smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=[N+]([O-])c1ccc(N2CCC[C@@H]2C[N@@H+]2CCC[C@H]2CO)c(Br)c1 ZINC000301729797 563411635 /nfs/dbraw/zinc/41/16/35/563411635.db2.gz RTQMYSKEBMUYBZ-KGLIPLIRSA-N 1 1 384.274 2.783 10 5 GFBEMO C[NH+](C)C[C@H](NS(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-])c1ccccc1 ZINC000029964641 654581039 /nfs/dbraw/zinc/58/10/39/654581039.db2.gz GNYSOAHPZZGUJW-AWEZNQCLSA-N 1 1 383.857 2.829 10 5 GFBEMO CC[N@H+]1CCC[C@@H]1CN(C)C(=O)Cc1ccc([N+](=O)[O-])cc1Br ZINC000154655685 551480645 /nfs/dbraw/zinc/48/06/45/551480645.db2.gz ORYVMFITQQTYOA-CQSZACIVSA-N 1 1 384.274 2.843 10 5 GFBEMO CC[N@H+]1CCC[C@H]1CN(C)S(=O)(=O)c1cc([N+](=O)[O-])c(Cl)cc1C ZINC000125500486 654795976 /nfs/dbraw/zinc/79/59/76/654795976.db2.gz LCEUACZKOJZHOF-LBPRGKRZSA-N 1 1 375.878 2.661 10 5 GFBEMO Cc1[nH+]ccn1C[C@H]1CCCN1S(=O)(=O)c1c(Cl)cccc1[N+](=O)[O-] ZINC000173842620 552093897 /nfs/dbraw/zinc/09/38/97/552093897.db2.gz XCYPUKLYGLJHPN-GFCCVEGCSA-N 1 1 384.845 2.606 10 5 GFBEMO O=C(c1cc(Br)cc([N+](=O)[O-])c1Cl)N1CC[N@H+]2CCC[C@H]2C1 ZINC000179168943 552186110 /nfs/dbraw/zinc/18/61/10/552186110.db2.gz KQIPRUHCADIJFL-JTQLQIEISA-N 1 1 388.649 2.931 10 5 GFBEMO CC[N@@H+]1CCC[C@H]1CN(C)c1ccc(S(=O)(=O)C(F)F)cc1[N+](=O)[O-] ZINC000175166972 655214477 /nfs/dbraw/zinc/21/44/77/655214477.db2.gz JFWPGDRGBTZMBG-NSHDSACASA-N 1 1 377.413 2.512 10 5 GFBEMO CC[N@H+]1CCC[C@H]1CN(C)c1ccc(S(=O)(=O)C(F)F)cc1[N+](=O)[O-] ZINC000175166972 655214479 /nfs/dbraw/zinc/21/44/79/655214479.db2.gz JFWPGDRGBTZMBG-NSHDSACASA-N 1 1 377.413 2.512 10 5 GFBEMO O=[N+]([O-])c1ccc(N2CCC[C@H]2C[N@@H+]2CCC[C@@H]2CO)c(Br)c1 ZINC000301729798 563411538 /nfs/dbraw/zinc/41/15/38/563411538.db2.gz RTQMYSKEBMUYBZ-UONOGXRCSA-N 1 1 384.274 2.783 10 5 GFBEMO CC[N@H+]1CCC[C@H]1CN(C)C(=O)Cc1ccc([N+](=O)[O-])cc1Br ZINC000154655805 551480390 /nfs/dbraw/zinc/48/03/90/551480390.db2.gz ORYVMFITQQTYOA-AWEZNQCLSA-N 1 1 384.274 2.843 10 5 GFBEMO O=[N+]([O-])c1ccc(N2CCC[C@H]2C[N@@H+]2CCC[C@H]2CO)c(Br)c1 ZINC000301729796 563411779 /nfs/dbraw/zinc/41/17/79/563411779.db2.gz RTQMYSKEBMUYBZ-KBPBESRZSA-N 1 1 384.274 2.783 10 5 GFBEMO CC[C@@H]1C[N@H+]2CCC[C@H]2CN1S(=O)(=O)c1cc([N+](=O)[O-])c(Cl)cc1C ZINC000246752651 655430521 /nfs/dbraw/zinc/43/05/21/655430521.db2.gz ZZMVJRQIBZERPD-OLZOCXBDSA-N 1 1 387.889 2.804 10 5 GFBEMO O=[N+]([O-])c1ccc(S(=O)(=O)N2C[C@H]3CCC[N@@H+]3Cc3ccccc32)s1 ZINC000180948314 552241619 /nfs/dbraw/zinc/24/16/19/552241619.db2.gz IXRKWOAMJDQGFM-CYBMUJFWSA-N 1 1 379.463 2.830 10 5 GFBEMO O=[N+]([O-])c1ccc(S(=O)(=O)N2C[C@H]3CCC[N@H+]3Cc3ccccc32)s1 ZINC000180948314 552241621 /nfs/dbraw/zinc/24/16/21/552241621.db2.gz IXRKWOAMJDQGFM-CYBMUJFWSA-N 1 1 379.463 2.830 10 5 GFBEMO O=[N+]([O-])c1ccc(S(=O)(=O)N2C[C@@H]3CCC[N@@H+]3Cc3ccccc32)s1 ZINC000180948337 