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(N[C@@H]1CCc2cc(Cl)ccc21)c1cc(F)c(O)c(F)c1 ZINC000177105452 332973094 /nfs/dbraw/zinc/97/30/94/332973094.db2.gz HJSCUQQIHXQRNI-CQSZACIVSA-N 0 2 323.726 3.741 10 0 DHAELN O=C(N[C@H]1CCCc2cc(F)ccc21)c1cc(F)c(O)c(F)c1 ZINC000186981921 333382871 /nfs/dbraw/zinc/38/28/71/333382871.db2.gz CNXJYXJMHDLCKF-HNNXBMFYSA-N 0 2 321.298 3.617 10 0 DHAELN Cc1oc(C[NH2+]Cc2c(Cl)cccc2Cl)cc1C(=O)[O-] ZINC000696892324 976831981 /nfs/dbraw/zinc/83/19/81/976831981.db2.gz KAIQZTPSFJPCIO-UHFFFAOYSA-N 0 2 314.168 3.883 10 0 DHAELN COc1cc2[nH]c(=S)n([C@H](C)CC(C)C)c(=O)c2cc1OC ZINC000073659414 191338035 /nfs/dbraw/zinc/33/80/35/191338035.db2.gz XGHYPCNAIBANRV-SNVBAGLBSA-N 0 2 322.430 3.683 10 0 DHAELN O=C(N[C@@H]1CCCc2cc(F)ccc21)c1cc(F)c(O)c(F)c1 ZINC000186981938 333382996 /nfs/dbraw/zinc/38/29/96/333382996.db2.gz CNXJYXJMHDLCKF-OAHLLOKOSA-N 0 2 321.298 3.617 10 0 DHAELN CCSc1cccc(C[N@@H+]2CCC[C@H]2Cn2cc[nH+]c2C)c1 ZINC000186256253 337254958 /nfs/dbraw/zinc/25/49/58/337254958.db2.gz FKVOQPHBXLONJC-KRWDZBQOSA-N 0 2 315.486 3.968 10 0 DHAELN C=Cc1c(Br)c(F)cc2c(O)cc(=O)n(C3CC3)c12 ZINC000584621512 337374914 /nfs/dbraw/zinc/37/49/14/337374914.db2.gz VZFHAWBUPIUBGR-UHFFFAOYSA-N 0 2 324.149 3.587 10 0 DHAELN C[C@H]([NH2+]Cc1oncc1C(=O)[O-])c1ccc(Cl)cc1Cl ZINC000383677668 971887204 /nfs/dbraw/zinc/88/72/04/971887204.db2.gz VSANDYJXDNSRLN-ZETCQYMHSA-N 0 2 315.156 3.530 10 0 DHAELN CCOC(=O)c1c(SCC)[nH]c2c(Cl)cccc2c1=O ZINC000090464116 185297966 /nfs/dbraw/zinc/29/79/66/185297966.db2.gz VGAZPQSBLFQPJN-UHFFFAOYSA-N 0 2 311.790 3.883 10 0 DHAELN CCc1nnc(NC(=O)/C=C/c2ccc(C(C)C)cc2)s1 ZINC000005477467 181248195 /nfs/dbraw/zinc/24/81/95/181248195.db2.gz YZKLYSUBKFYLMB-JXMROGBWSA-N 0 2 301.415 3.876 10 0 DHAELN CC(C)(C)c1cc2nc(C[C@H]3CCc4ccccc43)cc(=O)n2[nH]1 ZINC000023337219 182357535 /nfs/dbraw/zinc/35/75/35/182357535.db2.gz SNNGZSJRGVEGSF-CQSZACIVSA-N 0 2 321.424 3.593 10 0 DHAELN Nc1[nH+]cc(-c2ccc(OCc3ccccc3)cc2)cc1C(=O)[O-] ZINC000065349158 184326481 /nfs/dbraw/zinc/32/64/81/184326481.db2.gz YXKIMBXPXNXYHU-UHFFFAOYSA-N 0 2 320.348 3.608 10 0 DHAELN Cc1ccc([C@@H](C)NC(=O)c2cc(F)c(O)c(F)c2)cc1F ZINC000186860095 333380425 /nfs/dbraw/zinc/38/04/25/333380425.db2.gz XWKFWVPPFWOFNT-SECBINFHSA-N 0 2 309.287 3.609 10 0 DHAELN CC[C@H]1[C@H](C)CCN1C(=O)c1ccc(Cl)c(Cl)c1O ZINC000187440453 333523029 /nfs/dbraw/zinc/52/30/29/333523029.db2.gz AHHWWVPOYIVLGF-KCJUWKMLSA-N 0 2 302.201 3.960 10 0 DHAELN