smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CSCc1ccc(C(=O)NCc2c[nH]c(=O)[n-]c2=O)o1 ZINC000217141733 351944675 /nfs/dbraw/zinc/94/46/75/351944675.db2.gz NLHGDGULKNXRAA-UHFFFAOYSA-N -1 3 295.320 0.449 50 70 CCIAHM Cc1cc(C(=O)NCCc2nc(N)cc(=O)[n-]2)c(C)o1 ZINC000218148879 351954917 /nfs/dbraw/zinc/95/49/17/351954917.db2.gz IOWZIEDVOPLCFD-UHFFFAOYSA-N -1 3 276.296 0.947 50 70 CCIAHM NC(=O)CCN1CCN(C(=O)c2cc(F)ccc2[O-])CC1 ZINC000217424592 351947795 /nfs/dbraw/zinc/94/77/95/351947795.db2.gz NHPLNROMGGNYMZ-UHFFFAOYSA-N -1 3 295.314 0.165 50 70 CCIAHM CC(C)Cc1cc(C(=O)NC[C@H]2CCOC2)[n-]c(=O)n1 ZINC000218572159 351959721 /nfs/dbraw/zinc/95/97/21/351959721.db2.gz ZLNQXIIJUHFDAU-SNVBAGLBSA-N -1 3 279.340 0.735 50 70 CCIAHM O=S(=O)([N-][C@@H]1CCOC[C@H]1O)c1ccccc1F ZINC000218620142 351960767 /nfs/dbraw/zinc/96/07/67/351960767.db2.gz CLMAXPVGIITFCN-NXEZZACHSA-N -1 3 275.301 0.254 50 70 CCIAHM CCc1nc(C)c(CC(=O)N2CC[C@@H](OC)C2)c(=O)[n-]1 ZINC000218365345 351956984 /nfs/dbraw/zinc/95/69/84/351956984.db2.gz YNILFZWWXUXWAU-SNVBAGLBSA-N -1 3 279.340 0.431 50 70 CCIAHM CSCC[C@@H](O)C(=O)NCCc1cc(=O)[n-]c(C)n1 ZINC000218428692 351958390 /nfs/dbraw/zinc/95/83/90/351958390.db2.gz CGFYIQUUUFHABU-SNVBAGLBSA-N -1 3 285.369 0.263 50 70 CCIAHM CC(C)Cc1cc(C(=O)NC[C@@H]2CCOC2)[n-]c(=O)n1 ZINC000218572087 351960065 /nfs/dbraw/zinc/96/00/65/351960065.db2.gz ZLNQXIIJUHFDAU-JTQLQIEISA-N -1 3 279.340 0.735 50 70 CCIAHM C[C@H](c1ccncc1)N(C)C(=O)c1cn(C)c(=O)[n-]c1=O ZINC000217531948 567947944 /nfs/dbraw/zinc/94/79/44/567947944.db2.gz KRGHHKCYFPTQCP-SECBINFHSA-N -1 3 288.307 0.302 50 70 CCIAHM Cc1nc[nH]c1CNC(=O)c1cc(CC(C)C)nc(=O)[n-]1 ZINC000218144941 351955556 /nfs/dbraw/zinc/95/55/56/351955556.db2.gz AANUSDKKXHOKAR-UHFFFAOYSA-N -1 3 289.339 0.930 50 70 CCIAHM COc1ccc(C(=O)NCCNc2nc(C)cc(=O)[n-]2)o1 ZINC000218213965 351955980 /nfs/dbraw/zinc/95/59/80/351955980.db2.gz MOYCSLIGSZONHF-UHFFFAOYSA-N -1 3 292.295 0.522 50 70 CCIAHM COc1cc(C(=O)NCCN2CCNC2=O)ccc1[O-] ZINC000217773642 262344650 /nfs/dbraw/zinc/34/46/50/262344650.db2.gz