smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(CN2C(=O)/C(=C/c3c(=O)n4cc(C)ccc4nc3N3CC[NH+](C)CC3)SC2=S)cc1 ZINC000001481307 551682357 /nfs/dbraw/zinc/68/23/57/551682357.db2.gz JCPLUHLQRKLKLP-STZFKDTASA-N 1 1 521.668 3.165 50 10 KGCAMO Cc1ccc2nc(N3CC[NH+](C)CC3)c(/C=C3\SC(=S)N(Cc4ccc(F)cc4)C3=O)c(=O)n2c1 ZINC000001481310 551682284 /nfs/dbraw/zinc/68/22/84/551682284.db2.gz SZSJKKUVPBMSLQ-MOSHPQCFSA-N 1 1 509.632 3.295 50 10 KGCAMO Cc1ccc2nc(N3CC[NH+](CCO)CC3)c(/C=C3\SC(=S)N([C@@H](C)c4ccccc4)C3=O)c(=O)n2c1 ZINC000001481352 551682227 /nfs/dbraw/zinc/68/22/27/551682227.db2.gz KOIQUHIEEPCOIS-ODENVGOISA-N 1 1 535.695 3.080 50 10 KGCAMO Cc1ccc2nc(N3CC[NH+](CCO)CC3)c(/C=C3\SC(=S)N([C@H](C)c4ccccc4)C3=O)c(=O)n2c1 ZINC000001481354 551682686 /nfs/dbraw/zinc/68/26/86/551682686.db2.gz KOIQUHIEEPCOIS-OSEFQUDUSA-N 1 1 535.695 3.080 50 10 KGCAMO COc1ccc(CCN2C(=O)/C(=C/c3c(=O)n4cccc(C)c4nc3N3CC[NH+](C)CC3)SC2=S)cc1 ZINC000001482216 551682589 /nfs/dbraw/zinc/68/25/89/551682589.db2.gz DPGVBLGSRPFFES-XLNRJJMWSA-N 1 1 535.695 3.207 50 10 KGCAMO Cc1cccn2c(=O)c(/C=C3\SC(=S)N(Cc4ccc(F)cc4)C3=O)c(N3CC[NH+](C)CC3)nc12 ZINC000002326727 552095418 /nfs/dbraw/zinc/09/54/18/552095418.db2.gz YPXMAIVHERFVSE-ZHZULCJRSA-N 1 1 509.632 3.295 50 10 KGCAMO Cc1ccc(CN2C(=O)/C(=C/c3c(=O)n4cccc(C)c4nc3N3CC[NH+](C)CC3)SC2=S)cc1 ZINC000002337532 552097307 /nfs/dbraw/zinc/09/73/07/552097307.db2.gz FCPGJOKIHPXTQP-QNGOZBTKSA-N 1 1 505.669 3.465 50 10 KGCAMO Cc1cccn2c(=O)c(/C=C3\SC(=S)N([C@@H](C)c4ccccc4)C3=O)c(N3CC[NH+](CCO)CC3)nc12 ZINC000002346285 552098853 /nfs/dbraw/zinc/09/88/53/552098853.db2.gz FIPNOCXUXRPFGK-WDUNQMNWSA-N 1 1 535.695 3.080 50 10 KGCAMO Cc1ccc2nc(N3CC[NH+](C)CC3)c(/C=C3\SC(=S)N(CCc4ccccc4)C3=O)c(=O)n2c1 ZINC000002351846 552099924 /nfs/dbraw/zinc/09/99/24/552099924.db2.gz AFLICVWTINDYIC-PGMHBOJBSA-N 1 1 505.669 3.199 50 10 KGCAMO Cc1ccc(CN2C(=O)/C(=C/c3c(=O)n4cc(C)ccc4nc3N3CC[NH+](C)CC3)SC2=S)cc1 ZINC000002357944 552101590 /nfs/dbraw/zinc/10/15/90/552101590.db2.gz RVQADKROSPBUFZ-STZFKDTASA-N 1 1 505.669 3.465 50 10 KGCAMO COc1ccc(CN2C(=O)/C(=C/c3c(=O)n4cccc(C)c4nc3N3CC[NH+](C)CC3)SC2=S)cc1 