smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name NC(=O)C[N@H+]1CCC[C@H](C(=O)N[C@H](C(=O)[O-])c2ccccc2Cl)C1 ZINC000952861738 836573432 /nfs/dbraw/zinc/57/34/32/836573432.db2.gz JVERNPJHFQXTPE-HZMBPMFUSA-N -1 1 353.806 0.779 50 0 FCAAMM NC(=O)CN1CCC[C@H](C(=O)N[C@H](C(=O)[O-])c2ccccc2Cl)C1 ZINC000952861738 836573436 /nfs/dbraw/zinc/57/34/36/836573436.db2.gz JVERNPJHFQXTPE-HZMBPMFUSA-N -1 1 353.806 0.779 50 0 FCAAMM COCCc1nc(C[N-]S(=O)(=O)c2cccc(C(=O)N(C)C)c2)no1 ZINC000215242073 222643633 /nfs/dbraw/zinc/64/36/33/222643633.db2.gz IXEPYQCLPPOSCY-UHFFFAOYSA-N -1 1 368.415 0.439 50 0 FCAAMM O=C([O-])Cc1cc(C2CCN(C(=O)[C@H]3CCCCn4nnnc43)CC2)n[nH]1 ZINC000067879025 205399656 /nfs/dbraw/zinc/39/96/56/205399656.db2.gz DSOXOLQAZICWLV-ZDUSSCGKSA-N -1 1 373.417 0.697 50 0 FCAAMM COC(=O)c1nc(NC(=O)[C@H](C(C)C)N2C(=O)c3ccccc3C2=O)n[n-]1 ZINC000000945066 206142576 /nfs/dbraw/zinc/14/25/76/206142576.db2.gz UMZFIPHAVPTXOY-NSHDSACASA-N -1 1 371.353 0.851 50 0 FCAAMM COC(=O)c1n[n-]c(NC(=O)[C@H](C(C)C)N2C(=O)c3ccccc3C2=O)n1 ZINC000000945066 206142579 /nfs/dbraw/zinc/14/25/79/206142579.db2.gz UMZFIPHAVPTXOY-NSHDSACASA-N -1 1 371.353 0.851 50 0 FCAAMM Cc1cc(=O)[n-]c(SCC(=O)N2CCCO[C@H](Cn3cccn3)C2)n1 ZINC000216262968 206358017 /nfs/dbraw/zinc/35/80/17/206358017.db2.gz QLAKMNZTWCJZDG-ZDUSSCGKSA-N -1 1 363.443 0.685 50 0 FCAAMM CCn1c([O-])c([C@@H]2NCCc3c4cc(OC)ccc4[nH]c32)c(=O)[nH]c1=O ZINC000020757769 206342966 /nfs/dbraw/zinc/34/29/66/206342966.db2.gz INQLFKGBUMGETM-HNNXBMFYSA-N -1 1 356.382 0.987 50 0 biogenic FCAAMM CCn1c(=O)[nH]c([O-])c([C@@H]2NCCc3c4cc(OC)ccc4[nH]c32)c1=O ZINC000020757769 206342969 /nfs/dbraw/zinc/34/29/69/206342969.db2.gz INQLFKGBUMGETM-HNNXBMFYSA-N -1 1 356.382 0.987 50 0 biogenic FCAAMM O=C([O-])[C@H]1c2[nH]cnc2CCN1C(=O)CCN1C(=O)COc2ccccc21 ZINC000072410168 136145507 /nfs/dbraw/zinc/14/55/07/136145507.db2.gz KZFHAGNUGIPXPC-QGZVFWFLSA-N -1 1 370.365 0.736 50 0 FCAAMM Cc1cc(NC(=O)C(=O)NC2CCCC2)n(-c2nc(C)c(C)c(=O)[n-]2)n1 ZINC000009038786 487523361 /nfs/dbraw/zinc/52/33/61/487523361.db2.gz BUDTWINWNNYSNC-UHFFFAOYSA-N -1 1 358.402 0.878 50 0 FCAAMM COc1ccc(NC(=O)NC[C@H]2COCCO2)cc1[N-]S(C)(=O)=O ZINC000299792785 488874296 /nfs/dbraw/zinc/87/42/96/488874296.db2.gz