smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=c1[nH]c2c(s1)[C@@H](c1ccc(F)cc1)[C@H]1[C@@H]3CC[C@@H](C3)[C@H]1S2 ZINC000217629738 241265691 /nfs/dbraw/zinc/26/56/91/241265691.db2.gz XCRBMTDUYFRNSW-JPKGWIMLSA-N 0 0 333.453 4.228 40 70 EIIBRN COc1cccc(-n2ccc([C@@H]3OCCN3c3cccc(C)c3)c2)c1 ZINC000216716012 241205134 /nfs/dbraw/zinc/20/51/34/241205134.db2.gz VSSGTLIFAJMORG-NRFANRHFSA-N 0 0 334.419 4.330 40 70 EIIBRN COc1ccc(-n2ccc([C@@H]3OCCN3c3ccc(F)cc3)c2)cc1 ZINC000216732786 241206276 /nfs/dbraw/zinc/20/62/76/241206276.db2.gz LCHHPUJBZLYXCK-FQEVSTJZSA-N 0 0 338.382 4.160 40 70 EIIBRN CC[C@H](NC(=O)c1ccccc1Cl)c1ccc(OC)c(OC)c1 ZINC000217848181 241279409 /nfs/dbraw/zinc/27/94/09/241279409.db2.gz OFMTZLMKQJGADU-HNNXBMFYSA-N 0 0 333.815 4.238 40 70 EIIBRN COc1ccc(C(=O)N[C@H]2CC(C)(C)Oc3ccc(C)cc32)cc1 ZINC000217844224 241279824 /nfs/dbraw/zinc/27/98/24/241279824.db2.gz FUOZMFYODBXPFE-KRWDZBQOSA-N 0 0 325.408 4.036 40 70 EIIBRN CN(CCNC(=O)/C=C/c1ccc(Cl)cc1Cl)c1ccccc1 ZINC000217905781 241283289 /nfs/dbraw/zinc/28/32/89/241283289.db2.gz MTOIKQKKJTVRLG-CSKARUKUSA-N 0 0 349.261 4.259 40 70 EIIBRN Cc1ccc(OCCNC(=O)[C@H](C)Sc2ccc(Cl)cc2)cc1 ZINC000217987559 241290697 /nfs/dbraw/zinc/29/06/97/241290697.db2.gz LZKRKJBGNTUCFJ-AWEZNQCLSA-N 0 0 349.883 4.324 40 70 EIIBRN COc1cccc(CCCNC(=O)[C@H](C)SCc2ccccc2)c1 ZINC000218066495 241295542 /nfs/dbraw/zinc/29/55/42/241295542.db2.gz LDACWALDWWNMJD-INIZCTEOSA-N 0 0 343.492 4.066 40 70 EIIBRN Cc1ccccc1OC[C@@H](C)NC(=O)[C@@H](C)SCc1ccccc1 ZINC000218068731 241296049 /nfs/dbraw/zinc/29/60/49/241296049.db2.gz DYKDKAGXCNFBLN-IAGOWNOFSA-N 0 0 343.492 4.200 40 70 EIIBRN COc1ccc(CSCC(=O)N[C@@H](C)c2ccc(C)c(C)c2)cc1 ZINC000218116020 241297956 /nfs/dbraw/zinc/29/79/56/241297956.db2.gz GEUSSUZMCKSKKR-INIZCTEOSA-N 0 0 343.492 4.423 40 70 EIIBRN Cc1ccc(S[C@H](C)C(=O)N[C@@H](C)COc2ccccc2C)cc1 ZINC000218138824 241299519 /nfs/dbraw/zinc/29/95/19/241299519.db2.gz MADUPPZVAYINCF-DLBZAZTESA-N 0 0 343.492 4.368 40 70 EIIBRN C[C@H](Oc1ccc(F)cc1)C(=O)N[C@@H]1CC(C)(C)Oc2ccccc21 ZINC000218699996 241339135 /nfs/dbraw/zinc/33/91/35/241339135.db2.gz HZNSZFKQTCVMRS-SUMWQHHRSA-N 0 0 343.398 4.012 40 70 EIIBRN Cc1ccc(OCCCC(=O)N[C@@H](C)COc2ccc(C)cc2)cc1 ZINC000218731065 241341779 /nfs/dbraw/zinc/34/17/79/241341779.db2.gz SGXQVKWMWCUGGI-SFHVURJKSA-N 0 0 341.451 4.046 40 70 EIIBRN Cc1ccc(OCCCC(=O)N[C@@H](C)COc2ccccc2C)cc1 