smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=NNC(=O)[O-])[C@@H](C)C1CCCCC1 ZINC000825798311 601335012 /nfs/dbraw/zinc/33/50/12/601335012.db2.gz HAGYBYXXRPYXIV-MRVPVSSYSA-N -1 0 212.293 2.846 20 50 BFGDRM C[C@@H](C=NN(C)C(=O)[O-])CCc1ccccc1 ZINC000824544455 604202618 /nfs/dbraw/zinc/20/26/18/604202618.db2.gz QCHAAYJLOFDTCG-LLVKDONJSA-N -1 0 234.299 2.851 20 50 BFGDRM C[C@H](C=NNC(=O)[O-])c1cccc(Cl)c1 ZINC000833515885 605025755 /nfs/dbraw/zinc/02/57/55/605025755.db2.gz OJQNRTAWVAAZCY-SSDOTTSWSA-N -1 0 226.663 2.697 20 50 BFGDRM CC1(C)CC(=NNC(=O)[O-])CC(C)(C)C1 ZINC000833555723 605577983 /nfs/dbraw/zinc/57/79/83/605577983.db2.gz QELFBRSOQHIYRF-UHFFFAOYSA-N -1 0 212.293 2.846 20 50 BFGDRM N#C/C(=C\c1ccc(C(F)(F)F)cc1)C(=O)[O-] ZINC000007155417 956880053 /nfs/dbraw/zinc/88/00/53/956880053.db2.gz MQCSSBMRTDMRCX-VMPITWQZSA-N -1 0 241.168 2.697 20 50 BFGDRM N#C/C(=C\c1c(Cl)cccc1Cl)C(=O)[O-] ZINC000007155445 956879965 /nfs/dbraw/zinc/87/99/65/956879965.db2.gz YKZIPMODONNFTI-GQCTYLIASA-N -1 0 242.061 2.985 20 50 BFGDRM N#C/C(=C\c1ccccc1C(F)(F)F)C(=O)[O-] ZINC000007155425 956880023 /nfs/dbraw/zinc/88/00/23/956880023.db2.gz UKEPQOSIUYZXHF-VMPITWQZSA-N -1 0 241.168 2.697 20 50 BFGDRM N#C/C(=C/c1cccc(C2CC2)c1)C(=O)[O-] ZINC000087012045 958000188 /nfs/dbraw/zinc/00/01/88/958000188.db2.gz XDESROQZPHDBJK-GHXNOFRVSA-N -1 0 213.236 2.556 20 50 BFGDRM N#C/C(=C/c1cc2ccccc2s1)C(=O)[O-] ZINC000309663349 963361319 /nfs/dbraw/zinc/36/13/19/963361319.db2.gz GRHBYGZYZBKZQN-TWGQIWQCSA-N -1 0 229.260 2.893 20 50 BFGDRM CC(=NNC(=O)[O-])c1cccc(Cl)c1Cl ZINC000736125744 978305093 /nfs/dbraw/zinc/30/50/93/978305093.db2.gz LBJQPFUWLZFJKT-UHFFFAOYSA-N -1 0 247.081 2.985 20 50 BFGDRM O=C([O-])NN=C1CCC[C@H]1Cc1ccccc1 ZINC000738659263 978583301 /nfs/dbraw/zinc/58/33/01/978583301.db2.gz TWYBSRANPIJILX-NSHDSACASA-N -1 0 232.283 2.653 20 50 BFGDRM Cc1cc2cc(C=NN(C)C(=O)[O-])oc2cc1C ZINC000830143826 603826960 /nfs/dbraw/zinc/82/69/60/603826960.db2.gz OWNGVYKMANVBSB-UHFFFAOYSA-N -1 0 246.266 2.993 20 50 BFGDRM C[C@H]1CCC(=NNC(=O)[O-])c2ccccc21 ZINC000833603082 605139496 /nfs/dbraw/zinc/13/94/96/605139496.db2.gz SPHYDIWNVQWXKB-QMMMGPOBSA-N -1 0 218.256 2.556 20 50 BFGDRM C[C@@H]1CCC(=NNC(=O)[O-])c2ccccc21 ZINC000833603079 605139508 /nfs/dbraw/zinc/13/95/08/605139508.db2.gz SPHYDIWNVQWXKB-MRVPVSSYSA-N -1 0 218.256 2.556 20 50 BFGDRM