smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(C(=O)[O-])c([N-]S(=O)(=O)c2ccc(C#N)nc2)c1 ZINC000323154334 303768295 /nfs/dbraw/zinc/76/82/95/303768295.db2.gz GMSWUSOUSQYPJP-UHFFFAOYSA-N -2 0 333.325 1.461 20 30 EDEDRL C[C@]1(C(=O)[O-])CCC[C@@H]1[N-]S(=O)(=O)c1c(F)cc(C#N)cc1F ZINC000548548149 306131320 /nfs/dbraw/zinc/13/13/20/306131320.db2.gz APNBNGONMKSUCQ-FZMZJTMJSA-N -2 0 344.339 1.758 20 30 EDEDRL N#Cc1c([N+](=O)[O-])cccc1S(=O)(=O)[N-]c1ccc(C(=O)[O-])cc1 ZINC000348447085 445293819 /nfs/dbraw/zinc/29/38/19/445293819.db2.gz IMRAFLWCGYKIDK-UHFFFAOYSA-N -2 0 347.308 1.965 20 30 EDEDRL N#Cc1cc(F)c(S(=O)(=O)[N-]C[C@@H](CC2CC2)C(=O)[O-])c(F)c1 ZINC000593272635 449199247 /nfs/dbraw/zinc/19/92/47/449199247.db2.gz LSAVZKZKQPSMFZ-SNVBAGLBSA-N -2 0 344.339 1.616 20 30 EDEDRL CCC[C@@](C)([N-]S(=O)(=O)c1c(F)cc(C#N)cc1F)C(=O)[O-] ZINC000829202792 594580848 /nfs/dbraw/zinc/58/08/48/594580848.db2.gz RYWUUXJQRXVKFX-CYBMUJFWSA-N -2 0 332.328 1.758 20 30 EDEDRL CSc1[n-]c(=O)c(C(=O)NC[C@H](CC(C)C)C(=O)[O-])cc1C#N ZINC000832770750 594775452 /nfs/dbraw/zinc/77/54/52/594775452.db2.gz DRMLJLVVDZHDJD-JTQLQIEISA-N -2 0 337.401 1.857 20 30 EDEDRL N#Cc1cc(F)ccc1S(=O)(=O)N[C@@H]1CCC[C@H]1CNC(=O)[O-] ZINC000833973665 594978638 /nfs/dbraw/zinc/97/86/38/594978638.db2.gz BWFVEDDHTOTPJW-JOYOIKCWSA-N -2 0 341.364 1.412 20 30 EDEDRL N#Cc1cc(S(=O)(=O)[N-]c2cnn(CC(=O)[O-])c2)ccc1Cl ZINC000739099308 600529847 /nfs/dbraw/zinc/52/98/47/600529847.db2.gz TXWICUVOYDVEOV-UHFFFAOYSA-N -2 0 340.748 1.294 20 30 EDEDRL Cc1cc([N-]S(=O)(=O)c2cccc(C(=O)[O-])c2C)nn1CCC#N ZINC000271093508 443490904 /nfs/dbraw/zinc/49/09/04/443490904.db2.gz VPNBUSDAWOHHMV-UHFFFAOYSA-N -2 0 348.384 1.913 20 30 EDEDRL Cn1ccnc1C([O-])=C(C#N)C(=O)Cc1ccc(NC(=O)[O-])cc1 ZINC000831031507 594541514 /nfs/dbraw/zinc/54/15/14/594541514.db2.gz RAPHLTKYHNBFMK-GFCCVEGCSA-N -2 0 326.312 1.644 20 30 EDEDRL CCC[C@](C)([N-]S(=O)(=O)c1c(F)cc(C#N)cc1F)C(=O)[O-] ZINC000829202794 594580841 /nfs/dbraw/zinc/58/08/41/594580841.db2.gz RYWUUXJQRXVKFX-ZDUSSCGKSA-N -2 0 332.328 1.758 20 30 EDEDRL N#CCc1ccnc([N-]S(=O)(=O)c2ccc(F)c(C(=O)[O-])c2)c1 ZINC000833068959 594795743 /nfs/dbraw/zinc/79/57/43/594795743.db2.gz IQCDXYGGBVKCBU-UHFFFAOYSA-N -2 0 335.316 1.786 20 30 EDEDRL CC(C)(C(=O)[O-])C(=O)[N-]S(=O)(=O)c1ccc(C#N)c(Cl)c1 ZINC000863954972 596728677 /nfs/dbraw/zinc/72/86/77/596728677.db2.gz VISBOQXJYLVXAV-UHFFFAOYSA-N -2 0 330.749 1.127 20 30 EDEDRL Cc1ccc(C#N)cc1S(=O)(=O)[N-]C(=O)c1cccc(C(=O)[O-])c1 ZINC000738501379 600567043 /nfs/dbraw/zinc/56/70/43/600567043.db2.gz