smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1nc([C@@H]2CN(C(=O)NCc3cn(C)nc3C(F)(F)F)CCO2)n[nH]1 ZINC000160802814 524972666 /nfs/dbraw/zinc/97/26/66/524972666.db2.gz AFGLTBIAGFYMBY-JTQLQIEISA-N 0 1 373.339 1.149 10 70 FDIEMN O=C(CN1CC[C@@]2(O)CCCC[C@@H]2C1)NCCCN1CCCCCC1=O ZINC000161036400 525021495 /nfs/dbraw/zinc/02/14/95/525021495.db2.gz OEUBGJQZWTZDQB-XLIONFOSSA-N 0 1 365.518 1.522 10 70 FDIEMN CC(C)N1CCO[C@H](CN2CCN(Cc3cnc4ccccn34)CC2)C1 ZINC000159957364 524775043 /nfs/dbraw/zinc/77/50/43/524775043.db2.gz CESWDFXHPZKDOT-LJQANCHMSA-N 0 1 357.502 1.561 10 70 FDIEMN Cc1ccc(-c2n[nH]c(SCC(=O)N3CCC[C@@H]3C(=O)N(C)C)n2)cc1 ZINC000160322704 524858871 /nfs/dbraw/zinc/85/88/71/524858871.db2.gz FVHURJMZUOSCPK-CQSZACIVSA-N 0 1 373.482 1.951 10 70 FDIEMN CC[C@@H]1CN(C(=O)Nc2ccc(-c3ncn(C)n3)cc2)CCN1C[C@@H](C)O ZINC000161080372 525028450 /nfs/dbraw/zinc/02/84/50/525028450.db2.gz NODXACCJKLIHQE-RHSMWYFYSA-N 0 1 372.473 1.791 10 70 FDIEMN CCOC(=O)c1ccc(S(=O)(=O)[N-]C[C@H]2CCC[N@@H+]2CC(C)C)o1 ZINC000160310470 524855895 /nfs/dbraw/zinc/85/58/95/524855895.db2.gz RBKFMJBCMROOHW-CYBMUJFWSA-N 0 1 358.460 1.855 10 70 FDIEMN CCOC(=O)c1ccc(S(=O)(=O)[N-]C[C@H]2CCC[N@H+]2CC(C)C)o1 ZINC000160310470 524855903 /nfs/dbraw/zinc/85/59/03/524855903.db2.gz RBKFMJBCMROOHW-CYBMUJFWSA-N 0 1 358.460 1.855 10 70 FDIEMN O=C1CNC(=O)N1CCCN1C[C@@H](O)C[C@H]1c1cccc(C(F)(F)F)c1 ZINC000161117720 525037127 /nfs/dbraw/zinc/03/71/27/525037127.db2.gz SBHNYKULSQDIDJ-KBPBESRZSA-N 0 1 371.359 1.755 10 70 FDIEMN O=C1CNC(=O)N1CCCN1C[C@H](O)C[C@@H]1c1cccc(C(F)(F)F)c1 ZINC000161118080 525037499 /nfs/dbraw/zinc/03/74/99/525037499.db2.gz SBHNYKULSQDIDJ-ZIAGYGMSSA-N 0 1 371.359 1.755 10 70 FDIEMN CC1(C)CN(C(=O)N[C@@H]2CCc3ncnn3C2)CCN1Cc1ccccc1 ZINC000161197988 525052053 /nfs/dbraw/zinc/05/20/53/525052053.db2.gz UCYPGVNLIJQIGL-QGZVFWFLSA-N 0 1 368.485 1.899 10 70 FDIEMN CC(C)c1nc2n(n1)C[C@H](NS(=O)(=O)c1c(F)cccc1F)CC2 ZINC000159378816 524655881 /nfs/dbraw/zinc/65/58/81/524655881.db2.gz