smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@H](Oc1ccccc1C#N)C(=O)NCCc1ccc(OCC(=O)[O-])cc1 ZINC000262871913 328896470 /nfs/dbraw/zinc/89/64/70/328896470.db2.gz XVPQJXHLRULIBL-AWEZNQCLSA-N -1 0 368.389 2.148 10 30 FEEERM C=CCn1c(=O)c2ccc(C(=O)NC[C@@H]3CCCC[C@@H]3O)cc2[n-]c1=S ZINC000155592026 545546426 /nfs/dbraw/zinc/54/64/26/545546426.db2.gz YWYHVNMRLANOPR-BBRMVZONSA-N -1 0 373.478 2.152 10 30 FEEERM COc1cc(C=Nn2c(C(F)(F)Cl)n[n-]c2=S)cc(OC)c1O ZINC000254745054 549701118 /nfs/dbraw/zinc/70/11/18/549701118.db2.gz JKNVBCKDABMGQG-UHFFFAOYSA-N -1 0 364.761 2.460 10 30 FEEERM C=CCOC[C@@H](NC(=O)c1cc(C)nc2c1cnn2[C@@H](C)CC)C(=O)[O-] ZINC000262916754 549862249 /nfs/dbraw/zinc/86/22/49/549862249.db2.gz FWBIDJMZAPTINX-SWLSCSKDSA-N -1 0 360.414 2.096 10 30 FEEERM C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C(C(=O)[O-])=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C ZINC000004214283 204127672 /nfs/dbraw/zinc/12/76/72/204127672.db2.gz JOFBZBDWOWPUMO-QARKFJNLSA-N -1 0 360.450 2.471 10 30 in-man FEEERM N#CCCN(CCC#N)c1ncnc(Nc2ccc(C(=O)[O-])cc2)c1N ZINC000040751909 205080867 /nfs/dbraw/zinc/08/08/67/205080867.db2.gz RYSMKMKEVQYRFE-UHFFFAOYSA-N -1 0 351.370 2.134 10 30 FEEERM N#Cc1ccc(Cl)c(S(=O)(=O)N2c3ccccc3C[C@@H]2C(=O)[O-])c1 ZINC000177990499 546719107 /nfs/dbraw/zinc/71/91/07/546719107.db2.gz HHWNYHNDMSWIOJ-CQSZACIVSA-N -1 0 362.794 2.416 10 30 FEEERM C[C@H](NC(=O)c1ccco1)C(=O)[N-]S(=O)(=O)c1ccc(Cl)cc1 ZINC000048409552 670262072 /nfs/dbraw/zinc/26/20/72/670262072.db2.gz RSOWEESFNNGCDI-VIFPVBQESA-N -1 0 356.787 2.397 10 30 FEEERM CS(=O)(=O)[N-]C(=O)[C@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2 ZINC000048479874 670264260 /nfs/dbraw/zinc/26/42/60/670264260.db2.gz MAILURGKGSHIHI-DLUQRMLASA-N -1 0 354.472 2.110 10 30 FEEERM O=C([N-]S(=O)(=O)c1ccc2c(c1)CCCO2)c1n[nH]c2c1CCCC2 ZINC000091125409 670719240 /nfs/dbraw/zinc/71/92/40/670719240.db2.gz IAFSSMVEFDWZPX-UHFFFAOYSA-N -1 0 361.423 2.307 10 30 FEEERM Cc1c(C(=O)[O-])oc2c1/C(=N/NS(=O)(=O)c1ccc(F)cc1)CCC2 ZINC000040826209 205081452 /nfs/dbraw/zinc/08/14/52/205081452.db2.gz SVZBMHIXWXJQFA-LDADJPATSA-N -1 0 366.370 2.444 10 30 FEEERM