PEVSXFTWVZWMPO-UHFFFAOYSA-N -2 0 344.348 1.684 20 30 EDEDRL Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1C[C@@H](C)C[C@H](C(=O)[O-])C1 ZINC000515300679 270015091 /nfs/dbraw/zinc/01/50/91/270015091.db2.gz WQSMQLYOARAJPB-GWCFXTLKSA-N -2 0 345.399 1.778 20 30 EDEDRL C=C[C@@H](CCC(=O)[O-])NS(=O)(=O)c1ccc(C(F)(F)F)cn1 ZINC000573065621 448532543 /nfs/dbraw/zinc/53/25/43/448532543.db2.gz PNJKODYUTXVTPL-VIFPVBQESA-N -2 0 338.307 1.798 20 30 EDEDRL Cc1cc(F)c(S(=O)(=O)[N-]c2nn(C)cc2C#N)cc1C(=O)[O-] ZINC000753778372 579887177 /nfs/dbraw/zinc/88/71/77/579887177.db2.gz FHDSXLXBXUQVLD-UHFFFAOYSA-N -2 0 338.320 1.238 20 30 EDEDRL N#Cc1cc(F)c(S(=O)(=O)[N-][C@H]2CCCN(C(=O)[O-])C2)c(F)c1 ZINC000831114688 594559758 /nfs/dbraw/zinc/55/97/58/594559758.db2.gz QXEBLVHOXKKUJJ-VIFPVBQESA-N -2 0 345.327 1.257 20 30 EDEDRL O=C([O-])c1ccc(N=NC2CCC[C@H]2[C@H]2COCCN2C(=O)[O-])nc1 ZINC000834283207 595079986 /nfs/dbraw/zinc/07/99/86/595079986.db2.gz LLBJPZYCSFZDFL-DGCLKSJQSA-N -2 0 348.359 1.727 20 30 EDEDRL CCC(CC)(C(=O)[O-])C(=O)[N-]S(=O)(=O)c1cccc(F)c1C#N ZINC000863959383 596731644 /nfs/dbraw/zinc/73/16/44/596731644.db2.gz CAMQBMFIPBQOBL-UHFFFAOYSA-N -2 0 342.348 1.393 20 30 EDEDRL CC(C)(C)[C@H](C(=O)[O-])C(=O)[N-]S(=O)(=O)c1cccc(F)c1C#N ZINC000863960029 596732415 /nfs/dbraw/zinc/73/24/15/596732415.db2.gz SKBAXPHVPZZKMS-NSHDSACASA-N -2 0 342.348 1.249 20 30 EDEDRL N#Cc1cccc(S(=O)(=O)Nc2ccc(C(=O)[O-])c(C(=O)[O-])c2)c1 ZINC000547870934 306114192 /nfs/dbraw/zinc/11/41/92/306114192.db2.gz OOVYBRMQJMADFK-UHFFFAOYSA-N -2 0 346.320 1.755 20 30 EDEDRL COc1ccc(C(=O)[O-])cc1[N-]S(=O)(=O)c1cnc(C)c(C#N)c1 ZINC000326561935 444376491 /nfs/dbraw/zinc/37/64/91/444376491.db2.gz DFOPMAIOSDMCON-UHFFFAOYSA-N -2 0 347.352 1.769 20 30 EDEDRL N#Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)[O-])cc2O)cc1F ZINC000427127991 447550072 /nfs/dbraw/zinc/55/00/72/447550072.db2.gz ISPQXQFKARCZQT-UHFFFAOYSA-N -2 0 336.300 1.902 20 30 EDEDRL C=C[C@H](CCC(=O)[O-])[N-]S(=O)(=O)c1c(F)cccc1[N+](=O)[O-] ZINC000568481125 448875540 /nfs/dbraw/zinc/87/55/40/448875540.db2.gz HMMMSQNPSBECSD-MRVPVSSYSA-N -2 0 332.309 1.432 20 30 EDEDRL N#CC(C(=O)Nc1ccccn1)=C([O-])c1csc(CNC(=O)[O-])n1 ZINC000740304729 579329005 /nfs/dbraw/zinc/32/90/05/579329005.db2.gz XVNLTEMMCKRRHC-QMMMGPOBSA-N -2 0 345.340 1.267 20 30 EDEDRL N#CC(C(=O)NC1CCCCC1)=C([O-])c1ccc(-c2nn[nH]n2)nc1 ZINC000737675158 578322676 /nfs/dbraw/zinc/32/26/76/578322676.db2.gz YZFMFVQXHGOAMQ-LBPRGKRZSA-N -2 0 339.359 1.033 20 30 EDEDRL