smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCN1C(=O)/C(=C/c2cc(C)n(Cc3ccccc3)c2C)C(=O)[N-]C1=S ZINC000408962744 526388797 /nfs/dbraw/zinc/38/87/97/526388797.db2.gz UIGHQUQEZFXPAY-LDADJPATSA-N -1 1 379.485 2.966 40 30 GFEBMM C=CCc1cc(C=C2C(=O)[N-]C(=S)N(CC=C)C2=O)cc(OCC)c1OC ZINC000408903442 527229456 /nfs/dbraw/zinc/22/94/56/527229456.db2.gz XZHFJBWDRICCNX-RVDMUPIBSA-N -1 1 386.473 2.635 40 30 GFEBMM C=CCN1C(=O)C(=Cc2ccc(-c3ccc(C(C)=O)cc3)o2)C(=O)[N-]C1=S ZINC000408901567 526389930 /nfs/dbraw/zinc/38/99/30/526389930.db2.gz GLOFGYJEFJFMPA-LFIBNONCSA-N -1 1 380.425 2.962 40 30 GFEBMM C=CCN1C(=O)/C(=C/c2ccc(OCC)c(Br)c2)C(=O)[N-]C1=S ZINC000408902023 526389283 /nfs/dbraw/zinc/38/92/83/526389283.db2.gz DRVVXOVQZOOPJW-DHZHZOJOSA-N -1 1 395.278 2.661 40 30 GFEBMM C=CCN1C(=O)/C(=C/c2cc(Cl)c(OC(C)C)c(OC)c2)C(=O)[N-]C1=S ZINC000408903127 526388386 /nfs/dbraw/zinc/38/83/86/526388386.db2.gz UUEJDIYLHZDCRN-KPKJPENVSA-N -1 1 394.880 2.949 40 30 GFEBMM C=CCN1C(=O)/C(=C/c2ccc(-c3ccccc3C(=O)OC)o2)C(=O)[N-]C1=S ZINC000408960451 526389704 /nfs/dbraw/zinc/38/97/04/526389704.db2.gz FVVMTDNTYFNZJE-RVDMUPIBSA-N -1 1 396.424 2.546 40 30 GFEBMM N#Cc1c2c(sc1NC(=O)Cc1sc(N)nc1[O-])-c1ccccc1CC2 ZINC000006283360 570360361 /nfs/dbraw/zinc/36/03/61/570360361.db2.gz HLIOGYDADWKISY-ZDUSSCGKSA-N -1 1 382.470 2.671 40 30 GFEBMM C=CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(C#N)cc3)c2C)C(=O)[N-]C1=S ZINC000408903475 526387986 /nfs/dbraw/zinc/38/79/86/526387986.db2.gz YJBBVBIUNHNISI-WOJGMQOQSA-N -1 1 390.468 2.779 40 30 GFEBMM C=CCOc1ccc(-n2c(C)cc(C=C3C(=O)[N-]C(=S)N(C)C3=O)c2C)cc1 ZINC000408911710 526831545 /nfs/dbraw/zinc/83/15/45/526831545.db2.gz CKKQUIBUMGAFOK-LDADJPATSA-N -1 1 395.484 2.915 40 30 GFEBMM CC(C)C1=C([O-])C(=O)C2=C(C1=O)[C@@H](OC=O)[C@H](O)[C@H]1C(C)(C)CCC[C@]21C ZINC000001576669 570265186 /nfs/dbraw/zinc/26/51/86/570265186.db2.gz YWAFSTAPSPQVPP-YOUFYPILSA-N -1 1 376.449 2.652 40 30 GFEBMM C#CCSc1nc2c(c(=O)[n-]1)[C@@H](c1ccccc1C(F)(F)F)CC(=O)N2 ZINC000004944450 570645555 /nfs/dbraw/zinc/64/55/55/570645555.db2.gz RXJGWNPKJMHQQV-SNVBAGLBSA-N -1 1 379.363 2.988 40 30 GFEBMM C=CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(C)cn3)c2C)C(=O)[N-]C1=S