ZINC000002360712 552102531 /nfs/dbraw/zinc/10/25/31/552102531.db2.gz ZHAVWVJRIDUCEA-QNGOZBTKSA-N 1 1 521.668 3.165 50 10 KGCAMO Cc1cccn2c(=O)c(/C=C3\SC(=S)N(Cc4ccc5c(c4)OCO5)C3=O)c(NCCC[NH+]3CCOCC3)nc12 ZINC000002520558 552127131 /nfs/dbraw/zinc/12/71/31/552127131.db2.gz VNQZFDXPWLCCCW-HAHDFKILSA-N 1 1 579.704 3.267 50 10 KGCAMO C[NH+]1CCN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(CCCc3ccccc3)C2=O)CC1 ZINC000008827827 553157024 /nfs/dbraw/zinc/15/70/24/553157024.db2.gz OYVNLTPELPFRMT-UZYVYHOESA-N 1 1 505.669 3.280 50 10 KGCAMO CCOc1ccc(N2C(=O)C(=CNc3ccc(C(=O)OCC[NH+](CC)CC)cc3)C(=O)NC2=S)cc1 ZINC000009355058 553246324 /nfs/dbraw/zinc/24/63/24/553246324.db2.gz ICWTXCRJDPHLMH-OQKWZONESA-N 1 1 510.616 3.328 50 10 KGCAMO O=C1/C(=C/c2c(=O)n3ccccc3nc2NCCC[NH+]2CCOCC2)SC(=S)N1C1CCCCC1 ZINC000009428048 553260199 /nfs/dbraw/zinc/26/01/99/553260199.db2.gz MADZVPDLFYXCAQ-JZJYNLBNSA-N 1 1 513.689 3.363 50 10 KGCAMO CC[N@@H+](CCO)CCNc1cc(N2CCN(C(=O)c3ccco3)CC2)c2noc3c2c1C(=O)c1ccccc1-3 ZINC000009641265 553292994 /nfs/dbraw/zinc/29/29/94/553292994.db2.gz XRSWIXIQGUPWKE-UHFFFAOYSA-N 1 1 529.597 3.321 50 10 KGCAMO O=C(CCCN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S)NCCC[NH+]1CCOCC1 ZINC000012032376 553350257 /nfs/dbraw/zinc/35/02/57/553350257.db2.gz WLHFRJZVUFSBNH-SDXDJHTJSA-N 1 1 512.495 3.269 50 10 KGCAMO Cc1cccn2c(=O)c(/C=C3\SC(=S)N(Cc4ccco4)C3=O)c(NCCC[NH+]3CCOCC3)nc12 ZINC000013598256 553477429 /nfs/dbraw/zinc/47/74/29/553477429.db2.gz QKJQZZAIWXPOAK-HKWRFOASSA-N 1 1 525.656 3.132 50 10 KGCAMO COc1ccc2c(c1)[C@]1(C(=O)N2C)[N@@H+](C)C[C@@H](c2ccncc2)[C@@]12SC(=S)N(Cc1ccco1)C2=O ZINC000013625813 553478291 /nfs/dbraw/zinc/47/82/91/553478291.db2.gz OPFBKANLQKPPOB-LZYPDUGYSA-N 1 1 520.636 3.383 50 10 KGCAMO COc1ccc2c(c1)[C@]1(C(=O)N2C)[N@H+](C)C[C@@H](c2ccncc2)[C@@]12SC(=S)N(Cc1ccco1)C2=O ZINC000013625813 553478289 /nfs/dbraw/zinc/47/82/89/553478289.db2.gz OPFBKANLQKPPOB-LZYPDUGYSA-N 1 1 520.636 3.383 50 10 KGCAMO COc1ccc2c(c1)[C@]1(C(=O)N2C)[N@@H+](C)C[C@H](c2ccncc2)[C@@]12SC(=S)N(Cc1ccco1)C2=O ZINC000013625816 553478383 /nfs/dbraw/zinc/47/83/83/553478383.db2.gz OPFBKANLQKPPOB-VANUSSGQSA-N 