C[C@@H](CC[N-]S(=O)(=O)c1c(F)cc(C#N)cc1F)NC(=O)[O-] ZINC000824801544 594077002 /nfs/dbraw/zinc/07/70/02/594077002.db2.gz CTTHYWFKLWSIDT-ZETCQYMHSA-N -2 0 333.316 1.161 20 30 EDEDRL C=C[C@@H]1OCC[C@H]1NS(=O)(=O)c1cc(C(=O)[O-])c(C)cc1F ZINC000840893079 594824181 /nfs/dbraw/zinc/82/41/81/594824181.db2.gz DCSXUTPSLFDWFS-NEPJUHHUSA-N -2 0 329.349 1.454 20 30 EDEDRL C=C[C@@H]1OCC[C@H]1NS(=O)(=O)c1cc(C(=O)[O-])c(F)cc1F ZINC000840894631 594824246 /nfs/dbraw/zinc/82/42/46/594824246.db2.gz RRXFOFNQQINWQL-MNOVXSKESA-N -2 0 333.312 1.285 20 30 EDEDRL Cc1ccc(C#N)cc1S(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CC=CC1 ZINC000863955737 596729352 /nfs/dbraw/zinc/72/93/52/596729352.db2.gz WSAQWNOIWZHMAO-UHFFFAOYSA-N -2 0 334.353 1.093 20 30 EDEDRL CC(C)(CC[N-]S(=O)(=O)c1c(F)cc(C#N)cc1F)C(=O)[O-] ZINC000424396901 252209407 /nfs/dbraw/zinc/20/94/07/252209407.db2.gz YLYUASLPVWPTTO-UHFFFAOYSA-N -2 0 332.328 1.616 20 30 EDEDRL N#Cc1cc(F)c(S(=O)(=O)[N-][C@H](CC(F)F)C(=O)[O-])c(F)c1 ZINC000275377648 268333075 /nfs/dbraw/zinc/33/30/75/268333075.db2.gz ZIQJBMHLPGFYGR-MRVPVSSYSA-N -2 0 340.254 1.223 20 30 EDEDRL Cn1ncc([N-]S(=O)(=O)c2ccc(Cl)c(C#N)c2)c1C(=O)[O-] ZINC000539191803 306034780 /nfs/dbraw/zinc/03/47/80/306034780.db2.gz FOZJWMLJQAVRRX-UHFFFAOYSA-N -2 0 340.748 1.444 20 30 EDEDRL C=C(C)[C@H]1OCC[C@H]1CNS(=O)(=O)c1cc(C(=O)[O-])cs1 ZINC000280660949 443739681 /nfs/dbraw/zinc/73/96/81/443739681.db2.gz XMBNGTUXINHMSD-JOYOIKCWSA-N -2 0 331.415 1.706 20 30 EDEDRL N#Cc1cc(F)c(S(=O)(=O)[N-][C@@H](CC2CCC2)C(=O)[O-])c(F)c1 ZINC000530473321 447893740 /nfs/dbraw/zinc/89/37/40/447893740.db2.gz HQCRELPIISCNKB-LBPRGKRZSA-N -2 0 344.339 1.758 20 30 EDEDRL CC1=CC(=O)C(=C([O-])C=Cc2cccc(OCCC(=O)[O-])c2)C(=O)O1 ZINC000746683363 579606558 /nfs/dbraw/zinc/60/65/58/579606558.db2.gz JRHRUDNGEZQULB-FUTAKVPZSA-N -2 0 344.319 1.768 20 30 EDEDRL N#CCn1cc([N-]S(=O)(=O)c2cc(C(=O)[O-])cc(F)c2F)cn1 ZINC000756936845 579960520 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EDEDRL CC[C@H](C#N)S(=O)(=O)[N-]c1cc(CCC(=O)[O-])ccc1OC ZINC000416949629 447722367 /nfs/dbraw/zinc/72/23/67/447722367.db2.gz HJVSVKVZUSIJBQ-LLVKDONJSA-N -2 0 326.374 1.756 20 30 EDEDRL CC[C@@H](C#N)S(=O)(=O)[N-]c1c(OC)cc(OC)cc1C(=O)[O-] ZINC000524676572 447938936 /nfs/dbraw/zinc/93/89/36/447938936.db2.gz FMQQZRINMKHLIA-VIFPVBQESA-N -2 0 328.346 1.446 20 30 EDEDRL CC[C@H](C#N)S(=O)(=O)[N-]c1cc(C(=O)[O-])cc([N+](=O)[O-])c1C ZINC000600654657 449473211 /nfs/dbraw/zinc/47/32/11/449473211.db2.gz ARXZJKCXXZZTTL-SECBINFHSA-N -2 0 327.318 1.645 20 30 