C[C@@H]1C[C@H](C)CN(C(=O)c2ccc(Cl)c(Cl)c2O)C1 ZINC000106454185 337818960 /nfs/dbraw/zinc/81/89/60/337818960.db2.gz SGDJSWBIKXTZQN-DTORHVGOSA-N 0 2 302.201 3.817 10 0 DHAELN Cc1cccc2c(=O)c(C(=O)N3CCC[C@@H]3c3ccco3)c[nH]c12 ZINC000163701154 524939869 /nfs/dbraw/zinc/93/98/69/524939869.db2.gz RDQOOSTYTIWWGW-OAHLLOKOSA-N 0 2 322.364 3.819 10 0 DHAELN Cc1cc(Cl)c(C(=O)N[C@@H]2COc3ccccc32)cc1C ZINC000180617975 331574477 /nfs/dbraw/zinc/57/44/77/331574477.db2.gz DPSDVLXWWIXOIP-OAHLLOKOSA-N 0 2 301.773 3.820 10 0 DHAELN COC[C@H](C)C(=O)Nc1c(O)c(Cl)cc(Cl)c1Cl ZINC000182976435 522551822 /nfs/dbraw/zinc/55/18/22/522551822.db2.gz HCAIYVQGJLLFAI-YFKPBYRVSA-N 0 2 312.580 3.573 10 0 DHAELN CCSc1cccc(C[N@@H+]2CCC[C@@H]2Cn2cc[nH+]c2C)c1 ZINC000186256230 337254921 /nfs/dbraw/zinc/25/49/21/337254921.db2.gz FKVOQPHBXLONJC-QGZVFWFLSA-N 0 2 315.486 3.968 10 0 DHAELN CSC[C@H]1CCCN1C(=O)c1ccc(Cl)c(Cl)c1O ZINC000157366979 525710901 /nfs/dbraw/zinc/71/09/01/525710901.db2.gz WHPMLPIUFDAHQF-MRVPVSSYSA-N 0 2 320.241 3.667 10 0 DHAELN COc1cccc(-n2cc(C(=O)[O-])[nH+]c2-c2ccc(C)cc2)c1 ZINC000062318934 184230109 /nfs/dbraw/zinc/23/01/09/184230109.db2.gz PIOJDHCPKCBKEN-UHFFFAOYSA-N 0 2 308.337 3.555 10 0 DHAELN O=C([O-])C1=CC[C@@H]2C(=C1)[NH2+]C(Br)=C2C1CCCCC1 ZINC000584619185 337373325 /nfs/dbraw/zinc/37/33/25/337373325.db2.gz GVHAHTHVEFUMSJ-LLVKDONJSA-N 0 2 324.218 3.691 10 0 DHAELN Cc1csc([C@H](C)[NH2+]Cc2cccc(C(=O)[O-])c2Cl)n1 ZINC000381780936 971777557 /nfs/dbraw/zinc/77/75/57/971777557.db2.gz ZJUCVNGFTRWRPT-VIFPVBQESA-N 0 2 310.806 3.654 10 0 DHAELN C[C@@H]([NH2+][C@H](C)c1ccccc1Cl)c1ncc(C(=O)[O-])s1 ZINC000314637769 963782092 /nfs/dbraw/zinc/78/20/92/963782092.db2.gz KHAVSBFGTQZPPB-RKDXNWHRSA-N 0 2 310.806 3.907 10 0 DHAELN COc1cc(O)cc2occ(-c3cccc(Cl)c3)c(=O)c12 ZINC000090527725 185300751 /nfs/dbraw/zinc/30/07/51/185300751.db2.gz DWEHRAGRBBELSS-UHFFFAOYSA-N 0 2 302.713 3.828 10 0 DHAELN CCCc1[nH+]c2cc(Cl)c(Cl)cc2n1CCC(=O)[O-] ZINC000057804863 184055078 /nfs/dbraw/zinc/05/50/78/184055078.db2.gz HOPSNBNJECCXNH-UHFFFAOYSA-N 0 2 301.173 3.770 10 0 DHAELN Cc1nn(C)c(C)c1CCCNC(=O)[C@@H]1C[C@@H](C)CC(C)(C)C1 ZINC000180614639 331574420 /nfs/dbraw/zinc/57/44/20/331574420.db2.gz TXOJYTDCVQYDGW-CZUORRHYSA-N 0 2 319.493 3.548 10 0 DHAELN O=C(c1ccc(Cl)c(Cl)c1O)N1Cc2ccccc2C1 ZINC000106918524 337824969 /nfs/dbraw/zinc/82/49/69/337824969.db2.gz HGPNECRHAJJXQZ-UHFFFAOYSA-N 0 2 308.164 3.855 10 0 DHAELN Cc1cc(C[NH2+]Cc2c(Cl)cccc2Cl)oc1C(=O)[O-] ZINC000696892272 