1 1 520.636 3.383 50 10 KGCAMO COc1ccc2c(c1)[C@]1(C(=O)N2C)[N@H+](C)C[C@H](c2ccncc2)[C@@]12SC(=S)N(Cc1ccco1)C2=O ZINC000013625816 553478380 /nfs/dbraw/zinc/47/83/80/553478380.db2.gz OPFBKANLQKPPOB-VANUSSGQSA-N 1 1 520.636 3.383 50 10 KGCAMO COc1ccc2c(c1)[C@]1(C(=O)N2C)[N@@H+](C)C[C@@H](c2cccnc2)[C@@]12SC(=S)N(Cc1ccco1)C2=O ZINC000013626311 553478338 /nfs/dbraw/zinc/47/83/38/553478338.db2.gz APKNBAPUWCMAJD-LZYPDUGYSA-N 1 1 520.636 3.383 50 10 KGCAMO COc1ccc2c(c1)[C@]1(C(=O)N2C)[N@H+](C)C[C@@H](c2cccnc2)[C@@]12SC(=S)N(Cc1ccco1)C2=O ZINC000013626311 553478336 /nfs/dbraw/zinc/47/83/36/553478336.db2.gz APKNBAPUWCMAJD-LZYPDUGYSA-N 1 1 520.636 3.383 50 10 KGCAMO COc1ccc2c(c1)[C@]1(C(=O)N2C)[N@@H+](C)C[C@H](c2cccnc2)[C@@]12SC(=S)N(Cc1ccco1)C2=O ZINC000013626314 553478359 /nfs/dbraw/zinc/47/83/59/553478359.db2.gz APKNBAPUWCMAJD-VANUSSGQSA-N 1 1 520.636 3.383 50 10 KGCAMO COc1ccc2c(c1)[C@]1(C(=O)N2C)[N@H+](C)C[C@H](c2cccnc2)[C@@]12SC(=S)N(Cc1ccco1)C2=O ZINC000013626314 553478356 /nfs/dbraw/zinc/47/83/56/553478356.db2.gz APKNBAPUWCMAJD-VANUSSGQSA-N 1 1 520.636 3.383 50 10 KGCAMO Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CCc4ccccc4)C3=O)c(N3CC[NH+](C)CC3)nc12 ZINC000013766165 553488904 /nfs/dbraw/zinc/48/89/04/553488904.db2.gz IZVONCKANYUWQM-FXBPSFAMSA-N 1 1 505.669 3.199 50 10 KGCAMO CCCCN1C(=O)/C(=C/c2c(NCCC[NH+]3CCOCC3)nc3c(C)cccn3c2=O)SC1=S ZINC000015229547 553529699 /nfs/dbraw/zinc/52/96/99/553529699.db2.gz JBZVPKMYPZMIGM-MNDPQUGUSA-N 1 1 501.678 3.138 50 10 KGCAMO CC[C@@H](C)N1C(=O)/C(=C/c2c(NCCC[NH+]3CCOCC3)nc3c(C)cccn3c2=O)SC1=S ZINC000016701089 553574783 /nfs/dbraw/zinc/57/47/83/553574783.db2.gz CIVSOJIIYMUIKW-JFPYRBRCSA-N 1 1 501.678 3.137 50 10 KGCAMO CC[C@H](C)N1C(=O)/C(=C/c2c(NCCC[NH+]3CCOCC3)nc3c(C)cccn3c2=O)SC1=S ZINC000016701092 553574752 /nfs/dbraw/zinc/57/47/52/553574752.db2.gz CIVSOJIIYMUIKW-STZPCZCHSA-N 1 1 501.678 3.137 50 10 KGCAMO CC[C@@H](C)N1C(=O)/C(=C/c2c(NCCC[NH+]3CCOCC3)nc3ccc(C)cn3c2=O)SC1=S ZINC000016750908 553580647 /nfs/dbraw/zinc/58/06/47/553580647.db2.gz MSXIFRCOKYQEKV-SQFNAUOLSA-N 1 1 501.678 3.137 50 10 KGCAMO