smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(C)CCNC(=O)C[C@@H]1NC(=O)N(Cc2cccc(F)c2)C1=O ZINC000218340219 535883513 /nfs/dbraw/zinc/88/35/13/535883513.db2.gz XCOQPPDAVZXKHQ-ZDUSSCGKSA-N 0 3 336.367 0.314 50 70 ECIAHN Cc1cc(=O)[n-]c(NCCNc2cc(C3CC([NH3+])C3)nc(N)n2)n1 ZINC000218435708 241321893 /nfs/dbraw/zinc/32/18/93/241321893.db2.gz ZENNWHUQOUIMPL-UHFFFAOYSA-N 0 3 330.396 0.179 50 70 ECIAHN CN(C)CCO[C@H]1CCOC[C@H]1NC(=O)c1[nH]nc(N)c1Cl ZINC000218773391 241346192 /nfs/dbraw/zinc/34/61/92/241346192.db2.gz GQAZUZXOSSRVAA-BDAKNGLRSA-N 0 3 331.804 0.111 50 70 ECIAHN C[C@H]1CN(Cc2ccccc2)C[C@@H]1NC(=O)N1CCN(C)C(=O)C1 ZINC000159966496 436867160 /nfs/dbraw/zinc/86/71/60/436867160.db2.gz GVRGHNHWOGDCAA-HOCLYGCPSA-N 0 3 330.432 0.991 50 70 ECIAHN CN(CC(=O)N1CCN(C2CCN(C)CC2)CC1)Cc1ccncc1 ZINC000217084235 241236759 /nfs/dbraw/zinc/23/67/59/241236759.db2.gz UBVMFHAFEFDFQB-UHFFFAOYSA-N 0 3 345.491 0.752 50 70 ECIAHN CCN1CCC[C@@H]1CNC(=O)C[C@@H]1NC(=O)N(Cc2ccco2)C1=O ZINC000218228141 535560847 /nfs/dbraw/zinc/56/08/47/535560847.db2.gz KXUWXNISRTYLFX-OCCSQVGLSA-N 0 3 348.403 0.691 50 70 ECIAHN Cc1cc(C(F)(F)F)nn1CCNC(=O)CCN1CCN(C)CC1 ZINC000218247646 545920562 /nfs/dbraw/zinc/92/05/62/545920562.db2.gz SLRAHTGZAXIHSK-UHFFFAOYSA-N 0 3 347.385 0.964 50 70 ECIAHN Cc1c(NC(=O)CN2CCN(c3ccncc3)C[C@@H](O)C2)cnn1C ZINC000217034634 241233883 /nfs/dbraw/zinc/23/38/83/241233883.db2.gz JZLXNAHXRBRZFZ-HNNXBMFYSA-N 0 3 344.419 0.245 50 70 ECIAHN CN1CCN(C)[C@@H](CC(=O)N2CCC(Oc3ncccn3)CC2)C1 ZINC000216993580 241228822 /nfs/dbraw/zinc/22/88/22/241228822.db2.gz JRLJCNYTTLQHME-AWEZNQCLSA-N 0 3 333.436 0.482 50 70 ECIAHN CCCn1ccnc1CN1CCC(N2CCN(CCO)CC2)CC1 ZINC000217507970 241255091 /nfs/dbraw/zinc/25/50/91/241255091.db2.gz BLGJEAXPCYLICJ-UHFFFAOYSA-N 0 3 335.496 0.867 50 70 ECIAHN C[C@@H](O)[C@H](N)C(=O)N1CCc2[nH]c(-c3cccc(CO)c3)nc2C1 ZINC000218226955 241307613 /nfs/dbraw/zinc/30/76/13/241307613.db2.gz FOXHZHASZJVKFA-BMIGLBTASA-N 0 3 330.388 0.162 50 70 ECIAHN C[C@@H](O)[C@H](N)C(=O)N1CCc2nc(-c3cccc(CO)c3)[nH]c2C1 ZINC000218226955 241307618 /nfs/dbraw/zinc/30/76/18/241307618.db2.gz FOXHZHASZJVKFA-BMIGLBTASA-N 0 3 330.388 0.162 50 70 ECIAHN COc1cc(N[C@@H]2CCOC[C@H]2OCCN(C)C)nc(OC)n1 ZINC000218267731 241310196 /nfs/dbraw/zinc/31/01/96/241310196.db2.gz BIEUSLMDSGUDBI-VXGBXAGGSA-N 0 3 326.397 0.641 50 70 ECIAHN CN1CCC(C(=O)NC[C@H]2CN(C)C(=O)CO2)(c2ccccc2)CC1 ZINC000217524842 241254628 /nfs/dbraw/zinc/25/46/28/241254628.db2.gz KSDIHUPAKPXNAG-INIZCTEOSA-N 0 3 345.443 0.623 50 70 ECIAHN Cc1[nH]nc(C(=O)N[C@@H]2COCC[C@@H]2OCCN(C)C)c1Cl ZINC000218306801 241313689 /nfs/dbraw/zinc/31/36/89/241313689.db2.gz PTBMXHNUCSJFQG-MNOVXSKESA-N 0 3 330.816 0.837 50 70 ECIAHN CC(C)[N@@H+]1C[C@@H](C)[C@@H](NC(=O)C[N-]S(=O)(=O)c2cccs2)C1 ZINC000161282999 436887659 /nfs/dbraw/zinc/88/76/59/436887659.db2.gz SLQGURQMKZZOKB-NEPJUHHUSA-N 0 3 345.490 0.871 50 70 ECIAHN CC(C)[N@H+]1C[C@@H](C)[C@@H](NC(=O)C[N-]S(=O)(=O)c2cccs2)C1 ZINC000161282999 436887664 /nfs/dbraw/zinc/88/76/64/436887664.db2.gz SLQGURQMKZZOKB-NEPJUHHUSA-N 0 3 345.490 0.871 50 70 ECIAHN C[NH2+]C[C@H]1CCCN1C(=O)c1ccc([C@@]2(C)NC(=O)[N-]C2=O)cc1 ZINC000161195087 436885373 /nfs/dbraw/zinc/88/53/73/436885373.db2.gz BXIKBDUYNBGMQL-CXAGYDPISA-N 0 3 330.388 0.565 50 70 ECIAHN CN1CCC(C(=O)NC[C@@H]2CN(C)C(=O)CO2)(c2ccccc2)CC1 ZINC000217524762 241255412 /nfs/dbraw/zinc/25/54/12/241255412.db2.gz KSDIHUPAKPXNAG-MRXNPFEDSA-N 0 3 345.443 0.623 50 70 ECIAHN C[NH2+]C[C@H]1CCCN1C(=O)c1ccc([C@]2(C)NC(=O)[N-]C2=O)cc1 ZINC000161194967 436885704 /nfs/dbraw/zinc/88/57/04/436885704.db2.gz BXIKBDUYNBGMQL-DYVFJYSZSA-N 0 3 330.388 0.565 50 70 ECIAHN CN(CC(=O)N[C@H]1[C@H]2CCO[C@H]2[C@@H]1N1CCCC1)Cc1ccccn1 ZINC000218351412 241315221 /nfs/dbraw/zinc/31/52/21/241315221.db2.gz IHHLBXFZNGOOIE-QXCFHYIPSA-N 0 3 344.459 0.881 50 70 ECIAHN CN1CCN(CC[C@@H]2CCCCN2C(=O)c2c[nH]c(=O)cn2)CC1 ZINC000217989741 545920648 /nfs/dbraw/zinc/92/06/48/545920648.db2.gz CQAYCPHGLXAPCP-AWEZNQCLSA-N 0 3 333.436 0.814 50 70 ECIAHN Nc1ncccc1C[N@@H+]1CCN(c2ncnc3[n-]cnc32)C[C@@H](O)C1 ZINC000217046766 241233984 /nfs/dbraw/zinc/23/39/84/241233984.db2.gz HQUHZHQSEKCDEH-LBPRGKRZSA-N 0 3 340.391 