ZINC000218730912 241341796 /nfs/dbraw/zinc/34/17/96/241341796.db2.gz MTTJBZWAGUDUPB-SFHVURJKSA-N 0 0 341.451 4.046 40 70 EIIBRN COc1ccccc1-n1ccc([C@@H]2OCCN2c2cccc(C)c2)c1 ZINC000216716480 536978497 /nfs/dbraw/zinc/97/84/97/536978497.db2.gz RYOQPEXJCSMHSF-NRFANRHFSA-N 0 0 334.419 4.330 40 70 EIIBRN COc1ccccc1-n1ccc([C@@H]2OCCN2Cc2ccccc2)c1 ZINC000216735394 536978553 /nfs/dbraw/zinc/97/85/53/536978553.db2.gz HHILVKCNICACAJ-NRFANRHFSA-N 0 0 334.419 4.017 40 70 EIIBRN COc1cccc(N2CCO[C@@H]2c2ccn(-c3ccc(C)cc3)c2)c1 ZINC000216723416 537125601 /nfs/dbraw/zinc/12/56/01/537125601.db2.gz SDVPFQYZTPIOHY-OAQYLSRUSA-N 0 0 334.419 4.330 40 70 EIIBRN Cc1ccc(-n2ccc([C@H]3SCC(=O)N3Cc3ccco3)c2)cc1 ZINC000216675711 241203683 /nfs/dbraw/zinc/20/36/83/241203683.db2.gz JWDIBKXVLSAWTA-LJQANCHMSA-N 0 0 338.432 4.153 40 70 EIIBRN COc1ccc(-n2ccc([C@@H]3OCCN3c3ccc(C)cc3)c2)cc1 ZINC000216719324 241205988 /nfs/dbraw/zinc/20/59/88/241205988.db2.gz NDNNYJOPXPPQMQ-NRFANRHFSA-N 0 0 334.419 4.330 40 70 EIIBRN Clc1cccc(-n2ccc([C@@H]3OCCN3Cc3ccco3)c2)c1 ZINC000216745818 241208179 /nfs/dbraw/zinc/20/81/79/241208179.db2.gz CUVBZAFFDBDQSD-SFHVURJKSA-N 0 0 328.799 4.255 40 70 EIIBRN CCOc1cccc(-n2ccc([C@H]3OCCN3Cc3ccccc3)c2)c1 ZINC000216736628 241208428 /nfs/dbraw/zinc/20/84/28/241208428.db2.gz WHBTUKULODMBRV-JOCHJYFZSA-N 0 0 348.446 4.407 40 70 EIIBRN COc1ccc(CN2CCO[C@H]2c2ccn(-c3ccccc3C)c2)cc1 ZINC000216742766 241209059 /nfs/dbraw/zinc/20/90/59/241209059.db2.gz YWCKOAZGXWQUPE-QFIPXVFZSA-N 0 0 348.446 4.325 40 70 EIIBRN Cc1ccc(NC(=O)C(F)(F)F)cc1-c1cc2ccccc2oc1=O ZINC000216938279 241225378 /nfs/dbraw/zinc/22/53/78/241225378.db2.gz CWGYDQXTDWMAKD-UHFFFAOYSA-N 0 0 347.292 4.269 40 70 EIIBRN COc1ccc2c(c1)[C@@H](NC(=O)c1ccccc1Cl)CC(C)(C)O2 ZINC000217847377 241278919 /nfs/dbraw/zinc/27/89/19/241278919.db2.gz MBVGAFJXZJITRW-INIZCTEOSA-N 0 0 345.826 4.381 40 70 EIIBRN CC[C@@H](NC(=O)c1ccc(OC)c(OC)c1)c1ccc(C)c(C)c1 ZINC000217880738 241280510 /nfs/dbraw/zinc/28/05/10/241280510.db2.gz FJXHIDDBFYPNMN-QGZVFWFLSA-N 0 0 327.424 4.202 40 70 EIIBRN Cc1ccc(OC[C@@H](C)NC(=O)CSc2ccc(Cl)cc2)cc1 ZINC000217981741 241288663 /nfs/dbraw/zinc/28/86/63/241288663.db2.gz JVBNAMPBSKKOIN-CQSZACIVSA-N 0 0 349.883 4.324 40 70 EIIBRN CCOc1ccc(CCCNC(=O)CSCc2ccccc2)cc1 ZINC000218009295 241290812 /nfs/dbraw/zinc/29/08/12/241290812.db2.gz IUVVWGPRJBAWDP-UHFFFAOYSA-N 0 0 