98/1067514298.db2.gz MCRXAWYMQITDKX-IBGZPJMESA-N 1 2 451.567 4.587 20 30 JJEDLO O[C@@H](Cc1ccc(F)cc1)C[N@@H+]1CCO[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1 ZINC001460006709 1067524281 /nfs/dbraw/zinc/52/42/81/1067524281.db2.gz YOYFDJINRLLRGB-OALUTQOASA-N 1 2 451.382 4.840 20 30 JJEDLO O[C@@H](Cc1ccc(F)cc1)C[N@H+]1CCO[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1 ZINC001460006709 1067524289 /nfs/dbraw/zinc/52/42/89/1067524289.db2.gz YOYFDJINRLLRGB-OALUTQOASA-N 1 2 451.382 4.840 20 30 JJEDLO Cc1c(C)n(C2CCCCC2)c(NC(=O)C[NH+]2CCC(Oc3ccc(C#N)cc3)CC2)c1C#N ZINC001460051075 1067539387 /nfs/dbraw/zinc/53/93/87/1067539387.db2.gz ZBDXRRUGUDFWRL-UHFFFAOYSA-N 1 2 459.594 4.835 20 30 JJEDLO Cc1c(C)n(-c2ccccc2)c(NC(=O)C[N@H+]2CC[C@@H](C)C[C@H]2CNC(=O)OC(C)(C)C)c1C#N ZINC001460463824 1067638526 /nfs/dbraw/zinc/63/85/26/1067638526.db2.gz XAHJKCSBUWFMRG-GCJKJVERSA-N 1 2 479.625 4.530 20 30 JJEDLO Cc1c(C)n(-c2ccccc2)c(NC(=O)C[N@@H+]2CC[C@@H](C)C[C@H]2CNC(=O)OC(C)(C)C)c1C#N ZINC001460463824 1067638528 /nfs/dbraw/zinc/63/85/28/1067638528.db2.gz XAHJKCSBUWFMRG-GCJKJVERSA-N 1 2 479.625 4.530 20 30 JJEDLO C[C@@H]([NH2+][C@H](CO)c1cccc(Cl)c1Cl)C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC001460468204 1067639471 /nfs/dbraw/zinc/63/94/71/1067639471.db2.gz CEZUQMWLXRXNNG-SJKOYZFVSA-N 1 2 452.407 4.846 20 30 JJEDLO C[C@H]([NH2+][C@H](CO)c1cccc(Cl)c1Cl)C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC001460468206 1067639516 /nfs/dbraw/zinc/63/95/16/1067639516.db2.gz CEZUQMWLXRXNNG-YVEFUNNKSA-N 1 2 452.407 4.846 20 30 JJEDLO Cc1cc(N2CCN(C(=O)c3ccc(Oc4cccc(F)c4C#N)cc3)CC2)nc(C(C)C)[nH+]1 ZINC001463771188 1068519874 /nfs/dbraw/zinc/51/98/74/1068519874.db2.gz JEZYEPJLKSFJMP-UHFFFAOYSA-N 1 2 459.525 4.674 20 30 JJEDLO CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1cc(C#N)c3cc([N+](=O)[O-])ccc3n1)CC2 ZINC001164663935 719355904 /nfs/dbraw/zinc/35/59/04/719355904.db2.gz JIGPAJNIBLIKPV-UHFFFAOYSA-N 1 2 493.571 4.709 20 30 JJEDLO CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1cc(C#N)c3cc([N+](=O)[O-])ccc3n1)CC2 ZINC001164663935 719355907 /nfs/dbraw/zinc/35/59/07/719355907.db2.gz JIGPAJNIBLIKPV-UHFFFAOYSA-N 1 2 493.571 4.709 20 30 JJEDLO N#Cc1ccc(-c2ccc(F)cc2)nc1N1CCC2(CC1)COCC[N@H+]2Cc1ccc(F)cc1 ZINC001164673114 719494052 /nfs/dbraw/zinc/49/40/52/719494052.db2.gz OBBPJFRTZHLVQL-UHFFFAOYSA-N 1 2 460.528 4.770 20 30 JJEDLO N#Cc1ccc(-c2ccc(F)cc2)nc1N1CCC2(CC1)COCC[N@@H+]2Cc1ccc(F)cc1 ZINC001164673114 719494060 /nfs/dbraw/zinc/49/40/60/719494060.db2.gz OBBPJFRTZHLVQL-UHFFFAOYSA-N 1 2 460.528 4.770 20 30 JJEDLO Cc1cnc2n1CC[N@@H+](C)C21CCN(C(F)(F)c2cnc(Cl)c(-c3ccc(C#N)cc3)c2)CC1 ZINC001164918501 721822172 /nfs/dbraw/zinc/82/21/72/721822172.db2.gz FEZQDUHJVNAMLY-UHFFFAOYSA-N 1 2 482.966 4.765 20 30 JJEDLO Cc1cnc2n1CC[N@H+](C)C21CCN(C(F)(F)c2cnc(Cl)c(-c3ccc(C#N)cc3)c2)CC1 ZINC001164918501 721822174 /nfs/dbraw/zinc/82/21/74/721822174.db2.gz FEZQDUHJVNAMLY-UHFFFAOYSA-N 1 2 482.966 4.765 20 30 JJEDLO C[C@@H](Oc1ccc(F)cc1)c1nnc(N2CCC[C@@](C)(C#N)C2)n1CCCNc1cccc[nH+]1 ZINC001360746695 1065788633 /nfs/dbraw/zinc/78/86/33/1065788633.db2.gz YBIMQBLMBIKCDZ-CLOONOSVSA-N 1 2 463.561 4.584 20 30 JJEDLO C[C@H](Oc1ccc(F)cc1)c1nnc(N2CCC[C@](C)(C#N)C2)n1CCCNc1cccc[nH+]1 ZINC001360746698 1065788672 /nfs/dbraw/zinc/78/86/72/1065788672.db2.gz YBIMQBLMBIKCDZ-UQBPGWFLSA-N 1 2 463.561 4.584 20 30 JJEDLO C[C@@H](Oc1cccc(Cl)c1)c1nnc(N2CCC(C)(C#N)CC2)n1Cc1ccc(N(C)C)[nH+]c1 ZINC001360755799 1065811042 /nfs/dbraw/zinc/81/10/42/1065811042.db2.gz JNAMQWDUHBBRBV-GOSISDBHSA-N 1 2 480.016 4.711 20 30 JJEDLO Cc1cc(Cl)cc(C)c1O[C@H](C)c1nnc(N(C)C[C@@H](C)C#N)n1Cc1ccc(N(C)C)[nH+]c1 ZINC001360986351 1066151441 /nfs/dbraw/zinc/15/14/41/1066151441.db2.gz BHQHMNOMSZWNFI-QFBILLFUSA-N 1 2 482.032 4.794 20 30 JJEDLO Cc1cc(C)cc(OCc2nnc(N(C)C[C@@H](C)C#N)n2Cc2ccc(N3CCC(C)CC3)[nH+]c2)c1 ZINC001361018053 1066207499 /nfs/dbraw/zinc/20/74/99/1066207499.db2.gz HUQPAOXWTOBQAO-QHCPKHFHSA-N 1 2 487.652 4.749 20 30 JJEDLO Cc1c(C)n(C2CCCCC2)c(NC(=O)C[N@@H+]2CCCN(c3ccccc3C#N)CC2)c1C#N ZINC001459440546 1067325461 /nfs/dbraw/zinc/32/54/61/1067325461.db2.gz USCMOYCBIQWUNX-UHFFFAOYSA-N 1 2 458.610 4.504 20 30 JJEDLO Cc1c(C)n(C2CCCCC2)c(NC(=O)C[N@H+]2CCCN(c3ccccc3C#N)CC2)c1C#N ZINC001459440546 1067325470 /nfs/dbraw/zinc/32/54/70/1067325470.db2.gz USCMOYCBIQWUNX-UHFFFAOYSA-N 1 2 458.610 4.504 20 30 JJEDLO C[C@H](c1ccc(Cl)cc1)[NH+]1CCN(CC(=O)Nc2sc3c(c2C#N)CCCCC3)CC1 ZINC001459558241 1067350917 /nfs/dbraw/zinc/35/09/17/1067350917.db2.gz HUVVZEHIOQBQNO-QGZVFWFLSA-N 1 2 457.043 4.859 20 30 JJEDLO COc1ccc([C@H](NC(=O)C[N@H+](Cc2ccc(C#N)cc2)Cc2cccc(F)c2)C2CC2)cc1 ZINC001459678499 1067381592 /nfs/dbraw/zinc/38/15/92/1067381592.db2.gz YLTIZHQOGFIZAR-MUUNZHRXSA-N 1 2 457.549 4.976 20 30 JJEDLO COc1ccc([C@H](NC(=O)C[N@@H+](Cc2ccc(C#N)cc2)Cc2cccc(F)c2)C2CC2)cc1 ZINC001459678499 1067381601 /nfs/dbraw/zinc/38/16/01/1067381601.db2.gz YLTIZHQOGFIZAR-MUUNZHRXSA-N 1 2 457.549 4.976 20 30 JJEDLO Cc1c(C)n(Cc2ccc(F)cc2)c(NC(=O)C[N@@H+]2CCC[C@@H](CC(F)(F)F)C2)c1C#N ZINC001460265718 1067593956 /nfs/dbraw/zinc/59/39/56/1067593956.db2.gz INGBKBLREUFRSM-SFHVURJKSA-N 1 2 450.480 4.767 20 30 JJEDLO Cc1c(C)n(Cc2ccc(F)cc2)c(NC(=O)C[N@H+]2CCC[C@@H](CC(F)(F)F)C2)c1C#N ZINC001460265718 1067593964 /nfs/dbraw/zinc/59/39/64/1067593964.db2.gz INGBKBLREUFRSM-SFHVURJKSA-N 1 2 450.480 4.767 20 30 JJEDLO N#Cc1ccc(N2CC[NH+](Cc3cccc(OCC(F)(F)F)c3Br)CC2)cc1 ZINC001460634272 1067680244 /nfs/dbraw/zinc/68/02/44/1067680244.db2.gz BZTRUKJVKBOPTM-UHFFFAOYSA-N 1 2 454.290 4.584 20 30 JJEDLO C#CC[N@@H+](Cc1c2ccccc2[nH]c1C(=O)OC)[C@@H]1CCOc2ccc(Br)cc21 ZINC001461986258 1067975539 /nfs/dbraw/zinc/97/55/39/1067975539.db2.gz JWQXJAGEPYAVBQ-HXUWFJFHSA-N 1 2 453.336 4.676 20 30 JJEDLO C#CC[N@H+](Cc1c2ccccc2[nH]c1C(=O)OC)[C@@H]1CCOc2ccc(Br)cc21 ZINC001461986258 1067975543 /nfs/dbraw/zinc/97/55/43/1067975543.db2.gz JWQXJAGEPYAVBQ-HXUWFJFHSA-N 1 2 453.336 4.676 20 30 JJEDLO CC(C)[N@H+](C)Cc1nnc2n1CCCN(C(F)(F)c1cnc(Cl)c(-c3cccc(C#N)c3)c1)C2 ZINC001165010054 721722079 /nfs/dbraw/zinc/72/20/79/721722079.db2.gz FGOFEYFCIHFDDA-UHFFFAOYSA-N 1 2 485.970 4.661 20 30 JJEDLO CC(C)[N@@H+](C)Cc1nnc2n1CCCN(C(F)(F)c1cnc(Cl)c(-c3cccc(C#N)c3)c1)C2 ZINC001165010054 721722082 /nfs/dbraw/zinc/72/20/82/721722082.db2.gz FGOFEYFCIHFDDA-UHFFFAOYSA-N 1 2 485.970 4.661 20 30 JJEDLO N#Cc1cccc(-c2cc(C(F)(F)N3CC[NH+](CCc4ccccn4)CC3)cnc2Cl)c1 ZINC001165055592 722020827 /nfs/dbraw/zinc/02/08/27/722020827.db2.gz BCNBLJIOZKBQKM-UHFFFAOYSA-N 1 2 453.924 4.578 20 30 JJEDLO N#Cc1c(Cl)nc2ccc(C(F)(F)N3CC[NH+](CCc4ccccn4)CC3)cc2c1Cl ZINC001165055915 722021120 /nfs/dbraw/zinc/02/11/20/722021120.db2.gz HNIPQZRQKNMDRJ-UHFFFAOYSA-N 1 2 462.331 4.718 20 30 JJEDLO CC(C)CN(C)c1nnc(COc2ccc(C#N)cc2)n1Cc1ccc(N2CCCCCC2)[nH+]c1 ZINC001359982893 1064758743 /nfs/dbraw/zinc/75/87/43/1064758743.db2.gz NMZCIGZOEOLANW-UHFFFAOYSA-N 1 2 473.625 4.645 20 30 JJEDLO C=CCn1c(SCC(=O)Nc2ccc(-c3[nH]cc[nH+]3)cc2)nnc1-c1ccc(Cl)cc1 ZINC001442525255 1066132573 /nfs/dbraw/zinc/13/25/73/1066132573.db2.gz RXPKGHFJPMCISJ-UHFFFAOYSA-N 1 2 450.955 4.905 20 30 JJEDLO Cc1cc(Cl)cc(C)c1O[C@H](C)c1nnc(N(C)C[C@H](C)C#N)n1Cc1ccc(N(C)C)[nH+]c1 ZINC001360986352 1066151424 /nfs/dbraw/zinc/15/14/24/1066151424.db2.gz BHQHMNOMSZWNFI-VQIMIIECSA-N 1 2 482.032 4.794 20 30 JJEDLO Cc1cn2c([nH+]1)[C@@H](Cn1c(Cc3ccc(F)cc3)nnc1N(CCC#N)CCC(C)C)CCC2 ZINC001492628315 1066699351 /nfs/dbraw/zinc/69/93/51/1066699351.db2.gz CXVNEAHBKYQXAR-JOCHJYFZSA-N 1 2 463.605 4.857 20 30 JJEDLO N#Cc1ccc(C2=CCN(C(=O)[C@@H](c3ccc(Br)cc3)[NH+]3CCCC3)CC2)cc1 ZINC001458476926 1067072088 /nfs/dbraw/zinc/07/20/88/1067072088.db2.gz JJQAZJNBRGYBAU-HSZRJFAPSA-N 1 2 450.380 4.774 20 30 JJEDLO C=CCOc1ccc(Br)cc1NC(=O)c1cccc(CNc2cc[nH+]c(C)n2)c1 ZINC001451187734 1067152832 /nfs/dbraw/zinc/15/28/32/1067152832.db2.gz YQRCBDQMWHKLRX-UHFFFAOYSA-N 1 2 453.340 4.977 20 30 JJEDLO COC(=O)[C@H](c1ccc(C#N)cc1)N1CC[NH+]([C@H](c2ccccc2)c2ccccc2Cl)CC1 ZINC001459413766 1067317182 /nfs/dbraw/zinc/31/71/82/1067317182.db2.gz FJJDUQNMXZOWQS-FTJBHMTQSA-N 1 2 459.977 4.833 20 30 JJEDLO C#CC[N@@H+](Cc1ccc(OCC(F)(F)F)nc1)[C@@H]1CCOc2ccc(Br)cc21 ZINC001459505168 1067340072 /nfs/dbraw/zinc/34/00/72/1067340072.db2.gz BOZYGJMQLBXZOD-QGZVFWFLSA-N 1 2 455.274 4.744 20 30 JJEDLO C#CC[N@H+](Cc1ccc(OCC(F)(F)F)nc1)[C@@H]1CCOc2ccc(Br)cc21 ZINC001459505168 1067340085 /nfs/dbraw/zinc/34/00/85/1067340085.db2.gz BOZYGJMQLBXZOD-QGZVFWFLSA-N 1 2 455.274 4.744 20 30 JJEDLO N#C[C@@H](c1ccc(Br)cc1)N1CC[NH+](Cc2ccc(-c3ncco3)cc2F)CC1 ZINC001459893742 1067476654 /nfs/dbraw/zinc/47/66/54/1067476654.db2.gz AGXVOSLXIWCRPF-NRFANRHFSA-N 1 2 455.331 4.626 20 30 JJEDLO N#C[C@@H](c1ccc(Br)cc1)N1CC[NH+](Cc2cc(-c3ccc(F)cc3)no2)CC1 ZINC001459896162 1067477750 /nfs/dbraw/zinc/47/77/50/1067477750.db2.gz KULXNBFVZXDEGT-QFIPXVFZSA-N 1 2 455.331 4.626 20 30 JJEDLO FC(F)(F)c1ccc(C#CCN(CCn2cc[nH+]c2)Cc2ccc(Br)o2)cc1 ZINC001460084521 1067550182 /nfs/dbraw/zinc/55/01/82/1067550182.db2.gz CIOVOYBJFHUYSB-UHFFFAOYSA-N 1 2 452.274 4.811 20 30 JJEDLO CC(C)(C)OC(=O)N[C@@H]1C[N@H+](Cc2ccc(C#N)cc2Br)C[C@H]1c1ccccc1F ZINC001460239171 1067588279 /nfs/dbraw/zinc/58/82/79/1067588279.db2.gz HWZZPYLNRCOGQQ-GHTZIAJQSA-N 1 2 474.374 4.953 20 30 JJEDLO CC(C)(C)OC(=O)N[C@@H]1C[N@@H+](Cc2ccc(C#N)cc2Br)C[C@H]1c1ccccc1F ZINC001460239171 1067588284 /nfs/dbraw/zinc/58/82/84/1067588284.db2.gz HWZZPYLNRCOGQQ-GHTZIAJQSA-N 1 2 474.374 4.953 20 30 JJEDLO O=C(C[N@H+]1C[C@H]2[C@@H](C1)C(F)(F)C(F)(F)C(F)(F)C2(F)F)Nc1cccc2ccccc21 ZINC001460877953 1067741015 /nfs/dbraw/zinc/74/10/15/1067741015.db2.gz QOLQBXGQUGBXJW-OKILXGFUSA-N 1 2 452.345 4.881 20 30 JJEDLO O=C(C[N@@H+]1C[C@H]2[C@@H](C1)C(F)(F)C(F)(F)C(F)(F)C2(F)F)Nc1cccc2ccccc21 ZINC001460877953 1067741023 /nfs/dbraw/zinc/74/10/23/1067741023.db2.gz QOLQBXGQUGBXJW-OKILXGFUSA-N 1 2 452.345 4.881 20 30 JJEDLO Cc1cccc(C[N@@H+]2CCO[C@@H](CNC(=O)c3ccc(Oc4ccc(C#N)cc4C)cc3)C2)c1 ZINC001462234694 1068035239 /nfs/dbraw/zinc/03/52/39/1068035239.db2.gz OIZFTPGZLUYSPG-SANMLTNESA-N 1 2 455.558 4.598 20 30 JJEDLO Cc1cccc(C[N@H+]2CCO[C@@H](CNC(=O)c3ccc(Oc4ccc(C#N)cc4C)cc3)C2)c1 ZINC001462234694 1068035255 /nfs/dbraw/zinc/03/52/55/1068035255.db2.gz OIZFTPGZLUYSPG-SANMLTNESA-N 1 2 455.558 4.598 20 30 JJEDLO N#Cc1ccc(Oc2nc(Cl)ncc2N2CCC3(CC2)COCC[N@H+]3Cc2ccc(F)cc2)cc1 ZINC001164679126 719531450 /nfs/dbraw/zinc/53/14/50/719531450.db2.gz TYPKZEMHBVSIEE-UHFFFAOYSA-N 1 2 493.970 4.804 20 30 JJEDLO N#Cc1ccc(Oc2nc(Cl)ncc2N2CCC3(CC2)COCC[N@@H+]3Cc2ccc(F)cc2)cc1 ZINC001164679126 719531458 /nfs/dbraw/zinc/53/14/58/719531458.db2.gz TYPKZEMHBVSIEE-UHFFFAOYSA-N 1 2 493.970 4.804 20 30 JJEDLO N#Cc1cccc(-c2cc(C(F)(F)N3CCc4onc(Cn5cc[nH+]c5)c4C3)cnc2Cl)c1 ZINC001164676760 719568192 /nfs/dbraw/zinc/56/81/92/719568192.db2.gz MXDVRSZYXNGBNB-UHFFFAOYSA-N 1 2 466.879 4.614 20 30 JJEDLO COC(=O)[C@@]1(C)C[C@H]([NH+]2CCOCC2)CCN1c1nc(-c2ccccc2)c(-c2ccccc2)cc1C#N ZINC001164700264 719878756 /nfs/dbraw/zinc/87/87/56/719878756.db2.gz IWHLDEGYXNLRNB-FYBSXPHGSA-N 1 2 496.611 4.520 20 30 JJEDLO CC(=O)NC[C@H]1c2[nH+]cn(C(C)C)c2CCN1C(F)(F)c1cnc(Cl)c(-c2cccc(C#N)c2)c1 ZINC001164722404 720318681 /nfs/dbraw/zinc/31/86/81/720318681.db2.gz KYJXJAPIIPTJDF-QFIPXVFZSA-N 1 2 498.965 4.836 20 30 JJEDLO CC(C)[N@H+](C)Cc1nnc2n1CCCN(c1ncc(C#N)c3sc(-c4ccccc4)cc31)C2 ZINC001165010231 721705701 /nfs/dbraw/zinc/70/57/01/721705701.db2.gz FTJTWDBUPWDARK-UHFFFAOYSA-N 1 2 457.607 4.677 20 30 JJEDLO CC(C)[N@@H+](C)Cc1nnc2n1CCCN(c1ncc(C#N)c3sc(-c4ccccc4)cc31)C2 ZINC001165010231 721705705 /nfs/dbraw/zinc/70/57/05/721705705.db2.gz FTJTWDBUPWDARK-UHFFFAOYSA-N 1 2 457.607 4.677 20 30 JJEDLO Cc1c[nH+]c2n1CCN(C)C21CCN(c2ncc(C#N)c3sc(-c4ccccc4)cc32)CC1 ZINC001164916867 721816261 /nfs/dbraw/zinc/81/62/61/721816261.db2.gz JXFHVZUBBNTNAY-UHFFFAOYSA-N 1 2 454.603 4.781 20 30 JJEDLO C[C@]1(C#N)CCCN(c2nnc(-c3ccc(F)cc3Br)n2CCCNc2cccc[nH+]2)C1 ZINC001360783760 1065896735 /nfs/dbraw/zinc/89/67/35/1065896735.db2.gz RISJFGOADWAMOC-HSZRJFAPSA-N 1 2 498.404 4.874 20 30 JJEDLO Cc1cccc(O[C@@H](C)c2nnc(N3CCC(CC#N)CC3)n2Cc2ccc(N(C)C)[nH+]c2)c1C ZINC001360874554 1066014423 /nfs/dbraw/zinc/01/44/23/1066014423.db2.gz RDAJPUQBPLUMFD-NRFANRHFSA-N 1 2 473.625 4.674 20 30 JJEDLO Cc1ccc(C(C)C)c(OCc2nnc(N3CCC(C#N)CC3)n2Cc2ccc(N(C)C)[nH+]c2)c1 ZINC001361125773 1066379710 /nfs/dbraw/zinc/37/97/10/1066379710.db2.gz DAAAEGNDTIRXES-UHFFFAOYSA-N 1 2 473.625 4.538 20 30 JJEDLO C=CCOc1ccc(C(=O)N(CC)C2CCN(c3cc(C)[nH+]c(C(C)C)n3)CC2)cc1OC ZINC001444489602 1066466852 /nfs/dbraw/zinc/46/68/52/1066466852.db2.gz ZPPZTFBEYLAAQZ-UHFFFAOYSA-N 1 2 452.599 4.613 20 30 JJEDLO Cc1cc(Br)cn2cc(CCNc3ccc(C#N)c(Br)c3F)[nH+]c12 ZINC001458311637 1067026939 /nfs/dbraw/zinc/02/69/39/1067026939.db2.gz STCKVZWKWUSCOF-UHFFFAOYSA-N 1 2 452.125 4.833 20 30 JJEDLO COC(=O)c1cccc(CN2CC[NH+]([C@H](c3ccccc3)c3ccccc3Cl)CC2)c1C#N ZINC001459421145 1067320249 /nfs/dbraw/zinc/32/02/49/1067320249.db2.gz UIRYDJJJPYOGBJ-AREMUKBSSA-N 1 2 459.977 4.905 20 30 JJEDLO CCC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=O)C[N@H+](C)Cc3ccc(O)c(OC)c3)sc2C1 ZINC001459454677 1067327352 /nfs/dbraw/zinc/32/73/52/1067327352.db2.gz GELITYPIXJIJTO-QGZVFWFLSA-N 1 2 455.624 4.946 20 30 JJEDLO CCC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=O)C[N@@H+](C)Cc3ccc(O)c(OC)c3)sc2C1 ZINC001459454677 1067327362 /nfs/dbraw/zinc/32/73/62/1067327362.db2.gz GELITYPIXJIJTO-QGZVFWFLSA-N 1 2 455.624 4.946 20 30 JJEDLO N#CCOc1ccc(C[N@H+]2CCC[C@H]2c2nc(Cc3ccc(Br)cc3)no2)cc1 ZINC001459513466 1067342038 /nfs/dbraw/zinc/34/20/38/1067342038.db2.gz IGCGTWZBGDXRLL-FQEVSTJZSA-N 1 2 453.340 4.662 20 30 JJEDLO N#CCOc1ccc(C[N@@H+]2CCC[C@H]2c2nc(Cc3ccc(Br)cc3)no2)cc1 ZINC001459513466 1067342051 /nfs/dbraw/zinc/34/20/51/1067342051.db2.gz IGCGTWZBGDXRLL-FQEVSTJZSA-N 1 2 453.340 4.662 20 30 JJEDLO O[C@@H](Cc1ccc(F)cc1)C[N@@H+]1CCO[C@@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1 ZINC001460006712 1067524217 /nfs/dbraw/zinc/52/42/17/1067524217.db2.gz YOYFDJINRLLRGB-RBUKOAKNSA-N 1 2 451.382 4.840 20 30 JJEDLO O[C@@H](Cc1ccc(F)cc1)C[N@H+]1CCO[C@@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1 ZINC001460006712 1067524222 /nfs/dbraw/zinc/52/42/22/1067524222.db2.gz YOYFDJINRLLRGB-RBUKOAKNSA-N 1 2 451.382 4.840 20 30 JJEDLO Cc1cc(N(CCC#N)C(=O)C[N@H+]2CC[C@@H](C)C[C@H]2CNC(=O)OC(C)(C)C)ccc1Cl ZINC001460463540 1067638631 /nfs/dbraw/zinc/63/86/31/1067638631.db2.gz VXYMJCZBAFTWPI-XLIONFOSSA-N 1 2 463.022 4.520 20 30 JJEDLO Cc1cc(N(CCC#N)C(=O)C[N@@H+]2CC[C@@H](C)C[C@H]2CNC(=O)OC(C)(C)C)ccc1Cl ZINC001460463540 1067638636 /nfs/dbraw/zinc/63/86/36/1067638636.db2.gz VXYMJCZBAFTWPI-XLIONFOSSA-N 1 2 463.022 4.520 20 30 JJEDLO C[C@H](CC#N)Sc1ccccc1NC(=O)C[NH+]1CCC(Cc2nc3c(s2)CCC3)CC1 ZINC001460885867 1067742730 /nfs/dbraw/zinc/74/27/30/1067742730.db2.gz JTHSTQIFWJKKJI-QGZVFWFLSA-N 1 2 454.665 4.919 20 30 JJEDLO N#Cc1ccc(N2CCC[C@H]([NH2+]Cc3csc(COc4ccc(Cl)cc4)n3)C2=O)cc1 ZINC001461435778 1067856288 /nfs/dbraw/zinc/85/62/88/1067856288.db2.gz YYVXLMYMBNZKPZ-NRFANRHFSA-N 1 2 452.967 4.532 20 30 JJEDLO C#CC[N@@H+](Cc1c2ccccc2[nH]c1C(=O)OC)[C@H]1CCOc2ccc(Br)cc21 ZINC001461986255 1067975350 /nfs/dbraw/zinc/97/53/50/1067975350.db2.gz JWQXJAGEPYAVBQ-FQEVSTJZSA-N 1 2 453.336 4.676 20 30 JJEDLO C#CC[N@H+](Cc1c2ccccc2[nH]c1C(=O)OC)[C@H]1CCOc2ccc(Br)cc21 ZINC001461986255 1067975356 /nfs/dbraw/zinc/97/53/56/1067975356.db2.gz JWQXJAGEPYAVBQ-FQEVSTJZSA-N 1 2 453.336 4.676 20 30 JJEDLO N#Cc1cccc(C(=O)NC[C@H](c2c(F)cccc2Cl)[NH+]2CCCC2)c1Br ZINC001464134141 1068628569 /nfs/dbraw/zinc/62/85/69/1068628569.db2.gz ZUKOMBHGVRSJIO-QGZVFWFLSA-N 1 2 450.739 4.680 20 30 JJEDLO CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1ncc3c(c1C#N)CCCC3)CC2 ZINC001164665013 719355858 /nfs/dbraw/zinc/35/58/58/719355858.db2.gz UHAZFEFJZKLHIW-UHFFFAOYSA-N 1 2 452.606 4.527 20 30 JJEDLO CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1ncc3c(c1C#N)CCCC3)CC2 ZINC001164665013 719355861 /nfs/dbraw/zinc/35/58/61/719355861.db2.gz UHAZFEFJZKLHIW-UHFFFAOYSA-N 1 2 452.606 4.527 20 30 JJEDLO Cc1ccc(-c2nnc(N(C)C[C@@H](C)C#N)n2CCc2cn3ccccc3[nH+]2)cc1Br ZINC001361175595 1066493411 /nfs/dbraw/zinc/49/34/11/1066493411.db2.gz RXBYQLOIJOKORP-INIZCTEOSA-N 1 2 478.398 4.502 20 30 JJEDLO Cc1cn2c([nH+]1)[C@H](Cn1c([C@H](C)Oc3cccc(C)c3C)nnc1N(C)[C@H](C)CC#N)CCC2 ZINC001492628470 1066699399 /nfs/dbraw/zinc/69/93/99/1066699399.db2.gz GIKTYDRGJDYPQK-HJNYFJLDSA-N 1 2 461.614 