976831250 /nfs/dbraw/zinc/83/12/50/976831250.db2.gz JHBPIGWRQKPLCO-UHFFFAOYSA-N 0 2 314.168 3.883 10 0 DHAELN COc1cc2[nH]c(=S)n([C@@H](C)CC(C)C)c(=O)c2cc1OC ZINC000073659418 191338002 /nfs/dbraw/zinc/33/80/02/191338002.db2.gz XGHYPCNAIBANRV-JTQLQIEISA-N 0 2 322.430 3.683 10 0 DHAELN Oc1c(Br)cc(Br)cc1C(F)(F)F ZINC000021303615 182271386 /nfs/dbraw/zinc/27/13/86/182271386.db2.gz DJPAQOCIUDXBHK-UHFFFAOYSA-N 0 2 319.902 3.936 10 0 DHAELN O=C(N[C@H]1CCCc2ccccc21)c1cc(F)c(F)c(O)c1F ZINC000193910961 340585786 /nfs/dbraw/zinc/58/57/86/340585786.db2.gz MBMQXAYXRFFKPY-ZDUSSCGKSA-N 0 2 321.298 3.617 10 0 DHAELN CC(C)Cc1[nH+]c2cc(Cl)c(Cl)cc2n1CC(=O)[O-] ZINC000057805052 184054982 /nfs/dbraw/zinc/05/49/82/184054982.db2.gz ZXUFXLFIXOIPLC-UHFFFAOYSA-N 0 2 301.173 3.626 10 0 DHAELN C[C@H]([NH2+]Cc1cc(C(=O)[O-])no1)c1ccc(Cl)cc1Cl ZINC000232435959 960270605 /nfs/dbraw/zinc/27/06/05/960270605.db2.gz LDVMPCKCSFJEIL-ZETCQYMHSA-N 0 2 315.156 3.530 10 0 DHAELN O=C([O-])CC1CC[NH+](Cc2cc(Cl)sc2Cl)CC1 ZINC000308360205 963269970 /nfs/dbraw/zinc/26/99/70/963269970.db2.gz VBDBMBIAKAMKAO-UHFFFAOYSA-N 0 2 308.230 3.742 10 0 DHAELN Cc1[nH+]ccn1C[C@@H]1CCC[N@@H+]1Cc1ccc(Cl)c(C)c1 ZINC000180468239 337174910 /nfs/dbraw/zinc/17/49/10/337174910.db2.gz MFQAHZZFZJJUAB-INIZCTEOSA-N 0 2 303.837 3.818 10 0 DHAELN C[C@H]1CCCN(C(=O)c2ccc(Cl)c(Cl)c2O)CC1 ZINC000106912305 337824754 /nfs/dbraw/zinc/82/47/54/337824754.db2.gz JEGUHINJAWFNTD-VIFPVBQESA-N 0 2 302.201 3.961 10 0 DHAELN Cc1ccc(C)c(C(=O)CS(=O)(=O)c2ccc(Cl)cc2)c1 ZINC000019822746 182154299 /nfs/dbraw/zinc/15/42/99/182154299.db2.gz DUXJADDLTHPDOW-UHFFFAOYSA-N 0 2 322.813 3.613 10 0 DHAELN C[C@@H]1[C@@H](C)CCCN1C(=O)c1ccc(Cl)c(Cl)c1O ZINC000175393644 332889301 /nfs/dbraw/zinc/88/93/01/332889301.db2.gz XWSQNBVDDLGLMN-DTWKUNHWSA-N 0 2 302.201 3.960 10 0 DHAELN Cc1[nH+]ccn1C[C@H]1CCC[N@@H+]1Cc1ccc(Cl)c(C)c1 ZINC000180468217 337174816 /nfs/dbraw/zinc/17/48/16/337174816.db2.gz MFQAHZZFZJJUAB-MRXNPFEDSA-N 0 2 303.837 3.818 10 0 DHAELN CCc1onc(C)c1NC(=O)c1ccc(Cl)c(Cl)c1O ZINC000121497463 337894252 /nfs/dbraw/zinc/89/42/52/337894252.db2.gz LOEBUFQWGJANCY-UHFFFAOYSA-N 0 2 315.156 3.810 10 0 DHAELN CCOCCn1c2ccc(C(=O)[O-])cc2[nH+]c1C1CCCCC1 ZINC000040405020 183062028 /nfs/dbraw/zinc/06/20/28/183062028.db2.gz BZDUJDRXDJKHAG-UHFFFAOYSA-N 0 2 316.401 3.819 10 0 DHAELN Cc1[nH+]c2ccccc2n1CCCOc1ccccc1C(=O)[O-] ZINC000041582630 183207087 /nfs/dbraw/zinc/20/70/87/183207087.db2.gz