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=C/C[C@H]1C[NH2+][C@@H]2C(=O)NCCCC[N@@H+](C)[C@@H](C(C)C)C(=O)O[C@@H]12 ZINC000169323764 206250887 /nfs/dbraw/zinc/25/08/87/206250887.db2.gz ROOMXEZZOCZIFM-KTPAQCIISA-N 2 1 351.491 1.319 1 0 FDAFMP C/C=C/C[C@H]1C[NH2+][C@@H]2C(=O)NCCCC[N@H+](C)[C@@H](C(C)C)C(=O)O[C@@H]12 ZINC000169323764 206250891 /nfs/dbraw/zinc/25/08/91/206250891.db2.gz ROOMXEZZOCZIFM-KTPAQCIISA-N 2 1 351.491 1.319 1 0 FDAFMP Oc1cc(C2=[NH+]CCN2)ccc1-c1cn(-c2ccc(C3=[NH+]CCN3)cc2)nn1 ZINC000045325012 205120239 /nfs/dbraw/zinc/12/02/39/205120239.db2.gz AFHGBSBBAHMESW-UHFFFAOYSA-N 2 1 373.420 1.340 1 0 FDAFMP C[C@H](NC(=O)C1([NH3+])CCN(c2[nH+]cnc3[nH]ccc32)CC1)c1cccnc1 ZINC000095585042 132215793 /nfs/dbraw/zinc/21/57/93/132215793.db2.gz YUZRIQNBQFPWRI-ZDUSSCGKSA-N 2 1 365.441 1.528 1 0 FDAFMP Nc1cccc(C[C@H]2C[NH2+]C[C@H]2N[C@@H]2CC[N@@H+](Cc3ccccc3)C2)n1 ZINC000040413010 208252720 /nfs/dbraw/zinc/25/27/20/208252720.db2.gz LRHACORCDMSTKJ-DFQSSKMNSA-N 2 1 351.498 1.658 1 0 FDAFMP Oc1ccc(C2=[NH+]CCN2)cc1-c1cn(-c2cccc(C3=[NH+]CCN3)c2)nn1 ZINC000045254433 208330518 /nfs/dbraw/zinc/33/05/18/208330518.db2.gz MWBLBYINEUNXRT-UHFFFAOYSA-N 2 1 373.420 1.340 1 0 FDAFMP COc1cccc(Nc2nc(N3CC[NH+](C)CC3)nc3c2CC[NH2+]CC3)c1 ZINC000096928124 132226642 /nfs/dbraw/zinc/22/66/42/132226642.db2.gz LDDHNSZJTGROPX-UHFFFAOYSA-N 2 1 368.485 1.669 1 0 FDAFMP Cc1nc2c(c(N(C)C[C@H]3Cc4ccccc4C[N@H+]3C)n1)CC[NH2+]CC2 ZINC000065431124 221219302 /nfs/dbraw/zinc/21/93/02/221219302.db2.gz LWDHSQLPNDLWKJ-GOSISDBHSA-N 2 1 351.498 1.966 1 0 FDAFMP C[NH+]1[C@@H]2CC[C@H]1C[C@@H](OC(=O)/C=C/C(=O)O[C@H]1C[C@H]3CC[C@@H](C1)[N@@H+]3C)C2 ZINC000103234048 222327355 /nfs/dbraw/zinc/32/73/55/222327355.db2.gz HPYPBYFMSXFPSQ-BSGCNJEASA-N 2 1 362.470 1.879 1 0 FDAFMP C/C=C/C[C@@H]1C[NH2+][C@H]2C(=O)NCCCC[N@@H+](C)[C@@H](C(C)C)C(=O)O[C@@H]12 ZINC000169323768 206250095 /nfs/dbraw/zinc/25/00/95/206250095.db2.gz ROOMXEZZOCZIFM-FVSZNNMBSA-N 2 1 351.491 1.319 1 0 FDAFMP C/C=C/C[C@@H]1C[NH2+][C@H]2C(=O)NCCCC[N@H+](C)[C@@H](C(C)C)C(=O)O[C@@H]12 ZINC000169323768 206250100 /nfs/dbraw/zinc/25/01/00/206250100.db2.gz ROOMXEZZOCZIFM-FVSZNNMBSA-N 2 1 351.491 1.319 1 0 FDAFMP Oc1ccc(C2=[NH+]CCN2)cc1-c1cn(-c2ccc(C3=[NH+]CCN3)cc2)nn1 ZINC000045284565 205118334 /nfs/dbraw/zinc/11/83/34/205118334.db2.gz HCVLBPAYXNJYMI-UHFFFAOYSA-N 2 1 373.420 1.340 1 0 FDAFMP CC[NH+]1CCN(CC(=O)N2CC[C@@]3(C2)CCC[N@@H+](CC(C)(C)C)C3)CC1 ZINC000020908902 206334073 /nfs/dbraw/zinc/33/40/73/206334073.db2.gz XAOLFGYMJFNTLK-NRFANRHFSA-N 2 1 364.578 1.985 1 0 FDAFMP OCCOCC[NH2+][C@@H]1CC(=S)N2C[C@@H]3CCC[N@@H+]4CCC[C@H]([C@H]2C1)[C@H]34 ZINC000064549761 205300867 /nfs/dbraw/zinc/30/08/67/205300867.db2.gz QYPJPVMLEBEMQT-NRUGXNMXSA-N 2 1 367.559 1.250 1 0 FDAFMP CC[NH+]1CCN(CC(=O)N2CC[C@]3(C2)CCC[N@@H+](CC(C)(C)C)C3)CC1 