4.856 20 30 JJEDLO CC(=O)N1CCCCC[C@@H]1C1CC[NH+](CC(=O)Nc2ccccc2S[C@@H](C)CC#N)CC1 ZINC001459450932 1067326529 /nfs/dbraw/zinc/32/65/29/1067326529.db2.gz SZRIXDSIWKFHPV-WMZHIEFXSA-N 1 2 456.656 4.522 20 30 JJEDLO Cc1cc(C)cc(N(CCC#N)C(=O)[C@@H](C)N2CC[NH+]([C@H](C)c3ccc(Cl)cc3)CC2)c1 ZINC001459554334 1067349892 /nfs/dbraw/zinc/34/98/92/1067349892.db2.gz AXYACQPWDRZOBV-FGZHOGPDSA-N 1 2 453.030 4.971 20 30 JJEDLO C[C@@H](c1ccc(Cl)cc1)[NH+]1CCN(CC(=O)Nc2sc3c(c2C#N)CCCCC3)CC1 ZINC001459558239 1067350698 /nfs/dbraw/zinc/35/06/98/1067350698.db2.gz HUVVZEHIOQBQNO-KRWDZBQOSA-N 1 2 457.043 4.859 20 30 JJEDLO N#Cc1ccc(Cl)cc1NC(=O)C[N@@H+]1CCC[C@@H](Cc2nc(C3CCCCCC3)no2)C1 ZINC001459782021 1067419000 /nfs/dbraw/zinc/41/90/00/1067419000.db2.gz VUFFBLVTDUDCCG-KRWDZBQOSA-N 1 2 455.990 4.926 20 30 JJEDLO N#Cc1ccc(Cl)cc1NC(=O)C[N@H+]1CCC[C@@H](Cc2nc(C3CCCCCC3)no2)C1 ZINC001459782021 1067419006 /nfs/dbraw/zinc/41/90/06/1067419006.db2.gz VUFFBLVTDUDCCG-KRWDZBQOSA-N 1 2 455.990 4.926 20 30 JJEDLO Cc1cnc(C2CC[NH+](CC(=O)Nc3c(C#N)c(C)c(C)n3-c3cccc(F)c3)CC2)s1 ZINC001459949261 1067503502 /nfs/dbraw/zinc/50/35/02/1067503502.db2.gz GANZPCINBBTMBV-UHFFFAOYSA-N 1 2 451.571 4.688 20 30 JJEDLO COc1cc(C[N@@H+]2CCN(C(=O)OC(C)(C)C)[C@H](C)C2)ccc1OCc1cccc(C#N)c1 ZINC001459952857 1067505341 /nfs/dbraw/zinc/50/53/41/1067505341.db2.gz MCRXAWYMQITDKX-LJQANCHMSA-N 1 2 451.567 4.587 20 30 JJEDLO COc1cc(C[N@H+]2CCN(C(=O)OC(C)(C)C)[C@H](C)C2)ccc1OCc1cccc(C#N)c1 ZINC001459952857 1067505350 /nfs/dbraw/zinc/50/53/50/1067505350.db2.gz MCRXAWYMQITDKX-LJQANCHMSA-N 1 2 451.567 4.587 20 30 JJEDLO C[C@@H]([NH2+][C@@H](CO)c1cccc(Cl)c1Cl)C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC001460468200 1067639565 /nfs/dbraw/zinc/63/95/65/1067639565.db2.gz CEZUQMWLXRXNNG-PXAZEXFGSA-N 1 2 452.407 4.846 20 30 JJEDLO O=C(C[N@H+]1CC[C@@H](Oc2cccc(F)c2)C1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC001460641059 1067682164 /nfs/dbraw/zinc/68/21/64/1067682164.db2.gz XDIVZJDUUDZXRJ-QGZVFWFLSA-N 1 2 450.354 4.955 20 30 JJEDLO O=C(C[N@@H+]1CC[C@@H](Oc2cccc(F)c2)C1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC001460641059 1067682168 /nfs/dbraw/zinc/68/21/68/1067682168.db2.gz XDIVZJDUUDZXRJ-QGZVFWFLSA-N 1 2 450.354 4.955 20 30 JJEDLO O=C(C[NH+]1C[C@H]2[C@H](C1)C(F)(F)C(F)(F)C(F)(F)C2(F)F)Nc1cccc2ccccc21 ZINC001460877941 1067740901 /nfs/dbraw/zinc/74/09/01/1067740901.db2.gz QOLQBXGQUGBXJW-KBPBESRZSA-N 1 2 452.345 4.881 20 30 JJEDLO O=C(c1cc(F)c(C(F)(F)F)cc1F)N1CC[NH+](Cc2ccc(C(F)(F)F)cc2)CC1 ZINC001463801316 1068530327 /nfs/dbraw/zinc/53/03/27/1068530327.db2.gz BKZTWEAFZOYMCJ-UHFFFAOYSA-N 1 2 452.345 4.960 20 30 JJEDLO CSc1nc(-c2ccccc2)nc(N2CCC3(CC2)COCC[N@@H+]3Cc2ccc(F)cc2)c1C#N ZINC001164671596 719515468 /nfs/dbraw/zinc/51/54/68/719515468.db2.gz GJUDVDBFPDEXJV-UHFFFAOYSA-N 1 2 489.620 4.748 20 30 JJEDLO CSc1nc(-c2ccccc2)nc(N2CCC3(CC2)COCC[N@H+]3Cc2ccc(F)cc2)c1C#N ZINC001164671596 719515481 /nfs/dbraw/zinc/51/54/81/719515481.db2.gz GJUDVDBFPDEXJV-UHFFFAOYSA-N 1 2 489.620 4.748 20 30 JJEDLO CC(=O)NC[C@@H]1c2[nH+]cn(C(C)C)c2CCN1C(F)(F)c1cnc(Cl)c(-c2ccc(C#N)cc2)c1 ZINC001164722311 720318588 /nfs/dbraw/zinc/31/85/88/720318588.db2.gz KFRPGWPHWLXVJI-JOCHJYFZSA-N 1 2 498.965 4.836 20 30 JJEDLO CC(=O)NC[C@H]1c2[nH+]cn(C(C)C)c2CCN1C(F)(F)c1cnc(Cl)c(-c2ccc(C#N)cc2)c1 ZINC001164722316 720318784 /nfs/dbraw/zinc/31/87/84/720318784.db2.gz KFRPGWPHWLXVJI-QFIPXVFZSA-N 1 2 498.965 4.836 20 30 JJEDLO C[C@H](Oc1ccc(F)cc1)c1nnc(N2CCC[C@@](C)(C#N)C2)n1CCCNc1cccc[nH+]1 ZINC001360746696 1065788498 /nfs/dbraw/zinc/78/84/98/1065788498.db2.gz YBIMQBLMBIKCDZ-DFBJGRDBSA-N 1 2 463.561 4.584 20 30 JJEDLO Cc1cccc(O[C@H](C)c2nnc(N3CCC(CC#N)CC3)n2Cc2ccc(N(C)C)[nH+]c2)c1C ZINC001360874555 1066014525 /nfs/dbraw/zinc/01/45/25/1066014525.db2.gz RDAJPUQBPLUMFD-OAQYLSRUSA-N 1 2 473.625 4.674 20 30 JJEDLO Cc1cn2c([nH+]1)[C@H](Cn1c([C@H](C)Oc3cccc(C)c3C)nnc1N(C)[C@@H](C)CC#N)CCC2 ZINC001492628468 1066699112 /nfs/dbraw/zinc/69/91/12/1066699112.db2.gz GIKTYDRGJDYPQK-BVSLBCMMSA-N 1 2 461.614 4.856 20 30 JJEDLO N#CC[C@H](CC(=O)N(CCn1cc[nH+]c1)Cc1ccccc1Br)c1ccccc1 ZINC001449378485 1067005698 /nfs/dbraw/zinc/00/56/98/1067005698.db2.gz YDFOJOCJOOIEML-HXUWFJFHSA-N 1 2 451.368 4.762 20 30 JJEDLO Cc1cc(C)cc(N(CCC#N)C(=O)[C@H](C)N2CC[NH+]([C@@H](C)c3ccc(Cl)cc3)CC2)c1 ZINC001459554338 1067349791 /nfs/dbraw/zinc/34/97/91/1067349791.db2.gz AXYACQPWDRZOBV-VXKWHMMOSA-N 1 2 453.030 4.971 20 30 JJEDLO Cc1c(C)n(-c2cccc(F)c2)c(NC(=O)C[NH+]2CCC(N(C)c3ccccc3)CC2)c1C#N ZINC001459625961 1067367138 /nfs/dbraw/zinc/36/71/38/1067367138.db2.gz LQLDSTHFFLQZAX-UHFFFAOYSA-N 1 2 459.569 4.644 20 30 JJEDLO Cc1ccc(C)c(Sc2ccc(NC(=O)C[N@@H+]3CC[C@H](Oc4ccc(C#N)cn4)C3)cc2)c1 ZINC001460173569 1067570633 /nfs/dbraw/zinc/57/06/33/1067570633.db2.gz SJPFDRIMLFGKHO-QFIPXVFZSA-N 1 2 458.587 4.813 20 30 JJEDLO Cc1ccc(C)c(Sc2ccc(NC(=O)C[N@H+]3CC[C@H](Oc4ccc(C#N)cn4)C3)cc2)c1 ZINC001460173569 1067570638 /nfs/dbraw/zinc/57/06/38/1067570638.db2.gz SJPFDRIMLFGKHO-QFIPXVFZSA-N 1 2 458.587 4.813 20 30 JJEDLO C#C[C@H]([NH2+]Cc1ccc(OCc2ccc(C(=O)OC)o2)c(OC)c1)c1ccc(Cl)cc1F ZINC001462225746 1068032791 /nfs/dbraw/zinc/03/27/91/1068032791.db2.gz NNFSINPIHZWZBU-FQEVSTJZSA-N 1 2 457.885 4.910 20 30 JJEDLO N#Cc1c(Cl)c2ccccc2nc1N1CCC2(CC1)COCC[N@H+]2Cc1ccc(F)cc1 ZINC001164671750 719522136 /nfs/dbraw/zinc/52/21/36/719522136.db2.gz JLLJZZCIUZHHPJ-UHFFFAOYSA-N 1 2 450.945 4.770 20 30 JJEDLO N#Cc1c(Cl)c2ccccc2nc1N1CCC2(CC1)COCC[N@@H+]2Cc1ccc(F)cc1 