smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)[N-]S(=O)(=O)c1ccc(N2CCC(F)(F)[C@@]3(CCN(Cc4ccccn4)C3)C2)nc1 ZINC001164912951 721731612 /nfs/dbraw/zinc/73/16/12/721731612.db2.gz RQJMFGMXOXDXPV-HXUWFJFHSA-N -1 3 465.526 2.039 20 0 JEADHM FC(F)(c1cc(Cl)nc(=S)[n-]1)N1CCO[C@@]2(C1)COCCN(Cc1cccnc1)C2 ZINC001164915183 721791274 /nfs/dbraw/zinc/79/12/74/721791274.db2.gz JNNFEIIXKRHISS-SFHVURJKSA-N -1 3 457.934 2.466 20 0 JEADHM O=C([O-])c1nnc(Cl)cc1C(F)(F)N1CC[C@H]2CN(Cc3cccnc3)CCO[C@@H]2C1 ZINC001164977137 722158445 /nfs/dbraw/zinc/15/84/45/722158445.db2.gz XMKBCFPPSVGEGO-GOEBONIOSA-N -1 3 453.877 2.495 20 0 JEADHM COC(=O)c1cc2c([n-]1)nc(Cl)nc2N1CCO[C@]2(C1)COCCN(Cc1csc(C)n1)C2 ZINC001164925128 721829712 /nfs/dbraw/zinc/82/97/12/721829712.db2.gz YDSRMLYASCIXPY-OAQYLSRUSA-N -1 3 492.989 2.271 20 0 JEADHM O=C(NC[C@H]1Cn2ccnc2CN(C(F)(F)c2cc(Cl)nc(=S)[n-]2)C1)c1ccnnc1 ZINC001165006536 722241444 /nfs/dbraw/zinc/24/14/44/722241444.db2.gz ZKEXKYKPIWTMRK-NSHDSACASA-N -1 3 466.905 2.017 20 0 JEADHM COC(=O)c1cc2c([n-]1)nc(Cl)nc2N1CC[C@@]2(C1)CN(c1cccc(F)c1)C(=O)CN2C ZINC001165005835 722265865 /nfs/dbraw/zinc/26/58/65/722265865.db2.gz DNONTPVXWSHFIE-JOCHJYFZSA-N -1 3 472.908 2.465 20 0 JEADHM NC(=O)[C@@H]1CCCN1C1CCN(C(=O)c2ccc(S(=O)(=O)[N-]c3ccccc3)cc2)CC1 ZINC000058172945 195371083 /nfs/dbraw/zinc/37/10/83/195371083.db2.gz UJOUUPFEDJLXJK-NRFANRHFSA-N -1 3 456.568 2.042 20 0 JEADHM O=C(N[C@H]1CCO[C@]2(CCN(C(F)(F)c3cc(Cl)nc(=S)[n-]3)C2)C1)c1cnccn1 ZINC001164871153 721214090 /nfs/dbraw/zinc/21/40/90/721214090.db2.gz IQGKDRHTKSANSJ-APPDUMDISA-N -1 3 456.906 2.312 20 0 JEADHM O=C(NC[C@@H]1CC[C@@H]2[C@H]1OCCN2C(F)(F)c1cc(Cl)nc(=S)[n-]1)c1ccnnc1 ZINC001164880487 721323151 /nfs/dbraw/zinc/32/31/51/721323151.db2.gz XTVJUXUUELCPAP-NVBFEUDRSA-N -1 3 456.906 2.167 20 0 JEADHM O=C(NC[C@@H]1CC[C@H]2[C@H]1OCCN2C(F)(F)c1cc(Cl)nc(=S)[n-]1)c1ccnnc1 ZINC001164880489 721323172 /nfs/dbraw/zinc/32/31/72/721323172.db2.gz XTVJUXUUELCPAP-WBIUFABUSA-N -1 3 456.906 2.167 20 0 JEADHM O=C(N[C@H]1CCO[C@@]2(CCN(C(F)(F)c3cc(Cl)nc(=S)[n-]3)C2)C1)c1cnccn1 ZINC001164871157 721214324 /nfs/dbraw/zinc/21/43/24/721214324.db2.gz IQGKDRHTKSANSJ-GTNSWQLSSA-N -1 3 456.906 2.312 20 0 JEADHM O=C(NCc1cc(=O)n2c(n1)CN(C(F)(F)c1cc(Cl)nc(=S)[n-]1)CCC2)c1ccco1 ZINC001164889093 721471461 /nfs/dbraw/zinc/47/14/61/721471461.db2.gz HSWMYATVKAXDSJ-UHFFFAOYSA-N -1 3 482.900 2.454 20 0 JEADHM