O=C([O-])NN=Cc1c(Cl)oc2ccccc12 ZINC000834250011 605627603 /nfs/dbraw/zinc/62/76/03/605627603.db2.gz APYZTZWTUKTMQF-UHFFFAOYSA-N -1 0 238.630 2.688 20 50 BFGDRM N#C/C(=C\c1ccc(C(F)F)cc1)C(=O)[O-] ZINC000124601075 958538881 /nfs/dbraw/zinc/53/88/81/958538881.db2.gz MJGVDOHLTIJBCA-WEVVVXLNSA-N -1 0 223.178 2.616 20 50 BFGDRM N#C/C(=C/c1ccc(C(F)(F)F)cc1)C(=O)[O-] ZINC000165825188 959294271 /nfs/dbraw/zinc/29/42/71/959294271.db2.gz MQCSSBMRTDMRCX-YVMONPNESA-N -1 0 241.168 2.697 20 50 BFGDRM CCCC(=NNC(=O)[O-])C1CCCCC1 ZINC000736948085 978368339 /nfs/dbraw/zinc/36/83/39/978368339.db2.gz HZGJBDXPWBYWDY-UHFFFAOYSA-N -1 0 212.293 2.990 20 50 BFGDRM Cc1cccc(CC(=NNC(=O)[O-])C2CC2)c1 ZINC000738307178 978514386 /nfs/dbraw/zinc/51/43/86/978514386.db2.gz FQFRGCDSNBGGCH-UHFFFAOYSA-N -1 0 232.283 2.571 20 50 BFGDRM CC(C)(C)Oc1cccc(/C=C(/C#N)C(=O)[O-])c1 ZINC000864362590 979933327 /nfs/dbraw/zinc/93/33/27/979933327.db2.gz GPWVGQJOOUVVJK-XFFZJAGNSA-N -1 0 245.278 2.855 20 50 BFGDRM C/C(C#N)=C/CSc1ccc(C(=O)[O-])cc1 ZINC001589323821 986151042 /nfs/dbraw/zinc/15/10/42/986151042.db2.gz OCCGMGIYBHWMOP-TWGQIWQCSA-N -1 0 233.292 2.947 20 50 BFGDRM O=C([O-])NN=Cc1cc2ccccc2s1 ZINC000832743880 604020516 /nfs/dbraw/zinc/02/05/16/604020516.db2.gz CAVIKCGXORKQRH-UHFFFAOYSA-N -1 0 220.253 2.503 20 50 BFGDRM CCC(=NNC(=O)[O-])c1c(F)cccc1Cl ZINC000828548903 604632786 /nfs/dbraw/zinc/63/27/86/604632786.db2.gz GYXFEEKQANBBSC-UHFFFAOYSA-N -1 0 244.653 2.861 20 50 BFGDRM CC(CCc1ccc(Cl)s1)=NNC(=O)[O-] ZINC000824810062 604671454 /nfs/dbraw/zinc/67/14/54/604671454.db2.gz OKGRWTARBFTSBS-UHFFFAOYSA-N -1 0 246.719 2.978 20 50 BFGDRM C/C(C=NNC(=O)[O-])=C/c1ccc(Cl)cc1 ZINC000833516486 605165555 /nfs/dbraw/zinc/16/55/55/605165555.db2.gz XZHRJFVEMXLMHY-QBXRYFARSA-N -1 0 238.674 2.997 20 50 BFGDRM Cc1oc2ccccc2c1C=NN(C)C(=O)[O-] ZINC000833934982 605389140 /nfs/dbraw/zinc/38/91/40/605389140.db2.gz PQVFGIOASRYACB-UHFFFAOYSA-N -1 0 232.239 2.685 20 50 BFGDRM C[C@@H](CC=NN(C)C(=O)[O-])c1ccccc1 ZINC000833804208 606051267 /nfs/dbraw/zinc/05/12/67/606051267.db2.gz UJKNFJXIOSDUSZ-JTQLQIEISA-N -1 0 220.272 2.776 20 50 BFGDRM CC[C@@H]1CCC[C@@H](C=NN(C)C(=O)[O-])C1 ZINC000833845173 606077788 /nfs/dbraw/zinc/07/77/88/606077788.db2.gz MMGWVXLFEFSVBT-NXEZZACHSA-N -1 0 212.293 2.798 20 50 BFGDRM N#C/C(=C\c1cnc(C2CCCC2)s1)C(=O)[O-] ZINC000128673970 958676501 /nfs/dbraw/zinc/67/65/01/958676501.db2.gz