smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COCCN1C(=O)/C(=C/c2cn(CC(=O)NC3CCCC3)c3ccccc23)C(=O)[N-]C1=S ZINC000006288618 554527449 /nfs/dbraw/zinc/52/74/49/554527449.db2.gz SCLYEWWSZZQLHX-LDADJPATSA-N -1 1 454.552 1.973 50 10 JDCAMM COCCN1C(=O)[N-]C(=O)[C@]2(Cc3ccccc3N3CCN(c4ccc(OC)cc4)C[C@@H]32)C1=O ZINC000009348343 555114692 /nfs/dbraw/zinc/11/46/92/555114692.db2.gz UCFBAGNHTPSGON-PXDATVDWSA-N -1 1 464.522 1.658 50 10 JDCAMM Cc1c2ccc([O-])c(O)c2oc(=O)c1CC(=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 ZINC000009435312 555206198 /nfs/dbraw/zinc/20/61/98/555206198.db2.gz GULVEVUQDYPBJP-FQEVSTJZSA-N -1 1 480.473 1.566 50 10 JDCAMM COc1ccc(N2CCN3c4ccc([N+](=O)[O-])cc4C[C@@]4(C(=O)[N-]C(=O)N(C)C4=O)[C@@H]3C2)cc1 ZINC000016971581 556192239 /nfs/dbraw/zinc/19/22/39/556192239.db2.gz IRUXAIBRSDFDEW-CVDCTZTESA-N -1 1 465.466 1.549 50 10 JDCAMM O=c1cc(CN2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c2cc(O)c([O-])cc2o1 ZINC000025315321 556208274 /nfs/dbraw/zinc/20/82/74/556208274.db2.gz LJGVEBDYZYEXQX-UHFFFAOYSA-N -1 1 474.491 1.482 50 10 JDCAMM COc1ccc(N2CCN3c4ccc(NC(C)=O)cc4CC4(C(=O)[N-]C(=O)NC4=O)[C@H]3C2)cc1 ZINC000018060298 556281502 /nfs/dbraw/zinc/28/15/02/556281502.db2.gz RWYBSKJUTJADBE-HXUWFJFHSA-N -1 1 463.494 1.257 50 10 JDCAMM Cc1[n-]n(-c2ccc(Cl)cc2)c(=O)c1C=Nc1ccc(S(=O)(=O)NC(CO)(CO)CO)cc1 ZINC000101148871 569784586 /nfs/dbraw/zinc/78/45/86/569784586.db2.gz VJEPSSJIQCFVRI-VXLYETTFSA-N -1 1 494.957 1.053 50 10 JDCAMM CCC(=O)Nc1ccc2c(c1)CC1(C(=O)[N-]C(=O)NC1=O)[C@H]1CN(c3ccc(OC)cc3)CCN21 ZINC000018210385 521216997 /nfs/dbraw/zinc/21/69/97/521216997.db2.gz WPURZNKHMWVLOX-HXUWFJFHSA-N -1 1 477.521 1.647 50 10 JDCAMM CCN1C(=O)/C(=C/c2c(C)n(CC(=O)NC[C@H]3CCCO3)c3ccccc23)C(=O)[N-]C1=S ZINC000002178843 554078791 /nfs/dbraw/zinc/07/87/91/554078791.db2.gz AMKFXZQNTYUFQD-CLXYIWAZSA-N -1 1 454.552 1.892 50 10 JDCAMM CCOc1cc(C=C2C(=O)[N-]C(=S)NC2=O)ccc1OS(=O)(=O)c1ccc(OC)cc1 ZINC000002789075 554345865 /nfs/dbraw/zinc/34/58/65/554345865.db2.gz QNXDSDDRKIKKPP-UHFFFAOYSA-N -1 1 462.505 1.776 50 10 JDCAMM O=C1[N-]C(=S)NC(=O)C1=CNc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCCC1 ZINC000008826451 554716318 /nfs/dbraw/zinc/71/63/18/554716318.db2.gz WBYCEVMJBZRKSD-UHFFFAOYSA-N -1 1 477.612 1.678 50 10 JDCAMM CC(C)OC(=O)C(=C([O-])C(F)(F)F)c1cc(NS(C)(=O)=O)ccc1NS(C)(=O)=O ZINC000008870406 554765410 /nfs/dbraw/zinc/76/54/10/554765410.db2.gz KFQZUAWSCSMCGI-GFCCVEGCSA-N -1 1 460.452 1.596 50 10 JDCAMM Cc1c2ccc([O-])c(O)c2oc(=O)c1CC(=O)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 ZINC000009435313 555206277 /nfs/dbraw/zinc/20/62/77/555206277.db2.gz GULVEVUQDYPBJP-HXUWFJFHSA-N -1 1 480.473 1.566 50 10 JDCAMM Cc1cc2nc3c(=O)[n-]c(=O)nc-3[nH]c2cc1NC=C1C(=O)NC(=O)N(Cc2ccccc2)C1=O ZINC000020151849 555668851 /nfs/dbraw/zinc/66/88/51/555668851.db2.gz RKNXFCXKXBBBNY-LCYFTJDESA-N -1 1 471.433 1.455 50 10 JDCAMM O=C(NCCN1CCOCC1)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O ZINC000025499942 556217999 /nfs/dbraw/zinc/21/79/99/556217999.db2.gz KRGSGCRCPVLXIV-UHFFFAOYSA-N -1 1 450.473 1.163 50 10 JDCAMM COc1cc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc(Br)c1OS(=O)(=O)c1ccccc1 ZINC000002833244 554368480 /nfs/dbraw/zinc/36/84/80/554368480.db2.gz OLUMTRSJYHMGQU-UHFFFAOYSA-N -1 1 481.280 1.975 50 10 JDCAMM COc1cc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc(Br)c1OS(=O)(=O)c1ccccc1 ZINC000002833244 554368482 /nfs/dbraw/zinc/36/84/82/554368482.db2.gz OLUMTRSJYHMGQU-UHFFFAOYSA-N -1 1 481.280 1.975 50 10 JDCAMM CCN1CCN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(CCCC(=O)[O-])C2=O)CC1 ZINC000013427263 555400210 /nfs/dbraw/zinc/40/02/10/555400210.db2.gz MOCLXCRDVZSQPI-PEZBUJJGSA-N -1 1 487.607 1.902 50 10 JDCAMM COc1cc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc(Br)c1OCc1c(C)no[n+]1[O-] ZINC000001208757 194070644 /nfs/dbraw/zinc/07/06/44/194070644.db2.gz WOHPLOKDTOMANX-UHFFFAOYSA-N -1 1 453.205 1.556 50 10 JDCAMM COc1cc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc(Br)c1OCc1c(C)no[n+]1[O-] ZINC000001208757 194070647 /nfs/dbraw/zinc/07/06/47/194070647.db2.gz WOHPLOKDTOMANX-UHFFFAOYSA-N -1 1 453.205 1.556 50 10 JDCAMM CCOc1cc(C=C2C(=O)NC(=O)NC2=O)cc(I)c1OCC(=O)[O-] ZINC000016246762 520622283 /nfs/dbraw/zinc/62/22/83/520622283.db2.gz MOBGNSALNZEPCL-UHFFFAOYSA-N -1 1 460.180 1.743 50 10 JDCAMM COCCN1C(=O)/C(=C/c2cn(CC(=O)N3CCCCC3)c3ccccc23)C(=O)[N-]C1=S ZINC000006288607 554527445 /nfs/dbraw/zinc/52/74/45/554527445.db2.gz