FSQKUPYFAYKVPG-NSHDSACASA-N -1 1 359.404 0.604 50 0 FCAAMM Cn1nc2c(c1C(=O)N1C[C@H](CC(=O)[O-])[C@H](c3c[nH]nn3)C1)CCCC2 ZINC000299801754 488875146 /nfs/dbraw/zinc/87/51/46/488875146.db2.gz XLBJWSHCSDYIEQ-CMPLNLGQSA-N -1 1 358.402 0.748 50 0 FCAAMM Cn1nc2c(c1C(=O)N1C[C@H](CC(=O)[O-])[C@H](c3cnn[nH]3)C1)CCCC2 ZINC000299801754 488875149 /nfs/dbraw/zinc/87/51/49/488875149.db2.gz XLBJWSHCSDYIEQ-CMPLNLGQSA-N -1 1 358.402 0.748 50 0 FCAAMM CCOC(=O)Cc1csc(NC(=O)CSc2nc(N)cc(=O)[n-]2)n1 ZINC000013839402 487566082 /nfs/dbraw/zinc/56/60/82/487566082.db2.gz IKDAROGGDLXGNK-UHFFFAOYSA-N -1 1 369.428 0.645 50 0 FCAAMM O=C(Cn1ccc(=O)[nH]c1=O)N1CCC(C(=O)c2ccc([O-])cc2)CC1 ZINC000014246271 487570363 /nfs/dbraw/zinc/57/03/63/487570363.db2.gz UBVNKAUEJMGYHH-UHFFFAOYSA-N -1 1 357.366 0.364 50 0 FCAAMM Cn1cc(S(=O)(=O)[N-][C@H]2CCSc3ccccc32)c(=O)n(C)c1=O ZINC000015329317 487579844 /nfs/dbraw/zinc/57/98/44/487579844.db2.gz CAMZJYJELMSORL-NSHDSACASA-N -1 1 367.452 0.599 50 0 FCAAMM O=C(CSc1nc2c(c(=O)[n-]1)CCCC2)N[C@H]1CCS(=O)(=O)C1 ZINC000030831813 487749619 /nfs/dbraw/zinc/74/96/19/487749619.db2.gz GDRVDTYZMBRPTM-VIFPVBQESA-N -1 1 357.457 0.044 50 0 FCAAMM Cc1ccc(CSCC[N-]S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)cc1 ZINC000033330740 487795008 /nfs/dbraw/zinc/79/50/08/487795008.db2.gz OWESNWUYDHHGOV-UHFFFAOYSA-N -1 1 369.468 0.892 50 0 FCAAMM COCCn1nc(C(=O)OCc2cc(=O)[n-]c(SC)n2)ccc1=O ZINC000049600817 488096950 /nfs/dbraw/zinc/09/69/50/488096950.db2.gz JKTLDCHDJMAODX-UHFFFAOYSA-N -1 1 352.372 0.052 50 0 FCAAMM COc1ccc([C@H](C)[N-]S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)cc1F ZINC000058320617 488281947 /nfs/dbraw/zinc/28/19/47/488281947.db2.gz ABOBFSGIUDEFFZ-VIFPVBQESA-N -1 1 371.390 0.271 50 0 FCAAMM Cc1cc(=O)[n-]c(S[C@H](C)C(=O)N2CCC(NS(C)(=O)=O)CC2)n1 ZINC000077553542 488415278 /nfs/dbraw/zinc/41/52/78/488415278.db2.gz SBDPPFIKMYIBHU-SNVBAGLBSA-N -1 1 374.488 0.099 50 0 FCAAMM O=C1[N-]C(=S)NC1=C1C(=O)Nc2ccc(I)cc21 ZINC000100419302 488494153 /nfs/dbraw/zinc/49/41/53/488494153.db2.gz FBVOFDKMEIWGJU-FPLPWBNLSA-N -1 1 371.159 0.959 50 0 FCAAMM COCCc1noc(CNC(=O)[C@@H](C)Sc2nc(C)cc(=O)[n-]2)n1 ZINC000223181251 488448123 /nfs/dbraw/zinc/44/81/23/488448123.db2.gz