smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(Nc1ccc(Cl)cc1)N1Cc2[nH+]c[nH]c2C[C@H]1c1nc(-c2ccc(F)cc2)no1 ZINC000012530140 527179033 /nfs/dbraw/zinc/17/90/33/527179033.db2.gz VXSZURGSQZTDHC-SFHVURJKSA-N 1 2 438.850 4.584 40 0 biogenic,in-vitro IJABLO O=C(Nc1ccc(Cl)cc1)N1Cc2[nH]c[nH+]c2C[C@H]1c1nc(-c2ccc(F)cc2)no1 ZINC000012530140 527179037 /nfs/dbraw/zinc/17/90/37/527179037.db2.gz VXSZURGSQZTDHC-SFHVURJKSA-N 1 2 438.850 4.584 40 0 biogenic,in-vitro IJABLO CN(Cc1ccccc1)C(=O)c1c[nH]nc1[C@H]1CCCC[N@@H+]1Cc1ccc2ccccc2n1 ZINC000257253653 556712057 /nfs/dbraw/zinc/71/20/57/556712057.db2.gz JZSXPEZWZHVIMT-RUZDIDTESA-N 1 2 439.563 4.957 40 0 IJABLO CN(Cc1ccccc1)C(=O)c1c[nH]nc1[C@H]1CCCC[N@H+]1Cc1ccc2ccccc2n1 ZINC000257253653 556712059 /nfs/dbraw/zinc/71/20/59/556712059.db2.gz JZSXPEZWZHVIMT-RUZDIDTESA-N 1 2 439.563 4.957 40 0 IJABLO Cc1cc2cc(C[N@H+](Cc3nnnn3C3CCCCC3)C3CCCC3)c(=O)[nH]c2cc1C ZINC000000927152 556753754 /nfs/dbraw/zinc/75/37/54/556753754.db2.gz BLANDJUNACLURR-UHFFFAOYSA-N 1 2 434.588 4.581 40 0 IJABLO Cc1cc2cc(C[N@@H+](Cc3nnnn3C3CCCCC3)C3CCCC3)c(=O)[nH]c2cc1C ZINC000000927152 556753761 /nfs/dbraw/zinc/75/37/61/556753761.db2.gz BLANDJUNACLURR-UHFFFAOYSA-N 1 2 434.588 4.581 40 0 IJABLO CNC(=O)c1sc2ccccc2c1[C@@H]1C[N@H+](Cc2cc3cccc(OC)c3o2)CCO1 ZINC000019697543 556854733 /nfs/dbraw/zinc/85/47/33/556854733.db2.gz MIAUIWKTHSDQHG-IBGZPJMESA-N 1 2 436.533 4.589 40 0 IJABLO CNC(=O)c1sc2ccccc2c1[C@@H]1C[N@@H+](Cc2cc3cccc(OC)c3o2)CCO1 ZINC000019697543 556854736 /nfs/dbraw/zinc/85/47/36/556854736.db2.gz MIAUIWKTHSDQHG-IBGZPJMESA-N 1 2 436.533 4.589 40 0 IJABLO CN(C)C(=O)c1sc2ccccc2c1[C@H]1C[N@H+](Cc2cn(C)c3ccccc23)CCO1 ZINC000019697591 556855144 /nfs/dbraw/zinc/85/51/44/556855144.db2.gz JUGHEIMBHXNKDV-OAQYLSRUSA-N 1 2 433.577 4.668 40 0 IJABLO CN(C)C(=O)c1sc2ccccc2c1[C@H]1C[N@@H+](Cc2cn(C)c3ccccc23)CCO1 ZINC000019697591 556855148 /nfs/dbraw/zinc/85/51/48/556855148.db2.gz JUGHEIMBHXNKDV-OAQYLSRUSA-N 1 2 433.577 4.668 40 0 IJABLO Cc1c(C[N@@H+]2CCCC[C@H]2c2nc(C)c3c(n2)N(Cc2ccccc2)CCC3)cnn1C ZINC000019706136 556864259 /nfs/dbraw/zinc/86/42/59/556864259.db2.gz XCJWQCVBMBPFMZ-DEOSSOPVSA-N 1 2 430.600 4.507 40 0 IJABLO Cc1c(C[N@H+]2CCCC[C@H]2c2nc(C)c3c(n2)N(Cc2ccccc2)CCC3)cnn1C ZINC000019706136 556864263 /nfs/dbraw/zinc/86/42/63/556864263.db2.gz XCJWQCVBMBPFMZ-DEOSSOPVSA-N 1 2 430.600 4.507 40 0 IJABLO COc1ccccc1NC(=O)c1cnc([C@H]2CCCC[N@@H+]2Cc2ccc(F)cc2)nc1C ZINC000019755669 556899019 /nfs/dbraw/zinc/89/90/19/556899019.db2.gz FXFCASYNXPMURI-JOCHJYFZSA-N 1 2 434.515 4.912 40 0 IJABLO COc1ccccc1NC(=O)c1cnc([C@H]2CCCC[N@H+]2Cc2ccc(F)cc2)nc1C ZINC000019755669 556899024 /nfs/dbraw/zinc/89/90/24/556899024.db2.gz FXFCASYNXPMURI-JOCHJYFZSA-N 1 2 434.515 4.912 40 0 IJABLO O=C(C[N@H+]1CCC[C@@H]1c1cccc(Cc2ccc(C(F)(F)F)cc2)n1)Nc1nccs1 ZINC000072357706 556931569 /nfs/dbraw/zinc/93/15/69/556931569.db2.gz ZFDBRANVEPWTHT-LJQANCHMSA-N 1 2 446.498 4.923 40 0 IJABLO O=C(C[N@@H+]1CCC[C@@H]1c1cccc(Cc2ccc(C(F)(F)F)cc2)n1)Nc1nccs1 ZINC000072357706 556931570 /nfs/dbraw/zinc/93/15/70/556931570.db2.gz ZFDBRANVEPWTHT-LJQANCHMSA-N 1 2 446.498 4.923 40 0 IJABLO O=C(C=Cc1c[nH]c[nH+]1)N1CCC[C@H](c2cc3ccccc3c(Nc3nccs3)n2)C1 ZINC000585291271 557228608 /nfs/dbraw/zinc/22/86/08/557228608.db2.gz MPNJVRMARCOAGV-OZSKJFCKSA-N 1 2 430.537 4.577 40 0 IJABLO Cc1ccc([NH+]2CCC(C(=O)Nc3ccccc3C(=O)NCc3ccccc3)CC2)cc1 ZINC000219855048 557270334 /nfs/dbraw/zinc/27/03/34/557270334.db2.gz JOKFIUKRSWCTOY-UHFFFAOYSA-N 1 2 427.548 4.780 40 0 IJABLO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=O)C(Cl)(Cl)Cl)cc3n2)cc1 ZINC000019632567 557501988 /nfs/dbraw/zinc/50/19/88/557501988.db2.gz KWVYIODQMWJRAG-UHFFFAOYSA-N 1 2 440.762 4.884 40 0 IJABLO Cc1[nH+]c2ccccc2n1CC(=O)N1CCCC[C@@H]1c1ncc(Cc2ccccc2F)o1 ZINC000257228513 568678234 /nfs/dbraw/zinc/67/82/34/568678234.db2.gz FUDSLFBHZNEVLX-HSZRJFAPSA-N 1 2 432.499 4.816 40 0 IJABLO Cc1[nH]c2ccc(CCC(=O)N3CCO[C@@H](c4cccc(-c5cccc(F)c5)n4)C3)cc2[nH+]1 ZINC000257246669 568687022 /nfs/dbraw/zinc/68/70/22/568687022.db2.gz IVFKLMVZSBAULK-RUZDIDTESA-N 1 2 444.510 4.605 40 0 IJABLO Cc1[nH]c2cc(CCC(=O)N3CCO[C@@H](c4cccc(-c5cccc(F)c5)n4)C3)ccc2[nH+]1 ZINC000257246669 568687023 /nfs/dbraw/zinc/68/70/23/568687023.db2.gz IVFKLMVZSBAULK-RUZDIDTESA-N 1 2 444.510 4.605 40 0 IJABLO CCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1ccc(C)cc1 ZINC000261362220 568733228 /nfs/dbraw/zinc/73/32/28/568733228.db2.gz CIVHGWDTIOQOKX-QHCPKHFHSA-O 1 2 435.573 4.641 40 0 IJABLO CCCC(=O)N1c2ccccc2-c2c(=O)[nH]c(SC)n[n+]2[C@H]1c1cccc2ccccc21 ZINC000261363957 568733550 /nfs/dbraw/zinc/73/35/50/568733550.db2.gz IRYXZCQIQNMGLK-DEOSSOPVSA-O 1 2 443.552 4.705 40 0 IJABLO O=c1[nH]c(SCc2ccccc2)n[n+]2c1-c1ccccc1N[C@@H]2c1ccc(O)c(Cl)c1 ZINC000261365883 568733856 /nfs/dbraw/zinc/73/38/56/568733856.db2.gz VZWMNXQPBIVTOT-NRFANRHFSA-O 1 2 449.943 4.760 40 0 IJABLO CC[C@H](C)Nc1nc(NCc2ccccc2OC)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000329008519 568809333 /nfs/dbraw/zinc/80/93/33/568809333.db2.gz LRYIALAKSGMTJY-HNNXBMFYSA-N 1 2 446.473 4.717 40 0 IJABLO COc1ccc(Cc2ccc([C@H]3C[N@H+](Cc4c(C)nn(C(C)C)c4C)CCO3)nc2)cc1 ZINC000019692287 569227897 /nfs/dbraw/zinc/22/78/97/569227897.db2.gz YKKSGFVIBUWYAA-AREMUKBSSA-N 1 2 434.584 4.649 40 0 IJABLO COc1ccc(Cc2ccc([C@H]3C[N@@H+](Cc4c(C)nn(C(C)C)c4C)CCO3)nc2)cc1 ZINC000019692287 569227898 /nfs/dbraw/zinc/22/78/98/569227898.db2.gz YKKSGFVIBUWYAA-AREMUKBSSA-N 1 2 434.584 4.649 40 0 IJABLO Cc1nc([C@@H]2CCC[N@@H+]2Cc2cccc(Cl)c2)ncc1C(=O)NCc1ccc(F)cc1 ZINC000019755009 569236737 /nfs/dbraw/zinc/23/67/37/569236737.db2.gz BRQNXFZPPVEPHA-QFIPXVFZSA-N 1 2 438.934 4.845 40 0 IJABLO Cc1nc([C@@H]2CCC[N@H+]2Cc2cccc(Cl)c2)ncc1C(=O)NCc1ccc(F)cc1 ZINC000019755009 569236738 /nfs/dbraw/zinc/23/67/38/569236738.db2.gz BRQNXFZPPVEPHA-QFIPXVFZSA-N 1 2 438.934 4.845 40 0 IJABLO CC(C)[C@@H](CO)Nc1nc(Nc2ccc(OC(F)(F)F)c(Cl)c2)cc(C2CC2)[nH+]1 ZINC000329014414 569583321 /nfs/dbraw/zinc/58/33/21/569583321.db2.gz MWGQUTNAUCDTDW-OAHLLOKOSA-N 1 2 430.858 5.078 40 0 IJABLO O=C(C[N@H+]1[C@@H]2CC[C@H]1CC(O)(c1ccco1)C2)N1c2ccccc2Sc2ccccc21 ZINC000012114626 526823651 /nfs/dbraw/zinc/82/36/51/526823651.db2.gz OAGYOQJFPVVJPZ-OXUKXLDXSA-N 1 2 432.545 4.924 40 0 IJABLO O=C(C[N@@H+]1[C@@H]2CC[C@H]1CC(O)(c1ccco1)C2)N1c2ccccc2Sc2ccccc21 ZINC000012114626 526823658 /nfs/dbraw/zinc/82/36/58/526823658.db2.gz OAGYOQJFPVVJPZ-OXUKXLDXSA-N 1 2 432.545 4.924 40 0 IJABLO CCCCOc1ccc([C@H]2C(C(=O)Nc3ccc(Cl)cc3)=C(C)[NH+]=C3N=CNN32)cc1 ZINC000408554277 555883249 /nfs/dbraw/zinc/88/32/49/555883249.db2.gz CWKPXDRSEJCGKH-NRFANRHFSA-N 1 2 437.931 4.691 40 0 IJABLO Cc1cc2cccc3c2n1[C@@H](C[NH+]1CCOCC1)[C@@H](C(=O)c1cccc2ccccc21)O3 ZINC000148645122 556122454 /nfs/dbraw/zinc/12/24/54/556122454.db2.gz UKXMKSJQEYVGMI-HOFKKMOUSA-N 1 2 426.516 4.620 40 0 IJABLO COc1ccc2cc(CNc3ccc(CCc4[nH+]c5ccccc5n4C)cc3)c(=O)[nH]c2c1 ZINC000019289930 556729555 /nfs/dbraw/zinc/72/95/55/556729555.db2.gz KLEOFBCIYNNXTG-UHFFFAOYSA-N 1 2 438.531 4.821 40 0 IJABLO COc1ccc(C[N@H+](Cc2cnc(-c3ccc(OC)cc3)nc2)Cc2ccccn2)cc1 ZINC000019554768 556798007 /nfs/dbraw/zinc/79/80/07/556798007.db2.gz DBEUZFPMTZTGKJ-UHFFFAOYSA-N 1 2 426.520 4.758 40 0 IJABLO COc1ccc(C[N@@H+](Cc2cnc(-c3ccc(OC)cc3)nc2)Cc2ccccn2)cc1 ZINC000019554768 556798010 /nfs/dbraw/zinc/79/80/10/556798010.db2.gz DBEUZFPMTZTGKJ-UHFFFAOYSA-N 1 2 426.520 4.758 40 0 IJABLO Cc1nn(Cc2ccccc2)c(C)c1C[N@@H+]1CCc2onc(Nc3cccc(F)c3)c2C1 ZINC000019578343 556815691 /nfs/dbraw/zinc/81/56/91/556815691.db2.gz YLZMSOQYJFSTAI-UHFFFAOYSA-N 1 2 431.515 4.977 40 0 IJABLO Cc1nn(Cc2ccccc2)c(C)c1C[N@H+]1CCc2onc(Nc3cccc(F)c3)c2C1 ZINC000019578343 556815693 /nfs/dbraw/zinc/81/56/93/556815693.db2.gz YLZMSOQYJFSTAI-UHFFFAOYSA-N 1 2 431.515 4.977 40 0 IJABLO Cc1nc(NC(=O)C[NH+]2CCC(c3ccc(Cc4ccccc4F)cn3)CC2)sc1C ZINC000019690419 556846396 /nfs/dbraw/zinc/84/63/96/556846396.db2.gz GFXXFKXPAYFSNU-UHFFFAOYSA-N 1 2 438.572 4.703 40 0 IJABLO CC(C)NC(=O)c1sc2ccccc2c1[C@@H]1C[N@H+](Cc2c[nH]nc2C(C)(C)C)CCO1 ZINC000019697604 556855103 /nfs/dbraw/zinc/85/51/03/556855103.db2.gz PNNYNRVTUROYIB-SFHVURJKSA-N 1 2 440.613 4.634 40 0 IJABLO CC(C)NC(=O)c1sc2ccccc2c1[C@@H]1C[N@@H+](Cc2c[nH]nc2C(C)(C)C)CCO1 ZINC000019697604 556855106 /nfs/dbraw/zinc/85/51/06/556855106.db2.gz PNNYNRVTUROYIB-SFHVURJKSA-N 1 2 440.613 4.634 40 0 IJABLO CC(C)NC(=O)c1sc2ncccc2c1[C@@H]1C[N@H+](Cc2ccnc3ccccc23)CCO1 ZINC000019702894 556861487 /nfs/dbraw/zinc/86/14/87/556861487.db2.gz YZRPUFOEGDSLMK-NRFANRHFSA-N 1 2 446.576 4.556 40 0 IJABLO CC(C)NC(=O)c1sc2ncccc2c1[C@@H]1C[N@@H+](Cc2ccnc3ccccc23)CCO1 ZINC000019702894 556861490 /nfs/dbraw/zinc/86/14/90/556861490.db2.gz YZRPUFOEGDSLMK-NRFANRHFSA-N 1 2 446.576 4.556 40 0 IJABLO CCCN1C(=O)CCc2c(C)nc([C@H]3CCCC[N@@H+]3Cc3c[nH]c4cc(OC)ccc34)nc21 ZINC000019741214 556882712 /nfs/dbraw/zinc/88/27/12/556882712.db2.gz DQMZXVPYPGIACT-HSZRJFAPSA-N 1 2 447.583 4.691 40 0 IJABLO CCCN1C(=O)CCc2c(C)nc([C@H]3CCCC[N@H+]3Cc3c[nH]c4cc(OC)ccc34)nc21 ZINC000019741214 556882714 /nfs/dbraw/zinc/88/27/14/556882714.db2.gz DQMZXVPYPGIACT-HSZRJFAPSA-N 1 2 447.583 4.691 40 0 IJABLO COc1cc2c(cc1C[N@@H+]1CCC[C@H]1c1ncc(C(=O)N3CCCCC3)c(C)n1)CCCC2 ZINC000019756125 556899733 /nfs/dbraw/zinc/89/97/33/556899733.db2.gz GCVMYLCNVQAQME-DEOSSOPVSA-N 1 2 448.611 4.636 40 0 IJABLO COc1cc2c(cc1C[N@H+]1CCC[C@H]1c1ncc(C(=O)N3CCCCC3)c(C)n1)CCCC2 ZINC000019756125 556899736 /nfs/dbraw/zinc/89/97/36/556899736.db2.gz GCVMYLCNVQAQME-DEOSSOPVSA-N 1 2 448.611 4.636 40 0 IJABLO COc1ccc(CCCNc2cc(Cn3c(C)nc4ccccc43)[nH+]c(C)n2)cc1OC ZINC000072373281 556946162 /nfs/dbraw/zinc/94/61/62/556946162.db2.gz MHLKXKOSXATHIG-UHFFFAOYSA-N 1 2 431.540 4.553 40 0 IJABLO Cc1cc(OCC(=O)N2CCC[C@H]2c2cccc(Nc3nccs3)n2)c2ccccc2[nH+]1 ZINC000072375438 556951356 /nfs/dbraw/zinc/95/13/56/556951356.db2.gz YVDDBFRGHFPWTP-FQEVSTJZSA-N 1 2 445.548 4.881 40 0 IJABLO CC(C)n1nccc1NC(=O)C[N@@H+]1CCc2nc(-c3ccc(C(F)(F)F)cc3)sc2C1 ZINC000072392005 556962782 /nfs/dbraw/zinc/96/27/82/556962782.db2.gz JXOVWKYXJZGCRX-UHFFFAOYSA-N 1 2 449.502 4.603 40 0 IJABLO CC(C)n1nccc1NC(=O)C[N@H+]1CCc2nc(-c3ccc(C(F)(F)F)cc3)sc2C1 ZINC000072392005 556962784 /nfs/dbraw/zinc/96/27/84/556962784.db2.gz JXOVWKYXJZGCRX-UHFFFAOYSA-N 1 2 449.502 4.603 40 0 IJABLO COc1cccc(-c2nc3c(s2)C[N@H+](Cc2cc4c(cc2OC)OCCCO4)CC3)c1 ZINC000072392032 556962967 /nfs/dbraw/zinc/96/29/67/556962967.db2.gz HVUBUJRKHGTDAS-UHFFFAOYSA-N 1 2 438.549 4.547 40 0 IJABLO COc1cccc(-c2nc3c(s2)C[N@@H+](Cc2cc4c(cc2OC)OCCCO4)CC3)c1 ZINC000072392032 556962970 /nfs/dbraw/zinc/96/29/70/556962970.db2.gz HVUBUJRKHGTDAS-UHFFFAOYSA-N 1 2 438.549 4.547 40 0 IJABLO Cc1cc(N2CCC(c3ccnc(-c4noc(C(F)(F)F)n4)c3)CC2)c2cnccc2[nH+]1 ZINC000585268356 557208005 /nfs/dbraw/zinc/20/80/05/557208005.db2.gz ZTDWEBULMGKTNC-UHFFFAOYSA-N 1 2 440.429 4.786 40 0 IJABLO O=C(CCc1ncc(-c2ccc(Cl)cc2)o1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000105440891 557331509 /nfs/dbraw/zinc/33/15/09/557331509.db2.gz DMNNWAUUPPTTSD-QPJJXVBHSA-N 1 2 435.955 4.785 40 0 IJABLO Cc1nn(C)cc1C[N@@H+]1CCO[C@H](c2cc(Cc3cccc(C(F)(F)F)c3)cc(C)n2)C1 ZINC000257303068 568712750 /nfs/dbraw/zinc/71/27/50/568712750.db2.gz SFQUIEYDQMTDPY-QHCPKHFHSA-N 1 2 444.501 4.615 40 0 IJABLO Cc1nn(C)cc1C[N@H+]1CCO[C@H](c2cc(Cc3cccc(C(F)(F)F)c3)cc(C)n2)C1 ZINC000257303068 568712751 /nfs/dbraw/zinc/71/27/51/568712751.db2.gz SFQUIEYDQMTDPY-QHCPKHFHSA-N 1 2 444.501 4.615 40 0 IJABLO CCN(Cc1ccccc1)C(=O)c1nc([C@H]2CCC[N@@H+]2Cc2ccccn2)n2ccccc12 ZINC000306143785 568773400 /nfs/dbraw/zinc/77/34/00/568773400.db2.gz YMBMOBFAUSWQKQ-XMMPIXPASA-N 1 2 439.563 4.729 40 0 IJABLO CCN(Cc1ccccc1)C(=O)c1nc([C@H]2CCC[N@H+]2Cc2ccccn2)n2ccccc12 ZINC000306143785 568773401 /nfs/dbraw/zinc/77/34/01/568773401.db2.gz YMBMOBFAUSWQKQ-XMMPIXPASA-N 1 2 439.563 4.729 40 0 IJABLO CNc1nc(Nc2cc(C(F)(F)F)ccc2C)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000328985646 568808661 /nfs/dbraw/zinc/80/86/61/568808661.db2.gz HTLCMDPUCLEIIY-UHFFFAOYSA-N 1 2 442.363 4.999 40 0 IJABLO CC[C@@H](C)Nc1nc(NCCc2ccccc2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000329027923 568809725 /nfs/dbraw/zinc/80/97/25/568809725.db2.gz PTMSXQHGSQWMGJ-MRXNPFEDSA-N 1 2 430.474 4.751 40 0 IJABLO Cc1nc([C@H]2CCC[N@@H+]2Cc2cccc(Cl)c2)ncc1C(=O)NCc1ccc(F)cc1 ZINC000019755012 569236741 /nfs/dbraw/zinc/23/67/41/569236741.db2.gz BRQNXFZPPVEPHA-JOCHJYFZSA-N 1 2 438.934 4.845 40 0 IJABLO Cc1nc([C@H]2CCC[N@H+]2Cc2cccc(Cl)c2)ncc1C(=O)NCc1ccc(F)cc1 ZINC000019755012 569236742 /nfs/dbraw/zinc/23/67/42/569236742.db2.gz BRQNXFZPPVEPHA-JOCHJYFZSA-N 1 2 438.934 4.845 40 0 IJABLO Cc1nc([C@H]2CCCC[N@@H+]2Cc2cccc(F)c2)ncc1C(=O)NCc1ccc(F)cc1 ZINC000019764973 569238652 /nfs/dbraw/zinc/23/86/52/569238652.db2.gz RXORZGCTARXXRA-HSZRJFAPSA-N 1 2 436.506 4.720 40 0 IJABLO Cc1nc([C@H]2CCCC[N@H+]2Cc2cccc(F)c2)ncc1C(=O)NCc1ccc(F)cc1 ZINC000019764973 569238654 /nfs/dbraw/zinc/23/86/54/569238654.db2.gz RXORZGCTARXXRA-HSZRJFAPSA-N 1 2 436.506 4.720 40 0 IJABLO CCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1cc(C)ccc1C ZINC000261363234 569315621 /nfs/dbraw/zinc/31/56/21/569315621.db2.gz GOAAJEBSECKBBK-DEOSSOPVSA-O 1 2 449.600 4.949 40 0 IJABLO Cc1ccc(Nc2cc(-c3ccccc3)[nH+]c(N[C@@H](CO)C(C)C)n2)c(Br)c1 ZINC000329044246 569584213 /nfs/dbraw/zinc/58/42/13/569584213.db2.gz SVOWHDKDDTXJQY-FQEVSTJZSA-N 1 2 441.373 5.387 40 0 IJABLO COc1ccc(CN2c3ccccc3O[C@H]3C[C@@H](C2=O)[N@H+](Cc2ccccc2Cl)C3)cc1 ZINC000096111874 291391727 /nfs/dbraw/zinc/39/17/27/291391727.db2.gz ASYJZBOQGYTERU-URXFXBBRSA-N 1 2 448.950 4.917 40 0 biogenic,in-vitro IJABLO COc1ccc(CN2c3ccccc3O[C@H]3C[C@@H](C2=O)[N@@H+](Cc2ccccc2Cl)C3)cc1 ZINC000096111874 291391729 /nfs/dbraw/zinc/39/17/29/291391729.db2.gz ASYJZBOQGYTERU-URXFXBBRSA-N 1 2 448.950 4.917 40 0 biogenic,in-vitro IJABLO CC(C)(C)c1ccc(OCC(=O)NCc2ccc(-n3cc[nH+]c3)cc2)c(Br)c1 ZINC000020451129 519039551 /nfs/dbraw/zinc/03/95/51/519039551.db2.gz NIBPJFRNARURKK-UHFFFAOYSA-N 1 2 442.357 4.628 40 0 IJABLO O=C(C[N@H+]1CCC[C@H](c2cccc(Cc3ccc(Cl)cc3)n2)C1)Nc1nccs1 ZINC000072348918 526756379 /nfs/dbraw/zinc/75/63/79/526756379.db2.gz UOXVHNYJENKFKU-KRWDZBQOSA-N 1 2 426.973 4.600 40 0 IJABLO O=C(C[N@@H+]1CCC[C@H](c2cccc(Cc3ccc(Cl)cc3)n2)C1)Nc1nccs1 ZINC000072348918 526756384 /nfs/dbraw/zinc/75/63/84/526756384.db2.gz UOXVHNYJENKFKU-KRWDZBQOSA-N 1 2 426.973 4.600 40 0 IJABLO O=S(=O)(c1ccc2ccccc2c1)N1CC[NH+](C2c3ccccc3-c3ccccc32)CC1 ZINC000020534242 527281662 /nfs/dbraw/zinc/28/16/62/527281662.db2.gz VDOQLMJXGBCKAP-UHFFFAOYSA-N 1 2 440.568 4.916 40 0 IJABLO Cc1[nH+]cc(NC(=O)C(=O)c2c[nH]c3ccccc32)n1-c1nc(-c2cccs2)cs1 ZINC000035682761 527291063 /nfs/dbraw/zinc/29/10/63/527291063.db2.gz VCBDRPYHEKULRN-UHFFFAOYSA-N 1 2 433.518 4.668 40 0 IJABLO COC(=O)c1c(NC(=O)/C(=C/c2ccccc2)c2ccccc2)sc2c1CC[N@H+](C)C2 ZINC000408563770 555917149 /nfs/dbraw/zinc/91/71/49/555917149.db2.gz PGPPTWQASFGGIB-HMMYKYKNSA-N 1 2 432.545 4.702 40 0 IJABLO COC(=O)c1c(NC(=O)/C(=C/c2ccccc2)c2ccccc2)sc2c1CC[N@@H+](C)C2 ZINC000408563770 555917150 /nfs/dbraw/zinc/91/71/50/555917150.db2.gz PGPPTWQASFGGIB-HMMYKYKNSA-N 1 2 432.545 4.702 40 0 IJABLO COc1cccc(C[N@H+](Cc2cn(C(C)=O)c3ccccc23)Cc2ccccn2)c1OC ZINC000019023210 556694544 /nfs/dbraw/zinc/69/45/44/556694544.db2.gz ZORHNVKAVRMYKF-UHFFFAOYSA-N 1 2 429.520 4.916 40 0 IJABLO COc1cccc(C[N@@H+](Cc2cn(C(C)=O)c3ccccc23)Cc2ccccn2)c1OC ZINC000019023210 556694546 /nfs/dbraw/zinc/69/45/46/556694546.db2.gz ZORHNVKAVRMYKF-UHFFFAOYSA-N 1 2 429.520 4.916 40 0 IJABLO COc1ccc2nc(NC(=O)C[NH+]3CCC(c4nc5ccccc5s4)CC3)sc2c1 ZINC000001326253 556771914 /nfs/dbraw/zinc/77/19/14/556771914.db2.gz YHOMULOLNVYPOK-UHFFFAOYSA-N 1 2 438.578 4.733 40 0 IJABLO COc1cc(C[N@@H+]2CCC[C@@H]2c2nnc(-c3nccc4ccccc43)o2)cc(OC)c1OC ZINC000019549769 556794632 /nfs/dbraw/zinc/79/46/32/556794632.db2.gz RLMCLQBISAQCRR-LJQANCHMSA-N 1 2 446.507 4.648 40 0 IJABLO COc1cc(C[N@H+]2CCC[C@@H]2c2nnc(-c3nccc4ccccc43)o2)cc(OC)c1OC ZINC000019549769 556794635 /nfs/dbraw/zinc/79/46/35/556794635.db2.gz RLMCLQBISAQCRR-LJQANCHMSA-N 1 2 446.507 4.648 40 0 IJABLO Cc1cc(CCCC(=O)N2CCC[C@H](c3ccc(-c4ccc(N)[nH+]c4)cn3)C2)ccc1F ZINC000019689281 556843900 /nfs/dbraw/zinc/84/39/00/556843900.db2.gz PBBAYKOGYYYSOQ-QFIPXVFZSA-N 1 2 432.543 4.902 40 0 IJABLO Cc1nc([C@@H]2CCC[N@@H+]2Cc2ccc(F)cc2)nc2c1CCC(=O)N2Cc1cccc(F)c1 ZINC000019696170 556853206 /nfs/dbraw/zinc/85/32/06/556853206.db2.gz KAHPXQVGJOTMIA-QHCPKHFHSA-N 1 2 448.517 4.880 40 0 IJABLO Cc1nc([C@@H]2CCC[N@H+]2Cc2ccc(F)cc2)nc2c1CCC(=O)N2Cc1cccc(F)c1 ZINC000019696170 556853208 /nfs/dbraw/zinc/85/32/08/556853208.db2.gz KAHPXQVGJOTMIA-QHCPKHFHSA-N 1 2 448.517 4.880 40 0 IJABLO Cc1nc([C@H]2CCC[N@@H+]2Cc2ccc(F)cc2)nc2c1CCC(=O)N2Cc1cccc(F)c1 ZINC000019696171 556853290 /nfs/dbraw/zinc/85/32/90/556853290.db2.gz KAHPXQVGJOTMIA-HSZRJFAPSA-N 1 2 448.517 4.880 40 0 IJABLO Cc1nc([C@H]2CCC[N@H+]2Cc2ccc(F)cc2)nc2c1CCC(=O)N2Cc1cccc(F)c1 ZINC000019696171 556853293 /nfs/dbraw/zinc/85/32/93/556853293.db2.gz KAHPXQVGJOTMIA-HSZRJFAPSA-N 1 2 448.517 4.880 40 0 IJABLO Cc1cc(N2CC[C@H](c3cc(C(=O)N(C)C)c4ccccc4n3)C2)nc(-c2ccccc2)[nH+]1 ZINC000072352664 556925148 /nfs/dbraw/zinc/92/51/48/556925148.db2.gz CVUDPCVRVBUOOW-FQEVSTJZSA-N 1 2 437.547 4.696 40 0 IJABLO Cc1ccc[nH+]c1Nc1ccc([C@@H]2CCCN2S(=O)(=O)Cc2cccc(Cl)c2)nc1 ZINC000072353166 556925763 /nfs/dbraw/zinc/92/57/63/556925763.db2.gz KNSYNVZWULDVOI-NRFANRHFSA-N 1 2 442.972 4.849 40 0 IJABLO Cc1cc(OCC(=O)N2CCC[C@@H]2c2cccc(Nc3nccs3)n2)c2ccccc2[nH+]1 ZINC000072375437 556951369 /nfs/dbraw/zinc/95/13/69/556951369.db2.gz YVDDBFRGHFPWTP-HXUWFJFHSA-N 1 2 445.548 4.881 40 0 IJABLO Fc1ccc(-c2cnc3c(c2)[C@@H]([NH+]2CCCC2)n2nc(-c4cccnc4)nc2S3)cc1 ZINC000072396322 556969268 /nfs/dbraw/zinc/96/92/68/556969268.db2.gz WIIOYPMBHRNIEK-QFIPXVFZSA-N 1 2 430.512 4.649 40 0 IJABLO Cc1cc(Cc2ccccc2)cc([C@H]2CCC[N@@H+](CC(=O)Nc3ccnn3C(C)C)C2)n1 ZINC000072354171 557387441 /nfs/dbraw/zinc/38/74/41/557387441.db2.gz RHGVCMHOUKLFDS-QHCPKHFHSA-N 1 2 431.584 4.576 40 0 IJABLO Cc1cc(Cc2ccccc2)cc([C@H]2CCC[N@H+](CC(=O)Nc3ccnn3C(C)C)C2)n1 ZINC000072354171 557387444 /nfs/dbraw/zinc/38/74/44/557387444.db2.gz RHGVCMHOUKLFDS-QHCPKHFHSA-N 1 2 431.584 4.576 40 0 IJABLO COc1ccc(C[N@H+](Cc2ccncc2)Cc2cc3ccccc3nc2N(C)C)c(OC)c1 ZINC000013989875 557400190 /nfs/dbraw/zinc/40/01/90/557400190.db2.gz NUTRPIRZCHIQKV-UHFFFAOYSA-N 1 2 442.563 4.915 40 0 IJABLO COc1ccc(C[N@@H+](Cc2ccncc2)Cc2cc3ccccc3nc2N(C)C)c(OC)c1 ZINC000013989875 557400196 /nfs/dbraw/zinc/40/01/96/557400196.db2.gz NUTRPIRZCHIQKV-UHFFFAOYSA-N 1 2 442.563 4.915 40 0 IJABLO CCOC(=O)c1c(NC(=O)NC2CCCCC2)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000014162671 557424680 /nfs/dbraw/zinc/42/46/80/557424680.db2.gz XOBGGSSYMMSSGF-UHFFFAOYSA-N 1 2 441.597 4.937 40 0 IJABLO CCOC(=O)c1c(NC(=O)NC2CCCCC2)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000014162671 557424682 /nfs/dbraw/zinc/42/46/82/557424682.db2.gz XOBGGSSYMMSSGF-UHFFFAOYSA-N 1 2 441.597 4.937 40 0 IJABLO COc1ccc(C(=O)N2CCC(Cc3cc[nH+]c(C)c3)CC2)cc1NCc1ccncc1 ZINC000257200134 568665095 /nfs/dbraw/zinc/66/50/95/568665095.db2.gz ACDPPUNADUPHBJ-UHFFFAOYSA-N 1 2 430.552 4.501 40 0 IJABLO COc1cccc(Cc2cccc([C@H]3C[N@H+](Cc4c(C)nn(C(C)C)c4C)CCO3)n2)c1 ZINC000257225756 568677003 /nfs/dbraw/zinc/67/70/03/568677003.db2.gz FHRFMAFMXFQCOW-AREMUKBSSA-N 1 2 434.584 4.649 40 0 IJABLO COc1cccc(Cc2cccc([C@H]3C[N@@H+](Cc4c(C)nn(C(C)C)c4C)CCO3)n2)c1 ZINC000257225756 568677008 /nfs/dbraw/zinc/67/70/08/568677008.db2.gz FHRFMAFMXFQCOW-AREMUKBSSA-N 1 2 434.584 4.649 40 0 IJABLO CCn1ccnc1C[N@@H+]1[C@H](c2cccc(C(F)(F)F)c2)C[C@]2(C)NC(=O)CCCC[C@H]12 ZINC000257249588 568688380 /nfs/dbraw/zinc/68/83/80/568688380.db2.gz JIZNZYSLULFAJU-IPJJNNNSSA-N 1 2 434.506 4.686 40 0 IJABLO CCn1ccnc1C[N@H+]1[C@H](c2cccc(C(F)(F)F)c2)C[C@]2(C)NC(=O)CCCC[C@H]12 ZINC000257249588 568688383 /nfs/dbraw/zinc/68/83/83/568688383.db2.gz JIZNZYSLULFAJU-IPJJNNNSSA-N 1 2 434.506 4.686 40 0 IJABLO O=C(C[NH+]1CCC(c2cccc(Nc3ccc(Cl)cn3)n2)CC1)Nc1ccccc1F ZINC000257251069 568689018 /nfs/dbraw/zinc/68/90/18/568689018.db2.gz JPHBXHTXQHLWHO-UHFFFAOYSA-N 1 2 439.922 4.831 40 0 IJABLO CC(C)c1[nH+]ccn1-c1cccc([C@H]2CCCN2C(=O)c2cccc(Cn3cccn3)c2)n1 ZINC000257280340 568702500 /nfs/dbraw/zinc/70/25/00/568702500.db2.gz OKLUNMJEWHAWBL-HSZRJFAPSA-N 1 2 440.551 4.613 40 0 IJABLO Cn1c[nH+]cc1-c1cccc([C@H]2CCCN2C(=O)c2ccc(Cc3ccccc3F)nc2)n1 ZINC000257321902 568720746 /nfs/dbraw/zinc/72/07/46/568720746.db2.gz WDTNIDHHMCCSCL-XMMPIXPASA-N 1 2 441.510 4.584 40 0 IJABLO O=C([C@@H](c1ccccc1)C1CCCCC1)N1CCOC[C@H](Cc2ccc3[nH+]ccn3c2)C1 ZINC000257331277 568724953 /nfs/dbraw/zinc/72/49/53/568724953.db2.gz XSCPIXUAYYPIMP-GJZUVCINSA-N 1 2 431.580 4.716 40 0 IJABLO CCOc1ccc(COC)cc1C[N@@H+]1CCO[C@H](c2cccc(Nc3cccc(C)n3)n2)C1 ZINC000257341649 568729200 /nfs/dbraw/zinc/72/92/00/568729200.db2.gz ZLHJOJGTXBDAIL-DEOSSOPVSA-N 1 2 448.567 4.647 40 0 IJABLO CCOc1ccc(COC)cc1C[N@H+]1CCO[C@H](c2cccc(Nc3cccc(C)n3)n2)C1 ZINC000257341649 568729201 /nfs/dbraw/zinc/72/92/01/568729201.db2.gz ZLHJOJGTXBDAIL-DEOSSOPVSA-N 1 2 448.567 4.647 40 0 IJABLO CCn1cc(C[N@@H+]2CCO[C@@H](c3cccc(Cc4ccccc4C(F)(F)F)n3)C2)c(C)n1 ZINC000257342351 568729616 /nfs/dbraw/zinc/72/96/16/568729616.db2.gz ZOFWMTMDYBUCSS-HSZRJFAPSA-N 1 2 444.501 4.790 40 0 IJABLO CCn1cc(C[N@H+]2CCO[C@@H](c3cccc(Cc4ccccc4C(F)(F)F)n3)C2)c(C)n1 ZINC000257342351 568729617 /nfs/dbraw/zinc/72/96/17/568729617.db2.gz ZOFWMTMDYBUCSS-HSZRJFAPSA-N 1 2 444.501 4.790 40 0 IJABLO CCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1ccc(C)cc1 ZINC000261362216 568733080 /nfs/dbraw/zinc/73/30/80/568733080.db2.gz CIVHGWDTIOQOKX-HSZRJFAPSA-O 1 2 435.573 4.641 40 0 IJABLO Fc1ccccc1CNc1cc(-c2cccc(OC(F)(F)F)c2)[nH+]c(NC2CCCC2)n1 ZINC000328963472 568807706 /nfs/dbraw/zinc/80/77/06/568807706.db2.gz BOMWBPJAKLDQLW-UHFFFAOYSA-N 1 2 446.448 4.992 40 0 IJABLO CC[C@H](C)Nc1nc(NCc2cccc(OC)c2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000329031211 568809873 /nfs/dbraw/zinc/80/98/73/568809873.db2.gz QHPXQZSYKOFHDC-HNNXBMFYSA-N 1 2 446.473 4.717 40 0 IJABLO CC[C@H](C)Nc1nc(Nc2ccccc2I)cc(-c2ccccc2)[nH+]1 ZINC000329035374 568809960 /nfs/dbraw/zinc/80/99/60/568809960.db2.gz RECAXXRENIAKRZ-AWEZNQCLSA-N 1 2 444.320 4.546 40 0 IJABLO COc1ccc(C[N@@H+]2CCCC[C@H]2c2ncc(C(=O)Nc3ccc(F)cc3)c(C)n2)cc1 ZINC000019765081 569238608 /nfs/dbraw/zinc/23/86/08/569238608.db2.gz PVZHPMFBFVAARV-QHCPKHFHSA-N 1 2 434.515 4.912 40 0 IJABLO COc1ccc(C[N@H+]2CCCC[C@H]2c2ncc(C(=O)Nc3ccc(F)cc3)c(C)n2)cc1 ZINC000019765081 569238610 /nfs/dbraw/zinc/23/86/10/569238610.db2.gz PVZHPMFBFVAARV-QHCPKHFHSA-N 1 2 434.515 4.912 40 0 IJABLO CC(C)[C@H](CO)Nc1nc(Nc2cccc(OC(F)(F)F)c2)cc(-c2ccccc2)[nH+]1 ZINC000329051900 569583388 /nfs/dbraw/zinc/58/33/88/569583388.db2.gz UYSRTDSBTDAOPO-IBGZPJMESA-N 1 2 432.446 5.215 40 0 IJABLO [NH2+]=C1N[C@@](c2cccc(-c3cncnc3)c2)(c2ccnc(C(F)F)c2)c2cccc(F)c21 ZINC000068205977 556083479 /nfs/dbraw/zinc/08/34/79/556083479.db2.gz MRXBCEQZNKUUIP-DEOSSOPVSA-N 1 2 431.421 4.626 40 0 investigational IJABLO O=C(C[NH+]1CCCCC1)Nc1c2ccccc2oc1C(=O)c1ccc(Br)s1 ZINC000008442437 556177382 /nfs/dbraw/zinc/17/73/82/556177382.db2.gz WYIJYTWBZCOZDX-UHFFFAOYSA-N 1 2 447.354 4.912 40 0 IJABLO O=C1C[C@@H]([NH+]2CCC(c3nc4ccccc4s3)CC2)C(=O)N1c1ccc(F)c(Cl)c1 ZINC000015307075 556518365 /nfs/dbraw/zinc/51/83/65/556518365.db2.gz JUXDLVAYKRZNHF-GOSISDBHSA-N 1 2 443.931 4.600 40 0 IJABLO Cc1nc2c(c(N(Cc3ccccc3)C[C@@H]3CCCO3)n1)C[N@H+](Cc1ccccc1)CC2 ZINC000019286161 556727649 /nfs/dbraw/zinc/72/76/49/556727649.db2.gz FNQQSJYLIYCXGB-DEOSSOPVSA-N 1 2 428.580 4.529 40 0 IJABLO Cc1nc2c(c(N(Cc3ccccc3)C[C@@H]3CCCO3)n1)C[N@@H+](Cc1ccccc1)CC2 ZINC000019286161 556727651 /nfs/dbraw/zinc/72/76/51/556727651.db2.gz FNQQSJYLIYCXGB-DEOSSOPVSA-N 1 2 428.580 4.529 40 0 IJABLO O=C(CSc1[nH+]cnc2c1cnn2-c1ccc(Cl)cc1)Nc1ccccc1Cl ZINC000001346694 556779966 /nfs/dbraw/zinc/77/99/66/556779966.db2.gz KLZIPQDSQSAGGF-UHFFFAOYSA-N 1 2 430.320 4.853 40 0 IJABLO CCc1ncc(C[N@@H+]2CCCC[C@@H]2c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](C(C)C)N3)cn1 ZINC000019523417 556780780 /nfs/dbraw/zinc/78/07/80/556780780.db2.gz MNUROFDPIKJUNR-QXAKKESOSA-N 1 2 436.526 4.906 40 0 IJABLO CCc1ncc(C[N@H+]2CCCC[C@@H]2c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](C(C)C)N3)cn1 ZINC000019523417 556780782 /nfs/dbraw/zinc/78/07/82/556780782.db2.gz MNUROFDPIKJUNR-QXAKKESOSA-N 1 2 436.526 4.906 40 0 IJABLO COc1ccc(C(=O)N2CCC[C@@H](c3[nH+]c(Nc4ccccc4)n4ccsc34)C2)cn1 ZINC000019561846 556803405 /nfs/dbraw/zinc/80/34/05/556803405.db2.gz XPJMILQWWULUQR-QGZVFWFLSA-N 1 2 433.537 4.563 40 0 IJABLO CC(=O)Nc1ccc(Oc2cc(C)[nH+]c([C@@H]3CCCN(C(=O)c4ccccn4)C3)c2)cc1 ZINC000019570283 556810501 /nfs/dbraw/zinc/81/05/01/556810501.db2.gz RACTWUFHRGOPBP-LJQANCHMSA-N 1 2 430.508 4.556 40 0 IJABLO Cc1cc(CCCC(=O)N2CCC[C@@H](c3ccc(-c4ccc(N)[nH+]c4)cn3)C2)ccc1F ZINC000019689279 556843894 /nfs/dbraw/zinc/84/38/94/556843894.db2.gz PBBAYKOGYYYSOQ-JOCHJYFZSA-N 1 2 432.543 4.902 40 0 IJABLO Cc1c(CCNC(=O)c2sc3ccccc3c2[C@@H]2C[N@H+](C)CCO2)c2ccccc2n1C ZINC000019696736 556853726 /nfs/dbraw/zinc/85/37/26/556853726.db2.gz DSYKAKBCLHBGOF-QFIPXVFZSA-N 1 2 447.604 4.677 40 0 IJABLO Cc1c(CCNC(=O)c2sc3ccccc3c2[C@@H]2C[N@@H+](C)CCO2)c2ccccc2n1C ZINC000019696736 556853730 /nfs/dbraw/zinc/85/37/30/556853730.db2.gz DSYKAKBCLHBGOF-QFIPXVFZSA-N 1 2 447.604 4.677 40 0 IJABLO CCCN1C(=O)CCc2c(C)nc([C@H]3CCCC[N@@H+]3Cc3ccc4ncccc4c3)nc21 ZINC000019740958 556882337 /nfs/dbraw/zinc/88/23/37/556882337.db2.gz NNXUKUFIZBDDAT-HSZRJFAPSA-N 1 2 429.568 4.750 40 0 IJABLO CCCN1C(=O)CCc2c(C)nc([C@H]3CCCC[N@H+]3Cc3ccc4ncccc4c3)nc21 ZINC000019740958 556882341 /nfs/dbraw/zinc/88/23/41/556882341.db2.gz NNXUKUFIZBDDAT-HSZRJFAPSA-N 1 2 429.568 4.750 40 0 IJABLO COc1ccc(-c2c(C)nn3c2ncc2c3C[C@@H]3CC[C@H]2[N@@H+]3Cc2ccccc2)cc1OC ZINC000072337356 556910321 /nfs/dbraw/zinc/91/03/21/556910321.db2.gz MXBCXFYGXYXIQK-RBBKRZOGSA-N 1 2 440.547 4.984 40 0 IJABLO COc1ccc(-c2c(C)nn3c2ncc2c3C[C@@H]3CC[C@H]2[N@H+]3Cc2ccccc2)cc1OC ZINC000072337356 556910326 /nfs/dbraw/zinc/91/03/26/556910326.db2.gz MXBCXFYGXYXIQK-RBBKRZOGSA-N 1 2 440.547 4.984 40 0 IJABLO O=C(C[N@H+]1CCC[C@H]1c1ccc(Nc2ccc(F)cn2)cn1)Nc1ccc2ncccc2c1 ZINC000072353209 556926033 /nfs/dbraw/zinc/92/60/33/556926033.db2.gz MDIKHTJAIUYXAV-QHCPKHFHSA-N 1 2 442.498 4.683 40 0 IJABLO O=C(C[N@@H+]1CCC[C@H]1c1ccc(Nc2ccc(F)cn2)cn1)Nc1ccc2ncccc2c1 ZINC000072353209 556926036 /nfs/dbraw/zinc/92/60/36/556926036.db2.gz MDIKHTJAIUYXAV-QHCPKHFHSA-N 1 2 442.498 4.683 40 0 IJABLO CC(C)c1cc(C(F)(F)F)c2c(n1)onc2[C@@H]1CCCN(C(=O)[C@@H](C)n2cc[nH+]c2)C1 ZINC000072390247 556960421 /nfs/dbraw/zinc/96/04/21/556960421.db2.gz WOUSWVCNXIZIKG-ZIAGYGMSSA-N 1 2 435.450 4.529 40 0 IJABLO CCCC[C@@H](c1nnnn1C1CCCCC1)[NH+]1CCN(c2nc3ccccc3s2)CC1 ZINC000057615691 557255416 /nfs/dbraw/zinc/25/54/16/557255416.db2.gz CBWAZHVPYJMNSC-FQEVSTJZSA-N 1 2 439.633 4.842 40 0 IJABLO C[NH+](C)c1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccco2)cc1 ZINC000223355337 557461826 /nfs/dbraw/zinc/46/18/26/557461826.db2.gz YXLPNMMRZDFQIA-RPWUZVMVSA-N 1 2 443.576 4.704 40 0 IJABLO COc1ccc(CN2Cc3[nH]c[nH+]c3C[C@H]2c2nc(-c3ccc(F)c(Cl)c3)no2)cc1 ZINC000015707246 560096763 /nfs/dbraw/zinc/09/67/63/560096763.db2.gz UKDYWHGUFMSTMQ-FQEVSTJZSA-N 1 2 439.878 4.560 40 0 biogenic,in-vitro IJABLO Cc1ccc(C2(C(=O)N3CCOC[C@@H](Cc4ccc5[nH+]ccn5c4)C3)CCCCC2)cc1 ZINC000257270732 568697765 /nfs/dbraw/zinc/69/77/65/568697765.db2.gz MVLQUMJHHXZPFC-QHCPKHFHSA-N 1 2 431.580 4.562 40 0 IJABLO Cc1nc(Nc2cccc([C@@H]3C[N@H+](Cc4c(C)nn(C(C)C)c4C)CCO3)n2)sc1C ZINC000257285085 568704542 /nfs/dbraw/zinc/70/45/42/568704542.db2.gz PFORFKYNZIYYII-NRFANRHFSA-N 1 2 440.617 4.866 40 0 IJABLO Cc1nc(Nc2cccc([C@@H]3C[N@@H+](Cc4c(C)nn(C(C)C)c4C)CCO3)n2)sc1C ZINC000257285085 568704543 /nfs/dbraw/zinc/70/45/43/568704543.db2.gz PFORFKYNZIYYII-NRFANRHFSA-N 1 2 440.617 4.866 40 0 IJABLO Cc1cc(Cc2cccc(C(F)(F)F)c2)cc([C@H]2C[N@H+](Cc3cccnc3)CCO2)n1 ZINC000257288148 568705909 /nfs/dbraw/zinc/70/59/09/568705909.db2.gz PTBKVNBLESSWOS-HSZRJFAPSA-N 1 2 427.470 4.968 40 0 IJABLO Cc1cc(Cc2cccc(C(F)(F)F)c2)cc([C@H]2C[N@@H+](Cc3cccnc3)CCO2)n1 ZINC000257288148 568705910 /nfs/dbraw/zinc/70/59/10/568705910.db2.gz PTBKVNBLESSWOS-HSZRJFAPSA-N 1 2 427.470 4.968 40 0 IJABLO Cc1cc(Cc2cccc(C(F)(F)F)c2)cc([C@@H]2C[N@H+](Cc3ccncc3)CCO2)n1 ZINC000257289955 568706741 /nfs/dbraw/zinc/70/67/41/568706741.db2.gz QAXJDKQNCMFACW-QHCPKHFHSA-N 1 2 427.470 4.968 40 0 IJABLO Cc1cc(Cc2cccc(C(F)(F)F)c2)cc([C@@H]2C[N@@H+](Cc3ccncc3)CCO2)n1 ZINC000257289955 568706745 /nfs/dbraw/zinc/70/67/45/568706745.db2.gz QAXJDKQNCMFACW-QHCPKHFHSA-N 1 2 427.470 4.968 40 0 IJABLO Cn1c[nH+]cc1-c1cccc([C@@H]2CCCN2C(=O)c2ccnc(Cc3cccc(F)c3)c2)n1 ZINC000257313282 568716911 /nfs/dbraw/zinc/71/69/11/568716911.db2.gz URQVQPBQAOGKFD-DEOSSOPVSA-N 1 2 441.510 4.584 40 0 IJABLO Nc1ccc(-c2cccc(C(=O)N3CCC[C@@H](Cc4cccc5ncccc45)CC3)n2)c[nH+]1 ZINC000257317314 568718853 /nfs/dbraw/zinc/71/88/53/568718853.db2.gz VJGKYBVTVLYMKE-LJQANCHMSA-N 1 2 437.547 4.759 40 0 IJABLO CCCNC(=O)CCc1c(C)nc2cc([C@H]3CCCC[N@@H+]3Cc3ccsc3)nn2c1C ZINC000257324217 568721857 /nfs/dbraw/zinc/72/18/57/568721857.db2.gz WNSGIJNDCKZAGQ-JOCHJYFZSA-N 1 2 439.629 4.594 40 0 IJABLO CCCNC(=O)CCc1c(C)nc2cc([C@H]3CCCC[N@H+]3Cc3ccsc3)nn2c1C ZINC000257324217 568721859 /nfs/dbraw/zinc/72/18/59/568721859.db2.gz WNSGIJNDCKZAGQ-JOCHJYFZSA-N 1 2 439.629 4.594 40 0 IJABLO Brc1cccc(CNc2cc(-c3cccnc3)[nH+]c(NC3CCCCC3)n2)c1 ZINC000329044244 568810013 /nfs/dbraw/zinc/81/00/13/568810013.db2.gz SVNNSVFYQMMMEL-UHFFFAOYSA-N 1 2 438.373 4.502 40 0 IJABLO CCOC(=O)c1c2c(sc1NC(=O)Cc1coc3ccc4ccccc4c13)C[N@@H+](C)CC2 ZINC000016740162 569160833 /nfs/dbraw/zinc/16/08/33/569160833.db2.gz CQBWXDGNNUKYLG-UHFFFAOYSA-N 1 2 448.544 4.993 40 0 IJABLO CCOC(=O)c1c2c(sc1NC(=O)Cc1coc3ccc4ccccc4c13)C[N@H+](C)CC2 ZINC000016740162 569160834 /nfs/dbraw/zinc/16/08/34/569160834.db2.gz CQBWXDGNNUKYLG-UHFFFAOYSA-N 1 2 448.544 4.993 40 0 IJABLO C[C@H]1CCCC[N@@H+]1c1ccc(N)cc1NC(=O)c1ccc(I)cc1 ZINC000226259036 569177854 /nfs/dbraw/zinc/17/78/54/569177854.db2.gz MCZGAGWDXRPUDQ-ZDUSSCGKSA-N 1 2 435.309 4.505 40 0 IJABLO C[C@H]1CCCC[N@H+]1c1ccc(N)cc1NC(=O)c1ccc(I)cc1 ZINC000226259036 569177855 /nfs/dbraw/zinc/17/78/55/569177855.db2.gz MCZGAGWDXRPUDQ-ZDUSSCGKSA-N 1 2 435.309 4.505 40 0 IJABLO COc1cccc(C[N@@H+]2CCCC[C@@H]2c2ncc(C(=O)Nc3ccccc3)c(C)n2)c1OC ZINC000019764819 569238716 /nfs/dbraw/zinc/23/87/16/569238716.db2.gz FIJUMPDYKKLEHK-JOCHJYFZSA-N 1 2 446.551 4.782 40 0 IJABLO COc1cccc(C[N@H+]2CCCC[C@@H]2c2ncc(C(=O)Nc3ccccc3)c(C)n2)c1OC ZINC000019764819 569238719 /nfs/dbraw/zinc/23/87/19/569238719.db2.gz FIJUMPDYKKLEHK-JOCHJYFZSA-N 1 2 446.551 4.782 40 0 IJABLO CC(C)(C)Nc1nc(Nc2ccc(I)cc2Cl)cc(C2CC2)[nH+]1 ZINC000328976708 569583006 /nfs/dbraw/zinc/58/30/06/569583006.db2.gz FPNQXXMWAANFHA-UHFFFAOYSA-N 1 2 442.732 5.566 40 0 IJABLO CC(C)c1ccccc1OC[C@@H](O)C[NH+]1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000034930114 519847185 /nfs/dbraw/zinc/84/71/85/519847185.db2.gz GZUZJIBZHURGIA-SANMLTNESA-N 1 2 444.619 4.957 40 0 IJABLO CN(Cc1ccccc1)C(=O)c1c[nH]nc1[C@@H]1CCCC[N@@H+]1Cc1ccc2ccccc2n1 ZINC000257253654 556712076 /nfs/dbraw/zinc/71/20/76/556712076.db2.gz JZSXPEZWZHVIMT-VWLOTQADSA-N 1 2 439.563 4.957 40 0 IJABLO CN(Cc1ccccc1)C(=O)c1c[nH]nc1[C@@H]1CCCC[N@H+]1Cc1ccc2ccccc2n1 ZINC000257253654 556712079 /nfs/dbraw/zinc/71/20/79/556712079.db2.gz JZSXPEZWZHVIMT-VWLOTQADSA-N 1 2 439.563 4.957 40 0 IJABLO C/C(=C\c1ccccc1)C[N@@H+]1CCO[C@@H](c2cc(CCOc3ccccc3F)n(C)n2)C1 ZINC000257288200 556715644 /nfs/dbraw/zinc/71/56/44/556715644.db2.gz PTHSFYHGPACUDQ-YNZBZNKJSA-N 1 2 435.543 4.658 40 0 IJABLO C/C(=C\c1ccccc1)C[N@H+]1CCO[C@@H](c2cc(CCOc3ccccc3F)n(C)n2)C1 ZINC000257288200 556715646 /nfs/dbraw/zinc/71/56/46/556715646.db2.gz PTHSFYHGPACUDQ-YNZBZNKJSA-N 1 2 435.543 4.658 40 0 IJABLO O=C([C@@H]1CCCCO1)N1CCC[C@H](c2[nH+]c(Nc3cccc(F)c3)n3ccsc23)C1 ZINC000019294201 556734254 /nfs/dbraw/zinc/73/42/54/556734254.db2.gz XWTZTMQSXWHDHE-YJBOKZPZSA-N 1 2 428.533 4.554 40 0 IJABLO Cc1noc(C)c1C(=O)N1CCC[C@H](c2cc(Oc3ccc(N(C)C)cc3)cc(C)[nH+]2)C1 ZINC000019570193 556810056 /nfs/dbraw/zinc/81/00/56/556810056.db2.gz YXBCCIGZYLUNJD-IBGZPJMESA-N 1 2 434.540 4.873 40 0 IJABLO CN(C)C(=O)c1sc2ccccc2c1[C@H]1C[N@H+](Cc2ccnc3ccccc23)CCO1 ZINC000019696784 556853646 /nfs/dbraw/zinc/85/36/46/556853646.db2.gz DCLYRCHPJYUISR-OAQYLSRUSA-N 1 2 431.561 4.725 40 0 IJABLO CN(C)C(=O)c1sc2ccccc2c1[C@H]1C[N@@H+](Cc2ccnc3ccccc23)CCO1 ZINC000019696784 556853648 /nfs/dbraw/zinc/85/36/48/556853648.db2.gz DCLYRCHPJYUISR-OAQYLSRUSA-N 1 2 431.561 4.725 40 0 IJABLO CC(C)NC(=O)c1sc2ncccc2c1[C@H]1C[N@H+](Cc2ccc3ncccc3c2)CCO1 ZINC000019702996 556861819 /nfs/dbraw/zinc/86/18/19/556861819.db2.gz QGLCWSHYIHUCTC-OAQYLSRUSA-N 1 2 446.576 4.556 40 0 IJABLO CC(C)NC(=O)c1sc2ncccc2c1[C@H]1C[N@@H+](Cc2ccc3ncccc3c2)CCO1 ZINC000019702996 556861822 /nfs/dbraw/zinc/86/18/22/556861822.db2.gz QGLCWSHYIHUCTC-OAQYLSRUSA-N 1 2 446.576 4.556 40 0 IJABLO Cc1cc(N2CC[C@@H](c3cc(C(=O)N(C)C)c4ccccc4n3)C2)nc(-c2ccccc2)[nH+]1 ZINC000072352665 556925200 /nfs/dbraw/zinc/92/52/00/556925200.db2.gz CVUDPCVRVBUOOW-HXUWFJFHSA-N 1 2 437.547 4.696 40 0 IJABLO COc1cc(C)c(C[N@H+](C)Cc2nc(C)c3c(n2)N(CCC(C)C)C(=O)CC3)c(C)c1C ZINC000072370980 556937049 /nfs/dbraw/zinc/93/70/49/556937049.db2.gz JEPQFLDVCVYAAQ-UHFFFAOYSA-N 1 2 438.616 4.676 40 0 IJABLO COc1cc(C)c(C[N@@H+](C)Cc2nc(C)c3c(n2)N(CCC(C)C)C(=O)CC3)c(C)c1C ZINC000072370980 556937053 /nfs/dbraw/zinc/93/70/53/556937053.db2.gz JEPQFLDVCVYAAQ-UHFFFAOYSA-N 1 2 438.616 4.676 40 0 IJABLO Cc1nc2ccccc2n1Cc1cc(NCC2(c3cccc(C)c3)CCOCC2)nc(C)[nH+]1 ZINC000072373286 556946028 /nfs/dbraw/zinc/94/60/28/556946028.db2.gz PYGCTWTVOSQNBV-UHFFFAOYSA-N 1 2 441.579 4.960 40 0 IJABLO Cc1[nH+]ccn1Cc1ccccc1C(=O)N1CCC[C@@H](c2[nH]ncc2-c2cccc(F)c2)C1 ZINC000585261858 557197358 /nfs/dbraw/zinc/19/73/58/557197358.db2.gz VVFACWPHCLGONG-OAQYLSRUSA-N 1 2 443.526 4.789 40 0 IJABLO CC[N@H+](Cc1ccccc1)[C@@H](c1nnnn1C1CCCC1)c1cc2ccc(C)cc2[nH]c1=O ZINC000057584850 557249922 /nfs/dbraw/zinc/24/99/22/557249922.db2.gz XXXFONKVVLABDK-XMMPIXPASA-N 1 2 442.567 4.550 40 0 IJABLO CC[N@@H+](Cc1ccccc1)[C@@H](c1nnnn1C1CCCC1)c1cc2ccc(C)cc2[nH]c1=O ZINC000057584850 557249926 /nfs/dbraw/zinc/24/99/26/557249926.db2.gz XXXFONKVVLABDK-XMMPIXPASA-N 1 2 442.567 4.550 40 0 IJABLO CCCCOCc1cc(C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)ccc1OCC ZINC000224732917 557645431 /nfs/dbraw/zinc/64/54/31/557645431.db2.gz OOPPZXKGCNFJRH-FMIVXFBMSA-N 1 2 436.596 4.873 40 0 IJABLO Fc1ccc(-c2noc([C@@H]3Cc4[nH+]c[nH]c4CN3CCCc3ccccc3)n2)cc1Cl ZINC000015707276 560096715 /nfs/dbraw/zinc/09/67/15/560096715.db2.gz WFSDMNPURLOGPA-NRFANRHFSA-N 1 2 437.906 4.984 40 0 biogenic,in-vitro IJABLO O[C@@H]1C[C@@H](c2nc(-c3ccc(OC(F)(F)F)cc3)no2)[N@H+](Cc2ccc(Cl)cc2)C1 ZINC000015674238 560230929 /nfs/dbraw/zinc/23/09/29/560230929.db2.gz WBCMUYXXHGDGGH-WBVHZDCISA-N 1 2 439.821 4.597 40 0 biogenic,in-vitro IJABLO O[C@@H]1C[C@@H](c2nc(-c3ccc(OC(F)(F)F)cc3)no2)[N@@H+](Cc2ccc(Cl)cc2)C1 ZINC000015674238 560230930 /nfs/dbraw/zinc/23/09/30/560230930.db2.gz WBCMUYXXHGDGGH-WBVHZDCISA-N 1 2 439.821 4.597 40 0 biogenic,in-vitro IJABLO Cc1cc(Cc2cccc(C(F)(F)F)c2)cc([C@H]2C[N@H+](Cc3ccncc3)CCO2)n1 ZINC000257289954 568706857 /nfs/dbraw/zinc/70/68/57/568706857.db2.gz QAXJDKQNCMFACW-HSZRJFAPSA-N 1 2 427.470 4.968 40 0 IJABLO Cc1cc(Cc2cccc(C(F)(F)F)c2)cc([C@H]2C[N@@H+](Cc3ccncc3)CCO2)n1 ZINC000257289954 568706860 /nfs/dbraw/zinc/70/68/60/568706860.db2.gz QAXJDKQNCMFACW-HSZRJFAPSA-N 1 2 427.470 4.968 40 0 IJABLO CCNc1nc(Nc2ccc(C(F)(F)F)cc2Br)cc(-c2ccccc2)[nH+]1 ZINC000328958975 568807455 /nfs/dbraw/zinc/80/74/55/568807455.db2.gz ARPQXOUKMWYLOA-UHFFFAOYSA-N 1 2 437.263 4.944 40 0 IJABLO CC[C@H](C)Nc1nc(NCc2cccc(F)c2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000328963406 568807791 /nfs/dbraw/zinc/80/77/91/568807791.db2.gz BMQISVQSWQWMDT-AWEZNQCLSA-N 1 2 434.437 4.848 40 0 IJABLO CC(C)(C)Nc1nc(NCCc2ccncc2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000328986459 569582903 /nfs/dbraw/zinc/58/29/03/569582903.db2.gz HYVFAZQIZVOSHS-UHFFFAOYSA-N 1 2 431.462 5.302 40 0 IJABLO CC(C)[C@H](CO)Nc1nc(Nc2ccc(Br)c(F)c2)cc(-c2ccccc2)[nH+]1 ZINC000329072229 569583386 /nfs/dbraw/zinc/58/33/86/569583386.db2.gz ZWJFOLZOOGSSCI-IBGZPJMESA-N 1 2 445.336 5.218 40 0 IJABLO Cc1[nH+]cc(NC(=O)/C=C/c2ccc3c(c2)OCO3)n1-c1nc(-c2ccccc2)cs1 ZINC000035682904 527288970 /nfs/dbraw/zinc/28/89/70/527288970.db2.gz IEBFXPVPEDBNNK-CSKARUKUSA-N 1 2 430.489 4.685 40 0 IJABLO CCc1cccc(CC)c1NC(=O)COC(=O)C[NH+](Cc1ccccc1)Cc1ccccc1 ZINC000408671052 556060586 /nfs/dbraw/zinc/06/05/86/556060586.db2.gz SEMQQASOGZKZDG-UHFFFAOYSA-N 1 2 444.575 4.996 40 0 IJABLO Cc1sc2c([C@@H]3CCCN(C(=O)[C@H]4CCCO4)C3)[nH+]c(Nc3ccccc3F)n2c1C ZINC000019561710 556803039 /nfs/dbraw/zinc/80/30/39/556803039.db2.gz VSQJXBVGLYFDTG-VQIMIIECSA-N 1 2 442.560 4.780 40 0 IJABLO C[N@H+](CC(=O)N1CCC[C@H]1c1ccc(Cc2ccc(F)cc2)cn1)Cc1ccccc1F ZINC000019688488 556843174 /nfs/dbraw/zinc/84/31/74/556843174.db2.gz KEDAOYBKWBCSEM-VWLOTQADSA-N 1 2 435.518 4.746 40 0 IJABLO C[N@@H+](CC(=O)N1CCC[C@H]1c1ccc(Cc2ccc(F)cc2)cn1)Cc1ccccc1F ZINC000019688488 556843177 /nfs/dbraw/zinc/84/31/77/556843177.db2.gz KEDAOYBKWBCSEM-VWLOTQADSA-N 1 2 435.518 4.746 40 0 IJABLO CCCN1C(=O)CCc2c(C)nc([C@@H]3CCCC[N@@H+]3Cc3ccc4ncccc4c3)nc21 ZINC000019740956 556882211 /nfs/dbraw/zinc/88/22/11/556882211.db2.gz NNXUKUFIZBDDAT-QHCPKHFHSA-N 1 2 429.568 4.750 40 0 IJABLO CCCN1C(=O)CCc2c(C)nc([C@@H]3CCCC[N@H+]3Cc3ccc4ncccc4c3)nc21 ZINC000019740956 556882213 /nfs/dbraw/zinc/88/22/13/556882213.db2.gz NNXUKUFIZBDDAT-QHCPKHFHSA-N 1 2 429.568 4.750 40 0 IJABLO O=C(Nc1nccs1)c1cc([C@H]2C[N@H+](Cc3ccc(F)cc3)CCO2)nc2ccccc21 ZINC000019759503 556903058 /nfs/dbraw/zinc/90/30/58/556903058.db2.gz VAJNRIOUKGSBDU-JOCHJYFZSA-N 1 2 448.523 4.656 40 0 IJABLO O=C(Nc1nccs1)c1cc([C@H]2C[N@@H+](Cc3ccc(F)cc3)CCO2)nc2ccccc21 ZINC000019759503 556903063 /nfs/dbraw/zinc/90/30/63/556903063.db2.gz VAJNRIOUKGSBDU-JOCHJYFZSA-N 1 2 448.523 4.656 40 0 IJABLO C/C(=C\c1ccccc1)C[N@@H+](C)Cc1nc(C)c2c(n1)N(Cc1ccc(F)cc1)C(=O)CC2 ZINC000072371021 556936997 /nfs/dbraw/zinc/93/69/97/556936997.db2.gz SITLZXILNKFUKW-XDJHFCHBSA-N 1 2 444.554 4.939 40 0 IJABLO C/C(=C\c1ccccc1)C[N@H+](C)Cc1nc(C)c2c(n1)N(Cc1ccc(F)cc1)C(=O)CC2 ZINC000072371021 556937002 /nfs/dbraw/zinc/93/70/02/556937002.db2.gz SITLZXILNKFUKW-XDJHFCHBSA-N 1 2 444.554 4.939 40 0 IJABLO Cc1nc2ccccc2n1Cc1cc(NCC2(c3ccc(C)cc3)CCOCC2)nc(C)[nH+]1 ZINC000072373262 556946080 /nfs/dbraw/zinc/94/60/80/556946080.db2.gz VXYLABVMBBSHOG-UHFFFAOYSA-N 1 2 441.579 4.960 40 0 IJABLO O=C(C=Cc1c[nH]c[nH+]1)N1CCC[C@@H](c2cc3ccccc3c(Nc3nccs3)n2)C1 ZINC000585291270 557228660 /nfs/dbraw/zinc/22/86/60/557228660.db2.gz MPNJVRMARCOAGV-IWAYRVGRSA-N 1 2 430.537 4.577 40 0 IJABLO O[C@@H]1C[C@@H](c2nc(Cc3ccc(F)cc3Cl)no2)[N@H+](Cc2cc3ccccc3o2)C1 ZINC000015675144 560094969 /nfs/dbraw/zinc/09/49/69/560094969.db2.gz HYOQIVTUDHUYRY-APWZRJJASA-N 1 2 427.863 4.507 40 0 biogenic,in-vitro IJABLO O[C@@H]1C[C@@H](c2nc(Cc3ccc(F)cc3Cl)no2)[N@@H+](Cc2cc3ccccc3o2)C1 ZINC000015675144 560094971 /nfs/dbraw/zinc/09/49/71/560094971.db2.gz HYOQIVTUDHUYRY-APWZRJJASA-N 1 2 427.863 4.507 40 0 biogenic,in-vitro IJABLO O[C@@H]1C[C@@H](c2nc(-c3ccc(OC(F)(F)F)cc3)no2)[N@H+](Cc2cc3ccccc3o2)C1 ZINC000015674280 560230911 /nfs/dbraw/zinc/23/09/11/560230911.db2.gz UBTNKGFQZBBLES-QAPCUYQASA-N 1 2 445.397 4.689 40 0 biogenic,in-vitro IJABLO O[C@@H]1C[C@@H](c2nc(-c3ccc(OC(F)(F)F)cc3)no2)[N@@H+](Cc2cc3ccccc3o2)C1 ZINC000015674280 560230912 /nfs/dbraw/zinc/23/09/12/560230912.db2.gz UBTNKGFQZBBLES-QAPCUYQASA-N 1 2 445.397 4.689 40 0 biogenic,in-vitro IJABLO Cc1[nH+]c2ccccc2n1CC(=O)N1CCCC[C@@H]1c1ncc(Cc2ccc(F)cc2)o1 ZINC000257228369 568678090 /nfs/dbraw/zinc/67/80/90/568678090.db2.gz FTOANZWPQOZEHL-HSZRJFAPSA-N 1 2 432.499 4.816 40 0 IJABLO CCOc1ccc(COC)cc1C[N@@H+]1CCO[C@@H](c2ccc(Nc3ncccc3C)cn2)C1 ZINC000257279335 568701816 /nfs/dbraw/zinc/70/18/16/568701816.db2.gz OGCYEYCIYPXTHC-RUZDIDTESA-N 1 2 448.567 4.647 40 0 IJABLO CCOc1ccc(COC)cc1C[N@H+]1CCO[C@@H](c2ccc(Nc3ncccc3C)cn2)C1 ZINC000257279335 568701818 /nfs/dbraw/zinc/70/18/18/568701818.db2.gz OGCYEYCIYPXTHC-RUZDIDTESA-N 1 2 448.567 4.647 40 0 IJABLO CC(C)Nc1nc(NCc2cc(F)cc(F)c2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000329008156 568809225 /nfs/dbraw/zinc/80/92/25/568809225.db2.gz LQNSSJWWJCYJEG-UHFFFAOYSA-N 1 2 438.400 4.597 40 0 IJABLO Cc1cc(N2CC[C@H](c3c4cccnc4sc3C(=O)N(C)C)C2)nc(-c2ccccc2)[nH+]1 ZINC000019702113 569231694 /nfs/dbraw/zinc/23/16/94/569231694.db2.gz SOMXQVIEXUHURC-SFHVURJKSA-N 1 2 443.576 4.757 40 0 IJABLO COc1ccccc1C[N@@H+]1CCCC[C@H]1c1ncc(C(=O)NCc2ccc(F)cc2)c(C)n1 ZINC000019764415 569328886 /nfs/dbraw/zinc/32/88/86/569328886.db2.gz NWJVDSVGHFRCJK-QHCPKHFHSA-N 1 2 448.542 4.590 40 0 IJABLO COc1ccccc1C[N@H+]1CCCC[C@H]1c1ncc(C(=O)NCc2ccc(F)cc2)c(C)n1 ZINC000019764415 569328887 /nfs/dbraw/zinc/32/88/87/569328887.db2.gz NWJVDSVGHFRCJK-QHCPKHFHSA-N 1 2 448.542 4.590 40 0 IJABLO CC(C)[C@H](CO)Nc1nc(Nc2cccc(Br)c2)cc(-c2ccccc2)[nH+]1 ZINC000329062792 569583381 /nfs/dbraw/zinc/58/33/81/569583381.db2.gz WYZDKECRFNROJS-IBGZPJMESA-N 1 2 427.346 5.079 40 0 IJABLO O=C(c1ccc(CN2CCc3ccccc32)cc1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000020457378 526669518 /nfs/dbraw/zinc/66/95/18/526669518.db2.gz ARUVLLIGUYAGEV-RMKNXTFCSA-N 1 2 437.587 4.721 40 0 IJABLO Cc1nc(N(C)c2ccccc2)sc1C(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000022245557 526953503 /nfs/dbraw/zinc/95/35/03/526953503.db2.gz CLYYAYPEDMSZOB-FMIVXFBMSA-N 1 2 432.593 4.691 40 0 IJABLO O=C([O-])C[C@@H]1CC[N@H+](Cc2ccc(C(F)(F)F)cc2)C[C@@H]1Cc1[nH]c2ccc(F)cc2[nH+]1 ZINC000514288364 556624689 /nfs/dbraw/zinc/62/46/89/556624689.db2.gz BDMHQUMARHCSEO-HOTGVXAUSA-N 1 2 449.448 4.876 40 0 biogenic,in-vitro IJABLO O=C([O-])C[C@@H]1CC[N@@H+](Cc2ccc(C(F)(F)F)cc2)C[C@@H]1Cc1[nH]c2ccc(F)cc2[nH+]1 ZINC000514288364 556624692 /nfs/dbraw/zinc/62/46/92/556624692.db2.gz BDMHQUMARHCSEO-HOTGVXAUSA-N 1 2 449.448 4.876 40 0 biogenic,in-vitro IJABLO COCc1ccc(OC)c(C[N@@H+]2CCC[C@H]2c2cc3nc(C)cc(C(F)(F)F)n3n2)c1 ZINC000019116853 556700270 /nfs/dbraw/zinc/70/02/70/556700270.db2.gz HNGDPBPZJFOKSJ-SFHVURJKSA-N 1 2 434.462 4.549 40 0 IJABLO COCc1ccc(OC)c(C[N@H+]2CCC[C@H]2c2cc3nc(C)cc(C(F)(F)F)n3n2)c1 ZINC000019116853 556700271 /nfs/dbraw/zinc/70/02/71/556700271.db2.gz HNGDPBPZJFOKSJ-SFHVURJKSA-N 1 2 434.462 4.549 40 0 IJABLO COc1ccc([C@H]2CN(C(C)=O)CC[N@@H+]2Cc2cccc(-c3ccccc3OC)c2)cc1 ZINC000257314841 556703845 /nfs/dbraw/zinc/70/38/45/556703845.db2.gz UYSJXCZLISXOFV-AREMUKBSSA-N 1 2 430.548 4.776 40 0 IJABLO COc1ccc([C@H]2CN(C(C)=O)CC[N@H+]2Cc2cccc(-c3ccccc3OC)c2)cc1 ZINC000257314841 556703847 /nfs/dbraw/zinc/70/38/47/556703847.db2.gz UYSJXCZLISXOFV-AREMUKBSSA-N 1 2 430.548 4.776 40 0 IJABLO COc1ccc(C[C@H]2CCC[C@@H]3CN(C(=O)c4cccc(Cn5cc[nH+]c5)c4)C[C@@H]32)cc1 ZINC000257231943 556709358 /nfs/dbraw/zinc/70/93/58/556709358.db2.gz GIULJJZSHKSWJA-QIGHUWCUSA-N 1 2 429.564 4.671 40 0 IJABLO O=C(CSc1nnc(CCc2[nH]c3ccccc3[nH+]2)n1-c1ccccc1)c1ccccc1 ZINC000000924636 556752276 /nfs/dbraw/zinc/75/22/76/556752276.db2.gz HZLSJKXVQWLVKZ-UHFFFAOYSA-N 1 2 439.544 4.904 40 0 IJABLO CC[C@@H]1C[C@H](C(F)(F)F)n2nc([C@@H]3CCC[N@@H+]3Cc3cccc(OC)c3OC)cc2N1 ZINC000019520777 556777413 /nfs/dbraw/zinc/77/74/13/556777413.db2.gz LXNUEAOYXFVXNH-HHXXYDBFSA-N 1 2 438.494 4.935 40 0 IJABLO CC[C@@H]1C[C@H](C(F)(F)F)n2nc([C@@H]3CCC[N@H+]3Cc3cccc(OC)c3OC)cc2N1 ZINC000019520777 556777415 /nfs/dbraw/zinc/77/74/15/556777415.db2.gz LXNUEAOYXFVXNH-HHXXYDBFSA-N 1 2 438.494 4.935 40 0 IJABLO CCOc1ccc(C[N@@H+]2CCC[C@@H]2c2cc3nc(C)cc(C(F)(F)F)n3n2)cc1OC ZINC000019533838 556793490 /nfs/dbraw/zinc/79/34/90/556793490.db2.gz YRGKTBZZDNFRSC-QGZVFWFLSA-N 1 2 434.462 4.801 40 0 IJABLO CCOc1ccc(C[N@H+]2CCC[C@@H]2c2cc3nc(C)cc(C(F)(F)F)n3n2)cc1OC ZINC000019533838 556793494 /nfs/dbraw/zinc/79/34/94/556793494.db2.gz YRGKTBZZDNFRSC-QGZVFWFLSA-N 1 2 434.462 4.801 40 0 IJABLO Cc1[nH+]c2ccccn2c1CC(=O)N1CCC[C@H](c2ccc(Cc3cccc(F)c3)cn2)C1 ZINC000019690190 556845649 /nfs/dbraw/zinc/84/56/49/556845649.db2.gz HVQNLXBLRFGNFX-QFIPXVFZSA-N 1 2 442.538 4.716 40 0 IJABLO COc1ccc(NC(=O)c2ccc(C[NH+]3CCN(Cc4ccccc4)CC3)cc2)cc1Cl ZINC000408863310 556872605 /nfs/dbraw/zinc/87/26/05/556872605.db2.gz RAFWEGWDZHBSCD-UHFFFAOYSA-N 1 2 449.982 4.919 40 0 IJABLO COc1ccccc1-c1ccc(C[N@@H+]2CCC[C@@H]2c2nc(C)c3c(n2)N(C)C(=O)CC3)cc1 ZINC000019742110 556885850 /nfs/dbraw/zinc/88/58/50/556885850.db2.gz SLVGZMSTGWQWEB-HSZRJFAPSA-N 1 2 442.563 4.707 40 0 IJABLO COc1ccccc1-c1ccc(C[N@H+]2CCC[C@@H]2c2nc(C)c3c(n2)N(C)C(=O)CC3)cc1 ZINC000019742110 556885854 /nfs/dbraw/zinc/88/58/54/556885854.db2.gz SLVGZMSTGWQWEB-HSZRJFAPSA-N 1 2 442.563 4.707 40 0 IJABLO Cc1nn(C[C@@H](C)c2cc(NCC3(c4ccccc4)CCOCC3)nc(C)[nH+]2)c(C)c1C ZINC000072373177 556945782 /nfs/dbraw/zinc/94/57/82/556945782.db2.gz XIBGHOWKXIXEOH-GOSISDBHSA-N 1 2 433.600 4.871 40 0 IJABLO Cc1nc(NCC2(c3cccc(F)c3)CCOCC2)cc(CCn2ncc3ccccc32)[nH+]1 ZINC000072373310 556946319 /nfs/dbraw/zinc/94/63/19/556946319.db2.gz ZLCRXPLHXJPUIE-UHFFFAOYSA-N 1 2 445.542 4.677 40 0 IJABLO CC(C)c1cc(C(F)(F)F)c2c(n1)onc2[C@H]1CCCN(C(=O)[C@H](C)n2cc[nH+]c2)C1 ZINC000072390250 556960361 /nfs/dbraw/zinc/96/03/61/556960361.db2.gz WOUSWVCNXIZIKG-KBPBESRZSA-N 1 2 435.450 4.529 40 0 IJABLO Fc1ccc(-c2cnc3c(c2)[C@H]([NH+]2CCCC2)n2nc(-c4cccnc4)nc2S3)cc1 ZINC000072396323 556969251 /nfs/dbraw/zinc/96/92/51/556969251.db2.gz WIIOYPMBHRNIEK-JOCHJYFZSA-N 1 2 430.512 4.649 40 0 IJABLO CC(C)Oc1ccc(NC(=O)[C@H]2c3c([nH+]cn3C(C)C)CCN2Cc2ccccc2)cc1 ZINC000096147228 557176863 /nfs/dbraw/zinc/17/68/63/557176863.db2.gz HTWDFFPQXOHMOK-RUZDIDTESA-N 1 2 432.568 4.989 40 0 IJABLO COc1ccc(CN2Cc3[nH]c[nH+]c3C[C@H]2c2nc(-c3ccc4ccccc4c3)no2)cc1 ZINC000015675644 560094816 /nfs/dbraw/zinc/09/48/16/560094816.db2.gz KMBXTEPLEXLBNY-DEOSSOPVSA-N 1 2 437.503 4.921 40 0 biogenic,in-vitro IJABLO Cc1[nH+]c2ccccc2n1CC(=O)N1CCC[C@H]1c1ncc(Cc2ccccc2Cl)o1 ZINC000257206056 568667873 /nfs/dbraw/zinc/66/78/73/568667873.db2.gz BBPXSTLQZNEGPJ-QFIPXVFZSA-N 1 2 434.927 4.941 40 0 IJABLO CNc1ncccc1C[N@@H+]1CCO[C@@H](c2ccc(Cc3cccc(C(F)(F)F)c3)cn2)C1 ZINC000257281513 568702782 /nfs/dbraw/zinc/70/27/82/568702782.db2.gz OPOKKPAIWNYYPJ-JOCHJYFZSA-N 1 2 442.485 4.701 40 0 IJABLO CNc1ncccc1C[N@H+]1CCO[C@@H](c2ccc(Cc3cccc(C(F)(F)F)c3)cn2)C1 ZINC000257281513 568702785 /nfs/dbraw/zinc/70/27/85/568702785.db2.gz OPOKKPAIWNYYPJ-JOCHJYFZSA-N 1 2 442.485 4.701 40 0 IJABLO Cc1nc(Nc2cccc([C@H]3C[N@H+](Cc4c(C)nn(C(C)C)c4C)CCO3)n2)sc1C ZINC000257285086 568704357 /nfs/dbraw/zinc/70/43/57/568704357.db2.gz PFORFKYNZIYYII-OAQYLSRUSA-N 1 2 440.617 4.866 40 0 IJABLO Cc1nc(Nc2cccc([C@H]3C[N@@H+](Cc4c(C)nn(C(C)C)c4C)CCO3)n2)sc1C ZINC000257285086 568704359 /nfs/dbraw/zinc/70/43/59/568704359.db2.gz PFORFKYNZIYYII-OAQYLSRUSA-N 1 2 440.617 4.866 40 0 IJABLO Cc1cc(Cc2cccc(C(F)(F)F)c2)cc([C@@H]2C[N@H+](Cc3cccnc3)CCO2)n1 ZINC000257288149 568705799 /nfs/dbraw/zinc/70/57/99/568705799.db2.gz PTBKVNBLESSWOS-QHCPKHFHSA-N 1 2 427.470 4.968 40 0 IJABLO Cc1cc(Cc2cccc(C(F)(F)F)c2)cc([C@@H]2C[N@@H+](Cc3cccnc3)CCO2)n1 ZINC000257288149 568705801 /nfs/dbraw/zinc/70/58/01/568705801.db2.gz PTBKVNBLESSWOS-QHCPKHFHSA-N 1 2 427.470 4.968 40 0 IJABLO CCCCC[C@]1(O)CC[N@H+](CC(=O)Nc2ccc(C)c(F)c2)C[C@@H]1Oc1ccccc1 ZINC000257334167 568726048 /nfs/dbraw/zinc/72/60/48/568726048.db2.gz YEURVTAAZVOEEB-ZCYQVOJMSA-N 1 2 428.548 4.537 40 0 IJABLO CCCCC[C@]1(O)CC[N@@H+](CC(=O)Nc2ccc(C)c(F)c2)C[C@@H]1Oc1ccccc1 ZINC000257334167 568726050 /nfs/dbraw/zinc/72/60/50/568726050.db2.gz YEURVTAAZVOEEB-ZCYQVOJMSA-N 1 2 428.548 4.537 40 0 IJABLO CC[C@@H](C)Nc1nc(NCc2ccc(F)cc2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000328961050 568807745 /nfs/dbraw/zinc/80/77/45/568807745.db2.gz BANBPIVNSCAZPC-CQSZACIVSA-N 1 2 434.437 4.848 40 0 IJABLO CC(C)Nc1nc(NCc2ccccc2Cl)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000328986923 568808576 /nfs/dbraw/zinc/80/85/76/568808576.db2.gz HZBKFMXUXKCFJO-UHFFFAOYSA-N 1 2 436.865 4.972 40 0 IJABLO Cc1cc(C)cc(C2(C(=O)N3CCC[C@@H](Cc4cccn5cc[nH+]c45)CC3)CCOCC2)c1 ZINC000221972826 569256363 /nfs/dbraw/zinc/25/63/63/569256363.db2.gz XVMXRADPNRZGFG-HSZRJFAPSA-N 1 2 445.607 4.871 40 0 IJABLO CCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1cccc(Cl)c1 ZINC000261365283 569315898 /nfs/dbraw/zinc/31/58/98/569315898.db2.gz RCIVXEOQULSKQX-NRFANRHFSA-O 1 2 441.964 4.596 40 0 IJABLO Cc1ccc(Nc2cc(-c3ccccc3)[nH+]c(N[C@H](CO)C(C)C)n2)c(Br)c1 ZINC000329044247 569584314 /nfs/dbraw/zinc/58/43/14/569584314.db2.gz SVOWHDKDDTXJQY-HXUWFJFHSA-N 1 2 441.373 5.387 40 0 IJABLO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NS(=O)(=O)c4ccc(C)cc4)cc3n2)cc1 ZINC000020611033 520880236 /nfs/dbraw/zinc/88/02/36/520880236.db2.gz ZGVYOHUJOVTCIW-UHFFFAOYSA-N 1 2 449.580 4.684 40 0 IJABLO O=C(Nc1ccc(Cl)cc1C(=O)c1ccccc1)c1ccc(C[NH+]2CCOCC2)cc1 ZINC000408563849 555917173 /nfs/dbraw/zinc/91/71/73/555917173.db2.gz BDMUEAVHJSKYAW-UHFFFAOYSA-N 1 2 434.923 4.656 40 0 IJABLO Cc1nc2n(n1)C(=O)C([C@@H](c1cccc(Br)c1)[NH+]1C[C@@H](C)C[C@H](C)C1)S2 ZINC000036370388 556306854 /nfs/dbraw/zinc/30/68/54/556306854.db2.gz WYPPPDHNUJGYLT-MQIPJXDCSA-N 1 2 435.391 4.635 40 0 IJABLO CCOc1cc(C[N@@H+]2CCC[C@@H]2c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](C)N3)ccc1OC ZINC000019532009 556792371 /nfs/dbraw/zinc/79/23/71/556792371.db2.gz REWLGOGBIISOEJ-WIBUTAKZSA-N 1 2 438.494 4.935 40 0 IJABLO CCOc1cc(C[N@H+]2CCC[C@@H]2c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](C)N3)ccc1OC ZINC000019532009 556792373 /nfs/dbraw/zinc/79/23/73/556792373.db2.gz REWLGOGBIISOEJ-WIBUTAKZSA-N 1 2 438.494 4.935 40 0 IJABLO CCOc1cc(C[N@@H+]2CCC[C@H]2c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](C)N3)ccc1OC ZINC000019532011 556792603 /nfs/dbraw/zinc/79/26/03/556792603.db2.gz REWLGOGBIISOEJ-CFLQYTFWSA-N 1 2 438.494 4.935 40 0 IJABLO CCOc1cc(C[N@H+]2CCC[C@H]2c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](C)N3)ccc1OC ZINC000019532011 556792605 /nfs/dbraw/zinc/79/26/05/556792605.db2.gz REWLGOGBIISOEJ-CFLQYTFWSA-N 1 2 438.494 4.935 40 0 IJABLO CCOc1cc([C@@H]2[NH2+][C@H](c3ncccc3C)Cc3cc(OC)c(OC)cc32)ccc1OC ZINC000019532167 556792677 /nfs/dbraw/zinc/79/26/77/556792677.db2.gz OJEUOLVCSUJYBO-FNZWTVRRSA-N 1 2 434.536 4.791 40 0 IJABLO CCOc1ccc(C[N@@H+]2CCC[C@H]2c2cc3nc(C)cc(C(F)(F)F)n3n2)cc1OC ZINC000019533840 556793601 /nfs/dbraw/zinc/79/36/01/556793601.db2.gz YRGKTBZZDNFRSC-KRWDZBQOSA-N 1 2 434.462 4.801 40 0 IJABLO CCOc1ccc(C[N@H+]2CCC[C@H]2c2cc3nc(C)cc(C(F)(F)F)n3n2)cc1OC ZINC000019533840 556793604 /nfs/dbraw/zinc/79/36/04/556793604.db2.gz YRGKTBZZDNFRSC-KRWDZBQOSA-N 1 2 434.462 4.801 40 0 IJABLO CCOc1cc2c(cc1C[N@@H+]1CCC[C@H]1c1ncc(C(=O)N3CCCCC3)c(C)n1)CCC2 ZINC000019756121 556899462 /nfs/dbraw/zinc/89/94/62/556899462.db2.gz FTFDFUONQOZFHF-DEOSSOPVSA-N 1 2 448.611 4.636 40 0 IJABLO CCOc1cc2c(cc1C[N@H+]1CCC[C@H]1c1ncc(C(=O)N3CCCCC3)c(C)n1)CCC2 ZINC000019756121 556899466 /nfs/dbraw/zinc/89/94/66/556899466.db2.gz FTFDFUONQOZFHF-DEOSSOPVSA-N 1 2 448.611 4.636 40 0 IJABLO COc1cc2c(cc1C[N@@H+]1CCC[C@@H]1c1ncc(C(=O)N3CCCCC3)c(C)n1)CCCC2 ZINC000019756123 556899562 /nfs/dbraw/zinc/89/95/62/556899562.db2.gz GCVMYLCNVQAQME-XMMPIXPASA-N 1 2 448.611 4.636 40 0 IJABLO COc1cc2c(cc1C[N@H+]1CCC[C@@H]1c1ncc(C(=O)N3CCCCC3)c(C)n1)CCCC2 ZINC000019756123 556899564 /nfs/dbraw/zinc/89/95/64/556899564.db2.gz GCVMYLCNVQAQME-XMMPIXPASA-N 1 2 448.611 4.636 40 0 IJABLO COc1ccc(C[N@@H+]2CCCC[C@@H]2c2ncc(C(=O)NCc3ccc(F)cc3)c(C)n2)cc1 ZINC000019764736 556909260 /nfs/dbraw/zinc/90/92/60/556909260.db2.gz QTBCZDQPCHUHRK-XMMPIXPASA-N 1 2 448.542 4.590 40 0 IJABLO COc1ccc(C[N@H+]2CCCC[C@@H]2c2ncc(C(=O)NCc3ccc(F)cc3)c(C)n2)cc1 ZINC000019764736 556909264 /nfs/dbraw/zinc/90/92/64/556909264.db2.gz QTBCZDQPCHUHRK-XMMPIXPASA-N 1 2 448.542 4.590 40 0 IJABLO Cc1nc([C@@H]2CCCC[N@H+]2Cc2cn(C)c3ccc(F)cc23)ncc1C(=O)N1CCCCC1 ZINC000019765708 556910537 /nfs/dbraw/zinc/91/05/37/556910537.db2.gz YDEYMHCUSPOUCG-DEOSSOPVSA-N 1 2 449.574 4.769 40 0 IJABLO Cc1nc([C@@H]2CCCC[N@@H+]2Cc2cn(C)c3ccc(F)cc23)ncc1C(=O)N1CCCCC1 ZINC000019765708 556910542 /nfs/dbraw/zinc/91/05/42/556910542.db2.gz YDEYMHCUSPOUCG-DEOSSOPVSA-N 1 2 449.574 4.769 40 0 IJABLO O=C1C[C@H]([NH+]2CCC(c3nc4ccccc4s3)CC2)C(=O)N1c1ccc(F)c(Cl)c1 ZINC000100153632 557244017 /nfs/dbraw/zinc/24/40/17/557244017.db2.gz JUXDLVAYKRZNHF-SFHVURJKSA-N 1 2 443.931 4.600 40 0 IJABLO CC(C)(C)OC(=O)N1CCN(c2ccc([C@@H]3CCCCN3C(=O)OC(C)(C)C)c[nH+]2)CC1 ZINC000072216430 557342967 /nfs/dbraw/zinc/34/29/67/557342967.db2.gz WKCSXQBXCDDJTI-IBGZPJMESA-N 1 2 446.592 4.601 40 0 IJABLO Cc1nc2ccc(C(=O)N3CCO[C@H](c4ccc(Nc5[nH+]cccc5C)cn4)C3)cc2s1 ZINC000257289171 568706214 /nfs/dbraw/zinc/70/62/14/568706214.db2.gz PXIHHMZARMJQBG-NRFANRHFSA-N 1 2 445.548 4.660 40 0 IJABLO CCCNC(=O)CCc1c(C)nc2cc([C@@H]3CCC[N@@H+]3Cc3csc(C)c3)nn2c1C ZINC000257299864 568711058 /nfs/dbraw/zinc/71/10/58/568711058.db2.gz RRZBXKZSEQMOKP-QFIPXVFZSA-N 1 2 439.629 4.512 40 0 IJABLO CCCNC(=O)CCc1c(C)nc2cc([C@@H]3CCC[N@H+]3Cc3csc(C)c3)nn2c1C ZINC000257299864 568711061 /nfs/dbraw/zinc/71/10/61/568711061.db2.gz RRZBXKZSEQMOKP-QFIPXVFZSA-N 1 2 439.629 4.512 40 0 IJABLO Cc1cnc(Nc2cc(C)nc([C@H]3C[N@H+](Cc4c(C)nn(C(C)C)c4C)CCO3)c2)s1 ZINC000257336899 568727339 /nfs/dbraw/zinc/72/73/39/568727339.db2.gz YQMVEZPIBIKLDS-JOCHJYFZSA-N 1 2 440.617 4.866 40 0 IJABLO Cc1cnc(Nc2cc(C)nc([C@H]3C[N@@H+](Cc4c(C)nn(C(C)C)c4C)CCO3)c2)s1 ZINC000257336899 568727341 /nfs/dbraw/zinc/72/73/41/568727341.db2.gz YQMVEZPIBIKLDS-JOCHJYFZSA-N 1 2 440.617 4.866 40 0 IJABLO COC(=O)c1ccc([C@@H]2[C@@H](C(=O)c3ccccc3)[C@@H](C)Nc3[nH+]c4ccccc4n32)cc1 ZINC000016608253 568925393 /nfs/dbraw/zinc/92/53/93/568925393.db2.gz XWJKIFFAXWAYSB-UZFJHSOTSA-N 1 2 425.488 4.725 40 0 IJABLO CC(C)[C@@H](CO)Nc1nc(Nc2ccc(C(F)(F)F)cc2C(F)(F)F)cc(C2CC2)[nH+]1 ZINC000329031727 569583284 /nfs/dbraw/zinc/58/32/84/569583284.db2.gz QKNCICMHSFIOQX-MRXNPFEDSA-N 1 2 448.411 5.564 40 0 IJABLO C[C@@H]1Cc2ccccc2N1C(=O)CSc1[nH+]cnc2c1cnn2-c1ccc(Cl)cc1 ZINC000001346674 555691565 /nfs/dbraw/zinc/69/15/65/555691565.db2.gz BNRFOQXTSRCCMH-CQSZACIVSA-N 1 2 435.940 4.539 40 0 IJABLO Cc1cccc(C[N@@H+]2CCc3nc(-c4cccnc4)nc(Nc4ccc(F)cc4)c3C2)n1 ZINC000019236305 556720722 /nfs/dbraw/zinc/72/07/22/556720722.db2.gz HZZCOMDFTNRUDJ-UHFFFAOYSA-N 1 2 426.499 4.683 40 0 IJABLO Cc1cccc(C[N@H+]2CCc3nc(-c4cccnc4)nc(Nc4ccc(F)cc4)c3C2)n1 ZINC000019236305 556720723 /nfs/dbraw/zinc/72/07/23/556720723.db2.gz HZZCOMDFTNRUDJ-UHFFFAOYSA-N 1 2 426.499 4.683 40 0 IJABLO O=C([C@H]1CCCCO1)N1CCC[C@@H](c2[nH+]c(Nc3cccc(F)c3)n3ccsc23)C1 ZINC000019294203 556734142 /nfs/dbraw/zinc/73/41/42/556734142.db2.gz XWTZTMQSXWHDHE-CRAIPNDOSA-N 1 2 428.533 4.554 40 0 IJABLO O=C([C@H]1CCCCO1)N1CCC[C@H](c2[nH+]c(Nc3cccc(F)c3)n3ccsc23)C1 ZINC000019294204 556734215 /nfs/dbraw/zinc/73/42/15/556734215.db2.gz XWTZTMQSXWHDHE-MAUKXSAKSA-N 1 2 428.533 4.554 40 0 IJABLO CCc1cc(C(F)(F)F)n2nc([C@H]3CCC[N@@H+]3Cc3ccc(OCCOC)cc3)cc2n1 ZINC000019522342 556779692 /nfs/dbraw/zinc/77/96/92/556779692.db2.gz YQNABKORCJKGSR-HXUWFJFHSA-N 1 2 448.489 4.673 40 0 IJABLO CCc1cc(C(F)(F)F)n2nc([C@H]3CCC[N@H+]3Cc3ccc(OCCOC)cc3)cc2n1 ZINC000019522342 556779694 /nfs/dbraw/zinc/77/96/94/556779694.db2.gz YQNABKORCJKGSR-HXUWFJFHSA-N 1 2 448.489 4.673 40 0 IJABLO CCOc1ccc(C[N@@H+]2CCC[C@@H]2c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](C)N3)cc1OC ZINC000019533834 556793685 /nfs/dbraw/zinc/79/36/85/556793685.db2.gz ZRDWSWQJNQHSDK-WIBUTAKZSA-N 1 2 438.494 4.935 40 0 IJABLO CCOc1ccc(C[N@H+]2CCC[C@@H]2c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](C)N3)cc1OC ZINC000019533834 556793689 /nfs/dbraw/zinc/79/36/89/556793689.db2.gz ZRDWSWQJNQHSDK-WIBUTAKZSA-N 1 2 438.494 4.935 40 0 IJABLO COc1ccc(C(=O)N2CCC[C@H](c3[nH+]c(Nc4ccccc4)n4ccsc34)C2)cn1 ZINC000019561849 556803266 /nfs/dbraw/zinc/80/32/66/556803266.db2.gz XPJMILQWWULUQR-KRWDZBQOSA-N 1 2 433.537 4.563 40 0 IJABLO Nc1ccc(-c2ccc([C@H]3CCCN(C(=O)c4cc5ccc(Cl)cc5[nH]4)C3)nc2)c[nH+]1 ZINC000019689225 556843987 /nfs/dbraw/zinc/84/39/87/556843987.db2.gz HUCRZSKZQVNHCW-SFHVURJKSA-N 1 2 431.927 4.880 40 0 IJABLO Cc1nc([C@@H]2CCCC[N@@H+]2Cc2ccc(F)cc2)ncc1C(=O)NCc1ccc(F)cc1 ZINC000019765008 556909589 /nfs/dbraw/zinc/90/95/89/556909589.db2.gz UXTRYPVQZZCGTF-QHCPKHFHSA-N 1 2 436.506 4.720 40 0 IJABLO Cc1nc([C@@H]2CCCC[N@H+]2Cc2ccc(F)cc2)ncc1C(=O)NCc1ccc(F)cc1 ZINC000019765008 556909592 /nfs/dbraw/zinc/90/95/92/556909592.db2.gz UXTRYPVQZZCGTF-QHCPKHFHSA-N 1 2 436.506 4.720 40 0 IJABLO COc1cc(C)ccc1OCC(=O)N1CCC[C@@H](c2ccc(Nc3cccc(C)[nH+]3)cn2)C1 ZINC000072353367 556926334 /nfs/dbraw/zinc/92/63/34/556926334.db2.gz AWPDYWJGTOMVCT-HXUWFJFHSA-N 1 2 446.551 4.631 40 0 IJABLO Cc1nc(NCC2(c3ccccc3)CCOCC2)cc(CCn2ncc3ccccc32)[nH+]1 ZINC000072373325 556946287 /nfs/dbraw/zinc/94/62/87/556946287.db2.gz YBPKEKKVHUKJRQ-UHFFFAOYSA-N 1 2 427.552 4.538 40 0 IJABLO Cc1cnc(NC(=O)C[N@@H+]2CC[C@@H](c3cc(Cc4cccc(Cl)c4)cc(C)n3)C2)s1 ZINC000072374735 556948730 /nfs/dbraw/zinc/94/87/30/556948730.db2.gz ABIGPSGTKHGCGS-LJQANCHMSA-N 1 2 441.000 4.827 40 0 IJABLO Cc1cnc(NC(=O)C[N@H+]2CC[C@@H](c3cc(Cc4cccc(Cl)c4)cc(C)n3)C2)s1 ZINC000072374735 556948733 /nfs/dbraw/zinc/94/87/33/556948733.db2.gz ABIGPSGTKHGCGS-LJQANCHMSA-N 1 2 441.000 4.827 40 0 IJABLO CC(C)Oc1ccc(NC(=O)[C@@H]2c3c([nH+]cn3C(C)C)CCN2Cc2ccccc2)cc1 ZINC000096147229 557176983 /nfs/dbraw/zinc/17/69/83/557176983.db2.gz HTWDFFPQXOHMOK-VWLOTQADSA-N 1 2 432.568 4.989 40 0 IJABLO CCOC(=O)c1c(NC(=O)C2CC[NH+](c3ccc(C)cc3)CC2)sc2c1CCCC2 ZINC000219856241 557270318 /nfs/dbraw/zinc/27/03/18/557270318.db2.gz HKYVQPYNLJIWOL-UHFFFAOYSA-N 1 2 426.582 4.967 40 0 IJABLO CCCOC(CC(C)C)(CC(C)C)C(=O)Nc1ccc(OCC[NH+]2CCOCC2)cc1 ZINC000225742095 557771569 /nfs/dbraw/zinc/77/15/69/557771569.db2.gz VSOTYZYKTOYVOE-UHFFFAOYSA-N 1 2 434.621 4.594 40 0 IJABLO O=C(c1snnc1-c1cccs1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000225789794 557778113 /nfs/dbraw/zinc/77/81/13/557778113.db2.gz VIDSKAKNFMFRGH-UHFFFAOYSA-N 1 2 446.601 4.814 40 0 IJABLO Cc1cccc(C2(C(=O)N3CCC[C@H](Cc4cccn5cc[nH+]c45)CC3)CCOCC2)c1 ZINC000257211406 568670382 /nfs/dbraw/zinc/67/03/82/568670382.db2.gz BYTORIBVQOERJS-QFIPXVFZSA-N 1 2 431.580 4.562 40 0 IJABLO Clc1ccc(OCCc2cc([C@H]3C[N@H+](Cc4ccnc5ccccc45)CCO3)n[nH]2)cc1 ZINC000257240778 568683932 /nfs/dbraw/zinc/68/39/32/568683932.db2.gz HVELKJUZCVLQGN-RUZDIDTESA-N 1 2 448.954 4.806 40 0 IJABLO Clc1ccc(OCCc2cc([C@H]3C[N@@H+](Cc4ccnc5ccccc45)CCO3)n[nH]2)cc1 ZINC000257240778 568683935 /nfs/dbraw/zinc/68/39/35/568683935.db2.gz HVELKJUZCVLQGN-RUZDIDTESA-N 1 2 448.954 4.806 40 0 IJABLO Cc1[nH+]c2ccccc2n1CC(=O)N1CCC[C@@H](c2ncc(Cc3cccc(Cl)c3)o2)C1 ZINC000257252444 568689505 /nfs/dbraw/zinc/68/95/05/568689505.db2.gz JUUAHCYIUJPFNU-LJQANCHMSA-N 1 2 448.954 4.983 40 0 IJABLO C[N@H+](CC(=O)N1CCC[C@@H]1c1ncc(Cc2ccccc2Cl)o1)Cc1ccccc1F ZINC000257320855 568720094 /nfs/dbraw/zinc/72/00/94/568720094.db2.gz VYWUYZCJAAADPX-JOCHJYFZSA-N 1 2 441.934 4.853 40 0 IJABLO C[N@@H+](CC(=O)N1CCC[C@@H]1c1ncc(Cc2ccccc2Cl)o1)Cc1ccccc1F ZINC000257320855 568720098 /nfs/dbraw/zinc/72/00/98/568720098.db2.gz VYWUYZCJAAADPX-JOCHJYFZSA-N 1 2 441.934 4.853 40 0 IJABLO O=C([C@H](c1ccccc1)C1CCCCC1)N1CCOC[C@@H](Cc2ccc3[nH+]ccn3c2)C1 ZINC000257331276 568724995 /nfs/dbraw/zinc/72/49/95/568724995.db2.gz XSCPIXUAYYPIMP-BKMJKUGQSA-N 1 2 431.580 4.716 40 0 IJABLO CCCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1ccccc1 ZINC000261363078 568733093 /nfs/dbraw/zinc/73/30/93/568733093.db2.gz FVOGWRVZDFUHSQ-QHCPKHFHSA-O 1 2 435.573 4.723 40 0 IJABLO CSc1n[n+]2c(c(=O)[nH]1)-c1cc(Cl)ccc1N(C(C)=O)[C@@H]2c1cccc2ccccc21 ZINC000261365219 568733435 /nfs/dbraw/zinc/73/34/35/568733435.db2.gz QUQKVFOEHBRUHK-QFIPXVFZSA-O 1 2 449.943 4.579 40 0 IJABLO CCCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1ccsc1 ZINC000261366450 568733892 /nfs/dbraw/zinc/73/38/92/568733892.db2.gz ZVBFSHANKDVCGG-NRFANRHFSA-O 1 2 441.602 4.784 40 0 IJABLO COc1cccc(C[N@@H+]2CCC[C@H]2c2nc(C)c3c(n2)N(Cc2ccccc2)C(=O)CC3)c1 ZINC000019742009 569328284 /nfs/dbraw/zinc/32/82/84/569328284.db2.gz DWXDSBZTVJNPBD-DEOSSOPVSA-N 1 2 442.563 4.610 40 0 IJABLO COc1cccc(C[N@H+]2CCC[C@H]2c2nc(C)c3c(n2)N(Cc2ccccc2)C(=O)CC3)c1 ZINC000019742009 569328285 /nfs/dbraw/zinc/32/82/85/569328285.db2.gz DWXDSBZTVJNPBD-DEOSSOPVSA-N 1 2 442.563 4.610 40 0 IJABLO O=C(C[N@H+]1CCC[C@@H](c2cccc(Cc3ccccc3Cl)n2)C1)Nc1nccs1 ZINC000072348914 526750501 /nfs/dbraw/zinc/75/05/01/526750501.db2.gz ZBBMVSIMGRMKLT-QGZVFWFLSA-N 1 2 426.973 4.600 40 0 IJABLO O=C(C[N@@H+]1CCC[C@@H](c2cccc(Cc3ccccc3Cl)n2)C1)Nc1nccs1 ZINC000072348914 526750509 /nfs/dbraw/zinc/75/05/09/526750509.db2.gz ZBBMVSIMGRMKLT-QGZVFWFLSA-N 1 2 426.973 4.600 40 0 IJABLO Cc1nc(Nc2ccc(F)cc2)sc1C(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000022246112 527002545 /nfs/dbraw/zinc/00/25/45/527002545.db2.gz YWPPAVXKHDTMAD-VMPITWQZSA-N 1 2 436.556 4.805 40 0 IJABLO O=S1(=O)[C@H](c2ccccc2)[C@H]([NH+]2CCCCC2)[C@@H]1[C@@H](c1ccccc1)N1CCCCC1 ZINC000004973111 556024807 /nfs/dbraw/zinc/02/48/07/556024807.db2.gz KJCFJAOAXVRAHX-ZJSPYRCASA-N 1 2 438.637 4.606 40 0 IJABLO COc1ccc([C@@H]2CN(C(C)=O)CC[N@@H+]2Cc2cccc(-c3ccccc3OC)c2)cc1 ZINC000257314842 556703782 /nfs/dbraw/zinc/70/37/82/556703782.db2.gz UYSJXCZLISXOFV-SANMLTNESA-N 1 2 430.548 4.776 40 0 IJABLO COc1ccc([C@@H]2CN(C(C)=O)CC[N@H+]2Cc2cccc(-c3ccccc3OC)c2)cc1 ZINC000257314842 556703787 /nfs/dbraw/zinc/70/37/87/556703787.db2.gz UYSJXCZLISXOFV-SANMLTNESA-N 1 2 430.548 4.776 40 0 IJABLO Cc1cc(C)c2cc(C[N@H+](Cc3nnnn3C3CCCCC3)C3CCCC3)c(=O)[nH]c2c1 ZINC000000927356 556753892 /nfs/dbraw/zinc/75/38/92/556753892.db2.gz AXYISFDFHNJFBD-UHFFFAOYSA-N 1 2 434.588 4.581 40 0 IJABLO Cc1cc(C)c2cc(C[N@@H+](Cc3nnnn3C3CCCCC3)C3CCCC3)c(=O)[nH]c2c1 ZINC000000927356 556753895 /nfs/dbraw/zinc/75/38/95/556753895.db2.gz AXYISFDFHNJFBD-UHFFFAOYSA-N 1 2 434.588 4.581 40 0 IJABLO O=C(C[NH+]1CCN(c2nc(-c3ccc(F)cc3)cs2)CC1)Nc1cccc2ccccc21 ZINC000001337140 556776870 /nfs/dbraw/zinc/77/68/70/556776870.db2.gz LENZPAOOJSIVBN-UHFFFAOYSA-N 1 2 446.551 4.863 40 0 IJABLO COc1ccc(Cl)cc1NC(=O)C[NH+]1CCC(c2nc3ccc(Cl)cc3[nH]2)CC1 ZINC000001359051 556785892 /nfs/dbraw/zinc/78/58/92/556785892.db2.gz KTRNYPLVMVAAMC-UHFFFAOYSA-N 1 2 433.339 4.696 40 0 IJABLO Cc1cc(Cc2ccccc2C)cc([C@H]2CCC[N@H+]2CC(=O)Nc2ccnn2C(C)C)n1 ZINC000019692064 556848227 /nfs/dbraw/zinc/84/82/27/556848227.db2.gz MLMDUEZRYMWUQU-XMMPIXPASA-N 1 2 431.584 4.842 40 0 IJABLO Cc1cc(Cc2ccccc2C)cc([C@H]2CCC[N@@H+]2CC(=O)Nc2ccnn2C(C)C)n1 ZINC000019692064 556848231 /nfs/dbraw/zinc/84/82/31/556848231.db2.gz MLMDUEZRYMWUQU-XMMPIXPASA-N 1 2 431.584 4.842 40 0 IJABLO CN(C)C(=O)c1sc2ccccc2c1[C@@H]1C[N@H+](Cc2ccc3ncccc3c2)CCO1 ZINC000019697682 556855312 /nfs/dbraw/zinc/85/53/12/556855312.db2.gz ORMBTKZOBJITIS-NRFANRHFSA-N 1 2 431.561 4.725 40 0 IJABLO CN(C)C(=O)c1sc2ccccc2c1[C@@H]1C[N@@H+](Cc2ccc3ncccc3c2)CCO1 ZINC000019697682 556855315 /nfs/dbraw/zinc/85/53/15/556855315.db2.gz ORMBTKZOBJITIS-NRFANRHFSA-N 1 2 431.561 4.725 40 0 IJABLO CC(C)NC(=O)c1sc2ncccc2c1[C@H]1C[N@H+](Cc2ccnc3ccccc23)CCO1 ZINC000019702896 556861597 /nfs/dbraw/zinc/86/15/97/556861597.db2.gz YZRPUFOEGDSLMK-OAQYLSRUSA-N 1 2 446.576 4.556 40 0 IJABLO CC(C)NC(=O)c1sc2ncccc2c1[C@H]1C[N@@H+](Cc2ccnc3ccccc23)CCO1 ZINC000019702896 556861601 /nfs/dbraw/zinc/86/16/01/556861601.db2.gz YZRPUFOEGDSLMK-OAQYLSRUSA-N 1 2 446.576 4.556 40 0 IJABLO Cc1ccccc1C[N@@H+]1CCCC[C@H]1c1nc(C)c2c(n1)N(Cc1ccccn1)C(=O)CC2 ZINC000019703399 556861955 /nfs/dbraw/zinc/86/19/55/556861955.db2.gz AADLGEULLQKFDD-DEOSSOPVSA-N 1 2 441.579 4.695 40 0 IJABLO Cc1ccccc1C[N@H+]1CCCC[C@H]1c1nc(C)c2c(n1)N(Cc1ccccn1)C(=O)CC2 ZINC000019703399 556861958 /nfs/dbraw/zinc/86/19/58/556861958.db2.gz AADLGEULLQKFDD-DEOSSOPVSA-N 1 2 441.579 4.695 40 0 IJABLO COc1ccc(Cl)cc1NC(=O)c1ccc(C[NH+]2CCN(Cc3ccccc3)CC2)cc1 ZINC000408875459 556876421 /nfs/dbraw/zinc/87/64/21/556876421.db2.gz FUMVRALFLYDSAV-UHFFFAOYSA-N 1 2 449.982 4.919 40 0 IJABLO CCCN1C(=O)CCc2c(C)nc([C@@H]3CCCC[N@@H+]3Cc3cccc4ncccc34)nc21 ZINC000019741208 556882819 /nfs/dbraw/zinc/88/28/19/556882819.db2.gz AEDSZDOKWMPFLY-QHCPKHFHSA-N 1 2 429.568 4.750 40 0 IJABLO CCCN1C(=O)CCc2c(C)nc([C@@H]3CCCC[N@H+]3Cc3cccc4ncccc34)nc21 ZINC000019741208 556882824 /nfs/dbraw/zinc/88/28/24/556882824.db2.gz AEDSZDOKWMPFLY-QHCPKHFHSA-N 1 2 429.568 4.750 40 0 IJABLO COc1ccc(-c2c(C)nn3c2ncc2c3C[C@H]3CC[C@@H]2[N@@H+]3Cc2ccccc2)cc1OC ZINC000072337355 556910348 /nfs/dbraw/zinc/91/03/48/556910348.db2.gz MXBCXFYGXYXIQK-IRLDBZIGSA-N 1 2 440.547 4.984 40 0 IJABLO COc1ccc(-c2c(C)nn3c2ncc2c3C[C@H]3CC[C@@H]2[N@H+]3Cc2ccccc2)cc1OC ZINC000072337355 556910350 /nfs/dbraw/zinc/91/03/50/556910350.db2.gz MXBCXFYGXYXIQK-IRLDBZIGSA-N 1 2 440.547 4.984 40 0 IJABLO Cc1cc(-c2ccc(N)[nH+]c2)cc([C@H]2CCCN(C(=O)c3cc4cc(F)ccc4n3C)C2)n1 ZINC000072353674 556927646 /nfs/dbraw/zinc/92/76/46/556927646.db2.gz KIGNECTXCOXZOP-SFHVURJKSA-N 1 2 443.526 4.685 40 0 IJABLO Cc1nn(C[C@H](C)c2cc(NCC3(c4ccccc4)CCOCC3)nc(C)[nH+]2)c(C)c1C ZINC000072373178 556945856 /nfs/dbraw/zinc/94/58/56/556945856.db2.gz XIBGHOWKXIXEOH-SFHVURJKSA-N 1 2 433.600 4.871 40 0 IJABLO Cc1cccc(Nc2ccc(C3CCN(C(=O)CCN(C)c4ccccc4F)CC3)nc2)[nH+]1 ZINC000072374360 556947918 /nfs/dbraw/zinc/94/79/18/556947918.db2.gz HAULOODJOMQGAB-UHFFFAOYSA-N 1 2 447.558 4.900 40 0 IJABLO O=C(Nc1ccc(N2CC[NH+](Cc3ccccc3Cl)CC2)c(Cl)c1)C(F)(F)F ZINC000040717936 557121216 /nfs/dbraw/zinc/12/12/16/557121216.db2.gz QBSICCXWXQNVMT-UHFFFAOYSA-N 1 2 432.273 4.816 40 0 IJABLO CC(C)(C)OC(=O)NCC1CCN(c2[nH+]c3ccccc3n2Cc2ccc(F)cc2)CC1 ZINC000095087885 557156105 /nfs/dbraw/zinc/15/61/05/557156105.db2.gz QLWWDLQRGPXGQX-UHFFFAOYSA-N 1 2 438.547 4.965 40 0 IJABLO Cc1cnc(Nc2cccc(C3CC[NH+](CC(=O)Nc4c(F)cccc4F)CC3)n2)s1 ZINC000585263461 557203662 /nfs/dbraw/zinc/20/36/62/557203662.db2.gz KNWJWLRNYVCKIA-UHFFFAOYSA-N 1 2 443.523 4.686 40 0 IJABLO CC(C)Oc1ccc(C[NH2+][C@H](c2cc(=O)n3[nH]c(C4CCOCC4)cc3n2)C(C)C)cc1 ZINC000100730066 557272523 /nfs/dbraw/zinc/27/25/23/557272523.db2.gz XDKOQDTZBLBAOX-VWLOTQADSA-N 1 2 438.572 4.603 40 0 IJABLO Clc1ccc(OCCc2cc([C@@H]3C[N@H+](Cc4ccnc5ccccc45)CCO3)n[nH]2)cc1 ZINC000257240779 568684150 /nfs/dbraw/zinc/68/41/50/568684150.db2.gz HVELKJUZCVLQGN-VWLOTQADSA-N 1 2 448.954 4.806 40 0 IJABLO Clc1ccc(OCCc2cc([C@@H]3C[N@@H+](Cc4ccnc5ccccc45)CCO3)n[nH]2)cc1 ZINC000257240779 568684152 /nfs/dbraw/zinc/68/41/52/568684152.db2.gz HVELKJUZCVLQGN-VWLOTQADSA-N 1 2 448.954 4.806 40 0 IJABLO O=c1[nH]c(SCc2ccccc2)n[n+]2c1-c1ccccc1N[C@H]2c1ccc(O)c(Cl)c1 ZINC000261365884 568733770 /nfs/dbraw/zinc/73/37/70/568733770.db2.gz VZWMNXQPBIVTOT-OAQYLSRUSA-O 1 2 449.943 4.760 40 0 IJABLO CCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1ccccc1C ZINC000261366297 568733812 /nfs/dbraw/zinc/73/38/12/568733812.db2.gz YQWNLPCZZQXWMC-HSZRJFAPSA-O 1 2 435.573 4.641 40 0 IJABLO CNc1nc(Nc2ccc(C)c(C(F)(F)F)c2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000329012537 568809302 /nfs/dbraw/zinc/80/93/02/568809302.db2.gz MKAJASVQYGPECJ-UHFFFAOYSA-N 1 2 442.363 4.999 40 0 IJABLO COc1ccccc1C[N@@H+]1CCCC[C@H]1c1ncc(C(=O)Nc2ccccc2OC)c(C)n1 ZINC000019755855 569328606 /nfs/dbraw/zinc/32/86/06/569328606.db2.gz RBXMYCMIUQCNKW-QFIPXVFZSA-N 1 2 446.551 4.782 40 0 IJABLO COc1ccccc1C[N@H+]1CCCC[C@H]1c1ncc(C(=O)Nc2ccccc2OC)c(C)n1 ZINC000019755855 569328607 /nfs/dbraw/zinc/32/86/07/569328607.db2.gz RBXMYCMIUQCNKW-QFIPXVFZSA-N 1 2 446.551 4.782 40 0 IJABLO COc1ccc(C[N@@H+]2CCCC[C@@H]2c2ncc(C(=O)Nc3ccccc3F)c(C)n2)cc1 ZINC000019764765 569329000 /nfs/dbraw/zinc/32/90/00/569329000.db2.gz VQCABNXVIXRFTD-HSZRJFAPSA-N 1 2 434.515 4.912 40 0 IJABLO COc1ccc(C[N@H+]2CCCC[C@@H]2c2ncc(C(=O)Nc3ccccc3F)c(C)n2)cc1 ZINC000019764765 569329001 /nfs/dbraw/zinc/32/90/01/569329001.db2.gz VQCABNXVIXRFTD-HSZRJFAPSA-N 1 2 434.515 4.912 40 0 IJABLO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=O)COc4ccccc4F)cc3n2)cc1 ZINC000020611055 520879901 /nfs/dbraw/zinc/87/99/01/520879901.db2.gz PCPIMIRZEBIQRW-UHFFFAOYSA-N 1 2 447.514 4.732 40 0 IJABLO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccc5c(c4)OCO5)cc3n2)cc1 ZINC000020611028 520880780 /nfs/dbraw/zinc/88/07/80/520880780.db2.gz XLXXBTIQJKWJMI-UHFFFAOYSA-N 1 2 443.507 4.556 40 0 IJABLO CC[C@H](c1nnnn1C(C)(C)C)[N@H+](Cc1ccccc1)Cc1cc2ccc(C)cc2[nH]c1=O ZINC000001374088 556793051 /nfs/dbraw/zinc/79/30/51/556793051.db2.gz HQUXGUNHKNIBID-HSZRJFAPSA-N 1 2 444.583 4.732 40 0 IJABLO CC[C@H](c1nnnn1C(C)(C)C)[N@@H+](Cc1ccccc1)Cc1cc2ccc(C)cc2[nH]c1=O ZINC000001374088 556793055 /nfs/dbraw/zinc/79/30/55/556793055.db2.gz HQUXGUNHKNIBID-HSZRJFAPSA-N 1 2 444.583 4.732 40 0 IJABLO Cc1nc([C@@H]2CCCC[N@@H+]2Cc2ccc(F)cc2)nc2c1CCC(=O)N2Cc1ccccn1 ZINC000019695826 556852782 /nfs/dbraw/zinc/85/27/82/556852782.db2.gz FPTUEZNLYNQMBV-QHCPKHFHSA-N 1 2 445.542 4.526 40 0 IJABLO Cc1nc([C@@H]2CCCC[N@H+]2Cc2ccc(F)cc2)nc2c1CCC(=O)N2Cc1ccccn1 ZINC000019695826 556852785 /nfs/dbraw/zinc/85/27/85/556852785.db2.gz FPTUEZNLYNQMBV-QHCPKHFHSA-N 1 2 445.542 4.526 40 0 IJABLO Cc1ccccc1C[N@@H+]1CCCC[C@@H]1c1nc(C)c2c(n1)N(Cc1ccccn1)C(=O)CC2 ZINC000019703397 556861885 /nfs/dbraw/zinc/86/18/85/556861885.db2.gz AADLGEULLQKFDD-XMMPIXPASA-N 1 2 441.579 4.695 40 0 IJABLO Cc1ccccc1C[N@H+]1CCCC[C@@H]1c1nc(C)c2c(n1)N(Cc1ccccn1)C(=O)CC2 ZINC000019703397 556861889 /nfs/dbraw/zinc/86/18/89/556861889.db2.gz AADLGEULLQKFDD-XMMPIXPASA-N 1 2 441.579 4.695 40 0 IJABLO CC(=O)N[C@@H](C)c1ccc(C(=O)C[NH+]2CCC3(C=Cc4cc(C)c(C)cc4O3)CC2)cc1 ZINC000072341873 556914352 /nfs/dbraw/zinc/91/43/52/556914352.db2.gz MOUHFRNWKJRFJT-FQEVSTJZSA-N 1 2 432.564 4.624 40 0 IJABLO Cc1ccc[nH+]c1Nc1ccc([C@H]2CCCN2S(=O)(=O)Cc2cccc(Cl)c2)nc1 ZINC000072353167 556925671 /nfs/dbraw/zinc/92/56/71/556925671.db2.gz KNSYNVZWULDVOI-OAQYLSRUSA-N 1 2 442.972 4.849 40 0 IJABLO Cc1ccc2n[nH]c(C(=O)N3CCC[C@@H]3c3cc(Nc4ccc(F)cn4)cc(C)[nH+]3)c2c1 ZINC000072372752 556944284 /nfs/dbraw/zinc/94/42/84/556944284.db2.gz QYRVSFRGEBVJEH-OAQYLSRUSA-N 1 2 430.487 4.830 40 0 IJABLO O=C(c1cccs1)N1Cc2[nH+]c[nH]c2C[C@H]1c1nc(-c2ccc3ccccc3c2)no1 ZINC000015675932 560094935 /nfs/dbraw/zinc/09/49/35/560094935.db2.gz CLHQXWAZYWFALD-IBGZPJMESA-N 1 2 427.489 4.614 40 0 biogenic,in-vitro IJABLO O=C(c1cccs1)N1Cc2[nH]c[nH+]c2C[C@H]1c1nc(-c2ccc3ccccc3c2)no1 ZINC000015675932 560094936 /nfs/dbraw/zinc/09/49/36/560094936.db2.gz CLHQXWAZYWFALD-IBGZPJMESA-N 1 2 427.489 4.614 40 0 biogenic,in-vitro IJABLO Cc1[nH+]c2ccccc2n1CC(=O)N1CCC[C@H]1c1ncc(Cc2ccc(Cl)cc2)o1 ZINC000257275504 568700069 /nfs/dbraw/zinc/70/00/69/568700069.db2.gz NPRCSOXJORHQIQ-QFIPXVFZSA-N 1 2 434.927 4.941 40 0 IJABLO Cc1ccc2n[nH]c(C(=O)N3CCC[C@H](c4cc(Nc5nccs5)cc(C)[nH+]4)C3)c2c1 ZINC000257321204 568720561 /nfs/dbraw/zinc/72/05/61/568720561.db2.gz WAPGGBDPXTYLAL-INIZCTEOSA-N 1 2 432.553 4.795 40 0 IJABLO CC[C@H](C)Nc1nc(Nc2ccc(C(F)(F)F)cc2Br)cc(C2CC2)[nH+]1 ZINC000328969982 568807926 /nfs/dbraw/zinc/80/79/26/568807926.db2.gz DHWMCZRROHTNHN-JTQLQIEISA-N 1 2 429.284 4.933 40 0 IJABLO Cc1cc(N2CC[C@@H](c3c4cccnc4sc3C(=O)N(C)C)C2)nc(-c2ccccc2)[nH+]1 ZINC000019702111 569231665 /nfs/dbraw/zinc/23/16/65/569231665.db2.gz SOMXQVIEXUHURC-GOSISDBHSA-N 1 2 443.576 4.757 40 0 IJABLO CCCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1cccs1 ZINC000261363792 569315769 /nfs/dbraw/zinc/31/57/69/569315769.db2.gz IGPHDYYGUQJYSF-NRFANRHFSA-O 1 2 441.602 4.784 40 0 IJABLO COc1c(C)cccc1C[N@@H+]1CCC[C@H]1c1ncc(C(=O)NCc2ccc(F)cc2)c(C)n1 ZINC000019754998 569328587 /nfs/dbraw/zinc/32/85/87/569328587.db2.gz LDTPCHAKFWBOIL-QHCPKHFHSA-N 1 2 448.542 4.508 40 0 IJABLO COc1c(C)cccc1C[N@H+]1CCC[C@H]1c1ncc(C(=O)NCc2ccc(F)cc2)c(C)n1 ZINC000019754998 569328588 /nfs/dbraw/zinc/32/85/88/569328588.db2.gz LDTPCHAKFWBOIL-QHCPKHFHSA-N 1 2 448.542 4.508 40 0 IJABLO CC(=O)Nc1ccc(C[N@@H+]2CCCC[C@@H]2c2ncc(C(=O)Nc3ccccc3)c(C)n2)cc1 ZINC000019764798 569329031 /nfs/dbraw/zinc/32/90/31/569329031.db2.gz FDTWUGBOMWVXHO-XMMPIXPASA-N 1 2 443.551 4.723 40 0 IJABLO CC(=O)Nc1ccc(C[N@H+]2CCCC[C@@H]2c2ncc(C(=O)Nc3ccccc3)c(C)n2)cc1 ZINC000019764798 569329033 /nfs/dbraw/zinc/32/90/33/569329033.db2.gz FDTWUGBOMWVXHO-XMMPIXPASA-N 1 2 443.551 4.723 40 0 IJABLO Cc1cc2cccc3c2n1[C@H](C[NH+]1CCOCC1)[C@@H](C(=O)c1cccc2ccccc21)O3 ZINC000148645324 556122480 /nfs/dbraw/zinc/12/24/80/556122480.db2.gz UKXMKSJQEYVGMI-KCWPFWIISA-N 1 2 426.516 4.620 40 0 IJABLO CCCCCN1c2ccc(Br)cc2[C@@]2([NH2+]CCc3c4ccccc4[nH]c32)C1=O ZINC000013635299 556540808 /nfs/dbraw/zinc/54/08/08/556540808.db2.gz KMXIICSDVWMCCQ-QHCPKHFHSA-N 1 2 438.369 4.857 40 0 IJABLO C[C@@]1(O)CC[N@H+](Cc2ccccc2Cl)[C@@H](c2cccs2)[C@@H]1NC(=O)c1ccccc1 ZINC000514289866 556624312 /nfs/dbraw/zinc/62/43/12/556624312.db2.gz LANUMMIKMVNLKV-WPFOTENUSA-N 1 2 440.996 4.898 40 0 biogenic,in-vitro IJABLO C[C@@]1(O)CC[N@@H+](Cc2ccccc2Cl)[C@@H](c2cccs2)[C@@H]1NC(=O)c1ccccc1 ZINC000514289866 556624316 /nfs/dbraw/zinc/62/43/16/556624316.db2.gz LANUMMIKMVNLKV-WPFOTENUSA-N 1 2 440.996 4.898 40 0 biogenic,in-vitro IJABLO COc1ccccc1Cc1cnc([C@H]2CCCCN2C(=O)Cn2c(C)[nH+]c3ccccc32)o1 ZINC000257344527 556703400 /nfs/dbraw/zinc/70/34/00/556703400.db2.gz ZXRSMJBYHVPBDO-HSZRJFAPSA-N 1 2 444.535 4.686 40 0 IJABLO COc1ccc2[nH]c(=O)c(CNc3ccc(CCc4[nH+]c5ccccc5n4C)cc3)cc2c1 ZINC000019289929 556729570 /nfs/dbraw/zinc/72/95/70/556729570.db2.gz WUDVQTXDIUTLLI-UHFFFAOYSA-N 1 2 438.531 4.821 40 0 IJABLO O=C(CCCn1cc[nH+]c1)N1CCC[C@H](c2nc(-c3cccs3)cc(C(F)(F)F)n2)C1 ZINC000019344267 556742014 /nfs/dbraw/zinc/74/20/14/556742014.db2.gz PLQAMCZWEATMGS-HNNXBMFYSA-N 1 2 449.502 4.607 40 0 IJABLO CC(C)c1cc(C(F)(F)F)c2c(n1)onc2[C@@H]1CCCN(C(=O)CCCn2cc[nH+]c2)C1 ZINC000019452000 556762731 /nfs/dbraw/zinc/76/27/31/556762731.db2.gz ASLLTQCRCLYOAO-OAHLLOKOSA-N 1 2 449.477 4.748 40 0 IJABLO c1csc([C@@H](c2nnnn2Cc2ccccc2)[NH+]2CCC(Cc3ccccc3)CC2)c1 ZINC000001327775 556773420 /nfs/dbraw/zinc/77/34/20/556773420.db2.gz ZAYIHNSCOADTPN-DEOSSOPVSA-N 1 2 429.593 4.827 40 0 IJABLO CCOc1ccc(C[N@@H+]2CCC[C@H]2c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](C)N3)cc1OC ZINC000019533836 556793594 /nfs/dbraw/zinc/79/35/94/556793594.db2.gz ZRDWSWQJNQHSDK-CFLQYTFWSA-N 1 2 438.494 4.935 40 0 IJABLO CCOc1ccc(C[N@H+]2CCC[C@H]2c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](C)N3)cc1OC ZINC000019533836 556793596 /nfs/dbraw/zinc/79/35/96/556793596.db2.gz ZRDWSWQJNQHSDK-CFLQYTFWSA-N 1 2 438.494 4.935 40 0 IJABLO CNc1ncccc1C[N@@H+]1CCC[C@H]1c1cc(CCOc2ccc(C(F)(F)F)cc2)n[nH]1 ZINC000019703766 556862071 /nfs/dbraw/zinc/86/20/71/556862071.db2.gz GTVDRFFLABHQCO-NRFANRHFSA-N 1 2 445.489 4.824 40 0 IJABLO CNc1ncccc1C[N@H+]1CCC[C@H]1c1cc(CCOc2ccc(C(F)(F)F)cc2)n[nH]1 ZINC000019703766 556862075 /nfs/dbraw/zinc/86/20/75/556862075.db2.gz GTVDRFFLABHQCO-NRFANRHFSA-N 1 2 445.489 4.824 40 0 IJABLO Cc1cccnc1[C@@H](O)c1cccc(F)c1N1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000072340680 556912543 /nfs/dbraw/zinc/91/25/43/556912543.db2.gz LRKOJXUUOOPIIG-DEOSSOPVSA-N 1 2 425.935 4.586 40 0 IJABLO O=C(C[N@H+]1CCC[C@H]1c1cccc(Cc2ccc(C(F)(F)F)cc2)n1)Nc1nccs1 ZINC000072357705 556931553 /nfs/dbraw/zinc/93/15/53/556931553.db2.gz ZFDBRANVEPWTHT-IBGZPJMESA-N 1 2 446.498 4.923 40 0 IJABLO O=C(C[N@@H+]1CCC[C@H]1c1cccc(Cc2ccc(C(F)(F)F)cc2)n1)Nc1nccs1 ZINC000072357705 556931556 /nfs/dbraw/zinc/93/15/56/556931556.db2.gz ZFDBRANVEPWTHT-IBGZPJMESA-N 1 2 446.498 4.923 40 0 IJABLO Cc1ccc(C2(CNc3cc(CCn4ncc5ccccc54)[nH+]c(C)n3)CCOCC2)cc1 ZINC000072373261 556946138 /nfs/dbraw/zinc/94/61/38/556946138.db2.gz UIQYWCMKBAJKSY-UHFFFAOYSA-N 1 2 441.579 4.846 40 0 IJABLO CC(C)c1[nH+]ccn1-c1cccc([C@@H]2CCCN(C(=O)Cc3c[nH]c4ccccc34)C2)n1 ZINC000072378901 556957033 /nfs/dbraw/zinc/95/70/33/556957033.db2.gz LUVHBBXQJAVDDJ-LJQANCHMSA-N 1 2 427.552 4.821 40 0 IJABLO CC(C)c1cc(C(F)(F)F)c2c(n1)onc2[C@H]1CCCN(C(=O)C[C@H](C)n2cc[nH+]c2)C1 ZINC000072390246 556960456 /nfs/dbraw/zinc/96/04/56/556960456.db2.gz YMXFLSNPSVPFOJ-GJZGRUSLSA-N 1 2 449.477 4.919 40 0 IJABLO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=O)COc4ccccc4)cc3n2)c(C)c1 ZINC000008832210 557176570 /nfs/dbraw/zinc/17/65/70/557176570.db2.gz OHXRTRDCPNFLFJ-UHFFFAOYSA-N 1 2 443.551 4.901 40 0 IJABLO CC[N@H+](Cc1ccccc1)[C@H](c1nnnn1C1CCCC1)c1cc2ccc(C)cc2[nH]c1=O ZINC000057584848 557249803 /nfs/dbraw/zinc/24/98/03/557249803.db2.gz XXXFONKVVLABDK-DEOSSOPVSA-N 1 2 442.567 4.550 40 0 IJABLO CC[N@@H+](Cc1ccccc1)[C@H](c1nnnn1C1CCCC1)c1cc2ccc(C)cc2[nH]c1=O ZINC000057584848 557249807 /nfs/dbraw/zinc/24/98/07/557249807.db2.gz XXXFONKVVLABDK-DEOSSOPVSA-N 1 2 442.567 4.550 40 0 IJABLO Cc1ccc2cc(C[N@@H+](Cc3ccco3)[C@H](c3nnnn3C(C)(C)C)C(C)C)c(=O)[nH]c2c1 ZINC000013498491 557328022 /nfs/dbraw/zinc/32/80/22/557328022.db2.gz TTWGFZKANQOTSI-QFIPXVFZSA-N 1 2 448.571 4.571 40 0 IJABLO Cc1ccc2cc(C[N@H+](Cc3ccco3)[C@H](c3nnnn3C(C)(C)C)C(C)C)c(=O)[nH]c2c1 ZINC000013498491 557328026 /nfs/dbraw/zinc/32/80/26/557328026.db2.gz TTWGFZKANQOTSI-QFIPXVFZSA-N 1 2 448.571 4.571 40 0 IJABLO CC(C)(C)OC(=O)N1CCN(c2[nH+]cccc2[C@@H]2CCCCN2C(=O)OC(C)(C)C)CC1 ZINC000072216490 557343037 /nfs/dbraw/zinc/34/30/37/557343037.db2.gz AYQQKNPNTIMSBS-IBGZPJMESA-N 1 2 446.592 4.601 40 0 IJABLO COC(=O)Cn1c(C)c(C[N@H+](Cc2cccnc2)Cc2ccccc2F)c2ccccc21 ZINC000013569015 557347519 /nfs/dbraw/zinc/34/75/19/557347519.db2.gz UAMCSZKZOKYOGF-UHFFFAOYSA-N 1 2 431.511 4.859 40 0 IJABLO COC(=O)Cn1c(C)c(C[N@@H+](Cc2cccnc2)Cc2ccccc2F)c2ccccc21 ZINC000013569015 557347524 /nfs/dbraw/zinc/34/75/24/557347524.db2.gz UAMCSZKZOKYOGF-UHFFFAOYSA-N 1 2 431.511 4.859 40 0 IJABLO COc1ccc(OC)c(C[N@@H+](Cc2coc3ccc(Cl)cc3c2=O)C[C@H]2CCCO2)c1 ZINC000013994870 557401150 /nfs/dbraw/zinc/40/11/50/557401150.db2.gz FZOQSZZZUDGWMH-HXUWFJFHSA-N 1 2 443.927 4.645 40 0 IJABLO COc1ccc(OC)c(C[N@H+](Cc2coc3ccc(Cl)cc3c2=O)C[C@H]2CCCO2)c1 ZINC000013994870 557401152 /nfs/dbraw/zinc/40/11/52/557401152.db2.gz FZOQSZZZUDGWMH-HXUWFJFHSA-N 1 2 443.927 4.645 40 0 IJABLO O=C(c1ccc(-c2nc3ccc(Cl)cc3[nH]2)cc1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000225268165 557707094 /nfs/dbraw/zinc/70/70/94/557707094.db2.gz WSYOVEGHPGVJEK-UHFFFAOYSA-N 1 2 430.939 4.841 40 0 IJABLO O=C(C1CCCCC1)N1Cc2[nH+]c[nH]c2C[C@H]1c1nc(-c2ccc3ccccc3c2)no1 ZINC000015675924 560094851 /nfs/dbraw/zinc/09/48/51/560094851.db2.gz UDNGCPYWGQOOSX-QFIPXVFZSA-N 1 2 427.508 4.819 40 0 biogenic,in-vitro IJABLO O=C(C1CCCCC1)N1Cc2[nH]c[nH+]c2C[C@H]1c1nc(-c2ccc3ccccc3c2)no1 ZINC000015675924 560094853 /nfs/dbraw/zinc/09/48/53/560094853.db2.gz UDNGCPYWGQOOSX-QFIPXVFZSA-N 1 2 427.508 4.819 40 0 biogenic,in-vitro IJABLO Cc1[nH]c2ccc(CCC(=O)N3CCO[C@H](c4cccc(-c5cccc(F)c5)n4)C3)cc2[nH+]1 ZINC000257246670 568686996 /nfs/dbraw/zinc/68/69/96/568686996.db2.gz IVFKLMVZSBAULK-VWLOTQADSA-N 1 2 444.510 4.605 40 0 IJABLO Cc1[nH]c2cc(CCC(=O)N3CCO[C@H](c4cccc(-c5cccc(F)c5)n4)C3)ccc2[nH+]1 ZINC000257246670 568686997 /nfs/dbraw/zinc/68/69/97/568686997.db2.gz IVFKLMVZSBAULK-VWLOTQADSA-N 1 2 444.510 4.605 40 0 IJABLO C[N@H+](CC(=O)N1CCC(c2ccc(Cc3ccc(F)cc3)cn2)CC1)Cc1ccccc1F ZINC000257291730 568707676 /nfs/dbraw/zinc/70/76/76/568707676.db2.gz QIJREINFHSDQGU-UHFFFAOYSA-N 1 2 449.545 4.789 40 0 IJABLO C[N@@H+](CC(=O)N1CCC(c2ccc(Cc3ccc(F)cc3)cn2)CC1)Cc1ccccc1F ZINC000257291730 568707677 /nfs/dbraw/zinc/70/76/77/568707677.db2.gz QIJREINFHSDQGU-UHFFFAOYSA-N 1 2 449.545 4.789 40 0 IJABLO CCCNC(=O)CCc1c(C)nc2cc([C@H]3CCC[N@@H+]3Cc3csc(C)c3)nn2c1C ZINC000257299863 568711019 /nfs/dbraw/zinc/71/10/19/568711019.db2.gz RRZBXKZSEQMOKP-JOCHJYFZSA-N 1 2 439.629 4.512 40 0 IJABLO CCCNC(=O)CCc1c(C)nc2cc([C@H]3CCC[N@H+]3Cc3csc(C)c3)nn2c1C ZINC000257299863 568711022 /nfs/dbraw/zinc/71/10/22/568711022.db2.gz RRZBXKZSEQMOKP-JOCHJYFZSA-N 1 2 439.629 4.512 40 0 IJABLO C[N@H+](CC(=O)N1CCC[C@H]1c1ncc(Cc2ccccc2Cl)o1)Cc1ccccc1F ZINC000257320856 568720083 /nfs/dbraw/zinc/72/00/83/568720083.db2.gz VYWUYZCJAAADPX-QFIPXVFZSA-N 1 2 441.934 4.853 40 0 IJABLO C[N@@H+](CC(=O)N1CCC[C@H]1c1ncc(Cc2ccccc2Cl)o1)Cc1ccccc1F ZINC000257320856 568720086 /nfs/dbraw/zinc/72/00/86/568720086.db2.gz VYWUYZCJAAADPX-QFIPXVFZSA-N 1 2 441.934 4.853 40 0 IJABLO CCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1ccc(C)s1 ZINC000261362245 568733014 /nfs/dbraw/zinc/73/30/14/568733014.db2.gz CKKAYUDUMDFOPF-NRFANRHFSA-O 1 2 441.602 4.702 40 0 IJABLO Cc1ccc(-c2cs/c(=N\c3ccc(OC(F)F)cc3)n2CC[NH+]2CCOCC2)cc1 ZINC000015277268 568754286 /nfs/dbraw/zinc/75/42/86/568754286.db2.gz IHNHOHLGNZWDNB-RWEWTDSWSA-N 1 2 445.535 4.691 40 0 IJABLO FC(F)(F)Oc1cccc(-c2cc(NCc3ccccc3)nc(NC3CCCC3)[nH+]2)c1 ZINC000328997882 568808884 /nfs/dbraw/zinc/80/88/84/568808884.db2.gz JQBSNPIPTCSUSP-UHFFFAOYSA-N 1 2 428.458 4.853 40 0 IJABLO Brc1ccc(CNc2cc(-c3ccncc3)[nH+]c(NC3CCCCC3)n2)cc1 ZINC000329018810 568809510 /nfs/dbraw/zinc/80/95/10/568809510.db2.gz NSRRXYHSGZVEGJ-UHFFFAOYSA-N 1 2 438.373 4.502 40 0 IJABLO CC[C@@H](C)Nc1nc(Nc2ccc(Br)c(C(F)(F)F)c2)cc(C2CC2)[nH+]1 ZINC000329049014 568810261 /nfs/dbraw/zinc/81/02/61/568810261.db2.gz ULRRWIBAGBUMAY-SNVBAGLBSA-N 1 2 429.284 4.933 40 0 IJABLO COC(=O)c1ccc([C@@H]2[C@H](C(=O)c3ccccc3)[C@@H](C)Nc3[nH+]c4ccccc4n32)cc1 ZINC000016608255 568925457 /nfs/dbraw/zinc/92/54/57/568925457.db2.gz XWJKIFFAXWAYSB-ZGNKEGEESA-N 1 2 425.488 4.725 40 0 IJABLO C[C@H]1CCCC[N@@H+]1c1ccc(N)cc1NC(=O)c1cccc(I)c1 ZINC000226259172 569177860 /nfs/dbraw/zinc/17/78/60/569177860.db2.gz RVQGZNSEPJGBDJ-ZDUSSCGKSA-N 1 2 435.309 4.505 40 0 IJABLO C[C@H]1CCCC[N@H+]1c1ccc(N)cc1NC(=O)c1cccc(I)c1 ZINC000226259172 569177861 /nfs/dbraw/zinc/17/78/61/569177861.db2.gz