XUZNDMMXRNOMOZ-SNVBAGLBSA-N 0 1 356.398 1.973 10 70 FDIEMN CCN1CCC[C@@H](NC(=O)C(=O)Nc2cnn(-c3ccccc3F)c2C)C1 ZINC000160683362 524947854 /nfs/dbraw/zinc/94/78/54/524947854.db2.gz ABZDFGYZKTYHOS-CQSZACIVSA-N 0 1 373.432 1.859 10 70 FDIEMN CCc1nc([C@H]2CN(C(=O)Nc3ccn(CC(F)(F)F)n3)CCO2)n[nH]1 ZINC000160588682 524922389 /nfs/dbraw/zinc/92/23/89/524922389.db2.gz RWLAUIOQAUDCAT-SECBINFHSA-N 0 1 373.339 1.731 10 70 FDIEMN O=C(CN1CC[C@]2(O)CCCC[C@@H]2C1)NCCN1CCc2ccccc21 ZINC000160643030 524938416 /nfs/dbraw/zinc/93/84/16/524938416.db2.gz LFQJKPAQQSQYHG-WIYYLYMNSA-N 0 1 357.498 1.792 10 70 FDIEMN O=C1CNC(=O)N1CCCN1C[C@@H](O)C[C@@H]1c1cccc(C(F)(F)F)c1 ZINC000161117845 525038216 /nfs/dbraw/zinc/03/82/16/525038216.db2.gz SBHNYKULSQDIDJ-UONOGXRCSA-N 0 1 371.359 1.755 10 70 FDIEMN CSc1nc(C)c(CCC(=O)NC[C@H]2CCC[N@@H+]2CC(C)C)c(=O)[n-]1 ZINC000160381194 524874316 /nfs/dbraw/zinc/87/43/16/524874316.db2.gz DVIFVKWPAGDHJP-CQSZACIVSA-N 0 1 366.531 1.969 10 70 FDIEMN CSc1nc(C)c(CCC(=O)NC[C@H]2CCC[N@H+]2CC(C)C)c(=O)[n-]1 ZINC000160381194 524874327 /nfs/dbraw/zinc/87/43/27/524874327.db2.gz DVIFVKWPAGDHJP-CQSZACIVSA-N 0 1 366.531 1.969 10 70 FDIEMN CC[C@H]1CN(C(=O)Nc2ccc(-c3ncn(C)n3)cc2)CCN1C[C@@H](C)O ZINC000161080497 525029770 /nfs/dbraw/zinc/02/97/70/525029770.db2.gz NODXACCJKLIHQE-PBHICJAKSA-N 0 1 372.473 1.791 10 70 FDIEMN COC(=O)CNC(=O)CCN1C[C@H](O)C[C@@H]1c1cccc(C(F)(F)F)c1 ZINC000161172392 525047925 /nfs/dbraw/zinc/04/79/25/525047925.db2.gz WHLMHBANVGZYOQ-ZIAGYGMSSA-N 0 1 374.359 1.492 10 70 FDIEMN CCc1nc([C@@H]2CN(C(=O)Nc3ccn(CC(F)(F)F)n3)CCO2)n[nH]1 ZINC000160588555 524923282 /nfs/dbraw/zinc/92/32/82/524923282.db2.gz RWLAUIOQAUDCAT-VIFPVBQESA-N 0 1 373.339 1.731 10 70 FDIEMN CCC(CC)CNC(=O)N1CCN(C[C@@H]2CN(C(C)C)CCO2)CC1 ZINC000160594889 524926055 /nfs/dbraw/zinc/92/60/55/524926055.db2.gz ZVDILSYETNLCTC-GOSISDBHSA-N 0 1 354.539 1.859 10 70 FDIEMN CCC[C@@H](C(=O)Nc1ccc(NC(=O)CN2CCOCC2)cc1)N(C)C ZINC000161372157 525094636 /nfs/dbraw/zinc/09/46/36/525094636.db2.gz DQJPKQDMALJFSH-KRWDZBQOSA-N 