WGXAOMWIEVQNFM-WEVVVXLNSA-N -1 0 248.307 2.792 20 50 BFGDRM N#C/C(=C/c1cccc(Cl)c1Cl)C(=O)[O-] ZINC000148114569 959008291 /nfs/dbraw/zinc/00/82/91/959008291.db2.gz WLKDAZQHOLJYQE-DAXSKMNVSA-N -1 0 242.061 2.985 20 50 BFGDRM CCCCOc1ccccc1/C=C(/C#N)C(=O)[O-] ZINC000163338040 959233248 /nfs/dbraw/zinc/23/32/48/959233248.db2.gz IRECWEOGXVNOQZ-XFXZXTDPSA-N -1 0 245.278 2.857 20 50 BFGDRM CCc1oc2ccccc2c1C=NNC(=O)[O-] ZINC000737291015 978394743 /nfs/dbraw/zinc/39/47/43/978394743.db2.gz XJTYYOHAYHTGSF-UHFFFAOYSA-N -1 0 232.239 2.597 20 50 BFGDRM Cc1ccc([C@@H]2CCCC2=NNC(=O)[O-])cc1 ZINC000738265353 978508883 /nfs/dbraw/zinc/50/88/83/978508883.db2.gz QONZMRROCLBRNX-NSHDSACASA-N -1 0 232.283 2.886 20 50 BFGDRM O=C([O-])NN=C1CCC[C@H]1c1ccc(F)cc1 ZINC000738658622 978582784 /nfs/dbraw/zinc/58/27/84/978582784.db2.gz HIYUDPPURHYTOX-JTQLQIEISA-N -1 0 236.246 2.717 20 50 BFGDRM CCCOc1ccc(/C=C(\C#N)C(=O)[O-])cc1C ZINC000871598727 979957967 /nfs/dbraw/zinc/95/79/67/979957967.db2.gz ZEHKFDJXMNYZBR-XYOKQWHBSA-N -1 0 245.278 2.775 20 50 BFGDRM CN(N=C[C@@H]1CCCc2ccccc21)C(=O)[O-] ZINC000828434996 603726696 /nfs/dbraw/zinc/72/66/96/603726696.db2.gz UEDPNQHUYMOIEU-NSHDSACASA-N -1 0 232.283 2.702 20 50 BFGDRM CC(=NNC(=O)[O-])c1ccc2cc(O)ccc2c1 ZINC000823532216 604085550 /nfs/dbraw/zinc/08/55/50/604085550.db2.gz HYEMPHVNYHDCDA-UHFFFAOYSA-N -1 0 244.250 2.537 20 50 BFGDRM C[C@H](CC=NN(C)C(=O)[O-])c1ccccc1 ZINC000833804209 606051368 /nfs/dbraw/zinc/05/13/68/606051368.db2.gz UJKNFJXIOSDUSZ-SNVBAGLBSA-N -1 0 220.272 2.776 20 50 BFGDRM CCCCOc1ccc(/C=C(/C#N)C(=O)[O-])cc1 ZINC000011767816 956892203 /nfs/dbraw/zinc/89/22/03/956892203.db2.gz PXSTYBWPSLCUFQ-XFXZXTDPSA-N -1 0 245.278 2.857 20 50 BFGDRM Cc1cc(Cl)ccc1/C=C(\C#N)C(=O)[O-] ZINC000184746592 959463504 /nfs/dbraw/zinc/46/35/04/959463504.db2.gz DCEVUPUMOZMFHF-WEVVVXLNSA-N -1 0 221.643 2.640 20 50 BFGDRM Cc1ccc(CC(=NNC(=O)[O-])C2CC2)cc1 ZINC000738270607 978509058 /nfs/dbraw/zinc/50/90/58/978509058.db2.gz SWKPQNGPGFMDJE-UHFFFAOYSA-N -1 0 232.283 2.571 20 50 BFGDRM C/C(C#N)=C\COc1cc(C(=O)[O-])ccc1C ZINC001589323590 986146862 /nfs/dbraw/zinc/14/68/62/986146862.db2.gz GHPQPJHKODDSGM-WEVVVXLNSA-N -1 0 231.251 2.542 20 50 BFGDRM CC[C@@H]1CCC[C@H](C=NN(C)C(=O)[O-])C1 ZINC000833845176 606077822 /nfs/dbraw/zinc/07/78/22/606077822.db2.gz MMGWVXLFEFSVBT-ZJUUUORDSA-N -1 0 212.293 2.798 20 