343.492 4.068 40 70 EIIBRN Cc1ccccc1CSCC(=O)NCc1cccc(OC(C)C)c1 ZINC000218013429 241292598 /nfs/dbraw/zinc/29/25/98/241292598.db2.gz XVGMJRMCPSORKL-UHFFFAOYSA-N 0 0 343.492 4.332 40 70 EIIBRN CN(CCNC(=O)CCSc1ccc(Cl)cc1)c1ccccc1 ZINC000218087510 241295947 /nfs/dbraw/zinc/29/59/47/241295947.db2.gz XLKSMGYACZAEQU-UHFFFAOYSA-N 0 0 348.899 4.075 40 70 EIIBRN CC(C)Oc1cccc(CNC(=O)[C@H](C)SCc2ccccc2)c1 ZINC000218064873 241296010 /nfs/dbraw/zinc/29/60/10/241296010.db2.gz DMEVSXYZURZRQH-INIZCTEOSA-N 0 0 343.492 4.412 40 70 EIIBRN COc1ccc(CCCNC(=O)[C@@H](C)Sc2ccc(C)cc2)cc1 ZINC000218136764 241299726 /nfs/dbraw/zinc/29/97/26/241299726.db2.gz OCEIJSUVQDPZSJ-MRXNPFEDSA-N 0 0 343.492 4.233 40 70 EIIBRN Cc1cccc(O[C@H](C)C(=O)NCCCc2ccccc2Cl)c1 ZINC000218683763 241339325 /nfs/dbraw/zinc/33/93/25/241339325.db2.gz QUIQLOIOTRLUSR-OAHLLOKOSA-N 0 0 331.843 4.165 40 70 EIIBRN Cc1ccc(OCC(=O)N[C@H]2CC(C)(C)Oc3ccccc32)cc1C ZINC000218721043 241340752 /nfs/dbraw/zinc/34/07/52/241340752.db2.gz ZABDROZXUJMERD-SFHVURJKSA-N 0 0 339.435 4.101 40 70 EIIBRN CCOc1ccccc1-n1ccc([C@H]2OCCN2Cc2ccccc2)c1 ZINC000216736510 535483458 /nfs/dbraw/zinc/48/34/58/535483458.db2.gz GDZHKGYLDHLDOV-JOCHJYFZSA-N 0 0 348.446 4.407 40 70 EIIBRN CC[C@H](NC(=O)[C@@H](C)Oc1ccc(OC)cc1)c1ccc(C)c(C)c1 ZINC000218752163 535825725 /nfs/dbraw/zinc/82/57/25/535825725.db2.gz PPQDTNFARJCCKD-UZLBHIALSA-N 0 0 341.451 4.347 40 70 EIIBRN COc1ccc(C(=O)N[C@@H]2CC(C)(C)Oc3cc(C)ccc32)cc1 ZINC000217844365 536758821 /nfs/dbraw/zinc/75/88/21/536758821.db2.gz AVKQDRYQQRTLLQ-QGZVFWFLSA-N 0 0 325.408 4.036 40 70 EIIBRN COc1ccc2c(c1)[C@@H](NC(=O)CCc1ccccc1)CC(C)(C)O2 ZINC000218172738 537006451 /nfs/dbraw/zinc/00/64/51/537006451.db2.gz YXNQLIFSHIIOAO-SFHVURJKSA-N 0 0 339.435 4.046 40 70 EIIBRN Cc1ccc(-c2nnc(-c3cnc(Cc4ccccc4)nc3C)o2)cc1 ZINC000216664992 241204469 /nfs/dbraw/zinc/20/44/69/241204469.db2.gz ZWMAXUXMOIDYFX-UHFFFAOYSA-N 0 0 342.402 4.401 40 70 EIIBRN Cc1ccc(CN2CCO[C@H]2c2ccn(-c3ccc(F)cc3)c2)cc1 ZINC000216737689 241208027 /nfs/dbraw/zinc/20/80/27/241208027.db2.gz PXYNQFQLKOVDDX-NRFANRHFSA-N 0 0 336.410 4.456 40 70 EIIBRN COc1cccc(-n2ccc([C@@H]3OCCN3Cc3cccc(C)c3)c2)c1 ZINC000216740517 241209125 /nfs/dbraw/zinc/20/91/25/241209125.db2.gz VZICWDPOHGMBJQ-QFIPXVFZSA-N 0 0 348.446 4.325 40 70 EIIBRN CCCOc1ccccc1CCCNC(=O)c1cccc(Cl)c1 ZINC000217852112 241279217 /nfs/dbraw/zinc/27/92/17/241279217.db2.gz