0 1 362.474 1.626 10 70 FDIEMN CCOCCN1CCN(c2nc(C(C)C)nc(N(C)C)n2)C[C@@H]1CC ZINC000159407890 524662404 /nfs/dbraw/zinc/66/24/04/524662404.db2.gz UDKIHWPYHQINET-HNNXBMFYSA-N 0 1 350.511 1.998 10 70 FDIEMN CCc1nc([C@@H]2CN(C(=O)N[C@@H]3[C@@H]4CCO[C@@H]4C34CCC4)CCO2)n[nH]1 ZINC000161179332 525049530 /nfs/dbraw/zinc/04/95/30/525049530.db2.gz SRBLNFVXYWWKJQ-VIRABCJISA-N 0 1 361.446 1.408 10 70 FDIEMN CCC(CC)CNC(=O)N1CCN(C[C@H]2CN(C(C)C)CCO2)CC1 ZINC000160594964 524924207 /nfs/dbraw/zinc/92/42/07/524924207.db2.gz ZVDILSYETNLCTC-SFHVURJKSA-N 0 1 354.539 1.859 10 70 FDIEMN COCCC1(CNC(=O)NC[C@H](O)CN2CCc3ccccc3C2)CC1 ZINC000161005011 525014526 /nfs/dbraw/zinc/01/45/26/525014526.db2.gz JBDUDLFQMMNWOH-SFHVURJKSA-N 0 1 361.486 1.522 10 70 FDIEMN Cc1nc2cc(=O)[n-]n2c(C)c1CCC(=O)N[C@H]1C[N@H+](C(C)C)C[C@@H]1C ZINC000161274369 525071211 /nfs/dbraw/zinc/07/12/11/525071211.db2.gz CPEGZIDAZVRZEP-LRDDRELGSA-N 0 1 359.474 1.829 10 70 FDIEMN Cc1nc2cc(=O)[n-]n2c(C)c1CCC(=O)N[C@H]1C[N@@H+](C(C)C)C[C@@H]1C ZINC000161274369 525071218 /nfs/dbraw/zinc/07/12/18/525071218.db2.gz CPEGZIDAZVRZEP-LRDDRELGSA-N 0 1 359.474 1.829 10 70 FDIEMN Cc1nc([C@@H]2CN(C(=O)Nc3ccc(-c4ncn(C)n4)cc3)CCO2)n[nH]1 ZINC000160941397 524999891 /nfs/dbraw/zinc/99/98/91/524999891.db2.gz NRCHELIXHPDLIJ-AWEZNQCLSA-N 0 1 368.401 1.514 10 70 FDIEMN CCOCCN1CCN(c2nc(C(C)C)nc(N(C)C)n2)C[C@H]1CC ZINC000159407733 524662594 /nfs/dbraw/zinc/66/25/94/524662594.db2.gz UDKIHWPYHQINET-OAHLLOKOSA-N 0 1 350.511 1.998 10 70 FDIEMN CC[C@@H](O)CN1CCN([C@H]2CCN(c3ccc(Cl)c(F)c3)C2=O)CC1 ZINC000159717686 524724711 /nfs/dbraw/zinc/72/47/11/524724711.db2.gz ZMOYZWQACVBFOF-PBHICJAKSA-N 0 1 369.868 1.973 10 70 FDIEMN CC(C)N1CCO[C@@H](CN2CCN(Cc3cnc4ccccn34)CC2)C1 ZINC000159957510 524775420 /nfs/dbraw/zinc/77/54/20/524775420.db2.gz CESWDFXHPZKDOT-IBGZPJMESA-N 0 1 357.502 1.561 10 70 FDIEMN CC(C)c1nc2n(n1)C[C@@H](NS(=O)(=O)c1c(F)cccc1F)CC2 ZINC000159378934 524656369 /nfs/dbraw/zinc/65/63/69/524656369.db2.gz XUZNDMMXRNOMOZ-JTQLQIEISA-N 