smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)C1(C(=O)OC)NO[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]21 ZINC000001388148 210348828 /nfs/dbraw/zinc/34/88/28/210348828.db2.gz GRKWMTUYBYDAGT-VHSXEESVSA-N 0 2 368.729 -0.182 50 0 FBAALN COC(=O)C1(C(=O)OC)NOc2c(O)n(-c3ccc(Cl)cc3)c(O)c21 ZINC000001388148 210348824 /nfs/dbraw/zinc/34/88/24/210348824.db2.gz GRKWMTUYBYDAGT-VHSXEESVSA-N 0 2 368.729 -0.182 50 0 FBAALN CCc1nnc(NC(=O)CSc2nc(O)c(NC(C)=O)c(=O)[nH]2)s1 ZINC000002751015 483401470 /nfs/dbraw/zinc/40/14/70/483401470.db2.gz LALTYTHYQZKZCO-UHFFFAOYSA-N 0 2 370.416 -0.711 50 0 FBAALN COc1ccc2c(c1)[C@@H](c1c(O)[nH]c(=O)[nH]c1=O)c1c(=O)[nH]c(=O)[nH]c1O2 ZINC000003013263 484962837 /nfs/dbraw/zinc/96/28/37/484962837.db2.gz CQABINCOGGYCEU-QMMMGPOBSA-N 0 2 372.293 -0.708 50 0 FBAALN COc1ccc2c(c1)[C@H](c1c(O)[nH]c(=O)[nH]c1=O)c1c(=O)[nH]c(=O)[nH]c1O2 ZINC000003013264 484963145 /nfs/dbraw/zinc/96/31/45/484963145.db2.gz CQABINCOGGYCEU-MRVPVSSYSA-N 0 2 372.293 -0.708 50 0 FBAALN CCOC(=O)C(CCc1nn[nH]n1)(CCc1nn[nH]n1)C(=O)OCC ZINC000003767007 483818065 /nfs/dbraw/zinc/81/80/65/483818065.db2.gz BMFARTFMKGXVKG-UHFFFAOYSA-N 0 2 352.355 -0.609 50 0 FBAALN Cc1ccc(N2C(=O)NC(=O)C(=CNC(CO)(CO)CO)C2=O)cc1C ZINC000006173909 484505596 /nfs/dbraw/zinc/50/55/96/484505596.db2.gz FXGWQHDETPIPSD-AWNIVKPZSA-N 0 2 363.370 -0.925 50 0 FBAALN Cc1nnc(SCC(=O)NCc2ccc(S(N)(=O)=O)cc2)[nH]c1=O ZINC000009288418 483432353 /nfs/dbraw/zinc/43/23/53/483432353.db2.gz LRZJSYMGLAYKQM-UHFFFAOYSA-N 0 2 369.428 -0.471 50 0 FBAALN CS(=O)(=O)Nc1nc(CC(=O)N[C@@H]2CCS(=O)(=O)C2)cs1 ZINC000009421771 204367356 /nfs/dbraw/zinc/36/73/56/204367356.db2.gz NERRVYIJDBMLGA-SSDOTTSWSA-N 0 2 353.447 -0.640 50 0 FBAALN CS(=O)(=O)Nc1nc(CC(=O)N[C@H]2CCS(=O)(=O)C2)cs1 ZINC000009421772 485139897 /nfs/dbraw/zinc/13/98/97/485139897.db2.gz NERRVYIJDBMLGA-ZETCQYMHSA-N 0 2 353.447 -0.640 50 0 FBAALN CN(C(=O)Cc1csc(NS(C)(=O)=O)n1)[C@@H]1CCS(=O)(=O)C1 ZINC000009421796 204367345 /nfs/dbraw/zinc/36/73/45/204367345.db2.gz PROOKWVYICRXFR-SECBINFHSA-N 0 2 367.474 -0.297 50 0 FBAALN CN(C(=O)Cc1csc(NS(C)(=O)=O)n1)[C@H]1CCS(=O)(=O)C1 ZINC000009421797 207271106 /nfs/dbraw/zinc/27/11/06/207271106.db2.gz PROOKWVYICRXFR-VIFPVBQESA-N 0 2 367.474 -0.297 50 0 FBAALN COc1ccc(NC(C)=O)cc1NS(=O)(=O)c1c[nH]c(=O)[nH]c1=O ZINC000010188267 204001122 /nfs/dbraw/zinc/00/11/22/204001122.db2.gz CPWODANKQWSMMD-UHFFFAOYSA-N 0 2 354.344 -0.169 50 0 FBAALN C[NH+]1CCN(S(=O)(=O)c2ccc(NC(=O)COCC(=O)[O-])cc2)CC1 ZINC000013321268 484720763 /nfs/dbraw/zinc/72/07/63/484720763.db2.gz FAOFRFCZXADJEJ-UHFFFAOYSA-N 0 2 371.415 -0.338 50 0 FBAALN COc1cc2[n-]c(O)c(C(=O)NCC[NH2+]CCO)c(=O)c2cc1OC ZINC000020410608 220325287 /nfs/dbraw/zinc/32/52/87/220325287.db2.gz WVDFUJNOJQOZJH-UHFFFAOYSA-N 0 2 351.359 -0.437 50 0 FBAALN CN(C)C(=O)CNC(=O)C1CCN(S(=O)(=O)c2cccnc2)CC1 ZINC000023187415 211379167 /nfs/dbraw/zinc/37/91/67/211379167.db2.gz RRPCTAGDQYIEHH-UHFFFAOYSA-N 0 2 354.432 -0.313 50 0 FBAALN Cn1nccc1CNC(=O)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1 ZINC000023193594 211380320 /nfs/dbraw/zinc/38/03/20/211380320.db2.gz QVRMYXAIPPJNHV-NSHDSACASA-N 0 2 353.404 -0.798 50 0 FBAALN CC1(C)S[C@H]([C@H]2NC(=O)[C@@H](c3ccc(O)cc3)NC2=O)[NH2+][C@H]1C(=O)[O-] ZINC000044136016 485168007 /nfs/dbraw/zinc/16/80/07/485168007.db2.gz IIZCCQJEPBWGJU-YAMSLAJTSA-N 0 2 365.411 -0.058 50 0 in-vitro FBAALN Cc1oc(C(=O)NN2CC(=O)NC2=O)cc1S(=O)(=O)N1CCCC1 ZINC000048252934 483751786 /nfs/dbraw/zinc/75/17/86/483751786.db2.gz QOIBDTIEFLIHOC-UHFFFAOYSA-N 0 2 356.360 -0.431 50 0 FBAALN CNC(=O)Cn1cc(NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cn1 ZINC000055641050 221071976 /nfs/dbraw/zinc/07/19/76/221071976.db2.gz FWRQBYNVUGXGEH-UHFFFAOYSA-N 0 2 365.371 -0.125 50 0 FBAALN CC1(C)S[C@H]([C@@H]2NC(=O)[C@@H](c3ccc(O)cc3)NC2=O)[NH2+][C@H]1C(=O)[O-] ZINC000064633966 221150085 /nfs/dbraw/zinc/15/00/85/221150085.db2.gz IIZCCQJEPBWGJU-NJBDSQKTSA-N 0 2 365.411 -0.058 50 0 in-vitro FBAALN CC1(C)S[C@H]([C@H]2NC(=O)[C@H](c3ccc(O)cc3)NC2=O)[NH2+][C@H]1C(=O)[O-] ZINC000064633967 484664501 /nfs/dbraw/zinc/66/45/01/484664501.db2.gz IIZCCQJEPBWGJU-AYGWYOGXSA-N 0 2 365.411 -0.058 50 0 in-vitro FBAALN CC1(C)S[C@H]([C@@H]2NC(=O)[C@H](c3ccc(O)cc3)NC2=O)[NH2+][C@H]1C(=O)[O-] ZINC000064633968 484664903 /nfs/dbraw/zinc/66/49/03/484664903.db2.gz