HBMVXRUMEQTYFC-QGOAFFKASA-N -1 1 454.552 1.927 50 10 JDCAMM CCN1C(=O)C(=Cc2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@H]2CCCN32)C(=O)[N-]C1=S ZINC000009348594 555114972 /nfs/dbraw/zinc/11/49/72/555114972.db2.gz SSHZGLYTPFHBTA-JBXOJTMHSA-N -1 1 495.561 1.306 50 10 JDCAMM COc1ccc(N2CCN3c4ccc([N+](=O)[O-])cc4C[C@]4(C(=O)[N-]C(=O)N(C)C4=O)[C@H]3C2)cc1 ZINC000009430888 555199331 /nfs/dbraw/zinc/19/93/31/555199331.db2.gz IRUXAIBRSDFDEW-AUSIDOKSSA-N -1 1 465.466 1.549 50 10 JDCAMM COCCN1C(=O)[N-]C(=O)[C@@]2(Cc3ccccc3N3CCN(c4ccc(OC)cc4)C[C@@H]32)C1=O ZINC000009433866 555204275 /nfs/dbraw/zinc/20/42/75/555204275.db2.gz UCFBAGNHTPSGON-BWKNWUBXSA-N -1 1 464.522 1.658 50 10 JDCAMM CCOC(=O)C1=C(CC)Nc2ccccc2N=C1NC=C1C(=O)[N-]C(=S)N(CCOC)C1=O ZINC000009545055 555337745 /nfs/dbraw/zinc/33/77/45/555337745.db2.gz FGRSEKONNRHGQK-OUKQBFOZSA-N -1 1 471.539 1.733 50 10 JDCAMM Cn1cc(S(=O)(=O)Nc2cc(Sc3nc[nH]n3)c([O-])c3ccccc23)c(=O)n(C)c1=O ZINC000038488522 569802242 /nfs/dbraw/zinc/80/22/42/569802242.db2.gz NPNASHCWTSCCQI-UHFFFAOYSA-N -1 1 460.497 1.013 50 10 JDCAMM COCCN1C(=O)[N-]C(=O)[C@]2(Cc3ccccc3N3CCN(c4ccc(OC)cc4)C[C@H]32)C1=O ZINC000229894899 570041824 /nfs/dbraw/zinc/04/18/24/570041824.db2.gz UCFBAGNHTPSGON-SQJMNOBHSA-N -1 1 464.522 1.658 50 10 JDCAMM Cc1[n-]n(-c2ccc(C)c(C)c2)c(=O)c1C=Nc1ccc(S(=O)(=O)N(CCO)CCO)cc1 ZINC000095470970 520893764 /nfs/dbraw/zinc/89/37/64/520893764.db2.gz HMVPGNXHFMGNCN-PXLXIMEGSA-N -1 1 472.567 1.997 50 10 JDCAMM CC(C)OC(=O)C(=C([O-])C(F)(F)F)c1cc(NS(C)(=O)=O)ccc1NS(C)(=O)=O ZINC000008870405 554765424 /nfs/dbraw/zinc/76/54/24/554765424.db2.gz KFQZUAWSCSMCGI-LBPRGKRZSA-N -1 1 460.452 1.596 50 10 JDCAMM COc1ccc(N2CCN3c4ccc(NC(C)=O)cc4CC4(C(=O)[N-]C(=O)NC4=O)[C@@H]3C2)cc1 ZINC000009347948 555114072 /nfs/dbraw/zinc/11/40/72/555114072.db2.gz RWYBSKJUTJADBE-FQEVSTJZSA-N -1 1 463.494 1.257 50 10 JDCAMM COC(=O)c1c(C)c(C(=O)Nc2ccccc2OC)sc1NC=C1C(=O)[N-]C(=S)NC1=O ZINC000040476931 569829531 /nfs/dbraw/zinc/82/95/31/569829531.db2.gz KYOSNCCLDMPABC-UHFFFAOYSA-N -1 1 474.520 1.931 50 10 JDCAMM O=C(CCC(=O)N1CCOCC1)N1CCc2cc(S(=O)(=O)[N-]c3ccc4c(c3)OCO4)ccc21 ZINC000035399093 526380448 /nfs/dbraw/zinc/38/04/48/526380448.db2.gz JIJUTDSIIYLAHG-UHFFFAOYSA-N -1 1 487.534 1.744 50 10 JDCAMM