0 1 356.398 1.973 10 70 FDIEMN O=C(CN1CC[C@]2(O)CCCC[C@H]2C1)NC1CCC2(CC1)OCCO2 ZINC000161082603 525030858 /nfs/dbraw/zinc/03/08/58/525030858.db2.gz RMJBETJEXCQMGX-MAUKXSAKSA-N 0 1 352.475 1.415 10 70 FDIEMN CCC[C@H](C(=O)Nc1ccc(NC(=O)CN2CCOCC2)cc1)N(C)C ZINC000161372295 525094016 /nfs/dbraw/zinc/09/40/16/525094016.db2.gz DQJPKQDMALJFSH-QGZVFWFLSA-N 0 1 362.474 1.626 10 70 FDIEMN C[N-]S(=O)(=O)c1cc(C(=O)N[C@H](C[NH+](C)C)c2ccccc2)co1 ZINC000160546559 524913339 /nfs/dbraw/zinc/91/33/39/524913339.db2.gz OJUVFEOGODVMFP-CQSZACIVSA-N 0 1 351.428 1.220 10 70 FDIEMN O=C(CN1CC[C@]2(O)CCCC[C@@H]2C1)NCCCN1CCCCCC1=O ZINC000161036289 525020162 /nfs/dbraw/zinc/02/01/62/525020162.db2.gz OEUBGJQZWTZDQB-YLJYHZDGSA-N 0 1 365.518 1.522 10 70 FDIEMN C[N-]S(=O)(=O)c1cc(C(=O)N[C@@H](C[NH+](C)C)c2ccccc2)co1 ZINC000160546419 524912374 /nfs/dbraw/zinc/91/23/74/524912374.db2.gz OJUVFEOGODVMFP-AWEZNQCLSA-N 0 1 351.428 1.220 10 70 FDIEMN CCN1CCC[C@H]1CN(C)C(=O)Cc1cccc(S(=O)(=O)CC)c1 ZINC000160703119 524951330 /nfs/dbraw/zinc/95/13/30/524951330.db2.gz ZEPILIPRLAZUBL-INIZCTEOSA-N 0 1 352.500 1.965 10 70 FDIEMN O=C(CN1CC[C@@]2(O)CCCC[C@@H]2C1)NCCOc1cccc(F)c1 ZINC000160610684 524929699 /nfs/dbraw/zinc/92/96/99/524929699.db2.gz WWWAAVSUMDMRAG-BEFAXECRSA-N 0 1 350.434 1.948 10 70 FDIEMN CC[C@H](O)CN1CCN([C@H]2CCN(c3ccc(Cl)c(F)c3)C2=O)CC1 ZINC000159717564 524725930 /nfs/dbraw/zinc/72/59/30/524725930.db2.gz ZMOYZWQACVBFOF-YOEHRIQHSA-N 0 1 369.868 1.973 10 70 FDIEMN CCS(=O)(=O)c1cccc(CC(=O)N[C@@H]2CN(C(C)C)C[C@@H]2C)c1 ZINC000161020803 525017704 /nfs/dbraw/zinc/01/77/04/525017704.db2.gz KETYGNGKUGKILK-WMLDXEAASA-N 0 1 352.500 1.868 10 70 FDIEMN O=C(CN1CC[C@]2(O)CCCC[C@@H]2C1)NC(=O)NCc1cccs1 ZINC000160979308 525008328 /nfs/dbraw/zinc/00/83/28/525008328.db2.gz NGEYMJJZICEUSU-CXAGYDPISA-N 0 1 351.472 1.701 10 70 FDIEMN O=C1CNC(=O)N1CCCN1C[C@H](O)C[C@H]1c1cccc(C(F)(F)F)c1 ZINC000161117971 525036654 /nfs/dbraw/zinc/03/66/54/525036654.db2.gz SBHNYKULSQDIDJ-KGLIPLIRSA-N 0 1 371.359 1.755 