ZINC000408964513 526388833 /nfs/dbraw/zinc/38/88/33/526388833.db2.gz HLCYPDLVBNZLLU-MHWRWJLKSA-N -1 1 380.473 2.610 40 30 GFEBMM C=CCN1C(=O)/C(=C/c2cc(OCC)c(OCC)cc2Cl)C(=O)[N-]C1=S ZINC000016688180 206247504 /nfs/dbraw/zinc/24/75/04/206247504.db2.gz PORXLMHDOUPFDM-XYOKQWHBSA-N -1 1 394.880 2.950 40 30 GFEBMM COc1ccc(S(=O)(=O)[N-]c2ccc(CC#N)cc2)cc1N1CCCC1=O ZINC000216432813 533070717 /nfs/dbraw/zinc/07/07/17/533070717.db2.gz SIOMDWUIJYNBIJ-UHFFFAOYSA-N -1 1 385.445 2.689 40 30 GFEBMM C#CCOc1c(C=C2SC(=S)[N-]C2=O)cc(Br)cc1OC ZINC000408811049 527085955 /nfs/dbraw/zinc/08/59/55/527085955.db2.gz KICDGHOCHKGMAC-WDZFZDKYSA-N -1 1 384.276 2.959 40 30 GFEBMM C#CCSc1nc2c(c(=O)[n-]1)[C@@H](c1ccc(C(F)(F)F)cc1)CC(=O)N2 ZINC000004944420 570645773 /nfs/dbraw/zinc/64/57/73/570645773.db2.gz DFHIMNCWMHXITP-LLVKDONJSA-N -1 1 379.363 2.988 40 30 GFEBMM C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCC)c(OC)c2)C(=O)[N-]C1=S ZINC000408902575 526387679 /nfs/dbraw/zinc/38/76/79/526387679.db2.gz KJDOMUZGPRCANL-YRNVUSSQSA-N -1 1 380.853 2.560 40 30 GFEBMM Cc1ccc(N2C(=O)C(=CNc3cccc(C(=O)[O-])c3C)C(=O)NC2=S)cc1 ZINC000408752608 231112042 /nfs/dbraw/zinc/11/20/42/231112042.db2.gz FGCPTMUESIRILE-UNUHRMFVSA-N -1 1 395.440 2.768 40 30 GFEBMM COC(=O)c1ccc(COc2ccc(C=NNc3nc(C)cc(=O)[n-]3)cc2)cc1 ZINC000017836744 522045941 /nfs/dbraw/zinc/04/59/41/522045941.db2.gz FHIICLDBPVHFJG-WSDLNYQXSA-N -1 1 392.415 2.890 40 30 GFEBMM CCOc1cc(/C=C2/NC(=S)[N-]C2=O)ccc1OCc1ccccc1C#N ZINC000006554281 570474904 /nfs/dbraw/zinc/47/49/04/570474904.db2.gz VXUMKTLWYSRJHC-CXUHLZMHSA-N -1 1 379.441 2.881 40 30 GFEBMM Cc1ccc(N2C(=O)C(=CNc3cc(C(=O)[O-])ccc3C)C(=O)NC2=S)cc1 ZINC000408761842 570471215 /nfs/dbraw/zinc/47/12/15/570471215.db2.gz LYUOLEYKAFEOCO-SBUZPKSBSA-N -1 1 395.440 2.768 40 30 GFEBMM C=CCOc1c(C=C(Sc2nc(C)n[nH]2)C(=O)[O-])cc([N+](=O)[O-])cc1OC ZINC000409192357 526821846 /nfs/dbraw/zinc/82/18/46/526821846.db2.gz WSIBBYCRCMDKAN-NTUHNPAUSA-N -1 1 392.393 2.813 40 30 GFEBMM C=CCOc1c(C=C(Sc2n[nH]c(C)n2)C(=O)[O-])cc([N+](=O)[O-])cc1OC ZINC000409192357 526821848 /nfs/dbraw/zinc/82/18/48/526821848.db2.gz WSIBBYCRCMDKAN-NTUHNPAUSA-N -1 1 392.393 2.813 40 30 GFEBMM C#CCSc1nc2c(c(=O)[n-]1)[C@H](c1ccc(Br)cc1)CC(=O)N2 