ZINC001164671750 719522143 /nfs/dbraw/zinc/52/21/43/719522143.db2.gz JLLJZZCIUZHHPJ-UHFFFAOYSA-N 1 2 450.945 4.770 20 30 JJEDLO N#Cc1cccc(Oc2nc(Cl)ncc2N2CCC3(CC2)COCC[N@H+]3Cc2ccc(F)cc2)c1 ZINC001164679211 719530436 /nfs/dbraw/zinc/53/04/36/719530436.db2.gz VLLIXKJMHOVCPX-UHFFFAOYSA-N 1 2 493.970 4.804 20 30 JJEDLO N#Cc1cccc(Oc2nc(Cl)ncc2N2CCC3(CC2)COCC[N@@H+]3Cc2ccc(F)cc2)c1 ZINC001164679211 719530446 /nfs/dbraw/zinc/53/04/46/719530446.db2.gz VLLIXKJMHOVCPX-UHFFFAOYSA-N 1 2 493.970 4.804 20 30 JJEDLO CC(C)CCN(CCC#N)c1nnc(-c2cccc(C#N)c2)n1Cc1ccc(N2CCCC2)[nH+]c1 ZINC001359927007 1064662036 /nfs/dbraw/zinc/66/20/36/1064662036.db2.gz KOCQNFCWHUZEHX-UHFFFAOYSA-N 1 2 468.609 4.626 20 30 JJEDLO C[C@H](CC#N)N(C)c1nnc([C@@H](C)Oc2ccccc2F)n1Cc1ccc(N2CCCCC2)[nH+]c1 ZINC001360763165 1065842580 /nfs/dbraw/zinc/84/25/80/1065842580.db2.gz RFHMVENISIHAQR-WOJBJXKFSA-N 1 2 477.588 4.729 20 30 JJEDLO C[C@@H](Cc1ccc(C#N)cc1)C(=O)N1CC[NH+](Cc2cccc(OCc3ccccc3)c2)CC1 ZINC001454597736 1066307499 /nfs/dbraw/zinc/30/74/99/1066307499.db2.gz AQHRKAZHBSMFRO-QHCPKHFHSA-N 1 2 453.586 4.660 20 30 JJEDLO N#Cc1cc(NC(=O)c2cccc(NC(=O)CCn3cc[nH+]c3)c2)ccc1Oc1ccccc1 ZINC001459319903 1067293977 /nfs/dbraw/zinc/29/39/77/1067293977.db2.gz QSMGMSDUHRKMSA-UHFFFAOYSA-N 1 2 451.486 4.828 20 30 JJEDLO N#Cc1cccc(S(=O)(=O)CC[N@@H+](Cc2ccccc2OC(F)(F)F)C2CCCC2)c1 ZINC001459464836 1067331591 /nfs/dbraw/zinc/33/15/91/1067331591.db2.gz IMKIKMSLQVBAIP-UHFFFAOYSA-N 1 2 452.498 4.675 20 30 JJEDLO N#Cc1cccc(S(=O)(=O)CC[N@H+](Cc2ccccc2OC(F)(F)F)C2CCCC2)c1 ZINC001459464836 1067331604 /nfs/dbraw/zinc/33/16/04/1067331604.db2.gz IMKIKMSLQVBAIP-UHFFFAOYSA-N 1 2 452.498 4.675 20 30 JJEDLO COc1ccc([C@@H](NC(=O)C[N@H+](Cc2ccc(C#N)cc2)Cc2cccc(F)c2)C2CC2)cc1 ZINC001459678501 1067381517 /nfs/dbraw/zinc/38/15/17/1067381517.db2.gz YLTIZHQOGFIZAR-NDEPHWFRSA-N 1 2 457.549 4.976 20 30 JJEDLO COc1ccc([C@@H](NC(=O)C[N@@H+](Cc2ccc(C#N)cc2)Cc2cccc(F)c2)C2CC2)cc1 ZINC001459678501 1067381524 /nfs/dbraw/zinc/38/15/24/1067381524.db2.gz YLTIZHQOGFIZAR-NDEPHWFRSA-N 1 2 457.549 4.976 20 30 JJEDLO C[C@@H](C#N)CSc1ccccc1NC(=O)C[N@H+](C)Cc1ccc(Br)c(F)c1 ZINC001459938609 1067499650 /nfs/dbraw/zinc/49/96/50/1067499650.db2.gz DCEQYXSVBPZQJM-AWEZNQCLSA-N 1 2 450.377 4.910 20 30 JJEDLO C[C@@H](C#N)CSc1ccccc1NC(=O)C[N@@H+](C)Cc1ccc(Br)c(F)c1 ZINC001459938609 1067499654 /nfs/dbraw/zinc/49/96/54/1067499654.db2.gz DCEQYXSVBPZQJM-AWEZNQCLSA-N 1 2 450.377 4.910 20 30 JJEDLO N#Cc1ccc(-c2cc(C(F)(F)N3CCc4onc(Cn5cc[nH+]c5)c4C3)cnc2Cl)cc1 ZINC001164676532 719568051 /nfs/dbraw/zinc/56/80/51/719568051.db2.gz HGRSRDZITULPMJ-UHFFFAOYSA-N 1 2 466.879 4.614 20 30 JJEDLO COC(=O)[C@]1(C)C[C@@H]([NH+]2CCOCC2)CCN1c1nc(-c2ccccc2)c(-c2ccccc2)cc1C#N ZINC001164700265 719878523 /nfs/dbraw/zinc/87/85/23/719878523.db2.gz IWHLDEGYXNLRNB-QCDSWUKFSA-N 1 2 496.611 4.520 20 30 JJEDLO CC(C)CCCn1c(-c2cccc(C#N)c2)nnc1N(C)C[C@H](c1cccs1)[NH+]1CCOCC1 ZINC001359904138 1064618734 /nfs/dbraw/zinc/61/87/34/1064618734.db2.gz KGIYWMTXJPFEQL-HSZRJFAPSA-N 1 2 478.666 4.824 20 30 JJEDLO Cc1ccc(-c2nnc(N(C)C[C@H](C)C#N)n2CCc2cn3ccccc3[nH+]2)cc1Br ZINC001361175596 1066493394 /nfs/dbraw/zinc/49/33/94/1066493394.db2.gz RXBYQLOIJOKORP-MRXNPFEDSA-N 1 2 478.398 4.502 20 30 JJEDLO Cc1cn2c([nH+]1)[C@H](Cn1c(COc3ccc(C#N)cc3)nnc1N(CC(C)C)C(C)C)CCC2 ZINC001492628664 1066700295 /nfs/dbraw/zinc/70/02/95/1066700295.db2.gz JXKVMABOPZGZPY-QFIPXVFZSA-N 1 2 461.614 4.682 20 30 JJEDLO C=CC[N@@H+](CC(=O)Nc1sc2c(c1C(=O)OCC)CC[C@@H](C)C2)Cc1ccc(OC)cc1 ZINC001459347206 1067299702 /nfs/dbraw/zinc/29/97/02/1067299702.db2.gz YLWSKLRSDTZKBZ-QGZVFWFLSA-N 1 2 456.608 4.685 20 30 JJEDLO C=CC[N@H+](CC(=O)Nc1sc2c(c1C(=O)OCC)CC[C@@H](C)C2)Cc1ccc(OC)cc1 ZINC001459347206 1067299710 /nfs/dbraw/zinc/29/97/10/1067299710.db2.gz YLWSKLRSDTZKBZ-QGZVFWFLSA-N 1 2 456.608 4.685 20 30 JJEDLO CC(=O)N1CCCCC[C@H]1C1CC[NH+](CC(=O)Nc2ccccc2S[C@H](C)CC#N)CC1 ZINC001459450946 1067326359 /nfs/dbraw/zinc/32/63/59/1067326359.db2.gz SZRIXDSIWKFHPV-XXBNENTESA-N 1 2 456.656 4.522 20 30 JJEDLO N#C[C@H](c1ccc(Br)cc1)N1CC[NH+](Cc2ccc(-c3ncco3)cc2F)CC1 ZINC001459893745 1067476688 /nfs/dbraw/zinc/47/66/88/1067476688.db2.gz AGXVOSLXIWCRPF-OAQYLSRUSA-N 1 2 455.331 4.626 20 30 JJEDLO Cc1c(C)n(-c2ccc(F)cc2)c(NC(=O)C[NH2+][C@@H](COCC(C)C)c2ccco2)c1C#N ZINC001459924136 1067493889 /nfs/dbraw/zinc/49/38/89/1067493889.db2.gz JCMUQJPSEHTXOV-QFIPXVFZSA-N 1 2 452.530 4.640 20 30 JJEDLO C[C@H](C#N)CSc1ccccc1NC(=O)C[N@H+](C)Cc1ccc(Br)c(F)c1 ZINC001459938632 1067499603 /nfs/dbraw/zinc/49/96/03/1067499603.db2.gz DCEQYXSVBPZQJM-CQSZACIVSA-N 1 2 450.377 4.910 20 30 JJEDLO C[C@H](C#N)CSc1ccccc1NC(=O)C[N@@H+](C)Cc1ccc(Br)c(F)c1 ZINC001459938632 1067499605 /nfs/dbraw/zinc/49/96/05/1067499605.db2.gz DCEQYXSVBPZQJM-CQSZACIVSA-N 1 2 450.377 4.910 20 30 JJEDLO N#Cc1ccc(OC2CC[NH+](CC(=O)Nc3ccc(N4CCCCCC4)cc3)CC2)c(F)c1 ZINC001460075101 1067547337 /nfs/dbraw/zinc/54/73/37/1067547337.db2.gz UZCWGTYTFHUQJT-UHFFFAOYSA-N 1 2 450.558 4.560 20 30 JJEDLO CC(C)(C)OC(=O)N[C@@H]1C[N@H+](Cc2cc(C#N)ccc2Br)C[C@H]1c1ccccc1F ZINC001460241475 1067589180 /nfs/dbraw/zinc/58/91/80/1067589180.db2.gz PUAKZYGPQPULPU-GHTZIAJQSA-N 1 2 474.374 4.953 20 30 JJEDLO CC(C)(C)OC(=O)N[C@@H]1C[N@@H+](Cc2cc(C#N)ccc2Br)C[C@H]1c1ccccc1F ZINC001460241475 1067589187 /nfs/dbraw/zinc/58/91/87/1067589187.db2.gz PUAKZYGPQPULPU-GHTZIAJQSA-N 1 2 474.374 4.953 20 30 JJEDLO COc1ccc(C[N@H+](C)CC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccccc2)cc1Cl