C[C@@H](Oc1ccccc1C#N)C(=O)NC[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000237544977 328519400 /nfs/dbraw/zinc/51/94/00/328519400.db2.gz JSAZYLHIAHWLBH-RHSMWYFYSA-N -1 0 352.390 2.385 10 30 FEEERM C[C@H](Oc1ccccc1C#N)C(=O)N1CC[C@](C(=O)[O-])(C(F)(F)F)C1 ZINC000261765791 549753054 /nfs/dbraw/zinc/75/30/54/549753054.db2.gz WFXOVCBIPDPASV-BONVTDFDSA-N -1 0 356.300 2.191 10 30 FEEERM N#Cc1c([O-])cc(I)cc1I ZINC000307345252 553752312 /nfs/dbraw/zinc/75/23/12/553752312.db2.gz NVASEWLYYNNMHC-UHFFFAOYSA-N -1 0 370.915 2.473 10 30 FEEERM CCCCC[C@H](O)C#CCN(CCCCCCC(=O)[O-])S(C)(=O)=O ZINC000059948239 540866234 /nfs/dbraw/zinc/86/62/34/540866234.db2.gz BVZCICPBNIINFR-INIZCTEOSA-N -1 0 361.504 2.228 10 30 FEEERM C=CCn1c(=O)c2ccc(C(=O)N[C@H]3CCCC[C@@H]3CO)cc2[n-]c1=S ZINC000154141101 544868934 /nfs/dbraw/zinc/86/89/34/544868934.db2.gz KQZIVKYKEBKKGY-HIFRSBDPSA-N -1 0 373.478 2.152 10 30 FEEERM N#Cc1cc([O-])c(I)cc1I ZINC000307639909 553752132 /nfs/dbraw/zinc/75/21/32/553752132.db2.gz DFBGYQIALWORRI-UHFFFAOYSA-N -1 0 370.915 2.473 10 30 FEEERM C[C@@H](Oc1ccccc1C#N)C(=O)NC[C@H](Cc1ccccc1)C(=O)[O-] ZINC000237545097 328519643 /nfs/dbraw/zinc/51/96/43/328519643.db2.gz JSAZYLHIAHWLBH-PBHICJAKSA-N -1 0 352.390 2.385 10 30 FEEERM N#Cc1ccc(S(=O)(=O)N2c3ccccc3C[C@@H]2C(=O)[O-])cc1Cl ZINC000181117955 547254103 /nfs/dbraw/zinc/25/41/03/547254103.db2.gz QJEGDYHSXPWOHL-OAHLLOKOSA-N -1 0 362.794 2.416 10 30 FEEERM CC(C)(C)OC(=O)Cn1cc(-c2ccc(C#N)s2)cc(C(=O)[O-])c1=O ZINC000725262284 570530070 /nfs/dbraw/zinc/53/00/70/570530070.db2.gz NWAAIYBKJCYDGX-UHFFFAOYSA-N -1 0 360.391 2.488 10 30 FEEERM Cc1nnc([N-]N=C2c3cc(Br)ccc3N(C)C2=O)s1 ZINC000020427193 539674341 /nfs/dbraw/zinc/67/43/41/539674341.db2.gz NJDKGSLOFWHADC-GDNBJRDFSA-N -1 0 352.217 2.402 10 30 FEEERM C=CCn1c(=O)c2ccc(C(=O)N[C@@H]3CCCC[C@H]3CO)cc2[n-]c1=S ZINC000154141204 544869158 /nfs/dbraw/zinc/86/91/58/544869158.db2.gz KQZIVKYKEBKKGY-DZGCQCFKSA-N -1 0 373.478 2.152 10 30 FEEERM Cc1ccc(C)c(S(=O)(=O)[N-]C(=O)[C@@H](C)NC(=O)c2ccco2)c1 ZINC000048471844 670263692 /nfs/dbraw/zinc/26/36/92/670263692.db2.gz KFNSMDWFGIQGLO-GFCCVEGCSA-N -1 0 350.396 2.360 10 30 FEEERM CS(=O)(=O)[N-]C(=O)[C@@H](Cc1ccccc1)NC(=O)c1cccs1 