RVQGZNSEPJGBDJ-ZDUSSCGKSA-N 1 2 435.309 4.505 40 0 IJABLO CC(C)[C@@H](CO)Nc1nc(NCc2ccccc2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000328991962 569583201 /nfs/dbraw/zinc/58/32/01/569583201.db2.gz ITUJEBLUYKBQOL-HXUWFJFHSA-N 1 2 446.473 5.083 40 0 IJABLO COc1ccc(CC(=O)Nc2c[nH+]c(C)n2-c2nc(-c3cccs3)cs2)cc1OC ZINC000035682733 523911435 /nfs/dbraw/zinc/91/14/35/523911435.db2.gz LNSRLYQQYNPHTO-UHFFFAOYSA-N 1 2 440.550 4.564 40 0 IJABLO O=C(c1cc2cc(Cl)cc(Cl)c2oc1=O)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000036636273 556599251 /nfs/dbraw/zinc/59/92/51/556599251.db2.gz VIYDVTVIZPPFDB-QPJJXVBHSA-N 1 2 443.330 4.571 40 0 IJABLO CCc1cccc(CC)c1NC(=O)CSc1[nH+]cnc2c1cnn2-c1ccc(C)cc1 ZINC000001346375 556779590 /nfs/dbraw/zinc/77/95/90/556779590.db2.gz PFWGGJZPVODLDJ-UHFFFAOYSA-N 1 2 431.565 4.980 40 0 IJABLO CCc1cc(C(F)(F)F)n2nc([C@@H]3CCC[N@@H+]3Cc3ccc(OCCOC)cc3)cc2n1 ZINC000019522341 556779723 /nfs/dbraw/zinc/77/97/23/556779723.db2.gz YQNABKORCJKGSR-FQEVSTJZSA-N 1 2 448.489 4.673 40 0 IJABLO CCc1cc(C(F)(F)F)n2nc([C@@H]3CCC[N@H+]3Cc3ccc(OCCOC)cc3)cc2n1 ZINC000019522341 556779725 /nfs/dbraw/zinc/77/97/25/556779725.db2.gz YQNABKORCJKGSR-FQEVSTJZSA-N 1 2 448.489 4.673 40 0 IJABLO CNC(=O)c1sc2ccccc2c1[C@H]1C[N@H+](Cc2cc3cccc(OC)c3o2)CCO1 ZINC000019697544 556854717 /nfs/dbraw/zinc/85/47/17/556854717.db2.gz MIAUIWKTHSDQHG-LJQANCHMSA-N 1 2 436.533 4.589 40 0 IJABLO CNC(=O)c1sc2ccccc2c1[C@H]1C[N@@H+](Cc2cc3cccc(OC)c3o2)CCO1 ZINC000019697544 556854720 /nfs/dbraw/zinc/85/47/20/556854720.db2.gz MIAUIWKTHSDQHG-LJQANCHMSA-N 1 2 436.533 4.589 40 0 IJABLO Cc1nc(NCC2(c3ccccc3)CCOCC2)cc(CCc2nc3ccccc3[nH]2)[nH+]1 ZINC000072373327 556946381 /nfs/dbraw/zinc/94/63/81/556946381.db2.gz SEXGNCJLQWPWMK-UHFFFAOYSA-N 1 2 427.552 4.607 40 0 IJABLO COc1cccc(OC)c1C(=O)N1CCC(c2ccc(Nc3[nH+]cccc3C)cn2)CC1 ZINC000072374191 556947466 /nfs/dbraw/zinc/94/74/66/556947466.db2.gz KPGVARYEHWULTO-UHFFFAOYSA-N 1 2 432.524 4.566 40 0 IJABLO Cc1sc2c([C@H]3CCCN(C(=O)c4cc[nH]n4)C3)[nH+]c(Nc3ccccc3F)n2c1C ZINC000072390988 556961297 /nfs/dbraw/zinc/96/12/97/556961297.db2.gz LAMLQFUVDBDIHC-HNNXBMFYSA-N 1 2 438.532 4.638 40 0 IJABLO Cc1sc2c([C@H]3CCCN(C(=O)c4ccn[nH]4)C3)[nH+]c(Nc3ccccc3F)n2c1C ZINC000072390988 556961299 /nfs/dbraw/zinc/96/12/99/556961299.db2.gz LAMLQFUVDBDIHC-HNNXBMFYSA-N 1 2 438.532 4.638 40 0 IJABLO Fc1ccc(-c2cnc3c(c2)[C@@H]([NH+]2CCCC2)n2nc(-c4ccncc4)nc2S3)cc1 ZINC000072396314 556969254 /nfs/dbraw/zinc/96/92/54/556969254.db2.gz PJKWOALRTWQSBW-QFIPXVFZSA-N 1 2 430.512 4.649 40 0 IJABLO Cc1[nH+]ccn1Cc1ccccc1C(=O)N1CCC[C@H](c2[nH]ncc2-c2cccc(F)c2)C1 ZINC000585261856 557197246 /nfs/dbraw/zinc/19/72/46/557197246.db2.gz VVFACWPHCLGONG-NRFANRHFSA-N 1 2 443.526 4.789 40 0 IJABLO CC[N@H+](Cc1ccccc1)[C@H](c1nnnn1C(C)(C)CC)c1cc2ccc(C)cc2[nH]c1=O ZINC000057589605 557249943 /nfs/dbraw/zinc/24/99/43/557249943.db2.gz XRLPBAIOAASVSC-QHCPKHFHSA-N 1 2 444.583 4.580 40 0 IJABLO CC[N@@H+](Cc1ccccc1)[C@H](c1nnnn1C(C)(C)CC)c1cc2ccc(C)cc2[nH]c1=O ZINC000057589605 557249948 /nfs/dbraw/zinc/24/99/48/557249948.db2.gz XRLPBAIOAASVSC-QHCPKHFHSA-N 1 2 444.583 4.580 40 0 IJABLO CCCC[C@H](c1nnnn1C1CCCCC1)[NH+]1CCN(c2nc3ccccc3s2)CC1 ZINC000057615706 557255322 /nfs/dbraw/zinc/25/53/22/557255322.db2.gz CBWAZHVPYJMNSC-HXUWFJFHSA-N 1 2 439.633 4.842 40 0 IJABLO COc1ccc(C[N@@H+](Cc2coc3ccc(Cl)cc3c2=O)C[C@@H]2CCCO2)c(OC)c1 ZINC000013994097 557401105 /nfs/dbraw/zinc/40/11/05/557401105.db2.gz OVFYFMXZMMYPAD-FQEVSTJZSA-N 1 2 443.927 4.645 40 0 IJABLO COc1ccc(C[N@H+](Cc2coc3ccc(Cl)cc3c2=O)C[C@@H]2CCCO2)c(OC)c1 ZINC000013994097 557401108 /nfs/dbraw/zinc/40/11/08/557401108.db2.gz OVFYFMXZMMYPAD-FQEVSTJZSA-N 1 2 443.927 4.645 40 0 IJABLO Cc1[nH+]c2ccccc2n1CC(=O)N1CCC[C@H](c2ncc(Cc3cccc(Cl)c3)o2)C1 ZINC000257252443 568689658 /nfs/dbraw/zinc/68/96/58/568689658.db2.gz JUUAHCYIUJPFNU-IBGZPJMESA-N 1 2 448.954 4.983 40 0 IJABLO Cc1csc(Nc2cccc([C@H]3C[N@H+](Cc4cn(C)c5ccc(F)cc45)CCO3)n2)n1 ZINC000257252675 568689888 /nfs/dbraw/zinc/68/98/88/568689888.db2.gz JVRIVVIHLJCGGG-OAQYLSRUSA-N 1 2 437.544 4.794 40 0 IJABLO Cc1csc(Nc2cccc([C@H]3C[N@@H+](Cc4cn(C)c5ccc(F)cc45)CCO3)n2)n1 ZINC000257252675 568689890 /nfs/dbraw/zinc/68/98/90/568689890.db2.gz JVRIVVIHLJCGGG-OAQYLSRUSA-N 1 2 437.544 4.794 40 0 IJABLO Cc1[nH+]c2ccccc2n1CC(=O)N1CCC[C@@H]1c1ncc(Cc2cccc(Cl)c2)o1 ZINC000257254695 568690718 /nfs/dbraw/zinc/69/07/18/568690718.db2.gz KEGWIFVRXSKGTG-JOCHJYFZSA-N 1 2 434.927 4.941 40 0 IJABLO COc1cccc2ccc(C[N@@H+]3CCO[C@H](c4ccc(Nc5ncccc5C)cn4)C3)nc21 ZINC000257344913 568730792 /nfs/dbraw/zinc/73/07/92/568730792.db2.gz ZZEBCUUYFQUWLD-DEOSSOPVSA-N 1 2 441.535 4.659 40 0 IJABLO COc1cccc2ccc(C[N@H+]3CCO[C@H](c4ccc(Nc5ncccc5C)cn4)C3)nc21 ZINC000257344913 568730796 /nfs/dbraw/zinc/73/07/96/568730796.db2.gz ZZEBCUUYFQUWLD-DEOSSOPVSA-N 1 2 441.535 4.659 40 0 IJABLO FC(F)(F)Oc1cccc(-c2cc(NCc3ccccn3)nc(NC3CCCCC3)[nH+]2)c1 ZINC000329022691 568809651 /nfs/dbraw/zinc/80/96/51/568809651.db2.gz OPTKNHIQWHUUNC-UHFFFAOYSA-N 1 2 443.473 4.638 40 0 IJABLO CC[C@H](C)Nc1nc(Nc2ccc(Br)c(C(F)(F)F)c2)cc(C2CC2)[nH+]1 ZINC000329049013 568810377 /nfs/dbraw/zinc/81/03/77/568810377.db2.gz ULRRWIBAGBUMAY-JTQLQIEISA-N 1 2 429.284 4.933 40 0 IJABLO COc1ccc2c(c1)c(C[N@@H+]1CCO[C@@H](c3ccc(-c4cc[nH]n4)cn3)C1)cn2C(C)C ZINC000019693630 569228970 /nfs/dbraw/zinc/22/89/70/569228970.db2.gz PISOPGKQUIBEBB-RUZDIDTESA-N 1 2 431.540 4.589 40 0 IJABLO COc1ccc2c(c1)c(C[N@H+]1CCO[C@@H](c3ccc(-c4cc[nH]n4)cn3)C1)cn2C(C)C ZINC000019693630 569228971 /nfs/dbraw/zinc/22/89/71/569228971.db2.gz PISOPGKQUIBEBB-RUZDIDTESA-N 1 2 431.540 4.589 40 0 IJABLO COc1ccc2c(C[N@@H+]3CCO[C@@H](c4c5ccccc5sc4C(=O)N(C)C)C3)c[nH]c2c1 ZINC000019697584 569230014 /nfs/dbraw/zinc/23/00/14/569230014.db2.gz IBPMVURVSOVOBF-OAQYLSRUSA-N 1 2 449.576 4.667 40 0 IJABLO COc1ccc2c(C[N@H+]3CCO[C@@H](c4c5ccccc5sc4C(=O)N(C)C)C3)c[nH]c2c1 ZINC000019697584 569230015 /nfs/dbraw/zinc/23/00/15/569230015.db2.gz IBPMVURVSOVOBF-OAQYLSRUSA-N 1 2 449.576 4.667 40 0 IJABLO CC(C)[C@H](CO)Nc1nc(Nc2ccc(OC(F)(F)F)c(Cl)c2)cc(C2CC2)[nH+]1 ZINC000329014413 569583453 /nfs/dbraw/zinc/58/34/53/569583453.db2.gz MWGQUTNAUCDTDW-HNNXBMFYSA-N 1 2 430.858 5.078 40 0 IJABLO CCCCOc1ccc(NC(=O)C[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 ZINC000013561950 132349894 /nfs/dbraw/zinc/34/98/94/132349894.db2.gz XHSRLEQLLBFVII-UHFFFAOYSA-N 1 2 435.490 4.645 40 0 IJABLO O=C(NCc1ccc(-n2cc[nH+]c2)cc1)c1ccc(OCCSc2ccccc2)cc1 ZINC000020487564 526649206 /nfs/dbraw/zinc/64/92/06/526649206.db2.gz LKSOWUAAGINTQW-UHFFFAOYSA-N 1 2 429.545 4.973 40 0 IJABLO C[C@@]1(O)CC[N@H+](Cc2ccc(F)cc2)[C@@H](c2cccs2)[C@@H]1NC(=O)c1ccc(F)cc1 ZINC000514289914 556624764 /nfs/dbraw/zinc/62/47/64/556624764.db2.gz MTBNYTNIWSLMPC-WPFOTENUSA-N 1 2 442.531 4.523 40 0 biogenic,in-vitro IJABLO C[C@@]1(O)CC[N@@H+](Cc2ccc(F)cc2)[C@@H](c2cccs2)[C@@H]1NC(=O)c1ccc(F)cc1 ZINC000514289914 556624767 /nfs/dbraw/zinc/62/47/67/556624767.db2.gz MTBNYTNIWSLMPC-WPFOTENUSA-N 1 2 442.531 4.523 40 0 biogenic,in-vitro IJABLO Cc1cc2c(cc1C)OC1(C=C2)CC[NH+](CC(=O)c2ccc(N3CCCC3=O)cc2)CC1 ZINC000019125095 556702778 /nfs/dbraw/zinc/70/27/78/556702778.db2.gz JGERSUNVCDETAX-UHFFFAOYSA-N 1 2 430.548 4.553 40 0 IJABLO CC(C)c1cc(C(F)(F)F)c2c(n1)onc2C1CCN(C(=O)CCCn2cc[nH+]c2)CC1 ZINC000019452123 556762948 /nfs/dbraw/zinc/76/29/48/556762948.db2.gz CRQJSWGQTAEJEM-UHFFFAOYSA-N 1 2 449.477 4.748 40 0 IJABLO Cc1nc([C@H]2CCCC[N@H+]2Cc2cn(C)c3ccc(F)cc23)ncc1C(=O)N1CCCCC1 ZINC000019765709 556910647 /nfs/dbraw/zinc/91/06/47/556910647.db2.gz YDEYMHCUSPOUCG-XMMPIXPASA-N 1 2 449.574 4.769 40 0 IJABLO Cc1nc([C@H]2CCCC[N@@H+]2Cc2cn(C)c3ccc(F)cc23)ncc1C(=O)N1CCCCC1 ZINC000019765709 556910652 /nfs/dbraw/zinc/91/06/52/556910652.db2.gz YDEYMHCUSPOUCG-XMMPIXPASA-N 1 2 449.574 4.769 40 0 IJABLO Cc1ccc([NH+]2CCC(C(=O)Nc3ccccc3C(=O)NCCc3ccccc3)CC2)cc1 ZINC000219855191 557270381 /nfs/dbraw/zinc/27/03/81/557270381.db2.gz NWSDIILOCACLKJ-UHFFFAOYSA-N 1 2 441.575 4.823 40 0 IJABLO CC(C)(C)CC(=O)N1CCc2cc(-c3csc(NC(=O)C[NH+]4CCCCC4)n3)ccc21 ZINC000013565768 557343365 /nfs/dbraw/zinc/34/33/65/557343365.db2.gz OHYSNSHAFKUQQS-UHFFFAOYSA-N 1 2 440.613 4.560 40 0 IJABLO O=C(Nc1ccc(OCC[NH+]2CCOCC2)cc1)C1(c2ccccc2Cl)CCCCC1 ZINC000225553626 557741241 /nfs/dbraw/zinc/74/12/41/557741241.db2.gz IUXNZJFKECDVQR-UHFFFAOYSA-N 1 2 442.987 4.892 40 0 IJABLO Cc1ccc(C2(C(=O)N3CCC[C@H](Cc4cccn5cc[nH+]c45)CC3)CCOCC2)cc1 ZINC000257267554 568696535 /nfs/dbraw/zinc/69/65/35/568696535.db2.gz MHUDKTXMFMNNQO-QFIPXVFZSA-N 1 2 431.580 4.562 40 0 IJABLO Cc1nn(C)cc1C[N@@H+]1CCO[C@@H](c2cc(Cc3cccc(C(F)(F)F)c3)cc(C)n2)C1 ZINC000257303067 568712392 /nfs/dbraw/zinc/71/23/92/568712392.db2.gz SFQUIEYDQMTDPY-HSZRJFAPSA-N 1 2 444.501 4.615 40 0 IJABLO Cc1nn(C)cc1C[N@H+]1CCO[C@@H](c2cc(Cc3cccc(C(F)(F)F)c3)cc(C)n2)C1 ZINC000257303067 568712395 /nfs/dbraw/zinc/71/23/95/568712395.db2.gz SFQUIEYDQMTDPY-HSZRJFAPSA-N 1 2 444.501 4.615 40 0 IJABLO CCc1cccc2c(C[N@@H+]3CCO[C@@H](c4c5ccccc5sc4C(N)=O)C3)cn(C)c21 ZINC000257310781 568715628 /nfs/dbraw/zinc/71/56/28/568715628.db2.gz UGNSHVJRHWHMKV-HXUWFJFHSA-N 1 2 433.577 4.628 40 0 IJABLO CCc1cccc2c(C[N@H+]3CCO[C@@H](c4c5ccccc5sc4C(N)=O)C3)cn(C)c21 ZINC000257310781 568715631 /nfs/dbraw/zinc/71/56/31/568715631.db2.gz UGNSHVJRHWHMKV-HXUWFJFHSA-N 1 2 433.577 4.628 40 0 IJABLO CC[C@H](C)Nc1nc(NCc2ccc(F)cc2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000328961049 568807760 /nfs/dbraw/zinc/80/77/60/568807760.db2.gz BANBPIVNSCAZPC-AWEZNQCLSA-N 1 2 434.437 4.848 40 0 IJABLO CC(C)Nc1nc(NCc2cccc(Cl)c2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000329065675 568811081 /nfs/dbraw/zinc/81/10/81/568811081.db2.gz XTPVDORJGNEEDV-UHFFFAOYSA-N 1 2 436.865 4.972 40 0 IJABLO COc1ccc(C[N@@H+]2CCCC[C@@H]2c2ncc(C(=O)Nc3ccc(F)cc3)c(C)n2)cc1 ZINC000019765079 569238662 /nfs/dbraw/zinc/23/86/62/569238662.db2.gz PVZHPMFBFVAARV-HSZRJFAPSA-N 1 2 434.515 4.912 40 0 IJABLO COc1ccc(C[N@H+]2CCCC[C@@H]2c2ncc(C(=O)Nc3ccc(F)cc3)c(C)n2)cc1 ZINC000019765079 569238663 /nfs/dbraw/zinc/23/86/63/569238663.db2.gz PVZHPMFBFVAARV-HSZRJFAPSA-N 1 2 434.515 4.912 40 0 IJABLO CC(C)(C)Nc1nc(NCCc2ccccn2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000329000700 569582915 /nfs/dbraw/zinc/58/29/15/569582915.db2.gz KBXZICLKUVMKLQ-UHFFFAOYSA-N 1 2 431.462 5.302 40 0 IJABLO CCCCCN1c2ccc(Br)cc2[C@]2([NH2+]CCc3c4ccccc4[nH]c32)C1=O ZINC000013635295 556540889 /nfs/dbraw/zinc/54/08/89/556540889.db2.gz KMXIICSDVWMCCQ-HSZRJFAPSA-N 1 2 438.369 4.857 40 0 IJABLO O=C(C[NH+]1CCC(CN2C(=O)c3cccc4cccc(c43)C2=O)CC1)c1ccc(Cl)cc1 ZINC000033533968 556565556 /nfs/dbraw/zinc/56/55/56/556565556.db2.gz RVBPPJJSABDUBA-UHFFFAOYSA-N 1 2 446.934 4.684 40 0 IJABLO O=C([O-])C[C@@H]1CC[N@H+](Cc2ccc(C(F)(F)F)cc2)C[C@@H]1Cc1[nH]c2ccccc2[nH+]1 ZINC000514289293 556625398 /nfs/dbraw/zinc/62/53/98/556625398.db2.gz KWOAKMBWFCPRRK-IRXDYDNUSA-N 1 2 431.458 4.737 40 0 biogenic,in-vitro IJABLO O=C([O-])C[C@@H]1CC[N@@H+](Cc2ccc(C(F)(F)F)cc2)C[C@@H]1Cc1[nH]c2ccccc2[nH+]1 ZINC000514289293 556625402 /nfs/dbraw/zinc/62/54/02/556625402.db2.gz KWOAKMBWFCPRRK-IRXDYDNUSA-N 1 2 431.458 4.737 40 0 biogenic,in-vitro IJABLO C[C@@H](CC(=O)N1CCC[C@@H](c2nc(-c3cccs3)cc(C(F)(F)F)n2)C1)n1cc[nH+]c1 ZINC000019455220 556765534 /nfs/dbraw/zinc/76/55/34/556765534.db2.gz DQTZUCQUHHYDDA-LSDHHAIUSA-N 1 2 449.502 4.778 40 0 IJABLO Cc1sc2c([C@H]3CCCN(C(=O)[C@H]4CCCO4)C3)[nH+]c(Nc3ccccc3F)n2c1C ZINC000019561712 556803080 /nfs/dbraw/zinc/80/30/80/556803080.db2.gz VSQJXBVGLYFDTG-QFBILLFUSA-N 1 2 442.560 4.780 40 0 IJABLO Cc1nc(C[N@H+](C)Cc2cccc(-c3cccc(F)c3)c2)nc2c1CCC(=O)N2CC1CC1 ZINC000019698097 556855970 /nfs/dbraw/zinc/85/59/70/556855970.db2.gz DAKMKHWQGYHAQZ-UHFFFAOYSA-N 1 2 444.554 4.912 40 0 IJABLO Cc1nc(C[N@@H+](C)Cc2cccc(-c3cccc(F)c3)c2)nc2c1CCC(=O)N2CC1CC1 ZINC000019698097 556855976 /nfs/dbraw/zinc/85/59/76/556855976.db2.gz DAKMKHWQGYHAQZ-UHFFFAOYSA-N 1 2 444.554 4.912 40 0 IJABLO Cc1ccc[nH+]c1Nc1ccc([C@@H]2CCCN(C(=O)Cc3ccc4c(c3)CCCO4)C2)nc1 ZINC000072353434 556926552 /nfs/dbraw/zinc/92/65/52/556926552.db2.gz RHQHRLUTPUZSFQ-JOCHJYFZSA-N 1 2 442.563 4.802 40 0 IJABLO CC1(C)[C@@]2(C)CC[C@]1(C(=O)N1CC[NH+](C(c3ccccc3)c3ccccc3)CC1)CC2=O ZINC000020256139 557003795 /nfs/dbraw/zinc/00/37/95/557003795.db2.gz AMVZYPJVGACDLQ-WUFINQPMSA-N 1 2 430.592 4.706 40 0 IJABLO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=O)COc4ccccc4C)cc3n2)cc1 ZINC000019638641 557503484 /nfs/dbraw/zinc/50/34/84/557503484.db2.gz YCWNRJOIULDDDE-UHFFFAOYSA-N 1 2 443.551 4.901 40 0 IJABLO C[N@H+](CC(=O)N1CCC[C@@H]1c1ncc(Cc2cccc(Cl)c2)o1)Cc1ccccc1F ZINC000257217065 568672793 /nfs/dbraw/zinc/67/27/93/568672793.db2.gz CXGJTOLIROBNLG-JOCHJYFZSA-N 1 2 441.934 4.853 40 0 IJABLO C[N@@H+](CC(=O)N1CCC[C@@H]1c1ncc(Cc2cccc(Cl)c2)o1)Cc1ccccc1F ZINC000257217065 568672797 /nfs/dbraw/zinc/67/27/97/568672797.db2.gz CXGJTOLIROBNLG-JOCHJYFZSA-N 1 2 441.934 4.853 40 0 IJABLO Cc1[nH+]c2ccccc2n1CC(=O)N1CCCC[C@H]1c1ncc(Cc2ccc(F)cc2)o1 ZINC000257228370 568678247 /nfs/dbraw/zinc/67/82/47/568678247.db2.gz FTOANZWPQOZEHL-QHCPKHFHSA-N 1 2 432.499 4.816 40 0 IJABLO COc1cccc(Cc2cnc([C@@H]3CCCCN3C(=O)Cn3c(C)[nH+]c4ccccc43)o2)c1 ZINC000257282966 568703611 /nfs/dbraw/zinc/70/36/11/568703611.db2.gz OWBIMDWUYANMMU-DEOSSOPVSA-N 1 2 444.535 4.686 40 0 IJABLO CCCC(=O)N1c2ccccc2-c2c(=O)[nH]c(SC)n[n+]2[C@H]1c1ccc2ccccc2c1 ZINC000261366081 568733759 /nfs/dbraw/zinc/73/37/59/568733759.db2.gz XHLOPOORITWAGJ-DEOSSOPVSA-O 1 2 443.552 4.705 40 0 IJABLO Fc1cc(Nc2cc(-c3ccccc3)[nH+]c(NC3CCCC3)n2)ccc1Br ZINC000328974357 568808227 /nfs/dbraw/zinc/80/82/27/568808227.db2.gz FGBKYZXPGQJAJS-UHFFFAOYSA-N 1 2 427.321 4.987 40 0 IJABLO CC[C@@H](C)Nc1nc(NCc2cccc(OC)c2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000329031212 568809881 /nfs/dbraw/zinc/80/98/81/568809881.db2.gz QHPXQZSYKOFHDC-OAHLLOKOSA-N 1 2 446.473 4.717 40 0 IJABLO Cc1c(C[N@@H+]2CCO[C@@H](c3c4cccnc4sc3C(=O)N(C)C)C2)oc2ccccc12 ZINC000019703218 569232807 /nfs/dbraw/zinc/23/28/07/569232807.db2.gz RQMXFCHLNOWZNR-HXUWFJFHSA-N 1 2 435.549 4.626 40 0 IJABLO Cc1c(C[N@H+]2CCO[C@@H](c3c4cccnc4sc3C(=O)N(C)C)C2)oc2ccccc12 ZINC000019703218 569232808 /nfs/dbraw/zinc/23/28/08/569232808.db2.gz RQMXFCHLNOWZNR-HXUWFJFHSA-N 1 2 435.549 4.626 40 0 IJABLO COc1cccc(C[N@@H+]2CCCC[C@H]2c2ncc(C(=O)Nc3ccccc3)c(C)n2)c1OC ZINC000019764821 569238647 /nfs/dbraw/zinc/23/86/47/569238647.db2.gz FIJUMPDYKKLEHK-QFIPXVFZSA-N 1 2 446.551 4.782 40 0 IJABLO COc1cccc(C[N@H+]2CCCC[C@H]2c2ncc(C(=O)Nc3ccccc3)c(C)n2)c1OC ZINC000019764821 569238648 /nfs/dbraw/zinc/23/86/48/569238648.db2.gz FIJUMPDYKKLEHK-QFIPXVFZSA-N 1 2 446.551 4.782 40 0 IJABLO COc1ccc(C[N@@H+]2CCC[C@@H]2c2nc(C)c3c(n2)N(Cc2ccccc2)C(=O)CC3)cc1 ZINC000019741698 569328261 /nfs/dbraw/zinc/32/82/61/569328261.db2.gz GZCGVVPMHHLFIE-XMMPIXPASA-N 1 2 442.563 4.610 40 0 IJABLO COc1ccc(C[N@H+]2CCC[C@@H]2c2nc(C)c3c(n2)N(Cc2ccccc2)C(=O)CC3)cc1 ZINC000019741698 569328262 /nfs/dbraw/zinc/32/82/62/569328262.db2.gz GZCGVVPMHHLFIE-XMMPIXPASA-N 1 2 442.563 4.610 40 0 IJABLO CC(C)[C@@H](CO)Nc1nc(Nc2ccc(F)cc2Br)cc(-c2ccccc2)[nH+]1 ZINC000329032209 569583314 /nfs/dbraw/zinc/58/33/14/569583314.db2.gz QMLVUFKTERPZCH-LJQANCHMSA-N 1 2 445.336 5.218 40 0 IJABLO O=C(C[N@H+]1CCC[C@@H](c2cccc(Cc3ccc(Cl)cc3)n2)C1)Nc1nccs1 ZINC000072348917 526750182 /nfs/dbraw/zinc/75/01/82/526750182.db2.gz UOXVHNYJENKFKU-QGZVFWFLSA-N 1 2 426.973 4.600 40 0 IJABLO O=C(C[N@@H+]1CCC[C@@H](c2cccc(Cc3ccc(Cl)cc3)n2)C1)Nc1nccs1 ZINC000072348917 526750189 /nfs/dbraw/zinc/75/01/89/526750189.db2.gz UOXVHNYJENKFKU-QGZVFWFLSA-N 1 2 426.973 4.600 40 0 IJABLO O=C(CSc1nc(-c2ccc(Cl)cc2)cs1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000016479815 556611449 /nfs/dbraw/zinc/61/14/49/556611449.db2.gz QZYIKFPBSANNAS-UHFFFAOYSA-N 1 2 444.025 4.900 40 0 IJABLO CC[C@@H]1C[C@H](C(F)(F)F)n2nc([C@H]3CCC[N@@H+]3Cc3cccc(OC)c3OC)cc2N1 ZINC000019520778 556777421 /nfs/dbraw/zinc/77/74/21/556777421.db2.gz LXNUEAOYXFVXNH-SZVBFZGTSA-N 1 2 438.494 4.935 40 0 IJABLO CC[C@@H]1C[C@H](C(F)(F)F)n2nc([C@H]3CCC[N@H+]3Cc3cccc(OC)c3OC)cc2N1 ZINC000019520778 556777423 /nfs/dbraw/zinc/77/74/23/556777423.db2.gz LXNUEAOYXFVXNH-SZVBFZGTSA-N 1 2 438.494 4.935 40 0 IJABLO CCc1[nH]nc(C(=O)N2CCC[C@H](c3[nH+]c(Nc4ccccc4)n4ccsc34)C2)c1C ZINC000019520934 556777586 /nfs/dbraw/zinc/77/75/86/556777586.db2.gz NVOVRYZLMMENRR-INIZCTEOSA-N 1 2 434.569 4.753 40 0 IJABLO CC(C)NC(=O)c1sc2ncccc2c1[C@@H]1C[N@H+](Cc2ccc3ncccc3c2)CCO1 ZINC000019702994 556861937 /nfs/dbraw/zinc/86/19/37/556861937.db2.gz QGLCWSHYIHUCTC-NRFANRHFSA-N 1 2 446.576 4.556 40 0 IJABLO CC(C)NC(=O)c1sc2ncccc2c1[C@@H]1C[N@@H+](Cc2ccc3ncccc3c2)CCO1 ZINC000019702994 556861942 /nfs/dbraw/zinc/86/19/42/556861942.db2.gz QGLCWSHYIHUCTC-NRFANRHFSA-N 1 2 446.576 4.556 40 0 IJABLO CCc1ncc(C[N@@H+]2CCC[C@@H]2c2cc(CCOc3cccc(C(F)(F)F)c3)n[nH]2)cn1 ZINC000019703759 556862217 /nfs/dbraw/zinc/86/22/17/556862217.db2.gz REERGXNNWBWVFJ-OAQYLSRUSA-N 1 2 445.489 4.740 40 0 IJABLO CCc1ncc(C[N@H+]2CCC[C@@H]2c2cc(CCOc3cccc(C(F)(F)F)c3)n[nH]2)cn1 ZINC000019703759 556862219 /nfs/dbraw/zinc/86/22/19/556862219.db2.gz REERGXNNWBWVFJ-OAQYLSRUSA-N 1 2 445.489 4.740 40 0 IJABLO CNc1ncccc1C[N@@H+]1CCC[C@@H]1c1cc(CCOc2ccc(C(F)(F)F)cc2)n[nH]1 ZINC000019703765 556862234 /nfs/dbraw/zinc/86/22/34/556862234.db2.gz GTVDRFFLABHQCO-OAQYLSRUSA-N 1 2 445.489 4.824 40 0 IJABLO CNc1ncccc1C[N@H+]1CCC[C@@H]1c1cc(CCOc2ccc(C(F)(F)F)cc2)n[nH]1 ZINC000019703765 556862236 /nfs/dbraw/zinc/86/22/36/556862236.db2.gz GTVDRFFLABHQCO-OAQYLSRUSA-N 1 2 445.489 4.824 40 0 IJABLO CCOc1cc2c(cc1C[N@@H+]1CCC[C@@H]1c1ncc(C(=O)N3CCCCC3)c(C)n1)CCC2 ZINC000019756119 556899506 /nfs/dbraw/zinc/89/95/06/556899506.db2.gz FTFDFUONQOZFHF-XMMPIXPASA-N 1 2 448.611 4.636 40 0 IJABLO CCOc1cc2c(cc1C[N@H+]1CCC[C@@H]1c1ncc(C(=O)N3CCCCC3)c(C)n1)CCC2 ZINC000019756119 556899508 /nfs/dbraw/zinc/89/95/08/556899508.db2.gz FTFDFUONQOZFHF-XMMPIXPASA-N 1 2 448.611 4.636 40 0 IJABLO Cc1cnc(NC(=O)C[N@@H+]2CCC[C@@H](c3cc(Cc4cccc(F)c4)cc(C)n3)C2)s1 ZINC000072353820 556928275 /nfs/dbraw/zinc/92/82/75/556928275.db2.gz PJSWFDOIXYIANG-HXUWFJFHSA-N 1 2 438.572 4.703 40 0 IJABLO Cc1cnc(NC(=O)C[N@H+]2CCC[C@@H](c3cc(Cc4cccc(F)c4)cc(C)n3)C2)s1 ZINC000072353820 556928279 /nfs/dbraw/zinc/92/82/79/556928279.db2.gz PJSWFDOIXYIANG-HXUWFJFHSA-N 1 2 438.572 4.703 40 0 IJABLO Cc1nc([C@H]2CCC[N@@H+]2Cc2ccc(O)cc2)nc2c1CCC(=O)N2CC1CCCCC1 ZINC000072378164 556956995 /nfs/dbraw/zinc/95/69/95/556956995.db2.gz SBMARNSEKXOQKN-HSZRJFAPSA-N 1 2 434.584 4.687 40 0 IJABLO Cc1nc([C@H]2CCC[N@H+]2Cc2ccc(O)cc2)nc2c1CCC(=O)N2CC1CCCCC1 ZINC000072378164 556956998 /nfs/dbraw/zinc/95/69/98/556956998.db2.gz SBMARNSEKXOQKN-HSZRJFAPSA-N 1 2 434.584 4.687 40 0 IJABLO CC(C)c1cc(C(F)(F)F)c2c(n1)onc2[C@@H]1CCCN(C(=O)C[C@H](C)n2cc[nH+]c2)C1 ZINC000072390245 556960410 /nfs/dbraw/zinc/96/04/10/556960410.db2.gz YMXFLSNPSVPFOJ-LSDHHAIUSA-N 1 2 449.477 4.919 40 0 IJABLO Cc1ccc([NH+]2CCC(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)CC2)cc1 ZINC000219859573 557270411 /nfs/dbraw/zinc/27/04/11/557270411.db2.gz MFLDHBPFRKOXHH-UHFFFAOYSA-N 1 2 431.502 4.579 40 0 IJABLO COc1ccc(Cn2nnnc2[C@@H](c2cccc(C(F)(F)F)c2)[NH+]2CCC(C)CC2)cc1 ZINC000013561745 557352377 /nfs/dbraw/zinc/35/23/77/557352377.db2.gz KBTZEFZXABBRPD-OAQYLSRUSA-N 1 2 445.489 4.570 40 0 IJABLO [NH2+]=C1N[C@@](c2cccc(-c3cncnc3)c2)(c2ccnc(C(F)(F)F)c2)c2cccc(F)c21 ZINC000095571753 563184587 /nfs/dbraw/zinc/18/45/87/563184587.db2.gz KJPBADHCKFUMIL-QHCPKHFHSA-N 1 2 449.411 4.707 40 0 IJABLO Cc1[nH+]c2ccccc2n1CC(=O)N1CCC[C@@H](c2ncc(Cc3ccc(Cl)cc3)o2)C1 ZINC000257242717 568684924 /nfs/dbraw/zinc/68/49/24/568684924.db2.gz IDUUSRGMQLKVJM-LJQANCHMSA-N 1 2 448.954 4.983 40 0 IJABLO Cc1ccc(C2(C(=O)N3CCC[C@@H](Cc4cccn5cc[nH+]c45)CC3)CCOCC2)cc1 ZINC000257267553 568696506 /nfs/dbraw/zinc/69/65/06/568696506.db2.gz MHUDKTXMFMNNQO-JOCHJYFZSA-N 1 2 431.580 4.562 40 0 IJABLO Cc1ccc(C2(C(=O)N3CCOC[C@H](Cc4ccc5[nH+]ccn5c4)C3)CCCCC2)cc1 ZINC000257270731 568697818 /nfs/dbraw/zinc/69/78/18/568697818.db2.gz MVLQUMJHHXZPFC-HSZRJFAPSA-N 1 2 431.580 4.562 40 0 IJABLO C[N@H+](CC(=O)N1CCC[C@H]1c1ncc(Cc2ccc(Cl)cc2)o1)Cc1ccccc1F ZINC000257270370 568697892 /nfs/dbraw/zinc/69/78/92/568697892.db2.gz MTXLTOLDZUEUJH-QFIPXVFZSA-N 1 2 441.934 4.853 40 0 IJABLO C[N@@H+](CC(=O)N1CCC[C@H]1c1ncc(Cc2ccc(Cl)cc2)o1)Cc1ccccc1F ZINC000257270370 568697895 /nfs/dbraw/zinc/69/78/95/568697895.db2.gz MTXLTOLDZUEUJH-QFIPXVFZSA-N 1 2 441.934 4.853 40 0 IJABLO Nc1ccc(-c2cccc(C(=O)N3CCC[C@H](Cc4cccc5ncccc45)CC3)n2)c[nH+]1 ZINC000257317313 568718909 /nfs/dbraw/zinc/71/89/09/568718909.db2.gz VJGKYBVTVLYMKE-IBGZPJMESA-N 1 2 437.547 4.759 40 0 IJABLO Cc1cnc(Nc2cc(C)nc([C@@H]3C[N@H+](Cc4c(C)nn(C(C)C)c4C)CCO3)c2)s1 ZINC000257336900 568727407 /nfs/dbraw/zinc/72/74/07/568727407.db2.gz YQMVEZPIBIKLDS-QFIPXVFZSA-N 1 2 440.617 4.866 40 0 IJABLO Cc1cnc(Nc2cc(C)nc([C@@H]3C[N@@H+](Cc4c(C)nn(C(C)C)c4C)CCO3)c2)s1 ZINC000257336900 568727409 /nfs/dbraw/zinc/72/74/09/568727409.db2.gz YQMVEZPIBIKLDS-QFIPXVFZSA-N 1 2 440.617 4.866 40 0 IJABLO COc1cccc2ccc(C[N@@H+]3CCO[C@@H](c4ccc(Nc5ncccc5C)cn4)C3)nc21 ZINC000257344914 568730850 /nfs/dbraw/zinc/73/08/50/568730850.db2.gz ZZEBCUUYFQUWLD-XMMPIXPASA-N 1 2 441.535 4.659 40 0 IJABLO COc1cccc2ccc(C[N@H+]3CCO[C@@H](c4ccc(Nc5ncccc5C)cn4)C3)nc21 ZINC000257344914 568730852 /nfs/dbraw/zinc/73/08/52/568730852.db2.gz ZZEBCUUYFQUWLD-XMMPIXPASA-N 1 2 441.535 4.659 40 0 IJABLO CC(C)Nc1nc(NCc2ccc(F)c(F)c2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000328985720 568808598 /nfs/dbraw/zinc/80/85/98/568808598.db2.gz HUOJXNIVYLMFNN-UHFFFAOYSA-N 1 2 438.400 4.597 40 0 IJABLO Cc1cc(C)c(OC[C@H](O)C[NH+]2CCN(C(c3ccccc3)c3ccccc3)CC2)c(C)c1 ZINC000026781374 568895620 /nfs/dbraw/zinc/89/56/20/568895620.db2.gz OXUOQOOIJIPJBD-HHHXNRCGSA-N 1 2 444.619 4.759 40 0 IJABLO COc1ccc2c(c1)c(C[N@@H+]1CCO[C@H](c3ccc(-c4cncnc4)cn3)C1)cn2C(C)C ZINC000019693633 569229096 /nfs/dbraw/zinc/22/90/96/569229096.db2.gz JALASZIHXZDMPZ-SANMLTNESA-N 1 2 443.551 4.656 40 0 IJABLO COc1ccc2c(c1)c(C[N@H+]1CCO[C@H](c3ccc(-c4cncnc4)cn3)C1)cn2C(C)C ZINC000019693633 569229097 /nfs/dbraw/zinc/22/90/97/569229097.db2.gz JALASZIHXZDMPZ-SANMLTNESA-N 1 2 443.551 4.656 40 0 IJABLO Cc1c(Br)cccc1Nc1cc(-c2ccccc2)[nH+]c(N[C@@H](CO)C(C)C)n1 ZINC000328965212 569583067 /nfs/dbraw/zinc/58/30/67/569583067.db2.gz CALVKQKDVADXDA-FQEVSTJZSA-N 1 2 441.373 5.387 40 0 IJABLO CC(C)[C@H](CO)Nc1nc(NCc2ccccc2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000328991961 569583367 /nfs/dbraw/zinc/58/33/67/569583367.db2.gz ITUJEBLUYKBQOL-FQEVSTJZSA-N 1 2 446.473 5.083 40 0 IJABLO OCCCNc1nc(Nc2ccc(Cl)cc2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000329072173 569584221 /nfs/dbraw/zinc/58/42/21/569584221.db2.gz ZVKPOKLVWUCPCA-UHFFFAOYSA-N 1 2 438.837 5.234 40 0 IJABLO O=C(c1ccc(Cl)cc1)N(C(=S)N1CCN(c2cccc[nH+]2)CC1)C1CCCCC1 ZINC000001635195 132246220 /nfs/dbraw/zinc/24/62/20/132246220.db2.gz WRFVDCBWCNFYLJ-UHFFFAOYSA-N 1 2 443.016 4.617 40 0 IJABLO CCCCC[C@]1(O)CC[N@H+](CC(=O)Nc2ccc(Cl)cc2)C[C@@H]1Oc1ccccc1 ZINC000257287846 556715667 /nfs/dbraw/zinc/71/56/67/556715667.db2.gz PRSWUEVKBVTDKV-UPVQGACJSA-N 1 2 430.976 4.743 40 0 IJABLO CCCCC[C@]1(O)CC[N@@H+](CC(=O)Nc2ccc(Cl)cc2)C[C@@H]1Oc1ccccc1 ZINC000257287846 556715669 /nfs/dbraw/zinc/71/56/69/556715669.db2.gz PRSWUEVKBVTDKV-UPVQGACJSA-N 1 2 430.976 4.743 40 0 IJABLO Cc1cc(C)c2[nH]c(=O)c(C[N@H+](Cc3nnnn3C3CCCCC3)C3CCCC3)cc2c1 ZINC000000926767 556753401 /nfs/dbraw/zinc/75/34/01/556753401.db2.gz SGBZDOFYOOTNHF-UHFFFAOYSA-N 1 2 434.588 4.581 40 0 IJABLO Cc1cc(C)c2[nH]c(=O)c(C[N@@H+](Cc3nnnn3C3CCCCC3)C3CCCC3)cc2c1 ZINC000000926767 556753404 /nfs/dbraw/zinc/75/34/04/556753404.db2.gz SGBZDOFYOOTNHF-UHFFFAOYSA-N 1 2 434.588 4.581 40 0 IJABLO c1csc([C@H](c2nnnn2Cc2ccccc2)[NH+]2CCC(Cc3ccccc3)CC2)c1 ZINC000001327778 556773482 /nfs/dbraw/zinc/77/34/82/556773482.db2.gz ZAYIHNSCOADTPN-XMMPIXPASA-N 1 2 429.593 4.827 40 0 IJABLO Cc1ccc(-n2ncc3c2nc[nH+]c3SCC(=O)Nc2cccc(C(F)(F)F)c2)cc1 ZINC000001346390 556779644 /nfs/dbraw/zinc/77/96/44/556779644.db2.gz NCNCTLAYLCNNKJ-UHFFFAOYSA-N 1 2 443.454 4.874 40 0 IJABLO COc1ccc(-n2ncc3c2nc[nH+]c3SCC(=O)Nc2cccc3ccccc32)cc1 ZINC000001346639 556780027 /nfs/dbraw/zinc/78/00/27/556780027.db2.gz GOJWAFQQXLZRQM-UHFFFAOYSA-N 1 2 441.516 4.708 40 0 IJABLO CN(Cc1cccc2ncccc12)C(=O)c1sc2ccccc2c1[C@H]1C[N@H+](C)CCO1 ZINC000019696711 556853684 /nfs/dbraw/zinc/85/36/84/556853684.db2.gz ZXSGJTWIMQDJDZ-OAQYLSRUSA-N 1 2 431.561 4.725 40 0 IJABLO CN(Cc1cccc2ncccc12)C(=O)c1sc2ccccc2c1[C@H]1C[N@@H+](C)CCO1 ZINC000019696711 556853687 /nfs/dbraw/zinc/85/36/87/556853687.db2.gz ZXSGJTWIMQDJDZ-OAQYLSRUSA-N 1 2 431.561 4.725 40 0 IJABLO CC(C)NC(=O)c1sc2ccccc2c1[C@@H]1C[N@H+](CCOCc2ccccc2)CCO1 ZINC000019697864 556855735 /nfs/dbraw/zinc/85/57/35/556855735.db2.gz HMIDTCZGQYBLNH-NRFANRHFSA-N 1 2 438.593 4.630 40 0 IJABLO CC(C)NC(=O)c1sc2ccccc2c1[C@@H]1C[N@@H+](CCOCc2ccccc2)CCO1 ZINC000019697864 556855738 /nfs/dbraw/zinc/85/57/38/556855738.db2.gz HMIDTCZGQYBLNH-NRFANRHFSA-N 1 2 438.593 4.630 40 0 IJABLO CC(C)NC(=O)c1sc2ccccc2c1[C@H]1C[N@H+](CCOCc2ccccc2)CCO1 ZINC000019697865 556855791 /nfs/dbraw/zinc/85/57/91/556855791.db2.gz HMIDTCZGQYBLNH-OAQYLSRUSA-N 1 2 438.593 4.630 40 0 IJABLO CC(C)NC(=O)c1sc2ccccc2c1[C@H]1C[N@@H+](CCOCc2ccccc2)CCO1 ZINC000019697865 556855795 /nfs/dbraw/zinc/85/57/95/556855795.db2.gz HMIDTCZGQYBLNH-OAQYLSRUSA-N 1 2 438.593 4.630 40 0 IJABLO CCc1ncc(C[N@@H+]2CCC[C@H]2c2cc(CCOc3ccc(C(F)(F)F)cc3)n[nH]2)cn1 ZINC000019703762 556862245 /nfs/dbraw/zinc/86/22/45/556862245.db2.gz ZAUHCGYFTSMSOE-NRFANRHFSA-N 1 2 445.489 4.740 40 0 IJABLO CCc1ncc(C[N@H+]2CCC[C@H]2c2cc(CCOc3ccc(C(F)(F)F)cc3)n[nH]2)cn1 ZINC000019703762 556862247 /nfs/dbraw/zinc/86/22/47/556862247.db2.gz ZAUHCGYFTSMSOE-NRFANRHFSA-N 1 2 445.489 4.740 40 0 IJABLO Cc1nc([C@@H]2CCC[N@H+]2Cc2ccccc2OCC(C)C)ncc1C(=O)N1CCCCC1 ZINC000019756133 556899778 /nfs/dbraw/zinc/89/97/78/556899778.db2.gz BWGJTEMGDSFNMZ-QHCPKHFHSA-N 1 2 436.600 4.783 40 0 IJABLO Cc1nc([C@@H]2CCC[N@@H+]2Cc2ccccc2OCC(C)C)ncc1C(=O)N1CCCCC1 ZINC000019756133 556899781 /nfs/dbraw/zinc/89/97/81/556899781.db2.gz BWGJTEMGDSFNMZ-QHCPKHFHSA-N 1 2 436.600 4.783 40 0 IJABLO Cc1nc([C@H]2CCCC[N@@H+]2Cc2ccc(F)cc2)ncc1C(=O)NCc1ccc(F)cc1 ZINC000019765010 556909688 /nfs/dbraw/zinc/90/96/88/556909688.db2.gz UXTRYPVQZZCGTF-HSZRJFAPSA-N 1 2 436.506 4.720 40 0 IJABLO Cc1nc([C@H]2CCCC[N@H+]2Cc2ccc(F)cc2)ncc1C(=O)NCc1ccc(F)cc1 ZINC000019765010 556909691 /nfs/dbraw/zinc/90/96/91/556909691.db2.gz UXTRYPVQZZCGTF-HSZRJFAPSA-N 1 2 436.506 4.720 40 0 IJABLO Cc1ccc[nH+]c1Nc1ccc([C@H]2CCCN(C(=O)Cc3c[nH]c4ccccc34)C2)nc1 ZINC000072353325 556926282 /nfs/dbraw/zinc/92/62/82/556926282.db2.gz VBDPPJPDLUBNDK-IBGZPJMESA-N 1 2 425.536 4.959 40 0 IJABLO CC(C)c1cc(C(F)(F)F)c2c(n1)onc2[C@H]1CCCN(C(=O)C[C@@H](C)n2cc[nH+]c2)C1 ZINC000072390244 556960438 /nfs/dbraw/zinc/96/04/38/556960438.db2.gz YMXFLSNPSVPFOJ-CABCVRRESA-N 1 2 449.477 4.919 40 0 IJABLO O=C(NCc1ccccc1-n1cc[nH+]c1)c1ccc(OCCSc2ccccc2)cc1 ZINC000020111592 556986349 /nfs/dbraw/zinc/98/63/49/556986349.db2.gz GKAOHVBOSVULOI-UHFFFAOYSA-N 1 2 429.545 4.973 40 0 IJABLO