50 BFGDRM CCN(CC)c1ccc(/C=C(/C#N)C(=O)[O-])cc1 ZINC000090450009 958110083 /nfs/dbraw/zinc/11/00/83/958110083.db2.gz YPUZCMVSMPWSKU-XFXZXTDPSA-N -1 0 244.294 2.524 20 50 BFGDRM CC(=C\c1ccccc1)/C=C(/C#N)C(=O)[O-] ZINC000142086185 958977850 /nfs/dbraw/zinc/97/78/50/958977850.db2.gz SSXRXHQGTOPZBS-NFZZJPOKSA-N -1 0 213.236 2.624 20 50 BFGDRM CCCC(Cc1ccccc1)=NNC(=O)[O-] ZINC000736969031 978369901 /nfs/dbraw/zinc/36/99/01/978369901.db2.gz CSVJRKKGHVAIIF-UHFFFAOYSA-N -1 0 220.272 2.653 20 50 BFGDRM Cc1ccc(CC(=NNC(=O)[O-])C(C)C)cc1 ZINC000738271214 978508818 /nfs/dbraw/zinc/50/88/18/978508818.db2.gz WWSDHYJIUWHSLD-UHFFFAOYSA-N -1 0 234.299 2.817 20 50 BFGDRM Cc1nc2ccc(/C=C(/C#N)C(=O)[O-])cc2s1 ZINC000754826152 978696689 /nfs/dbraw/zinc/69/66/89/978696689.db2.gz FMALDABLVGJIKH-WTKPLQERSA-N -1 0 244.275 2.596 20 50 BFGDRM CCCOc1ccc(/C=C(\C#N)C(=O)[O-])c(C)c1 ZINC000849177309 979486656 /nfs/dbraw/zinc/48/66/56/979486656.db2.gz IRAJAKKJWNQXJP-XYOKQWHBSA-N -1 0 245.278 2.775 20 50 BFGDRM Cc1oc(C(C)(C)C)cc1/C=C(/C#N)C(=O)[O-] ZINC000899340686 980227714 /nfs/dbraw/zinc/22/77/14/980227714.db2.gz JDCSCQKJVLLCQY-YHYXMXQVSA-N -1 0 233.267 2.877 20 50 BFGDRM C/C(C#N)=C/COc1cc(C(=O)[O-])ccc1C ZINC001589323589 986146644 /nfs/dbraw/zinc/14/66/44/986146644.db2.gz GHPQPJHKODDSGM-UITAMQMPSA-N -1 0 231.251 2.542 20 50 BFGDRM CC(=NNC(=O)[O-])c1sc(C(C)C)nc1C ZINC000823531616 603492971 /nfs/dbraw/zinc/49/29/71/603492971.db2.gz BASYYZATZPQZQL-UHFFFAOYSA-N -1 0 241.316 2.567 20 50 BFGDRM CN(N=Cc1ccccc1C1CC1)C(=O)[O-] ZINC000828435120 603493818 /nfs/dbraw/zinc/49/38/18/603493818.db2.gz YMNUFCBLWYVOAC-UHFFFAOYSA-N -1 0 218.256 2.508 20 50 BFGDRM CC(C)(C)c1ccc(C=NNC(=O)[O-])s1 ZINC000823859682 605170501 /nfs/dbraw/zinc/17/05/01/605170501.db2.gz WFQAPGYMHKGUJC-UHFFFAOYSA-N -1 0 226.301 2.647 20 50 BFGDRM N#C/C(=C\c1cccc(Cl)c1Cl)C(=O)[O-] ZINC000007155420 956880172 /nfs/dbraw/zinc/88/01/72/956880172.db2.gz WLKDAZQHOLJYQE-QPJJXVBHSA-N -1 0 242.061 2.985 20 50 BFGDRM Cc1cc(Cl)ccc1/C=C(/C#N)C(=O)[O-] ZINC000163337910 959233097 /nfs/dbraw/zinc/23/30/97/959233097.db2.gz DCEVUPUMOZMFHF-UITAMQMPSA-N -1 0 221.643 2.640 20 50 BFGDRM N#C/C(=C/c1cnc(C2CCCC2)s1)C(=O)[O-] ZINC000255217845 961323342 /nfs/dbraw/zinc/32/33/42/961323342.db2.gz WGXAOMWIEVQNFM-UITAMQMPSA-N -1 0 248.307 2.792 20 50 BFGDRM Cc1ccc([C@H]2CCCC2=NNC(=O)[O-])cc1 ZINC000738265349 978509186 /nfs/dbraw/zinc/50/91/86/978509186.db2.gz QONZMRROCLBRNX-LLVKDONJSA-N -1 0 232.283 2.886 20 50 BFGDRM Cc1nc2ccc(/C=C(\C#N)C(=O)[O-])cc2s1 ZINC000754826148 978696657 /nfs/dbraw/zinc/69/66/57/978696657.db2.gz FMALDABLVGJIKH-RUDMXATFSA-N -1 0 244.275 2.596 20 50 BFGDRM CC(C)COc1ccccc1/C=C(/C#N)C(=O)[O-] ZINC000840730706 979274246 /nfs/dbraw/zinc/27/42/46/979274246.db2.gz SMOZGQIKWRZMDC-GHXNOFRVSA-N -1 0 245.278 2.713 20 50 BFGDRM C/C(C#N)=C\CSc1ccc(C(=O)[O-])cc1 ZINC001589323820 986151466 /nfs/dbraw/zinc/15/14/66/986151466.db2.gz OCCGMGIYBHWMOP-RMKNXTFCSA-N -1 0 233.292 2.947 20 50 BFGDRM CC(=NNC(=O)[O-])[C@H](C)C1CCCCC1 ZINC000825798312 601335144 /nfs/dbraw/zinc/33/51/44/601335144.db2.gz HAGYBYXXRPYXIV-QMMMGPOBSA-N -1 0 212.293 2.846 20 50 BFGDRM CCCCCC[C@@](C)(CC)C(=O)NNC(=O)[O-] ZINC000826821606 603216575 /nfs/dbraw/zinc/21/65/75/603216575.db2.gz XKEARDJJUSZQFR-GFCCVEGCSA-N -1 0 244.335 2.672 20 50 BFGDRM CCCCCC[C@](C)(CC)C(=O)NNC(=O)[O-] ZINC000826821607 603216791 /nfs/dbraw/zinc/21/67/91/603216791.db2.gz XKEARDJJUSZQFR-LBPRGKRZSA-N -1 0 244.335 2.672 20 50 BFGDRM CN(N=C[C@H]1CCCc2ccccc21)C(=O)[O-] ZINC000828434995 603727153 /nfs/dbraw/zinc/72/71/53/603727153.db2.gz UEDPNQHUYMOIEU-LLVKDONJSA-N -1 0 232.283 2.702 20 50 BFGDRM CC1(C)C(=NNC(=O)[O-])C[C@@H]1c1ccccc1 ZINC000828042159 604761537 /nfs/dbraw/zinc/76/15/37/604761537.db2.gz QTWCIIBRYVORKJ-SNVBAGLBSA-N -1 0 232.283 2.824 20 50 BFGDRM C[C@@H](C=NNC(=O)[O-])c1cccc(Cl)c1 ZINC000833515886 605025745 /nfs/dbraw/zinc/02/57/45/605025745.db2.gz OJQNRTAWVAAZCY-ZETCQYMHSA-N -1 0 226.663 2.697 20 50 BFGDRM CC[C@H]1CCC[C@H](C=NN(C)C(=O)[O-])C1 ZINC000833845174 606077931 /nfs/dbraw/zinc/07/79/31/606077931.db2.gz MMGWVXLFEFSVBT-UWVGGRQHSA-N -1 0 212.293 2.798 20 50 BFGDRM CCCc1cccc(/C=C(/C#N)C(=O)[O-])c1 ZINC000186853542 959500339 /nfs/dbraw/zinc/50/03/39/959500339.db2.gz LZKICWRDXQCFQR-WQLSENKSSA-N -1 0 215.252 2.631 20 50 BFGDRM CC(C)C(=NNC(=O)[O-])C1CCCCC1 ZINC000736343331 978321867 /nfs/dbraw/zinc/32/18/67/978321867.db2.gz FRODSZTWIPARNL-UHFFFAOYSA-N -1 0 212.293 2.846 20 50 BFGDRM CC(C)C(=O)/C(C#N)=C\c1csc(C(=O)[O-])c1 ZINC001590928078 990938790 /nfs/dbraw/zinc/93/87/90/990938790.db2.gz QMRJPHZCUMGJOS-OQFOIZHKSA-N -1 0 249.291 2.578 20 50 BFGDRM CC(C)C(=O)/C(C#N)=C/c1ccsc1C(=O)[O-] ZINC001590928210 990940360 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