CCOC(=O)COc1cc(Br)c(C=C2C(=O)[N-]C(=S)NC2=O)cc1OCC ZINC000000684807 553756013 /nfs/dbraw/zinc/75/60/13/553756013.db2.gz DJBYZQKRFOTESW-UHFFFAOYSA-N -1 1 457.302 1.704 50 10 JDCAMM CCN1C(=O)/C(=C/c2c(C)n(CC(=O)NC[C@@H]3CCCO3)c3ccccc23)C(=O)[N-]C1=S ZINC000002178846 554078781 /nfs/dbraw/zinc/07/87/81/554078781.db2.gz AMKFXZQNTYUFQD-LZNAANCOSA-N -1 1 454.552 1.892 50 10 JDCAMM COc1ccc(S(=O)(=O)Oc2ccc(/C=C3/C(=O)[N-]C(=O)NC3=O)cc2Br)cc1 ZINC000002784948 554343716 /nfs/dbraw/zinc/34/37/16/554343716.db2.gz RCLPCEBAQRSMGL-UHFFFAOYSA-N -1 1 481.280 1.975 50 10 JDCAMM COc1ccc(S(=O)(=O)Oc2ccc(/C=C3\C(=O)[N-]C(=O)NC3=O)cc2Br)cc1 ZINC000002784948 554343717 /nfs/dbraw/zinc/34/37/17/554343717.db2.gz RCLPCEBAQRSMGL-UHFFFAOYSA-N -1 1 481.280 1.975 50 10 JDCAMM COc1ccc(C=C2C(=O)[N-]C(=S)NC2=O)cc1OS(=O)(=O)c1ccc(NC(C)=O)cc1 ZINC000002805988 554356365 /nfs/dbraw/zinc/35/63/65/554356365.db2.gz AJSPMDUXBMDDLM-UHFFFAOYSA-N -1 1 475.504 1.336 50 10 JDCAMM CCN1C(=O)C(=Cc2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@@H]2CCCN32)C(=O)[N-]C1=S ZINC000009348596 555115032 /nfs/dbraw/zinc/11/50/32/555115032.db2.gz SSHZGLYTPFHBTA-HKBKRHGFSA-N -1 1 495.561 1.306 50 10 JDCAMM CCN1CCN(c2nc3c(C)cccn3c(=O)c2/C=C2\SC(=S)N(CCC(=O)[O-])C2=O)CC1 ZINC000013427265 555400319 /nfs/dbraw/zinc/40/03/19/555400319.db2.gz LGUFMPQNTXHJKA-SSZFMOIBSA-N -1 1 487.607 1.821 50 10 JDCAMM CCN1CCN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(CCC(=O)[O-])C2=O)CC1 ZINC000013427261 555400349 /nfs/dbraw/zinc/40/03/49/555400349.db2.gz OKAVLQNDNBMBFB-SQFISAMPSA-N -1 1 473.580 1.512 50 10 JDCAMM COC(=O)Cc1c(C(=O)OC)sc2[n-]c(CN3CCN(c4ccc(OC)cc4)CC3)nc(=O)c12 ZINC000032739721 556479913 /nfs/dbraw/zinc/47/99/13/556479913.db2.gz PIXLYBGCELXUHD-UHFFFAOYSA-N -1 1 486.550 1.818 50 10 JDCAMM COc1cc(NS(=O)(=O)c2ccc(NC=C3C(=O)[N-]C(=O)N(c4ccccc4)C3=O)cc2)ncn1 ZINC000095471071 569723273 /nfs/dbraw/zinc/72/32/73/569723273.db2.gz MWHSTXAHDJQULT-ATVHPVEESA-N -1 1 494.489 1.865 50 10 JDCAMM COCCN1C(=O)[N-]C(=O)[C@@]2(Cc3ccccc3N3CCN(c4ccc(OC)cc4)C[C@H]32)C1=O ZINC000229894894 570041768 /nfs/dbraw/zinc/04/17/68/570041768.db2.gz UCFBAGNHTPSGON-OFVILXPXSA-N -1 1 464.522 1.658 50 10 JDCAMM O=C(Cn1cc(C=C2C(=O)[N-]C(=S)N(Cc3ccco3)C2=O)c2ccccc21)N1CCOCC1 ZINC000016266339 