ZINC000020908899 206333927 /nfs/dbraw/zinc/33/39/27/206333927.db2.gz XAOLFGYMJFNTLK-OAQYLSRUSA-N 2 1 364.578 1.985 1 0 FDAFMP C[C@H](NC(=O)C1([NH3+])CCN(c2[nH+]cnc3[nH]ccc32)CC1)c1ccccn1 ZINC000095583787 132215801 /nfs/dbraw/zinc/21/58/01/132215801.db2.gz ZBHPPMORCCNMSS-ZDUSSCGKSA-N 2 1 365.441 1.528 1 0 FDAFMP NC(=O)C[NH+]1CCC(n2cc(-c3cccc(O)c3)c3c2nc[nH+]c3N)CC1 ZINC000000590741 219304737 /nfs/dbraw/zinc/30/47/37/219304737.db2.gz CHWHVQUNCYDPDK-UHFFFAOYSA-N 2 1 366.425 1.508 1 0 FDAFMP C/C=C/C[C@@H]1C[NH2+][C@@H]2C(=O)NCCCC[N@@H+](C)[C@@H](C(C)C)C(=O)O[C@@H]12 ZINC000169323762 206250763 /nfs/dbraw/zinc/25/07/63/206250763.db2.gz ROOMXEZZOCZIFM-AHVDYJSASA-N 2 1 351.491 1.319 1 0 FDAFMP C/C=C/C[C@@H]1C[NH2+][C@@H]2C(=O)NCCCC[N@H+](C)[C@@H](C(C)C)C(=O)O[C@@H]12 ZINC000169323762 206250767 /nfs/dbraw/zinc/25/07/67/206250767.db2.gz ROOMXEZZOCZIFM-AHVDYJSASA-N 2 1 351.491 1.319 1 0 FDAFMP C[NH+]1CCN(c2nc3c(c(Nc4ccc(F)cc4)n2)CC[NH2+]CC3)CC1 ZINC000096928125 132226493 /nfs/dbraw/zinc/22/64/93/132226493.db2.gz KMFRBMFITDKXTP-UHFFFAOYSA-N 2 1 356.449 1.799 1 0 FDAFMP Oc1cc(C2=[NH+]CCN2)ccc1-c1cn(-c2cccc(C3=[NH+]CCN3)c2)nn1 ZINC000045283927 208329500 /nfs/dbraw/zinc/32/95/00/208329500.db2.gz DRPCIUBTRAQWGL-UHFFFAOYSA-N 2 1 373.420 1.340 1 0 FDAFMP C[C@@H](NC(=O)C1([NH3+])CCN(c2[nH+]cnc3[nH]ccc32)CC1)c1ccccn1 ZINC000095583788 132215809 /nfs/dbraw/zinc/21/58/09/132215809.db2.gz ZBHPPMORCCNMSS-CYBMUJFWSA-N 2 1 365.441 1.528 1 0 FDAFMP CC[N@H+](CCO)C[C@@H]1CN(c2cc(C(F)(F)F)cc(C)[nH+]2)C[C@@H]1CO ZINC000091595645 521120514 /nfs/dbraw/zinc/12/05/14/521120514.db2.gz ZADBQJNQFFXRJJ-ZIAGYGMSSA-N 2 1 361.408 1.768 1 0 FDAFMP CC[N@@H+](CCO)C[C@@H]1CN(c2cc(C(F)(F)F)cc(C)[nH+]2)C[C@@H]1CO ZINC000091595645 521120520 /nfs/dbraw/zinc/12/05/20/521120520.db2.gz ZADBQJNQFFXRJJ-ZIAGYGMSSA-N 2 1 361.408 1.768 1 0 FDAFMP Cc1ccccc1CSc1nc(N2C[C@H](O)[C@@H]([NH+](C)C)C2)cc(N)[nH+]1 ZINC000095373877 671523997 /nfs/dbraw/zinc/52/39/97/671523997.db2.gz NJCQPHQLERUCDZ-GJZGRUSLSA-N 2 1 359.499 1.771 1 0 FDAFMP C[N@@H+](CC1(CO)CCOCC1)[C@@H]1c2ccccc2C2(CC[NH2+]CC2)[C@H]1O ZINC000019742838 211252925 /nfs/dbraw/zinc/25/29/25/211252925.db2.gz ZJYGQRJMFVWIGE-MOPGFXCFSA-N 2 1 360.498 1.444 1 0 FDAFMP CCc1[nH+]c2ccc(C(=O)NCC[NH+](C)C)cn2c1N(CC)CCOC ZINC000061902699 221135527 /nfs/dbraw/zinc/13/55/27/221135527.db2.gz MNOWBQVIMUFIQW-UHFFFAOYSA-N 2 1 361.490 1.661 3 0 FDAFMP C[NH+]1CCN([C@@H]2CC[N@H+](Cc3ccc(-n4cccn4)cc3)C[C@H]2O)CC1 ZINC000020538877 220334054 /nfs/dbraw/zinc/33/40/54/220334054.db2.gz CBHVWKZYNMWQAN-WOJBJXKFSA-N 2 1 355.486 1.055 1 0 FDAFMP C[NH+]1CCN([C@@H]2CC[N@@H+](Cc3ccc(-n4cccn4)cc3)C[C@H]2O)CC1 ZINC000020538877 220334058 /nfs/dbraw/zinc/33/40/58/220334058.db2.gz CBHVWKZYNMWQAN-WOJBJXKFSA-N 2 1 355.486 1.055 1 0 FDAFMP