smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[C@H](C)C[C@@H]([N-]S(=O)(=O)c1ccc([N+](=O)[O-])s1)C(=O)[O-] ZINC000776617177 580424366 /nfs/dbraw/zinc/42/43/66/580424366.db2.gz WPZVDOVAFLKWGG-JGVFFNPUSA-N -2 1 336.391 1.824 20 5 EDBDML O=C([O-])C1=CC[C@H]([N-]S(=O)(=O)c2c(Cl)cccc2[N+](=O)[O-])C1 ZINC000853069779 595654690 /nfs/dbraw/zinc/65/46/90/595654690.db2.gz SFDBKELHLJLUAA-QMMMGPOBSA-N -2 1 346.748 1.700 20 5 EDBDML O=C([O-])C1(C[N-]S(=O)(=O)c2c(Cl)cccc2[N+](=O)[O-])CC1 ZINC000297331294 303386446 /nfs/dbraw/zinc/38/64/46/303386446.db2.gz XVGMQBNGMPWMGY-UHFFFAOYSA-N -2 1 334.737 1.391 20 5 EDBDML CCOC(=O)c1nnc([N-]C(=O)c2cc([O-])ccc2[N+](=O)[O-])s1 ZINC000588677182 448911468 /nfs/dbraw/zinc/91/14/68/448911468.db2.gz LFSXOKOFZNCQCD-UHFFFAOYSA-N -2 1 338.301 1.581 20 5 EDBDML C[C@H](C(=O)[O-])C1([N-]S(=O)(=O)c2c(Cl)cccc2[N+](=O)[O-])CC1 ZINC000593275779 449202781 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305165956 /nfs/dbraw/zinc/16/59/56/305165956.db2.gz FPOZJSSSFBMLJO-UHFFFAOYSA-N -2 1 341.663 1.981 20 5 EDBDML O=C([O-])c1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)C[C@H]1CCOC1 ZINC000548524779 306130540 /nfs/dbraw/zinc/13/05/40/306130540.db2.gz ZUIAHUXTCLTEFV-QMMMGPOBSA-N -2 1 330.318 1.071 20 5 EDBDML O=C([O-])Cc1nc([N-]C(=O)c2cccc(Cl)c2[N+](=O)[O-])n[nH]1 ZINC000833269098 594816751 /nfs/dbraw/zinc/81/67/51/594816751.db2.gz ASURIHPKLJAGLD-UHFFFAOYSA-N -2 1 325.668 1.246 20 5 EDBDML C[C@H](C[N-]S(=O)(=O)c1cc(Cl)c(F)cc1[N+](=O)[O-])C(=O)[O-] ZINC000837286956 595074650 /nfs/dbraw/zinc/07/46/50/595074650.db2.gz PNBFTVLLJVJPKO-RXMQYKEDSA-N -2 1 340.716 1.386 20 5 EDBDML CC[C@@H](CC[N-]S(=O)(=O)c1cccc(F)c1[N+](=O)[O-])C(=O)[O-] ZINC000297257496 303379183 /nfs/dbraw/zinc/37/91/83/303379183.db2.gz RIGAMFHVAKLMQK-QMMMGPOBSA-N -2 1 334.325 1.513 20 5 EDBDML O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2cc(O)cc(F)c2)ccc1[O-] ZINC000448077036 305291691 /nfs/dbraw/zinc/29/16/91/305291691.db2.gz 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CC(C)[C@H](C(=O)[O-])[C@@H](C)[N-]S(=O)(=O)c1ccc([N+](=O)[O-])s1 ZINC000571994794 306578786 /nfs/dbraw/zinc/57/87/86/306578786.db2.gz YKGAVIXSWDFRIQ-XCBNKYQSSA-N -2 1 336.391 1.680 20 5 EDBDML O=C([O-])c1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)C[C@@H]1CCOC1 