O=C([O-])c1nnc(Cl)cc1C(F)(F)N1CC[C@@H]2CN(Cc3cccnc3)CCO[C@@H]2C1 ZINC001164977136 722157975 /nfs/dbraw/zinc/15/79/75/722157975.db2.gz XMKBCFPPSVGEGO-GDBMZVCRSA-N -1 3 453.877 2.495 20 0 JEADHM CNC1CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(-c4nc(N)c(F)cc4F)c3c2Br)C1 ZINC000001487094 553977342 /nfs/dbraw/zinc/97/73/42/553977342.db2.gz LQDVQPGHLHYNSA-UHFFFAOYSA-N -1 3 498.259 2.254 20 0 JEADHM CCOc1ccc([N-]S(=O)(=O)c2cccnc2N2CCC3(CCCN3CC(=O)NC)CC2)cc1 ZINC001164686799 719734330 /nfs/dbraw/zinc/73/43/30/719734330.db2.gz TYFPMADAWQRDCJ-UHFFFAOYSA-N -1 3 487.626 2.462 20 0 JEADHM CC(=O)N1CC(=O)N(c2cccnc2)C[C@@]12CCN(C(F)(F)c1cc(Cl)nc(=S)[n-]1)C2 ZINC001164861595 721036777 /nfs/dbraw/zinc/03/67/77/721036777.db2.gz ISGBGUJCTRZEOX-SFHVURJKSA-N -1 3 468.917 2.203 20 0 JEADHM O=C([O-])c1nnc(Cl)cc1C(F)(F)N1CC[C@H]2CN(Cc3cccnc3)CCO[C@H]2C1 ZINC001164977138 722157745 /nfs/dbraw/zinc/15/77/45/722157745.db2.gz XMKBCFPPSVGEGO-HOCLYGCPSA-N -1 3 453.877 2.495 20 0 JEADHM O=C([O-])c1nnc(Cl)cc1C(F)(F)N1CC[C@@H]2CN(Cc3cccnc3)CCO[C@H]2C1 ZINC001164977139 722158134 /nfs/dbraw/zinc/15/81/34/722158134.db2.gz XMKBCFPPSVGEGO-ZBFHGGJFSA-N -1 3 453.877 2.495 20 0 JEADHM CCOc1ccc([N-]S(=O)(=O)c2cccnc2N2CCN3C[C@H](Oc4cncnc4)C[C@H]3C2)cc1 ZINC001164739864 720741399 /nfs/dbraw/zinc/74/13/99/720741399.db2.gz JBGXNGIYNPNAKA-PZJWPPBQSA-N -1 3 496.593 2.413 20 0 JEADHM CC(=O)N1CC(=O)N(c2cccnc2)C[C@]12CCN(C(F)(F)c1cc(Cl)nc(=S)[n-]1)C2 ZINC001164861568 721036756 /nfs/dbraw/zinc/03/67/56/721036756.db2.gz ISGBGUJCTRZEOX-GOSISDBHSA-N -1 3 468.917 2.203 20 0 JEADHM COC(=O)c1cc2c([n-]1)nc(Cl)nc2N1CC[C@]2(C1)CN(c1cccc(F)c1)C(=O)CN2C ZINC001165005836 722265814 /nfs/dbraw/zinc/26/58/14/722265814.db2.gz DNONTPVXWSHFIE-QFIPXVFZSA-N -1 3 472.908 2.465 20 0 JEADHM CN(C)C(=O)N1CC2(CCN(C(F)(F)c3cc(Cl)nc(=S)[n-]3)CC2)[C@]2(CCN(C)C2=O)C1 ZINC001164715036 720162180 /nfs/dbraw/zinc/16/21/80/720162180.db2.gz SFLXEBKYSBDXRV-LJQANCHMSA-N -1 3 488.992 2.396 20 0 JEADHM CN(C)C(=O)N1CC2(CCN(C(F)(F)c3cc(Cl)nc(=S)[n-]3)CC2)[C@@]2(CCN(C)C2=O)C1 ZINC001164715032 720162730 /nfs/dbraw/zinc/16/27/30/720162730.db2.gz SFLXEBKYSBDXRV-IBGZPJMESA-N -1 3 488.992 2.396 20 0 JEADHM CCOc1ccc([N-]S(=O)(=O)c2cccnc2N2CCN3C[C@@H](Oc4cncnc4)C[C@@H]3C2)cc1 ZINC001164739861 720741945 /nfs/dbraw/zinc/74/19/45/720741945.db2.gz JBGXNGIYNPNAKA-CTNGQTDRSA-N -1 3 496.593 2.413 20 0 JEADHM CCOc1ccc([N-]S(=O)(=O)c2cccnc2N2CCN3C[C@H](Oc4cncnc4)C[C@@H]3C2)cc1 