ZHVWUTBQJFICKF-SECBINFHSA-N -1 1 353.404 0.447 50 0 FCAAMM CS(=O)(=O)c1c(NC(=O)c2cccs2)n[n-]c1N1CCOCC1 ZINC000083987629 488449307 /nfs/dbraw/zinc/44/93/07/488449307.db2.gz IDKZRTHQHOVGCC-UHFFFAOYSA-N -1 1 356.429 0.964 50 0 FCAAMM C[C@@H](C(=O)NC[C@H]1CCCO1)S(=O)(=O)c1nnc(-c2ccccn2)[n-]1 ZINC000225684898 488451037 /nfs/dbraw/zinc/45/10/37/488451037.db2.gz LFDKDIRKGXISLT-WDEREUQCSA-N -1 1 365.415 0.324 50 0 FCAAMM C[C@@H](C(=O)NC[C@H]1CCCO1)S(=O)(=O)c1n[n-]c(-c2ccccn2)n1 ZINC000225684898 488451038 /nfs/dbraw/zinc/45/10/38/488451038.db2.gz LFDKDIRKGXISLT-WDEREUQCSA-N -1 1 365.415 0.324 50 0 FCAAMM O=C(N[C@@H]1CCCNC1=O)c1cnc(COc2ccc(F)cc2)[n-]c1=O ZINC000091706792 488468234 /nfs/dbraw/zinc/46/82/34/488468234.db2.gz WJQLPALBQRXHCU-CYBMUJFWSA-N -1 1 360.345 0.909 50 0 FCAAMM CN1CCN(C(=O)CCc2cc(=O)[n-]o2)C[C@]12CCC(=O)N(C)CC2 ZINC000091829284 488470583 /nfs/dbraw/zinc/47/05/83/488470583.db2.gz BSZHYKPKIZJEBR-QGZVFWFLSA-N -1 1 350.419 0.056 50 0 FCAAMM COc1ccc(CN2C[C@@H]3CN(S(C)(=O)=O)C[C@]3(C(=O)[O-])C2)c(F)c1 ZINC000096132412 488489485 /nfs/dbraw/zinc/48/94/85/488489485.db2.gz PWYRYJWGEBMQGB-MLGOLLRUSA-N -1 1 372.418 0.612 50 0 FCAAMM Cc1cc(C)n2nc(CC(=O)N3Cc4[nH]cnc4C[C@H]3C(=O)[O-])nc2n1 ZINC000096133324 488489669 /nfs/dbraw/zinc/48/96/69/488489669.db2.gz NOHPQVPJSRMHEU-LBPRGKRZSA-N -1 1 355.358 0.045 50 0 FCAAMM COc1ccc(Cc2nc([C@@H]3CNCCO3)n(CC(=O)[O-])n2)cc1OC ZINC000096180292 488490195 /nfs/dbraw/zinc/49/01/95/488490195.db2.gz JXUVOASTNLGCMK-AWEZNQCLSA-N -1 1 362.386 0.632 50 0 FCAAMM Cc1ccccc1O[C@@H](C)C(=O)N1CCN(Cc2nc(=O)n(C)[n-]2)CC1 ZINC000329628374 489021793 /nfs/dbraw/zinc/02/17/93/489021793.db2.gz VUVSHWIYWVSHIK-AWEZNQCLSA-N -1 1 359.430 0.529 50 0 FCAAMM C[N-]S(=O)(=O)c1cc(C(=O)N2CCN(CC(C)C)C(=O)[C@H]2C)co1 ZINC000331140327 489177438 /nfs/dbraw/zinc/17/74/38/489177438.db2.gz GQABGJQNDKFVMR-LLVKDONJSA-N -1 1 357.432 0.517 50 0 FCAAMM CC(C)c1nnsc1CNC(=O)c1cnc(Cn2cncn2)[n-]c1=O ZINC000091651456 519898804 /nfs/dbraw/zinc/89/88/04/519898804.db2.gz LBOAZWMVXSAHBE-UHFFFAOYSA-N -1 1 360.403 0.727 50 0 FCAAMM Cn1cc([C@H](NC(=O)c2nc3ccccc3c(=O)[n-]2)[C@H]2C[C@H](O)C2)cn1 ZINC000222688643 568553930 /nfs/dbraw/zinc/55/39/30/568553930.db2.gz GNSVNDNJJPNLKX-IFUGULHKSA-N -1 1 353.382 0.899 50 0 FCAAMM Cc1noc(-c2ccc(S(=O)(=O)[N-]C[C@@H]3CN(C)C(=O)CO3)o2)c1C ZINC001506408769 1264318943 /nfs/dbraw/zinc/31/89/43/1264318943.db2.gz PTKNMOCLFFYQIV-LLVKDONJSA-N -1 1 369.399 0.687 50 0 FCAAMM COc1ccc([C@@H](C(=O)[O-])N2CCC(NS(C)(=O)=O)CC2)cc1OC ZINC001529111448 1267028172 /nfs/dbraw/zinc/02/81/72/1267028172.db2.gz YLYFMMZHORULAN-HNNXBMFYSA-N -1 1 372.443 0.843 50 0 FCAAMM Cc1cc(NC(=O)C(=O)NCc2cccs2)n(-c2nc(C)cc(=O)[n-]2)n1 ZINC000009037408 203932845 /nfs/dbraw/zinc/93/28/45/203932845.db2.gz FWDKBQGANLPEIX-UHFFFAOYSA-N -1 1 372.410 0.889 50 0 FCAAMM COc1ccc(OC)c([C@@H]2CC(c3c([O-])nc(NN)n(C)c3=O)=NN2)c1 ZINC000009190201 204356681 /nfs/dbraw/zinc/35/66/81/204356681.db2.gz MKYGFZUBCMDDCI-JTQLQIEISA-N -1 1 360.374 0.227 50 0 FCAAMM NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccsc2C(=O)[O-])cc1 ZINC000003881283 206234468 /nfs/dbraw/zinc/23/44/68/206234468.db2.gz GRNNEUJWSGMBGL-UHFFFAOYSA-N -1 1 362.410 0.895 50 0 in-vitro FCAAMM COc1c2c(cc3c1[C@@H](c1c([O-])[nH]c(=O)n(C)c1=O)N(C)CC3)OCO2 ZINC000020113041 206329599 /nfs/dbraw/zinc/32/95/99/206329599.db2.gz ONFNURHXJYKMHO-LBPRGKRZSA-N -1 1 361.354 0.094 50 0 biogenic FCAAMM Cc1cc(=O)[n-]c(SCC(=O)N2CCC3(CC2)CN(C)C(=O)CO3)n1 ZINC000215840755 206352481 /nfs/dbraw/zinc/35/24/81/206352481.db2.gz ICQKGCNPSUJJOS-UHFFFAOYSA-N -1 1 366.443 0.020 50 0 FCAAMM Cc1nc2cc(=O)[n-]n2c(C)c1CC(=O)NCCOc1ncccc1F ZINC000269569996 211012454 /nfs/dbraw/zinc/01/24/54/211012454.db2.gz XQECBJORXRZFPB-UHFFFAOYSA-N -1 1 359.361 0.911 50 0 FCAAMM Cc1nnc(NC(=O)CCc2c(C)nc(N3CCOCC3)[n-]c2=O)s1 ZINC000029077051 136153586 /nfs/dbraw/zinc/15/35/86/136153586.db2.gz GJPYVNPCFHQAJK-UHFFFAOYSA-N -1 1 364.431 0.646 50 0 FCAAMM Cc1[n-][nH]c(=O)c1CC(=O)N1CCc2nnc(Cc3cccnc3)n2CC1 ZINC000299756037 488871567 /nfs/dbraw/zinc/87/15/67/488871567.db2.gz AOUUMMVYPLGNRB-UHFFFAOYSA-N -1 1 367.413 0.216 50 0 FCAAMM O=C([O-])C[C@H]1CN(C(=O)CN2Cc3ccccc3C2)C[C@H]1c1c[nH]nn1 ZINC000299770161 488872936 /nfs/dbraw/zinc/87/29/36/488872936.db2.gz ZSDBBCLRGYSYTK-LSDHHAIUSA-N -1 1 355.398 0.837 50 0 FCAAMM Cc1c(CC(=O)N[C@@H]2CCS(=O)(=O)C2)c(=O)oc2cc(O)cc([O-])c12 ZINC000013654962 487564423 /nfs/dbraw/zinc/56/44/23/487564423.db2.gz