ZINC000004944253 551095439 /nfs/dbraw/zinc/09/54/39/551095439.db2.gz KGXLWOMOWBNBLG-NSHDSACASA-N -1 1 390.262 2.732 40 30 GFEBMM O=c1c2c3c(sc2ncn1/N=C/c1cc([N+](=O)[O-])c([O-])cc1O)CCCC3 ZINC000059433795 570657030 /nfs/dbraw/zinc/65/70/30/570657030.db2.gz YHSUUWSLNZZCKJ-FBCYGCLPSA-N -1 1 386.389 2.538 40 30 GFEBMM O=c1c2c3c(sc2ncn1/N=C/c1cc([N+](=O)[O-])c(O)cc1[O-])CCCC3 ZINC000059433795 570657033 /nfs/dbraw/zinc/65/70/33/570657033.db2.gz YHSUUWSLNZZCKJ-FBCYGCLPSA-N -1 1 386.389 2.538 40 30 GFEBMM C=CCNC(=O)COc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1Cl ZINC000408593404 526575578 /nfs/dbraw/zinc/57/55/78/526575578.db2.gz QDYSMYUVXFPKBP-UHFFFAOYSA-N -1 1 380.853 2.822 40 30 GFEBMM O=C1CCCC2=C1[C@@H](c1cccnc1)c1c(=O)[n-]c(N3CCCCC3)nc1N2 ZINC000022607085 526968541 /nfs/dbraw/zinc/96/85/41/526968541.db2.gz INZSQFYYDHSGEH-MRXNPFEDSA-N -1 1 377.448 2.720 40 30 GFEBMM C=CCc1cc(C=C2C(=O)[N-]C(=S)N(CC=C)C2=O)cc(OC)c1OCC ZINC000408901236 527228708 /nfs/dbraw/zinc/22/87/08/527228708.db2.gz CJIFURIYEAOZPN-RVDMUPIBSA-N -1 1 386.473 2.635 40 30 GFEBMM Cn1c(=O)c(C=N[N-]c2nc3nc4ccccc4c-3[nH][nH+]2)c([O-])c2ccccc21 ZINC000016364015 570923422 /nfs/dbraw/zinc/92/34/22/570923422.db2.gz FXQOTBIKNXLIFQ-UFFVCSGVSA-N -1 1 385.387 2.510 40 30 GFEBMM Cn1c(=O)c(C=NNc2nnc3c4ccccc4[nH]c3n2)c([O-])c2ccccc21 ZINC000016364015 570923426 /nfs/dbraw/zinc/92/34/26/570923426.db2.gz FXQOTBIKNXLIFQ-UFFVCSGVSA-N -1 1 385.387 2.510 40 30 GFEBMM C#CCSc1nc2c(c(=O)[n-]1)[C@@H](c1cccc(Br)c1)CC(=O)N2 ZINC000004944232 551095346 /nfs/dbraw/zinc/09/53/46/551095346.db2.gz LODGPHHVINMBNV-LLVKDONJSA-N -1 1 390.262 2.732 40 30 GFEBMM C=CCOc1cccc([N-]S(=O)(=O)c2ccc3c(c2)sc(=O)n3C)c1 ZINC000225679013 553060298 /nfs/dbraw/zinc/06/02/98/553060298.db2.gz VIEGFONKAYRMOX-UHFFFAOYSA-N -1 1 376.459 2.966 40 30 GFEBMM C#CCSc1nc2c(c(=O)[n-]1)[C@H](c1ccccc1Br)CC(=O)N2 ZINC000004944225 551095692 /nfs/dbraw/zinc/09/56/92/551095692.db2.gz KGKDUXLOLGKCSF-JTQLQIEISA-N -1 1 390.262 2.732 40 30 GFEBMM Cc1ccc(N2C(=O)C(=CNc3cccc(C(=O)[O-])c3C)C(=O)NC2=S)cc1 ZINC000408752606 231112118 /nfs/dbraw/zinc/11/21/18/231112118.db2.gz FGCPTMUESIRILE-IZBZYRJBSA-N -1 1 395.440 2.768 40 30 GFEBMM