CC[C@H](C)N1C(=O)/C(=C/c2c(NCCC[NH+]3CCOCC3)nc3ccc(C)cn3c2=O)SC1=S ZINC000016750911 553580616 /nfs/dbraw/zinc/58/06/16/553580616.db2.gz MSXIFRCOKYQEKV-FJSNCCPHSA-N 1 1 501.678 3.137 50 10 KGCAMO O=C1/C(=C/c2c(=O)n3ccccc3nc2NCCC[NH+]2CCOCC2)SC(=S)N1Cc1ccccc1 ZINC000020029539 553664085 /nfs/dbraw/zinc/66/40/85/553664085.db2.gz XXINVMBFJAVTQR-FXBPSFAMSA-N 1 1 521.668 3.230 50 10 KGCAMO COc1ccc(CNC(=O)C(=O)N[C@@H](C)[C@H](c2cccs2)[NH+]2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000020289350 553634732 /nfs/dbraw/zinc/63/47/32/553634732.db2.gz MYQKETBVLQLGKX-RXFWQSSRSA-N 1 1 522.671 3.450 50 10 KGCAMO COc1ccc(CNC(=O)C(=O)N[C@H](C)[C@H](c2cccs2)[NH+]2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000020289354 553634660 /nfs/dbraw/zinc/63/46/60/553634660.db2.gz MYQKETBVLQLGKX-FQRUVTKNSA-N 1 1 522.671 3.450 50 10 KGCAMO COc1ccc(CNC(=O)C(=O)N[C@@H](C)[C@@H](c2cccs2)[NH+]2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000020289357 553634726 /nfs/dbraw/zinc/63/47/26/553634726.db2.gz MYQKETBVLQLGKX-FNZWTVRRSA-N 1 1 522.671 3.450 50 10 KGCAMO COc1ccc(CNC(=O)C(=O)N[C@H](C)[C@@H](c2cccs2)[NH+]2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000020289362 553634603 /nfs/dbraw/zinc/63/46/03/553634603.db2.gz MYQKETBVLQLGKX-IBVKSMDESA-N 1 1 522.671 3.450 50 10 KGCAMO COc1ccc(N2CC[NH+]([C@H](c3cccs3)[C@@H](C)NC(=O)C(=O)NCc3ccccc3OC)CC2)cc1 ZINC000020289405 553634742 /nfs/dbraw/zinc/63/47/42/553634742.db2.gz HJXORNLTGJUSBR-IBVKSMDESA-N 1 1 522.671 3.450 50 10 KGCAMO COc1ccc(N2CC[NH+]([C@@H](c3cccs3)[C@@H](C)NC(=O)C(=O)NCc3ccccc3OC)CC2)cc1 ZINC000020289409 553634631 /nfs/dbraw/zinc/63/46/31/553634631.db2.gz HJXORNLTGJUSBR-FQRUVTKNSA-N 1 1 522.671 3.450 50 10 KGCAMO COc1ccc(N2CC[NH+]([C@H](c3cccs3)[C@H](C)NC(=O)C(=O)NCc3ccccc3OC)CC2)cc1 ZINC000020289413 553634785 /nfs/dbraw/zinc/63/47/85/553634785.db2.gz HJXORNLTGJUSBR-FNZWTVRRSA-N 1 1 522.671 3.450 50 10 KGCAMO COc1ccc(N2CC[NH+]([C@@H](c3cccs3)[C@H](C)NC(=O)C(=O)NCc3ccccc3OC)CC2)cc1 ZINC000020289416 553634714 /nfs/dbraw/zinc/63/47/14/553634714.db2.gz HJXORNLTGJUSBR-RXFWQSSRSA-N 1 1 522.671 3.450 50 10 KGCAMO Cc1cccn2c(=O)c(/C=C3/SC(=S)N(CCc4ccccc4)C3=O)c(N3CC[NH+](C)CC3)nc12 