ZINC001460259896 1067592935 /nfs/dbraw/zinc/59/29/35/1067592935.db2.gz ROKVZDMUEKNHMO-UHFFFAOYSA-N 1 2 450.970 4.757 20 30 JJEDLO COc1ccc(C[N@@H+](C)CC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccccc2)cc1Cl ZINC001460259896 1067592939 /nfs/dbraw/zinc/59/29/39/1067592939.db2.gz ROKVZDMUEKNHMO-UHFFFAOYSA-N 1 2 450.970 4.757 20 30 JJEDLO CC[C@H]1c2ccc(OC)c(OC)c2CC[N@H+]1CC(=O)N(CCC#N)c1ccc(Cl)c(C)c1 ZINC001460332585 1067609853 /nfs/dbraw/zinc/60/98/53/1067609853.db2.gz AZDPIWCAWJRPSQ-QFIPXVFZSA-N 1 2 455.986 4.922 20 30 JJEDLO CC[C@H]1c2ccc(OC)c(OC)c2CC[N@@H+]1CC(=O)N(CCC#N)c1ccc(Cl)c(C)c1 ZINC001460332585 1067609858 /nfs/dbraw/zinc/60/98/58/1067609858.db2.gz AZDPIWCAWJRPSQ-QFIPXVFZSA-N 1 2 455.986 4.922 20 30 JJEDLO O=C(C[NH+]1C[C@@H]2[C@@H](C1)C(F)(F)C(F)(F)C(F)(F)C2(F)F)Nc1cccc2ccccc21 ZINC001460877961 1067741004 /nfs/dbraw/zinc/74/10/04/1067741004.db2.gz QOLQBXGQUGBXJW-ZIAGYGMSSA-N 1 2 452.345 4.881 20 30 JJEDLO CC(C)N(Cc1cccs1)c1nnc(-c2ccc(C#N)cc2)n1Cc1ccc(N(C)C)[nH+]c1 ZINC001360123238 1065013918 /nfs/dbraw/zinc/01/39/18/1065013918.db2.gz XTMLDPDVHAQKRG-UHFFFAOYSA-N 1 2 457.607 4.803 20 30 JJEDLO Cc1ccc(C[N@@H+]2CCO[C@H](CNC(=O)c3ccccc3Sc3ccccc3C#N)C2)cc1 ZINC001438578453 1065733481 /nfs/dbraw/zinc/73/34/81/1065733481.db2.gz PNLOUXUZMYSZFQ-HSZRJFAPSA-N 1 2 457.599 4.649 20 30 JJEDLO Cc1ccc(C[N@H+]2CCO[C@H](CNC(=O)c3ccccc3Sc3ccccc3C#N)C2)cc1 ZINC001438578453 1065733496 /nfs/dbraw/zinc/73/34/96/1065733496.db2.gz PNLOUXUZMYSZFQ-HSZRJFAPSA-N 1 2 457.599 4.649 20 30 JJEDLO C[C@H](CC#N)N(C)c1nnc([C@H](C)Oc2ccccc2F)n1Cc1ccc(N2CCCCC2)[nH+]c1 ZINC001360763163 1065842548 /nfs/dbraw/zinc/84/25/48/1065842548.db2.gz RFHMVENISIHAQR-UXHICEINSA-N 1 2 477.588 4.729 20 30 JJEDLO C[C@@H](CC#N)N(C)c1nnc([C@H](C)Oc2ccccc2F)n1Cc1ccc(N2CCCCC2)[nH+]c1 ZINC001360763162 1065842839 /nfs/dbraw/zinc/84/28/39/1065842839.db2.gz RFHMVENISIHAQR-PMACEKPBSA-N 1 2 477.588 4.729 20 30 JJEDLO COc1cccc([C@@H](C)[NH+]2CCN(C(=O)c3cccc(COc4cccc(C#N)c4)c3)CC2)c1 ZINC001443726193 1066358176 /nfs/dbraw/zinc/35/81/76/1066358176.db2.gz FGHTUNYDXLKKME-OAQYLSRUSA-N 1 2 455.558 4.665 20 30 JJEDLO C=CCOc1ccc(/C=C/C(=O)N[C@H]2CCC[N@H+](Cc3ccc(F)cc3Cl)C2)cc1OC ZINC001443889955 1066381523 /nfs/dbraw/zinc/38/15/23/1066381523.db2.gz NMYPLOLQHJYLLL-AKERNLMBSA-N 1 2 458.961 4.847 20 30 JJEDLO C=CCOc1ccc(/C=C/C(=O)N[C@H]2CCC[N@@H+](Cc3ccc(F)cc3Cl)C2)cc1OC ZINC001443889955 1066381533 /nfs/dbraw/zinc/38/15/33/1066381533.db2.gz NMYPLOLQHJYLLL-AKERNLMBSA-N 1 2 458.961 4.847 20 30 JJEDLO CCN(CC1CCN(c2cccc[nH+]2)CC1)C(=O)c1ccc(OCc2ccccc2C#N)cc1 ZINC001361161478 1066467878 /nfs/dbraw/zinc/46/78/78/1066467878.db2.gz ODBCGPDSXKPVNE-UHFFFAOYSA-N 1 2 454.574 4.911 20 30 JJEDLO Cc1cn2c([nH+]1)[C@@H](Cn1c(-c3ccc(Cl)nc3)nnc1N(CCC#N)CCC(C)C)CCC2 ZINC001492629340 1066700927 /nfs/dbraw/zinc/70/09/27/1066700927.db2.gz ZTJSUECBFSCUOM-HXUWFJFHSA-N 1 2 467.021 4.842 20 30 JJEDLO C#CC[N@@H+](Cc1ccc(OCC(F)(F)F)nc1)[C@H]1CCOc2ccc(Br)cc21 ZINC001459505166 1067340147 /nfs/dbraw/zinc/34/01/47/1067340147.db2.gz BOZYGJMQLBXZOD-KRWDZBQOSA-N 1 2 455.274 4.744 20 30 JJEDLO C#CC[N@H+](Cc1ccc(OCC(F)(F)F)nc1)[C@H]1CCOc2ccc(Br)cc21 ZINC001459505166 1067340160 /nfs/dbraw/zinc/34/01/60/1067340160.db2.gz BOZYGJMQLBXZOD-KRWDZBQOSA-N 1 2 455.274 4.744 20 30 JJEDLO Cc1c(C)n(-c2ccccc2)c(NC(=O)C[N@@H+]2CCC[C@@H]2CC(=O)c2ccc(F)cc2)c1C#N ZINC001459790955 1067423892 /nfs/dbraw/zinc/42/38/92/1067423892.db2.gz OABAMDZVKKBENW-HSZRJFAPSA-N 1 2 458.537 4.781 20 30 JJEDLO Cc1c(C)n(-c2ccccc2)c(NC(=O)C[N@H+]2CCC[C@@H]2CC(=O)c2ccc(F)cc2)c1C#N ZINC001459790955 1067423899 /nfs/dbraw/zinc/42/38/99/1067423899.db2.gz OABAMDZVKKBENW-HSZRJFAPSA-N 1 2 458.537 4.781 20 30 JJEDLO Cc1c(C)n(-c2ccc(F)cc2)c(NC(=O)C[NH2+][C@H](COCC(C)C)c2ccco2)c1C#N ZINC001459924135 1067493786 /nfs/dbraw/zinc/49/37/86/1067493786.db2.gz JCMUQJPSEHTXOV-JOCHJYFZSA-N 1 2 452.530 4.640 20 30 JJEDLO C[C@@H](CC#N)Sc1ccccc1NC(=O)C[NH+]1CCC(Cc2nc3c(s2)CCC3)CC1 ZINC001460885859 1067742751 /nfs/dbraw/zinc/74/27/51/1067742751.db2.gz JTHSTQIFWJKKJI-KRWDZBQOSA-N 1 2 454.665 4.919 20 30 JJEDLO C=CCOc1c(Br)cc(C[NH2+][C@H](C)c2ncc(C(=O)OC)s2)cc1OCC ZINC001461591694 1067895988 /nfs/dbraw/zinc/89/59/88/1067895988.db2.gz LOQUAXCWCNLAKE-GFCCVEGCSA-N 1 2 455.374 4.507 20 30 JJEDLO C#C[C@@H]([NH2+]Cc1ccc(OCc2ccc(C(=O)OC)o2)c(OC)c1)c1ccc(Cl)cc1F ZINC001462225749 1068032865 /nfs/dbraw/zinc/03/28/65/1068032865.db2.gz NNFSINPIHZWZBU-HXUWFJFHSA-N 1 2 457.885 4.910 20 30 JJEDLO CC(=O)NC[C@@H]1c2[nH+]cn(C(C)C)c2CCN1C(F)(F)c1cnc(Cl)c(-c2cccc(C#N)c2)c1 ZINC001164722402 720318380 /nfs/dbraw/zinc/31/83/80/720318380.db2.gz KYJXJAPIIPTJDF-JOCHJYFZSA-N 1 2 498.965 4.836 20 30 JJEDLO CC(C)CCCn1c(-c2cccc(C#N)c2)nnc1N(C)C[C@@H](c1cccs1)[NH+]1CCOCC1 ZINC001359904139 1064618677 /nfs/dbraw/zinc/61/86/77/1064618677.db2.gz KGIYWMTXJPFEQL-QHCPKHFHSA-N 1 2 478.666 4.824 20 30 JJEDLO COc1cccc([C@H](C)[NH+]2CCN(C(=O)c3cccc(COc4cccc(C#N)c4)c3)CC2)c1 ZINC001443726189 1066358082 /nfs/dbraw/zinc/35/80/82/1066358082.db2.gz FGHTUNYDXLKKME-NRFANRHFSA-N 1 2 455.558 4.665 20 30 JJEDLO Cc1cn2c([nH+]1)[C@H](Cn1c([C@@H](C)Oc3cccc(C)c3C)nnc1N(C)[C@@H](C)CC#N)CCC2 ZINC001492628471 1066700198 /nfs/dbraw/zinc/70/01/98/1066700198.db2.gz GIKTYDRGJDYPQK-NNWRFLSQSA-N 1 2 461.614 4.856 20 30 JJEDLO CCc1ccc(C#CC(=O)N2CC[NH+](CCOC(c3ccccc3)c3ccccc3)CC2)cc1 ZINC001546011648 1066984607 /nfs/dbraw/zinc/98/46/07/1066984607.db2.gz NTSCUDHCEHYSLY-UHFFFAOYSA-N 1 2 452.598 4.551 