ZINC000048478965 670264263 /nfs/dbraw/zinc/26/42/63/670264263.db2.gz DZKMCBYNUSQMIB-GFCCVEGCSA-N -1 0 352.437 2.005 10 30 FEEERM CCCCC[C@H](O)CCCN(CC#CCCCC(=O)[O-])S(C)(=O)=O ZINC000169346981 203876616 /nfs/dbraw/zinc/87/66/16/203876616.db2.gz BTQVBIGKNVHKRT-INIZCTEOSA-N -1 0 361.504 2.228 10 30 FEEERM COc1cccc([C@@](C)(CC(=O)[O-])NC(=O)c2ccc(C#N)c(C)n2)c1 ZINC000263162914 328921162 /nfs/dbraw/zinc/92/11/62/328921162.db2.gz JUMFTHRIGFYYJE-LJQANCHMSA-N -1 0 353.378 2.390 10 30 FEEERM N#Cc1c([O-])ccc(I)c1I ZINC000307346281 553751792 /nfs/dbraw/zinc/75/17/92/553751792.db2.gz OTDFZVFWZGTNJT-UHFFFAOYSA-N -1 0 370.915 2.473 10 30 FEEERM C=CCOc1ccc(CN2Cc3nnc(C)n3C[C@H]2C(=O)[O-])cc1Cl ZINC000263509827 672935280 /nfs/dbraw/zinc/93/52/80/672935280.db2.gz NBUGBKJAOBSMHA-AWEZNQCLSA-N -1 0 362.817 2.274 10 30 FEEERM C=CC[C@H](NS(=O)(=O)c1c(Cl)cccc1Br)C(=O)[O-] ZINC000311614407 673027596 /nfs/dbraw/zinc/02/75/96/673027596.db2.gz GEVYPWSAFXWGHI-VIFPVBQESA-N -1 0 368.636 2.410 10 30 FEEERM COC(=O)[C@H]([N-]S(=O)(=O)c1cccc(Cl)c1C#N)c1ccccc1 ZINC000156970423 326850103 /nfs/dbraw/zinc/85/01/03/326850103.db2.gz UEBJTQIBEREKAV-OAHLLOKOSA-N -1 0 364.810 2.404 10 30 FEEERM O=C([N-]S(=O)(=O)N1CCCCC1)C1(c2ccccc2)CCOCC1 ZINC000052793943 670317553 /nfs/dbraw/zinc/31/75/53/670317553.db2.gz ZUTPYJWQNCNAPE-UHFFFAOYSA-N -1 0 352.456 2.422 10 30 FEEERM C=CCn1c(COc2ccc([N+](=O)[O-])c(C)c2)nnc1SCC(=O)[O-] ZINC000064872468 206702600 /nfs/dbraw/zinc/70/26/00/206702600.db2.gz QEMQBBZQPMVYCM-UHFFFAOYSA-N -1 0 364.383 2.436 10 30 FEEERM Cc1ccc(S(=O)(=O)[N-]C(=O)[C@@H](C)NC(=O)c2ccco2)cc1C ZINC000048473473 670264050 /nfs/dbraw/zinc/26/40/50/670264050.db2.gz XBXXYBJQEBRUOB-GFCCVEGCSA-N -1 0 350.396 2.360 10 30 FEEERM C[C@H](Oc1ccccc1C#N)C(=O)N(C)Cc1ccc(OCC(=O)[O-])cc1 ZINC000262322057 549810728 /nfs/dbraw/zinc/81/07/28/549810728.db2.gz CWHRISYKIMUJFT-AWEZNQCLSA-N -1 0 368.389 2.448 10 30 FEEERM N#Cc1cc(I)cc(OC(F)F)c1CC(=O)[O-] ZINC000514273927 561965661 /nfs/dbraw/zinc/96/56/61/561965661.db2.gz CAUHGDLRJWCQPT-UHFFFAOYSA-N -1 0 353.062 2.391 10 30 FEEERM N#Cc1ccc(CC(=O)[O-])c(OC(F)F)c1I ZINC000514276013 561965766 /nfs/dbraw/zinc/96/57/66/561965766.db2.gz PRSOFUCYWWSIGS-UHFFFAOYSA-N -1 0 353.062 2.391 10 30 FEEERM C=CCn1c(=O)c2ccc(C(=O)N3C[C@@H](C)O[C@H](C)C3)cc2[n-]c1=S ZINC000017326071 539641785 /nfs/dbraw/zinc/64/17/85/539641785.db2.gz MJRAWAFGDWCPLT-VXGBXAGGSA-N -1 0 359.451 2.121 10 30 FEEERM C[C@H](Oc1ccc(C#N)cc1)C(=O)N1C[C@@H](C(=O)[O-])[C@H](C(F)(F)F)C1 ZINC000263217590 328926017 /nfs/dbraw/zinc/92/60/17/328926017.db2.gz XXBNHAUDFQUFRM-ZWKOPEQDSA-N -1 0 356.300 2.047 10 30 FEEERM C[C@H](CN(C)C(=O)NC1CCC(Oc2ncccc2C#N)CC1)C(=O)[O-] ZINC000263370695 328936063 /nfs/dbraw/zinc/93/60/63/328936063.db2.gz MVROURGNDHJDEM-LRVUVFPRSA-N -1 0 360.414 2.005 10 30 FEEERM C#CCOc1ccccc1NC(=O)N1C[C@@H](C(=O)[O-])[C@H](C(F)(F)F)C1 ZINC000263017445 672925965 /nfs/dbraw/zinc/92/59/65/672925965.db2.gz IMOBXUNMWFDPOG-GHMZBOCLSA-N -1 0 356.300 2.425 10 30 FEEERM C/C(=N\NC(=S)N[C@@H]1C[C@H]2C=C[C@@H]1C2)c1ccccc1OCC(=O)[O-] ZINC000199624611 548664389 /nfs/dbraw/zinc/66/43/89/548664389.db2.gz AFCMHIVEJSKNCJ-OFCHDXQOSA-N -1 0 359.451 2.303 10 30 FEEERM COc1ccc(C=Nn2c(C(F)F)n[n-]c2=S)cc1COC(C)=O ZINC000254349177 549700235 /nfs/dbraw/zinc/70/02/35/549700235.db2.gz LNFWVGLDFZDPNJ-UHFFFAOYSA-N -1 0 356.354 2.458 10 30 FEEERM COc1cccc(C2(C(=O)[N-]S(=O)(=O)CCCC#N)CCCC2)c1 ZINC000181285364 672424400 /nfs/dbraw/zinc/42/44/00/672424400.db2.gz HFUSMINBABGVEO-UHFFFAOYSA-N -1 0 350.440 2.257 10 30 FEEERM C/C(=N\NC(=S)N[C@@H]1C[C@@H]2C=C[C@H]1C2)c1ccccc1OCC(=O)[O-] ZINC000013464452 539587970 /nfs/dbraw/zinc/58/79/70/539587970.db2.gz AFCMHIVEJSKNCJ-HJGNPUOCSA-N -1 0 359.451 2.303 10 30 FEEERM Cc1cc(Br)ccc1C([O-])=C(C#N)C(=O)NC[C@@H]1CCCO1 ZINC000103502375 209253354 /nfs/dbraw/zinc/25/33/54/209253354.db2.gz FEBANRORHYXVIQ-JSGCOSHPSA-N -1 0 365.227 2.375 10 30 FEEERM C[C@H](Oc1ccccc1C#N)C(=O)N1CCC(n2cc(C(=O)[O-])cn2)CC1 ZINC000263188556 328923529 /nfs/dbraw/zinc/92/35/29/328923529.db2.gz MHGHRZOMYFQUEL-ZDUSSCGKSA-N -1 0 368.393 2.084 10 30 FEEERM C[C@H](Oc1ccccc1C#N)C(=O)N[C@H](C(=O)[O-])c1ccc2c(c1)CCO2 ZINC000263204214 328924974 /nfs/dbraw/zinc/92/49/74/328924974.db2.gz YWLKOGVKMMXBCO-SGTLLEGYSA-N -1 0 366.373 2.203 10 30 FEEERM N#Cc1cc(OC(F)F)c(CC(=O)[O-])cc1I ZINC000514275149 561965582 /nfs/dbraw/zinc/96/55/82/561965582.db2.gz