ZINC000025760186 571360678 /nfs/dbraw/zinc/36/06/78/571360678.db2.gz IZVONCKANYUWQM-HEHNFIMWSA-N 1 1 505.669 3.199 50 10 KGCAMO COc1ccc(N2CC[NH+]([C@H](c3cccs3)[C@@H](C)NC(=O)C(=O)NCc3ccc4c(c3)OCO4)CC2)cc1 ZINC000033356479 553941788 /nfs/dbraw/zinc/94/17/88/553941788.db2.gz QEIKSQFMJIFCMS-BCHFMIIMSA-N 1 1 536.654 3.170 50 10 KGCAMO COc1ccc(N2CC[NH+]([C@@H](c3cccs3)[C@@H](C)NC(=O)C(=O)NCc3ccc4c(c3)OCO4)CC2)cc1 ZINC000033356482 553942089 /nfs/dbraw/zinc/94/20/89/553942089.db2.gz QEIKSQFMJIFCMS-NIYFSFCBSA-N 1 1 536.654 3.170 50 10 KGCAMO COc1ccc(N2CC[NH+]([C@H](c3cccs3)[C@H](C)NC(=O)C(=O)NCc3ccc4c(c3)OCO4)CC2)cc1 ZINC000033356484 553942093 /nfs/dbraw/zinc/94/20/93/553942093.db2.gz QEIKSQFMJIFCMS-SIBVEZHUSA-N 1 1 536.654 3.170 50 10 KGCAMO COc1ccc(N2CC[NH+]([C@@H](c3cccs3)[C@H](C)NC(=O)C(=O)NCc3ccc4c(c3)OCO4)CC2)cc1 ZINC000033356486 553942031 /nfs/dbraw/zinc/94/20/31/553942031.db2.gz QEIKSQFMJIFCMS-AFMDSPMNSA-N 1 1 536.654 3.170 50 10 KGCAMO Cc1ccc(CN2C(=O)/C(=C\c3c(=O)n4cccc(C)c4nc3N3CC[NH+](C)CC3)SC2=S)cc1 ZINC000033361427 553957379 /nfs/dbraw/zinc/95/73/79/553957379.db2.gz FCPGJOKIHPXTQP-RCCKNPSSSA-N 1 1 505.669 3.465 50 10 KGCAMO CCCCN1C(=O)/C(=C\c2c(NCCC[NH+]3CCOCC3)nc3c(C)cccn3c2=O)SC1=S ZINC000033775140 553972958 /nfs/dbraw/zinc/97/29/58/553972958.db2.gz JBZVPKMYPZMIGM-KNTRCKAVSA-N 1 1 501.678 3.138 50 10 KGCAMO CC(C)[N@H+]1CC[C@H](C[NH2+]Cc2cc(I)cc(I)c2[O-])C1 ZINC000048277677 554321379 /nfs/dbraw/zinc/32/13/79/554321379.db2.gz TXDBJGFDQCZZEZ-LLVKDONJSA-N 1 1 500.162 3.421 50 10 KGCAMO CC(C)[N@H+]1CC[C@@H](C[NH2+]Cc2cc(I)cc(I)c2[O-])C1 ZINC000048277679 554321467 /nfs/dbraw/zinc/32/14/67/554321467.db2.gz TXDBJGFDQCZZEZ-NSHDSACASA-N 1 1 500.162 3.421 50 10 KGCAMO CCC[N@H+]1CC[C@H](C[NH2+]Cc2cc(I)cc(I)c2[O-])C1 ZINC000048311421 554321746 /nfs/dbraw/zinc/32/17/46/554321746.db2.gz XEZFUGYRFMKRIB-LLVKDONJSA-N 1 1 500.162 3.423 50 10 KGCAMO CCC[N@H+]1CC[C@@H](C[NH2+]Cc2cc(I)cc(I)c2[O-])C1 ZINC000048311422 554321774 /nfs/dbraw/zinc/32/17/74/554321774.db2.gz XEZFUGYRFMKRIB-NSHDSACASA-N 1 1 500.162 3.423 50 10 KGCAMO COc1ccc(N2CCN3c4ccc(C(F)(F)F)cc4C[C@H](C(=O)NCCC[NH+]4CCOCC4)[C@@H]3C2)cc1 