0.013 50 70 ECIAHN Nc1ncccc1C[N@H+]1CCN(c2ncnc3[n-]cnc32)C[C@@H](O)C1 ZINC000217046766 241233989 /nfs/dbraw/zinc/23/39/89/241233989.db2.gz HQUHZHQSEKCDEH-LBPRGKRZSA-N 0 3 340.391 0.013 50 70 ECIAHN Nc1ncccc1CN1CCN(c2ncnc3[nH]cnc32)C[C@@H](O)C1 ZINC000217046766 241233995 /nfs/dbraw/zinc/23/39/95/241233995.db2.gz HQUHZHQSEKCDEH-LBPRGKRZSA-N 0 3 340.391 0.013 50 70 ECIAHN O=C(NCc1c[nH]c(=O)[nH]c1=O)C1CCN(Cc2ccco2)CC1 ZINC000217726931 241272491 /nfs/dbraw/zinc/27/24/91/241272491.db2.gz UMBWIELCXQTEEQ-UHFFFAOYSA-N 0 3 332.360 0.185 50 70 ECIAHN COc1cc2c(cc1OC)CC(=O)N(CC(=O)NCCN(C)C)C=C2 ZINC000217680498 241267305 /nfs/dbraw/zinc/26/73/05/241267305.db2.gz YYQQTKLFQGQENS-UHFFFAOYSA-N 0 3 347.415 0.737 50 70 ECIAHN C[NH+](C)CCO[C@@H]1COCC[C@H]1NC(=O)CCc1nc(Cl)n[n-]1 ZINC000218438721 545920410 /nfs/dbraw/zinc/92/04/10/545920410.db2.gz PBJAUYIXDCSUEE-GHMZBOCLSA-N 0 3 345.831 0.243 50 70 ECIAHN CN1CCC(N2CCC[C@H]2C(=O)NCc2cnc3cnccn23)CC1 ZINC000218622240 536340433 /nfs/dbraw/zinc/34/04/33/536340433.db2.gz MHXLABLOLQHMMI-INIZCTEOSA-N 0 3 342.447 0.904 50 70 ECIAHN CN(C)CCO[C@H]1CCOC[C@H]1NC(=O)Cc1n[nH]c2ccccc12 ZINC000218617734 241335516 /nfs/dbraw/zinc/33/55/16/241335516.db2.gz BDQAKXLNIIVPBH-SJORKVTESA-N 0 3 346.431 0.957 50 70 ECIAHN CN1CCN(CC[C@H]2CCCCN2C(=O)c2c[nH]c(=O)cn2)CC1 ZINC000217989820 241290336 /nfs/dbraw/zinc/29/03/36/241290336.db2.gz CQAYCPHGLXAPCP-CQSZACIVSA-N 0 3 333.436 0.814 50 70 ECIAHN Cc1cc(NC(=O)CN2CCN(C3CCOCC3)C[C@@H](O)C2)no1 ZINC000217576607 241260919 /nfs/dbraw/zinc/26/09/19/241260919.db2.gz JXKVCJVHBMUCOT-AWEZNQCLSA-N 0 3 338.408 0.079 50 70 ECIAHN O[C@H]1CN(Cc2cnn3cccnc23)CCN(C2CCOCC2)C1 ZINC000217815913 241277025 /nfs/dbraw/zinc/27/70/25/241277025.db2.gz BCDHWDLOGKFHNT-INIZCTEOSA-N 0 3 331.420 0.387 50 70 ECIAHN CN(C)CCO[C@H]1CCOC[C@H]1NC(=O)c1ccc2c(c1)OCO2 ZINC000218294171 241312965 /nfs/dbraw/zinc/31/29/65/241312965.db2.gz AGQKZRPCZREIRH-KGLIPLIRSA-N 0 3 336.388 0.881 50 70 ECIAHN CN1CCN(C)[C@@H](CC(=O)N2CCN(Cc3cccc(O)c3)CC2)C1 ZINC000216938679 241226096 /nfs/dbraw/zinc/22/60/96/241226096.db2.gz