VTHDRPVZTBVJKO-UHFFFAOYSA-N -1 3 279.296 0.156 50 70 CCIAHM Cc1nnc(CN(C)C(=O)c2[n-]c(=O)nc3ccccc32)o1 ZINC000217166161 351944755 /nfs/dbraw/zinc/94/47/55/351944755.db2.gz DOHVOGJZWSVKSC-UHFFFAOYSA-N -1 3 299.290 0.887 50 70 CCIAHM Cc1cc(=O)[n-]c(CCNC(=O)COc2cccnc2)n1 ZINC000218177292 351955435 /nfs/dbraw/zinc/95/54/35/351955435.db2.gz SOXDXSJAZSDUKE-UHFFFAOYSA-N -1 3 288.307 0.211 50 70 CCIAHM CC(C)(C)c1cc(C(=O)NC[C@@H]2COCCO2)[n-]c(=O)n1 ZINC000217770118 262344646 /nfs/dbraw/zinc/34/46/46/262344646.db2.gz OTDWUQQACOODKW-SECBINFHSA-N -1 3 295.339 0.213 50 70 CCIAHM O=C(NCc1c[nH]c(=O)[n-]c1=O)c1cnc2ccccc2c1 ZINC000217178177 351944819 /nfs/dbraw/zinc/94/48/19/351944819.db2.gz QSZZTFXSQHXDIO-UHFFFAOYSA-N -1 3 296.286 0.541 50 70 CCIAHM O=S(=O)([N-][C@@H]1CCOC[C@H]1O)c1ccc(F)cc1F ZINC000218323469 351957139 /nfs/dbraw/zinc/95/71/39/351957139.db2.gz AJRRDMDGFBZLDQ-NXEZZACHSA-N -1 3 293.291 0.393 50 70 CCIAHM O=C(Nc1cnn(CC2CCOCC2)c1)c1nc[n-]n1 ZINC000218232549 351956108 /nfs/dbraw/zinc/95/61/08/351956108.db2.gz RRJYNSGZZKJIHK-UHFFFAOYSA-N -1 3 276.300 0.680 50 70 CCIAHM COc1ccc(CNC(=O)c2cc(=O)[n-]cn2)cc1 ZINC000217792223 533646384 /nfs/dbraw/zinc/64/63/84/533646384.db2.gz DDAAKYVTLYSUTG-UHFFFAOYSA-N -1 3 259.265 0.709 50 70 CCIAHM Cc1nnc([C@@H](C)NC(=O)Cc2c(C)nc(C)[n-]c2=O)o1 ZINC000218036685 262345037 /nfs/dbraw/zinc/34/50/37/262345037.db2.gz SASSAXSRSJIXSA-SSDOTTSWSA-N -1 3 291.311 0.498 50 70 CCIAHM Cc1cccc(CCNC(=O)c2cnc(C)[n-]c2=O)n1 ZINC000217173810 189708389 /nfs/dbraw/zinc/70/83/89/189708389.db2.gz WLMIXXQQAODPFU-UHFFFAOYSA-N -1 3 272.308 0.754 50 70 CCIAHM O=C(NCc1nc(-c2ccccc2)no1)c1cc(=O)[n-]cn1 ZINC000217794306 230396807 /nfs/dbraw/zinc/39/68/07/230396807.db2.gz DWXOTPRYXHTYDC-UHFFFAOYSA-N -1 3 297.274 0.750 50 70 CCIAHM CN(C[C@@H]1COCCO1)C(=O)c1cccc([O-])c1 ZINC000217889915 351951474 /nfs/dbraw/zinc/95/14/74/351951474.db2.gz AQEGMTMEEWSJFK-GFCCVEGCSA-N -1 3 251.282 0.880 50 70 CCIAHM CN1CCN(C)[C@@H](CNC(=O)c2ccc([O-])cc2)C1 ZINC000216987452 277101448 /nfs/dbraw/zinc/10/14/48/277101448.db2.gz