JBRWHRVAYZEQTP-UHFFFAOYSA-N 0 2 310.353 3.512 10 0 DHAELN C[C@@H]1CC[C@H](C)N(C(=O)c2ccc(Cl)c(Cl)c2O)C1 ZINC000173274693 332827533 /nfs/dbraw/zinc/82/75/33/332827533.db2.gz WZODODGLPHCKCB-BDAKNGLRSA-N 0 2 302.201 3.960 10 0 DHAELN O=C(c1ccc(Cl)c(Cl)c1O)N1C[C@H]2CCCC[C@@H]2C1 ZINC000176212758 332929057 /nfs/dbraw/zinc/92/90/57/332929057.db2.gz DRYCYQLZFUNJJG-NXEZZACHSA-N 0 2 314.212 3.961 10 0 DHAELN C[C@@H]([NH2+]Cc1oncc1C(=O)[O-])c1ccc(Cl)cc1Cl ZINC000383677667 971887263 /nfs/dbraw/zinc/88/72/63/971887263.db2.gz VSANDYJXDNSRLN-SSDOTTSWSA-N 0 2 315.156 3.530 10 0 DHAELN O=C([O-])c1ccc2c(c1)C[N@@H+](Cc1ccsc1Cl)CC2 ZINC000710846890 977525528 /nfs/dbraw/zinc/52/55/28/977525528.db2.gz XFDUYYHZCFENSG-UHFFFAOYSA-N 0 2 307.802 3.658 10 0 DHAELN O=C([O-])c1ccc2c(c1)C[N@H+](Cc1ccsc1Cl)CC2 ZINC000710846890 977525533 /nfs/dbraw/zinc/52/55/33/977525533.db2.gz XFDUYYHZCFENSG-UHFFFAOYSA-N 0 2 307.802 3.658 10 0 DHAELN Cc1cc(Cl)c(C(=O)N[C@H]2COc3ccccc32)cc1C ZINC000180617993 331574414 /nfs/dbraw/zinc/57/44/14/331574414.db2.gz DPSDVLXWWIXOIP-HNNXBMFYSA-N 0 2 301.773 3.820 10 0 DHAELN C[C@H](NC(=O)c1ccc(Cl)c(Cl)c1O)c1cccnc1 ZINC000106901677 337823796 /nfs/dbraw/zinc/82/37/96/337823796.db2.gz JUVLWEMEIWPUOP-QMMMGPOBSA-N 0 2 311.168 3.585 10 0 DHAELN O=C([O-])C1=CC[C@H]2C(=C1)[NH2+]C(Br)=C2C1CCCCC1 ZINC000584619186 337373334 /nfs/dbraw/zinc/37/33/34/337373334.db2.gz GVHAHTHVEFUMSJ-NSHDSACASA-N 0 2 324.218 3.691 10 0 DHAELN C[C@@H]1CSCCN(C(=O)c2ccc(Cl)c(Cl)c2O)C1 ZINC000191239071 525166617 /nfs/dbraw/zinc/16/66/17/525166617.db2.gz DTQUNZOHHSEABQ-QMMMGPOBSA-N 0 2 320.241 3.524 10 0 DHAELN CC[C@H]1CN(C(=O)c2ccc(Cl)c(Cl)c2O)CCS1 ZINC000175603100 332896734 /nfs/dbraw/zinc/89/67/34/332896734.db2.gz OMHQATHIPDUDPP-QMMMGPOBSA-N 0 2 320.241 3.667 10 0 DHAELN CC(C)OCCCCNC(=O)c1ccc(Cl)c(Cl)c1O ZINC000180933465 333028839 /nfs/dbraw/zinc/02/88/39/333028839.db2.gz UTVGYLFYDNFNBY-UHFFFAOYSA-N 0 2 320.216 3.634 10 0 DHAELN C[C@@H]1CCSCCN1C(=O)c1ccc(Cl)c(Cl)c1O ZINC000189996577 524550459 /nfs/dbraw/zinc/55/04/59/524550459.db2.gz RIZJXADKKODKRK-MRVPVSSYSA-N 0 2 320.241 3.667 10 0 DHAELN Cc1cc(C[NH2+]Cc2cc(Cl)sc2Cl)oc1C(=O)[O-] ZINC000312706208 963586139 /nfs/dbraw/zinc/58/61/39/963586139.db2.gz JUAQSQUTWTVKSV-UHFFFAOYSA-N 0 2 320.197 3.944 10 0 DHAELN NN=c1[nH]c2cc(Br)ccc2cc1-c1ccccc1 ZINC000032099891 182634725 /nfs/dbraw/zinc/63/47/25/182634725.db2.gz CUJPLEIUTLESLO-UHFFFAOYSA-N 0 2 314.186 3.950 10 0 DHAELN Cc1[nH+]c2ccccc2n1CCCOc1ccc(C(=O)[O-])cc1 