FNJWCPTUOJZUBG-SECBINFHSA-N -1 1 367.379 0.358 50 0 FCAAMM C[C@H]([N-]S(=O)(=O)c1cn(C)c(=O)n(C)c1=O)c1ccc(Cl)cc1 ZINC000015330277 487579140 /nfs/dbraw/zinc/57/91/40/487579140.db2.gz RAWDQVCEERHTKN-VIFPVBQESA-N -1 1 357.819 0.777 50 0 FCAAMM Cc1cc(=O)[n-]c(S[C@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)n1 ZINC000018093708 487600284 /nfs/dbraw/zinc/60/02/84/487600284.db2.gz FYNWNXOUOXVCGM-SECBINFHSA-N -1 1 368.440 0.845 50 0 FCAAMM O=C(CCNC(=O)c1ccc(S(=O)(=O)[N-]C2CC2)o1)N1CCCC1 ZINC000040088828 487811007 /nfs/dbraw/zinc/81/10/07/487811007.db2.gz JOICRJRCLVXVKF-UHFFFAOYSA-N -1 1 355.416 0.463 50 0 FCAAMM C[C@@H]1CN(CCNC(=O)c2ccc(S(=O)(=O)[N-]C3CC3)o2)C[C@H](C)O1 ZINC000040153480 487812707 /nfs/dbraw/zinc/81/27/07/487812707.db2.gz YQYOXMDKNQJNMT-TXEJJXNPSA-N -1 1 371.459 0.559 50 0 FCAAMM COc1ccc(NC(=O)C[C@@H](CN2CCN(C(C)=O)CC2)C(=O)[O-])cc1 ZINC000071280276 488376956 /nfs/dbraw/zinc/37/69/56/488376956.db2.gz YJJBJRHGSSIQLX-AWEZNQCLSA-N -1 1 363.414 0.889 50 0 FCAAMM CCn1c(CC2CCN(C(=O)c3cnc(C4CC4)[n-]c3=O)CC2)n[nH]c1=O ZINC000071751405 488377395 /nfs/dbraw/zinc/37/73/95/488377395.db2.gz LNJFTZFRNSJCJE-UHFFFAOYSA-N -1 1 372.429 0.647 50 0 FCAAMM CCC[C@@H](NC(=O)C1=NN(c2ccccc2)[C@@H](C(N)=O)C1)c1nn[n-]n1 ZINC000075107566 488395638 /nfs/dbraw/zinc/39/56/38/488395638.db2.gz RJZSVYMEFYMVSV-DGCLKSJQSA-N -1 1 356.390 0.277 50 0 FCAAMM CC[C@@H](C)c1nc([C@H](C)NC(=O)c2c[nH]c3nc(=O)[n-]c(=O)c-3c2)n[nH]1 ZINC000225415174 488449879 /nfs/dbraw/zinc/44/98/79/488449879.db2.gz PGWFSKQXKGTBLF-SFYZADRCSA-N -1 1 357.374 0.734 50 0 FCAAMM O=C([O-])CC[C@@H]1CN(Cc2nc3ncccn3n2)CC[C@@H]1N1CCOCC1 ZINC000092003872 488473143 /nfs/dbraw/zinc/47/31/43/488473143.db2.gz WOJYZCKLGXIWGW-CABCVRRESA-N -1 1 374.445 0.512 50 0 FCAAMM COc1ccc(-c2nn3c([n-]2)nc(CN2CCN(C)CC2)cc3=O)cc1 ZINC000101747584 488496000 /nfs/dbraw/zinc/49/60/00/488496000.db2.gz MLNXPCHTDDWPNO-UHFFFAOYSA-N -1 1 354.414 0.841 50 0 FCAAMM CCOC(=O)Cc1[n-][nH]c(=O)c1[C@@H](CC(N)=O)c1ccc(OC)c(O)c1 ZINC000253471286 488520512 /nfs/dbraw/zinc/52/05/12/488520512.db2.gz OQCPDBCXZWKTIR-JTQLQIEISA-N -1 1 363.370 0.530 50 0 FCAAMM O=C(NCCCNC(=O)c1nc2ccccc2c(=O)[n-]1)c1ccccn1 ZINC000020746094 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