COc1ccc(S(=O)(=O)[N-]c2ccc(CC#N)cc2)cc1C(=O)NC(C)C ZINC000010008998 570564839 /nfs/dbraw/zinc/56/48/39/570564839.db2.gz OCJSLSKODRONGG-UHFFFAOYSA-N -1 1 387.461 2.700 40 30 GFEBMM C=CCN1C(=O)/C(=C/c2cc(OC)c(OCC)cc2Cl)C(=O)[N-]C1=S ZINC000408902160 526388100 /nfs/dbraw/zinc/38/81/00/526388100.db2.gz LBWSZEHRJDYIGO-YRNVUSSQSA-N -1 1 380.853 2.560 40 30 GFEBMM O=C1CCCC2=C1[C@H](c1ccncc1)c1c(=O)[n-]c(N3CCCCC3)nc1N2 ZINC000022607090 526969280 /nfs/dbraw/zinc/96/92/80/526969280.db2.gz FJZFEZUIEONNPV-INIZCTEOSA-N -1 1 377.448 2.720 40 30 GFEBMM C#CCSc1nc2c(c(=O)[n-]1)[C@@H](c1ccccc1Br)CC(=O)N2 ZINC000004944224 551095589 /nfs/dbraw/zinc/09/55/89/551095589.db2.gz KGKDUXLOLGKCSF-SNVBAGLBSA-N -1 1 390.262 2.732 40 30 GFEBMM C#CCSc1nc2c(c(=O)[n-]1)[C@H](c1ccccc1C(F)(F)F)CC(=O)N2 ZINC000004944451 570645828 /nfs/dbraw/zinc/64/58/28/570645828.db2.gz RXJGWNPKJMHQQV-JTQLQIEISA-N -1 1 379.363 2.988 40 30 GFEBMM COc1cc(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c([O-])c([N+](=O)[O-])c1 ZINC000105637670 533482293 /nfs/dbraw/zinc/48/22/93/533482293.db2.gz HCURLXBDXWVZOA-VIZOYTHASA-N -1 1 377.269 2.571 40 30 GFEBMM CC(C)C1=C([O-])C(=O)C2=C(C1=O)[C@H](OC=O)[C@H](O)[C@H]1C(C)(C)CCC[C@]21C ZINC000073371761 519558640 /nfs/dbraw/zinc/55/86/40/519558640.db2.gz YWAFSTAPSPQVPP-VNYTWHDVSA-N -1 1 376.449 2.652 40 30 GFEBMM C=CCOc1c(Cl)cc(C=C2C(=O)[N-]C(=S)N(CC=C)C2=O)cc1OC ZINC000408902522 526822366 /nfs/dbraw/zinc/82/23/66/526822366.db2.gz IZFOOIAADUVXMS-XYOKQWHBSA-N -1 1 392.864 2.726 40 30 GFEBMM O=C1CCCC2=C1[C@@H](c1ccncc1)c1c(=O)[n-]c(N3CCCCC3)nc1N2 ZINC000022607088 526968789 /nfs/dbraw/zinc/96/87/89/526968789.db2.gz FJZFEZUIEONNPV-MRXNPFEDSA-N -1 1 377.448 2.720 40 30 GFEBMM O=C([O-])CCCN1C(=O)C(=O)C(C(=O)c2ccc(F)cc2)[C@H]1c1cccnc1 ZINC000019973419 527585002 /nfs/dbraw/zinc/58/50/02/527585002.db2.gz HJNDNBZKQLUTKI-QGZVFWFLSA-N -1 1 384.363 2.664 40 30 GFEBMM N#CCc1ccc([N-]S(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CC2)cc1 ZINC000224177622 570502333 /nfs/dbraw/zinc/50/23/33/570502333.db2.gz NVKZZQQIFFBBGA-UHFFFAOYSA-N -1 1 381.457 2.853 40 30 GFEBMM C=CCOc1cccc([N-]S(=O)(=O)c2ccc(OC)c(C(=O)NCC)c2)c1 ZINC000013681412 570242233 /nfs/dbraw/zinc/24/22/33/570242233.db2.gz