552241089 /nfs/dbraw/zinc/24/10/89/552241089.db2.gz IXRKWOAMJDQGFM-ZDUSSCGKSA-N 1 1 379.463 2.830 10 5 GFBEMO O=[N+]([O-])c1ccc(S(=O)(=O)N2C[C@@H]3CCC[N@H+]3Cc3ccccc32)s1 ZINC000180948337 552241091 /nfs/dbraw/zinc/24/10/91/552241091.db2.gz IXRKWOAMJDQGFM-ZDUSSCGKSA-N 1 1 379.463 2.830 10 5 GFBEMO C[NH+](C)C[C@@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1Cl)c1ccccc1 ZINC000055989641 551175368 /nfs/dbraw/zinc/17/53/68/551175368.db2.gz PLVWSEMEVMOBQM-OAHLLOKOSA-N 1 1 383.857 2.829 10 5 GFBEMO Cc1[nH+]ccn1C[C@H]1CCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1Cl ZINC000173841654 552093547 /nfs/dbraw/zinc/09/35/47/552093547.db2.gz ZCLKEWQYUOGXBQ-CYBMUJFWSA-N 1 1 384.845 2.606 10 5 GFBEMO CC[N@H+]1CCC[C@@H]1CN(C)S(=O)(=O)c1cc([N+](=O)[O-])c(Cl)cc1C ZINC000125500227 654796094 /nfs/dbraw/zinc/79/60/94/654796094.db2.gz LCEUACZKOJZHOF-GFCCVEGCSA-N 1 1 375.878 2.661 10 5 GFBEMO C[NH+](C)C[C@H](NS(=O)(=O)c1cc(Cl)ccc1[N+](=O)[O-])c1ccccc1 ZINC000101569603 655044409 /nfs/dbraw/zinc/04/44/09/655044409.db2.gz NNNOOMYIPCZZSG-AWEZNQCLSA-N 1 1 383.857 2.829 10 5 GFBEMO C[NH+](C)C[C@@H](NS(=O)(=O)c1cc(Cl)ccc1[N+](=O)[O-])c1ccccc1 ZINC000101569605 655044358 /nfs/dbraw/zinc/04/43/58/655044358.db2.gz NNNOOMYIPCZZSG-CQSZACIVSA-N 1 1 383.857 2.829 10 5 GFBEMO CC[C@H]1C[N@H+]2CCC[C@H]2CN1S(=O)(=O)c1cc([N+](=O)[O-])c(C)cc1Cl ZINC000246187299 655429445 /nfs/dbraw/zinc/42/94/45/655429445.db2.gz UWJODLYDGGCJGF-STQMWFEESA-N 1 1 387.889 2.804 10 5 GFBEMO Cc1[nH+]ccn1C[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-] ZINC000173840029 552093568 /nfs/dbraw/zinc/09/35/68/552093568.db2.gz UAHWMRWULVRSRT-ZDUSSCGKSA-N 1 1 384.845 2.606 10 5 GFBEMO O=C(c1cc(Br)cc([N+](=O)[O-])c1Cl)N1CC[N@H+]2CCC[C@@H]2C1 ZINC000179168870 552186237 /nfs/dbraw/zinc/18/62/37/552186237.db2.gz KQIPRUHCADIJFL-SNVBAGLBSA-N 1 1 388.649 2.931 10 5 GFBEMO CC[C@@H]1C[N@H+]2CCC[C@H]2CN1S(=O)(=O)c1cc([N+](=O)[O-])c(C)cc1Cl ZINC000246187292 655429428 /nfs/dbraw/zinc/42/94/28/655429428.db2.gz UWJODLYDGGCJGF-OLZOCXBDSA-N 1 1 387.889 2.804 10 5 GFBEMO C[NH+](C)C[C@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1Cl)c1ccccc1 ZINC000055989640 551175347 /nfs/dbraw/zinc/17/53/47/551175347.db2.gz PLVWSEMEVMOBQM-HNNXBMFYSA-N 1 1 383.857 2.829 10 5 GFBEMO C[C@@H](C[N@H+](C)Cc1ccccc1)Nc1sc(S(C)(=O)=O)cc1[N+](=O)[O-] ZINC000180347038 552223447 /nfs/dbraw/zinc/22/34/47/552223447.db2.gz VMOVCINVAZUKDR-LBPRGKRZSA-N 1 1 383.495 2.992 10 5 GFBEMO C[C@@H](C[N@@H+](C)Cc1ccccc1)Nc1sc(S(C)(=O)=O)cc1[N+](=O)[O-] ZINC000180347038 552223450 /nfs/dbraw/zinc/22/34/50/552223450.db2.gz VMOVCINVAZUKDR-LBPRGKRZSA-N 1 1 383.495 2.992 10 5 GFBEMO C[NH+](C)C[C@@H](NS(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-])c1ccccc1 ZINC000029964639 654581064 /nfs/dbraw/zinc/58/10/64/654581064.db2.gz GNYSOAHPZZGUJW-CQSZACIVSA-N 1 1 383.857 2.829 10 5 GFBEMO Cc1[nH+]ccn1C[C@@H]1CCCN1S(=O)(=O)c1c(Cl)cccc1[N+](=O)[O-] ZINC000173842607 552093856 /nfs/dbraw/zinc/09/38/56/552093856.db2.gz XCYPUKLYGLJHPN-LBPRGKRZSA-N 1 1 384.845 2.606 10 5 GFBEMO CC[C@H]1C[N@H+]2CCC[C@H]2CN1S(=O)(=O)c1cc([N+](=O)[O-])c(Cl)cc1C ZINC000246752659 655430552 /nfs/dbraw/zinc/43/05/52/655430552.db2.gz ZZMVJRQIBZERPD-STQMWFEESA-N 1 1 387.889 2.804 10 5 GFBEMO C[N@@H+](CCO)C1CCN(C(=O)c2cc(F)c(Cl)c([N+](=O)[O-])c2Cl)CC1 ZINC000897394251 663604026 /nfs/dbraw/zinc/60/40/26/663604026.db2.gz ILJDPAUXYRCWFW-UHFFFAOYSA-N 1 1 394.230 2.569 10 5 GFBEMO Cc1[nH+]ccn1C[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-] ZINC000173840040 552093716 /nfs/dbraw/zinc/09/37/16/552093716.db2.gz UAHWMRWULVRSRT-CYBMUJFWSA-N 1 1 384.845 2.606 10 5 GFBEMO Cc1[nH+]ccn1C[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)ccc1[N+](=O)[O-] ZINC000173842488 552093680 /nfs/dbraw/zinc/09/36/80/552093680.db2.gz DZZCFJXOUKHWTG-ZDUSSCGKSA-N 1 1 384.845 2.606 10 5 GFBEMO CC[C@H]1C[N@H+]2CCC[C@@H]2CN1S(=O)(=O)c1cc([N+](=O)[O-])c(Cl)cc1C ZINC000124357180 654775189 /nfs/dbraw/zinc/77/51/89/654775189.db2.gz ZZMVJRQIBZERPD-QWHCGFSZSA-N 1 1 387.889 2.804 10 5 GFBEMO O=[N+]([O-])c1ccc(N2CCC[C@@H]2C[N@@H+]2CCC[C@@H]2CO)c(Br)c1 ZINC000301729799 563412027 /nfs/dbraw/zinc/41/20/27/563412027.db2.gz RTQMYSKEBMUYBZ-ZIAGYGMSSA-N 1 1 384.274 2.783 10 5 GFBEMO CCOCC[N@H+]1CCN(c2ncc(Br)cc2[N+](=O)[O-])C[C@H]1CC ZINC000130589213 551366789 /nfs/dbraw/zinc/36/67/89/551366789.db2.gz VGPHLAHDDYKERZ-CYBMUJFWSA-N 1 1 387.278 2.689 10 5 GFBEMO Cc1[nH+]ccn1C[C@H]1CCCN1S(=O)(=O)c1cc(Cl)ccc1[N+](=O)[O-] ZINC000173842503 552093588 /nfs/dbraw/zinc/09/35/88/552093588.db2.gz DZZCFJXOUKHWTG-CYBMUJFWSA-N 1 1 384.845 2.606 10 5 GFBEMO CCOCC[N@H+]1CCN(c2ncc(Br)cc2[N+](=O)[O-])C[C@@H]1CC ZINC000130589450 551366676 /nfs/dbraw/zinc/36/66/76/551366676.db2.gz VGPHLAHDDYKERZ-ZDUSSCGKSA-N 1 1 387.278 2.689 10 5 GFBEMO Cc1[nH+]ccn1C[C@@H]1CCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1Cl ZINC000173841640 552093707 /nfs/dbraw/zinc/09/37/07/552093707.db2.gz ZCLKEWQYUOGXBQ-ZDUSSCGKSA-N 1 1 384.845 2.606 10 5 GFBEMO CC[N@@H+]1CCC[C@@H]1CN(C)c1ccc(S(=O)(=O)C(F)F)cc1[N+](=O)[O-] ZINC000175166952 655214381 /nfs/dbraw/zinc/21/43/81/655214381.db2.gz JFWPGDRGBTZMBG-LLVKDONJSA-N 1 1 377.413 2.512 10 5 GFBEMO CC[N@H+]1CCC[C@@H]1CN(C)c1ccc(S(=O)(=O)C(F)F)cc1[N+](=O)[O-] ZINC000175166952 655214386 /nfs/dbraw/zinc/21/43/86/655214386.db2.gz JFWPGDRGBTZMBG-LLVKDONJSA-N 1 1 377.413 2.512 10 5 GFBEMO CC[C@@H]1C[N@H+]2CCC[C@@H]2CN1S(=O)(=O)c1cc([N+](=O)[O-])c(Cl)cc1C ZINC000124356967 654775153 /nfs/dbraw/zinc/77/51/53/654775153.db2.gz ZZMVJRQIBZERPD-CHWSQXEVSA-N 1 1 387.889 2.804 10 5 GFBEMO