CCCc1ccc(OC[C@H](O)C[NH+]2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000026781382 557248389 /nfs/dbraw/zinc/24/83/89/557248389.db2.gz DYCODDRPOXXDBG-HHHXNRCGSA-N 1 2 444.619 4.786 40 0 IJABLO CC[NH+](CC)CC(=O)Nc1sc2c(c1C(=O)c1ccc(Br)cc1)CCC2 ZINC000013496061 557326457 /nfs/dbraw/zinc/32/64/57/557326457.db2.gz SCEDMECKYFAUAP-UHFFFAOYSA-N 1 2 435.387 4.511 40 0 IJABLO CC[N@H+](Cc1ccccc1)[C@H](c1nnnn1C1CCCC1)c1cc2cccc(C)c2[nH]c1=O ZINC000019526633 557501840 /nfs/dbraw/zinc/50/18/40/557501840.db2.gz SABSUWGCMZRQHV-DEOSSOPVSA-N 1 2 442.567 4.550 40 0 IJABLO CC[N@@H+](Cc1ccccc1)[C@H](c1nnnn1C1CCCC1)c1cc2cccc(C)c2[nH]c1=O ZINC000019526633 557501843 /nfs/dbraw/zinc/50/18/43/557501843.db2.gz SABSUWGCMZRQHV-DEOSSOPVSA-N 1 2 442.567 4.550 40 0 IJABLO O=C(c1snnc1-c1ccccc1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000225760168 557773970 /nfs/dbraw/zinc/77/39/70/557773970.db2.gz XPPGBYPCIFNGMR-UHFFFAOYSA-N 1 2 440.572 4.753 40 0 IJABLO CC(C)c1ccc(-c2noc(CCC(=O)N3CC[NH+](C/C=C/c4ccccc4)CC3)n2)cc1 ZINC000225836929 557783353 /nfs/dbraw/zinc/78/33/53/557783353.db2.gz IMOQHYZHPPNGMO-RMKNXTFCSA-N 1 2 444.579 4.650 40 0 IJABLO C[N@H+](CC(=O)N1CCC[C@H]1c1ncc(Cc2cccc(Cl)c2)o1)Cc1ccccc1F ZINC000257217066 568672912 /nfs/dbraw/zinc/67/29/12/568672912.db2.gz CXGJTOLIROBNLG-QFIPXVFZSA-N 1 2 441.934 4.853 40 0 IJABLO C[N@@H+](CC(=O)N1CCC[C@H]1c1ncc(Cc2cccc(Cl)c2)o1)Cc1ccccc1F ZINC000257217066 568672915 /nfs/dbraw/zinc/67/29/15/568672915.db2.gz CXGJTOLIROBNLG-QFIPXVFZSA-N 1 2 441.934 4.853 40 0 IJABLO Cc1[nH+]c2ccccc2n1CC(=O)N1CCC[C@@H](c2ncc(Cc3ccccc3Cl)o2)C1 ZINC000257269127 568697190 /nfs/dbraw/zinc/69/71/90/568697190.db2.gz MORQEUSLXAZBAQ-LJQANCHMSA-N 1 2 448.954 4.983 40 0 IJABLO Cc1nc2ccc(C(=O)N3CCO[C@@H](c4ccc(Nc5[nH+]cccc5C)cn4)C3)cc2s1 ZINC000257289172 568706162 /nfs/dbraw/zinc/70/61/62/568706162.db2.gz PXIHHMZARMJQBG-OAQYLSRUSA-N 1 2 445.548 4.660 40 0 IJABLO CC[C@@H](C)Nc1nc(NCc2ccccc2F)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000329052465 568810615 /nfs/dbraw/zinc/81/06/15/568810615.db2.gz VBBFZUUQJMPHQE-CQSZACIVSA-N 1 2 434.437 4.848 40 0 IJABLO COc1ccc(Cc2ccc([C@@H]3C[N@H+](Cc4c(C)nn(C(C)C)c4C)CCO3)nc2)cc1 ZINC000019692286 569227951 /nfs/dbraw/zinc/22/79/51/569227951.db2.gz YKKSGFVIBUWYAA-SANMLTNESA-N 1 2 434.584 4.649 40 0 IJABLO COc1ccc(Cc2ccc([C@@H]3C[N@@H+](Cc4c(C)nn(C(C)C)c4C)CCO3)nc2)cc1 ZINC000019692286 569227952 /nfs/dbraw/zinc/22/79/52/569227952.db2.gz YKKSGFVIBUWYAA-SANMLTNESA-N 1 2 434.584 4.649 40 0 IJABLO O=C(c1ccc(CSc2ccccc2)cc1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000137521376 569253824 /nfs/dbraw/zinc/25/38/24/569253824.db2.gz FXKLZPKWQKIFFK-UHFFFAOYSA-N 1 2 446.572 4.666 40 0 IJABLO O=c1[nH]c(SCc2ccccc2Cl)n[n+]2c1-c1ccccc1N[C@@H]2c1ccc(O)cc1 ZINC000261364331 569315829 /nfs/dbraw/zinc/31/58/29/569315829.db2.gz KUUYRHJBESHIEE-NRFANRHFSA-O 1 2 449.943 4.760 40 0 IJABLO C[N@@H+]1C[C@@H](NC(=O)Nc2cccc(F)c2)C[C@H]1c1nc(-c2ccc3ccccc3c2)no1 ZINC000030879529 291390133 /nfs/dbraw/zinc/39/01/33/291390133.db2.gz LQCCHLGDAOGDGN-SFTDATJTSA-N 1 2 431.471 4.596 40 0 biogenic,in-vitro IJABLO C[N@H+]1C[C@@H](NC(=O)Nc2cccc(F)c2)C[C@H]1c1nc(-c2ccc3ccccc3c2)no1 ZINC000030879529 291390134 /nfs/dbraw/zinc/39/01/34/291390134.db2.gz LQCCHLGDAOGDGN-SFTDATJTSA-N 1 2 431.471 4.596 40 0 biogenic,in-vitro IJABLO Fc1ccc(CN2Cc3[nH]c[nH+]c3C[C@H]2c2nc(-c3ccc(F)c(Cl)c3)no2)cc1 ZINC000015707270 526335843 /nfs/dbraw/zinc/33/58/43/526335843.db2.gz AQGXVDVPWUMZNM-IBGZPJMESA-N 1 2 427.842 4.691 40 0 biogenic,in-vitro IJABLO Cc1[nH]c2ccccc2c1C(=O)C(=O)Nc1c[nH+]c(C)n1-c1nc(-c2cccs2)cs1 ZINC000035682833 527291508 /nfs/dbraw/zinc/29/15/08/527291508.db2.gz QTDYGOYJEOJPDD-UHFFFAOYSA-N 1 2 447.545 4.977 40 0 IJABLO Cc1ccccc1-n1ncc2c1nc[nH+]c2SCC(=O)Nc1ccc(F)c(Cl)c1 ZINC000001346279 555691487 /nfs/dbraw/zinc/69/14/87/555691487.db2.gz HPXSEYKAJLXAPM-UHFFFAOYSA-N 1 2 427.892 4.647 40 0 IJABLO Clc1ccc2c(c1)C(c1ccccc1Cl)=NCC(SCC[NH+]1CCOCC1)=N2 ZINC000031772255 556526325 /nfs/dbraw/zinc/52/63/25/556526325.db2.gz QPYMREWYBUWOLY-UHFFFAOYSA-N 1 2 434.392 4.940 40 0 IJABLO O=C(c1ccccc1SCc1ccccc1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000013680732 556556328 /nfs/dbraw/zinc/55/63/28/556556328.db2.gz FSECYBSUPADGEP-UHFFFAOYSA-N 1 2 446.572 4.666 40 0 IJABLO CSc1ncc(C[N@@H+]2CCC[C@@H]2Cn2c3ccc(C)cc3c(=O)cc2C(F)(F)F)cn1 ZINC000019219898 556714411 /nfs/dbraw/zinc/71/44/11/556714411.db2.gz LWAICLURIGMGDA-MRXNPFEDSA-N 1 2 448.514 4.505 40 0 IJABLO CSc1ncc(C[N@H+]2CCC[C@@H]2Cn2c3ccc(C)cc3c(=O)cc2C(F)(F)F)cn1 ZINC000019219898 556714413 /nfs/dbraw/zinc/71/44/13/556714413.db2.gz LWAICLURIGMGDA-MRXNPFEDSA-N 1 2 448.514 4.505 40 0 IJABLO CC[C@@H]1C[C@H](C(F)(F)F)n2nc([C@H]3CCC[N@@H+]3Cc3ccc(OC)c(OC)c3)cc2N1 ZINC000019520776 556777399 /nfs/dbraw/zinc/77/73/99/556777399.db2.gz BXJCGVMYFYUZRL-WRWLIDTKSA-N 1 2 438.494 4.935 40 0 IJABLO CC[C@@H]1C[C@H](C(F)(F)F)n2nc([C@H]3CCC[N@H+]3Cc3ccc(OC)c(OC)c3)cc2N1 ZINC000019520776 556777401 /nfs/dbraw/zinc/77/74/01/556777401.db2.gz BXJCGVMYFYUZRL-WRWLIDTKSA-N 1 2 438.494 4.935 40 0 IJABLO Cc1sc2c([C@@H]3CCCN(C(=O)[C@@H]4CCCO4)C3)[nH+]c(Nc3ccccc3F)n2c1C ZINC000019561703 556803050 /nfs/dbraw/zinc/80/30/50/556803050.db2.gz VSQJXBVGLYFDTG-APWZRJJASA-N 1 2 442.560 4.780 40 0 IJABLO CC(C)NC(=O)c1sc2ncccc2c1[C@@H]1C[N@H+](Cc2cccc3cccnc32)CCO1 ZINC000019702976 556861547 /nfs/dbraw/zinc/86/15/47/556861547.db2.gz OILFKRATBLECJS-FQEVSTJZSA-N 1 2 446.576 4.556 40 0 IJABLO CC(C)NC(=O)c1sc2ncccc2c1[C@@H]1C[N@@H+](Cc2cccc3cccnc32)CCO1 ZINC000019702976 556861550 /nfs/dbraw/zinc/86/15/50/556861550.db2.gz OILFKRATBLECJS-FQEVSTJZSA-N 1 2 446.576 4.556 40 0 IJABLO Cc1ccc(OCCN2C(=O)S/C(=C\c3cccn3-c3ccc([NH+](C)C)cc3)C2=O)cc1 ZINC000408960068 556899920 /nfs/dbraw/zinc/89/99/20/556899920.db2.gz IZCRNDDPDWNNGK-QJOMJCCJSA-N 1 2 447.560 4.967 40 0 IJABLO Cc1ccc[nH+]c1Nc1ccc([C@H]2CCCN(C(=O)Cc3ccc4c(c3)CCCO4)C2)nc1 ZINC000072353435 556926521 /nfs/dbraw/zinc/92/65/21/556926521.db2.gz RHQHRLUTPUZSFQ-QFIPXVFZSA-N 1 2 442.563 4.802 40 0 IJABLO Cc1cc(-c2ccc(N)[nH+]c2)cc([C@@H]2CCCN(C(=O)CCOc3ccccc3C)C2)n1 ZINC000072353710 556927732 /nfs/dbraw/zinc/92/77/32/556927732.db2.gz WVJJFSVROCGJQP-OAQYLSRUSA-N 1 2 430.552 4.518 40 0 IJABLO CC(C)c1cc(C(F)(F)F)c2c(n1)onc2[C@@H]1CCCN(C(=O)[C@H](C)n2cc[nH+]c2)C1 ZINC000072390249 556960402 /nfs/dbraw/zinc/96/04/02/556960402.db2.gz WOUSWVCNXIZIKG-UONOGXRCSA-N 1 2 435.450 4.529 40 0 IJABLO CC[C@H](c1ccccc1)[C@@](O)(c1cccs1)c1ccc(OCC[NH+]2CCOCC2)cc1 ZINC000024717506 557160656 /nfs/dbraw/zinc/16/06/56/557160656.db2.gz IEZMQMOJSXSXEJ-AOYPEHQESA-N 1 2 437.605 4.889 40 0 IJABLO Cc1cnc(Nc2cccc(C3CC[NH+](CC(=O)Nc4ccccc4F)CC3)n2)s1 ZINC000585262573 557202703 /nfs/dbraw/zinc/20/27/03/557202703.db2.gz FSNVOUVLJFYVOA-UHFFFAOYSA-N 1 2 425.533 4.547 40 0 IJABLO CC(C)Oc1cccc(C[NH2+][C@H](c2cc(=O)n3[nH]c(C4CCOCC4)cc3n2)C(C)C)c1 ZINC000100730063 557272669 /nfs/dbraw/zinc/27/26/69/557272669.db2.gz NYAAPSFHMDVTHL-VWLOTQADSA-N 1 2 438.572 4.603 40 0 IJABLO O=c1[nH]c2cc3c(cc2cc1CNc1ccc(CCc2[nH]c4ccccc4[nH+]2)cc1)OCO3 ZINC000013561303 557351679 /nfs/dbraw/zinc/35/16/79/557351679.db2.gz RAIJLQBLWKXCPA-UHFFFAOYSA-N 1 2 438.487 4.530 40 0 IJABLO CC1(C)CC([N@H+](Cc2ccc(F)cc2)Cc2ccccc2OCC(=O)[O-])CC(C)(C)[NH2+]1 ZINC000013992600 557400750 /nfs/dbraw/zinc/40/07/50/557400750.db2.gz FMQPIIHQNPUHRI-UHFFFAOYSA-N 1 2 428.548 4.601 40 0 IJABLO CC1(C)CC([N@@H+](Cc2ccc(F)cc2)Cc2ccccc2OCC(=O)[O-])CC(C)(C)[NH2+]1 ZINC000013992600 557400754 /nfs/dbraw/zinc/40/07/54/557400754.db2.gz FMQPIIHQNPUHRI-UHFFFAOYSA-N 1 2 428.548 4.601 40 0 IJABLO Fc1ccc(C2=CC[N@@H+]([C@H](c3cccs3)c3nnnn3CCc3ccccc3)CC2)cc1 ZINC000019371465 557499414 /nfs/dbraw/zinc/49/94/14/557499414.db2.gz QAYFMBTUVCIBAD-XMMPIXPASA-N 1 2 445.567 4.995 40 0 IJABLO Fc1ccc(C2=CC[N@H+]([C@H](c3cccs3)c3nnnn3CCc3ccccc3)CC2)cc1 ZINC000019371465 557499417 /nfs/dbraw/zinc/49/94/17/557499417.db2.gz QAYFMBTUVCIBAD-XMMPIXPASA-N 1 2 445.567 4.995 40 0 IJABLO O=C(c1ccc(F)cc1)N1Cc2[nH+]c[nH]c2C[C@H]1c1nc(-c2ccc3ccccc3c2)no1 ZINC000015675926 560094793 /nfs/dbraw/zinc/09/47/93/560094793.db2.gz JSZISWYISMIZOX-QFIPXVFZSA-N 1 2 439.450 4.692 40 0 biogenic,in-vitro IJABLO O=C(c1ccc(F)cc1)N1Cc2[nH]c[nH+]c2C[C@H]1c1nc(-c2ccc3ccccc3c2)no1 ZINC000015675926 560094795 /nfs/dbraw/zinc/09/47/95/560094795.db2.gz JSZISWYISMIZOX-QFIPXVFZSA-N 1 2 439.450 4.692 40 0 biogenic,in-vitro IJABLO Cc1cccc(C2(C(=O)N3CCC[C@@H](Cc4cccn5cc[nH+]c45)CC3)CCOCC2)c1 ZINC000257211405 568670547 /nfs/dbraw/zinc/67/05/47/568670547.db2.gz BYTORIBVQOERJS-JOCHJYFZSA-N 1 2 431.580 4.562 40 0 IJABLO Cc1[nH+]c2ccccc2n1CC(=O)N1CCCC[C@H]1c1ncc(Cc2ccccc2F)o1 ZINC000257228514 568678094 /nfs/dbraw/zinc/67/80/94/568678094.db2.gz FUDSLFBHZNEVLX-QHCPKHFHSA-N 1 2 432.499 4.816 40 0 IJABLO O=C(c1ccccc1C[NH+]1CCOCC1)N1CCC[C@@H](Cc2cncc3ccccc32)CC1 ZINC000257271806 568698616 /nfs/dbraw/zinc/69/86/16/568698616.db2.gz MZWGVLJEUOFFSY-JOCHJYFZSA-N 1 2 443.591 4.552 40 0 IJABLO Cn1c[nH+]cc1-c1cccc([C@H]2CCCN2C(=O)c2ccnc(Cc3cccc(F)c3)c2)n1 ZINC000257313283 568717124 /nfs/dbraw/zinc/71/71/24/568717124.db2.gz URQVQPBQAOGKFD-XMMPIXPASA-N 1 2 441.510 4.584 40 0 IJABLO Cn1c[nH+]cc1-c1cccc([C@@H]2CCCN2C(=O)c2ccc(Cc3ccccc3F)nc2)n1 ZINC000257321901 568720631 /nfs/dbraw/zinc/72/06/31/568720631.db2.gz WDTNIDHHMCCSCL-DEOSSOPVSA-N 1 2 441.510 4.584 40 0 IJABLO CCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1ccc(C)s1 ZINC000261362246 568733044 /nfs/dbraw/zinc/73/30/44/568733044.db2.gz CKKAYUDUMDFOPF-OAQYLSRUSA-O 1 2 441.602 4.702 40 0 IJABLO O=C(/C=C/c1cc([N+](=O)[O-])ccc1O)c1ccc(NC[C@H]2CCC[N@@H+]3CCCC[C@H]23)cc1 ZINC000008781437 569151550 /nfs/dbraw/zinc/15/15/50/569151550.db2.gz UQSXZUIQXGYDFO-JAUPHYAYSA-N 1 2 435.524 4.873 40 0 IJABLO O=C(/C=C/c1cc([N+](=O)[O-])ccc1O)c1ccc(NC[C@H]2CCC[N@H+]3CCCC[C@H]23)cc1 ZINC000008781437 569151551 /nfs/dbraw/zinc/15/15/51/569151551.db2.gz UQSXZUIQXGYDFO-JAUPHYAYSA-N 1 2 435.524 4.873 40 0 IJABLO CCn1cc(C[N@@H+]2CCO[C@H](c3ccc(Cc4cccc(C(F)(F)F)c4)cn3)C2)c(C)n1 ZINC000019692368 569227915 /nfs/dbraw/zinc/22/79/15/569227915.db2.gz ULZIKFKODCCBFS-QHCPKHFHSA-N 1 2 444.501 4.790 40 0 IJABLO CCn1cc(C[N@H+]2CCO[C@H](c3ccc(Cc4cccc(C(F)(F)F)c4)cn3)C2)c(C)n1 ZINC000019692368 569227916 /nfs/dbraw/zinc/22/79/16/569227916.db2.gz ULZIKFKODCCBFS-QHCPKHFHSA-N 1 2 444.501 4.790 40 0 IJABLO COc1c(Br)cc(Cl)cc1C(=S)N1CC[NH+](Cc2ccccc2)CC1 ZINC000033689716 569245832 /nfs/dbraw/zinc/24/58/32/569245832.db2.gz NHIVVQQVDIFBPE-UHFFFAOYSA-N 1 2 439.806 4.604 40 0 IJABLO CC(C)[C@@H](CO)Nc1nc(Nc2cccc(OC(F)(F)F)c2)cc(-c2ccccc2)[nH+]1 ZINC000329051901 569583312 /nfs/dbraw/zinc/58/33/12/569583312.db2.gz UYSRTDSBTDAOPO-LJQANCHMSA-N 1 2 432.446 5.215 40 0 IJABLO CNc1nc(Nc2ccc(OC(F)F)cc2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000329015830 569583415 /nfs/dbraw/zinc/58/34/15/569583415.db2.gz NCHNAASFBNXBGU-UHFFFAOYSA-N 1 2 426.345 5.429 40 0 IJABLO COc1ccc(Nc2cc(-c3ccccc3)[nH+]c(N[C@@H](CO)C(C)C)n2)cc1C(F)(F)F ZINC000329021365 569584629 /nfs/dbraw/zinc/58/46/29/569584629.db2.gz OGRVJOMPOORCMK-IBGZPJMESA-N 1 2 446.473 5.343 40 0 IJABLO O=C(c1ccccc1Cl)N(CCC[NH+]1CCOCC1)c1nc(-c2ccccc2)cs1 ZINC000000882185 555578088 /nfs/dbraw/zinc/57/80/88/555578088.db2.gz FSQJYHUUXORLDF-UHFFFAOYSA-N 1 2 441.984 4.833 40 0 IJABLO O=C(CSCc1ccc(Br)cc1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000408564248 555917404 /nfs/dbraw/zinc/91/74/04/555917404.db2.gz UECOHNJHEIIIAV-QPJJXVBHSA-N 1 2 445.426 4.540 40 0 IJABLO CCc1cc(C(F)(F)F)n2nc([C@@H]3CCC[N@@H+]3Cc3ccc(OC)c(OC)c3)cc2n1 ZINC000019522339 556779671 /nfs/dbraw/zinc/77/96/71/556779671.db2.gz DTRVUUVHFQWUKO-KRWDZBQOSA-N 1 2 434.462 4.665 40 0 IJABLO CCc1cc(C(F)(F)F)n2nc([C@@H]3CCC[N@H+]3Cc3ccc(OC)c(OC)c3)cc2n1 ZINC000019522339 556779674 /nfs/dbraw/zinc/77/96/74/556779674.db2.gz DTRVUUVHFQWUKO-KRWDZBQOSA-N 1 2 434.462 4.665 40 0 IJABLO CCOc1ncccc1C(=O)N1CCC[C@H](c2[nH+]c(Nc3ccccc3)n3ccsc23)C1 ZINC000019531403 556792116 /nfs/dbraw/zinc/79/21/16/556792116.db2.gz ZDYFQGKMVVNBSC-KRWDZBQOSA-N 1 2 447.564 4.953 40 0 IJABLO CCOc1cc(C[N@@H+]2CCC[C@H]2c2cc3nc(C)cc(C(F)(F)F)n3n2)ccc1OC ZINC000019532015 556792655 /nfs/dbraw/zinc/79/26/55/556792655.db2.gz BQVAIRUQIMGERU-KRWDZBQOSA-N 1 2 434.462 4.801 40 0 IJABLO CCOc1cc(C[N@H+]2CCC[C@H]2c2cc3nc(C)cc(C(F)(F)F)n3n2)ccc1OC ZINC000019532015 556792658 /nfs/dbraw/zinc/79/26/58/556792658.db2.gz BQVAIRUQIMGERU-KRWDZBQOSA-N 1 2 434.462 4.801 40 0 IJABLO CC[C@@H](c1nnnn1C(C)(C)C)[N@H+](Cc1ccccc1)Cc1cc2ccc(C)cc2[nH]c1=O ZINC000001374087 556793031 /nfs/dbraw/zinc/79/30/31/556793031.db2.gz HQUXGUNHKNIBID-QHCPKHFHSA-N 1 2 444.583 4.732 40 0 IJABLO CC[C@@H](c1nnnn1C(C)(C)C)[N@@H+](Cc1ccccc1)Cc1cc2ccc(C)cc2[nH]c1=O ZINC000001374087 556793034 /nfs/dbraw/zinc/79/30/34/556793034.db2.gz HQUXGUNHKNIBID-QHCPKHFHSA-N 1 2 444.583 4.732 40 0 IJABLO Cc1sc2c([C@H]3CCCN(C(=O)[C@@H]4CCCO4)C3)[nH+]c(Nc3ccccc3F)n2c1C ZINC000019561706 556803065 /nfs/dbraw/zinc/80/30/65/556803065.db2.gz VSQJXBVGLYFDTG-LPHOPBHVSA-N 1 2 442.560 4.780 40 0 IJABLO CN(C)C(=O)c1sc2ccccc2c1[C@H]1C[N@H+](Cc2ccc3ncccc3c2)CCO1 ZINC000019697683 556855293 /nfs/dbraw/zinc/85/52/93/556855293.db2.gz ORMBTKZOBJITIS-OAQYLSRUSA-N 1 2 431.561 4.725 40 0 IJABLO CN(C)C(=O)c1sc2ccccc2c1[C@H]1C[N@@H+](Cc2ccc3ncccc3c2)CCO1 ZINC000019697683 556855296 /nfs/dbraw/zinc/85/52/96/556855296.db2.gz ORMBTKZOBJITIS-OAQYLSRUSA-N 1 2 431.561 4.725 40 0 IJABLO Cc1cccnc1[C@H](O)c1cccc(F)c1N1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000072340679 556912539 /nfs/dbraw/zinc/91/25/39/556912539.db2.gz LRKOJXUUOOPIIG-XMMPIXPASA-N 1 2 425.935 4.586 40 0 IJABLO Cc1nc2c(c(N(Cc3ccccc3)C[C@H]3CCCO3)n1)C[N@H+](Cc1ccccc1)CC2 ZINC000072347595 556918711 /nfs/dbraw/zinc/91/87/11/556918711.db2.gz FNQQSJYLIYCXGB-XMMPIXPASA-N 1 2 428.580 4.529 40 0 IJABLO Cc1nc2c(c(N(Cc3ccccc3)C[C@H]3CCCO3)n1)C[N@@H+](Cc1ccccc1)CC2 ZINC000072347595 556918715 /nfs/dbraw/zinc/91/87/15/556918715.db2.gz FNQQSJYLIYCXGB-XMMPIXPASA-N 1 2 428.580 4.529 40 0 IJABLO COc1ccc(CCC(=O)N2CCC(c3ccc(Nc4cccc(C)[nH+]4)cn3)CC2)cc1 ZINC000072374210 556947413 /nfs/dbraw/zinc/94/74/13/556947413.db2.gz RCTGSFGKARZIDA-UHFFFAOYSA-N 1 2 430.552 4.876 40 0 IJABLO Cc1cnc(NC(=O)C[N@@H+]2CC[C@H](c3cc(Cc4cccc(Cl)c4)cc(C)n3)C2)s1 ZINC000072374736 556948753 /nfs/dbraw/zinc/94/87/53/556948753.db2.gz ABIGPSGTKHGCGS-IBGZPJMESA-N 1 2 441.000 4.827 40 0 IJABLO Cc1cnc(NC(=O)C[N@H+]2CC[C@H](c3cc(Cc4cccc(Cl)c4)cc(C)n3)C2)s1 ZINC000072374736 556948756 /nfs/dbraw/zinc/94/87/56/556948756.db2.gz ABIGPSGTKHGCGS-IBGZPJMESA-N 1 2 441.000 4.827 40 0 IJABLO Cn1nc(-c2ccc3ccccc3c2)cc1[C@H]1C[N@@H+]2CC[C@H]1C[C@@H]2CNCc1ccccn1 ZINC000095252493 557130585 /nfs/dbraw/zinc/13/05/85/557130585.db2.gz ZTLKEYROLSIJBC-DFCKQENNSA-N 1 2 437.591 4.603 40 0 biogenic,in-vitro IJABLO CN(Cc1ccccc1)C(=O)c1cn[nH]c1[C@@H]1CCCC[N@@H+]1Cc1cccc2ncccc12 ZINC000585168855 557131457 /nfs/dbraw/zinc/13/14/57/557131457.db2.gz KHQGMXNFVVVCKZ-VWLOTQADSA-N 1 2 439.563 4.957 40 0 IJABLO CN(Cc1ccccc1)C(=O)c1cn[nH]c1[C@@H]1CCCC[N@H+]1Cc1cccc2ncccc12 ZINC000585168855 557131460 /nfs/dbraw/zinc/13/14/60/557131460.db2.gz KHQGMXNFVVVCKZ-VWLOTQADSA-N 1 2 439.563 4.957 40 0 IJABLO CC(C)c1ccc(OC[C@@H](O)C[NH+]2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000026781384 557248407 /nfs/dbraw/zinc/24/84/07/557248407.db2.gz GRXJTADCJJQQRC-MHZLTWQESA-N 1 2 444.619 4.957 40 0 IJABLO CC[N@H+](Cc1ccccc1)[C@@H](c1nnnn1C(C)(C)CC)c1cc2ccc(C)cc2[nH]c1=O ZINC000057589601 557249910 /nfs/dbraw/zinc/24/99/10/557249910.db2.gz XRLPBAIOAASVSC-HSZRJFAPSA-N 1 2 444.583 4.580 40 0 IJABLO CC[N@@H+](Cc1ccccc1)[C@@H](c1nnnn1C(C)(C)CC)c1cc2ccc(C)cc2[nH]c1=O ZINC000057589601 557249915 /nfs/dbraw/zinc/24/99/15/557249915.db2.gz XRLPBAIOAASVSC-HSZRJFAPSA-N 1 2 444.583 4.580 40 0 IJABLO Cc1[nH+]c2ccccc2n1CC(=O)N1CCCC[C@H]1c1ncc(Cc2cccc(F)c2)o1 ZINC000257269301 568697212 /nfs/dbraw/zinc/69/72/12/568697212.db2.gz MPJZDEGTRAKRJJ-QHCPKHFHSA-N 1 2 432.499 4.816 40 0 IJABLO Cc1cc(C[N@H+]2CCC[C@@H]2c2cc3nc(C)c(CCC(=O)NC(C)C)c(C)n3n2)cs1 ZINC000257340531 568728770 /nfs/dbraw/zinc/72/87/70/568728770.db2.gz ZGPCSBSZTRGBSM-JOCHJYFZSA-N 1 2 439.629 4.510 40 0 IJABLO Cc1cc(C[N@@H+]2CCC[C@@H]2c2cc3nc(C)c(CCC(=O)NC(C)C)c(C)n3n2)cs1 ZINC000257340531 568728771 /nfs/dbraw/zinc/72/87/71/568728771.db2.gz ZGPCSBSZTRGBSM-JOCHJYFZSA-N 1 2 439.629 4.510 40 0 IJABLO CCCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1ccccc1 ZINC000261363077 568733195 /nfs/dbraw/zinc/73/31/95/568733195.db2.gz FVOGWRVZDFUHSQ-HSZRJFAPSA-O 1 2 435.573 4.723 40 0 IJABLO CNc1nc(Nc2ccccc2C(F)(F)F)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000329061292 568810770 /nfs/dbraw/zinc/81/07/70/568810770.db2.gz WQNQDHUYVFFSDF-UHFFFAOYSA-N 1 2 428.336 4.690 40 0 IJABLO COC(=O)c1ccc([C@@H]2[C@H](C(=O)c3ccccc3)[C@H](C)Nc3[nH+]c4ccccc4n32)cc1 ZINC000001078335 568845451 /nfs/dbraw/zinc/84/54/51/568845451.db2.gz XWJKIFFAXWAYSB-PBNUPURSSA-N 1 2 425.488 4.725 40 0 IJABLO Cc1cc(C)cc(C2(C(=O)N3CCC[C@H](Cc4cccn5cc[nH+]c45)CC3)CCOCC2)c1 ZINC000221972771 569256403 /nfs/dbraw/zinc/25/64/03/569256403.db2.gz XVMXRADPNRZGFG-QHCPKHFHSA-N 1 2 445.607 4.871 40 0 IJABLO CCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2C=Cc1ccccc1 ZINC000261364437 569315754 /nfs/dbraw/zinc/31/57/54/569315754.db2.gz LLEAYBNMHWDBSE-SFZDQAMXSA-O 1 2 447.584 4.998 40 0 IJABLO CN(C)c1nc2ccccc2cc1C[N@@H+]1CCO[C@H](c2ccc(Cc3ccccc3)cn2)C1 ZINC000019686946 569326317 /nfs/dbraw/zinc/32/63/17/569326317.db2.gz QDILRXUDVCLPQN-MHZLTWQESA-N 1 2 438.575 4.860 40 0 IJABLO CN(C)c1nc2ccccc2cc1C[N@H+]1CCO[C@H](c2ccc(Cc3ccccc3)cn2)C1 ZINC000019686946 569326319 /nfs/dbraw/zinc/32/63/19/569326319.db2.gz QDILRXUDVCLPQN-MHZLTWQESA-N 1 2 438.575 4.860 40 0 IJABLO COc1ccccc1C[N@@H+]1CCCC[C@@H]1c1ncc(C(=O)Nc2ccccc2OC)c(C)n1 ZINC000019755853 569328505 /nfs/dbraw/zinc/32/85/05/569328505.db2.gz RBXMYCMIUQCNKW-JOCHJYFZSA-N 1 2 446.551 4.782 40 0 IJABLO COc1ccccc1C[N@H+]1CCCC[C@@H]1c1ncc(C(=O)Nc2ccccc2OC)c(C)n1 ZINC000019755853 569328506 /nfs/dbraw/zinc/32/85/06/569328506.db2.gz RBXMYCMIUQCNKW-JOCHJYFZSA-N 1 2 446.551 4.782 40 0 IJABLO O=C1[C@@H]2C[C@@H](C[N@@H+]2Cc2ccc3ccccc3n2)Oc2ccccc2N1Cc1ccccc1 ZINC000096111774 291393641 /nfs/dbraw/zinc/39/36/41/291393641.db2.gz ZYRNDSIDFRECEW-OZXSUGGESA-N 1 2 435.527 4.804 40 0 biogenic,in-vitro IJABLO O=C1[C@@H]2C[C@@H](C[N@H+]2Cc2ccc3ccccc3n2)Oc2ccccc2N1Cc1ccccc1 ZINC000096111774 291393643 /nfs/dbraw/zinc/39/36/43/291393643.db2.gz ZYRNDSIDFRECEW-OZXSUGGESA-N 1 2 435.527 4.804 40 0 biogenic,in-vitro IJABLO Cc1ccc(NC(=O)COC(=O)C[NH+](Cc2ccccc2)Cc2ccccc2)cc1Cl ZINC000408667762 556056089 /nfs/dbraw/zinc/05/60/89/556056089.db2.gz KOPFFONONZOZNK-UHFFFAOYSA-N 1 2 436.939 4.833 40 0 IJABLO CC(C)c1cc(C(F)(F)F)c2c(n1)onc2[C@H]1CCCN(C(=O)CCCn2cc[nH+]c2)C1 ZINC000019452002 556762673 /nfs/dbraw/zinc/76/26/73/556762673.db2.gz ASLLTQCRCLYOAO-HNNXBMFYSA-N 1 2 449.477 4.748 40 0 IJABLO CCc1cc(C(F)(F)F)n2nc([C@H]3CCC[N@@H+]3Cc3ccc(OC)c(OC)c3)cc2n1 ZINC000019522340 556779631 /nfs/dbraw/zinc/77/96/31/556779631.db2.gz DTRVUUVHFQWUKO-QGZVFWFLSA-N 1 2 434.462 4.665 40 0 IJABLO CCc1cc(C(F)(F)F)n2nc([C@H]3CCC[N@H+]3Cc3ccc(OC)c(OC)c3)cc2n1 ZINC000019522340 556779632 /nfs/dbraw/zinc/77/96/32/556779632.db2.gz DTRVUUVHFQWUKO-QGZVFWFLSA-N 1 2 434.462 4.665 40 0 IJABLO CCOc1cc([C@H]2[NH2+][C@@H](c3ccc(C)cn3)Cc3cc(OC)c(OC)cc32)ccc1OC ZINC000019532163 556792630 /nfs/dbraw/zinc/79/26/30/556792630.db2.gz DJGJVJQTGCHLEJ-QFQXNSOFSA-N 1 2 434.536 4.791 40 0 IJABLO Cc1c(C[N@@H+]2CCCC[C@@H]2c2nc(C)c3c(n2)N(Cc2ccccc2)CCC3)cnn1C ZINC000019706137 556864210 /nfs/dbraw/zinc/86/42/10/556864210.db2.gz XCJWQCVBMBPFMZ-XMMPIXPASA-N 1 2 430.600 4.507 40 0 IJABLO Cc1c(C[N@H+]2CCCC[C@@H]2c2nc(C)c3c(n2)N(Cc2ccccc2)CCC3)cnn1C ZINC000019706137 556864212 /nfs/dbraw/zinc/86/42/12/556864212.db2.gz XCJWQCVBMBPFMZ-XMMPIXPASA-N 1 2 430.600 4.507 40 0 IJABLO Cc1nc([C@H]2CCC[N@H+]2Cc2ccccc2OCC(C)C)ncc1C(=O)N1CCCCC1 ZINC000019756131 556899802 /nfs/dbraw/zinc/89/98/02/556899802.db2.gz BWGJTEMGDSFNMZ-HSZRJFAPSA-N 1 2 436.600 4.783 40 0 IJABLO Cc1nc([C@H]2CCC[N@@H+]2Cc2ccccc2OCC(C)C)ncc1C(=O)N1CCCCC1 ZINC000019756131 556899804 /nfs/dbraw/zinc/89/98/04/556899804.db2.gz BWGJTEMGDSFNMZ-HSZRJFAPSA-N 1 2 436.600 4.783 40 0 IJABLO O=C(C[N@H+]1CCC[C@@H]1c1ccc(Nc2ccc(F)cn2)cn1)Nc1ccc2ncccc2c1 ZINC000072353208 556925902 /nfs/dbraw/zinc/92/59/02/556925902.db2.gz MDIKHTJAIUYXAV-HSZRJFAPSA-N 1 2 442.498 4.683 40 0 IJABLO O=C(C[N@@H+]1CCC[C@@H]1c1ccc(Nc2ccc(F)cn2)cn1)Nc1ccc2ncccc2c1 ZINC000072353208 556925905 /nfs/dbraw/zinc/92/59/05/556925905.db2.gz MDIKHTJAIUYXAV-HSZRJFAPSA-N 1 2 442.498 4.683 40 0 IJABLO Cc1cc(-c2ccc(N)[nH+]c2)cc([C@@H]2CCCN(C(=O)c3cc4cc(F)ccc4n3C)C2)n1 ZINC000072353673 556927616 /nfs/dbraw/zinc/92/76/16/556927616.db2.gz KIGNECTXCOXZOP-GOSISDBHSA-N 1 2 443.526 4.685 40 0 IJABLO Cc1cnc(NC(=O)C[N@@H+]2CCC[C@H](c3cc(Cc4cccc(F)c4)cc(C)n3)C2)s1 ZINC000072353821 556928321 /nfs/dbraw/zinc/92/83/21/556928321.db2.gz PJSWFDOIXYIANG-FQEVSTJZSA-N 1 2 438.572 4.703 40 0 IJABLO Cc1cnc(NC(=O)C[N@H+]2CCC[C@H](c3cc(Cc4cccc(F)c4)cc(C)n3)C2)s1 ZINC000072353821 556928324 /nfs/dbraw/zinc/92/83/24/556928324.db2.gz PJSWFDOIXYIANG-FQEVSTJZSA-N 1 2 438.572 4.703 40 0 IJABLO Cc1cccc(C2(CNc3cc(CCn4ncc5ccccc54)[nH+]c(C)n3)CCOCC2)c1 ZINC000072373285 556946127 /nfs/dbraw/zinc/94/61/27/556946127.db2.gz OKVKNHKVGKXWIM-UHFFFAOYSA-N 1 2 441.579 4.846 40 0 IJABLO COc1ccc(CCC(=O)N2CCC[C@@H](c3cccc(-n4cc[nH+]c4C(C)C)n3)C2)cc1 ZINC000072378933 556957012 /nfs/dbraw/zinc/95/70/12/556957012.db2.gz WAHRSOYDVRULIF-OAQYLSRUSA-N 1 2 432.568 4.738 40 0 IJABLO O=C(Nc1ccccc1)N1Cc2[nH+]c[nH]c2C[C@H]1c1nc(-c2ccc3ccccc3c2)no1 ZINC000015675946 560094889 /nfs/dbraw/zinc/09/48/89/560094889.db2.gz NDJLCTPANWLKQL-QFIPXVFZSA-N 1 2 436.475 4.944 40 0 biogenic,in-vitro IJABLO O=C(Nc1ccccc1)N1Cc2[nH]c[nH+]c2C[C@H]1c1nc(-c2ccc3ccccc3c2)no1 ZINC000015675946 560094891 /nfs/dbraw/zinc/09/48/91/560094891.db2.gz NDJLCTPANWLKQL-QFIPXVFZSA-N 1 2 436.475 4.944 40 0 biogenic,in-vitro IJABLO O=C(Nc1cccc(F)c1)N1Cc2[nH+]c[nH]c2C[C@H]1c1nc(-c2ccc(Cl)cc2)no1 ZINC000015675864 560095656 /nfs/dbraw/zinc/09/56/56/560095656.db2.gz FFQRYUNBSVXFHQ-SFHVURJKSA-N 1 2 438.850 4.584 40 0 biogenic,in-vitro IJABLO O=C(Nc1cccc(F)c1)N1Cc2[nH]c[nH+]c2C[C@H]1c1nc(-c2ccc(Cl)cc2)no1 ZINC000015675864 560095657 /nfs/dbraw/zinc/09/56/57/560095657.db2.gz FFQRYUNBSVXFHQ-SFHVURJKSA-N 1 2 438.850 4.584 40 0 biogenic,in-vitro IJABLO O=C(Nc1ccccc1)N1Cc2[nH+]c[nH]c2C[C@H]1c1nc(-c2ccc(F)c(Cl)c2)no1 ZINC000015707319 560096758 /nfs/dbraw/zinc/09/67/58/560096758.db2.gz NPSASBPFLCUDOU-SFHVURJKSA-N 1 2 438.850 4.584 40 0 biogenic,in-vitro IJABLO O=C(Nc1ccccc1)N1Cc2[nH]c[nH+]c2C[C@H]1c1nc(-c2ccc(F)c(Cl)c2)no1 ZINC000015707319 560096759 /nfs/dbraw/zinc/09/67/59/560096759.db2.gz NPSASBPFLCUDOU-SFHVURJKSA-N 1 2 438.850 4.584 40 0 biogenic,in-vitro IJABLO CCN(CC)c1cc(C)[nH+]c(Nc2ccc(NS(=O)(=O)c3ccc(C)cc3C)cc2)n1 ZINC000009572501 562973401 /nfs/dbraw/zinc/97/34/01/562973401.db2.gz UTDFROIVFCEJLQ-UHFFFAOYSA-N 1 2 439.585 4.792 40 0 IJABLO Cc1[nH+]c2ccccc2n1CC(=O)N1CCC[C@H]1c1ncc(Cc2cccc(Cl)c2)o1 ZINC000257254696 568690704 /nfs/dbraw/zinc/69/07/04/568690704.db2.gz KEGWIFVRXSKGTG-QFIPXVFZSA-N 1 2 434.927 4.941 40 0 IJABLO CC(C)c1[nH+]ccn1-c1cccc([C@@H]2CCCN2C(=O)c2cccc(Cn3cccn3)c2)n1 ZINC000257280341 568702480 /nfs/dbraw/zinc/70/24/80/568702480.db2.gz OKLUNMJEWHAWBL-QHCPKHFHSA-N 1 2 440.551 4.613 40 0 IJABLO COc1cccc2cc(C[N@@H+]3CCO[C@H](c4ccc(Nc5nc(C)cc(C)n5)cn4)C3)oc21 ZINC000257312785 568716892 /nfs/dbraw/zinc/71/68/92/568716892.db2.gz UPLWPXBFNPTWRS-QHCPKHFHSA-N 1 2 445.523 4.560 40 0 IJABLO COc1cccc2cc(C[N@H+]3CCO[C@H](c4ccc(Nc5nc(C)cc(C)n5)cn4)C3)oc21 ZINC000257312785 568716893 /nfs/dbraw/zinc/71/68/93/568716893.db2.gz UPLWPXBFNPTWRS-QHCPKHFHSA-N 1 2 445.523 4.560 40 0 IJABLO Cc1ccc2n[nH]c(C(=O)N3CCC[C@@H](c4cc(Nc5nccs5)cc(C)[nH+]4)C3)c2c1 ZINC000257321205 568720476 /nfs/dbraw/zinc/72/04/76/568720476.db2.gz WAPGGBDPXTYLAL-MRXNPFEDSA-N 1 2 432.553 4.795 40 0 IJABLO CCCC(=O)N1c2ccccc2-c2c(=O)[nH]c(SC)n[n+]2[C@@H]1c1cccc2ccccc21 ZINC000261363958 568733512 /nfs/dbraw/zinc/73/35/12/568733512.db2.gz IRYXZCQIQNMGLK-XMMPIXPASA-O 1 2 443.552 4.705 40 0 IJABLO Fc1ccc(CNc2cc(-c3cccc(OC(F)(F)F)c3)[nH+]c(NC3CCCC3)n2)cc1 ZINC000328957793 568807584 /nfs/dbraw/zinc/80/75/84/568807584.db2.gz ALRWELYJGPALEH-UHFFFAOYSA-N 1 2 446.448 4.992 40 0 IJABLO CC(C)Nc1nc(NCc2ccc(Cl)cc2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000329005835 568809110 /nfs/dbraw/zinc/80/91/10/568809110.db2.gz KZJMBNWVMPUQPH-UHFFFAOYSA-N 1 2 436.865 4.972 40 0 IJABLO Fc1cccc(CNc2cc(-c3cccc(OC(F)(F)F)c3)[nH+]c(NC3CCCC3)n2)c1 ZINC000329045549 568810314 /nfs/dbraw/zinc/81/03/14/568810314.db2.gz TWOSBYXZYANMGU-UHFFFAOYSA-N 1 2 446.448 4.992 40 0 IJABLO Brc1ccccc1CNc1cc(-c2cccnc2)[nH+]c(NC2CCCCC2)n1 ZINC000329065051 568810950 /nfs/dbraw/zinc/81/09/50/568810950.db2.gz XNXIKXOKBJYKEH-UHFFFAOYSA-N 1 2 438.373 4.502 40 0 IJABLO CN(C)c1nc(N2CCCCC2)[nH+]cc1NC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 ZINC000224146400 568907286 /nfs/dbraw/zinc/90/72/86/568907286.db2.gz HGCUJUPRXYZTJN-UHFFFAOYSA-N 1 2 442.873 4.849 40 0 IJABLO CCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2C=Cc1ccccc1 ZINC000261364436 569315761 /nfs/dbraw/zinc/31/57/61/569315761.db2.gz LLEAYBNMHWDBSE-BQXQKYNTSA-O 1 2 447.584 4.998 40 0 IJABLO CN(C)C(=O)c1sc2ccccc2c1[C@H]1C[N@H+](Cc2c[nH]nc2-c2ccccc2)CCO1 ZINC000019697619 569326964 /nfs/dbraw/zinc/32/69/64/569326964.db2.gz HBGUFYNEJDAVPI-HXUWFJFHSA-N 1 2 446.576 4.567 40 0 IJABLO CN(C)C(=O)c1sc2ccccc2c1[C@H]1C[N@@H+](Cc2c[nH]nc2-c2ccccc2)CCO1 ZINC000019697619 569326966 /nfs/dbraw/zinc/32/69/66/569326966.db2.gz HBGUFYNEJDAVPI-HXUWFJFHSA-N 1 2 446.576 4.567 40 0 IJABLO Cc1nc([C@H]2CCCC[N@@H+]2Cc2ccccc2)nc2c1CCC(=O)N2Cc1ccccc1 ZINC000019703794 569327393 /nfs/dbraw/zinc/32/73/93/569327393.db2.gz ZWYGQWGGNWOVJW-XMMPIXPASA-N 1 2 426.564 4.992 40 0 IJABLO Cc1nc([C@H]2CCCC[N@H+]2Cc2ccccc2)nc2c1CCC(=O)N2Cc1ccccc1 ZINC000019703794 569327394 /nfs/dbraw/zinc/32/73/94/569327394.db2.gz ZWYGQWGGNWOVJW-XMMPIXPASA-N 1 2 426.564 4.992 40 0 IJABLO COc1ccc(C[N@@H+]2CCCC[C@H]2c2ncc(C(=O)Nc3ccccc3)c(C)n2)cc1OC ZINC000019764825 569329099 /nfs/dbraw/zinc/32/90/99/569329099.db2.gz GODPRINPJUKFGY-QFIPXVFZSA-N 1 2 446.551 4.782 40 0 IJABLO COc1ccc(C[N@H+]2CCCC[C@H]2c2ncc(C(=O)Nc3ccccc3)c(C)n2)cc1OC ZINC000019764825 569329101 /nfs/dbraw/zinc/32/91/01/569329101.db2.gz GODPRINPJUKFGY-QFIPXVFZSA-N 1 2 446.551 4.782 40 0 IJABLO CC(C)[C@H](CO)Nc1nc(Nc2ccccc2Br)cc(-c2ccccc2)[nH+]1 ZINC000329045490 569583371 /nfs/dbraw/zinc/58/33/71/569583371.db2.gz TVVUYCGQXKSSFV-IBGZPJMESA-N 1 2 427.346 5.079 40 0 IJABLO Cc1ccc(NC(=O)N2Cc3[nH+]c[nH]c3C[C@H]2c2nc(-c3ccc(Cl)cc3)no2)cc1 ZINC000012530132 525149725 /nfs/dbraw/zinc/14/97/25/525149725.db2.gz QOLKNWLOYSXGEW-IBGZPJMESA-N 1 2 434.887 4.753 40 0 biogenic,in-vitro IJABLO Cc1ccc(NC(=O)N2Cc3[nH]c[nH+]c3C[C@H]2c2nc(-c3ccc(Cl)cc3)no2)cc1 ZINC000012530132 525149734 /nfs/dbraw/zinc/14/97/34/525149734.db2.gz QOLKNWLOYSXGEW-IBGZPJMESA-N 1 2 434.887 4.753 40 0 biogenic,in-vitro IJABLO CC1(C)CC([N@H+](Cc2ccc(OCC(=O)[O-])cc2)Cc2ccccc2F)CC(C)(C)[NH2+]1 