IIZCCQJEPBWGJU-BBGACYKPSA-N 0 2 365.411 -0.058 50 0 in-vitro FBAALN O=C(Cn1[nH]c(=O)ccc1=O)N1CC[C@@H](c2ccc3c(c2)OCO3)[C@H](O)C1 ZINC000065403718 205347165 /nfs/dbraw/zinc/34/71/65/205347165.db2.gz STZSOMCRYLGCHH-QWHCGFSZSA-N 0 2 373.365 -0.358 50 0 FBAALN COC(=O)[C@@H]1C[C@@H](NC(=O)c2ccc(N3CC(=O)N=C3[O-])cc2)C[N@H+]1C ZINC000065499065 221227008 /nfs/dbraw/zinc/22/70/08/221227008.db2.gz DKNRAELNPPZQEL-YPMHNXCESA-N 0 2 360.370 -0.282 50 0 FBAALN COC(=O)[C@@H]1C[C@@H](NC(=O)c2ccc(N3CC(=O)N=C3[O-])cc2)C[N@@H+]1C ZINC000065499065 221227006 /nfs/dbraw/zinc/22/70/06/221227006.db2.gz DKNRAELNPPZQEL-YPMHNXCESA-N 0 2 360.370 -0.282 50 0 FBAALN C[NH+]1CCC2(CC1)CN(C(=O)CN1C(=O)NC(=O)C1(C)C)CC[N@@H+]2C ZINC000067473315 483713607 /nfs/dbraw/zinc/71/36/07/483713607.db2.gz YFGUDDREGVGWOB-UHFFFAOYSA-N 0 2 351.451 -0.445 50 0 FBAALN Cc1ccccc1C[N@H+]1CCNC(=O)[C@@H]1CC(=O)NCCc1n[nH]c(=O)[n-]1 ZINC000072156404 483728222 /nfs/dbraw/zinc/72/82/22/483728222.db2.gz WHHWNMDBBQPHCP-AWEZNQCLSA-N 0 2 372.429 -0.544 50 0 FBAALN Cc1ccccc1C[N@@H+]1CCNC(=O)[C@@H]1CC(=O)NCCc1n[nH]c(=O)[n-]1 ZINC000072156404 483728219 /nfs/dbraw/zinc/72/82/19/483728219.db2.gz WHHWNMDBBQPHCP-AWEZNQCLSA-N 0 2 372.429 -0.544 50 0 FBAALN Cc1ccccc1C[N@H+]1CCNC(=O)[C@H]1CC(=O)NCCc1n[nH]c(=O)[n-]1 ZINC000072156406 483727746 /nfs/dbraw/zinc/72/77/46/483727746.db2.gz WHHWNMDBBQPHCP-CQSZACIVSA-N 0 2 372.429 -0.544 50 0 FBAALN Cc1ccccc1C[N@@H+]1CCNC(=O)[C@H]1CC(=O)NCCc1n[nH]c(=O)[n-]1 ZINC000072156406 483727740 /nfs/dbraw/zinc/72/77/40/483727740.db2.gz WHHWNMDBBQPHCP-CQSZACIVSA-N 0 2 372.429 -0.544 50 0 FBAALN Cc1ccccc1CN1CCNC(=O)[C@@H]1CC(=O)NCCCc1nn[nH]n1 ZINC000072162813 483728849 /nfs/dbraw/zinc/72/88/49/483728849.db2.gz UVHALRKIPDNLOQ-HNNXBMFYSA-N 0 2 371.445 -0.052 50 0 FBAALN Cc1ccccc1CN1CCNC(=O)[C@H]1CC(=O)NCCCc1nn[nH]n1 ZINC000072162814 483729106 /nfs/dbraw/zinc/72/91/06/483729106.db2.gz UVHALRKIPDNLOQ-OAHLLOKOSA-N 0 2 371.445 -0.052 50 0 FBAALN Cc1ccc2c(n1)[nH]cc(C(=O)NCc1cc(=O)n(C)c(=O)n1C)c2=O ZINC000072311420 483577395 /nfs/dbraw/zinc/57/73/95/483577395.db2.gz SFUVASKQKVLEBP-UHFFFAOYSA-N 0 2 355.354 -0.029 50 0 FBAALN O=C([O-])[C@@]12CNC(=O)[C@@H]1CN(C(=O)C[N@H+]1CCOc3ccccc3C1)C2 