ITAGZZLCSQNIBE-UHFFFAOYSA-N -1 1 390.461 2.811 40 30 GFEBMM N#Cc1c2c(sc1NC(=O)Cc1sc(N)nc1[O-])-c1ccccc1CC2 ZINC000006283359 570360255 /nfs/dbraw/zinc/36/02/55/570360255.db2.gz HLIOGYDADWKISY-CYBMUJFWSA-N -1 1 382.470 2.671 40 30 GFEBMM COc1cc(C=C2SC(=S)[N-]C2=O)cc(Br)c1OCC#N ZINC000005743722 204150421 /nfs/dbraw/zinc/15/04/21/204150421.db2.gz FZFHWGBZLYIUPS-UXBLZVDNSA-N -1 1 385.264 2.849 40 30 GFEBMM CCOC(=O)NCCc1ccc(S(=O)(=O)[N-]C(=O)NC2CCCCC2)cc1 ZINC000077287243 520988011 /nfs/dbraw/zinc/98/80/11/520988011.db2.gz OIJHHAAHXNZKKC-UHFFFAOYSA-N -1 1 397.497 2.500 40 30 in-vitro GFEBMM CCOC(=O)NCCc1ccc(S(=O)(=O)N=C([O-])NC2CCCCC2)cc1 ZINC000077287243 520988018 /nfs/dbraw/zinc/98/80/18/520988018.db2.gz OIJHHAAHXNZKKC-UHFFFAOYSA-N -1 1 397.497 2.500 40 30 in-vitro GFEBMM C=CCN1C(=O)/C(=C/c2ccc(-c3ccc(C)c([N+](=O)[O-])c3)o2)C(=O)[N-]C1=S ZINC000408902973 526389867 /nfs/dbraw/zinc/38/98/67/526389867.db2.gz SWUZEJCNEIHUTA-GXDHUFHOSA-N -1 1 397.412 2.976 40 30 GFEBMM Cc1ccc(N2C(=O)C(=CNc3ccc(C(=O)[O-])cc3C)C(=O)NC2=S)cc1 ZINC000016292811 570921509 /nfs/dbraw/zinc/92/15/09/570921509.db2.gz KUFFTQZDPCPLJI-IZBZYRJBSA-N -1 1 395.440 2.768 40 30 GFEBMM CCn1c2ccc(S(=O)(=O)[N-]c3ccc(C4(C#N)CC4)cc3)cc2oc1=O ZINC000223033121 570438612 /nfs/dbraw/zinc/43/86/12/570438612.db2.gz RXFYKUDUDUZLCE-UHFFFAOYSA-N -1 1 383.429 2.970 40 30 GFEBMM CC(=NNc1nnc(SCC(=O)Nc2nc(C)cs2)[n-]1)c1cccnc1 ZINC000058978763 518466470 /nfs/dbraw/zinc/46/64/70/518466470.db2.gz LYDQOHBDQKWVDA-KEBDBYFISA-N -1 1 388.482 2.532 40 30 GFEBMM C#CCOc1c(Cl)cc(C=C2C(=O)[N-]C(=S)N(CC=C)C2=O)cc1Cl ZINC000408901783 527087095 /nfs/dbraw/zinc/08/70/95/527087095.db2.gz CDVDTWIOVSGXSV-YRNVUSSQSA-N -1 1 395.267 2.818 40 30 GFEBMM O=C([O-])CCCN1C(=O)C(=O)C(C(=O)c2ccc(F)cc2)[C@@H]1c1cccnc1 ZINC000019973418 527584419 /nfs/dbraw/zinc/58/44/19/527584419.db2.gz HJNDNBZKQLUTKI-KRWDZBQOSA-N -1 1 384.363 2.664 40 30 GFEBMM O=C1CCCC2=C1[C@H](c1ccccn1)c1c(=O)[n-]c(N3CCCCC3)nc1N2 ZINC000022607083 526969452 /nfs/dbraw/zinc/96/94/52/526969452.db2.gz ZSQNTKNTIJCPGA-KRWDZBQOSA-N -1 1 377.448 2.720 40 30 GFEBMM C=CCOc1ccc(-n2c(C)cc(C=C3C(=O)[N-]C(=S)NC3=O)c2C)cc1 ZINC000408996095 526831679 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