RISYDXHXLGMPCB-UHFFFAOYSA-N 0 0 331.843 4.491 40 70 EIIBRN CCCOc1ccccc1CCCNC(=O)/C=C/c1ccc(F)cc1 ZINC000217912264 241283805 /nfs/dbraw/zinc/28/38/05/241283805.db2.gz SRQZGKSZVOKWBB-SDNWHVSQSA-N 0 0 341.426 4.377 40 70 EIIBRN CCCOc1ccccc1CCCNC(=O)CSc1ccccc1 ZINC000217971914 241288017 /nfs/dbraw/zinc/28/80/17/241288017.db2.gz MLMMNMKPYWYEFX-UHFFFAOYSA-N 0 0 343.492 4.317 40 70 EIIBRN Cc1ccc(OC[C@H](C)NC(=O)[C@@H](C)Sc2ccc(C)cc2)cc1 ZINC000218139169 241300067 /nfs/dbraw/zinc/30/00/67/241300067.db2.gz WITZQAPKYNCOED-DLBZAZTESA-N 0 0 343.492 4.368 40 70 EIIBRN Cc1ccc(OC[C@@H](C)NC(=O)[C@@H](C)Sc2ccc(C)cc2)cc1 ZINC000218139094 241300090 /nfs/dbraw/zinc/30/00/90/241300090.db2.gz WITZQAPKYNCOED-IAGOWNOFSA-N 0 0 343.492 4.368 40 70 EIIBRN Cc1ccc(SCCC(=O)NCCCN(C)c2ccccc2)cc1 ZINC000218152512 241301427 /nfs/dbraw/zinc/30/14/27/241301427.db2.gz YNWWUCMDLSEMNM-UHFFFAOYSA-N 0 0 342.508 4.120 40 70 EIIBRN CC[C@@H](NC(=O)CCc1ccc(C)cc1)c1ccc(OC)c(OC)c1 ZINC000218536384 241331310 /nfs/dbraw/zinc/33/13/10/241331310.db2.gz OYSQBYGQQJIJFL-GOSISDBHSA-N 0 0 341.451 4.212 40 70 EIIBRN CC(C)Oc1cccc(CCCNC(=O)Cc2ccc(Cl)cc2)c1 ZINC000218528812 535035304 /nfs/dbraw/zinc/03/53/04/535035304.db2.gz QZAQEGKCWCSZRN-UHFFFAOYSA-N 0 0 345.870 4.419 40 70 EIIBRN CC1=C[C@H](C)[C@@]2(COC(=O)NC(C)C)CO[C@@H](c3ccco3)[C@@H]1[C@H]2C ZINC000217388095 535251386 /nfs/dbraw/zinc/25/13/86/535251386.db2.gz ABFSDSQOZYJGJO-XNXQJFLXSA-N 0 0 347.455 4.320 40 70 EIIBRN CCOc1ccccc1-n1ccc([C@@H]2OCCN2Cc2ccccc2)c1 ZINC000216736461 535483591 /nfs/dbraw/zinc/48/35/91/535483591.db2.gz GDZHKGYLDHLDOV-QFIPXVFZSA-N 0 0 348.446 4.407 40 70 EIIBRN CC[C@@H](NC(=O)Cc1ccc(Cl)cc1)c1ccc(OC)c(OC)c1 ZINC000218530887 535788149 /nfs/dbraw/zinc/78/81/49/535788149.db2.gz LUFRIHYYUZFOQD-MRXNPFEDSA-N 0 0 347.842 4.167 40 70 EIIBRN CC[C@@H](NC(=O)c1ccccc1SC)c1ccc(OC)c(OC)c1 ZINC000218193948 535801045 /nfs/dbraw/zinc/80/10/45/535801045.db2.gz ANKZZHQBFZABJV-OAHLLOKOSA-N 0 0 345.464 4.307 40 70 EIIBRN COc1ccc(/C=C/C(=O)N[C@@H]2CC(C)(C)Oc3ccccc32)cc1 ZINC000217918084 536587779 /nfs/dbraw/zinc/58/77/79/536587779.db2.gz PIOJVEOVYUPQFM-LVMGUKCRSA-N 0 0 337.419 4.127 40 70 EIIBRN COc1ccccc1C(=O)N[C@@H]1CC(C)(C)Oc2cc(C)ccc21 ZINC000218168781 536999737 /nfs/dbraw/zinc/99/97/37/536999737.db2.gz BKNMSVFXGBXOLV-MRXNPFEDSA-N 0 0 325.408 4.036 40 70 EIIBRN COc1ccc2c(c1)[C@@H](NC(=O)c1ccc(Cl)cc1)CC(C)(C)O2 