BRQIAZMGUKYWTQ-LBPRGKRZSA-N -1 3 263.341 0.368 50 70 CCIAHM O=C(NCc1c[nH]c(=O)[n-]c1=O)c1ccsc1 ZINC000217455139 351947973 /nfs/dbraw/zinc/94/79/73/351947973.db2.gz LDBQQOXSDIVQSS-UHFFFAOYSA-N -1 3 251.267 0.055 50 70 CCIAHM Cc1cnccc1CN(C)C(=O)c1c[nH]c(=O)[n-]c1=O ZINC000216942425 351943916 /nfs/dbraw/zinc/94/39/16/351943916.db2.gz ZQFRNTURDZLGOV-UHFFFAOYSA-N -1 3 274.280 0.039 50 70 CCIAHM C[C@@H](c1ccncc1)N(C)C(=O)c1cn(C)c(=O)[n-]c1=O ZINC000217531867 189710204 /nfs/dbraw/zinc/71/02/04/189710204.db2.gz KRGHHKCYFPTQCP-VIFPVBQESA-N -1 3 288.307 0.302 50 70 CCIAHM O=C1NCCCc2[n-]c(-c3n[nH]c(-c4ccncc4)n3)nc21 ZINC000217449644 280288812 /nfs/dbraw/zinc/28/88/12/280288812.db2.gz BGDZNWFIQOAHOD-UHFFFAOYSA-N -1 3 295.306 0.933 50 70 CCIAHM O=C1NCCCc2nc(-c3n[nH]c(-c4ccncc4)n3)[n-]c21 ZINC000217449644 280288814 /nfs/dbraw/zinc/28/88/14/280288814.db2.gz BGDZNWFIQOAHOD-UHFFFAOYSA-N -1 3 295.306 0.933 50 70 CCIAHM Cc1csc(CCNC(=O)CC[C@@H]2NC(=O)[N-]C2=O)n1 ZINC000218453559 351958914 /nfs/dbraw/zinc/95/89/14/351958914.db2.gz HAFYYBPDXBFYDQ-QMMMGPOBSA-N -1 3 296.352 0.098 50 70 CCIAHM O=C(NCc1c[nH]c(=O)[n-]c1=O)c1cc(Cl)ccc1F ZINC000217409492 351947590 /nfs/dbraw/zinc/94/75/90/351947590.db2.gz QTLVHVJDEPEUMG-UHFFFAOYSA-N -1 3 297.673 0.786 50 70 CCIAHM Cc1cc(C(=O)N2CC(N3CCOCC3)C2)ccc1[O-] ZINC000218252054 351956027 /nfs/dbraw/zinc/95/60/27/351956027.db2.gz MLJXVSMQIPDDRA-UHFFFAOYSA-N -1 3 276.336 0.857 50 70 CCIAHM CSCC[C@H](O)C(=O)NCCc1cc(=O)[n-]c(C)n1 ZINC000218428754 351958042 /nfs/dbraw/zinc/95/80/42/351958042.db2.gz CGFYIQUUUFHABU-JTQLQIEISA-N -1 3 285.369 0.263 50 70 CCIAHM CN1CCN([C@H]2CCN(C(=O)c3ccncc3[O-])C2)CC1 ZINC000217008410 277111804 /nfs/dbraw/zinc/11/18/04/277111804.db2.gz CPIZJCGZNXUCPW-LBPRGKRZSA-N -1 3 290.367 0.249 50 70 CCIAHM CN(C[C@H]1COCCO1)C(=O)c1ccc2n[n-]nc2c1 ZINC000217687727 351950139 /nfs/dbraw/zinc/95/01/39/351950139.db2.gz UYQHWTHEMBLYBY-JTQLQIEISA-N -1 3 276.296 0.445 50 70 CCIAHM Cc1cc(CNC(=O)c2cn(C)c(=O)[n-]c2=O)cc(C)n1 ZINC000218435312 351958316 /nfs/dbraw/zinc/95/83/16/351958316.db2.gz GWFRFTPOCCGJDL-UHFFFAOYSA-N -1 3 288.307 0.015 50 70 CCIAHM O=C(N[C@@H](Cc1ccccn1)[C@H]1C[C@@H](O)C1)c1c[n-]nn1 ZINC000218259449 351956518 /nfs/dbraw/zinc/95/65/18/351956518.db2.gz LSTWVGHHCPNFSS-DLOVCJGASA-N -1 3 287.323 0.312 50 70 CCIAHM O=C(N[C@@H](Cc1ccccn1)[C@H]1C[C@@H](O)C1)c1cnn[n-]1 ZINC000218259449 351956520 /nfs/dbraw/zinc/95/65/20/351956520.db2.gz LSTWVGHHCPNFSS-DLOVCJGASA-N -1 3 287.323 0.312 50 70 CCIAHM O=C(N[C@@H](Cc1ccccn1)[C@H]1C[C@@H](O)C1)c1cn[n-]n1 ZINC000218259449 351956522 /nfs/dbraw/zinc/95/65/22/351956522.db2.gz LSTWVGHHCPNFSS-DLOVCJGASA-N -1 3 287.323 0.312 50 70 CCIAHM Cc1nnc([C@H](C)NC(=O)Cc2c(C)nc(C)[n-]c2=O)o1 ZINC000218036766 351953285 /nfs/dbraw/zinc/95/32/85/351953285.db2.gz SASSAXSRSJIXSA-ZETCQYMHSA-N -1 3 291.311 0.498 50 70 CCIAHM CN(C)S(=O)(=O)[N-]c1cnn(CC2CCOCC2)c1 ZINC000218240964 351956164 /nfs/dbraw/zinc/95/61/64/351956164.db2.gz XVOSQWPVFIVIMD-UHFFFAOYSA-N -1 3 288.373 0.528 50 70 CCIAHM CN(C[C@H]1COCCO1)C(=O)c1cccc([O-])c1 ZINC000217889998 351951625 /nfs/dbraw/zinc/95/16/25/351951625.db2.gz AQEGMTMEEWSJFK-LBPRGKRZSA-N -1 3 251.282 0.880 50 70 CCIAHM Cc1nc(C)c(CC(=O)N(C)Cc2cnccn2)c(=O)[n-]1 ZINC000217478822 351948348 /nfs/dbraw/zinc/94/83/48/351948348.db2.gz HPRYNROIEIABEF-UHFFFAOYSA-N -1 3 287.323 0.378 50 70 CCIAHM Cc1cc(=O)[n-]c(NCCNC(=O)c2ccc[nH]c2=O)n1 ZINC000217643989 351948926 /nfs/dbraw/zinc/94/89/26/351948926.db2.gz TXRULZHIPISTDW-UHFFFAOYSA-N -1 3 289.295 0.021 50 70 CCIAHM CN(C[C@@H]1COCCO1)C(=O)c1ccc2n[n-]nc2c1 ZINC000217687644 351949547 /nfs/dbraw/zinc/94/95/47/351949547.db2.gz UYQHWTHEMBLYBY-SNVBAGLBSA-N -1 3 276.296 0.445 50 70 CCIAHM CS(=O)(=O)[N-][C@@H]1COCC[C@H]1Oc1ccccn1 ZINC000218603027 351959972 /nfs/dbraw/zinc/95/99/72/351959972.db2.gz DEHOTIHVLSCHBY-NXEZZACHSA-N -1 3 272.326 0.167 50 70 CCIAHM CC(C)(C)c1cc(C(=O)NC[C@H]2COCCO2)[n-]c(=O)n1 ZINC000217770212 262344559 /nfs/dbraw/zinc/34/45/59/262344559.db2.gz OTDWUQQACOODKW-VIFPVBQESA-N -1 3 295.339 0.213 50 70 CCIAHM Cc1cc(=O)[n-]c(CCNC(=O)c2ccc[nH]c2=O)n1 