ZINC000548524778 306130553 /nfs/dbraw/zinc/13/05/53/306130553.db2.gz ZUIAHUXTCLTEFV-MRVPVSSYSA-N -2 1 330.318 1.071 20 5 EDBDML O=C1NCc2ccc([N-]S(=O)(=O)c3ccc([O-])c([N+](=O)[O-])c3)cc21 ZINC000069647163 441999318 /nfs/dbraw/zinc/99/93/18/441999318.db2.gz PDYIZBWWYZATOP-UHFFFAOYSA-N -2 1 349.324 1.345 20 5 EDBDML COc1ccc([N-]S(=O)(=O)c2cc([N+](=O)[O-])c([O-])cc2C)cn1 ZINC000337802578 444414458 /nfs/dbraw/zinc/41/44/58/444414458.db2.gz ZZTSUMNUTLCQKJ-UHFFFAOYSA-N -2 1 339.329 1.813 20 5 EDBDML C[C@H]1C[C@@H](S(=O)(=O)[N-]c2cc([N+](=O)[O-])ccc2C(=O)[O-])CCO1 ZINC000580718024 322086989 /nfs/dbraw/zinc/08/69/89/322086989.db2.gz KXCAVZKGLJYDQS-WPRPVWTQSA-N -2 1 344.345 1.602 20 5 EDBDML O=C([O-])C1(C[N-]S(=O)(=O)c2ccc([N+](=O)[O-])s2)CCCC1 ZINC000548553452 449058215 /nfs/dbraw/zinc/05/82/15/449058215.db2.gz CSRPSMRNDZZVOV-UHFFFAOYSA-N -2 1 334.375 1.580 20 5 EDBDML CCN(CC[N-]S(=O)(=O)c1cccc(F)c1[N+](=O)[O-])C(=O)[O-] ZINC000739440440 578283053 /nfs/dbraw/zinc/28/30/53/578283053.db2.gz XQJHTEXUZGOJGE-UHFFFAOYSA-N -2 1 335.313 1.012 20 5 EDBDML O=C([O-])[C@@H](CCF)[N-]S(=O)(=O)c1cc(Cl)ccc1[N+](=O)[O-] ZINC000848680508 595427674 /nfs/dbraw/zinc/42/76/74/595427674.db2.gz IUBBEMPZVDAHNW-SSDOTTSWSA-N -2 1 340.716 1.339 20 5 EDBDML CC(C)C[C@H](C[N-]S(=O)(=O)c1ccc([N+](=O)[O-])s1)C(=O)[O-] ZINC000262452575 139280057 /nfs/dbraw/zinc/28/00/57/139280057.db2.gz KCCFRCGHVOKQFT-MRVPVSSYSA-N -2 1 336.391 1.682 20 5 EDBDML C[C@@]([N-]S(=O)(=O)c1c(Cl)cccc1[N+](=O)[O-])(C(=O)[O-])C1CC1 ZINC000736663559 579009838 /nfs/dbraw/zinc/00/98/38/579009838.db2.gz BCSZRXFWVVPYBG-LBPRGKRZSA-N -2 1 348.764 1.780 20 5 EDBDML O=C(Nc1ncc(-c2nnn[n-]2)s1)c1ccc([N+](=O)[O-])c([O-])c1 ZINC000823379821 594194612 /nfs/dbraw/zinc/19/46/12/594194612.db2.gz JYDHSPREJCUETQ-UHFFFAOYSA-N -2 1 333.289 1.189 20 5 EDBDML O=C(Nc1ncc(-c2nn[n-]n2)s1)c1ccc([N+](=O)[O-])c([O-])c1 ZINC000823379821 594194613 /nfs/dbraw/zinc/19/46/13/594194613.db2.gz JYDHSPREJCUETQ-UHFFFAOYSA-N -2 1 333.289 1.189 20 5 EDBDML CCCCC[C@H]([N-]S(=O)(=O)c1ccc([N+](=O)[O-])s1)C(=O)[O-] ZINC000829347458 594600462 /nfs/dbraw/zinc/60/04/62/594600462.db2.gz JUZCALWLCNXLKK-QMMMGPOBSA-N -2 1 336.391 1.968 20 5 EDBDML O=C([O-])CCCCC[N-]S(=O)(=O)c1cccc(F)c1[N+](=O)[O-] ZINC000299067625 