ZINC000217850426 537007693 /nfs/dbraw/zinc/00/76/93/537007693.db2.gz HNVLKGOGFPEPQI-INIZCTEOSA-N 0 0 345.826 4.381 40 70 EIIBRN COc1ccccc1CCCNC(=O)[C@@H](C)Sc1ccc(C)cc1 ZINC000218136415 537030291 /nfs/dbraw/zinc/03/02/91/537030291.db2.gz KJRIDLSMOVDJJB-MRXNPFEDSA-N 0 0 343.492 4.233 40 70 EIIBRN COc1ccccc1CCCNC(=O)c1ccc(Cl)cc1Cl ZINC000217854788 537030975 /nfs/dbraw/zinc/03/09/75/537030975.db2.gz PHOAFDBIAUPZRJ-UHFFFAOYSA-N 0 0 338.234 4.365 40 70 EIIBRN COc1ccccc1N1CCO[C@H]1c1ccn(-c2ccc(F)cc2)c1 ZINC000216721356 537073054 /nfs/dbraw/zinc/07/30/54/537073054.db2.gz IQMAWUOUZUBOTG-FQEVSTJZSA-N 0 0 338.382 4.160 40 70 EIIBRN COc1cccc(N2CCO[C@H]2c2ccn(-c3cccc(F)c3)c2)c1 ZINC000216725520 537125676 /nfs/dbraw/zinc/12/56/76/537125676.db2.gz HXSSVZVDIJFEJI-FQEVSTJZSA-N 0 0 338.382 4.160 40 70 EIIBRN COc1cccc(N2CCO[C@@H]2c2ccn(-c3cccc(C)c3)c2)c1 ZINC000216723300 537125790 /nfs/dbraw/zinc/12/57/90/537125790.db2.gz AMDYRVYMUJNRKK-OAQYLSRUSA-N 0 0 334.419 4.330 40 70 EIIBRN Cc1nc(Cc2ccccc2)ncc1-c1nnc(-c2ccc(F)cc2)o1 ZINC000216664794 241203895 /nfs/dbraw/zinc/20/38/95/241203895.db2.gz UEHVNYYASGMIJQ-UHFFFAOYSA-N 0 0 346.365 4.232 40 70 EIIBRN COC(=O)c1cc(C)c(OC(=O)c2ccc(C(C)C)cc2)c(C)c1 ZINC000216726399 241205676 /nfs/dbraw/zinc/20/56/76/241205676.db2.gz GVXJXQGMJFWDRR-UHFFFAOYSA-N 0 0 326.392 4.433 40 70 EIIBRN COc1cccc(-n2ccc([C@@H]3OCCN3c3ccc(F)cc3)c2)c1 ZINC000216732216 241207329 /nfs/dbraw/zinc/20/73/29/241207329.db2.gz YXMVBDJSJFOZJZ-FQEVSTJZSA-N 0 0 338.382 4.160 40 70 EIIBRN CC[C@H](NC(=O)Cc1ccc(Cl)cc1)c1ccc(OC)c(OC)c1 ZINC000218530958 241327882 /nfs/dbraw/zinc/32/78/82/241327882.db2.gz LUFRIHYYUZFOQD-INIZCTEOSA-N 0 0 347.842 4.167 40 70 EIIBRN Cc1ccccc1OCC(=O)NCCCc1ccc(C(C)C)cc1 ZINC000217829175 241277565 /nfs/dbraw/zinc/27/75/65/241277565.db2.gz AIYDKSBXRNBUCU-UHFFFAOYSA-N 0 0 325.452 4.246 40 70 EIIBRN CCCOc1ccccc1CCCNC(=O)c1ccccc1Cl ZINC000217846500 241279086 /nfs/dbraw/zinc/27/90/86/241279086.db2.gz GWGBYGGDWHNBHM-UHFFFAOYSA-N 0 0 331.843 4.491 40 70 EIIBRN COc1ccc2c(c1)[C@H](NC(=O)c1cccc(Cl)c1)CC(C)(C)O2 ZINC000217853137 241279455 /nfs/dbraw/zinc/27/94/55/241279455.db2.gz AHHZJOUWVZFJPJ-MRXNPFEDSA-N 0 0 345.826 4.381 40 70 EIIBRN CC[C@@H](NC(=O)c1ccc(OC)c(OC)c1)c1ccc(C)cc1C ZINC000217880949 241281474 /nfs/dbraw/zinc/28/14/74/241281474.db2.gz 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