ZINC000013992603 556353136 /nfs/dbraw/zinc/35/31/36/556353136.db2.gz TYCGQWMLFKULOV-UHFFFAOYSA-N 1 2 428.548 4.601 40 0 IJABLO CC1(C)CC([N@@H+](Cc2ccc(OCC(=O)[O-])cc2)Cc2ccccc2F)CC(C)(C)[NH2+]1 ZINC000013992603 556353138 /nfs/dbraw/zinc/35/31/38/556353138.db2.gz TYCGQWMLFKULOV-UHFFFAOYSA-N 1 2 428.548 4.601 40 0 IJABLO O=C([O-])C[C@@H]1CC[N@H+](Cc2ccccc2OC(F)(F)F)C[C@@H]1Cc1[nH]c2ccccc2[nH+]1 ZINC000514288537 556624644 /nfs/dbraw/zinc/62/46/44/556624644.db2.gz CDEXDUBYZNRWGR-RDJZCZTQSA-N 1 2 447.457 4.617 40 0 biogenic,in-vitro IJABLO O=C([O-])C[C@@H]1CC[N@@H+](Cc2ccccc2OC(F)(F)F)C[C@@H]1Cc1[nH]c2ccccc2[nH+]1 ZINC000514288537 556624647 /nfs/dbraw/zinc/62/46/47/556624647.db2.gz CDEXDUBYZNRWGR-RDJZCZTQSA-N 1 2 447.457 4.617 40 0 biogenic,in-vitro IJABLO CCCCC[C@]1(O)CC[N@H+](CC(=O)Nc2cc(F)ccc2C)C[C@@H]1Oc1ccccc1 ZINC000257334228 556705990 /nfs/dbraw/zinc/70/59/90/556705990.db2.gz YFBZSDVPGQOLKZ-ZCYQVOJMSA-N 1 2 428.548 4.537 40 0 IJABLO CCCCC[C@]1(O)CC[N@@H+](CC(=O)Nc2cc(F)ccc2C)C[C@@H]1Oc1ccccc1 ZINC000257334228 556705992 /nfs/dbraw/zinc/70/59/92/556705992.db2.gz YFBZSDVPGQOLKZ-ZCYQVOJMSA-N 1 2 428.548 4.537 40 0 IJABLO C/C(=C\c1ccccc1)C[N@@H+]1CCO[C@H](c2cc(CCOc3cccc(F)c3)n(C)n2)C1 ZINC000257256437 556712012 /nfs/dbraw/zinc/71/20/12/556712012.db2.gz KLMJJGOUJJLISS-NIVBKCCZSA-N 1 2 435.543 4.658 40 0 IJABLO C/C(=C\c1ccccc1)C[N@H+]1CCO[C@H](c2cc(CCOc3cccc(F)c3)n(C)n2)C1 ZINC000257256437 556712014 /nfs/dbraw/zinc/71/20/14/556712014.db2.gz KLMJJGOUJJLISS-NIVBKCCZSA-N 1 2 435.543 4.658 40 0 IJABLO CCOc1ncccc1C(=O)N1CCC[C@@H](c2[nH+]c(Nc3ccccc3)n3ccsc23)C1 ZINC000019531401 556792092 /nfs/dbraw/zinc/79/20/92/556792092.db2.gz ZDYFQGKMVVNBSC-QGZVFWFLSA-N 1 2 447.564 4.953 40 0 IJABLO CC(=O)Nc1ccc(Oc2cc(C)[nH+]c([C@H]3CCCN(C(=O)c4ccccn4)C3)c2)cc1 ZINC000019570286 556810402 /nfs/dbraw/zinc/81/04/02/556810402.db2.gz RACTWUFHRGOPBP-IBGZPJMESA-N 1 2 430.508 4.556 40 0 IJABLO Cc1nc([C@H]2CCCC[N@@H+]2Cc2ccc(F)cc2)nc2c1CCC(=O)N2Cc1ccccn1 ZINC000019695827 556852663 /nfs/dbraw/zinc/85/26/63/556852663.db2.gz FPTUEZNLYNQMBV-HSZRJFAPSA-N 1 2 445.542 4.526 40 0 IJABLO Cc1nc([C@H]2CCCC[N@H+]2Cc2ccc(F)cc2)nc2c1CCC(=O)N2Cc1ccccn1 ZINC000019695827 556852667 /nfs/dbraw/zinc/85/26/67/556852667.db2.gz FPTUEZNLYNQMBV-HSZRJFAPSA-N 1 2 445.542 4.526 40 0 IJABLO Cc1c(CCNC(=O)c2sc3ccccc3c2[C@H]2C[N@H+](C)CCO2)c2ccccc2n1C ZINC000019696735 556853754 /nfs/dbraw/zinc/85/37/54/556853754.db2.gz DSYKAKBCLHBGOF-JOCHJYFZSA-N 1 2 447.604 4.677 40 0 IJABLO Cc1c(CCNC(=O)c2sc3ccccc3c2[C@H]2C[N@@H+](C)CCO2)c2ccccc2n1C ZINC000019696735 556853758 /nfs/dbraw/zinc/85/37/58/556853758.db2.gz DSYKAKBCLHBGOF-JOCHJYFZSA-N 1 2 447.604 4.677 40 0 IJABLO COc1ccccc1-c1ccc(C[N@@H+]2CCC[C@H]2c2nc(C)c3c(n2)N(C)C(=O)CC3)cc1 ZINC000019742112 556885882 /nfs/dbraw/zinc/88/58/82/556885882.db2.gz SLVGZMSTGWQWEB-QHCPKHFHSA-N 1 2 442.563 4.707 40 0 IJABLO COc1ccccc1-c1ccc(C[N@H+]2CCC[C@H]2c2nc(C)c3c(n2)N(C)C(=O)CC3)cc1 ZINC000019742112 556885886 /nfs/dbraw/zinc/88/58/86/556885886.db2.gz SLVGZMSTGWQWEB-QHCPKHFHSA-N 1 2 442.563 4.707 40 0 IJABLO O=C(Nc1nccs1)c1cc([C@@H]2C[N@H+](Cc3ccc(F)cc3)CCO2)nc2ccccc21 ZINC000019759506 556903119 /nfs/dbraw/zinc/90/31/19/556903119.db2.gz VAJNRIOUKGSBDU-QFIPXVFZSA-N 1 2 448.523 4.656 40 0 IJABLO O=C(Nc1nccs1)c1cc([C@@H]2C[N@@H+](Cc3ccc(F)cc3)CCO2)nc2ccccc21 ZINC000019759506 556903123 /nfs/dbraw/zinc/90/31/23/556903123.db2.gz VAJNRIOUKGSBDU-QFIPXVFZSA-N 1 2 448.523 4.656 40 0 IJABLO Cc1ccc2n[nH]c(C(=O)N3CCC[C@H]3c3cc(Nc4ccc(F)cn4)cc(C)[nH+]3)c2c1 ZINC000072372753 556944166 /nfs/dbraw/zinc/94/41/66/556944166.db2.gz QYRVSFRGEBVJEH-NRFANRHFSA-N 1 2 430.487 4.830 40 0 IJABLO O=C(C=Cc1c[nH]c[nH+]1)N1CCC(c2cc3ccccc3c(Nc3nccs3)n2)CC1 ZINC000585290945 557228339 /nfs/dbraw/zinc/22/83/39/557228339.db2.gz HPHCRRKMTXYPEM-AATRIKPKSA-N 1 2 430.537 4.577 40 0 IJABLO CC(C)(C)OC(=O)N1CCN(c2[nH+]cccc2[C@H]2CCCCN2C(=O)OC(C)(C)C)CC1 ZINC000072216491 557342926 /nfs/dbraw/zinc/34/29/26/557342926.db2.gz AYQQKNPNTIMSBS-LJQANCHMSA-N 1 2 446.592 4.601 40 0 IJABLO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=O)COc4cccc(C)c4)cc3n2)cc1 ZINC000019638645 557503495 /nfs/dbraw/zinc/50/34/95/557503495.db2.gz RSJYMGHLMFMVDB-UHFFFAOYSA-N 1 2 443.551 4.901 40 0 IJABLO CSc1ccc(S(=O)(=O)Nc2ccc([NH+]3CCCCC3)cc2)cc1NC(=O)C(C)C ZINC000224979930 557674161 /nfs/dbraw/zinc/67/41/61/557674161.db2.gz MRBZFISNFMJNHU-UHFFFAOYSA-N 1 2 447.626 4.794 40 0 IJABLO C[NH+](C)c1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2C2CCCC2)cc1 ZINC000225022424 557678921 /nfs/dbraw/zinc/67/89/21/557678921.db2.gz XSSOLRTVVMXDHF-ZEQRLZLVSA-N 1 2 431.609 4.853 40 0 IJABLO Cc1ccc(-c2noc([C@@H]3Cc4[nH]c[nH+]c4CN3C(=O)Nc3ccc(Cl)cc3)n2)cc1 ZINC000015675804 560094944 /nfs/dbraw/zinc/09/49/44/560094944.db2.gz ZFVNNFWSOLGIQZ-IBGZPJMESA-N 1 2 434.887 4.753 40 0 biogenic,in-vitro IJABLO Cc1ccc(-c2noc([C@@H]3Cc4[nH+]c[nH]c4CN3C(=O)Nc3ccc(Cl)cc3)n2)cc1 ZINC000015675804 560094945 /nfs/dbraw/zinc/09/49/45/560094945.db2.gz ZFVNNFWSOLGIQZ-IBGZPJMESA-N 1 2 434.887 4.753 40 0 biogenic,in-vitro IJABLO Cc1ccc(F)c(NC(=O)C[NH+]2CCC(c3ccnc(Nc4ccc(F)cn4)c3)CC2)c1 ZINC000257262624 568694495 /nfs/dbraw/zinc/69/44/95/568694495.db2.gz LMCZOYDHAGPKAH-UHFFFAOYSA-N 1 2 437.494 4.625 40 0 IJABLO C[N@H+](CC(=O)N1CCC[C@@H]1c1ncc(Cc2ccc(Cl)cc2)o1)Cc1ccccc1F ZINC000257270369 568697810 /nfs/dbraw/zinc/69/78/10/568697810.db2.gz MTXLTOLDZUEUJH-JOCHJYFZSA-N 1 2 441.934 4.853 40 0 IJABLO C[N@@H+](CC(=O)N1CCC[C@@H]1c1ncc(Cc2ccc(Cl)cc2)o1)Cc1ccccc1F ZINC000257270369 568697813 /nfs/dbraw/zinc/69/78/13/568697813.db2.gz MTXLTOLDZUEUJH-JOCHJYFZSA-N 1 2 441.934 4.853 40 0 IJABLO O=C(c1ccccc1C[NH+]1CCOCC1)N1CCC[C@H](Cc2cncc3ccccc32)CC1 ZINC000257271807 568698474 /nfs/dbraw/zinc/69/84/74/568698474.db2.gz MZWGVLJEUOFFSY-QFIPXVFZSA-N 1 2 443.591 4.552 40 0 IJABLO Cc1[nH+]c2ccccc2n1CC(=O)N1CCC[C@@H]1c1ncc(Cc2ccc(Cl)cc2)o1 ZINC000257275503 568699987 /nfs/dbraw/zinc/69/99/87/568699987.db2.gz NPRCSOXJORHQIQ-JOCHJYFZSA-N 1 2 434.927 4.941 40 0 IJABLO Cc1cc(C[N@H+]2CCC[C@H]2c2cc3nc(C)c(CCC(=O)NC(C)C)c(C)n3n2)cs1 ZINC000257340532 568728747 /nfs/dbraw/zinc/72/87/47/568728747.db2.gz ZGPCSBSZTRGBSM-QFIPXVFZSA-N 1 2 439.629 4.510 40 0 IJABLO Cc1cc(C[N@@H+]2CCC[C@H]2c2cc3nc(C)c(CCC(=O)NC(C)C)c(C)n3n2)cs1 ZINC000257340532 568728749 /nfs/dbraw/zinc/72/87/49/568728749.db2.gz ZGPCSBSZTRGBSM-QFIPXVFZSA-N 1 2 439.629 4.510 40 0 IJABLO CCNc1nc(Nc2ccc(F)c(Cl)c2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000328985276 568808535 /nfs/dbraw/zinc/80/85/35/568808535.db2.gz HRVBTMNMLSKNFH-UHFFFAOYSA-N 1 2 426.801 4.854 40 0 IJABLO FC(F)(F)Oc1cccc(-c2cc(NCc3cccs3)nc(NC3CCCC3)[nH+]2)c1 ZINC000329030705 568809942 /nfs/dbraw/zinc/80/99/42/568809942.db2.gz QEYYDPBKYYGAJI-UHFFFAOYSA-N 1 2 434.487 4.914 40 0 IJABLO C[C@@H]1CCCC[N@@H+]1c1ccc(N)cc1NC(=O)c1ccccc1I ZINC000226259186 569177851 /nfs/dbraw/zinc/17/78/51/569177851.db2.gz XXFKYFAZDLTZCZ-CYBMUJFWSA-N 1 2 435.309 4.505 40 0 IJABLO C[C@@H]1CCCC[N@H+]1c1ccc(N)cc1NC(=O)c1ccccc1I ZINC000226259186 569177852 /nfs/dbraw/zinc/17/78/52/569177852.db2.gz XXFKYFAZDLTZCZ-CYBMUJFWSA-N 1 2 435.309 4.505 40 0 IJABLO Cc1nc([C@@H]2CCCC[N@@H+]2Cc2cccc(F)c2)ncc1C(=O)NCc1ccc(F)cc1 ZINC000019764971 569238685 /nfs/dbraw/zinc/23/86/85/569238685.db2.gz RXORZGCTARXXRA-QHCPKHFHSA-N 1 2 436.506 4.720 40 0 IJABLO Cc1nc([C@@H]2CCCC[N@H+]2Cc2cccc(F)c2)ncc1C(=O)NCc1ccc(F)cc1 ZINC000019764971 569238687 /nfs/dbraw/zinc/23/86/87/569238687.db2.gz RXORZGCTARXXRA-QHCPKHFHSA-N 1 2 436.506 4.720 40 0 IJABLO c1ccc(-c2cc(Nc3ccc(N4CCOCC4)cc3)nc(NC3CCCCC3)[nH+]2)cc1 ZINC000328967932 569584331 /nfs/dbraw/zinc/58/43/31/569584331.db2.gz CWMFGJCBJOXZDY-UHFFFAOYSA-N 1 2 429.568 5.468 40 0 IJABLO CC(C)c1ccccc1OC[C@H](O)C[NH+]1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000034930111 519847577 /nfs/dbraw/zinc/84/75/77/519847577.db2.gz GZUZJIBZHURGIA-AREMUKBSSA-N 1 2 444.619 4.957 40 0 IJABLO Cc1cc(C)cc(NC(=O)NC2CC[NH+](CC(=O)Nc3cccc(Cl)c3Cl)CC2)c1 ZINC000012644511 524427181 /nfs/dbraw/zinc/42/71/81/524427181.db2.gz MLIPWGTZSBYVBC-UHFFFAOYSA-N 1 2 449.382 4.835 40 0 IJABLO O=C(C[NH+]1CCC(C(=O)c2ccccc2)CC1)Nc1ccc(OCc2ccccc2)cc1 ZINC000012877349 526725845 /nfs/dbraw/zinc/72/58/45/526725845.db2.gz RCLLGOKJQRNMHU-UHFFFAOYSA-N 1 2 428.532 4.799 40 0 IJABLO CC(C)(C)c1ccc(OCC(=O)NCc2ccccc2-n2cc[nH+]c2)c(Br)c1 ZINC000044845603 556669449 /nfs/dbraw/zinc/66/94/49/556669449.db2.gz HZSIPPXIRKSMIT-UHFFFAOYSA-N 1 2 442.357 4.628 40 0 IJABLO C/C(=C\c1ccccc1)C[N@@H+]1CCO[C@@H](c2cc(CCOc3cccc(F)c3)n(C)n2)C1 ZINC000257256436 556712110 /nfs/dbraw/zinc/71/21/10/556712110.db2.gz KLMJJGOUJJLISS-NGIPLVLYSA-N 1 2 435.543 4.658 40 0 IJABLO C/C(=C\c1ccccc1)C[N@H+]1CCO[C@@H](c2cc(CCOc3cccc(F)c3)n(C)n2)C1 ZINC000257256436 556712111 /nfs/dbraw/zinc/71/21/11/556712111.db2.gz KLMJJGOUJJLISS-NGIPLVLYSA-N 1 2 435.543 4.658 40 0 IJABLO C/C(=C\c1ccccc1)C[N@@H+]1CCO[C@H](c2cc(CCOc3ccccc3F)n(C)n2)C1 ZINC000257288199 556715691 /nfs/dbraw/zinc/71/56/91/556715691.db2.gz PTHSFYHGPACUDQ-WFTVZMDTSA-N 1 2 435.543 4.658 40 0 IJABLO C/C(=C\c1ccccc1)C[N@H+]1CCO[C@H](c2cc(CCOc3ccccc3F)n(C)n2)C1 ZINC000257288199 556715692 /nfs/dbraw/zinc/71/56/92/556715692.db2.gz PTHSFYHGPACUDQ-WFTVZMDTSA-N 1 2 435.543 4.658 40 0 IJABLO O=c1[nH]c(-c2ccncc2)nc2c1CC[N@@H+](Cc1ccc(OCc3ccccc3F)cc1)C2 ZINC000019349612 556744515 /nfs/dbraw/zinc/74/45/15/556744515.db2.gz NJXGFFMNWZJROG-UHFFFAOYSA-N 1 2 442.494 4.521 40 0 IJABLO O=c1[nH]c(-c2ccncc2)nc2c1CC[N@H+](Cc1ccc(OCc3ccccc3F)cc1)C2 ZINC000019349612 556744519 /nfs/dbraw/zinc/74/45/19/556744519.db2.gz NJXGFFMNWZJROG-UHFFFAOYSA-N 1 2 442.494 4.521 40 0 IJABLO C[C@H](CC(=O)N1CCC[C@@H](c2nc(-c3cccs3)cc(C(F)(F)F)n2)C1)n1cc[nH+]c1 ZINC000019455222 556765517 /nfs/dbraw/zinc/76/55/17/556765517.db2.gz DQTZUCQUHHYDDA-HUUCEWRRSA-N 1 2 449.502 4.778 40 0 IJABLO CCc1cc(C(F)(F)F)n2nc([C@@H]3CCC[N@@H+]3Cc3cccc(OCCOC)c3)cc2n1 ZINC000019522343 556779730 /nfs/dbraw/zinc/77/97/30/556779730.db2.gz CNEOGMOMVOUQAP-FQEVSTJZSA-N 1 2 448.489 4.673 40 0 IJABLO CCc1cc(C(F)(F)F)n2nc([C@@H]3CCC[N@H+]3Cc3cccc(OCCOC)c3)cc2n1 ZINC000019522343 556779731 /nfs/dbraw/zinc/77/97/31/556779731.db2.gz CNEOGMOMVOUQAP-FQEVSTJZSA-N 1 2 448.489 4.673 40 0 IJABLO CCc1ncc(C[N@@H+]2CCCC[C@H]2c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](C(C)C)N3)cn1 ZINC000019523418 556780667 /nfs/dbraw/zinc/78/06/67/556780667.db2.gz MNUROFDPIKJUNR-YTQUADARSA-N 1 2 436.526 4.906 40 0 IJABLO CCc1ncc(C[N@H+]2CCCC[C@H]2c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](C(C)C)N3)cn1 ZINC000019523418 556780671 /nfs/dbraw/zinc/78/06/71/556780671.db2.gz MNUROFDPIKJUNR-YTQUADARSA-N 1 2 436.526 4.906 40 0 IJABLO Cc1cc(Cc2ccccc2C)cc([C@@H]2CCC[N@H+]2CC(=O)Nc2ccnn2C(C)C)n1 ZINC000019692066 556848209 /nfs/dbraw/zinc/84/82/09/556848209.db2.gz MLMDUEZRYMWUQU-DEOSSOPVSA-N 1 2 431.584 4.842 40 0 IJABLO Cc1cc(Cc2ccccc2C)cc([C@@H]2CCC[N@@H+]2CC(=O)Nc2ccnn2C(C)C)n1 ZINC000019692066 556848214 /nfs/dbraw/zinc/84/82/14/556848214.db2.gz MLMDUEZRYMWUQU-DEOSSOPVSA-N 1 2 431.584 4.842 40 0 IJABLO Cc1nc2ccccc2n1Cc1cc(NCC2(c3cccc(F)c3)CCOCC2)nc(C)[nH+]1 ZINC000072373311 556946347 /nfs/dbraw/zinc/94/63/47/556946347.db2.gz BQOUYJQLFIMZSE-UHFFFAOYSA-N 1 2 445.542 4.791 40 0 IJABLO CC[C@H](c1nnnn1C(C)(C)C)[N@H+](Cc1ccccc1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000013494411 557325606 /nfs/dbraw/zinc/32/56/06/557325606.db2.gz USJTWIMLLPRUJI-HSZRJFAPSA-N 1 2 444.583 4.732 40 0 IJABLO CC[C@H](c1nnnn1C(C)(C)C)[N@@H+](Cc1ccccc1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000013494411 557325607 /nfs/dbraw/zinc/32/56/07/557325607.db2.gz USJTWIMLLPRUJI-HSZRJFAPSA-N 1 2 444.583 4.732 40 0 IJABLO CC[N@H+](Cc1ccccc1)[C@@H](c1nnnn1C1CCCC1)c1cc2cccc(C)c2[nH]c1=O ZINC000019526634 557501725 /nfs/dbraw/zinc/50/17/25/557501725.db2.gz SABSUWGCMZRQHV-XMMPIXPASA-N 1 2 442.567 4.550 40 0 IJABLO CC[N@@H+](Cc1ccccc1)[C@@H](c1nnnn1C1CCCC1)c1cc2cccc(C)c2[nH]c1=O ZINC000019526634 557501727 /nfs/dbraw/zinc/50/17/27/557501727.db2.gz SABSUWGCMZRQHV-XMMPIXPASA-N 1 2 442.567 4.550 40 0 IJABLO C[NH+](C)c1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2C2CCCC2)cc1 ZINC000225022311 557678876 /nfs/dbraw/zinc/67/88/76/557678876.db2.gz XSSOLRTVVMXDHF-DNQXCXABSA-N 1 2 431.609 4.853 40 0 IJABLO O=C(Nc1ccc(OCC[NH+]2CCOCC2)cc1)C1(c2ccc(Cl)cc2)CCCCC1 ZINC000225550733 557740840 /nfs/dbraw/zinc/74/08/40/557740840.db2.gz QGYXQFHGLBTXMO-UHFFFAOYSA-N 1 2 442.987 4.892 40 0 IJABLO CCCCNc1ccc(-c2ccc(C[NH+]3CCOCC3)cn2)c(N[C@H]2CC[C@H](O)CC2)c1 ZINC000253476154 568642534 /nfs/dbraw/zinc/64/25/34/568642534.db2.gz MWTWNBDQEFNVJA-AFARHQOCSA-N 1 2 438.616 4.508 40 0 IJABLO CC(C)c1[nH+]c2ccccc2n1CC(=O)N1CCC[C@@]2(CN(c3ccccc3)C(=O)O2)CC1 ZINC000257240147 568683627 /nfs/dbraw/zinc/68/36/27/568683627.db2.gz HSEZCQUDXAYJTE-SANMLTNESA-N 1 2 446.551 4.568 40 0 IJABLO CCn1c2ccccc2[nH+]c1Nc1cccc([C@@H]2CN(C(=O)C3CCCCC3)CCO2)n1 ZINC000257295513 568709240 /nfs/dbraw/zinc/70/92/40/568709240.db2.gz QYPFDSKOFLPVLY-QFIPXVFZSA-N 1 2 433.556 4.675 40 0 IJABLO CCc1cccc2c(C[N@@H+]3CCO[C@H](c4c5ccccc5sc4C(=O)NC)C3)cn(C)c21 ZINC000257306489 568714159 /nfs/dbraw/zinc/71/41/59/568714159.db2.gz SULWZDOJZPUQQO-NRFANRHFSA-N 1 2 447.604 4.889 40 0 IJABLO CCc1cccc2c(C[N@H+]3CCO[C@H](c4c5ccccc5sc4C(=O)NC)C3)cn(C)c21 ZINC000257306489 568714161 /nfs/dbraw/zinc/71/41/61/568714161.db2.gz SULWZDOJZPUQQO-NRFANRHFSA-N 1 2 447.604 4.889 40 0 IJABLO CCn1cc(C[N@@H+]2CCO[C@H](c3cccc(Cc4ccccc4C(F)(F)F)n3)C2)c(C)n1 ZINC000257342352 568729651 /nfs/dbraw/zinc/72/96/51/568729651.db2.gz ZOFWMTMDYBUCSS-QHCPKHFHSA-N 1 2 444.501 4.790 40 0 IJABLO CCn1cc(C[N@H+]2CCO[C@H](c3cccc(Cc4ccccc4C(F)(F)F)n3)C2)c(C)n1 ZINC000257342352 568729652 /nfs/dbraw/zinc/72/96/52/568729652.db2.gz ZOFWMTMDYBUCSS-QHCPKHFHSA-N 1 2 444.501 4.790 40 0 IJABLO CCCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1ccsc1 ZINC000261366451 568733782 /nfs/dbraw/zinc/73/37/82/568733782.db2.gz ZVBFSHANKDVCGG-OAQYLSRUSA-O 1 2 441.602 4.784 40 0 IJABLO FC(F)(F)Oc1cccc(-c2cc(NCc3cccnc3)nc(NC3CCCCC3)[nH+]2)c1 ZINC000328978317 568808192 /nfs/dbraw/zinc/80/81/92/568808192.db2.gz FXPISESUQJJFML-UHFFFAOYSA-N 1 2 443.473 4.638 40 0 IJABLO CC[C@H](C)Nc1nc(NCc2ccccc2F)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000329052464 568810596 /nfs/dbraw/zinc/81/05/96/568810596.db2.gz VBBFZUUQJMPHQE-AWEZNQCLSA-N 1 2 434.437 4.848 40 0 IJABLO CNc1nc(Nc2cc(Cl)cc(Cl)c2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000329069746 568811252 /nfs/dbraw/zinc/81/12/52/568811252.db2.gz ZAMWGSJKRNLBNH-UHFFFAOYSA-N 1 2 429.229 4.978 40 0 IJABLO C[C@H]1CCCC[N@@H+]1c1ccc(N)cc1NC(=O)c1ccccc1I ZINC000226259195 569177839 /nfs/dbraw/zinc/17/78/39/569177839.db2.gz XXFKYFAZDLTZCZ-ZDUSSCGKSA-N 1 2 435.309 4.505 40 0 IJABLO C[C@H]1CCCC[N@H+]1c1ccc(N)cc1NC(=O)c1ccccc1I ZINC000226259195 569177840 /nfs/dbraw/zinc/17/78/40/569177840.db2.gz XXFKYFAZDLTZCZ-ZDUSSCGKSA-N 1 2 435.309 4.505 40 0 IJABLO COc1ccccc1C[N@@H+]1CCCC[C@@H]1c1ncc(C(=O)NCc2ccc(F)cc2)c(C)n1 ZINC000019764413 569328871 /nfs/dbraw/zinc/32/88/71/569328871.db2.gz NWJVDSVGHFRCJK-HSZRJFAPSA-N 1 2 448.542 4.590 40 0 IJABLO COc1ccccc1C[N@H+]1CCCC[C@@H]1c1ncc(C(=O)NCc2ccc(F)cc2)c(C)n1 ZINC000019764413 569328872 /nfs/dbraw/zinc/32/88/72/569328872.db2.gz NWJVDSVGHFRCJK-HSZRJFAPSA-N 1 2 448.542 4.590 40 0 IJABLO CC[C@@H](c1ccccc1)[C@@](O)(c1cccs1)c1ccc(OCC[NH+]2CCOCC2)cc1 ZINC000024717502 523102172 /nfs/dbraw/zinc/10/21/72/523102172.db2.gz IEZMQMOJSXSXEJ-AZGAKELHSA-N 1 2 437.605 4.889 40 0 IJABLO Cc1ccc(Cl)cc1NC(=O)COC(=O)C[NH+](Cc1ccccc1)Cc1ccccc1 ZINC000408669741 556055260 /nfs/dbraw/zinc/05/52/60/556055260.db2.gz ODFKUADLJBOOBD-UHFFFAOYSA-N 1 2 436.939 4.833 40 0 IJABLO COCc1ccc(OC)c(C[N@@H+]2CCC[C@@H]2c2cc3nc(C)cc(C(F)(F)F)n3n2)c1 ZINC000019116850 556699910 /nfs/dbraw/zinc/69/99/10/556699910.db2.gz HNGDPBPZJFOKSJ-GOSISDBHSA-N 1 2 434.462 4.549 40 0 IJABLO COCc1ccc(OC)c(C[N@H+]2CCC[C@@H]2c2cc3nc(C)cc(C(F)(F)F)n3n2)c1 ZINC000019116850 556699915 /nfs/dbraw/zinc/69/99/15/556699915.db2.gz HNGDPBPZJFOKSJ-GOSISDBHSA-N 1 2 434.462 4.549 40 0 IJABLO CCCN1C(=O)CCc2c(C)nc([C@@H]3CCCC[N@@H+]3Cc3c[nH]c4cc(OC)ccc34)nc21 ZINC000019741212 556882719 /nfs/dbraw/zinc/88/27/19/556882719.db2.gz DQMZXVPYPGIACT-QHCPKHFHSA-N 1 2 447.583 4.691 40 0 IJABLO CCCN1C(=O)CCc2c(C)nc([C@@H]3CCCC[N@H+]3Cc3c[nH]c4cc(OC)ccc34)nc21 ZINC000019741212 556882721 /nfs/dbraw/zinc/88/27/21/556882721.db2.gz DQMZXVPYPGIACT-QHCPKHFHSA-N 1 2 447.583 4.691 40 0 IJABLO Cn1c2ccccc2[nH+]c1CCCNc1ncc(-c2cnccn2)c(-c2cccs2)n1 ZINC000072338764 556911170 /nfs/dbraw/zinc/91/11/70/556911170.db2.gz QVAAVXBKSLIMJD-UHFFFAOYSA-N 1 2 427.537 4.594 40 0 IJABLO Cc1sc2c([C@@H]3CCCN(C(=O)c4cc[nH]n4)C3)[nH+]c(Nc3ccccc3F)n2c1C ZINC000072390987 556961359 /nfs/dbraw/zinc/96/13/59/556961359.db2.gz LAMLQFUVDBDIHC-OAHLLOKOSA-N 1 2 438.532 4.638 40 0 IJABLO Cc1sc2c([C@@H]3CCCN(C(=O)c4ccn[nH]4)C3)[nH+]c(Nc3ccccc3F)n2c1C ZINC000072390987 556961363 /nfs/dbraw/zinc/96/13/63/556961363.db2.gz LAMLQFUVDBDIHC-OAHLLOKOSA-N 1 2 438.532 4.638 40 0 IJABLO COc1cccc(Cc2cccc([C@@H]3C[N@H+](Cc4c(C)nn(C(C)C)c4C)CCO3)n2)c1 ZINC000257225757 568677058 /nfs/dbraw/zinc/67/70/58/568677058.db2.gz FHRFMAFMXFQCOW-SANMLTNESA-N 1 2 434.584 4.649 40 0 IJABLO COc1cccc(Cc2cccc([C@@H]3C[N@@H+](Cc4c(C)nn(C(C)C)c4C)CCO3)n2)c1 ZINC000257225757 568677061 /nfs/dbraw/zinc/67/70/61/568677061.db2.gz FHRFMAFMXFQCOW-SANMLTNESA-N 1 2 434.584 4.649 40 0 IJABLO Cc1[nH+]c2ccccc2n1CC(=O)N1CCCC[C@@H]1c1ncc(Cc2cccc(F)c2)o1 ZINC000257269300 568697328 /nfs/dbraw/zinc/69/73/28/568697328.db2.gz MPJZDEGTRAKRJJ-HSZRJFAPSA-N 1 2 432.499 4.816 40 0 IJABLO CCOc1ccc(COC)cc1C[N@@H+]1CCO[C@H](c2ccc(Nc3ncccc3C)cn2)C1 ZINC000257279336 568701843 /nfs/dbraw/zinc/70/18/43/568701843.db2.gz OGCYEYCIYPXTHC-VWLOTQADSA-N 1 2 448.567 4.647 40 0 IJABLO CCOc1ccc(COC)cc1C[N@H+]1CCO[C@H](c2ccc(Nc3ncccc3C)cn2)C1 ZINC000257279336 568701847 /nfs/dbraw/zinc/70/18/47/568701847.db2.gz OGCYEYCIYPXTHC-VWLOTQADSA-N 1 2 448.567 4.647 40 0 IJABLO CCN(Cc1ccccc1)C(=O)c1nc([C@@H]2CCC[N@@H+]2Cc2ccccn2)n2ccccc12 ZINC000306143784 568773397 /nfs/dbraw/zinc/77/33/97/568773397.db2.gz YMBMOBFAUSWQKQ-DEOSSOPVSA-N 1 2 439.563 4.729 40 0 IJABLO CCN(Cc1ccccc1)C(=O)c1nc([C@@H]2CCC[N@H+]2Cc2ccccn2)n2ccccc12 ZINC000306143784 568773398 /nfs/dbraw/zinc/77/33/98/568773398.db2.gz YMBMOBFAUSWQKQ-DEOSSOPVSA-N 1 2 439.563 4.729 40 0 IJABLO FC(F)(F)Oc1cccc(-c2cc(NCc3ccc(Cl)cc3)nc(NC3CC3)[nH+]2)c1 ZINC000328970382 568808034 /nfs/dbraw/zinc/80/80/34/568808034.db2.gz DKMROBNDKWXFQA-UHFFFAOYSA-N 1 2 434.849 4.726 40 0 IJABLO COc1ccc(C[N@@H+]2CCCC[C@@H]2c2ncc(C(=O)Nc3ccccc3OC)c(C)n2)cc1 ZINC000019755671 569328522 /nfs/dbraw/zinc/32/85/22/569328522.db2.gz XWJYHHDGPKMJGB-HSZRJFAPSA-N 1 2 446.551 4.782 40 0 IJABLO COc1ccc(C[N@H+]2CCCC[C@@H]2c2ncc(C(=O)Nc3ccccc3OC)c(C)n2)cc1 ZINC000019755671 569328524 /nfs/dbraw/zinc/32/85/24/569328524.db2.gz XWJYHHDGPKMJGB-HSZRJFAPSA-N 1 2 446.551 4.782 40 0 IJABLO COc1ccc(C[N@@H+]2CCCC[C@H]2c2ncc(C(=O)Nc3ccccc3F)c(C)n2)cc1 ZINC000019764767 569329075 /nfs/dbraw/zinc/32/90/75/569329075.db2.gz VQCABNXVIXRFTD-QHCPKHFHSA-N 1 2 434.515 4.912 40 0 IJABLO COc1ccc(C[N@H+]2CCCC[C@H]2c2ncc(C(=O)Nc3ccccc3F)c(C)n2)cc1 ZINC000019764767 569329076 /nfs/dbraw/zinc/32/90/76/569329076.db2.gz VQCABNXVIXRFTD-QHCPKHFHSA-N 1 2 434.515 4.912 40 0 IJABLO CC(C)[C@@H](CO)Nc1nc(Nc2cccc(Br)c2)cc(-c2ccccc2)[nH+]1 ZINC000329062795 569583323 /nfs/dbraw/zinc/58/33/23/569583323.db2.gz WYZDKECRFNROJS-LJQANCHMSA-N 1 2 427.346 5.079 40 0 IJABLO CC(C)c1cc(C(C)C)c(S(=O)(=O)N2CCN(c3cccc[nH+]3)CC2)c(C(C)C)c1 ZINC000022257948 519832877 /nfs/dbraw/zinc/83/28/77/519832877.db2.gz YLSARNYZCHRPSU-UHFFFAOYSA-N 1 2 429.630 4.963 40 0 IJABLO CCc1cc(C(F)(F)F)n2nc([C@H]3CCC[N@@H+]3Cc3cccc(OC)c3OC)cc2n1 ZINC000012230329 523781065 /nfs/dbraw/zinc/78/10/65/523781065.db2.gz PAAJRRMVVCCRRW-QGZVFWFLSA-N 1 2 434.462 4.665 40 0 IJABLO CCc1cc(C(F)(F)F)n2nc([C@H]3CCC[N@H+]3Cc3cccc(OC)c3OC)cc2n1 ZINC000012230329 523781073 /nfs/dbraw/zinc/78/10/73/523781073.db2.gz PAAJRRMVVCCRRW-QGZVFWFLSA-N 1 2 434.462 4.665 40 0 IJABLO O=C(C[N@H+]1CCC[C@H](c2cccc(Cc3ccccc3Cl)n2)C1)Nc1nccs1 ZINC000072348915 526757016 /nfs/dbraw/zinc/75/70/16/526757016.db2.gz ZBBMVSIMGRMKLT-KRWDZBQOSA-N 1 2 426.973 4.600 40 0 IJABLO O=C(C[N@@H+]1CCC[C@H](c2cccc(Cc3ccccc3Cl)n2)C1)Nc1nccs1 ZINC000072348915 526757022 /nfs/dbraw/zinc/75/70/22/526757022.db2.gz ZBBMVSIMGRMKLT-KRWDZBQOSA-N 1 2 426.973 4.600 40 0 IJABLO Cc1[nH+]cc(NC(=O)c2ccc3c(c2)OCO3)n1-c1nc(-c2ccc(Cl)cc2)cs1 ZINC000041124362 527301051 /nfs/dbraw/zinc/30/10/51/527301051.db2.gz QXHIUDZQUHOSSZ-UHFFFAOYSA-N 1 2 438.896 4.939 40 0 IJABLO CSc1ccc([C@H]2C(C(=O)Nc3cc(Cl)ccc3Cl)=C(C)[NH+]=C3N=CNN32)cc1 ZINC000408559294 555899032 /nfs/dbraw/zinc/89/90/32/555899032.db2.gz ZCJMREINOSWSQL-SFHVURJKSA-N 1 2 446.363 4.887 40 0 IJABLO O=C(NCCCCn1cc[nH+]c1)C1(Cc2cccc(-c3cccc(F)c3)c2)CCOCC1 ZINC000257225299 556708105 /nfs/dbraw/zinc/70/81/05/556708105.db2.gz FFRFMDMJXBDLAJ-UHFFFAOYSA-N 1 2 435.543 4.625 40 0 IJABLO O=C([C@@H]1CCCCO1)N1CCC[C@@H](c2[nH+]c(Nc3cccc(F)c3)n3ccsc23)C1 ZINC000019294200 556734188 /nfs/dbraw/zinc/73/41/88/556734188.db2.gz XWTZTMQSXWHDHE-QAPCUYQASA-N 1 2 428.533 4.554 40 0 IJABLO CCOc1cc(C[N@@H+]2CCC[C@@H]2c2cc3nc(C)cc(C(F)(F)F)n3n2)ccc1OC ZINC000019532013 556792583 /nfs/dbraw/zinc/79/25/83/556792583.db2.gz BQVAIRUQIMGERU-QGZVFWFLSA-N 1 2 434.462 4.801 40 0 IJABLO CCOc1cc(C[N@H+]2CCC[C@@H]2c2cc3nc(C)cc(C(F)(F)F)n3n2)ccc1OC ZINC000019532013 556792586 /nfs/dbraw/zinc/79/25/86/556792586.db2.gz BQVAIRUQIMGERU-QGZVFWFLSA-N 1 2 434.462 4.801 40 0 IJABLO COCc1ccc(OC)c(C[N@@H+]2CCC[C@@H]2c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](C)N3)c1 ZINC000019574855 556814754 /nfs/dbraw/zinc/81/47/54/556814754.db2.gz ZCNKWPDMECLWEK-LXGCGDOSSA-N 1 2 438.494 4.683 40 0 IJABLO COCc1ccc(OC)c(C[N@H+]2CCC[C@@H]2c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](C)N3)c1 ZINC000019574855 556814757 /nfs/dbraw/zinc/81/47/57/556814757.db2.gz ZCNKWPDMECLWEK-LXGCGDOSSA-N 1 2 438.494 4.683 40 0 IJABLO CC(=O)N[C@H](C)c1ccc(C(=O)C[NH+]2CCC3(C=Cc4cc(C)c(C)cc4O3)CC2)cc1 ZINC000072341871 556914386 /nfs/dbraw/zinc/91/43/86/556914386.db2.gz MOUHFRNWKJRFJT-HXUWFJFHSA-N 1 2 432.564 4.624 40 0 IJABLO Cc1nc2ccccc2n1Cc1cc(NCC2(c3ccccc3)CCOCC2)nc(C)[nH+]1 ZINC000072373326 556946334 /nfs/dbraw/zinc/94/63/34/556946334.db2.gz LHAICLYCXKIVIH-UHFFFAOYSA-N 1 2 427.552 4.652 40 0 IJABLO Cc1cccc(Nc2ccc(C3CCN(C(=O)CCn4cnc5ccccc54)CC3)nc2)[nH+]1 ZINC000072374243 556947362 /nfs/dbraw/zinc/94/73/62/556947362.db2.gz BPCOQKIDZFPMGF-UHFFFAOYSA-N 1 2 440.551 4.675 40 0 IJABLO COc1ccccc1CCC(=O)N1CCC(c2ccc(Nc3[nH+]cccc3C)cn2)CC1 ZINC000072374211 556947400 /nfs/dbraw/zinc/94/74/00/556947400.db2.gz YFAWEZMDLKZVKB-UHFFFAOYSA-N 1 2 430.552 4.876 40 0 IJABLO CC(C)NC(=O)c1sc2ncccc2c1[C@@H]1C[N@H+](Cc2ccc3ccccc3n2)CCO1 ZINC000072383118 556958663 /nfs/dbraw/zinc/95/86/63/556958663.db2.gz AWAGTIVXPHDFIE-NRFANRHFSA-N 1 2 446.576 4.556 40 0 IJABLO CC(C)NC(=O)c1sc2ncccc2c1[C@@H]1C[N@@H+](Cc2ccc3ccccc3n2)CCO1 ZINC000072383118 556958665 /nfs/dbraw/zinc/95/86/65/556958665.db2.gz AWAGTIVXPHDFIE-NRFANRHFSA-N 1 2 446.576 4.556 40 0 IJABLO CN(Cc1ccccc1)C(=O)c1cn[nH]c1[C@H]1CCCC[N@@H+]1Cc1cccc2ncccc12 ZINC000585168854 557131419 /nfs/dbraw/zinc/13/14/19/557131419.db2.gz KHQGMXNFVVVCKZ-RUZDIDTESA-N 1 2 439.563 4.957 40 0 IJABLO CN(Cc1ccccc1)C(=O)c1cn[nH]c1[C@H]1CCCC[N@H+]1Cc1cccc2ncccc12 ZINC000585168854 557131420 /nfs/dbraw/zinc/13/14/20/557131420.db2.gz KHQGMXNFVVVCKZ-RUZDIDTESA-N 1 2 439.563 4.957 40 0 IJABLO Cc1ccc(NC(=O)C[NH+]2CCN(c3nc(-c4ccc(Cl)cc4)cs3)CC2)cc1 ZINC000057688724 557253403 /nfs/dbraw/zinc/25/34/03/557253403.db2.gz FUBKTKGOSUHYFS-UHFFFAOYSA-N 1 2 426.973 4.533 40 0 IJABLO Cc1cc(Cc2ccccc2)cc([C@@H]2CCC[N@@H+](CC(=O)Nc3ccnn3C(C)C)C2)n1 ZINC000072354170 557387330 /nfs/dbraw/zinc/38/73/30/557387330.db2.gz RHGVCMHOUKLFDS-HSZRJFAPSA-N 1 2 431.584 4.576 40 0 IJABLO Cc1cc(Cc2ccccc2)cc([C@@H]2CCC[N@H+](CC(=O)Nc3ccnn3C(C)C)C2)n1 ZINC000072354170 557387335 /nfs/dbraw/zinc/38/73/35/557387335.db2.gz RHGVCMHOUKLFDS-HSZRJFAPSA-N 1 2 431.584 4.576 40 0 IJABLO Fc1ccc(C2=CC[N@@H+]([C@@H](c3cccs3)c3nnnn3CCc3ccccc3)CC2)cc1 ZINC000019371463 557499453 /nfs/dbraw/zinc/49/94/53/557499453.db2.gz QAYFMBTUVCIBAD-DEOSSOPVSA-N 1 2 445.567 4.995 40 0 IJABLO Fc1ccc(C2=CC[N@H+]([C@@H](c3cccs3)c3nnnn3CCc3ccccc3)CC2)cc1 ZINC000019371463 557499457 /nfs/dbraw/zinc/49/94/57/557499457.db2.gz QAYFMBTUVCIBAD-DEOSSOPVSA-N 1 2 445.567 4.995 40 0 IJABLO CN(Cc1nc(-c2ccc(C(C)(C)C)cc2)no1)C(=O)c1ccc(Cn2cc[nH+]c2)cc1 ZINC000224920374 557667184 /nfs/dbraw/zinc/66/71/84/557667184.db2.gz BQAWENYXADJYSH-UHFFFAOYSA-N 1 2 429.524 4.551 40 0 IJABLO O=C(Nc1ccc(OCC[NH+]2CCOCC2)cc1)C1(c2ccccc2Cl)CCCC1 ZINC000225526002 557736318 /nfs/dbraw/zinc/73/63/18/557736318.db2.gz WLXZCRQPGLKTTB-UHFFFAOYSA-N 1 2 428.960 4.502 40 0 IJABLO CCCCC[C@]1(O)CC[N@H+](CC(=O)Nc2cccc(F)c2C)C[C@@H]1Oc1ccccc1 ZINC000257252162 568689587 /nfs/dbraw/zinc/68/95/87/568689587.db2.gz JTTVHSMZNIHTST-ZCYQVOJMSA-N 1 2 428.548 4.537 40 0 IJABLO CCCCC[C@]1(O)CC[N@@H+](CC(=O)Nc2cccc(F)c2C)C[C@@H]1Oc1ccccc1 ZINC000257252162 568689591 /nfs/dbraw/zinc/68/95/91/568689591.db2.gz JTTVHSMZNIHTST-ZCYQVOJMSA-N 1 2 428.548 4.537 40 0 IJABLO CCCNC(=O)CCc1c(C)nc2cc([C@@H]3CCCC[N@@H+]3Cc3ccsc3)nn2c1C ZINC000257324218 568722021 /nfs/dbraw/zinc/72/20/21/568722021.db2.gz WNSGIJNDCKZAGQ-QFIPXVFZSA-N 1 2 439.629 4.594 40 0 IJABLO CCCNC(=O)CCc1c(C)nc2cc([C@@H]3CCCC[N@H+]3Cc3ccsc3)nn2c1C ZINC000257324218 568722024 /nfs/dbraw/zinc/72/20/24/568722024.db2.gz WNSGIJNDCKZAGQ-QFIPXVFZSA-N 1 2 439.629 4.594 40 0 IJABLO CC[C@@H](C)Nc1nc(NCc2cccc(F)c2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000328963408 568807685 /nfs/dbraw/zinc/80/76/85/568807685.db2.gz BMQISVQSWQWMDT-CQSZACIVSA-N 1 2 434.437 4.848 40 0 IJABLO CNc1nc(Nc2cccc(C(F)(F)F)c2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000329032875 568809818 /nfs/dbraw/zinc/80/98/18/568809818.db2.gz QQSARNSRNBQEPR-UHFFFAOYSA-N 1 2 428.336 4.690 40 0 IJABLO CC[C@@H](C)Nc1nc(Nc2ccccc2I)cc(-c2ccccc2)[nH+]1 ZINC000329035378 568809911 /nfs/dbraw/zinc/80/99/11/568809911.db2.gz RECAXXRENIAKRZ-CQSZACIVSA-N 1 2 444.320 4.546 40 0 IJABLO FC(F)(F)Oc1cccc(-c2cc(NCCc3ccccc3)nc(NC3CCCC3)[nH+]2)c1 ZINC000329044971 568810324 /nfs/dbraw/zinc/81/03/24/568810324.db2.gz SZKOMANBCJLCGJ-UHFFFAOYSA-N 1 2 442.485 4.895 40 0 IJABLO COc1ccc(C[N@@H+]2CCC[C@H]2c2nc(C)c3c(n2)N(Cc2ccccc2)C(=O)CC3)cc1 ZINC000019741700 569328247 /nfs/dbraw/zinc/32/82/47/569328247.db2.gz GZCGVVPMHHLFIE-DEOSSOPVSA-N 1 2 442.563 4.610 40 0 IJABLO COc1ccc(C[N@H+]2CCC[C@H]2c2nc(C)c3c(n2)N(Cc2ccccc2)C(=O)CC3)cc1 ZINC000019741700 569328248 /nfs/dbraw/zinc/32/82/48/569328248.db2.gz GZCGVVPMHHLFIE-DEOSSOPVSA-N 1 2 442.563 4.610 40 0 IJABLO COc1c(C)cccc1C[N@@H+]1CCC[C@@H]1c1ncc(C(=O)NCc2ccc(F)cc2)c(C)n1 ZINC000019754996 569328557 /nfs/dbraw/zinc/32/85/57/569328557.db2.gz LDTPCHAKFWBOIL-HSZRJFAPSA-N 1 2 448.542 4.508 40 0 IJABLO COc1c(C)cccc1C[N@H+]1CCC[C@@H]1c1ncc(C(=O)NCc2ccc(F)cc2)c(C)n1 ZINC000019754996 569328559 /nfs/dbraw/zinc/32/85/59/569328559.db2.gz