ZINC000096457183 553754542 /nfs/dbraw/zinc/75/45/42/553754542.db2.gz PWWRQMLWJFDFQH-AHWVRZQESA-N 1 1 532.607 3.420 50 10 KGCAMO COc1ccc(CN2C(=O)/C(=C/c3c(NCCC[NH+]4CCOCC4)nc4ccccn4c3=O)SC2=S)cc1 ZINC000097946380 553779014 /nfs/dbraw/zinc/77/90/14/553779014.db2.gz ARSSGMYXYYFOFL-XLNRJJMWSA-N 1 1 551.694 3.239 50 10 KGCAMO CN(CCCC(=O)N1CC[NH+](Cc2ccccc2)CC1)S(=O)(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000097993328 554031261 /nfs/dbraw/zinc/03/12/61/554031261.db2.gz GXFFAVVSTWITDG-UHFFFAOYSA-N 1 1 545.661 3.207 50 10 KGCAMO Cc1ccc2nc(NCCC[NH+]3CCOCC3)c(/C=C3\SC(=S)N(Cc4ccc5c(c4)OCO5)C3=O)c(=O)n2c1 ZINC000100763798 554469361 /nfs/dbraw/zinc/46/93/61/554469361.db2.gz FFJCMJJEGGBNQB-UCQKPKSFSA-N 1 1 579.704 3.267 50 10 KGCAMO Cc1cccn2c(=O)c(/C=C3\SC(=S)N([C@H](C)c4ccccc4)C3=O)c(N3CC[NH+](CCO)CC3)nc12 ZINC000100770350 554470967 /nfs/dbraw/zinc/47/09/67/554470967.db2.gz FIPNOCXUXRPFGK-YQPBSLOJSA-N 1 1 535.695 3.080 50 10 KGCAMO O=C1/C(=C/c2c(=O)n3ccccc3nc2NCCC[NH+]2CCOCC2)SC(=S)N1CCc1ccccc1 ZINC000100774618 554471866 /nfs/dbraw/zinc/47/18/66/554471866.db2.gz BAXMALQZCBWVCG-QOCHGBHMSA-N 1 1 535.695 3.273 50 10 KGCAMO COc1ccc(CCN2C(=O)/C(=C/c3c(=O)n4cc(C)ccc4nc3N3CC[NH+](C)CC3)SC2=S)cc1 ZINC000100930942 554527129 /nfs/dbraw/zinc/52/71/29/554527129.db2.gz JXKIIZBPIMTYAJ-JWGURIENSA-N 1 1 535.695 3.207 50 10 KGCAMO COc1ccc(CN2C(=O)/C(=C\c3c(NCCC[NH+]4CCOCC4)nc4ccccn4c3=O)SC2=S)cc1 ZINC000101128589 554646966 /nfs/dbraw/zinc/64/69/66/554646966.db2.gz ARSSGMYXYYFOFL-OQKWZONESA-N 1 1 551.694 3.239 50 10 KGCAMO COc1ccc(CCNC(=O)C(=O)N[C@@H](C)[C@@H](c2cccs2)[NH+]2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000101429090 554769644 /nfs/dbraw/zinc/76/96/44/554769644.db2.gz ZJQCPVQHWXUFNF-IDISGSTGSA-N 1 1 536.698 3.492 50 10 KGCAMO COc1ccc(CCNC(=O)C(=O)N[C@H](C)[C@@H](c2cccs2)[NH+]2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000101429095 554769642 /nfs/dbraw/zinc/76/96/42/554769642.db2.gz ZJQCPVQHWXUFNF-ZBLYBZFDSA-N 1 1 536.698 3.492 50 10 KGCAMO COc1ccc(CCNC(=O)C(=O)N[C@@H](C)[C@H](c2cccs2)[NH+]2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000101429096 