20 30 JJEDLO CC(C)c1ccc(C[NH+]2CCN(C(=O)c3cccc(CNc4ncccc4C#N)c3)CC2)cc1 ZINC001450519316 1067085684 /nfs/dbraw/zinc/08/56/84/1067085684.db2.gz CSFNSYKCOATESZ-UHFFFAOYSA-N 1 2 453.590 4.647 20 30 JJEDLO O=[N+]([O-])c1ccc(N2CC[NH+](CC#Cc3ccc(C(F)(F)F)cc3)CC2)c(C(F)(F)F)c1 ZINC001459424263 1067322289 /nfs/dbraw/zinc/32/22/89/1067322289.db2.gz PSSAOWIJDLNNDY-UHFFFAOYSA-N 1 2 457.374 4.806 20 30 JJEDLO CC(=O)N1CCCCC[C@@H]1C1CC[NH+](CC(=O)Nc2ccccc2S[C@H](C)CC#N)CC1 ZINC001459450914 1067326495 /nfs/dbraw/zinc/32/64/95/1067326495.db2.gz SZRIXDSIWKFHPV-AUSIDOKSSA-N 1 2 456.656 4.522 20 30 JJEDLO Cc1cc(C)cc(N(CCC#N)C(=O)[C@H](C)N2CC[NH+]([C@H](C)c3ccc(Cl)cc3)CC2)c1 ZINC001459554344 1067349686 /nfs/dbraw/zinc/34/96/86/1067349686.db2.gz AXYACQPWDRZOBV-YADHBBJMSA-N 1 2 453.030 4.971 20 30 JJEDLO CC(C)(C)OC(=O)N[C@H](CCCCC#N)C(=O)Nc1cccc(-c2[nH+]cc3n2CCCC3)c1 ZINC001459612161 1067363881 /nfs/dbraw/zinc/36/38/81/1067363881.db2.gz COZSJTUPUCQOOK-OAQYLSRUSA-N 1 2 451.571 4.802 20 30 JJEDLO Cc1c(C)n(-c2ccccc2)c(NC(=O)C[N@@H+]2CCC[C@H]2CC(=O)c2ccc(F)cc2)c1C#N ZINC001459790960 1067424025 /nfs/dbraw/zinc/42/40/25/1067424025.db2.gz OABAMDZVKKBENW-QHCPKHFHSA-N 1 2 458.537 4.781 20 30 JJEDLO Cc1c(C)n(-c2ccccc2)c(NC(=O)C[N@H+]2CCC[C@H]2CC(=O)c2ccc(F)cc2)c1C#N ZINC001459790960 1067424028 /nfs/dbraw/zinc/42/40/28/1067424028.db2.gz OABAMDZVKKBENW-QHCPKHFHSA-N 1 2 458.537 4.781 20 30 JJEDLO O[C@H](Cc1ccc(F)cc1)C[N@@H+]1CCO[C@@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1 ZINC001460006715 1067524394 /nfs/dbraw/zinc/52/43/94/1067524394.db2.gz YOYFDJINRLLRGB-RTBURBONSA-N 1 2 451.382 4.840 20 30 JJEDLO O[C@H](Cc1ccc(F)cc1)C[N@H+]1CCO[C@@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1 ZINC001460006715 1067524401 /nfs/dbraw/zinc/52/44/01/1067524401.db2.gz YOYFDJINRLLRGB-RTBURBONSA-N 1 2 451.382 4.840 20 30 JJEDLO Cc1ccc(C)c(Sc2ccc(NC(=O)C[N@@H+]3CC[C@@H](Oc4ccc(C#N)cn4)C3)cc2)c1 ZINC001460173566 1067570168 /nfs/dbraw/zinc/57/01/68/1067570168.db2.gz SJPFDRIMLFGKHO-JOCHJYFZSA-N 1 2 458.587 4.813 20 30 JJEDLO Cc1ccc(C)c(Sc2ccc(NC(=O)C[N@H+]3CC[C@@H](Oc4ccc(C#N)cn4)C3)cc2)c1 ZINC001460173566 1067570171 /nfs/dbraw/zinc/57/01/71/1067570171.db2.gz SJPFDRIMLFGKHO-JOCHJYFZSA-N 1 2 458.587 4.813 20 30 JJEDLO Cc1c(C)n(Cc2ccc(F)cc2)c(NC(=O)C[N@@H+]2CCC[C@H](CC(F)(F)F)C2)c1C#N ZINC001460265717 1067593920 /nfs/dbraw/zinc/59/39/20/1067593920.db2.gz INGBKBLREUFRSM-GOSISDBHSA-N 1 2 450.480 4.767 20 30 JJEDLO Cc1c(C)n(Cc2ccc(F)cc2)c(NC(=O)C[N@H+]2CCC[C@H](CC(F)(F)F)C2)c1C#N ZINC001460265717 1067593926 /nfs/dbraw/zinc/59/39/26/1067593926.db2.gz INGBKBLREUFRSM-GOSISDBHSA-N 1 2 450.480 4.767 20 30 JJEDLO CC[C@@H]1c2ccc(OC)c(OC)c2CC[N@H+]1CC(=O)N(CCC#N)c1ccc(Cl)c(C)c1 ZINC001460332581 1067609942 /nfs/dbraw/zinc/60/99/42/1067609942.db2.gz AZDPIWCAWJRPSQ-JOCHJYFZSA-N 1 2 455.986 4.922 20 30 JJEDLO CC[C@@H]1c2ccc(OC)c(OC)c2CC[N@@H+]1CC(=O)N(CCC#N)c1ccc(Cl)c(C)c1 ZINC001460332581 1067609943 /nfs/dbraw/zinc/60/99/43/1067609943.db2.gz AZDPIWCAWJRPSQ-JOCHJYFZSA-N 1 2 455.986 4.922 20 30 JJEDLO COc1cc(C[NH+]2C[C@@H](C(F)(F)F)C[C@H](C(F)(F)F)C2)cc(OC)c1OCC(F)F ZINC001461883977 1067954114 /nfs/dbraw/zinc/95/41/14/1067954114.db2.gz KHXWVNPXCVQNHM-RYUDHWBXSA-N 1 2 451.354 4.910 20 30 JJEDLO N#Cc1cccc(C(=O)NC[C@@H](c2c(F)cccc2Cl)[NH+]2CCCC2)c1Br ZINC001464134138 1068628430 /nfs/dbraw/zinc/62/84/30/1068628430.db2.gz ZUKOMBHGVRSJIO-KRWDZBQOSA-N 1 2 450.739 4.680 20 30 JJEDLO N#Cc1ccc(CSc2nnc(NC(=O)[C@H]3CC[C@@H](Nc4cccc[nH+]4)CC3)s2)cc1 ZINC001464401817 1068733736 /nfs/dbraw/zinc/73/37/36/1068733736.db2.gz RJKUCIBNQIJKAQ-HDICACEKSA-N 1 2 450.593 4.706 20 30 JJEDLO COC(=O)[C@]1(C)C[C@H]([NH+]2CCOCC2)CCN1c1nc(-c2ccccc2)c(-c2ccccc2)cc1C#N ZINC001164700266 719878608 /nfs/dbraw/zinc/87/86/08/719878608.db2.gz IWHLDEGYXNLRNB-RNAHPLFWSA-N 1 2 496.611 4.520 20 30 JJEDLO COC(=O)[C@@]1(C)C[C@@H]([NH+]2CCOCC2)CCN1c1nc(-c2ccccc2)c(-c2ccccc2)cc1C#N ZINC001164700267 719878883 /nfs/dbraw/zinc/87/88/83/719878883.db2.gz IWHLDEGYXNLRNB-SETSBSEESA-N 1 2 496.611 4.520 20 30 JJEDLO C=CCC1(C(=O)NC[C@@H]2CCC[N@H+]2Cc2ccc(I)cc2)CCCC1 ZINC001436048048 1065142644 /nfs/dbraw/zinc/14/26/44/1065142644.db2.gz OGGUBFOKKOCYEG-IBGZPJMESA-N 1 2 452.380 4.508 20 30 JJEDLO C=CCC1(C(=O)NC[C@@H]2CCC[N@@H+]2Cc2ccc(I)cc2)CCCC1 ZINC001436048048 1065142646 /nfs/dbraw/zinc/14/26/46/1065142646.db2.gz OGGUBFOKKOCYEG-IBGZPJMESA-N 1 2 452.380 4.508 20 30 JJEDLO CC1(C#N)CCN(c2nnc(-c3ccc(F)cc3Br)n2CCCNc2cccc[nH+]2)CC1 ZINC001360789009 1065903706 /nfs/dbraw/zinc/90/37/06/1065903706.db2.gz NPVYXOZQBRASAI-UHFFFAOYSA-N 1 2 498.404 4.874 20 30 JJEDLO N#Cc1ccc(C[NH+]2CCN(C(=O)COc3ccc(Cl)cc3C3CCCCC3)CC2)cc1 ZINC001440425818 1065940285 /nfs/dbraw/zinc/94/02/85/1065940285.db2.gz GXOKSSYDCNZDPZ-UHFFFAOYSA-N 1 2 451.998 4.983 20 30 JJEDLO N#Cc1cccc(OCC(=O)N2CC[NH+](Cc3ccc(-c4ccccc4Cl)s3)CC2)c1 ZINC001440650017 1065958653 /nfs/dbraw/zinc/95/86/53/1065958653.db2.gz IFWGVEFHZUXROD-UHFFFAOYSA-N 1 2 451.979 4.663 20 30 JJEDLO Cc1cn2c([nH+]1)[C@H](Cn1c(Cc3ccc(F)cc3)nnc1N(CCC#N)CCC(C)C)CCC2 ZINC001492628316 1066699266 /nfs/dbraw/zinc/69/92/66/1066699266.db2.gz CXVNEAHBKYQXAR-QFIPXVFZSA-N 1 2 463.605 4.857 20 30 JJEDLO COC(=O)[C@H](c1ccc(C#N)cc1)N1CC[NH+]([C@@H](c2ccccc2)c2ccccc2Cl)CC1 ZINC001459413775 1067317770 /nfs/dbraw/zinc/31/77/70/1067317770.db2.gz FJJDUQNMXZOWQS-UIOOFZCWSA-N 1 2 459.977 4.833 20 30 JJEDLO COC(=O)c1cccc(CN2CC[NH+]([C@@H](c3ccccc3)c3ccccc3Cl)CC2)c1C#N ZINC001459421146 1067320220 /nfs/dbraw/zinc/32/02/20/1067320220.db2.gz UIRYDJJJPYOGBJ-SANMLTNESA-N 1 2 459.977 4.905 20 30 JJEDLO COc1cc(C[NH+]2C[C@H](C(F)(F)F)C[C@@H](C(F)(F)F)C2)cc(OC)c1OCC(F)F ZINC001461883979 1067954125 /nfs/dbraw/zinc/95/41/25/1067954125.db2.gz KHXWVNPXCVQNHM-VXGBXAGGSA-N 1 2 451.354 4.910 20 30 JJEDLO Cc1cccc(C[N@@H+]2CCO[C@H](CNC(=O)c3ccc(Oc4ccc(C#N)cc4C)cc3)C2)c1 ZINC001462234686 1068034740 /nfs/dbraw/zinc/03/47/40/1068034740.db2.gz OIZFTPGZLUYSPG-AREMUKBSSA-N 1 2 455.558 4.598 20 30 JJEDLO Cc1cccc(C[N@H+]2CCO[C@H](CNC(=O)c3ccc(Oc4ccc(C#N)cc4C)cc3)C2)c1 ZINC001462234686 1068034756 /nfs/dbraw/zinc/03/47/56/1068034756.db2.gz OIZFTPGZLUYSPG-AREMUKBSSA-N 1 2 455.558 4.598 20 30 JJEDLO N#Cc1ccc(C[N@H+]2CCCN(C(=O)CCC(=O)c3cc(Cl)sc3Cl)CC2)cc1 ZINC001463839700 1068543834 /nfs/dbraw/zinc/54/38/34/1068543834.db2.gz XXAOOCHHGJKGJO-UHFFFAOYSA-N 1 2 450.391 4.624 20 30 JJEDLO N#Cc1ccc(C[N@@H+]2CCCN(C(=O)CCC(=O)c3cc(Cl)sc3Cl)CC2)cc1 ZINC001463839700 1068543846 /nfs/dbraw/zinc/54/38/46/1068543846.db2.gz XXAOOCHHGJKGJO-UHFFFAOYSA-N 1 2 450.391 4.624 20 30 JJEDLO CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1c(C#N)cnc3cnc(Cl)cc31)CC2 ZINC001164663525 719347043 /nfs/dbraw/zinc/34/70/43/719347043.db2.gz JQALXSIDMXHQQB-UHFFFAOYSA-N 1 2 484.007 4.850 20 30 JJEDLO CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1c(C#N)cnc3cnc(Cl)cc31)CC2 ZINC001164663525 719347044 /nfs/dbraw/zinc/34/70/44/719347044.db2.gz JQALXSIDMXHQQB-UHFFFAOYSA-N 1 2 484.007 4.850 20 30 JJEDLO CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1nc(Cl)cc(Cl)c1C#N)CC2 ZINC001164664645 719356254 /nfs/dbraw/zinc/35/62/54/719356254.db2.gz QELRMHOFVPWFDB-UHFFFAOYSA-N 1 2 467.404 4.955 20 30 JJEDLO CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1nc(Cl)cc(Cl)c1C#N)CC2 ZINC001164664645 719356257 /nfs/dbraw/zinc/35/62/57/719356257.db2.gz QELRMHOFVPWFDB-UHFFFAOYSA-N 1 2 467.404 4.955 20 30 JJEDLO CC(C)CCN(CCC#N)c1nnc(-c2ccc[nH]2)n1Cc1ccc(N2CCC(C)CC2)[nH+]c1 ZINC001359926804 1064660450 /nfs/dbraw/zinc/66/04/50/1064660450.db2.gz CGPVDQFPOLTBFY-UHFFFAOYSA-N 1 2 460.630 4.719 20 30 JJEDLO N#CC[C@@H](C(=O)N1CC[NH+](CCOC(c2ccccc2)c2ccccc2)CC1)c1ccccc1 ZINC001435633958 1064895669 /nfs/dbraw/zinc/89/56/69/1064895669.db2.gz XLOIAZCUDILSAA-HHHXNRCGSA-N 1 2 453.586 4.634 20 30 JJEDLO Cc1[nH+]c2cc(F)c(F)cc2n1CC(=O)OCc1c(F)c(F)c(C(F)(F)F)c(F)c1F ZINC001435898452 1065051398 /nfs/dbraw/zinc/05/13/98/1065051398.db2.gz VSVZLYHGGJFBFI-UHFFFAOYSA-N 1 2 456.264 4.942 20 30 JJEDLO C=CCC1(C(=O)NC[C@H]2CCC[N@H+]2Cc2ccc(I)cc2)CCCC1 ZINC001436048054 1065142580 /nfs/dbraw/zinc/14/25/80/1065142580.db2.gz OGGUBFOKKOCYEG-LJQANCHMSA-N 1 2 452.380 4.508 20 30 JJEDLO C=CCC1(C(=O)NC[C@H]2CCC[N@@H+]2Cc2ccc(I)cc2)CCCC1 ZINC001436048054 1065142588 /nfs/dbraw/zinc/14/25/88/1065142588.db2.gz OGGUBFOKKOCYEG-LJQANCHMSA-N 1 2 452.380 4.508 20 30 JJEDLO C=CCn1c(SCC(=O)Nc2cccc3[nH+]ccn32)nnc1-c1ccc(Cl)cc1Cl ZINC001360441471 1065325713 /nfs/dbraw/zinc/32/57/13/1065325713.db2.gz NAWLRZYSJVEXEM-UHFFFAOYSA-N 1 2 459.362 4.816 20 30 JJEDLO C[C@H](Oc1cccc(Cl)c1)c1nnc(N2CCC(C)(C#N)CC2)n1Cc1ccc(N(C)C)[nH+]c1 ZINC001360755800 1065811104 /nfs/dbraw/zinc/81/11/04/1065811104.db2.gz JNAMQWDUHBBRBV-SFHVURJKSA-N 1 2 480.016 4.711 20 30 JJEDLO Cc1cn2c([nH+]1)[C@H](Cn1c([C@@H](C)Oc3cccc(C)c3C)nnc1N(C)[C@H](C)CC#N)CCC2 ZINC001492628469 1066699181 /nfs/dbraw/zinc/69/91/81/1066699181.db2.gz GIKTYDRGJDYPQK-FCEUIQTBSA-N 1 2 461.614 4.856 20 30 JJEDLO Cc1cc(C)cc(N(CCC#N)C(=O)[C@@H](C)N2CC[NH+]([C@@H](C)c3ccc(Cl)cc3)CC2)c1 ZINC001459554298 1067349736 /nfs/dbraw/zinc/34/97/36/1067349736.db2.gz AXYACQPWDRZOBV-FCHUYYIVSA-N 1 2 453.030 4.971 20 30 JJEDLO N#C[C@H](c1ccc(Br)cc1)N1CC[NH+](Cc2cc(-c3ccc(F)cc3)no2)CC1 ZINC001459896160 1067477680 /nfs/dbraw/zinc/47/76/80/1067477680.db2.gz KULXNBFVZXDEGT-JOCHJYFZSA-N 1 2 455.331 4.626 20 30 JJEDLO O[C@H](Cc1ccc(F)cc1)C[N@@H+]1CCO[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1 ZINC001460006705 1067524355 /nfs/dbraw/zinc/52/43/55/1067524355.db2.gz YOYFDJINRLLRGB-MOPGFXCFSA-N 1 2 451.382 4.840 20 30 JJEDLO O[C@H](Cc1ccc(F)cc1)C[N@H+]1CCO[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1 ZINC001460006705 1067524364 /nfs/dbraw/zinc/52/43/64/1067524364.db2.gz YOYFDJINRLLRGB-MOPGFXCFSA-N 1 2 451.382 4.840 20 30 JJEDLO N#Cc1ccc(C[NH+]2CCN(Cc3c(F)ccc(C(F)(F)F)c3Br)CC2)cc1 ZINC001462019309 1067982329 /nfs/dbraw/zinc/98/23/29/1067982329.db2.gz SGNDOEKBJRRZCG-UHFFFAOYSA-N 1 2 456.281 4.796 20 30 JJEDLO N#Cc1cccc(OCc2ccoc2C(=O)NCCN(Cc2ccccc2)c2cccc[nH+]2)c1 ZINC001462648181 1068123890 /nfs/dbraw/zinc/12/38/90/1068123890.db2.gz ZUHCWQRHLDJJHI-UHFFFAOYSA-N 1 2 452.514 4.562 20 30 JJEDLO CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1nc(C)c(Cl)c(C)c1C#N)CC2 ZINC001164664531 719346263 /nfs/dbraw/zinc/34/62/63/719346263.db2.gz XCXUCKRHJMMEDF-UHFFFAOYSA-N 1 2 461.013 4.918 20 30 JJEDLO CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1nc(C)c(Cl)c(C)c1C#N)CC2 ZINC001164664531 719346266 /nfs/dbraw/zinc/34/62/66/719346266.db2.gz XCXUCKRHJMMEDF-UHFFFAOYSA-N 1 2 461.013 4.918 20 30 JJEDLO N#Cc1cc(N2CCC3(CC2)COCC[N@H+]3Cc2ccc(F)cc2)nc2ccc(Cl)cc12 ZINC001164678513 719529717 /nfs/dbraw/zinc/52/97/17/719529717.db2.gz LPKUPCOXQKDBQI-UHFFFAOYSA-N 1 2 450.945 4.770 20 30 JJEDLO N#Cc1cc(N2CCC3(CC2)COCC[N@@H+]3Cc2ccc(F)cc2)nc2ccc(Cl)cc12 ZINC001164678513 719529723 /nfs/dbraw/zinc/52/97/23/719529723.db2.gz LPKUPCOXQKDBQI-UHFFFAOYSA-N 1 2 450.945 4.770 20 30 JJEDLO