ZINC000041582628 183207282 /nfs/dbraw/zinc/20/72/82/183207282.db2.gz FJMWBFAGCLWZCF-UHFFFAOYSA-N 0 2 310.353 3.512 10 0 DHAELN CCOC(=O)c1cc2c(Cl)ccc(C)c2nc1C(=O)OCC ZINC000032099511 182634872 /nfs/dbraw/zinc/63/48/72/182634872.db2.gz QEKVMRPGZMRYHJ-UHFFFAOYSA-N 0 2 321.760 3.550 10 0 DHAELN CC(C)(C)c1nsc(Nc2ccn(Cc3ccccc3)n2)n1 ZINC000302503890 336360252 /nfs/dbraw/zinc/36/02/52/336360252.db2.gz MCKQVADUVWNDKU-UHFFFAOYSA-N 0 2 313.430 3.824 10 0 DHAELN O=C([O-])C(=O)CCCCCCc1ccc([NH+]2CCCCC2)cc1 ZINC000584652335 337381076 /nfs/dbraw/zinc/38/10/76/337381076.db2.gz HFUKGMWRAFIERH-UHFFFAOYSA-N 0 2 317.429 3.824 10 0 DHAELN C[C@@H]1CCCN(C(=O)c2ccc(Cl)c(Cl)c2O)CC1 ZINC000106912304 337824843 /nfs/dbraw/zinc/82/48/43/337824843.db2.gz JEGUHINJAWFNTD-SECBINFHSA-N 0 2 302.201 3.961 10 0 DHAELN CCc1ccc([C@@H](C)NC(=O)c2cc(F)c(F)c(O)c2F)cc1 ZINC000193912476 340585769 /nfs/dbraw/zinc/58/57/69/340585769.db2.gz ZAWJBFMPMWQZCL-SECBINFHSA-N 0 2 323.314 3.863 10 0 DHAELN CCCCCOc1ccc([C@@H]2SC(=O)NC2=O)cc1OCC ZINC000005820739 181286775 /nfs/dbraw/zinc/28/67/75/181286775.db2.gz CRPGRUONUFDYBG-AWEZNQCLSA-N 0 2 323.414 3.678 10 0 in-man DHAELN CC(C)n1cc[nH+]c1CSCC[N@H+](C)Cc1ccccc1 ZINC000193621867 333304818 /nfs/dbraw/zinc/30/48/18/333304818.db2.gz UIVLBMIPWCBASH-UHFFFAOYSA-N 0 2 303.475 3.829 10 0 DHAELN C[C@@H]([NH2+][C@@H](C)c1ncc(C(=O)[O-])s1)c1ccccc1Cl ZINC000314637765 963781354 /nfs/dbraw/zinc/78/13/54/963781354.db2.gz KHAVSBFGTQZPPB-BDAKNGLRSA-N 0 2 310.806 3.907 10 0 DHAELN CCOC(=O)c1cc(NC(=S)OC(C)C)ccc1Cl ZINC000013474512 181853921 /nfs/dbraw/zinc/85/39/21/181853921.db2.gz QXPNUILJFARFOV-UHFFFAOYSA-N 0 2 301.795 3.639 10 0 DHAELN CCOC(=O)c1cc2cc(Cl)cc(C)c2nc1C(=O)OCC ZINC000032099560 182634996 /nfs/dbraw/zinc/63/49/96/182634996.db2.gz PBXVLLMXUUIXLR-UHFFFAOYSA-N 0 2 321.760 3.550 10 0 DHAELN C[C@@H]1CCCCN(C(=O)c2ccc(Cl)c(Cl)c2O)C1 ZINC000186453438 333373761 /nfs/dbraw/zinc/37/37/61/333373761.db2.gz XZSPSMPMFOVXJP-SECBINFHSA-N 0 2 302.201 3.961 10 0 DHAELN O=C1c2cc3ccccc3cc2S(=O)(=O)[C@H]1c1ccccc1 ZINC000584649929 337380641 /nfs/dbraw/zinc/38/06/41/337380641.db2.gz AFXHYPLRPZTVDW-SFHVURJKSA-N 0 2 308.358 3.551 10 0 DHAELN O=C1c2cc3ccccc3cc2S(=O)(=O)C1c1ccccc1 ZINC000584649929 337380642 /nfs/dbraw/zinc/38/06/42/337380642.db2.gz AFXHYPLRPZTVDW-SFHVURJKSA-N 0 2 308.358 3.551 10 0 DHAELN O=C(c1ccc(Cl)c(Cl)c1O)N1CCC2(CCC2)C1 ZINC000163234227 526672994 /nfs/dbraw/zinc/67/29/94/526672994.db2.gz