443944769 /nfs/dbraw/zinc/94/47/69/443944769.db2.gz WHJODFSZEOXDPM-UHFFFAOYSA-N -2 1 334.325 1.657 20 5 EDBDML O=C([O-])[C@H](C[N-]S(=O)(=O)c1ccc([N+](=O)[O-])s1)C1CCC1 ZINC000596026875 449323821 /nfs/dbraw/zinc/32/38/21/449323821.db2.gz OUSRWWPYRMMKMM-MRVPVSSYSA-N -2 1 334.375 1.436 20 5 EDBDML O=C([O-])COc1ccc(C=C2SC(=S)[N-]C2=O)cc1[N+](=O)[O-] ZINC000731563271 578676024 /nfs/dbraw/zinc/67/60/24/578676024.db2.gz OATXCMMGORIDTD-RUDMXATFSA-N -2 1 340.338 1.547 20 5 EDBDML O=C([O-])CCCCCC[N-]S(=O)(=O)c1cccnc1[N+](=O)[O-] ZINC000833224834 594808870 /nfs/dbraw/zinc/80/88/70/594808870.db2.gz APWXTWDABQEQBU-UHFFFAOYSA-N -2 1 331.350 1.303 20 5 EDBDML O=C([O-])N1CC(C[N-]S(=O)(=O)c2c(Cl)cccc2[N+](=O)[O-])C1 ZINC000834069269 595005184 /nfs/dbraw/zinc/00/51/84/595005184.db2.gz UZINAQGCERLZJE-UHFFFAOYSA-N -2 1 349.752 1.136 20 5 EDBDML C[C@@H]1CCC[C@@]([N-]S(=O)(=O)c2ccc([N+](=O)[O-])s2)(C(=O)[O-])C1 ZINC000548771014 306137489 /nfs/dbraw/zinc/13/74/89/306137489.db2.gz DJDJJNZCKCLLJY-PELKAZGASA-N -2 1 348.402 1.968 20 5 EDBDML O=C([O-])Cc1nc([N-]C(=O)c2ccc(Cl)cc2[N+](=O)[O-])n[nH]1 ZINC000739909971 579266335 /nfs/dbraw/zinc/26/63/35/579266335.db2.gz KPUYYRBJVTYVHY-UHFFFAOYSA-N -2 1 325.668 1.246 20 5 EDBDML C[C@H](CC[N-]S(=O)(=O)c1c(Cl)cccc1[N+](=O)[O-])C(=O)[O-] ZINC000776588063 580422654 /nfs/dbraw/zinc/42/26/54/580422654.db2.gz FAVASZVCIGWAJH-SSDOTTSWSA-N -2 1 336.753 1.637 20 5 EDBDML O=C([O-])[C@@H]1CC[C@H]([N-]S(=O)(=O)c2cc(Cl)ccc2[N+](=O)[O-])C1 ZINC000841496443 594909491 /nfs/dbraw/zinc/90/94/91/594909491.db2.gz PCQARQRODMNXAI-APPZFPTMSA-N -2 1 348.764 1.780 20 5 EDBDML O=C([O-])C1([N-]S(=O)(=O)c2cc(Cl)c(F)cc2[N+](=O)[O-])CC1 ZINC000837294096 595078409 /nfs/dbraw/zinc/07/84/09/595078409.db2.gz RQGYWNAIFMZTBH-UHFFFAOYSA-N -2 1 338.700 1.283 20 5 EDBDML CC(C)[C@H]([N-]S(=O)(=O)c1cc(Cl)ccc1[N+](=O)[O-])C(=O)[O-] ZINC000261744477 280329178 /nfs/dbraw/zinc/32/91/78/280329178.db2.gz VKRGASDMUBBRSE-JTQLQIEISA-N -2 1 336.753 1.636 20 5 EDBDML C[C@@H]([C@@H]([N-]S(=O)(=O)c1ccc([N+](=O)[O-])s1)C(=O)[O-])C1CC1 ZINC000548991112 306143381 /nfs/dbraw/zinc/14/33/81/306143381.db2.gz MUYKCVPEFDZYDS-LHLIQPBNSA-N -2 1 334.375 1.434 20 5 EDBDML O=C([O-])N(CC[N-]S(=O)(=O)c1ccc([N+](=O)[O-])s1)C1CC1 ZINC000740488106 