ZINC000072422336 483729777 /nfs/dbraw/zinc/72/97/77/483729777.db2.gz STABANNQJNOKAV-SCLBCKFNSA-N 0 2 359.382 -0.460 50 0 FBAALN O=C([O-])[C@@]12CNC(=O)[C@@H]1CN(C(=O)C[N@@H+]1CCOc3ccccc3C1)C2 ZINC000072422336 483729774 /nfs/dbraw/zinc/72/97/74/483729774.db2.gz STABANNQJNOKAV-SCLBCKFNSA-N 0 2 359.382 -0.460 50 0 FBAALN O=C([O-])[C@@]12CN(CC3CC3)C(=O)[C@@H]1CN(C(=O)C[NH+]1CCOCC1)C2 ZINC000072463091 208868809 /nfs/dbraw/zinc/86/88/09/208868809.db2.gz WIBLEVCDNNOWKL-GUYCJALGSA-N 0 2 351.403 -0.900 50 0 FBAALN O=C(c1ccc([N+](=O)[O-])cc1)N(CCc1nn[nH]n1)CCc1nn[nH]n1 ZINC000075284394 483912013 /nfs/dbraw/zinc/91/20/13/483912013.db2.gz ZVXWKFCBGFYQLJ-UHFFFAOYSA-N 0 2 358.322 -0.451 50 0 FBAALN O=C([O-])c1ccc(OCC(=O)N2CC[NH2+][C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000077319639 208896741 /nfs/dbraw/zinc/89/67/41/208896741.db2.gz QHTZHYDBECWJCH-QWHCGFSZSA-N 0 2 354.384 -0.639 50 0 FBAALN CC(C)Cc1nc(CN2CC[N@@H+](CC(=O)[O-])[C@@H]3CS(=O)(=O)C[C@@H]32)no1 ZINC000077341326 483744999 /nfs/dbraw/zinc/74/49/99/483744999.db2.gz GFUKMPDAAQDJDN-NWDGAFQWSA-N 0 2 372.447 -0.364 50 0 FBAALN CC(C)Cc1nc(CN2CC[N@H+](CC(=O)[O-])[C@@H]3CS(=O)(=O)C[C@@H]32)no1 ZINC000077341326 483744995 /nfs/dbraw/zinc/74/49/95/483744995.db2.gz GFUKMPDAAQDJDN-NWDGAFQWSA-N 0 2 372.447 -0.364 50 0 FBAALN Cc1c(OCC(=O)N2CC[NH2+][C@H]3CS(=O)(=O)C[C@H]32)cccc1C(=O)[O-] ZINC000077375065 483744598 /nfs/dbraw/zinc/74/45/98/483744598.db2.gz PCVPLVSZMISYQU-QWHCGFSZSA-N 0 2 368.411 -0.331 50 0 FBAALN CNC(=O)c1ccc(CN2CC[N@@H+](CC(=O)[O-])[C@@H]3CS(=O)(=O)C[C@@H]32)o1 ZINC000077437280 483746344 /nfs/dbraw/zinc/74/63/44/483746344.db2.gz FAPGTCBZZNRLTI-NWDGAFQWSA-N 0 2 371.415 -0.993 50 0 FBAALN CNC(=O)c1ccc(CN2CC[N@H+](CC(=O)[O-])[C@@H]3CS(=O)(=O)C[C@@H]32)o1 ZINC000077437280 483746340 /nfs/dbraw/zinc/74/63/40/483746340.db2.gz FAPGTCBZZNRLTI-NWDGAFQWSA-N 0 2 371.415 -0.993 50 0 FBAALN Cc1ccc(OCC(=O)N2CC[NH2+][C@H]3CS(=O)(=O)C[C@H]32)c(C(=O)[O-])c1 ZINC000077440552 483745963 /nfs/dbraw/zinc/74/59/63/483745963.db2.gz SPAUAEFAOWRJIW-QWHCGFSZSA-N 0 2 368.411 -0.331 50 0 FBAALN Cc1cc(C(=O)[O-])ccc1OCC(=O)N1CC[NH2+][C@H]2CS(=O)(=O)C[C@H]21 