10 70 FDIEMN CCN1CCC[C@@H](NC(=O)C(=O)Nc2cnn(-c3ccccc3)c2C)C1 ZINC000160682817 524946500 /nfs/dbraw/zinc/94/65/00/524946500.db2.gz QABJHMWTQREGNV-OAHLLOKOSA-N 0 1 355.442 1.720 10 70 FDIEMN CCN1CCC[C@H](NC(=O)C(=O)Nc2cnn(-c3ccccc3)c2C)C1 ZINC000160682718 524947688 /nfs/dbraw/zinc/94/76/88/524947688.db2.gz QABJHMWTQREGNV-HNNXBMFYSA-N 0 1 355.442 1.720 10 70 FDIEMN Cc1nc([C@H]2CN(C(=O)Nc3ccc(-c4ncn(C)n4)cc3)CCO2)n[nH]1 ZINC000160941517 525000880 /nfs/dbraw/zinc/00/08/80/525000880.db2.gz NRCHELIXHPDLIJ-CQSZACIVSA-N 0 1 368.401 1.514 10 70 FDIEMN CC[C@@H](O)CN1CCN([C@@H]2CCN(c3ccc(Cl)c(F)c3)C2=O)CC1 ZINC000159717426 524725489 /nfs/dbraw/zinc/72/54/89/524725489.db2.gz ZMOYZWQACVBFOF-RHSMWYFYSA-N 0 1 369.868 1.973 10 70 FDIEMN CC[C@H](O)CN1CCN([C@@H]2CCN(c3ccc(Cl)c(F)c3)C2=O)CC1 ZINC000159717304 524726081 /nfs/dbraw/zinc/72/60/81/524726081.db2.gz ZMOYZWQACVBFOF-WMLDXEAASA-N 0 1 369.868 1.973 10 70 FDIEMN Cc1nc([C@H]2CN(C(=O)NCc3cn(C)nc3C(F)(F)F)CCO2)n[nH]1 ZINC000160802902 524972872 /nfs/dbraw/zinc/97/28/72/524972872.db2.gz AFGLTBIAGFYMBY-SNVBAGLBSA-N 0 1 373.339 1.149 10 70 FDIEMN CC1(C)CN(C(=O)N[C@H]2CCc3ncnn3C2)CCN1Cc1ccccc1 ZINC000161198100 525051309 /nfs/dbraw/zinc/05/13/09/525051309.db2.gz UCYPGVNLIJQIGL-KRWDZBQOSA-N 0 1 368.485 1.899 10 70 FDIEMN CCn1cnnc1[C@H]1CCCN(CCN2C(=O)NC3(CCCC3)C2=O)C1 ZINC000160107699 524810598 /nfs/dbraw/zinc/81/05/98/524810598.db2.gz KRDNGHMNOQRJDF-AWEZNQCLSA-N 0 1 360.462 1.342 10 70 FDIEMN COCCOc1cccc(CC(=O)N2CCN(C[C@@H](C)O)[C@H](C)C2)c1 ZINC000159758188 524732208 /nfs/dbraw/zinc/73/22/08/524732208.db2.gz MXYUJSLMTJPWDV-HZPDHXFCSA-N 0 1 350.459 1.168 10 70 FDIEMN COCCOc1cccc(CC(=O)N2CCN(C[C@@H](C)O)[C@@H](C)C2)c1 ZINC000159758273 524732957 /nfs/dbraw/zinc/73/29/57/524732957.db2.gz MXYUJSLMTJPWDV-JKSUJKDBSA-N 0 1 350.459 1.168 10 70 FDIEMN O=C(CN1CC[C@@]2(O)CCCC[C@@H]2C1)NC(=O)NCc1cccs1 ZINC000160979424 525009374 /nfs/dbraw/zinc/00/93/74/525009374.db2.gz NGEYMJJZICEUSU-DYVFJYSZSA-N 0 1 351.472 1.701 10 70 FDIEMN