EDEDRL Cc1csc(C(C#N)=C([O-])COC(=O)[C@H]2CCN(C(=O)[O-])C2)n1 ZINC000740206513 578511889 /nfs/dbraw/zinc/51/18/89/578511889.db2.gz TXSVCRNJEMTOHG-UWVGGRQHSA-N -2 0 337.357 1.171 20 30 EDEDRL CN(Cc1ccc([N-]S(=O)(=O)c2ccc(C#N)nc2)cc1)C(=O)[O-] ZINC000737485874 579096942 /nfs/dbraw/zinc/09/69/42/579096942.db2.gz JPYIGZCBFVNIJP-UHFFFAOYSA-N -2 0 346.368 1.864 20 30 EDEDRL Cc1nnc([S-])n(N=Cc2cccc3c2N(C(=O)[O-])CCC3)c1=O ZINC000830887998 594505686 /nfs/dbraw/zinc/50/56/86/594505686.db2.gz ZEFXVNNGJLWNKB-UHFFFAOYSA-N -2 0 345.384 1.548 20 30 EDEDRL N#Cc1cc([N-]S(=O)(=O)c2csnc2C(=O)[O-])ccc1F ZINC000833069574 594795705 /nfs/dbraw/zinc/79/57/05/594795705.db2.gz GWZWPSUUZPRASQ-UHFFFAOYSA-N -2 0 327.318 1.653 20 30 EDEDRL Cc1cc([N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2C)n(CCC#N)n1 ZINC000738462303 600053694 /nfs/dbraw/zinc/05/36/94/600053694.db2.gz KJGFYIVLHGDCJL-UHFFFAOYSA-N -2 0 348.384 1.913 20 30 EDEDRL Cc1cc([N-]S(=O)(=O)c2cc(C(=O)[O-])cs2)n(CCC#N)n1 ZINC000738463296 600053847 /nfs/dbraw/zinc/05/38/47/600053847.db2.gz LNDZCTUQBNAMBO-UHFFFAOYSA-N -2 0 340.386 1.666 20 30 EDEDRL Cc1ccc(F)c(C(=O)[O-])c1[N-]S(=O)(=O)c1cncc(C#N)c1 ZINC000580608528 322072706 /nfs/dbraw/zinc/07/27/06/322072706.db2.gz RTBPCKXTLPALAK-UHFFFAOYSA-N -2 0 335.316 1.900 20 30 EDEDRL COc1ccc(C#N)cc1[N-]S(=O)(=O)c1ccc([O-])c([N+](=O)[O-])c1 ZINC000352900694 536658517 /nfs/dbraw/zinc/65/85/17/536658517.db2.gz KDCLIQMVPPLWLC-UHFFFAOYSA-N -2 0 349.324 1.981 20 30 EDEDRL Cc1ccc(C#N)cc1S(=O)(=O)[N-]C(=O)CC(C)(C)NC(=O)[O-] ZINC000740105205 578501453 /nfs/dbraw/zinc/50/14/53/578501453.db2.gz GVYFNQUYBWCOCN-UHFFFAOYSA-N -2 0 339.373 1.108 20 30 EDEDRL C#CCOc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)[O-])n(C)c1 ZINC000775298271 580387463 /nfs/dbraw/zinc/38/74/63/580387463.db2.gz NNWFWZKVTWQOFR-UHFFFAOYSA-N -2 0 334.353 1.536 20 30 EDEDRL Cc1c(C(=O)[O-])cccc1S(=O)(=O)[N-]c1cc(CC#N)ccn1 ZINC000832853124 594781116 /nfs/dbraw/zinc/78/11/16/594781116.db2.gz RZUCKHHGOCZOFC-UHFFFAOYSA-N -2 0 331.353 1.955 20 30 EDEDRL Cc1[nH]nc(S(=O)(=O)[N-]c2cc(C#N)ccc2Cl)c1C(=O)[O-] ZINC000832992130 594789666 /nfs/dbraw/zinc/78/96/66/594789666.db2.gz YMCDGMGLZFEHED-UHFFFAOYSA-N -2 0 340.748 1.742 20 30 EDEDRL Cc1ccc(S(=O)(=O)[N-]c2ccn(CCC#N)n2)c(C(=O)[O-])c1 ZINC000833751105 594921980 /nfs/dbraw/zinc/92/19/80/594921980.db2.gz OHOMILLURQOGKQ-UHFFFAOYSA-N -2 0 334.357 1.604 20 30 EDEDRL O=C([N-]CCC(F)(F)F)C(F)(F)C(=O)[N-]CCC(F)(F)F ZINC000865945403 596733053 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