AEIFVNLABRONKX-UHFFFAOYSA-N -1 0 353.062 2.391 10 30 FEEERM C[C@@H](NC(=O)c1ccco1)C(=O)[N-]S(=O)(=O)c1cccc(Cl)c1 ZINC000048494544 670265024 /nfs/dbraw/zinc/26/50/24/670265024.db2.gz BYIIWFXKNBUYKD-SECBINFHSA-N -1 0 356.787 2.397 10 30 FEEERM C[C@H](NC(=O)c1ccco1)C(=O)[N-]S(=O)(=O)c1cccc(Cl)c1 ZINC000048494540 670265150 /nfs/dbraw/zinc/26/51/50/670265150.db2.gz BYIIWFXKNBUYKD-VIFPVBQESA-N -1 0 356.787 2.397 10 30 FEEERM C[C@@H](NC(=O)c1ccco1)C(=O)[N-]S(=O)(=O)c1ccc2c(c1)CCC2 ZINC000048612695 670269328 /nfs/dbraw/zinc/26/93/28/670269328.db2.gz IUDJXJOTRXDVTF-LLVKDONJSA-N -1 0 362.407 2.232 10 30 FEEERM N#Cc1ccc(S(=O)(=O)[N-]C(=O)CCCc2ccccn2)cc1Cl ZINC000124484004 671998135 /nfs/dbraw/zinc/99/81/35/671998135.db2.gz JPDGCCBSKLCLPA-UHFFFAOYSA-N -1 0 363.826 2.434 10 30 FEEERM C=CC[C@H](NS(=O)(=O)c1ccc(Cl)c(Br)c1)C(=O)[O-] ZINC000236454785 672801467 /nfs/dbraw/zinc/80/14/67/672801467.db2.gz KITICZLPYXETGL-JTQLQIEISA-N -1 0 368.636 2.410 10 30 FEEERM C=CC[C@@H](NS(=O)(=O)c1c(Cl)cccc1Br)C(=O)[O-] ZINC000311614405 673027188 /nfs/dbraw/zinc/02/71/88/673027188.db2.gz GEVYPWSAFXWGHI-SECBINFHSA-N -1 0 368.636 2.410 10 30 FEEERM Cc1cc(Br)ccc1C([O-])=C(C#N)C(=O)NC[C@H]1CCCO1 ZINC000103502380 209253594 /nfs/dbraw/zinc/25/35/94/209253594.db2.gz FEBANRORHYXVIQ-OCCSQVGLSA-N -1 0 365.227 2.375 10 30 FEEERM COC(=O)[C@@H]([N-]S(=O)(=O)c1cccc(Cl)c1C#N)c1ccccc1 ZINC000156970576 326850088 /nfs/dbraw/zinc/85/00/88/326850088.db2.gz UEBJTQIBEREKAV-HNNXBMFYSA-N -1 0 364.810 2.404 10 30 FEEERM N#Cc1ccc(OC2CCC(NC(=O)N3CCC[C@@H](C(=O)[O-])C3)CC2)nc1 ZINC000263289210 328930785 /nfs/dbraw/zinc/93/07/85/328930785.db2.gz VAUIHSXOLCJBFC-QQFBHYJXSA-N -1 0 372.425 2.149 10 30 FEEERM Cc1ccc(S(=O)(=O)[N-]C(=O)[C@@H](C)NC(=O)c2ccco2)c(C)c1 ZINC000048475042 670264099 /nfs/dbraw/zinc/26/40/99/670264099.db2.gz VPGCZSKGCRQALN-GFCCVEGCSA-N -1 0 350.396 2.360 10 30 FEEERM C[C@@H](NC(=O)c1ccco1)C(=O)[N-]S(=O)(=O)Cc1ccc(F)cc1 ZINC000048567495 670267389 /nfs/dbraw/zinc/26/73/89/670267389.db2.gz UAFRLCBATQNPLI-SNVBAGLBSA-N -1 0 354.359 2.024 10 30 FEEERM N#Cc1ccc(CNC(=O)N2C[C@@H](C(=O)[O-])[C@H](C(F)(F)F)C2)cc1F ZINC000263378879 672931867 /nfs/dbraw/zinc/93/18/67/672931867.db2.gz