579352487 /nfs/dbraw/zinc/35/24/87/579352487.db2.gz CFSMNGOYNZLYCM-UHFFFAOYSA-N -2 1 335.363 1.077 20 5 EDBDML O=C([O-])[C@@H](CC(F)F)[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1F ZINC000275160956 273105104 /nfs/dbraw/zinc/10/51/04/273105104.db2.gz AKWLAPMQIMLGBE-SSDOTTSWSA-N -2 1 342.251 1.121 20 5 EDBDML CC(C)[C@@H]([N-]S(=O)(=O)c1cc(Cl)ccc1[N+](=O)[O-])C(=O)[O-] ZINC000261744479 443167627 /nfs/dbraw/zinc/16/76/27/443167627.db2.gz VKRGASDMUBBRSE-SNVBAGLBSA-N -2 1 336.753 1.636 20 5 EDBDML O=C([O-])C1=CC[C@@H]([N-]S(=O)(=O)c2cc(Cl)ccc2[N+](=O)[O-])C1 ZINC000853068355 595653453 /nfs/dbraw/zinc/65/34/53/595653453.db2.gz XNIDVQKTVGPGGT-SECBINFHSA-N -2 1 346.748 1.700 20 5 EDBDML CCn1cc(S(=O)(=O)[N-][C@H](C)CCCCC(=O)[O-])c([N+](=O)[O-])n1 ZINC000548552649 306131524 /nfs/dbraw/zinc/13/15/24/306131524.db2.gz AKJMADWXJDEWDW-SECBINFHSA-N -2 1 348.381 1.123 20 5 EDBDML COC(=O)c1cc(C(=O)[N-]c2cc(Cl)cc([N+](=O)[O-])c2[O-])on1 ZINC000612628149 449807812 /nfs/dbraw/zinc/80/78/12/449807812.db2.gz WSZWUPUZJZJERR-UHFFFAOYSA-N -2 1 341.663 1.981 20 5 EDBDML CCCC[C@@H]([N-]S(=O)(=O)c1cccc(F)c1[N+](=O)[O-])C(=O)[O-] ZINC000261833031 534935307 /nfs/dbraw/zinc/93/53/07/534935307.db2.gz BKKVWDXJIWUBGE-SECBINFHSA-N -2 1 334.325 1.656 20 5 EDBDML O=C(Nc1cc([N+](=O)[O-])ccc1[O-])c1ccc2n[n-]c(=S)n2c1 ZINC000774082244 580353343 /nfs/dbraw/zinc/35/33/43/580353343.db2.gz PVFQNPLODVNUOQ-UHFFFAOYSA-N -2 1 331.313 1.884 20 5 EDBDML O=C([O-])C[C@@H](C[N-]S(=O)(=O)c1ccc([N+](=O)[O-])s1)C(F)F ZINC000514927138 305709785 /nfs/dbraw/zinc/70/97/85/305709785.db2.gz BPCXZVDCRXEDCX-YFKPBYRVSA-N -2 1 344.317 1.291 20 5 EDBDML C[C@@H]([N-]S(=O)(=O)c1c(Cl)cccc1[N+](=O)[O-])[C@H](C)C(=O)[O-] ZINC000579442663 448791497 /nfs/dbraw/zinc/79/14/97/448791497.db2.gz KCGDYKJXBZPZPG-NKWVEPMBSA-N -2 1 336.753 1.636 20 5 EDBDML O=C([O-])N1CCC[C@@H]([N-]S(=O)(=O)c2cccc(F)c2[N+](=O)[O-])C1 ZINC000739927523 579268840 /nfs/dbraw/zinc/26/88/40/579268840.db2.gz JRKRDEZXTNFGCC-MRVPVSSYSA-N -2 1 347.324 1.155 20 5 EDBDML O=C([O-])Nc1ccc(CCNC(=O)c2cc([N+](=O)[O-])c[n-]c2=O)cc1 ZINC000740019707 579281169 /nfs/dbraw/zinc/28/11/69/579281169.db2.gz HLLSVLBNLQOCAI-UHFFFAOYSA-N -2 1 346.299 1.758 20 5 EDBDML 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