RFVPGHJIANSXHT-UHFFFAOYSA-N 0 2 300.185 3.715 10 0 DHAELN CC[C@@H]([NH2+]Cc1cccc(C(=O)[O-])c1Cl)c1nccs1 ZINC000381724147 971773339 /nfs/dbraw/zinc/77/33/39/971773339.db2.gz RXJHNTZKMBVCFJ-LLVKDONJSA-N 0 2 310.806 3.736 10 0 DHAELN CCc1ccc([C@H](C)NC(=O)c2cc(F)c(F)c(O)c2F)cc1 ZINC000193912491 340585726 /nfs/dbraw/zinc/58/57/26/340585726.db2.gz ZAWJBFMPMWQZCL-VIFPVBQESA-N 0 2 323.314 3.863 10 0 DHAELN COCCCn1c2ccc(C(=O)[O-])cc2[nH+]c1C1CCCCC1 ZINC000040402716 183061756 /nfs/dbraw/zinc/06/17/56/183061756.db2.gz VZWAGBPSGKVVIA-UHFFFAOYSA-N 0 2 316.401 3.819 10 0 DHAELN C[C@H](NC(=O)c1cc(F)c(O)c(F)c1)c1ccc(Cl)s1 ZINC000177047545 332968266 /nfs/dbraw/zinc/96/82/66/332968266.db2.gz VBHYHLYQDZDCGT-LURJTMIESA-N 0 2 317.744 3.876 10 0 DHAELN C[C@H]1CCCCN(C(=O)c2ccc(Cl)c(Cl)c2O)C1 ZINC000186453454 333373758 /nfs/dbraw/zinc/37/37/58/333373758.db2.gz XZSPSMPMFOVXJP-VIFPVBQESA-N 0 2 302.201 3.961 10 0 DHAELN COC[C@@H](C)C(=O)Nc1c(O)c(Cl)cc(Cl)c1Cl ZINC000182976455 522176111 /nfs/dbraw/zinc/17/61/11/522176111.db2.gz HCAIYVQGJLLFAI-RXMQYKEDSA-N 0 2 312.580 3.573 10 0 DHAELN CC[C@H]([NH2+]Cc1cccc(C(=O)[O-])c1Cl)c1nccs1 ZINC000381724150 971773445 /nfs/dbraw/zinc/77/34/45/971773445.db2.gz RXJHNTZKMBVCFJ-NSHDSACASA-N 0 2 310.806 3.736 10 0 DHAELN O=C(c1cc(F)c(O)c(Cl)c1)N1CCC[C@@H]1c1ccco1 ZINC000194719085 337463386 /nfs/dbraw/zinc/46/33/86/337463386.db2.gz BZQIRJKDZBJBIV-GFCCVEGCSA-N 0 2 309.724 3.755 10 0 DHAELN CC[C@]1(C)C(=O)O[C@H](c2ccccc2)N1C(=O)c1ccccc1 ZINC000032098851 182634835 /nfs/dbraw/zinc/63/48/35/182634835.db2.gz DYWWDZQRZYAPHQ-IEBWSBKVSA-N 0 2 309.365 3.553 10 0 DHAELN Cc1occc1CN(C)C(=O)c1ccc(Cl)c(Cl)c1O ZINC000171613094 332647862 /nfs/dbraw/zinc/64/78/62/332647862.db2.gz VZTNFPILOKQDMJ-UHFFFAOYSA-N 0 2 314.168 3.873 10 0 DHAELN O=C(c1cc(F)c(O)c(Cl)c1)N1CCC[C@H]1c1ccco1 ZINC000194719073 337463329 /nfs/dbraw/zinc/46/33/29/337463329.db2.gz BZQIRJKDZBJBIV-LBPRGKRZSA-N 0 2 309.724 3.755 10 0 DHAELN CN(Cc1ccccc1)C(=O)c1ccc(Cl)c(Cl)c1O ZINC000106453608 337821339 /nfs/dbraw/zinc/82/13/39/337821339.db2.gz GTHMEJWNYCHXHE-UHFFFAOYSA-N 0 2 310.180 3.971 10 0 DHAELN Cc1cccc2c(=O)c(C(=O)N3CCC[C@H]3c3ccco3)c[nH]c12 ZINC000163701278 524940821 /nfs/dbraw/zinc/94/08/21/524940821.db2.gz RDQOOSTYTIWWGW-HNNXBMFYSA-N 0 2 322.364 3.819 10 0 DHAELN O=C(c1ccc(F)cc1)c1c[nH]c2c(Cl)cccc2c1=O ZINC000006732992 181380027 /nfs/dbraw/zinc/38/00/27/181380027.db2.gz DVNZFCOLCOZTHN-UHFFFAOYSA-N 0 2 301.704 3.552 10 0 DHAELN