LDTPCHAKFWBOIL-HSZRJFAPSA-N 1 2 448.542 4.508 40 0 IJABLO CC(=O)Nc1ccc(C[N@@H+]2CCCC[C@H]2c2ncc(C(=O)Nc3ccccc3)c(C)n2)cc1 ZINC000019764800 569329088 /nfs/dbraw/zinc/32/90/88/569329088.db2.gz FDTWUGBOMWVXHO-DEOSSOPVSA-N 1 2 443.551 4.723 40 0 IJABLO CC(=O)Nc1ccc(C[N@H+]2CCCC[C@H]2c2ncc(C(=O)Nc3ccccc3)c(C)n2)cc1 ZINC000019764800 569329090 /nfs/dbraw/zinc/32/90/90/569329090.db2.gz FDTWUGBOMWVXHO-DEOSSOPVSA-N 1 2 443.551 4.723 40 0 IJABLO CC(C)[C@@H](CO)Nc1nc(Nc2ccccc2Br)cc(-c2ccccc2)[nH+]1 ZINC000329045493 569583276 /nfs/dbraw/zinc/58/32/76/569583276.db2.gz TVVUYCGQXKSSFV-LJQANCHMSA-N 1 2 427.346 5.079 40 0 IJABLO Cc1cccc(-c2noc([C@@H]3Cc4[nH]c[nH+]c4CN3C(=O)Nc3ccc(Cl)cc3)n2)c1 ZINC000020464494 524135730 /nfs/dbraw/zinc/13/57/30/524135730.db2.gz YPPSILAGHSTTRE-IBGZPJMESA-N 1 2 434.887 4.753 40 0 biogenic,in-vitro IJABLO Cc1cccc(-c2noc([C@@H]3Cc4[nH+]c[nH]c4CN3C(=O)Nc3ccc(Cl)cc3)n2)c1 ZINC000020464494 524135735 /nfs/dbraw/zinc/13/57/35/524135735.db2.gz YPPSILAGHSTTRE-IBGZPJMESA-N 1 2 434.887 4.753 40 0 biogenic,in-vitro IJABLO CSc1ccc([C@@H]2C(C(=O)Nc3cc(Cl)ccc3Cl)=C(C)[NH+]=C3N=CNN32)cc1 ZINC000408559288 555898640 /nfs/dbraw/zinc/89/86/40/555898640.db2.gz ZCJMREINOSWSQL-GOSISDBHSA-N 1 2 446.363 4.887 40 0 IJABLO COc1cccc(-c2ccc3c(c2)O[C@H]2C[N@H+](Cc4ccccc4Cl)C[C@H]2N(C)C3=O)c1 ZINC000514290132 556626148 /nfs/dbraw/zinc/62/61/48/556626148.db2.gz SJDKBSVTMCBTLW-NOZRDPDXSA-N 1 2 448.950 4.733 40 0 biogenic,in-vitro IJABLO COc1cccc(-c2ccc3c(c2)O[C@H]2C[N@@H+](Cc4ccccc4Cl)C[C@H]2N(C)C3=O)c1 ZINC000514290132 556626150 /nfs/dbraw/zinc/62/61/50/556626150.db2.gz SJDKBSVTMCBTLW-NOZRDPDXSA-N 1 2 448.950 4.733 40 0 biogenic,in-vitro IJABLO Cc1ccc2cc(C[N@H+](Cc3nnnn3C3CCCCC3)C3CCCC3)c(=O)[nH]c2c1C ZINC000000926545 556753363 /nfs/dbraw/zinc/75/33/63/556753363.db2.gz APZVUHVBUKJKFL-UHFFFAOYSA-N 1 2 434.588 4.581 40 0 IJABLO Cc1ccc2cc(C[N@@H+](Cc3nnnn3C3CCCCC3)C3CCCC3)c(=O)[nH]c2c1C ZINC000000926545 556753364 /nfs/dbraw/zinc/75/33/64/556753364.db2.gz APZVUHVBUKJKFL-UHFFFAOYSA-N 1 2 434.588 4.581 40 0 IJABLO COc1ccccc1NC(=O)c1cnc([C@@H]2CCCC[N@@H+]2Cc2ccc(F)cc2)nc1C ZINC000019755667 556899006 /nfs/dbraw/zinc/89/90/06/556899006.db2.gz FXFCASYNXPMURI-QFIPXVFZSA-N 1 2 434.515 4.912 40 0 IJABLO COc1ccccc1NC(=O)c1cnc([C@@H]2CCCC[N@H+]2Cc2ccc(F)cc2)nc1C ZINC000019755667 556899010 /nfs/dbraw/zinc/89/90/10/556899010.db2.gz FXFCASYNXPMURI-QFIPXVFZSA-N 1 2 434.515 4.912 40 0 IJABLO Cc1ccc2n[nH]c(C(=O)N3CCC[C@@H](c4cc(Nc5ccccn5)cc(C)[nH+]4)C3)c2c1 ZINC000072375076 556950734 /nfs/dbraw/zinc/95/07/34/556950734.db2.gz TWWZAOKLXIHXJC-GOSISDBHSA-N 1 2 426.524 4.733 40 0 IJABLO COc1ccc(CCC(=O)N2CCC[C@H](c3cccc(-n4cc[nH+]c4C(C)C)n3)C2)cc1 ZINC000072378934 556956983 /nfs/dbraw/zinc/95/69/83/556956983.db2.gz WAHRSOYDVRULIF-NRFANRHFSA-N 1 2 432.568 4.738 40 0 IJABLO CC(C)c1cc(C(F)(F)F)c2c(n1)onc2[C@H]1CCCN(C(=O)[C@@H](C)n2cc[nH+]c2)C1 ZINC000072390248 556960354 /nfs/dbraw/zinc/96/03/54/556960354.db2.gz WOUSWVCNXIZIKG-KGLIPLIRSA-N 1 2 435.450 4.529 40 0 IJABLO C[NH+](C)c1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccco2)cc1 ZINC000223355406 557461840 /nfs/dbraw/zinc/46/18/40/557461840.db2.gz YXLPNMMRZDFQIA-BJKOFHAPSA-N 1 2 443.576 4.704 40 0 IJABLO COc1ccc(C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)cc1COc1ccccc1 ZINC000224093666 557559784 /nfs/dbraw/zinc/55/97/84/557559784.db2.gz FIMLYVLOOZWMOX-DHZHZOJOSA-N 1 2 442.559 4.745 40 0 IJABLO CC[N@H+](CCCNC(=O)c1ccc(C)cc1I)c1ccc(C)cc1 ZINC000225031664 557680636 /nfs/dbraw/zinc/68/06/36/557680636.db2.gz DGAPAZTUYUITEQ-UHFFFAOYSA-N 1 2 436.337 4.554 40 0 IJABLO CC[N@@H+](CCCNC(=O)c1ccc(C)cc1I)c1ccc(C)cc1 ZINC000225031664 557680639 /nfs/dbraw/zinc/68/06/39/557680639.db2.gz DGAPAZTUYUITEQ-UHFFFAOYSA-N 1 2 436.337 4.554 40 0 IJABLO COc1cccc(Cc2cc(C)nc([C@@H]3C[N@H+](Cc4c(C)nn(C(C)C)c4C)CCO3)c2)c1 ZINC000257277684 568700987 /nfs/dbraw/zinc/70/09/87/568700987.db2.gz NYZFJFHXAICEMF-MHZLTWQESA-N 1 2 448.611 4.957 40 0 IJABLO COc1cccc(Cc2cc(C)nc([C@@H]3C[N@@H+](Cc4c(C)nn(C(C)C)c4C)CCO3)c2)c1 ZINC000257277684 568700989 /nfs/dbraw/zinc/70/09/89/568700989.db2.gz NYZFJFHXAICEMF-MHZLTWQESA-N 1 2 448.611 4.957 40 0 IJABLO COc1cccc(Cc2cc(C)nc([C@H]3C[N@H+](Cc4c(C)nn(C(C)C)c4C)CCO3)c2)c1 ZINC000257277683 568701227 /nfs/dbraw/zinc/70/12/27/568701227.db2.gz NYZFJFHXAICEMF-HHHXNRCGSA-N 1 2 448.611 4.957 40 0 IJABLO COc1cccc(Cc2cc(C)nc([C@H]3C[N@@H+](Cc4c(C)nn(C(C)C)c4C)CCO3)c2)c1 ZINC000257277683 568701228 /nfs/dbraw/zinc/70/12/28/568701228.db2.gz NYZFJFHXAICEMF-HHHXNRCGSA-N 1 2 448.611 4.957 40 0 IJABLO CCc1cccc2c(C[N@@H+]3CCO[C@@H](c4c5ccccc5sc4C(=O)NC)C3)cn(C)c21 ZINC000257306490 568714140 /nfs/dbraw/zinc/71/41/40/568714140.db2.gz SULWZDOJZPUQQO-OAQYLSRUSA-N 1 2 447.604 4.889 40 0 IJABLO CCc1cccc2c(C[N@H+]3CCO[C@@H](c4c5ccccc5sc4C(=O)NC)C3)cn(C)c21 ZINC000257306490 568714142 /nfs/dbraw/zinc/71/41/42/568714142.db2.gz SULWZDOJZPUQQO-OAQYLSRUSA-N 1 2 447.604 4.889 40 0 IJABLO CCc1cccc2c(C[N@@H+]3CCO[C@H](c4c5ccccc5sc4C(N)=O)C3)cn(C)c21 ZINC000257310780 568715648 /nfs/dbraw/zinc/71/56/48/568715648.db2.gz UGNSHVJRHWHMKV-FQEVSTJZSA-N 1 2 433.577 4.628 40 0 IJABLO CCc1cccc2c(C[N@H+]3CCO[C@H](c4c5ccccc5sc4C(N)=O)C3)cn(C)c21 ZINC000257310780 568715649 /nfs/dbraw/zinc/71/56/49/568715649.db2.gz UGNSHVJRHWHMKV-FQEVSTJZSA-N 1 2 433.577 4.628 40 0 IJABLO O=C([C@H](c1ccccc1)C1CCCCC1)N1CCOC[C@H](Cc2ccc3[nH+]ccn3c2)C1 ZINC000257331275 568724992 /nfs/dbraw/zinc/72/49/92/568724992.db2.gz XSCPIXUAYYPIMP-ATIYNZHBSA-N 1 2 431.580 4.716 40 0 IJABLO CNc1nc(Nc2ccc(Cl)c(Cl)c2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000329065401 568811011 /nfs/dbraw/zinc/81/10/11/568811011.db2.gz XRBLMWBQCIAHTM-UHFFFAOYSA-N 1 2 429.229 4.978 40 0 IJABLO CC(C)[C@H](CO)Nc1nc(Nc2ccc(C(F)(F)F)cc2C(F)(F)F)cc(C2CC2)[nH+]1 ZINC000329031726 569583466 /nfs/dbraw/zinc/58/34/66/569583466.db2.gz QKNCICMHSFIOQX-INIZCTEOSA-N 1 2 448.411 5.564 40 0 IJABLO O=C(/C=C/c1cc([N+](=O)[O-])ccc1O)c1ccc(NC[C@@H]2CCC[N@@H+]3CCCC[C@@H]23)cc1 ZINC000017610806 569586977 /nfs/dbraw/zinc/58/69/77/569586977.db2.gz UQSXZUIQXGYDFO-IPOIPVSXSA-N 1 2 435.524 4.873 40 0 IJABLO O=C(/C=C/c1cc([N+](=O)[O-])ccc1O)c1ccc(NC[C@@H]2CCC[N@H+]3CCCC[C@@H]23)cc1 ZINC000017610806 569586978 /nfs/dbraw/zinc/58/69/78/569586978.db2.gz UQSXZUIQXGYDFO-IPOIPVSXSA-N 1 2 435.524 4.873 40 0 IJABLO O=C1CCCc2nc(N3CC[NH+](Cc4ccccc4)CC3)nc(Nc3ccc(Cl)cc3)c21 ZINC000020503109 526986759 /nfs/dbraw/zinc/98/67/59/526986759.db2.gz LQIOQMQUKVLVEG-UHFFFAOYSA-N 1 2 447.970 4.715 40 0 IJABLO Nc1nc(N)c(-c2ccc(Cl)cc2)c(CCC(=O)Nc2cccc(C(F)(F)F)c2)[nH+]1 ZINC000001625291 555706807 /nfs/dbraw/zinc/70/68/07/555706807.db2.gz HMHZRYPJQYLWNP-UHFFFAOYSA-N 1 2 435.837 4.552 40 0 IJABLO O=C(CSCc1ccccc1Br)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000408563507 555916592 /nfs/dbraw/zinc/91/65/92/555916592.db2.gz NTCZLKZNTJIALK-RMKNXTFCSA-N 1 2 445.426 4.540 40 0 IJABLO O=S1(=O)[C@H](c2ccccc2)[C@@H]([NH+]2CCCCC2)[C@@H]1[C@@H](c1ccccc1)N1CCCCC1 ZINC000004973113 556024732 /nfs/dbraw/zinc/02/47/32/556024732.db2.gz KJCFJAOAXVRAHX-POTDNYQPSA-N 1 2 438.637 4.606 40 0 IJABLO O=C(CCCn1cc[nH+]c1)N1CCC[C@@H](c2nc(-c3cccs3)cc(C(F)(F)F)n2)C1 ZINC000019344264 556742121 /nfs/dbraw/zinc/74/21/21/556742121.db2.gz PLQAMCZWEATMGS-OAHLLOKOSA-N 1 2 449.502 4.607 40 0 IJABLO c1csc(-c2nc(N3CCC(c4[nH]c5ccccc5[nH+]4)CC3)ncc2-c2cnccn2)c1 ZINC000019375811 556751591 /nfs/dbraw/zinc/75/15/91/556751591.db2.gz VKHMFZGHOXHMNQ-UHFFFAOYSA-N 1 2 439.548 4.922 40 0 IJABLO Cc1ccc(C)c2[nH]c(=O)c(C[N@H+](Cc3nnnn3C3CCCCC3)C3CCCC3)cc12 ZINC000000926967 556753905 /nfs/dbraw/zinc/75/39/05/556753905.db2.gz ZITCHGCRAGKPRJ-UHFFFAOYSA-N 1 2 434.588 4.581 40 0 IJABLO Cc1ccc(C)c2[nH]c(=O)c(C[N@@H+](Cc3nnnn3C3CCCCC3)C3CCCC3)cc12 ZINC000000926967 556753909 /nfs/dbraw/zinc/75/39/09/556753909.db2.gz ZITCHGCRAGKPRJ-UHFFFAOYSA-N 1 2 434.588 4.581 40 0 IJABLO CCc1ncc(C[N@@H+]2CCC[C@H]2c2cc(CCOc3cccc(C(F)(F)F)c3)n[nH]2)cn1 ZINC000019703760 556862132 /nfs/dbraw/zinc/86/21/32/556862132.db2.gz REERGXNNWBWVFJ-NRFANRHFSA-N 1 2 445.489 4.740 40 0 IJABLO CCc1ncc(C[N@H+]2CCC[C@H]2c2cc(CCOc3cccc(C(F)(F)F)c3)n[nH]2)cn1 ZINC000019703760 556862134 /nfs/dbraw/zinc/86/21/34/556862134.db2.gz REERGXNNWBWVFJ-NRFANRHFSA-N 1 2 445.489 4.740 40 0 IJABLO Cc1c(C[N@@H+]2CCCC[C@H]2c2nc(C)c3c(n2)N(CCc2ccccc2)CCC3)cnn1C ZINC000019706112 556864199 /nfs/dbraw/zinc/86/41/99/556864199.db2.gz JZTBVJKGMCWKEQ-VWLOTQADSA-N 1 2 444.627 4.549 40 0 IJABLO Cc1c(C[N@H+]2CCCC[C@H]2c2nc(C)c3c(n2)N(CCc2ccccc2)CCC3)cnn1C ZINC000019706112 556864202 /nfs/dbraw/zinc/86/42/02/556864202.db2.gz JZTBVJKGMCWKEQ-VWLOTQADSA-N 1 2 444.627 4.549 40 0 IJABLO Cc1cc2cc(C[NH2+]c3ccc(N(CCO)Cc4ccccc4)cc3)c(=O)[nH]c2cc1C ZINC000072396173 556969014 /nfs/dbraw/zinc/96/90/14/556969014.db2.gz OUESMCBUAZDTTH-UHFFFAOYSA-N 1 2 427.548 4.756 40 0 IJABLO CC[C@@H](c1ccccc1)[C@](O)(c1cccs1)c1ccc(OCC[NH+]2CCOCC2)cc1 ZINC000024717495 557160697 /nfs/dbraw/zinc/16/06/97/557160697.db2.gz IEZMQMOJSXSXEJ-AHWVRZQESA-N 1 2 437.605 4.889 40 0 IJABLO Cc1[nH+]c2ccccn2c1CC(=O)N1CC[C@@H](Nc2ccccc2)[C@@H](Cc2ccccc2)C1 ZINC000585262226 557200656 /nfs/dbraw/zinc/20/06/56/557200656.db2.gz KIWGYDVONCROAM-UKILVPOCSA-N 1 2 438.575 4.757 40 0 IJABLO Cc1ccc2cc(C[N@@H+](Cc3ccco3)[C@@H](c3nnnn3C(C)(C)C)C(C)C)c(=O)[nH]c2c1 ZINC000013498490 557327808 /nfs/dbraw/zinc/32/78/08/557327808.db2.gz TTWGFZKANQOTSI-JOCHJYFZSA-N 1 2 448.571 4.571 40 0 IJABLO Cc1ccc2cc(C[N@H+](Cc3ccco3)[C@@H](c3nnnn3C(C)(C)C)C(C)C)c(=O)[nH]c2c1 ZINC000013498490 557327810 /nfs/dbraw/zinc/32/78/10/557327810.db2.gz TTWGFZKANQOTSI-JOCHJYFZSA-N 1 2 448.571 4.571 40 0 IJABLO Cc1ccc([NH+]2CCC(C(=O)Nc3ccc(S(=O)(=O)Nc4ccccc4)cc3)CC2)cc1 ZINC000224564754 557624261 /nfs/dbraw/zinc/62/42/61/557624261.db2.gz ROKMXJQRLMZNFA-UHFFFAOYSA-N 1 2 449.576 4.651 40 0 IJABLO CCOc1ccc(-c2cnc(CCC(=O)N3CC[NH+](C/C=C/c4ccccc4)CC3)o2)cc1 ZINC000224863246 557659850 /nfs/dbraw/zinc/65/98/50/557659850.db2.gz QXCLHXGTLBFPMU-RMKNXTFCSA-N 1 2 445.563 4.531 40 0 IJABLO COc1ccccc1N1[C@H]2CCCN(C(=O)c3cccc(Cn4cc[nH+]c4)c3)[C@H]2CC1(C)C ZINC000257204062 568667063 /nfs/dbraw/zinc/66/70/63/568667063.db2.gz ASXBLQLRZHHVEE-UPVQGACJSA-N 1 2 444.579 4.602 40 0 IJABLO Cc1cccc2[nH]c(C(=O)N3CCO[C@H](c4ccc(Nc5[nH+]cccc5C)cn4)C3)cc21 ZINC000257219292 568674039 /nfs/dbraw/zinc/67/40/39/568674039.db2.gz DGIDBUCNWGVLFT-QHCPKHFHSA-N 1 2 427.508 4.532 40 0 IJABLO CC(C)C[C@]1(O)CC[N@H+](CC(=O)Nc2ccc(C(C)C)cc2)C[C@@H]1Oc1ccc(F)cc1 ZINC000257264441 568695079 /nfs/dbraw/zinc/69/50/79/568695079.db2.gz LUKBXHLIAFZNEI-AZGAKELHSA-N 1 2 442.575 4.818 40 0 IJABLO CNc1ncccc1C[N@@H+]1CCO[C@H](c2ccc(Cc3cccc(C(F)(F)F)c3)cn2)C1 ZINC000257281514 568702713 /nfs/dbraw/zinc/70/27/13/568702713.db2.gz OPOKKPAIWNYYPJ-QFIPXVFZSA-N 1 2 442.485 4.701 40 0 IJABLO CNc1ncccc1C[N@H+]1CCO[C@H](c2ccc(Cc3cccc(C(F)(F)F)c3)cn2)C1 ZINC000257281514 568702717 /nfs/dbraw/zinc/70/27/17/568702717.db2.gz OPOKKPAIWNYYPJ-QFIPXVFZSA-N 1 2 442.485 4.701 40 0 IJABLO C/C(=C\c1ccccc1)C[N@@H+]1CCO[C@@H](c2cc(CCOc3ccc(F)cc3)n(C)n2)C1 ZINC000257293890 568708503 /nfs/dbraw/zinc/70/85/03/568708503.db2.gz QRPRTUUCSHECCN-YNZBZNKJSA-N 1 2 435.543 4.658 40 0 IJABLO C/C(=C\c1ccccc1)C[N@H+]1CCO[C@@H](c2cc(CCOc3ccc(F)cc3)n(C)n2)C1 ZINC000257293890 568708506 /nfs/dbraw/zinc/70/85/06/568708506.db2.gz QRPRTUUCSHECCN-YNZBZNKJSA-N 1 2 435.543 4.658 40 0 IJABLO O=c1[nH]c(SCc2ccc(Cl)cc2)n[n+]2c1-c1ccccc1N[C@@H]2c1cccc(O)c1 ZINC000261362225 568733041 /nfs/dbraw/zinc/73/30/41/568733041.db2.gz CJBILMWXCLSNAF-NRFANRHFSA-O 1 2 449.943 4.760 40 0 IJABLO O=c1[nH]c(SCc2ccc(Cl)cc2)n[n+]2c1-c1ccccc1N[C@H]2c1cccc(O)c1 ZINC000261362228 568733174 /nfs/dbraw/zinc/73/31/74/568733174.db2.gz CJBILMWXCLSNAF-OAQYLSRUSA-O 1 2 449.943 4.760 40 0 IJABLO O=c1[nH]c(SCc2ccc(Cl)cc2)n[n+]2c1-c1ccccc1N[C@H]2c1ccc(O)cc1 ZINC000261365462 568733866 /nfs/dbraw/zinc/73/38/66/568733866.db2.gz SLEPKGQIYQLNBC-OAQYLSRUSA-O 1 2 449.943 4.760 40 0 IJABLO Fc1ccc(Nc2cc(-c3ccccc3)[nH+]c(NC3CCCC3)n2)c(Br)c1 ZINC000329005821 568809076 /nfs/dbraw/zinc/80/90/76/568809076.db2.gz KZGLBVBFMGGYKZ-UHFFFAOYSA-N 1 2 427.321 4.987 40 0 IJABLO CC[C@@H](C)Nc1nc(NCc2ccccc2OC)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000329008520 568809324 /nfs/dbraw/zinc/80/93/24/568809324.db2.gz LRYIALAKSGMTJY-OAHLLOKOSA-N 1 2 446.473 4.717 40 0 IJABLO Cc1cc(C)c(OC[C@@H](O)C[NH+]2CCN(C(c3ccccc3)c3ccccc3)CC2)c(C)c1 ZINC000026781372 568895701 /nfs/dbraw/zinc/89/57/01/568895701.db2.gz OXUOQOOIJIPJBD-MHZLTWQESA-N 1 2 444.619 4.759 40 0 IJABLO C[C@@H]1CCCC[N@@H+]1c1ccc(N)cc1NC(=O)c1ccc(I)cc1 ZINC000226259027 569177897 /nfs/dbraw/zinc/17/78/97/569177897.db2.gz MCZGAGWDXRPUDQ-CYBMUJFWSA-N 1 2 435.309 4.505 40 0 IJABLO C[C@@H]1CCCC[N@H+]1c1ccc(N)cc1NC(=O)c1ccc(I)cc1 ZINC000226259027 569177899 /nfs/dbraw/zinc/17/78/99/569177899.db2.gz MCZGAGWDXRPUDQ-CYBMUJFWSA-N 1 2 435.309 4.505 40 0 IJABLO COc1ccc2c(c1)c(C[N@@H+]1CCO[C@H](c3ccc(-c4cc[nH]n4)cn3)C1)cn2C(C)C ZINC000019693631 569229057 /nfs/dbraw/zinc/22/90/57/569229057.db2.gz PISOPGKQUIBEBB-VWLOTQADSA-N 1 2 431.540 4.589 40 0 IJABLO COc1ccc2c(c1)c(C[N@H+]1CCO[C@H](c3ccc(-c4cc[nH]n4)cn3)C1)cn2C(C)C ZINC000019693631 569229058 /nfs/dbraw/zinc/22/90/58/569229058.db2.gz PISOPGKQUIBEBB-VWLOTQADSA-N 1 2 431.540 4.589 40 0 IJABLO CCOc1ccc(NC(=O)c2ccc(C[NH+]3CCN(Cc4ccccc4)CC3)cc2)cc1 ZINC000020241814 569241133 /nfs/dbraw/zinc/24/11/33/569241133.db2.gz LYSYZUDVUWWWHN-UHFFFAOYSA-N 1 2 429.564 4.655 40 0 IJABLO CC(C)[C@@H](CO)Nc1nc(Nc2ccc(Br)c(F)c2)cc(-c2ccccc2)[nH+]1 ZINC000329072231 569583210 /nfs/dbraw/zinc/58/32/10/569583210.db2.gz ZWJFOLZOOGSSCI-LJQANCHMSA-N 1 2 445.336 5.218 40 0 IJABLO CCCCn1nc(C)c2c1nc(C1CC1)cc2C(=O)N1CC[NH+](Cc2cccc(F)c2)CC1 ZINC000022528782 521397403 /nfs/dbraw/zinc/39/74/03/521397403.db2.gz LGPUABNIZPQQSC-UHFFFAOYSA-N 1 2 449.574 4.514 40 0 IJABLO COc1ccc(CC(=O)Nc2c[nH+]c(C)n2-c2nc(-c3ccccc3)cs2)cc1OC ZINC000035682902 523911578 /nfs/dbraw/zinc/91/15/78/523911578.db2.gz VKNCESKVNQTQGY-UHFFFAOYSA-N 1 2 434.521 4.503 40 0 IJABLO O=C(C[NH+]1CCC(C(=O)c2ccc(F)cc2)CC1)NC(c1ccccc1)c1ccccc1 ZINC000035315485 526725898 /nfs/dbraw/zinc/72/58/98/526725898.db2.gz RHWUSBRGONWCPT-UHFFFAOYSA-N 1 2 430.523 4.626 40 0 IJABLO C[C@@]1(O)CC[N@H+](Cc2cccc(F)c2)[C@@H](c2cccs2)[C@@H]1NC(=O)c1ccc(F)cc1 ZINC000514289829 556624250 /nfs/dbraw/zinc/62/42/50/556624250.db2.gz OXKZSDRUXPBIIZ-WPFOTENUSA-N 1 2 442.531 4.523 40 0 biogenic,in-vitro IJABLO C[C@@]1(O)CC[N@@H+](Cc2cccc(F)c2)[C@@H](c2cccs2)[C@@H]1NC(=O)c1ccc(F)cc1 ZINC000514289829 556624252 /nfs/dbraw/zinc/62/42/52/556624252.db2.gz OXKZSDRUXPBIIZ-WPFOTENUSA-N 1 2 442.531 4.523 40 0 biogenic,in-vitro IJABLO COc1ccccc1Cc1cnc([C@@H]2CCCCN2C(=O)Cn2c(C)[nH+]c3ccccc32)o1 ZINC000257344528 556703356 /nfs/dbraw/zinc/70/33/56/556703356.db2.gz ZXRSMJBYHVPBDO-QHCPKHFHSA-N 1 2 444.535 4.686 40 0 IJABLO O=C(Cn1c(C(=O)N2CC[NH+](Cc3ccccc3)CC2)cc2sccc21)c1ccccc1 ZINC000001324406 556770481 /nfs/dbraw/zinc/77/04/81/556770481.db2.gz CPFRCCHUVDGNQO-UHFFFAOYSA-N 1 2 443.572 4.544 40 0 IJABLO CCc1cc(C(F)(F)F)n2nc([C@H]3CCC[N@@H+]3Cc3cccc(OCCOC)c3)cc2n1 ZINC000019522344 556779638 /nfs/dbraw/zinc/77/96/38/556779638.db2.gz CNEOGMOMVOUQAP-HXUWFJFHSA-N 1 2 448.489 4.673 40 0 IJABLO CCc1cc(C(F)(F)F)n2nc([C@H]3CCC[N@H+]3Cc3cccc(OCCOC)c3)cc2n1 ZINC000019522344 556779640 /nfs/dbraw/zinc/77/96/40/556779640.db2.gz CNEOGMOMVOUQAP-HXUWFJFHSA-N 1 2 448.489 4.673 40 0 IJABLO CC(C)NC(=O)c1sc2ncccc2c1[C@H]1C[N@H+](Cc2cccc3cccnc32)CCO1 ZINC000019702978 556861501 /nfs/dbraw/zinc/86/15/01/556861501.db2.gz OILFKRATBLECJS-HXUWFJFHSA-N 1 2 446.576 4.556 40 0 IJABLO CC(C)NC(=O)c1sc2ncccc2c1[C@H]1C[N@@H+](Cc2cccc3cccnc32)CCO1 ZINC000019702978 556861504 /nfs/dbraw/zinc/86/15/04/556861504.db2.gz OILFKRATBLECJS-HXUWFJFHSA-N 1 2 446.576 4.556 40 0 IJABLO COc1ccc(C)cc1NC(=O)c1ccc(C[NH+]2CCN(Cc3ccccc3)CC2)cc1 ZINC000408869486 556874514 /nfs/dbraw/zinc/87/45/14/556874514.db2.gz SHXPDSDREVZCCJ-UHFFFAOYSA-N 1 2 429.564 4.574 40 0 IJABLO COc1cc(C)ccc1OCC(=O)N1CCC[C@H](c2ccc(Nc3cccc(C)[nH+]3)cn2)C1 ZINC000072353366 556926262 /nfs/dbraw/zinc/92/62/62/556926262.db2.gz AWPDYWJGTOMVCT-FQEVSTJZSA-N 1 2 446.551 4.631 40 0 IJABLO CC(C)(C)OC(=O)N1CCN(c2ccc([C@H]3CCCCN3C(=O)OC(C)(C)C)c[nH+]2)CC1 ZINC000072216431 557342871 /nfs/dbraw/zinc/34/28/71/557342871.db2.gz WKCSXQBXCDDJTI-LJQANCHMSA-N 1 2 446.592 4.601 40 0 IJABLO COc1ccc(OC)c(C[N@@H+](Cc2coc3ccc(Cl)cc3c2=O)C[C@@H]2CCCO2)c1 ZINC000013994867 557401130 /nfs/dbraw/zinc/40/11/30/557401130.db2.gz FZOQSZZZUDGWMH-FQEVSTJZSA-N 1 2 443.927 4.645 40 0 IJABLO COc1ccc(OC)c(C[N@H+](Cc2coc3ccc(Cl)cc3c2=O)C[C@@H]2CCCO2)c1 ZINC000013994867 557401134 /nfs/dbraw/zinc/40/11/34/557401134.db2.gz FZOQSZZZUDGWMH-FQEVSTJZSA-N 1 2 443.927 4.645 40 0 IJABLO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccccc4OC)cc3n2)cc1 ZINC000017096549 557476899 /nfs/dbraw/zinc/47/68/99/557476899.db2.gz GHUFLZYBQFBKBZ-UHFFFAOYSA-N 1 2 429.524 4.836 40 0 IJABLO O=C(NC1CCCCC1)N1Cc2[nH+]c[nH]c2C[C@H]1c1nc(-c2ccc3ccccc3c2)no1 ZINC000015675940 560094925 /nfs/dbraw/zinc/09/49/25/560094925.db2.gz WVSQBBVQKNSGHH-QFIPXVFZSA-N 1 2 442.523 4.755 40 0 biogenic,in-vitro IJABLO O=C(NC1CCCCC1)N1Cc2[nH]c[nH+]c2C[C@H]1c1nc(-c2ccc3ccccc3c2)no1 ZINC000015675940 560094926 /nfs/dbraw/zinc/09/49/26/560094926.db2.gz WVSQBBVQKNSGHH-QFIPXVFZSA-N 1 2 442.523 4.755 40 0 biogenic,in-vitro IJABLO O[C@@H]1C[C@@H](c2nc(-c3ccc(C(F)(F)F)cc3)no2)[N@H+](Cc2cc3ccccc3o2)C1 ZINC000015674173 560230908 /nfs/dbraw/zinc/23/09/08/560230908.db2.gz ASUZRBMPWGGCCB-AEFFLSMTSA-N 1 2 429.398 4.810 40 0 biogenic,in-vitro IJABLO O[C@@H]1C[C@@H](c2nc(-c3ccc(C(F)(F)F)cc3)no2)[N@@H+](Cc2cc3ccccc3o2)C1 ZINC000015674173 560230909 /nfs/dbraw/zinc/23/09/09/560230909.db2.gz ASUZRBMPWGGCCB-AEFFLSMTSA-N 1 2 429.398 4.810 40 0 biogenic,in-vitro IJABLO Cc1[nH+]c2ccccc2n1CC(=O)N1CCC[C@@H]1c1ncc(Cc2ccccc2Cl)o1 ZINC000257206055 568667860 /nfs/dbraw/zinc/66/78/60/568667860.db2.gz BBPXSTLQZNEGPJ-JOCHJYFZSA-N 1 2 434.927 4.941 40 0 IJABLO CC(C)c1[nH+]c2ccccc2n1CC(=O)N1CCC[C@]2(CN(c3ccccc3)C(=O)O2)CC1 ZINC000257240146 568683807 /nfs/dbraw/zinc/68/38/07/568683807.db2.gz HSEZCQUDXAYJTE-AREMUKBSSA-N 1 2 446.551 4.568 40 0 IJABLO CCn1c2ccccc2[nH+]c1Nc1cccc([C@H]2CN(C(=O)C3CCCCC3)CCO2)n1 ZINC000257295512 568709170 /nfs/dbraw/zinc/70/91/70/568709170.db2.gz QYPFDSKOFLPVLY-JOCHJYFZSA-N 1 2 433.556 4.675 40 0 IJABLO CSc1n[n+]2c(c(=O)[nH]1)-c1cc(Cl)ccc1N(C(C)=O)[C@H]2c1cccc2ccccc21 ZINC000261365218 568733587 /nfs/dbraw/zinc/73/35/87/568733587.db2.gz QUQKVFOEHBRUHK-JOCHJYFZSA-O 1 2 449.943 4.579 40 0 IJABLO CCCC(=O)N1c2ccccc2-c2c(=O)[nH]c(SC)n[n+]2[C@@H]1c1ccc2ccccc2c1 ZINC000261366082 568733772 /nfs/dbraw/zinc/73/37/72/568733772.db2.gz XHLOPOORITWAGJ-XMMPIXPASA-O 1 2 443.552 4.705 40 0 IJABLO CCCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1ccc(C)o1 ZINC000261365651 568733898 /nfs/dbraw/zinc/73/38/98/568733898.db2.gz UKQBSMPBYMDPGJ-JOCHJYFZSA-O 1 2 439.561 4.624 40 0 IJABLO CNc1nc(Nc2cccc(OC(F)(F)F)c2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000328955112 568807577 /nfs/dbraw/zinc/80/75/77/568807577.db2.gz AAADECOSAQFJON-UHFFFAOYSA-N 1 2 444.335 4.570 40 0 IJABLO Brc1ccc(CNc2cc(-c3cccnc3)[nH+]c(NC3CCCCC3)n2)cc1 ZINC000329002926 568808996 /nfs/dbraw/zinc/80/89/96/568808996.db2.gz KLLBIMJOGSCFFT-UHFFFAOYSA-N 1 2 438.373 4.502 40 0 IJABLO FC(F)(F)Oc1cccc(-c2cc(NCc3ccccc3Cl)nc(NC3CC3)[nH+]2)c1 ZINC000329041237 568810125 /nfs/dbraw/zinc/81/01/25/568810125.db2.gz SGTVOOIRCSPOOW-UHFFFAOYSA-N 1 2 434.849 4.726 40 0 IJABLO COc1ccc2c(C[N@@H+]3CCO[C@H](c4c5ccccc5sc4C(=O)N(C)C)C3)c[nH]c2c1 ZINC000019697585 569230063 /nfs/dbraw/zinc/23/00/63/569230063.db2.gz IBPMVURVSOVOBF-NRFANRHFSA-N 1 2 449.576 4.667 40 0 IJABLO COc1ccc2c(C[N@H+]3CCO[C@H](c4c5ccccc5sc4C(=O)N(C)C)C3)c[nH]c2c1 ZINC000019697585 569230064 /nfs/dbraw/zinc/23/00/64/569230064.db2.gz IBPMVURVSOVOBF-NRFANRHFSA-N 1 2 449.576 4.667 40 0 IJABLO O=C(C[NH+]1CCC(c2nc3ccccc3s2)CC1)Nc1ccccc1Br ZINC000003588474 569454535 /nfs/dbraw/zinc/45/45/35/569454535.db2.gz QNDJLUIGSJZBAT-UHFFFAOYSA-N 1 2 430.371 4.877 40 0 IJABLO COC(=O)c1ccc([C@@H]2[C@@H](C(=O)c3ccccc3)[C@H](C)Nc3[nH+]c4ccccc4n32)cc1 ZINC000245237221 569500478 /nfs/dbraw/zinc/50/04/78/569500478.db2.gz XWJKIFFAXWAYSB-IRBZQWRBSA-N 1 2 425.488 4.725 40 0 IJABLO O=C(C[N@@H+]1CCc2ccccc2C1)Nc1sc2c(c1C(=O)Nc1ccccc1)CCCC2 ZINC000408558413 555897493 /nfs/dbraw/zinc/89/74/93/555897493.db2.gz UMFPCSKCHJWZAF-UHFFFAOYSA-N 1 2 445.588 4.876 40 0 IJABLO O=C(C[N@H+]1CCc2ccccc2C1)Nc1sc2c(c1C(=O)Nc1ccccc1)CCCC2 ZINC000408558413 555897495 /nfs/dbraw/zinc/89/74/95/555897495.db2.gz UMFPCSKCHJWZAF-UHFFFAOYSA-N 1 2 445.588 4.876 40 0 IJABLO O=S1(=O)[C@@H](c2ccccc2)[C@@H]([NH+]2CCCCC2)[C@@H]1[C@@H](c1ccccc1)N1CCCCC1 ZINC000004973114 556024750 /nfs/dbraw/zinc/02/47/50/556024750.db2.gz KJCFJAOAXVRAHX-XPGKHFPBSA-N 1 2 438.637 4.606 40 0 IJABLO CCc1[nH]nc(C(=O)N2CCC[C@@H](c3[nH+]c(Nc4ccccc4)n4ccsc34)C2)c1C ZINC000019520933 556777605 /nfs/dbraw/zinc/77/76/05/556777605.db2.gz NVOVRYZLMMENRR-MRXNPFEDSA-N 1 2 434.569 4.753 40 0 IJABLO CCc1cc(C(F)(F)F)n2nc([C@@H]3CCC[N@@H+]3Cc3cc(COC)ccc3OC)cc2n1 ZINC000019522335 556779446 /nfs/dbraw/zinc/77/94/46/556779446.db2.gz KKKXTQMPTYTQJT-IBGZPJMESA-N 1 2 448.489 4.803 40 0 IJABLO CCc1cc(C(F)(F)F)n2nc([C@@H]3CCC[N@H+]3Cc3cc(COC)ccc3OC)cc2n1 ZINC000019522335 556779447 /nfs/dbraw/zinc/77/94/47/556779447.db2.gz KKKXTQMPTYTQJT-IBGZPJMESA-N 1 2 448.489 4.803 40 0 IJABLO CN(C)C(=O)c1sc2ccccc2c1[C@@H]1C[N@H+](Cc2ccnc3ccccc23)CCO1 ZINC000019696783 556853831 /nfs/dbraw/zinc/85/38/31/556853831.db2.gz DCLYRCHPJYUISR-NRFANRHFSA-N 1 2 431.561 4.725 40 0 IJABLO CN(C)C(=O)c1sc2ccccc2c1[C@@H]1C[N@@H+](Cc2ccnc3ccccc23)CCO1 ZINC000019696783 556853836 /nfs/dbraw/zinc/85/38/36/556853836.db2.gz DCLYRCHPJYUISR-NRFANRHFSA-N 1 2 431.561 4.725 40 0 IJABLO C/C(=C\c1ccccc1)C[N@@H+](C)Cc1nc(C)c2c(n1)N(Cc1ccccc1)C(=O)CC2 ZINC000072371007 556937061 /nfs/dbraw/zinc/93/70/61/556937061.db2.gz XNYVTSFTQDBINH-CAPFRKAQSA-N 1 2 426.564 4.800 40 0 IJABLO C/C(=C\c1ccccc1)C[N@H+](C)Cc1nc(C)c2c(n1)N(Cc1ccccc1)C(=O)CC2 ZINC000072371007 556937066 /nfs/dbraw/zinc/93/70/66/556937066.db2.gz XNYVTSFTQDBINH-CAPFRKAQSA-N 1 2 426.564 4.800 40 0 IJABLO Cc1ccc2n[nH]c(C(=O)N3CCC[C@H](c4cc(Nc5ccccn5)cc(C)[nH+]4)C3)c2c1 ZINC000072375075 556950724 /nfs/dbraw/zinc/95/07/24/556950724.db2.gz TWWZAOKLXIHXJC-SFHVURJKSA-N 1 2 426.524 4.733 40 0 IJABLO CC(C)c1cc(C(F)(F)F)c2c(n1)onc2[C@@H]1CCCN(C(=O)C[C@@H](C)n2cc[nH+]c2)C1 ZINC000072390243 556960384 /nfs/dbraw/zinc/96/03/84/556960384.db2.gz YMXFLSNPSVPFOJ-HUUCEWRRSA-N 1 2 449.477 4.919 40 0 IJABLO Cc1ccc(NC(=O)C[NH+]2CCN(c3nc(-c4ccc(Cl)cc4)cs3)CC2)c(C)c1 ZINC000057688727 557253442 /nfs/dbraw/zinc/25/34/42/557253442.db2.gz DZYJXLDPWRBQNZ-UHFFFAOYSA-N 1 2 441.000 4.841 40 0 IJABLO CC[N@H+](Cc1ccccc1)[C@H](c1nnnn1C(C)(C)CC)c1cc2cccc(C)c2[nH]c1=O ZINC000019499630 557499739 /nfs/dbraw/zinc/49/97/39/557499739.db2.gz PZTHBZVLASATIS-QHCPKHFHSA-N 1 2 444.583 4.580 40 0 IJABLO CC[N@@H+](Cc1ccccc1)[C@H](c1nnnn1C(C)(C)CC)c1cc2cccc(C)c2[nH]c1=O ZINC000019499630 557499742 /nfs/dbraw/zinc/49/97/42/557499742.db2.gz PZTHBZVLASATIS-QHCPKHFHSA-N 1 2 444.583 4.580 40 0 IJABLO C[NH+](C)c1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2C2CCCC2)cc1 ZINC000225022386 557678870 /nfs/dbraw/zinc/67/88/70/557678870.db2.gz XSSOLRTVVMXDHF-BJKOFHAPSA-N 1 2 431.609 4.853 40 0 IJABLO COc1cccc2cc(C[N@@H+]3CCO[C@@H](c4ccc(Nc5nc(C)cc(C)n5)cn4)C3)oc21 ZINC000257312784 568716829 /nfs/dbraw/zinc/71/68/29/568716829.db2.gz UPLWPXBFNPTWRS-HSZRJFAPSA-N 1 2 445.523 4.560 40 0 IJABLO COc1cccc2cc(C[N@H+]3CCO[C@@H](c4ccc(Nc5nc(C)cc(C)n5)cn4)C3)oc21 ZINC000257312784 568716831 /nfs/dbraw/zinc/71/68/31/568716831.db2.gz UPLWPXBFNPTWRS-HSZRJFAPSA-N 1 2 445.523 4.560 40 0 IJABLO CC[C@@H](C)Nc1nc(Nc2ccc(C(F)(F)F)cc2Br)cc(C2CC2)[nH+]1 ZINC000328969983 568808025 /nfs/dbraw/zinc/80/80/25/568808025.db2.gz DHWMCZRROHTNHN-SNVBAGLBSA-N 1 2 429.284 4.933 40 0 IJABLO Brc1cccc(CNc2cc(-c3ccncc3)[nH+]c(NC3CCCCC3)n2)c1 ZINC000328987085 568808627 /nfs/dbraw/zinc/80/86/27/568808627.db2.gz IAUOCIDOXAXBOM-UHFFFAOYSA-N 1 2 438.373 4.502 40 0 IJABLO CCNc1nc(Nc2ccc(Br)c(C(F)(F)F)c2)cc(-c2ccccc2)[nH+]1 ZINC000329025787 568809664 /nfs/dbraw/zinc/80/96/64/568809664.db2.gz PJCCJBYDZLGXSH-UHFFFAOYSA-N 1 2 437.263 4.944 40 0 IJABLO CC[C@H](C)Nc1nc(NCCc2ccccc2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000329027852 568809696 /nfs/dbraw/zinc/80/96/96/568809696.db2.gz PTMSXQHGSQWMGJ-INIZCTEOSA-N 1 2 430.474 4.751 40 0 IJABLO FC(F)(F)Oc1cccc(-c2cc(NCc3ccco3)nc(NC3CCCCC3)[nH+]2)c1 ZINC000329048395 568810359 /nfs/dbraw/zinc/81/03/59/568810359.db2.gz UJSRXWPWPPBKGE-UHFFFAOYSA-N 1 2 432.446 4.836 40 0 IJABLO O=C(/C=C/c1cc([N+](=O)[O-])ccc1O)c1ccc(NC[C@@H]2CCC[N@@H+]3CCCC[C@H]23)cc1 ZINC000008781436 569151560 /nfs/dbraw/zinc/15/15/60/569151560.db2.gz UQSXZUIQXGYDFO-VBZIPENFSA-N 1 2 435.524 4.873 40 0 IJABLO O=C(/C=C/c1cc([N+](=O)[O-])ccc1O)c1ccc(NC[C@@H]2CCC[N@H+]3CCCC[C@H]23)cc1 ZINC000008781436 569151561 /nfs/dbraw/zinc/15/15/61/569151561.db2.gz UQSXZUIQXGYDFO-VBZIPENFSA-N 1 2 435.524 4.873 40 0 IJABLO C[C@@H]1CCCC[N@@H+]1c1ccc(N)cc1NC(=O)c1cccc(I)c1 ZINC000226259163 569177846 /nfs/dbraw/zinc/17/78/46/569177846.db2.gz RVQGZNSEPJGBDJ-CYBMUJFWSA-N 1 2 435.309 4.505 40 0 IJABLO C[C@@H]1CCCC[N@H+]1c1ccc(N)cc1NC(=O)c1cccc(I)c1 ZINC000226259163 569177847 /nfs/dbraw/zinc/17/78/47/569177847.db2.gz RVQGZNSEPJGBDJ-CYBMUJFWSA-N 1 2 435.309 4.505 40 0 IJABLO Cc1nc([C@@H]2CCCC[N@@H+]2Cc2ccccc2)nc2c1CCC(=O)N2Cc1ccccc1 ZINC000019703793 569327583 /nfs/dbraw/zinc/32/75/83/569327583.db2.gz ZWYGQWGGNWOVJW-DEOSSOPVSA-N 1 2 426.564 4.992 40 0 IJABLO Cc1nc([C@@H]2CCCC[N@H+]2Cc2ccccc2)nc2c1CCC(=O)N2Cc1ccccc1 ZINC000019703793 569327584 /nfs/dbraw/zinc/32/75/84/569327584.db2.gz ZWYGQWGGNWOVJW-DEOSSOPVSA-N 1 2 426.564 4.992 40 0 IJABLO CC(C)[C@H](CO)Nc1nc(Nc2ccc(F)cc2Br)cc(-c2ccccc2)[nH+]1 ZINC000329032208 569583379 /nfs/dbraw/zinc/58/33/79/569583379.db2.gz QMLVUFKTERPZCH-IBGZPJMESA-N 1 2 445.336 5.218 40 0 IJABLO COc1ccc(Nc2cc(-c3ccccc3)[nH+]c(N[C@H](CO)C(C)C)n2)cc1C(F)(F)F ZINC000329021366 569584627 /nfs/dbraw/zinc/58/46/27/569584627.db2.gz OGRVJOMPOORCMK-LJQANCHMSA-N 1 2 446.473 5.343 40 0 IJABLO O=C(C[N@H+]1[C@@H]2CC[C@H]1CC(O)C2)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21 ZINC000002462519 132254689 /nfs/dbraw/zinc/25/46/89/132254689.db2.gz YQNBNPYNVPMQII-XYPWUTKMSA-N 1 2 434.483 4.822 40 0 IJABLO O=C(C[N@@H+]1[C@@H]2CC[C@H]1CC(O)C2)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21 ZINC000002462519 132254691 /nfs/dbraw/zinc/25/46/91/132254691.db2.gz YQNBNPYNVPMQII-XYPWUTKMSA-N 1 2 434.483 4.822 40 0 IJABLO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NS(=O)(=O)c4ccccc4)cc3n2)c(C)c1 ZINC000020611081 520879736 /nfs/dbraw/zinc/87/97/36/520879736.db2.gz HPFULOZWXRGMHT-UHFFFAOYSA-N 1 2 449.580 4.684 40 0 IJABLO CCOc1ccc(OCC)c(NC(=O)C[NH+]2CCC(c3nc4ccccc4s3)CC2)c1 ZINC000012876216 521167067 /nfs/dbraw/zinc/16/70/67/521167067.db2.gz XEKKTWYEPCMSCD-UHFFFAOYSA-N 1 2 439.581 4.912 40 0 IJABLO C[C@H]1C[C@H](C)C[NH+]([C@H](c2sc3nc(-c4ccco4)nn3c2O)c2ccccc2F)C1 ZINC000022852125 