ZINC000077470449 483746183 /nfs/dbraw/zinc/74/61/83/483746183.db2.gz HSFFURIOIKSEFZ-QWHCGFSZSA-N 0 2 368.411 -0.331 50 0 FBAALN O=C([O-])C[N@H+]1CCN(Cc2cccc3nonc32)[C@H]2CS(=O)(=O)C[C@H]21 ZINC000077471540 483746150 /nfs/dbraw/zinc/74/61/50/483746150.db2.gz ZXLMJLQADJGOCU-QWHCGFSZSA-N 0 2 366.399 -0.409 50 0 FBAALN O=C([O-])C[N@@H+]1CCN(Cc2cccc3nonc32)[C@H]2CS(=O)(=O)C[C@H]21 ZINC000077471540 483746147 /nfs/dbraw/zinc/74/61/47/483746147.db2.gz ZXLMJLQADJGOCU-QWHCGFSZSA-N 0 2 366.399 -0.409 50 0 FBAALN Cc1cccc2nc(CNC(=O)CNS(=O)(=O)c3cn(C)cn3)cn21 ZINC000088588677 243128734 /nfs/dbraw/zinc/12/87/34/243128734.db2.gz MTYZAVXRLKNEMK-UHFFFAOYSA-N 0 2 362.415 -0.029 50 0 FBAALN C[NH+]1CCN(S(=O)(=O)N2C[C@@H](c3ccncc3)[C@H](C(=O)[O-])C2)CC1 ZINC000091460034 205674161 /nfs/dbraw/zinc/67/41/61/205674161.db2.gz CUBNGOVBZHUSRL-UONOGXRCSA-N 0 2 354.432 -0.326 50 0 FBAALN CN(C)S(=O)(=O)N1C[C@@H]2CN(c3cc[nH+]cc3F)C[C@]2(C(=O)[O-])C1 ZINC000091847296 661814288 /nfs/dbraw/zinc/81/42/88/661814288.db2.gz VVUDUEIRCWAGBX-HZMBPMFUSA-N 0 2 358.395 -0.150 50 0 FBAALN Cc1c(CN2CC[N@@H+](CCC(=O)[O-])[C@@H]3CS(=O)(=O)C[C@@H]32)cnn1C ZINC000091876414 483796783 /nfs/dbraw/zinc/79/67/83/483796783.db2.gz DWOHPLZPHUHHMF-KGLIPLIRSA-N 0 2 356.448 -0.514 50 0 FBAALN Cc1c(CN2CC[N@H+](CCC(=O)[O-])[C@@H]3CS(=O)(=O)C[C@@H]32)cnn1C ZINC000091876414 483796780 /nfs/dbraw/zinc/79/67/80/483796780.db2.gz DWOHPLZPHUHHMF-KGLIPLIRSA-N 0 2 356.448 -0.514 50 0 FBAALN CCn1cc(CN2CC[N@@H+](CCC(=O)[O-])[C@@H]3CS(=O)(=O)C[C@@H]32)cn1 ZINC000091893994 483796651 /nfs/dbraw/zinc/79/66/51/483796651.db2.gz RZGHQAPIAYCSCZ-KGLIPLIRSA-N 0 2 356.448 -0.339 50 0 FBAALN CCn1cc(CN2CC[N@H+](CCC(=O)[O-])[C@@H]3CS(=O)(=O)C[C@@H]32)cn1 ZINC000091893994 483796649 /nfs/dbraw/zinc/79/66/49/483796649.db2.gz RZGHQAPIAYCSCZ-KGLIPLIRSA-N 0 2 356.448 -0.339 50 0 FBAALN Cn1c2ccc(C(=O)NCCc3n[nH]c(=O)[nH]3)cc2nc1N1CCOCC1 ZINC000095352724 483822236 /nfs/dbraw/zinc/82/22/36/483822236.db2.gz SZSBNZACIJHYMD-UHFFFAOYSA-N 0 2 371.401 -0.206 50 0 FBAALN CC(C)(C(=O)[O-])c1c[nH+]c(N2CC[C@](O)(CO)C2)nc1N1CCOCC1 ZINC000096131616 132219673 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