ZINC000217065076 351945069 /nfs/dbraw/zinc/94/50/69/351945069.db2.gz YSWLFLREPIIWTN-UHFFFAOYSA-N -1 3 274.280 0.151 50 70 CCIAHM O=C(N[C@H](Cc1ccccn1)[C@H]1C[C@@H](O)C1)c1c[n-]nn1 ZINC000218259506 351956272 /nfs/dbraw/zinc/95/62/72/351956272.db2.gz LSTWVGHHCPNFSS-YUSALJHKSA-N -1 3 287.323 0.312 50 70 CCIAHM O=C(N[C@H](Cc1ccccn1)[C@H]1C[C@@H](O)C1)c1cnn[n-]1 ZINC000218259506 351956275 /nfs/dbraw/zinc/95/62/75/351956275.db2.gz LSTWVGHHCPNFSS-YUSALJHKSA-N -1 3 287.323 0.312 50 70 CCIAHM O=C(N[C@H](Cc1ccccn1)[C@H]1C[C@@H](O)C1)c1cn[n-]n1 ZINC000218259506 351956278 /nfs/dbraw/zinc/95/62/78/351956278.db2.gz LSTWVGHHCPNFSS-YUSALJHKSA-N -1 3 287.323 0.312 50 70 CCIAHM O=S(=O)([N-][C@@H]1COCC[C@H]1O)c1ccc(Cl)s1 ZINC000217638094 351949035 /nfs/dbraw/zinc/94/90/35/351949035.db2.gz ASBBCCXXOZFYDH-RNFRBKRXSA-N -1 3 297.785 0.830 50 70 CCIAHM Cc1cc(CNC(=O)c2[n-]c(=O)nc3ccccc32)[nH]n1 ZINC000217421329 351947836 /nfs/dbraw/zinc/94/78/36/351947836.db2.gz YYIZVENOEPBNHN-UHFFFAOYSA-N -1 3 283.291 0.885 50 70 CCIAHM Cc1cc(CNC(=O)c2[n-]c(=O)nc3ccccc32)n[nH]1 ZINC000217421329 351947837 /nfs/dbraw/zinc/94/78/37/351947837.db2.gz YYIZVENOEPBNHN-UHFFFAOYSA-N -1 3 283.291 0.885 50 70 CCIAHM CCc1nc(C)c(CC(=O)N2CC[C@H](OC)C2)c(=O)[n-]1 ZINC000218365440 351957608 /nfs/dbraw/zinc/95/76/08/351957608.db2.gz YNILFZWWXUXWAU-JTQLQIEISA-N -1 3 279.340 0.431 50 70 CCIAHM CS(=O)(=O)[N-]c1cnn(CC2CCOCC2)c1 ZINC000218239230 351956115 /nfs/dbraw/zinc/95/61/15/351956115.db2.gz QYXGRSXMTLOXNZ-UHFFFAOYSA-N -1 3 259.331 0.681 50 70 CCIAHM Cc1nc2c(c(=O)[n-]1)CCN(C(=O)Cc1cccnc1)CC2 ZINC000217061474 351944632 /nfs/dbraw/zinc/94/46/32/351944632.db2.gz ZSQXPPPAXTXTHC-UHFFFAOYSA-N -1 3 298.346 0.643 50 70 CCIAHM CN1CCN([C@@H]2CCN(C(=O)c3ccncc3[O-])C2)CC1 ZINC000217008399 351944142 /nfs/dbraw/zinc/94/41/42/351944142.db2.gz CPIZJCGZNXUCPW-GFCCVEGCSA-N -1 3 290.367 0.249 50 70 CCIAHM Cc1nc(CN2CCCn3nc(CO)cc3C2)cc(=O)[n-]1 ZINC000217829741 351951425 /nfs/dbraw/zinc/95/14/25/351951425.db2.gz YRXYWFZBVDVUOG-UHFFFAOYSA-N -1 3 289.339 0.585 50 70 CCIAHM