524886466 /nfs/dbraw/zinc/88/64/66/524886466.db2.gz VXLOWTPWCAVFAY-DEYYWGMASA-N 1 2 426.517 4.963 40 0 IJABLO O=S1(=O)[C@@H](c2ccccc2)[C@H]([NH+]2CCCCC2)[C@@H]1[C@@H](c1ccccc1)N1CCCCC1 ZINC000004973112 556024713 /nfs/dbraw/zinc/02/47/13/556024713.db2.gz KJCFJAOAXVRAHX-RSYZFUPGSA-N 1 2 438.637 4.606 40 0 IJABLO CCCCC[C@]1(O)CC[N@H+](CC(=O)Nc2cc(C)ccc2F)C[C@@H]1Oc1ccccc1 ZINC000257284128 556715252 /nfs/dbraw/zinc/71/52/52/556715252.db2.gz PBHZEGHRCOPIDW-ZCYQVOJMSA-N 1 2 428.548 4.537 40 0 IJABLO CCCCC[C@]1(O)CC[N@@H+](CC(=O)Nc2cc(C)ccc2F)C[C@@H]1Oc1ccccc1 ZINC000257284128 556715253 /nfs/dbraw/zinc/71/52/53/556715253.db2.gz PBHZEGHRCOPIDW-ZCYQVOJMSA-N 1 2 428.548 4.537 40 0 IJABLO CCc1cccc(CC)c1NC(=O)CSc1[nH+]cnc2c1cnn2-c1ccccc1C ZINC000001346308 556779656 /nfs/dbraw/zinc/77/96/56/556779656.db2.gz WEACWHVPKQGWNU-UHFFFAOYSA-N 1 2 431.565 4.980 40 0 IJABLO C[N@H+](CC(=O)N1CCC[C@@H]1c1ccc(Cc2ccc(F)cc2)cn1)Cc1ccccc1F ZINC000019688486 556843124 /nfs/dbraw/zinc/84/31/24/556843124.db2.gz KEDAOYBKWBCSEM-RUZDIDTESA-N 1 2 435.518 4.746 40 0 IJABLO C[N@@H+](CC(=O)N1CCC[C@@H]1c1ccc(Cc2ccc(F)cc2)cn1)Cc1ccccc1F ZINC000019688486 556843128 /nfs/dbraw/zinc/84/31/28/556843128.db2.gz KEDAOYBKWBCSEM-RUZDIDTESA-N 1 2 435.518 4.746 40 0 IJABLO Nc1ccc(-c2ccc([C@@H]3CCCN(C(=O)c4cc5ccc(Cl)cc5[nH]4)C3)nc2)c[nH+]1 ZINC000019689223 556843951 /nfs/dbraw/zinc/84/39/51/556843951.db2.gz HUCRZSKZQVNHCW-GOSISDBHSA-N 1 2 431.927 4.880 40 0 IJABLO CCc1ncc(C[N@@H+]2CCC[C@@H]2c2cc(CCOc3ccc(C(F)(F)F)cc3)n[nH]2)cn1 ZINC000019703761 556862093 /nfs/dbraw/zinc/86/20/93/556862093.db2.gz ZAUHCGYFTSMSOE-OAQYLSRUSA-N 1 2 445.489 4.740 40 0 IJABLO CCc1ncc(C[N@H+]2CCC[C@@H]2c2cc(CCOc3ccc(C(F)(F)F)cc3)n[nH]2)cn1 ZINC000019703761 556862098 /nfs/dbraw/zinc/86/20/98/556862098.db2.gz ZAUHCGYFTSMSOE-OAQYLSRUSA-N 1 2 445.489 4.740 40 0 IJABLO Cc1c(C[N@@H+]2CCCC[C@@H]2c2nc(C)c3c(n2)N(CCc2ccccc2)CCC3)cnn1C ZINC000019706113 556864160 /nfs/dbraw/zinc/86/41/60/556864160.db2.gz JZTBVJKGMCWKEQ-RUZDIDTESA-N 1 2 444.627 4.549 40 0 IJABLO Cc1c(C[N@H+]2CCCC[C@@H]2c2nc(C)c3c(n2)N(CCc2ccccc2)CCC3)cnn1C ZINC000019706113 556864161 /nfs/dbraw/zinc/86/41/61/556864161.db2.gz JZTBVJKGMCWKEQ-RUZDIDTESA-N 1 2 444.627 4.549 40 0 IJABLO Cc1nc(C2=CC[N@H+](Cc3ccc(Cl)c(Cl)c3)CC2)nc(N2CCOCC2)c1C ZINC000072339602 556911712 /nfs/dbraw/zinc/91/17/12/556911712.db2.gz YIFXCHWXSXDIAS-UHFFFAOYSA-N 1 2 433.383 4.526 40 0 IJABLO Cc1nc(C2=CC[N@@H+](Cc3ccc(Cl)c(Cl)c3)CC2)nc(N2CCOCC2)c1C ZINC000072339602 556911715 /nfs/dbraw/zinc/91/17/15/556911715.db2.gz YIFXCHWXSXDIAS-UHFFFAOYSA-N 1 2 433.383 4.526 40 0 IJABLO Cc1cccc(Nc2ccc(C3CCN(C(=O)c4n[nH]c5c4CCCCCC5)CC3)nc2)[nH+]1 ZINC000072374302 556947614 /nfs/dbraw/zinc/94/76/14/556947614.db2.gz HUEYIYUFHFWKLI-UHFFFAOYSA-N 1 2 444.583 4.931 40 0 IJABLO CC(C)NC(=O)c1sc2ncccc2c1[C@H]1C[N@H+](Cc2ccc3ccccc3n2)CCO1 ZINC000072383119 556958712 /nfs/dbraw/zinc/95/87/12/556958712.db2.gz AWAGTIVXPHDFIE-OAQYLSRUSA-N 1 2 446.576 4.556 40 0 IJABLO CC(C)NC(=O)c1sc2ncccc2c1[C@H]1C[N@@H+](Cc2ccc3ccccc3n2)CCO1 ZINC000072383119 556958715 /nfs/dbraw/zinc/95/87/15/556958715.db2.gz AWAGTIVXPHDFIE-OAQYLSRUSA-N 1 2 446.576 4.556 40 0 IJABLO CCCc1ccc(OC[C@@H](O)C[NH+]2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000026781380 557248562 /nfs/dbraw/zinc/24/85/62/557248562.db2.gz DYCODDRPOXXDBG-MHZLTWQESA-N 1 2 444.619 4.786 40 0 IJABLO CC(C)Oc1ccc(C[NH2+][C@@H](c2cc(=O)n3[nH]c(C4CCOCC4)cc3n2)C(C)C)cc1 ZINC000100730067 557272536 /nfs/dbraw/zinc/27/25/36/557272536.db2.gz XDKOQDTZBLBAOX-RUZDIDTESA-N 1 2 438.572 4.603 40 0 IJABLO C[NH+](C)c1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccco2)cc1 ZINC000223355283 557461831 /nfs/dbraw/zinc/46/18/31/557461831.db2.gz YXLPNMMRZDFQIA-DNQXCXABSA-N 1 2 443.576 4.704 40 0 IJABLO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(OC)cc4)cc3n2)cc1 ZINC000017096550 557476802 /nfs/dbraw/zinc/47/68/02/557476802.db2.gz WELXHDSIDWZVMD-UHFFFAOYSA-N 1 2 429.524 4.836 40 0 IJABLO C[NH+](C)c1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2C2CCCC2)cc1 ZINC000225022347 557678949 /nfs/dbraw/zinc/67/89/49/557678949.db2.gz XSSOLRTVVMXDHF-RPWUZVMVSA-N 1 2 431.609 4.853 40 0 IJABLO Cc1[nH+]c2ccccc2n1CC(=O)N1CCC[C@H](c2ncc(Cc3ccccc3Cl)o2)C1 ZINC000257269126 568697337 /nfs/dbraw/zinc/69/73/37/568697337.db2.gz MORQEUSLXAZBAQ-IBGZPJMESA-N 1 2 448.954 4.983 40 0 IJABLO CN(C)c1nc2ccccc2cc1C[N@@H+]1CCO[C@@H](c2ccc(Cc3ccccc3)cn2)C1 ZINC000019686944 568737983 /nfs/dbraw/zinc/73/79/83/568737983.db2.gz QDILRXUDVCLPQN-HHHXNRCGSA-N 1 2 438.575 4.860 40 0 IJABLO CN(C)c1nc2ccccc2cc1C[N@H+]1CCO[C@@H](c2ccc(Cc3ccccc3)cn2)C1 ZINC000019686944 568737984 /nfs/dbraw/zinc/73/79/84/568737984.db2.gz QDILRXUDVCLPQN-HHHXNRCGSA-N 1 2 438.575 4.860 40 0 IJABLO Cc1c(C[N@@H+]2CCO[C@H](c3c4cccnc4sc3C(=O)N(C)C)C2)oc2ccccc12 ZINC000019703216 569232905 /nfs/dbraw/zinc/23/29/05/569232905.db2.gz RQMXFCHLNOWZNR-FQEVSTJZSA-N 1 2 435.549 4.626 40 0 IJABLO Cc1c(C[N@H+]2CCO[C@H](c3c4cccnc4sc3C(=O)N(C)C)C2)oc2ccccc12 ZINC000019703216 569232906 /nfs/dbraw/zinc/23/29/06/569232906.db2.gz RQMXFCHLNOWZNR-FQEVSTJZSA-N 1 2 435.549 4.626 40 0 IJABLO CCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1cc(C)ccc1C ZINC000261363236 569315603 /nfs/dbraw/zinc/31/56/03/569315603.db2.gz GOAAJEBSECKBBK-XMMPIXPASA-O 1 2 449.600 4.949 40 0 IJABLO COc1ccc(C[N@@H+]2CCCC[C@@H]2c2ncc(C(=O)Nc3ccccc3)c(C)n2)cc1OC ZINC000019764823 569329059 /nfs/dbraw/zinc/32/90/59/569329059.db2.gz GODPRINPJUKFGY-JOCHJYFZSA-N 1 2 446.551 4.782 40 0 IJABLO COc1ccc(C[N@H+]2CCCC[C@@H]2c2ncc(C(=O)Nc3ccccc3)c(C)n2)cc1OC ZINC000019764823 569329061 /nfs/dbraw/zinc/32/90/61/569329061.db2.gz GODPRINPJUKFGY-JOCHJYFZSA-N 1 2 446.551 4.782 40 0 IJABLO O=C(/C=C/c1cc([N+](=O)[O-])ccc1O)c1ccc(NC[C@H]2CCC[N@@H+]3CCCC[C@@H]23)cc1 ZINC000017610809 569587005 /nfs/dbraw/zinc/58/70/05/569587005.db2.gz UQSXZUIQXGYDFO-HCBZLMRFSA-N 1 2 435.524 4.873 40 0 IJABLO O=C(/C=C/c1cc([N+](=O)[O-])ccc1O)c1ccc(NC[C@H]2CCC[N@H+]3CCCC[C@@H]23)cc1 ZINC000017610809 569587006 /nfs/dbraw/zinc/58/70/06/569587006.db2.gz UQSXZUIQXGYDFO-HCBZLMRFSA-N 1 2 435.524 4.873 40 0 IJABLO O=C1[C@@H]2C[C@@H](C[N@@H+]2Cc2cnc3ccccc3c2)Oc2ccccc2N1Cc1ccccc1 ZINC000096111775 291393595 /nfs/dbraw/zinc/39/35/95/291393595.db2.gz ZLACONRTBQGSBI-OZXSUGGESA-N 1 2 435.527 4.804 40 0 biogenic,in-vitro IJABLO O=C1[C@@H]2C[C@@H](C[N@H+]2Cc2cnc3ccccc3c2)Oc2ccccc2N1Cc1ccccc1 ZINC000096111775 291393598 /nfs/dbraw/zinc/39/35/98/291393598.db2.gz ZLACONRTBQGSBI-OZXSUGGESA-N 1 2 435.527 4.804 40 0 biogenic,in-vitro IJABLO C[C@H]1Cc2ccccc2N1C(=O)CSc1[nH+]cnc2c1cnn2-c1ccc(Cl)cc1 ZINC000001346672 555691536 /nfs/dbraw/zinc/69/15/36/555691536.db2.gz BNRFOQXTSRCCMH-AWEZNQCLSA-N 1 2 435.940 4.539 40 0 IJABLO CCCCOc1ccc([C@@H]2C(C(=O)Nc3ccc(Cl)cc3)=C(C)[NH+]=C3N=CNN32)cc1 ZINC000408554279 555883246 /nfs/dbraw/zinc/88/32/46/555883246.db2.gz CWKPXDRSEJCGKH-OAQYLSRUSA-N 1 2 437.931 4.691 40 0 IJABLO CSc1ncc(C[N@@H+]2CCC[C@H]2Cn2c3ccc(C)cc3c(=O)cc2C(F)(F)F)cn1 ZINC000019219900 556714515 /nfs/dbraw/zinc/71/45/15/556714515.db2.gz LWAICLURIGMGDA-INIZCTEOSA-N 1 2 448.514 4.505 40 0 IJABLO CSc1ncc(C[N@H+]2CCC[C@H]2Cn2c3ccc(C)cc3c(=O)cc2C(F)(F)F)cn1 ZINC000019219900 556714518 /nfs/dbraw/zinc/71/45/18/556714518.db2.gz LWAICLURIGMGDA-INIZCTEOSA-N 1 2 448.514 4.505 40 0 IJABLO COc1cc2c(cc1OC)[C@@H](c1ccc(OC(C)C)cc1)[NH2+][C@@H](c1cccnc1OC)C2 ZINC000019450712 556761591 /nfs/dbraw/zinc/76/15/91/556761591.db2.gz ZIVFWNVGKIVVHI-RCZVLFRGSA-N 1 2 434.536 4.871 40 0 IJABLO CC[C@@H]1C[C@H](C(F)(F)F)n2nc([C@@H]3CCC[N@@H+]3Cc3ccc(OC)c(OC)c3)cc2N1 ZINC000019520775 556777362 /nfs/dbraw/zinc/77/73/62/556777362.db2.gz BXJCGVMYFYUZRL-OXFYSEKESA-N 1 2 438.494 4.935 40 0 IJABLO CC[C@@H]1C[C@H](C(F)(F)F)n2nc([C@@H]3CCC[N@H+]3Cc3ccc(OC)c(OC)c3)cc2N1 ZINC000019520775 556777365 /nfs/dbraw/zinc/77/73/65/556777365.db2.gz BXJCGVMYFYUZRL-OXFYSEKESA-N 1 2 438.494 4.935 40 0 IJABLO CCOc1ccccc1NC(=O)CSc1[nH+]cnc2c1cnn2-c1ccccc1Cl ZINC000001346497 556779930 /nfs/dbraw/zinc/77/99/30/556779930.db2.gz XJPYBBYEAGRHRT-UHFFFAOYSA-N 1 2 439.928 4.598 40 0 IJABLO COc1cc(C[N@@H+]2CCC[C@H]2c2nnc(-c3nccc4ccccc43)o2)cc(OC)c1OC ZINC000019549771 556794753 /nfs/dbraw/zinc/79/47/53/556794753.db2.gz RLMCLQBISAQCRR-IBGZPJMESA-N 1 2 446.507 4.648 40 0 IJABLO COc1cc(C[N@H+]2CCC[C@H]2c2nnc(-c3nccc4ccccc43)o2)cc(OC)c1OC ZINC000019549771 556794755 /nfs/dbraw/zinc/79/47/55/556794755.db2.gz RLMCLQBISAQCRR-IBGZPJMESA-N 1 2 446.507 4.648 40 0 IJABLO COCc1ccc(OC)c(C[N@@H+]2CCC[C@H]2c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](C)N3)c1 ZINC000019574857 556814700 /nfs/dbraw/zinc/81/47/00/556814700.db2.gz ZCNKWPDMECLWEK-HEFCMCLBSA-N 1 2 438.494 4.683 40 0 IJABLO COCc1ccc(OC)c(C[N@H+]2CCC[C@H]2c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](C)N3)c1 ZINC000019574857 556814703 /nfs/dbraw/zinc/81/47/03/556814703.db2.gz ZCNKWPDMECLWEK-HEFCMCLBSA-N 1 2 438.494 4.683 40 0 IJABLO Cc1[nH+]c2ccccn2c1CC(=O)N1CCC[C@@H](c2ccc(Cc3cccc(F)c3)cn2)C1 ZINC000019690188 556845596 /nfs/dbraw/zinc/84/55/96/556845596.db2.gz HVQNLXBLRFGNFX-JOCHJYFZSA-N 1 2 442.538 4.716 40 0 IJABLO CCCN1C(=O)CCc2c(C)nc([C@@H]3CCCC[N@@H+]3Cc3c(C)nn(C(C)C)c3C)nc21 ZINC000019741235 556882910 /nfs/dbraw/zinc/88/29/10/556882910.db2.gz GEPMUUMBPFAPJY-QFIPXVFZSA-N 1 2 438.620 4.596 40 0 IJABLO CCCN1C(=O)CCc2c(C)nc([C@@H]3CCCC[N@H+]3Cc3c(C)nn(C(C)C)c3C)nc21 ZINC000019741235 556882913 /nfs/dbraw/zinc/88/29/13/556882913.db2.gz GEPMUUMBPFAPJY-QFIPXVFZSA-N 1 2 438.620 4.596 40 0 IJABLO CCCN1C(=O)CCc2c(C)nc([C@H]3CCCC[N@@H+]3Cc3cccc4ncccc34)nc21 ZINC000019741210 556882936 /nfs/dbraw/zinc/88/29/36/556882936.db2.gz AEDSZDOKWMPFLY-HSZRJFAPSA-N 1 2 429.568 4.750 40 0 IJABLO CCCN1C(=O)CCc2c(C)nc([C@H]3CCCC[N@H+]3Cc3cccc4ncccc34)nc21 ZINC000019741210 556882937 /nfs/dbraw/zinc/88/29/37/556882937.db2.gz AEDSZDOKWMPFLY-HSZRJFAPSA-N 1 2 429.568 4.750 40 0 IJABLO CCCN1C(=O)CCc2c(C)nc([C@H]3CCCC[N@@H+]3Cc3c(C)nn(C(C)C)c3C)nc21 ZINC000019741237 556883099 /nfs/dbraw/zinc/88/30/99/556883099.db2.gz GEPMUUMBPFAPJY-JOCHJYFZSA-N 1 2 438.620 4.596 40 0 IJABLO CCCN1C(=O)CCc2c(C)nc([C@H]3CCCC[N@H+]3Cc3c(C)nn(C(C)C)c3C)nc21 ZINC000019741237 556883100 /nfs/dbraw/zinc/88/31/00/556883100.db2.gz GEPMUUMBPFAPJY-JOCHJYFZSA-N 1 2 438.620 4.596 40 0 IJABLO Cc1ccc[nH+]c1Nc1ccc([C@H]2CN(C(=O)CCc3c[nH]c4ccccc34)CCO2)nc1 ZINC000585260852 557193566 /nfs/dbraw/zinc/19/35/66/557193566.db2.gz RHZYSGJRNTUQBY-XMMPIXPASA-N 1 2 441.535 4.543 40 0 IJABLO CC[N@H+](Cc1ccccc1)[C@@H](c1nnnn1C(C)(C)CC)c1cc2cccc(C)c2[nH]c1=O ZINC000019499631 557499775 /nfs/dbraw/zinc/49/97/75/557499775.db2.gz PZTHBZVLASATIS-HSZRJFAPSA-N 1 2 444.583 4.580 40 0 IJABLO CC[N@@H+](Cc1ccccc1)[C@@H](c1nnnn1C(C)(C)CC)c1cc2cccc(C)c2[nH]c1=O ZINC000019499631 557499779 /nfs/dbraw/zinc/49/97/79/557499779.db2.gz PZTHBZVLASATIS-HSZRJFAPSA-N 1 2 444.583 4.580 40 0 IJABLO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=O)COc4ccc(C)cc4)cc3n2)cc1 ZINC000019638649 557503548 /nfs/dbraw/zinc/50/35/48/557503548.db2.gz QVVGNTPJFYIDKQ-UHFFFAOYSA-N 1 2 443.551 4.901 40 0 IJABLO FC(F)(F)c1cc(NC(=S)NCc2ccccc2C[NH+]2CCOCC2)ccc1Cl ZINC000225777968 557776524 /nfs/dbraw/zinc/77/65/24/557776524.db2.gz LMFBMXQWFQQAMB-UHFFFAOYSA-N 1 2 443.922 4.678 40 0 IJABLO COc1cccc(Cc2cnc([C@H]3CCCCN3C(=O)Cn3c(C)[nH+]c4ccccc43)o2)c1 ZINC000257282967 568703566 /nfs/dbraw/zinc/70/35/66/568703566.db2.gz OWBIMDWUYANMMU-XMMPIXPASA-N 1 2 444.535 4.686 40 0 IJABLO O=C(c1ccccc1C[NH+]1CCOCC1)N1CCC[C@H](Cc2cnc3ccccc3c2)CC1 ZINC000257315489 568717900 /nfs/dbraw/zinc/71/79/00/568717900.db2.gz VBPQSFLTEWRPTK-QFIPXVFZSA-N 1 2 443.591 4.552 40 0 IJABLO O=C(c1ccccc1C[NH+]1CCOCC1)N1CCC[C@@H](Cc2cnc3ccccc3c2)CC1 ZINC000257315488 568718024 /nfs/dbraw/zinc/71/80/24/568718024.db2.gz VBPQSFLTEWRPTK-JOCHJYFZSA-N 1 2 443.591 4.552 40 0 IJABLO Cc1nc(Nc2cccc([C@@H]3CN(Cc4c(C)[nH+]c5c(C)cccn45)CCO3)n2)sc1C ZINC000257317846 568719112 /nfs/dbraw/zinc/71/91/12/568719112.db2.gz VLKRTNZIEZBXMG-NRFANRHFSA-N 1 2 448.596 4.737 40 0 IJABLO Cc1nc(Nc2cccc([C@H]3CN(Cc4c(C)[nH+]c5c(C)cccn45)CCO3)n2)sc1C ZINC000257317847 568719260 /nfs/dbraw/zinc/71/92/60/568719260.db2.gz VLKRTNZIEZBXMG-OAQYLSRUSA-N 1 2 448.596 4.737 40 0 IJABLO O=C([C@@H](c1ccccc1)C1CCCCC1)N1CCOC[C@@H](Cc2ccc3[nH+]ccn3c2)C1 ZINC000257331278 568725016 /nfs/dbraw/zinc/72/50/16/568725016.db2.gz XSCPIXUAYYPIMP-NVQXNPDNSA-N 1 2 431.580 4.716 40 0 IJABLO O=c1[nH]c(SCc2ccc(Cl)cc2)n[n+]2c1-c1ccccc1N[C@@H]2c1ccc(O)cc1 ZINC000261365461 568733789 /nfs/dbraw/zinc/73/37/89/568733789.db2.gz SLEPKGQIYQLNBC-NRFANRHFSA-O 1 2 449.943 4.760 40 0 IJABLO Brc1ccccc1CNc1cc(-c2ccncc2)[nH+]c(NC2CCCCC2)n1 ZINC000329008505 568809231 /nfs/dbraw/zinc/80/92/31/568809231.db2.gz LRNRLKKVSYURTP-UHFFFAOYSA-N 1 2 438.373 4.502 40 0 IJABLO CN(C)c1ccc(-c2[nH+]c3n(c2NC(C)(C)C)CCN(C(=O)NCc2ccccc2)C3)cc1 ZINC000100473360 568905235 /nfs/dbraw/zinc/90/52/35/568905235.db2.gz SZFHQMHKNDQVPK-UHFFFAOYSA-N 1 2 446.599 4.552 40 0 IJABLO CN(C)C(=O)c1sc2ccccc2c1[C@@H]1C[N@H+](Cc2c[nH]nc2-c2ccccc2)CCO1 ZINC000019697618 569326881 /nfs/dbraw/zinc/32/68/81/569326881.db2.gz HBGUFYNEJDAVPI-FQEVSTJZSA-N 1 2 446.576 4.567 40 0 IJABLO CN(C)C(=O)c1sc2ccccc2c1[C@@H]1C[N@@H+](Cc2c[nH]nc2-c2ccccc2)CCO1 ZINC000019697618 569326883 /nfs/dbraw/zinc/32/68/83/569326883.db2.gz HBGUFYNEJDAVPI-FQEVSTJZSA-N 1 2 446.576 4.567 40 0 IJABLO CCc1cc(C(F)(F)F)n2nc([C@@H]3CCC[N@@H+]3Cc3cccc(OC)c3OC)cc2n1 ZINC000012230325 523778813 /nfs/dbraw/zinc/77/88/13/523778813.db2.gz PAAJRRMVVCCRRW-KRWDZBQOSA-N 1 2 434.462 4.665 40 0 IJABLO CCc1cc(C(F)(F)F)n2nc([C@@H]3CCC[N@H+]3Cc3cccc(OC)c3OC)cc2n1 ZINC000012230325 523778820 /nfs/dbraw/zinc/77/88/20/523778820.db2.gz PAAJRRMVVCCRRW-KRWDZBQOSA-N 1 2 434.462 4.665 40 0 IJABLO Cc1cc(C)cc(NC(=O)NC2CC[NH+](CC(=O)Nc3cccc(C(F)(F)F)c3)CC2)c1 ZINC000012644529 524427831 /nfs/dbraw/zinc/42/78/31/524427831.db2.gz FFGAVSQFBATRPM-UHFFFAOYSA-N 1 2 448.489 4.547 40 0 IJABLO O=C(C[NH+]1CCC(c2cccc(Cc3ccc(Cl)cc3)n2)CC1)Nc1nccs1 ZINC000072348916 526730095 /nfs/dbraw/zinc/73/00/95/526730095.db2.gz OOGWCWSCPTZPPR-UHFFFAOYSA-N 1 2 426.973 4.600 40 0 IJABLO Cc1c(Cl)cccc1NC(=O)COC(=O)C[NH+](Cc1ccccc1)Cc1ccccc1 ZINC000408669891 556059405 /nfs/dbraw/zinc/05/94/05/556059405.db2.gz PKZISGFRDNPIKU-UHFFFAOYSA-N 1 2 436.939 4.833 40 0 IJABLO C[C@H](CC(=O)N1CCC[C@H](c2nc(-c3cccs3)cc(C(F)(F)F)n2)C1)n1cc[nH+]c1 ZINC000019455226 556765608 /nfs/dbraw/zinc/76/56/08/556765608.db2.gz DQTZUCQUHHYDDA-CABCVRRESA-N 1 2 449.502 4.778 40 0 IJABLO Cc1noc(C)c1C(=O)N1CCC[C@@H](c2cc(Oc3ccc(N(C)C)cc3)cc(C)[nH+]2)C1 ZINC000019570190 556810089 /nfs/dbraw/zinc/81/00/89/556810089.db2.gz YXBCCIGZYLUNJD-LJQANCHMSA-N 1 2 434.540 4.873 40 0 IJABLO CN(Cc1cccc2ncccc12)C(=O)c1sc2ccccc2c1[C@@H]1C[N@H+](C)CCO1 ZINC000019696712 556853810 /nfs/dbraw/zinc/85/38/10/556853810.db2.gz ZXSGJTWIMQDJDZ-NRFANRHFSA-N 1 2 431.561 4.725 40 0 IJABLO CN(Cc1cccc2ncccc12)C(=O)c1sc2ccccc2c1[C@@H]1C[N@@H+](C)CCO1 ZINC000019696712 556853812 /nfs/dbraw/zinc/85/38/12/556853812.db2.gz ZXSGJTWIMQDJDZ-NRFANRHFSA-N 1 2 431.561 4.725 40 0 IJABLO Cc1cc(-c2ccc(N)[nH+]c2)cc([C@H]2CCCN(C(=O)CCOc3ccccc3C)C2)n1 ZINC000072353709 556927741 /nfs/dbraw/zinc/92/77/41/556927741.db2.gz WVJJFSVROCGJQP-NRFANRHFSA-N 1 2 430.552 4.518 40 0 IJABLO CC(C)c1[nH+]ccn1-c1cccc([C@H]2CCCN(C(=O)Cc3c[nH]c4ccccc34)C2)n1 ZINC000072378902 556956971 /nfs/dbraw/zinc/95/69/71/556956971.db2.gz LUVHBBXQJAVDDJ-IBGZPJMESA-N 1 2 427.552 4.821 40 0 IJABLO CC[C@H](c1ccccc1)[C@](O)(c1cccs1)c1ccc(OCC[NH+]2CCOCC2)cc1 ZINC000024717498 557160689 /nfs/dbraw/zinc/16/06/89/557160689.db2.gz IEZMQMOJSXSXEJ-RSXGOPAZSA-N 1 2 437.605 4.889 40 0 IJABLO O=S(=O)(Cc1ccc(Cl)cc1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000023510867 557316143 /nfs/dbraw/zinc/31/61/43/557316143.db2.gz MCJMAJOWWKXWQS-UHFFFAOYSA-N 1 2 440.996 4.577 40 0 IJABLO C[NH+](C)c1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccco2)cc1 ZINC000223355452 557461876 /nfs/dbraw/zinc/46/18/76/557461876.db2.gz YXLPNMMRZDFQIA-ZEQRLZLVSA-N 1 2 443.576 4.704 40 0 IJABLO O=C(Nc1ccc(OCC[NH+]2CCOCC2)cc1)C1(c2ccc(Cl)cc2)CCCC1 ZINC000225522967 557735303 /nfs/dbraw/zinc/73/53/03/557735303.db2.gz WODQTALDFNJGSZ-UHFFFAOYSA-N 1 2 428.960 4.502 40 0 IJABLO Cc1[nH+]c2ccccc2n1CC(=O)N1CCC[C@H](c2ncc(Cc3ccc(Cl)cc3)o2)C1 ZINC000257242716 568684969 /nfs/dbraw/zinc/68/49/69/568684969.db2.gz IDUUSRGMQLKVJM-IBGZPJMESA-N 1 2 448.954 4.983 40 0 IJABLO CCOc1ccc(COC)cc1C[N@@H+]1CCO[C@@H](c2cccc(Nc3cccc(C)n3)n2)C1 ZINC000257341650 568729167 /nfs/dbraw/zinc/72/91/67/568729167.db2.gz ZLHJOJGTXBDAIL-XMMPIXPASA-N 1 2 448.567 4.647 40 0 IJABLO CCOc1ccc(COC)cc1C[N@H+]1CCO[C@@H](c2cccc(Nc3cccc(C)n3)n2)C1 ZINC000257341650 568729170 /nfs/dbraw/zinc/72/91/70/568729170.db2.gz ZLHJOJGTXBDAIL-XMMPIXPASA-N 1 2 448.567 4.647 40 0 IJABLO CCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1ccccc1C ZINC000261366298 568733815 /nfs/dbraw/zinc/73/38/15/568733815.db2.gz YQWNLPCZZQXWMC-QHCPKHFHSA-O 1 2 435.573 4.641 40 0 IJABLO FC(F)(F)Oc1cccc(-c2cc(NCc3cccc(Cl)c3)nc(NC3CC3)[nH+]2)c1 ZINC000329048330 568810393 /nfs/dbraw/zinc/81/03/93/568810393.db2.gz UJKFZLKAMPSSJF-UHFFFAOYSA-N 1 2 434.849 4.726 40 0 IJABLO CCCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1cccs1 ZINC000261363793 569315733 /nfs/dbraw/zinc/31/57/33/569315733.db2.gz IGPHDYYGUQJYSF-OAQYLSRUSA-O 1 2 441.602 4.784 40 0 IJABLO COc1cccc(C[N@@H+]2CCC[C@@H]2c2nc(C)c3c(n2)N(Cc2ccccc2)C(=O)CC3)c1 ZINC000019742007 569328216 /nfs/dbraw/zinc/32/82/16/569328216.db2.gz DWXDSBZTVJNPBD-XMMPIXPASA-N 1 2 442.563 4.610 40 0 IJABLO COc1cccc(C[N@H+]2CCC[C@@H]2c2nc(C)c3c(n2)N(Cc2ccccc2)C(=O)CC3)c1 ZINC000019742007 569328218 /nfs/dbraw/zinc/32/82/18/569328218.db2.gz DWXDSBZTVJNPBD-XMMPIXPASA-N 1 2 442.563 4.610 40 0 IJABLO COc1ccc(C[N@@H+]2CCCC[C@H]2c2ncc(C(=O)Nc3ccccc3OC)c(C)n2)cc1 ZINC000019755673 569328599 /nfs/dbraw/zinc/32/85/99/569328599.db2.gz XWJYHHDGPKMJGB-QHCPKHFHSA-N 1 2 446.551 4.782 40 0 IJABLO COc1ccc(C[N@H+]2CCCC[C@H]2c2ncc(C(=O)Nc3ccccc3OC)c(C)n2)cc1 ZINC000019755673 569328600 /nfs/dbraw/zinc/32/86/00/569328600.db2.gz XWJYHHDGPKMJGB-QHCPKHFHSA-N 1 2 446.551 4.782 40 0 IJABLO Cc1nc2n(n1)C(=O)C([C@@H](c1ccc(Br)cc1)[NH+]1C[C@@H](C)C[C@H](C)C1)S2 ZINC000034871151 555519330 /nfs/dbraw/zinc/51/93/30/555519330.db2.gz BFGPWIUEHZHZRY-MQIPJXDCSA-N 1 2 435.391 4.635 40 0 IJABLO C[C@@]1(O)CC[N@H+](Cc2ccccc2Cl)[C@@H](c2cccs2)[C@@H]1NC(=O)C1CCCC1 ZINC000514289588 556623896 /nfs/dbraw/zinc/62/38/96/556623896.db2.gz LUWZPVOENTUYIW-QNWVGRARSA-N 1 2 433.017 4.775 40 0 biogenic,in-vitro IJABLO C[C@@]1(O)CC[N@@H+](Cc2ccccc2Cl)[C@@H](c2cccs2)[C@@H]1NC(=O)C1CCCC1 ZINC000514289588 556623898 /nfs/dbraw/zinc/62/38/98/556623898.db2.gz LUWZPVOENTUYIW-QNWVGRARSA-N 1 2 433.017 4.775 40 0 biogenic,in-vitro IJABLO C[C@@H](CC(=O)N1CCC[C@H](c2nc(-c3cccs3)cc(C(F)(F)F)n2)C1)n1cc[nH+]c1 ZINC000019455224 556765439 /nfs/dbraw/zinc/76/54/39/556765439.db2.gz DQTZUCQUHHYDDA-GJZGRUSLSA-N 1 2 449.502 4.778 40 0 IJABLO CCc1cccc(C)c1NC(=O)C[NH+]1CCN(c2nc(-c3ccc(F)cc3)cs2)CC1 ZINC000001337116 556776623 /nfs/dbraw/zinc/77/66/23/556776623.db2.gz LARKMFFTDJBWCD-UHFFFAOYSA-N 1 2 438.572 4.581 40 0 IJABLO CCc1cc(C(F)(F)F)n2nc([C@H]3CCC[N@@H+]3Cc3cc(COC)ccc3OC)cc2n1 ZINC000019522336 556779703 /nfs/dbraw/zinc/77/97/03/556779703.db2.gz KKKXTQMPTYTQJT-LJQANCHMSA-N 1 2 448.489 4.803 40 0 IJABLO CCc1cc(C(F)(F)F)n2nc([C@H]3CCC[N@H+]3Cc3cc(COC)ccc3OC)cc2n1 ZINC000019522336 556779706 /nfs/dbraw/zinc/77/97/06/556779706.db2.gz KKKXTQMPTYTQJT-LJQANCHMSA-N 1 2 448.489 4.803 40 0 IJABLO CN(C)C(=O)c1sc2ccccc2c1[C@@H]1C[N@H+](Cc2cn(C)c3ccccc23)CCO1 ZINC000019697590 556855001 /nfs/dbraw/zinc/85/50/01/556855001.db2.gz JUGHEIMBHXNKDV-NRFANRHFSA-N 1 2 433.577 4.668 40 0 IJABLO CN(C)C(=O)c1sc2ccccc2c1[C@@H]1C[N@@H+](Cc2cn(C)c3ccccc23)CCO1 ZINC000019697590 556855004 /nfs/dbraw/zinc/85/50/04/556855004.db2.gz JUGHEIMBHXNKDV-NRFANRHFSA-N 1 2 433.577 4.668 40 0 IJABLO CC(C)NC(=O)c1sc2ccccc2c1[C@H]1C[N@H+](Cc2c[nH]nc2C(C)(C)C)CCO1 ZINC000019697605 556855161 /nfs/dbraw/zinc/85/51/61/556855161.db2.gz PNNYNRVTUROYIB-GOSISDBHSA-N 1 2 440.613 4.634 40 0 IJABLO CC(C)NC(=O)c1sc2ccccc2c1[C@H]1C[N@@H+](Cc2c[nH]nc2C(C)(C)C)CCO1 ZINC000019697605 556855163 /nfs/dbraw/zinc/85/51/63/556855163.db2.gz PNNYNRVTUROYIB-GOSISDBHSA-N 1 2 440.613 4.634 40 0 IJABLO COc1ccc(C[N@@H+]2CCCC[C@H]2c2ncc(C(=O)NCc3ccc(F)cc3)c(C)n2)cc1 ZINC000019764738 556909205 /nfs/dbraw/zinc/90/92/05/556909205.db2.gz QTBCZDQPCHUHRK-DEOSSOPVSA-N 1 2 448.542 4.590 40 0 IJABLO COc1ccc(C[N@H+]2CCCC[C@H]2c2ncc(C(=O)NCc3ccc(F)cc3)c(C)n2)cc1 ZINC000019764738 556909209 /nfs/dbraw/zinc/90/92/09/556909209.db2.gz QTBCZDQPCHUHRK-DEOSSOPVSA-N 1 2 448.542 4.590 40 0 IJABLO Cc1ccc[nH+]c1Nc1ccc([C@@H]2CCCN(C(=O)Cc3c[nH]c4ccccc34)C2)nc1 ZINC000072353324 556926347 /nfs/dbraw/zinc/92/63/47/556926347.db2.gz VBDPPJPDLUBNDK-LJQANCHMSA-N 1 2 425.536 4.959 40 0 IJABLO Cc1nc([C@@H]2CCC[N@@H+]2Cc2ccc(O)cc2)nc2c1CCC(=O)N2CC1CCCCC1 ZINC000072378163 556956936 /nfs/dbraw/zinc/95/69/36/556956936.db2.gz SBMARNSEKXOQKN-QHCPKHFHSA-N 1 2 434.584 4.687 40 0 IJABLO Cc1nc([C@@H]2CCC[N@H+]2Cc2ccc(O)cc2)nc2c1CCC(=O)N2CC1CCCCC1 ZINC000072378163 556956940 /nfs/dbraw/zinc/95/69/40/556956940.db2.gz SBMARNSEKXOQKN-QHCPKHFHSA-N 1 2 434.584 4.687 40 0 IJABLO Fc1ccc(-c2cnc3c(c2)[C@H]([NH+]2CCCC2)n2nc(-c4ccncc4)nc2S3)cc1 ZINC000072396315 556969264 /nfs/dbraw/zinc/96/92/64/556969264.db2.gz PJKWOALRTWQSBW-JOCHJYFZSA-N 1 2 430.512 4.649 40 0 IJABLO Cc1ccc[nH+]c1Nc1ccc([C@@H]2CN(C(=O)CCc3c[nH]c4ccccc34)CCO2)nc1 ZINC000585260851 557193622 /nfs/dbraw/zinc/19/36/22/557193622.db2.gz RHZYSGJRNTUQBY-DEOSSOPVSA-N 1 2 441.535 4.543 40 0 IJABLO CC(C)c1ccc(OC[C@H](O)C[NH+]2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000026781386 557248537 /nfs/dbraw/zinc/24/85/37/557248537.db2.gz GRXJTADCJJQQRC-HHHXNRCGSA-N 1 2 444.619 4.957 40 0 IJABLO CC(C)Oc1cccc(C[NH2+][C@@H](c2cc(=O)n3[nH]c(C4CCOCC4)cc3n2)C(C)C)c1 ZINC000100730064 557272497 /nfs/dbraw/zinc/27/24/97/557272497.db2.gz NYAAPSFHMDVTHL-RUZDIDTESA-N 1 2 438.572 4.603 40 0 IJABLO O=C(Oc1ccc2ccccc2c1C[NH+]1CCOCC1)c1ccc(Br)cc1 ZINC000013475829 557322222 /nfs/dbraw/zinc/32/22/22/557322222.db2.gz REVCLJKONMMUEU-UHFFFAOYSA-N 1 2 426.310 4.654 40 0 IJABLO CC[C@@H](c1nnnn1C(C)(C)C)[N@H+](Cc1ccccc1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000013494413 557325583 /nfs/dbraw/zinc/32/55/83/557325583.db2.gz USJTWIMLLPRUJI-QHCPKHFHSA-N 1 2 444.583 4.732 40 0 IJABLO CC[C@@H](c1nnnn1C(C)(C)C)[N@@H+](Cc1ccccc1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000013494413 557325586 /nfs/dbraw/zinc/32/55/86/557325586.db2.gz USJTWIMLLPRUJI-QHCPKHFHSA-N 1 2 444.583 4.732 40 0 IJABLO COc1ccc(Cn2nnnc2[C@H](c2cccc(C(F)(F)F)c2)[NH+]2CCC(C)CC2)cc1 ZINC000013561744 557352331 /nfs/dbraw/zinc/35/23/31/557352331.db2.gz KBTZEFZXABBRPD-NRFANRHFSA-N 1 2 445.489 4.570 40 0 IJABLO COc1ccc(C[N@@H+](Cc2coc3ccc(Cl)cc3c2=O)C[C@H]2CCCO2)c(OC)c1 ZINC000013994100 557401007 /nfs/dbraw/zinc/40/10/07/557401007.db2.gz OVFYFMXZMMYPAD-HXUWFJFHSA-N 1 2 443.927 4.645 40 0 IJABLO COc1ccc(C[N@H+](Cc2coc3ccc(Cl)cc3c2=O)C[C@H]2CCCO2)c(OC)c1 ZINC000013994100 557401010 /nfs/dbraw/zinc/40/10/10/557401010.db2.gz OVFYFMXZMMYPAD-HXUWFJFHSA-N 1 2 443.927 4.645 40 0 IJABLO CCOc1ccc(C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)cc1COCC(C)C ZINC000224743285 557646903 /nfs/dbraw/zinc/64/69/03/557646903.db2.gz ZQCTUKWMNJTTDO-DHZHZOJOSA-N 1 2 436.596 4.729 40 0 IJABLO Cc1cccc2[nH]c(C(=O)N3CCO[C@@H](c4ccc(Nc5[nH+]cccc5C)cn4)C3)cc21 ZINC000257219291 568674137 /nfs/dbraw/zinc/67/41/37/568674137.db2.gz DGIDBUCNWGVLFT-HSZRJFAPSA-N 1 2 427.508 4.532 40 0 IJABLO Cc1csc(Nc2cccc([C@@H]3C[N@H+](Cc4cn(C)c5ccc(F)cc45)CCO3)n2)n1 ZINC000257252674 568689746 /nfs/dbraw/zinc/68/97/46/568689746.db2.gz JVRIVVIHLJCGGG-NRFANRHFSA-N 1 2 437.544 4.794 40 0 IJABLO Cc1csc(Nc2cccc([C@@H]3C[N@@H+](Cc4cn(C)c5ccc(F)cc45)CCO3)n2)n1 ZINC000257252674 568689748 /nfs/dbraw/zinc/68/97/48/568689748.db2.gz JVRIVVIHLJCGGG-NRFANRHFSA-N 1 2 437.544 4.794 40 0 IJABLO C/C(=C\c1ccccc1)C[N@@H+]1CCO[C@H](c2cc(CCOc3ccc(F)cc3)n(C)n2)C1 ZINC000257293889 568708423 /nfs/dbraw/zinc/70/84/23/568708423.db2.gz QRPRTUUCSHECCN-WFTVZMDTSA-N 1 2 435.543 4.658 40 0 IJABLO C/C(=C\c1ccccc1)C[N@H+]1CCO[C@H](c2cc(CCOc3ccc(F)cc3)n(C)n2)C1 ZINC000257293889 568708427 /nfs/dbraw/zinc/70/84/27/568708427.db2.gz QRPRTUUCSHECCN-WFTVZMDTSA-N 1 2 435.543 4.658 40 0 IJABLO CCCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1ccc(C)o1 ZINC000261365652 568733918 /nfs/dbraw/zinc/73/39/18/568733918.db2.gz UKQBSMPBYMDPGJ-QFIPXVFZSA-O 1 2 439.561 4.624 40 0 IJABLO CNc1nc(Nc2cccc(C(F)(F)F)c2C)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000328969957 568807897 /nfs/dbraw/zinc/80/78/97/568807897.db2.gz DHHPUPDJPHXIKF-UHFFFAOYSA-N 1 2 442.363 4.999 40 0 IJABLO CNc1nc(Nc2ccc3sc(C)nc3c2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000329008101 568809041 /nfs/dbraw/zinc/80/90/41/568809041.db2.gz LPANQNKMNFWUHR-UHFFFAOYSA-N 1 2 431.443 4.589 40 0 IJABLO CCn1cc(C[N@@H+]2CCO[C@@H](c3ccc(Cc4cccc(C(F)(F)F)c4)cn3)C2)c(C)n1 ZINC000019692367 569227939 /nfs/dbraw/zinc/22/79/39/569227939.db2.gz ULZIKFKODCCBFS-HSZRJFAPSA-N 1 2 444.501 4.790 40 0 IJABLO CCn1cc(C[N@H+]2CCO[C@@H](c3ccc(Cc4cccc(C(F)(F)F)c4)cn3)C2)c(C)n1 ZINC000019692367 569227940 /nfs/dbraw/zinc/22/79/40/569227940.db2.gz ULZIKFKODCCBFS-HSZRJFAPSA-N 1 2 444.501 4.790 40 0 IJABLO COc1ccc2c(c1)c(C[N@@H+]1CCO[C@@H](c3ccc(-c4cncnc4)cn3)C1)cn2C(C)C ZINC000019693632 569229053 /nfs/dbraw/zinc/22/90/53/569229053.db2.gz JALASZIHXZDMPZ-AREMUKBSSA-N 1 2 443.551 4.656 40 0 IJABLO COc1ccc2c(c1)c(C[N@H+]1CCO[C@@H](c3ccc(-c4cncnc4)cn3)C1)cn2C(C)C ZINC000019693632 569229054 /nfs/dbraw/zinc/22/90/54/569229054.db2.gz JALASZIHXZDMPZ-AREMUKBSSA-N 1 2 443.551 4.656 40 0 IJABLO O=c1[nH]c(SCc2ccccc2Cl)n[n+]2c1-c1ccccc1N[C@H]2c1ccc(O)cc1 ZINC000261364332 569315759 /nfs/dbraw/zinc/31/57/59/569315759.db2.gz KUUYRHJBESHIEE-OAQYLSRUSA-O 1 2 449.943 4.760 40 0 IJABLO CCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1cccc(Cl)c1 ZINC000261365284 569315909 /nfs/dbraw/zinc/31/59/09/569315909.db2.gz RCIVXEOQULSKQX-OAQYLSRUSA-O 1 2 441.964 4.596 40 0 IJABLO COc1ccc(C[N@@H+]2CCCC[C@@H]2c2ncc(C(=O)Nc3ccccc3)c(C)n2)c(OC)c1 ZINC000019764802 569329065 /nfs/dbraw/zinc/32/90/65/569329065.db2.gz UYXBFNUZYLBQII-HSZRJFAPSA-N 1 2 446.551 4.782 40 0 IJABLO COc1ccc(C[N@H+]2CCCC[C@@H]2c2ncc(C(=O)Nc3ccccc3)c(C)n2)c(OC)c1 ZINC000019764802 569329066 /nfs/dbraw/zinc/32/90/66/569329066.db2.gz UYXBFNUZYLBQII-HSZRJFAPSA-N 1 2 446.551 4.782 40 0 IJABLO COc1ccc(C[N@@H+]2CCCC[C@H]2c2ncc(C(=O)Nc3ccccc3)c(C)n2)c(OC)c1 ZINC000019764804 569329127 /nfs/dbraw/zinc/32/91/27/569329127.db2.gz UYXBFNUZYLBQII-QHCPKHFHSA-N 1 2 446.551 4.782 40 0 IJABLO COc1ccc(C[N@H+]2CCCC[C@H]2c2ncc(C(=O)Nc3ccccc3)c(C)n2)c(OC)c1 ZINC000019764804 569329128 /nfs/dbraw/zinc/32/91/28/569329128.db2.gz UYXBFNUZYLBQII-QHCPKHFHSA-N 1 2 446.551 4.782 40 0 IJABLO Cc1c(Br)cccc1Nc1cc(-c2ccccc2)[nH+]c(N[C@H](CO)C(C)C)n1 ZINC000328965213 569583048 /nfs/dbraw/zinc/58/30/48/569583048.db2.gz CALVKQKDVADXDA-HXUWFJFHSA-N 1 2 441.373 5.387 40 0 IJABLO