554769620 /nfs/dbraw/zinc/76/96/20/554769620.db2.gz ZJQCPVQHWXUFNF-KDYSTLNUSA-N 1 1 536.698 3.492 50 10 KGCAMO COc1ccc(CCNC(=O)C(=O)N[C@H](C)[C@H](c2cccs2)[NH+]2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000101429101 554769675 /nfs/dbraw/zinc/76/96/75/554769675.db2.gz ZJQCPVQHWXUFNF-JIPXPUAJSA-N 1 1 536.698 3.492 50 10 KGCAMO CCn1c2c(C(=O)N3CCN(c4ccc(OC)cc4)CC3)cnn2c(=O)c2c1CC[N@@H+](Cc1ccc(OC)cc1)C2 ZINC000102634318 554990230 /nfs/dbraw/zinc/99/02/30/554990230.db2.gz DHMKDUZTEWPKOS-UHFFFAOYSA-N 1 1 556.667 3.054 50 10 KGCAMO CCn1c2c(C(=O)N3CCN(c4ccc(OC)cc4)CC3)cnn2c(=O)c2c1CC[N@H+](Cc1ccc(OC)cc1)C2 ZINC000102634318 554990229 /nfs/dbraw/zinc/99/02/29/554990229.db2.gz DHMKDUZTEWPKOS-UHFFFAOYSA-N 1 1 556.667 3.054 50 10 KGCAMO CCC(=O)N1CCc2cc(Br)c(S(=O)(=O)NCCC[NH+]3CCN(c4ccc(OC)cc4)CC3)cc21 ZINC000102793305 555070769 /nfs/dbraw/zinc/07/07/69/555070769.db2.gz FZGIJFKMYUIPQI-UHFFFAOYSA-N 1 1 565.534 3.247 50 10 KGCAMO COc1ccc(N2CC[NH+](CCCNS(=O)(=O)c3cc4c(cc3Br)CCN4C(=O)C3CC3)CC2)cc1 ZINC000102839991 555081257 /nfs/dbraw/zinc/08/12/57/555081257.db2.gz XORHDOARTXZFMC-UHFFFAOYSA-N 1 1 577.545 3.247 50 10 KGCAMO COc1ccc(N2CCN3c4ccc(C(F)(F)F)cc4C[C@@H](C(=O)NCCC[NH+]4CCOCC4)[C@@H]3C2)cc1 ZINC000104919655 571387803 /nfs/dbraw/zinc/38/78/03/571387803.db2.gz PWWRQMLWJFDFQH-RSXGOPAZSA-N 1 1 532.607 3.420 50 10 KGCAMO COc1ccc2c(c1)[C@]1(C(=O)N2C)[N@@H+](C)C[C@H](c2ccncc2)[C@]12SC(=S)N(Cc1ccco1)C2=O ZINC000105973439 571409715 /nfs/dbraw/zinc/40/97/15/571409715.db2.gz OPFBKANLQKPPOB-LIKDZFNVSA-N 1 1 520.636 3.383 50 10 KGCAMO COc1ccc2c(c1)[C@]1(C(=O)N2C)[N@H+](C)C[C@H](c2ccncc2)[C@]12SC(=S)N(Cc1ccco1)C2=O ZINC000105973439 571409714 /nfs/dbraw/zinc/40/97/14/571409714.db2.gz OPFBKANLQKPPOB-LIKDZFNVSA-N 1 1 520.636 3.383 50 10 KGCAMO COc1ccc2c(c1)[C@]1(C(=O)N2C)[N@@H+](C)C[C@H](c2cccnc2)[C@]12SC(=S)N(Cc1ccco1)C2=O ZINC000106022210 571411017 /nfs/dbraw/zinc/41/10/17/571411017.db2.gz APKNBAPUWCMAJD-LIKDZFNVSA-N 1 1 520.636 3.383 50 10 KGCAMO COc1ccc2c(c1)[C@]1(C(=O)N2C)[N@H+](C)C[C@H](c2cccnc2)[C@]12SC(=S)N(Cc1ccco1)C2=O ZINC000106022210 571411016 /nfs/dbraw/zinc/41/10/16/571411016.db2.gz