ZINC001164739865 720741986 /nfs/dbraw/zinc/74/19/86/720741986.db2.gz JBGXNGIYNPNAKA-TZIWHRDSSA-N -1 3 496.593 2.413 20 0 JEADHM CNC(=O)c1ccc(CN(C(=O)CC[N-]S(=O)(=O)c2ccc(F)c(F)c2)C2CC2)cc1 ZINC000046566583 521807072 /nfs/dbraw/zinc/80/70/72/521807072.db2.gz OWHVMHZBKNNGCX-UHFFFAOYSA-N -1 3 451.495 2.184 20 0 JEADHM O=C(N[C@@H]1CCO[C@@]2(CCN(C(F)(F)c3cc(Cl)nc(=S)[n-]3)C2)C1)c1cnccn1 ZINC001164871155 721214382 /nfs/dbraw/zinc/21/43/82/721214382.db2.gz IQGKDRHTKSANSJ-DIFFPNOSSA-N -1 3 456.906 2.312 20 0 JEADHM O=C(N[C@@H]1CCO[C@]2(CCN(C(F)(F)c3cc(Cl)nc(=S)[n-]3)C2)C1)c1cnccn1 ZINC001164871158 721214458 /nfs/dbraw/zinc/21/44/58/721214458.db2.gz IQGKDRHTKSANSJ-PIGZYNQJSA-N -1 3 456.906 2.312 20 0 JEADHM O=C(NC[C@@H]1Cn2ccnc2CN(C(F)(F)c2cc(Cl)nc(=S)[n-]2)C1)c1ccnnc1 ZINC001165006535 722241494 /nfs/dbraw/zinc/24/14/94/722241494.db2.gz ZKEXKYKPIWTMRK-LLVKDONJSA-N -1 3 466.905 2.017 20 0 JEADHM O=C1O[C@@H](C[N-]S(=O)(=O)c2ccc(Cl)s2)CN1c1ccc(N2CCOCC2=O)cc1 ZINC000013673249 562982857 /nfs/dbraw/zinc/98/28/57/562982857.db2.gz CJUFNXYJEONNDC-AWEZNQCLSA-N -1 3 471.944 2.068 20 0 JEADHM CC(=O)[N-]S(=O)(=O)c1ccc(N2CCC(F)(F)[C@]3(CCN(Cc4ccccn4)C3)C2)nc1 ZINC001164912950 721732195 /nfs/dbraw/zinc/73/21/95/721732195.db2.gz RQJMFGMXOXDXPV-FQEVSTJZSA-N -1 3 465.526 2.039 20 0 JEADHM COC(=O)c1cc2c([n-]1)nc(Cl)nc2N1CCO[C@@]2(C1)COCCN(Cc1csc(C)n1)C2 ZINC001164925126 721829625 /nfs/dbraw/zinc/82/96/25/721829625.db2.gz YDSRMLYASCIXPY-NRFANRHFSA-N -1 3 492.989 2.271 20 0 JEADHM C[C@@H]1N(c2cnn(C)c2)C(=O)COC12CCN(C(F)(F)c1cc(Cl)nc(=S)[n-]1)CC2 ZINC001164683383 719690945 /nfs/dbraw/zinc/69/09/45/719690945.db2.gz FTTOYFYZBFVNEM-NSHDSACASA-N -1 3 458.922 2.488 20 0 JEADHM C[C@H]1N(c2cnn(C)c2)C(=O)COC12CCN(C(F)(F)c1cc(Cl)nc(=S)[n-]1)CC2 ZINC001164683374 719690966 /nfs/dbraw/zinc/69/09/66/719690966.db2.gz FTTOYFYZBFVNEM-LLVKDONJSA-N -1 3 458.922 2.488 20 0 JEADHM O=C(N[C@@H]1CN(C(F)(F)c2cc(Cl)nc(=S)[n-]2)C[C@@H]2CCCO[C@H]12)c1cnccn1 ZINC001164710581 720054125 /nfs/dbraw/zinc/05/41/25/720054125.db2.gz FEEACCWULPNROQ-NVBFEUDRSA-N -1 3 456.906 2.167 20 0 JEADHM O=C(COC[C@@H]1Cn2ccnc2CN(C(F)(F)c2cc(Cl)nc(=S)[n-]2)C1)N1CCCC1 ZINC001164905132 721582282 /nfs/dbraw/zinc/58/22/82/721582282.db2.gz SOFYVKGFIGHWCX-CYBMUJFWSA-N -1 3 472.949 2.436 20 0 JEADHM O=C(COC[C@H]1Cn2ccnc2CN(C(F)(F)c2cc(Cl)nc(=S)[n-]2)C1)N1CCCC1 ZINC001164905133 721582420 /nfs/dbraw/zinc/58/24/20/721582420.db2.gz