CCCCc1[nH+]c2cc(Cl)c(Cl)cc2n1CC(=O)[O-] ZINC000057804891 184054860 /nfs/dbraw/zinc/05/48/60/184054860.db2.gz LZGHKSJOIQHCHN-UHFFFAOYSA-N 0 2 301.173 3.770 10 0 DHAELN O=C1CC(c2ccc(Br)cc2)=NN1c1ccccc1 ZINC000051943971 563469110 /nfs/dbraw/zinc/46/91/10/563469110.db2.gz QQPLABDBDDLNLI-UHFFFAOYSA-N 0 2 315.170 3.590 10 0 DHAELN Cc1csc([C@@H](C)[NH2+]Cc2cccc(C(=O)[O-])c2Cl)n1 ZINC000381780934 971777373 /nfs/dbraw/zinc/77/73/73/971777373.db2.gz ZJUCVNGFTRWRPT-SECBINFHSA-N 0 2 310.806 3.654 10 0 DHAELN Cc1cccc(C(C)C)c1NS(=O)(=O)c1ccccc1O ZINC000071660642 191001029 /nfs/dbraw/zinc/00/10/29/191001029.db2.gz SGDFQQAFMJWTEP-UHFFFAOYSA-N 0 2 305.399 3.625 10 0 DHAELN C[C@@H](NC(=O)c1ccc(Cl)c(Cl)c1O)c1cccnc1 ZINC000106901678 337823800 /nfs/dbraw/zinc/82/38/00/337823800.db2.gz JUVLWEMEIWPUOP-MRVPVSSYSA-N 0 2 311.168 3.585 10 0 DHAELN Cc1cnc([C@H](C)[NH2+]Cc2cccc(C(=O)[O-])c2Cl)s1 ZINC000381749130 971775426 /nfs/dbraw/zinc/77/54/26/971775426.db2.gz VRSGAVWMFMDHBA-VIFPVBQESA-N 0 2 310.806 3.654 10 0 DHAELN Cc1cnc([C@@H](C)[NH2+]Cc2cccc(C(=O)[O-])c2Cl)s1 ZINC000381749102 971775551 /nfs/dbraw/zinc/77/55/51/971775551.db2.gz VRSGAVWMFMDHBA-SECBINFHSA-N 0 2 310.806 3.654 10 0 DHAELN Cc1cc(Br)ccc1Oc1cc[nH+]c(C(=O)[O-])c1 ZINC000063061847 184268472 /nfs/dbraw/zinc/26/84/72/184268472.db2.gz VUBWRSBFADUITR-UHFFFAOYSA-N 0 2 308.131 3.643 10 0 DHAELN O=c1c2sccc2[nH]c(=S)n1[C@@H]1CCc2ccccc21 ZINC000070460334 190899134 /nfs/dbraw/zinc/89/91/34/190899134.db2.gz YWCAZQVRXYNHEL-GFCCVEGCSA-N 0 2 300.408 3.656 10 0 DHAELN CC(C)(C)c1cc2nc(C[C@@H]3CCc4ccccc43)cc(=O)n2[nH]1 ZINC000023337217 182357236 /nfs/dbraw/zinc/35/72/36/182357236.db2.gz SNNGZSJRGVEGSF-AWEZNQCLSA-N 0 2 321.424 3.593 10 0 DHAELN O=C([O-])[C@H]([NH2+]Cc1cccs1)c1cccc(Cl)c1Cl ZINC000037966535 182944090 /nfs/dbraw/zinc/94/40/90/182944090.db2.gz QUWVULRKRKMADV-GFCCVEGCSA-N 0 2 316.209 3.970 10 0 DHAELN Nc1[nH+]cc(-c2ccccc2OCc2ccccc2)cc1C(=O)[O-] ZINC000065349126 184326614 /nfs/dbraw/zinc/32/66/14/184326614.db2.gz YLYGYKQDXLXCOI-UHFFFAOYSA-N 0 2 320.348 3.608 10 0 DHAELN Nc1[nH+]cc(-c2cccc(OCc3ccccc3)c2)cc1C(=O)[O-] ZINC000065349142 184326741 /nfs/dbraw/zinc/32/67/41/184326741.db2.gz RJROTFKKLRCPDT-UHFFFAOYSA-N 0 2 320.348 3.608 10 0 DHAELN C[C@@H]1CCN(C(=O)c2ccc(Cl)c(Cl)c2O)C[C@H]1C ZINC000153731578 332726367 /nfs/dbraw/zinc/72/63/67/332726367.db2.gz RCSJCDSISKYXSW-RKDXNWHRSA-N 0 2 302.201 3.817 10 0 DHAELN O=C(c1ccc(Cl)c(Cl)c1O)N1CCOc2ccccc21 ZINC000179412753 333025236 /nfs/dbraw/zinc/02/52/36/333025236.db2.gz SAFJXLCZHPZMBY-UHFFFAOYSA-N 0 2 324.163 3.738 10 0 DHAELN Cc1ccc([C@H](C)NC(=O)c2cc(F)c(O)c(F)c2)cc1F ZINC000186860114 333380283 /nfs/dbraw/zinc/38/02/83/333380283.db2.gz XWKFWVPPFWOFNT-VIFPVBQESA-N 0 2 309.287 3.609 10 0 DHAELN Cc1[nH+]ccn1C[C@H]1CCC[N@H+]1Cc1ccc(C)c(Cl)c1 ZINC000194042828 337081348 /nfs/dbraw/zinc/08/13/48/337081348.db2.gz SNWYJDIOWNCCHG-MRXNPFEDSA-N 0 2 303.837 3.818 10 0 DHAELN O=C1c2cc3ccccc3cc2S(=O)(=O)[C@@H]1c1ccccc1 ZINC000584649928 337380645 /nfs/dbraw/zinc/38/06/45/337380645.db2.gz AFXHYPLRPZTVDW-GOSISDBHSA-N 0 2 308.358 3.551 10 0 DHAELN O=C1c2cc3ccccc3cc2S(=O)(=O)C1c1ccccc1 ZINC000584649928 337380646 /nfs/dbraw/zinc/38/06/46/337380646.db2.gz AFXHYPLRPZTVDW-GOSISDBHSA-N 0 2 308.358 3.551 10 0 DHAELN C[C@H]1CCSCCN1C(=O)c1ccc(Cl)c(Cl)c1O ZINC000189996594 524326100 /nfs/dbraw/zinc/32/61/00/524326100.db2.gz RIZJXADKKODKRK-QMMMGPOBSA-N 0 2 320.241 3.667 10 0 DHAELN O=C([O-])c1occc1C[NH2+]Cc1c(Cl)cccc1Cl ZINC000696889495 976831625 /nfs/dbraw/zinc/83/16/25/976831625.db2.gz BBAZUGNOHPOXOD-UHFFFAOYSA-N 0 2 300.141 3.574 10 0 DHAELN O=C([O-])CC[NH2+]c1ccc(OCc2ccc(Cl)cc2)cc1 ZINC000071716013 191011932 /nfs/dbraw/zinc/01/19/32/191011932.db2.gz NHUSHDXLWVEOGW-UHFFFAOYSA-N 0 2 305.761 3.806 10 0 DHAELN Cc1[nH+]c2ccc(CC(=O)[O-])cc2n1Cc1ccccc1Cl ZINC000060055719 184143772 /nfs/dbraw/zinc/14/37/72/184143772.db2.gz JUVNOPDNGJCVAU-UHFFFAOYSA-N 0 2 314.772 3.674 10 0 DHAELN CCCCCCC1=Nc2ccc(Cl)cc2S(=O)(=O)N1 ZINC000584625248 337375449 /nfs/dbraw/zinc/37/54/49/337375449.db2.gz FYXSOHSWIYBWHM-UHFFFAOYSA-N 0 2 300.811 3.632 10 0 DHAELN CCCCCOc1ccc([C@H]2SC(=O)NC2=O)cc1OCC ZINC000005820738 181287073 /nfs/dbraw/zinc/28/70/73/181287073.db2.gz CRPGRUONUFDYBG-CQSZACIVSA-N 0 2 323.414 3.678 10 0 in-man DHAELN Cc1[nH+]ccn1C[C@@H]1CCC[N@H+]1Cc1ccc(C)c(Cl)c1 ZINC000194042843 337081454 /nfs/dbraw/zinc/08/14/54/337081454.db2.gz SNWYJDIOWNCCHG-INIZCTEOSA-N 0 2 303.837 3.818 10 0 DHAELN CC1=NN(c2ccccc2)C(=O)[C@@H]1Cc1c[nH]c2ccccc12 ZINC000016607823 182053621 /nfs/dbraw/zinc/05/36/21/182053621.db2.gz RITHMRJAOSKKCJ-QGZVFWFLSA-N 0 2 303.365 3.749 10 0 DHAELN Cc1[nH+]c2ccccc2n1CCCOc1cccc(C(=O)[O-])c1 ZINC000041582629 183206939 /nfs/dbraw/zinc/20/69/39/183206939.db2.gz ULSDVHVACJUWSN-UHFFFAOYSA-N 0 2 310.353 3.512 10 0 DHAELN C[C@H]1CSCCN(C(=O)c2ccc(Cl)c(Cl)c2O)C1 ZINC000191239056 524752714 /nfs/dbraw/zinc/75/27/14/524752714.db2.gz DTQUNZOHHSEABQ-MRVPVSSYSA-N 0 2 320.241 3.524 10 0 DHAELN