527364026 /nfs/dbraw/zinc/36/40/26/527364026.db2.gz PAFIWCFDXDXKQB-UNOMPAQXSA-N -1 1 478.530 1.920 50 10 JDCAMM CN1C(=O)NC(=O)/C(=C\c2cc(Br)c(OCC(=O)[O-])c(Br)c2)C1=O ZINC000009310984 555087319 /nfs/dbraw/zinc/08/73/19/555087319.db2.gz NPXDOZGVYPHOSN-FARCUNLSSA-N -1 1 462.050 1.767 50 10 JDCAMM COc1ccc(N2CCN3c4ccc([N+](=O)[O-])cc4CC4(C(=O)[N-]C(=O)NC4=O)[C@@H]3C2)cc1 ZINC000016996040 556198953 /nfs/dbraw/zinc/19/89/53/556198953.db2.gz CGKBPJJOOSSWKR-SFHVURJKSA-N -1 1 451.439 1.207 50 10 JDCAMM CCC(=O)Nc1ccc2c(c1)CC1(C(=O)[N-]C(=O)NC1=O)[C@@H]1CN(c3ccc(OC)cc3)CCN21 ZINC000018089379 556286318 /nfs/dbraw/zinc/28/63/18/556286318.db2.gz WPURZNKHMWVLOX-FQEVSTJZSA-N -1 1 477.521 1.647 50 10 JDCAMM CN1CCN(S(=O)(=O)N2CCN(Cc3c4c(C(=O)c5ccco5)coc4ccc3[O-])CC2)CC1 ZINC000218569793 569883401 /nfs/dbraw/zinc/88/34/01/569883401.db2.gz PIZZJYHQQOLRSO-UHFFFAOYSA-N -1 1 488.566 1.572 50 10 JDCAMM CCOC(=O)C1=C(CC)Nc2ccccc2N=C1NC=C1C(=O)[N-]C(=S)N(CCOC)C1=O ZINC000102908531 130384579 /nfs/dbraw/zinc/38/45/79/130384579.db2.gz FGRSEKONNRHGQK-SEYXRHQNSA-N -1 1 471.539 1.733 50 10 JDCAMM O=C1[N-]C(=O)/C(=C/c2ccc(OS(=O)(=O)c3ccccc3)c(Br)c2)C(=O)N1 ZINC000002828820 554367422 /nfs/dbraw/zinc/36/74/22/554367422.db2.gz CYXNDDXOOBNRSA-UHFFFAOYSA-N -1 1 451.254 1.966 50 10 JDCAMM O=C1[N-]C(=O)/C(=C\c2ccc(OS(=O)(=O)c3ccccc3)c(Br)c2)C(=O)N1 ZINC000002828820 554367425 /nfs/dbraw/zinc/36/74/25/554367425.db2.gz CYXNDDXOOBNRSA-UHFFFAOYSA-N -1 1 451.254 1.966 50 10 JDCAMM COc1ccc(N2CCN3c4ccc([N+](=O)[O-])cc4C[C@@]4(C(=O)[N-]C(=O)N(C)C4=O)[C@H]3C2)cc1 ZINC000009430890 555199335 /nfs/dbraw/zinc/19/93/35/555199335.db2.gz IRUXAIBRSDFDEW-XXBNENTESA-N -1 1 465.466 1.549 50 10 JDCAMM O=C1[N-]C(=O)N(c2ccc(I)cc2)C(=O)C1=CNCCCN1CCOCC1 ZINC000020291695 555761949 /nfs/dbraw/zinc/76/19/49/555761949.db2.gz BGJSZUYLVHMBSQ-NTCAYCPXSA-N -1 1 484.294 1.070 50 10 JDCAMM Cc1[n-]n(-c2ccc(C)c(C)c2)c(=O)c1C=Nc1ccc(S(=O)(=O)NC(CO)(CO)CO)cc1 ZINC000016312055 556134529 /nfs/dbraw/zinc/13/45/29/556134529.db2.gz LWCLIFRRYGWPGQ-SRZZPIQSSA-N -1 1 488.566 1.016 50 10 JDCAMM CCN1CCN(c2nc3ccc(C)cn3c(=O)c2/C=C2\SC(=S)N(CCC(=O)[O-])C2=O)CC1 ZINC000026841206 556264136 /nfs/dbraw/zinc/26/41/36/556264136.db2.gz MSSPJTMAEURBOT-VBKFSLOCSA-N -1 1 487.607 1.821 50 10 JDCAMM