SOFYVKGFIGHWCX-ZDUSSCGKSA-N -1 3 472.949 2.436 20 0 JEADHM O=C(c1cnccn1)N1CCOC2(CCN(C(F)(F)c3cc(Cl)nc(=S)[n-]3)CC2)C1 ZINC001165014026 721759554 /nfs/dbraw/zinc/75/95/54/721759554.db2.gz VUWLYVRFXFDAAS-UHFFFAOYSA-N -1 3 456.906 2.265 20 0 JEADHM COC(=O)c1cc2c([n-]1)nc(Cl)nc2N1CCC2(CC1)COCCN2Cc1ccn(C)n1 ZINC001164936219 721906661 /nfs/dbraw/zinc/90/66/61/721906661.db2.gz NDHXLZKZMAWMFC-UHFFFAOYSA-N -1 3 459.938 2.003 20 0 JEADHM O=C(N[C@@H]1CN(C(F)(F)c2cc(Cl)nc(=S)[n-]2)C[C@H]2CCCO[C@@H]21)c1cnccn1 ZINC001164710575 720054337 /nfs/dbraw/zinc/05/43/37/720054337.db2.gz FEEACCWULPNROQ-HCKVZZMMSA-N -1 3 456.906 2.167 20 0 JEADHM Cn1cccc1C(=O)NCc1cn2c(n1)CN(C(F)(F)c1cc(Cl)nc(=S)[n-]1)CC2 ZINC001164870927 721200848 /nfs/dbraw/zinc/20/08/48/721200848.db2.gz XOSXMRQJFFRIJF-UHFFFAOYSA-N -1 3 453.906 2.449 20 0 JEADHM CNC(=O)CN1CCCC12CCN(c1ncccc1S(=O)(=O)[N-]c1cccc(F)c1)CC2 ZINC001164690245 719748836 /nfs/dbraw/zinc/74/88/36/719748836.db2.gz WPLKAQKQHSPEBB-UHFFFAOYSA-N -1 3 461.563 2.202 20 0 JEADHM O=C(N[C@@H]1CN(C(F)(F)c2cc(Cl)nc(=S)[n-]2)C[C@H]2CCCO[C@H]21)c1cnccn1 ZINC001164710577 720054560 /nfs/dbraw/zinc/05/45/60/720054560.db2.gz FEEACCWULPNROQ-IXPVHAAZSA-N -1 3 456.906 2.167 20 0 JEADHM O=C(NC[C@@H]1CC[C@@H]2[C@@H]1OCCN2C(F)(F)c1cc(Cl)nc(=S)[n-]1)c1ccnnc1 ZINC001164880485 721323349 /nfs/dbraw/zinc/32/33/49/721323349.db2.gz XTVJUXUUELCPAP-JVLSTEMRSA-N -1 3 456.906 2.167 20 0 JEADHM CCOc1ccc([N-]S(=O)(=O)c2cccnc2N2CCN3C[C@@H](Oc4cncnc4)C[C@H]3C2)cc1 ZINC001164739863 720741153 /nfs/dbraw/zinc/74/11/53/720741153.db2.gz JBGXNGIYNPNAKA-FPOVZHCZSA-N -1 3 496.593 2.413 20 0 JEADHM O=C(NC[C@@H]1CC[C@H]2[C@@H]1OCCN2C(F)(F)c1cc(Cl)nc(=S)[n-]1)c1ccnnc1 ZINC001164880483 721323199 /nfs/dbraw/zinc/32/31/99/721323199.db2.gz XTVJUXUUELCPAP-ITDIGPHOSA-N -1 3 456.906 2.167 20 0 JEADHM FC(F)(c1cc(Cl)nc(=S)[n-]1)N1CCO[C@]2(C1)COCCN(Cc1cccnc1)C2 ZINC001164915182 721790925 /nfs/dbraw/zinc/79/09/25/721790925.db2.gz JNNFEIIXKRHISS-GOSISDBHSA-N -1 3 457.934 2.466 20 0 JEADHM O=C(N[C@@H]1CN(C(F)(F)c2cc(Cl)nc(=S)[n-]2)C[C@@H]2CCCO[C@@H]12)c1cnccn1 ZINC001164710579 720054724 /nfs/dbraw/zinc/05/47/24/720054724.db2.gz FEEACCWULPNROQ-JVLSTEMRSA-N -1 3 456.906 2.167 20 0 JEADHM NC(=O)[C@H]1CCCN1C1CCN(C(=O)c2ccc(S(=O)(=O)[N-]c3ccccc3)cc2)CC1 ZINC000058172944 195371207 /nfs/dbraw/zinc/37/12/07/195371207.db2.gz UJOUUPFEDJLXJK-OAQYLSRUSA-N -1 3 456.568 2.042 20 0 JEADHM