OQIJXKFKRBIMEW-GHMZBOCLSA-N -1 0 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/nfs/dbraw/zinc/92/11/85/328921185.db2.gz JUMFTHRIGFYYJE-IBGZPJMESA-N -1 0 353.378 2.390 10 30 FEEERM CCOc1ccc(C[C@H](CNC(=O)c2ccc(C#N)c(C)n2)C(=O)[O-])cc1 ZINC000263019820 549871867 /nfs/dbraw/zinc/87/18/67/549871867.db2.gz SLAJWXWZEXQNMT-MRXNPFEDSA-N -1 0 367.405 2.334 10 30 FEEERM N#C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)[O-])c2)C[C@H]1c1ccccc1 ZINC000366492273 555859081 /nfs/dbraw/zinc/85/90/81/555859081.db2.gz VFQAECHKQLIUPY-WBVHZDCISA-N -1 0 356.403 2.313 10 30 FEEERM Cc1cn(-c2ccc(C#N)cn2)nc1NC(=O)NC(C)(C)CCC(=O)[O-] ZINC000263106754 328915926 /nfs/dbraw/zinc/91/59/26/328915926.db2.gz VFQGMCVFTHQWLO-UHFFFAOYSA-N -1 0 356.386 2.212 10 30 FEEERM N#Cc1cc(Br)cnc1N1C[C@@H](C(=O)[O-])[C@H](C(F)(F)F)C1 ZINC000263555652 328946784 /nfs/dbraw/zinc/94/67/84/328946784.db2.gz OBKOGGZIDMUFKE-RKDXNWHRSA-N -1 0 364.121 2.415 10 30 FEEERM O=C(C=Cc1cccs1)NC(=S)N[N-]S(=O)(=O)c1ccccc1 ZINC000033489453 527659087 /nfs/dbraw/zinc/65/90/87/527659087.db2.gz LCRMSPNHRCEBRH-HJWRWDBZSA-N -1 0 367.477 2.057 10 30 FEEERM C[C@H](Oc1ccccc1C#N)C(=O)NC[C@H](Cc1ccccc1)C(=O)[O-] ZINC000237680503 328524880 /nfs/dbraw/zinc/52/48/80/328524880.db2.gz JSAZYLHIAHWLBH-YOEHRIQHSA-N -1 0 352.390 2.385 10 30 FEEERM CCO[C@@H]1C[C@](NC(=O)[C@@H](C)Oc2ccccc2C#N)(C(=O)[O-])C1(C)C ZINC000262801693 517716292 /nfs/dbraw/zinc/71/62/92/517716292.db2.gz MODZQJXWSGMLDI-PEELUZDISA-N -1 0 360.410 2.100 10 30 FEEERM C[C@H](Oc1ccccc1C#N)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000263436731 549900918 /nfs/dbraw/zinc/90/09/18/549900918.db2.gz LPPGWKGGQDZNNQ-YOEHRIQHSA-N -1 0 352.390 2.480 10 30 FEEERM COc1ccc(C#N)cc1NC(=O)N1C[C@@H](C(=O)[O-])[C@H](C(F)(F)F)C1 ZINC000263468427 672933801 /nfs/dbraw/zinc/93/38/01/672933801.db2.gz GXWWSRLIJGXFCI-NXEZZACHSA-N -1 0 357.288 2.294 10 30 FEEERM COC(=O)[C@H]([N-]S(=O)(=O)c1c(F)cc(C#N)cc1F)c1ccccc1 ZINC000124831699 543845446 /nfs/dbraw/zinc/84/54/46/543845446.db2.gz QFOXSCHYBBZMNH-CQSZACIVSA-N -1 0 366.345 2.029 10 30 FEEERM C[C@H](C#N)NC(=O)c1ccccc1[N-]S(=O)(=O)c1cc(F)ccc1F 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