AJAZHZGXLZCRGU-KRWDZBQOSA-N 0 3 346.475 0.672 50 70 ECIAHN CCN1CCC[C@H]1CNC(=O)C[C@@H]1NC(=O)N(Cc2ccco2)C1=O ZINC000218228202 535599090 /nfs/dbraw/zinc/59/90/90/535599090.db2.gz KXUWXNISRTYLFX-JSGCOSHPSA-N 0 3 348.403 0.691 50 70 ECIAHN CC(C)[N@H+]1C[C@H](NC(=O)C[N-]S(=O)(=O)c2cccs2)[C@@H](C)C1 ZINC000161283111 436888024 /nfs/dbraw/zinc/88/80/24/436888024.db2.gz SLQGURQMKZZOKB-RYUDHWBXSA-N 0 3 345.490 0.871 50 70 ECIAHN CC(C)[N@@H+]1C[C@H](NC(=O)C[N-]S(=O)(=O)c2cccs2)[C@@H](C)C1 ZINC000161283111 436888025 /nfs/dbraw/zinc/88/80/25/436888025.db2.gz SLQGURQMKZZOKB-RYUDHWBXSA-N 0 3 345.490 0.871 50 70 ECIAHN C[NH2+]C[C@@H]1CCCN1C(=O)c1ccc([C@@]2(C)NC(=O)[N-]C2=O)cc1 ZINC000161195328 277278109 /nfs/dbraw/zinc/27/81/09/277278109.db2.gz BXIKBDUYNBGMQL-SUMWQHHRSA-N 0 3 330.388 0.565 50 70 ECIAHN CO[C@H]1CN(C(C)C)C[C@@H]1NC(=O)CCc1c(C)nc(=O)[nH]c1C ZINC000218569810 241333573 /nfs/dbraw/zinc/33/35/73/241333573.db2.gz HAEFZQACADQJHB-GJZGRUSLSA-N 0 3 336.436 0.955 50 70 ECIAHN CCCCN1CCN(c2cncc(C(=O)N3CCCC3)n2)C[C@@H](O)C1 ZINC000217847485 241280114 /nfs/dbraw/zinc/28/01/14/241280114.db2.gz AFRKOHCWGZOKBX-HNNXBMFYSA-N 0 3 347.463 0.996 50 70 ECIAHN C[C@@H]1CN(Cc2ccccc2)C[C@@H]1NC(=O)N1CCN(C)C(=O)C1 ZINC000159966372 436866922 /nfs/dbraw/zinc/86/69/22/436866922.db2.gz GVRGHNHWOGDCAA-ZBFHGGJFSA-N 0 3 330.432 0.991 50 70 ECIAHN CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCc1ccc2[nH]c(C)nc2c1 ZINC000218769654 534567165 /nfs/dbraw/zinc/56/71/65/534567165.db2.gz JDTIQMSULBJXQP-INIZCTEOSA-N 0 3 340.387 0.958 50 70 ECIAHN COCCn1ccnc1CN1CCN(c2ccncc2)C[C@@H](O)C1 ZINC000217215480 241240796 /nfs/dbraw/zinc/24/07/96/241240796.db2.gz PWDJLWDFCBECJX-INIZCTEOSA-N 0 3 331.420 0.608 50 70 ECIAHN O=C(Cn1ccccc1=O)N[C@H]1[C@H]2CCO[C@H]2[C@@H]1N1CCCCC1 ZINC000218655701 241336879 /nfs/dbraw/zinc/33/68/79/241336879.db2.gz OSURKTHAEBPRRB-BVPBIZIASA-N 0 3 331.416 0.606 50 70 ECIAHN C[NH2+]C[C@@H]1CCCN1C(=O)c1ccc([C@]2(C)NC(=O)[N-]C2=O)cc1 ZINC000161195206 277278168 /nfs/dbraw/zinc/27/81/68/277278168.db2.gz BXIKBDUYNBGMQL-GUYCJALGSA-N 0 3 330.388 0.565 50 70 ECIAHN