Cc1nc2cc(=O)[n-]n2c(C)c1CCC(=O)N[C@@H]1C[N@H+](C(C)C)C[C@@H]1C ZINC000161274227 525069719 /nfs/dbraw/zinc/06/97/19/525069719.db2.gz CPEGZIDAZVRZEP-BLLLJJGKSA-N 0 1 359.474 1.829 10 70 FDIEMN Cc1nc2cc(=O)[n-]n2c(C)c1CCC(=O)N[C@@H]1C[N@@H+](C(C)C)C[C@@H]1C ZINC000161274227 525069728 /nfs/dbraw/zinc/06/97/28/525069728.db2.gz CPEGZIDAZVRZEP-BLLLJJGKSA-N 0 1 359.474 1.829 10 70 FDIEMN CCOC(=O)C1CCN(C(=O)C[N@H+]2CC[C@@]3(O)CCCC[C@@H]3C2)CC1 ZINC000160575889 524920318 /nfs/dbraw/zinc/92/03/18/524920318.db2.gz LCFRNWFVAZQGCX-APWZRJJASA-N 0 1 352.475 1.415 10 70 FDIEMN CCS(=O)(=O)c1cccc(CC(=O)N[C@H]2CN(C(C)C)C[C@@H]2C)c1 ZINC000161020929 525018683 /nfs/dbraw/zinc/01/86/83/525018683.db2.gz KETYGNGKUGKILK-YOEHRIQHSA-N 0 1 352.500 1.868 10 70 FDIEMN COC(=O)CNC(=O)CCN1C[C@@H](O)C[C@@H]1c1cccc(C(F)(F)F)c1 ZINC000161172523 525047472 /nfs/dbraw/zinc/04/74/72/525047472.db2.gz WHLMHBANVGZYOQ-UONOGXRCSA-N 0 1 374.359 1.492 10 70 FDIEMN CCN1CCC[C@H](NC(=O)C(=O)Nc2cnn(-c3ccccc3F)c2C)C1 ZINC000160683232 524947760 /nfs/dbraw/zinc/94/77/60/524947760.db2.gz ABZDFGYZKTYHOS-AWEZNQCLSA-N 0 1 373.432 1.859 10 70 FDIEMN O=C(CN1CC[C@]2(O)CCCC[C@@H]2C1)NCCOc1cccc(F)c1 ZINC000160610551 524929833 /nfs/dbraw/zinc/92/98/33/524929833.db2.gz WWWAAVSUMDMRAG-DNVCBOLYSA-N 0 1 350.434 1.948 10 70 FDIEMN CCn1cnnc1[C@@H]1CCCN(CCN2C(=O)NC3(CCCC3)C2=O)C1 ZINC000160107542 524809332 /nfs/dbraw/zinc/80/93/32/524809332.db2.gz KRDNGHMNOQRJDF-CQSZACIVSA-N 0 1 360.462 1.342 10 70 FDIEMN O=C(NC[C@H](O)CN1CCc2ccccc2C1)N[C@@H]1CCO[C@H](C2CC2)C1 ZINC000160483483 524899288 /nfs/dbraw/zinc/89/92/88/524899288.db2.gz GXYMTNZZLPVMIR-AABGKKOBSA-N 0 1 373.497 1.662 10 70 FDIEMN CCN1CCC[C@@H]1CN(C)C(=O)Cc1cccc(S(=O)(=O)CC)c1 ZINC000160702963 524951019 /nfs/dbraw/zinc/95/10/19/524951019.db2.gz ZEPILIPRLAZUBL-MRXNPFEDSA-N 0 1 352.500 1.965 10 70 FDIEMN O=C(CN1CC[C@@]2(O)CCCC[C@H]2C1)NC1CCC2(CC1)OCCO2 ZINC000161082476 525030905 /nfs/dbraw/zinc/03/09/05/525030905.db2.gz RMJBETJEXCQMGX-YJBOKZPZSA-N 0 1 352.475 1.415 10 70 FDIEMN