APKNBAPUWCMAJD-LIKDZFNVSA-N 1 1 520.636 3.383 50 10 KGCAMO COc1ccc2c(c1)[C@]1(C(=O)N2C)[N@@H+](C)C[C@@H](c2cccnc2)[C@]12SC(=S)N(Cc1ccco1)C2=O ZINC000245245154 572217255 /nfs/dbraw/zinc/21/72/55/572217255.db2.gz APKNBAPUWCMAJD-GKBBYZSKSA-N 1 1 520.636 3.383 50 10 KGCAMO COc1ccc2c(c1)[C@]1(C(=O)N2C)[N@H+](C)C[C@@H](c2cccnc2)[C@]12SC(=S)N(Cc1ccco1)C2=O ZINC000245245154 572217252 /nfs/dbraw/zinc/21/72/52/572217252.db2.gz APKNBAPUWCMAJD-GKBBYZSKSA-N 1 1 520.636 3.383 50 10 KGCAMO COc1ccc2c(c1)[C@]1(C(=O)N2C)[N@@H+](C)C[C@@H](c2ccncc2)[C@]12SC(=S)N(Cc1ccco1)C2=O ZINC000245311385 572229560 /nfs/dbraw/zinc/22/95/60/572229560.db2.gz OPFBKANLQKPPOB-GKBBYZSKSA-N 1 1 520.636 3.383 50 10 KGCAMO COc1ccc2c(c1)[C@]1(C(=O)N2C)[N@H+](C)C[C@@H](c2ccncc2)[C@]12SC(=S)N(Cc1ccco1)C2=O ZINC000245311385 572229557 /nfs/dbraw/zinc/22/95/57/572229557.db2.gz OPFBKANLQKPPOB-GKBBYZSKSA-N 1 1 520.636 3.383 50 10 KGCAMO COc1ccc(N2CCN3c4ccc(C(F)(F)F)cc4C[C@@H](C(=O)NCCC[NH+]4CCOCC4)[C@H]3C2)cc1 ZINC000245343493 572238969 /nfs/dbraw/zinc/23/89/69/572238969.db2.gz PWWRQMLWJFDFQH-AOYPEHQESA-N 1 1 532.607 3.420 50 10 KGCAMO COc1ccc(N2CCN3c4ccc(C(F)(F)F)cc4C[C@H](C(=O)NCCC[NH+]4CCOCC4)[C@H]3C2)cc1 ZINC000245343494 572239007 /nfs/dbraw/zinc/23/90/07/572239007.db2.gz PWWRQMLWJFDFQH-AZGAKELHSA-N 1 1 532.607 3.420 50 10 KGCAMO CC[NH+]1CCN(CCCC[NH2+]Cc2cc(I)cc(I)c2[O-])CC1 ZINC000252527833 572262517 /nfs/dbraw/zinc/26/25/17/572262517.db2.gz DLWCFPQWLPJCBO-UHFFFAOYSA-N 1 1 543.231 3.109 50 10 KGCAMO CC(=O)N1C[C@@H]2CCC[N@@H+]3CCC[C@H]([C@H]1CCCC(=O)N(C)Cc1ccc(N4CCN(C)CC4)cc1)[C@H]23 ZINC000257195982 1059084370 /nfs/dbraw/zinc/08/43/70/1059084370.db2.gz XHARXPQYXZEFHP-UKRRFPHRSA-N 1 1 509.739 3.288 50 10 KGCAMO CC(=O)N1C[C@@H]2CCC[N@H+]3CCC[C@H]([C@H]1CCCC(=O)N(C)Cc1ccc(N4CCN(C)CC4)cc1)[C@H]23 ZINC000257195982 1059084353 /nfs/dbraw/zinc/08/43/53/1059084353.db2.gz XHARXPQYXZEFHP-UKRRFPHRSA-N 1 1 509.739 3.288 50 10 KGCAMO CCCn1ncc(N2CCC(C(=O)N(CCC[NH+]3CCOCC3)Cc3ccc4c(c3)CCCN4C)CC2)cc1=O ZINC000575313430 1059539925 /nfs/dbraw/zinc/53/99/25/1059539925.db2.gz IZWJGDXRNQXCIE-UHFFFAOYSA-N 1 1 550.748 3.003 50 10 KGCAMO