smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@H]1C[N@H+](Cc2ccccc2)C[C@H]1NS(=O)(=O)c1cc(C(=O)[O-])no1 ZINC000315938296 963955646 /nfs/dbraw/zinc/95/56/46/963955646.db2.gz IOJDPRSXZUZYAG-SMDDNHRTSA-N 0 2 365.411 1.172 10 0 FDAELN C[C@H]1C[N@@H+](Cc2ccccc2)C[C@H]1NS(=O)(=O)c1cc(C(=O)[O-])no1 ZINC000315938296 963955650 /nfs/dbraw/zinc/95/56/50/963955650.db2.gz IOJDPRSXZUZYAG-SMDDNHRTSA-N 0 2 365.411 1.172 10 0 FDAELN CC(C)(C)OC(=O)N1CC[C@H](c2nc(CNC(=O)C(F)(F)F)n[nH]2)C1 ZINC000536950465 540664088 /nfs/dbraw/zinc/66/40/88/540664088.db2.gz HWXQJQYBYBQJGI-QMMMGPOBSA-N 0 2 363.340 1.708 10 0 FDAELN CCn1c(=O)c2ccc(C(=O)N[C@@H]3CCCn4ncnc43)cc2[nH]c1=S ZINC000176131758 174053737 /nfs/dbraw/zinc/05/37/37/174053737.db2.gz ZCPRHHIJVFDOSK-GFCCVEGCSA-N 0 2 370.438 1.562 10 0 FDAELN CCNS(=O)(=O)[C@@H]1CCN(C(=O)c2ccc(Cl)c(Cl)c2O)C1 ZINC000181470605 174227655 /nfs/dbraw/zinc/22/76/55/174227655.db2.gz HQECFDDPYGROSE-MRVPVSSYSA-N 0 2 367.254 1.853 10 0 FDAELN C[C@@H](CS(=O)(=O)N1CCC[C@@H](c2n[nH]c(=O)[nH]2)C1)c1ccccc1 ZINC000328723889 259055360 /nfs/dbraw/zinc/05/53/60/259055360.db2.gz APIJLKWMIFUWIU-GXTWGEPZSA-N 0 2 350.444 1.823 10 0 FDAELN CC[NH+]1CCN(c2ccccc2C[N@@H+]2CCO[C@H](c3nnc(C)[nH]3)C2)CC1 ZINC000329161368 259081089 /nfs/dbraw/zinc/08/10/89/259081089.db2.gz FOYICNFWGABHQO-IBGZPJMESA-N 0 2 370.501 1.829 10 0 FDAELN CC[NH+]1CCN(c2ccccc2C[N@H+]2CCO[C@H](c3nnc(C)[nH]3)C2)CC1 ZINC000329161368 259081090 /nfs/dbraw/zinc/08/10/90/259081090.db2.gz FOYICNFWGABHQO-IBGZPJMESA-N 0 2 370.501 1.829 10 0 FDAELN COCCNC(=O)CCc1nnc(-c2cccc(OCC(C)C)c2)[nH]c1=O ZINC000034765589 519595908 /nfs/dbraw/zinc/59/59/08/519595908.db2.gz MJWFSKUPXUDKCZ-UHFFFAOYSA-N 0 2 374.441 1.974 10 0 FDAELN Cc1nn2c(ncc(C(=O)N3CCC[C@](C)(c4ccccc4)C3)c2=O)[nH]1 ZINC000102588418 525294999 /nfs/dbraw/zinc/29/49/99/525294999.db2.gz DKNZTVVQERJFOS-IBGZPJMESA-N 0 2 351.410 1.920 10 0 FDAELN Cc1noc([C@H](C)N2CC[NH+](CC(=O)[N-]OCc3ccccc3)CC2)n1 ZINC000119403395 525733043 /nfs/dbraw/zinc/73/30/43/525733043.db2.gz WHHDQQNNVDESEC-AWEZNQCLSA-N 0 2 359.430 1.305 10 0 FDAELN C[C@@H](c1nnnn1-c1ccccc1)[N@@H+]1C[C@@H](C(=O)[O-])[C@H](C(F)(F)F)C1 ZINC000262915900 536937069 /nfs/dbraw/zinc/93/70/69/536937069.db2.gz GGSCRZGWULVAKB-MVWJERBFSA-N 0 2 355.320 1.918 10 0 FDAELN C[C@@H](c1nnnn1-c1ccccc1)[N@H+]1C[C@@H](C(=O)[O-])[C@H](C(F)(F)F)C1 ZINC000262915900 536937072 /nfs/dbraw/zinc/93/70/72/536937072.db2.gz GGSCRZGWULVAKB-MVWJERBFSA-N 0 2 355.320 1.918 10 0 FDAELN O=C(CN1C(=O)CCc2ccccc21)N1CCCC[C@@H]1c1n[nH]c(=O)[nH]1 ZINC000420095090 538218278 /nfs/dbraw/zinc/21/82/78/538218278.db2.gz JMLCFXMDMNWSPD-CQSZACIVSA-N 0 2 355.398 1.543 10 0 FDAELN Cc1noc(CN(C)C(=O)[C@@H]2CC[C@@H](C(=O)[O-])[N@@H+]2Cc2ccccc2)n1 ZINC000630668682 557932623 /nfs/dbraw/zinc/93/26/23/557932623.db2.gz YCXYRCFPMCVDIL-GJZGRUSLSA-N 0 2 358.398 1.454 10 0 FDAELN Cc1noc(CN(C)C(=O)[C@@H]2CC[C@@H](C(=O)[O-])[N@H+]2Cc2ccccc2)n1 ZINC000630668682 557932625 /nfs/dbraw/zinc/93/26/25/557932625.db2.gz YCXYRCFPMCVDIL-GJZGRUSLSA-N 0 2 358.398 1.454 10 0 FDAELN O=C(NC1CN(C(=O)C2=NN(c3ccc(Cl)cc3)CC2=O)C1)C1CC1 ZINC000194545094 178215167 /nfs/dbraw/zinc/21/51/67/178215167.db2.gz GZJNRLDWJVOLNF-UHFFFAOYSA-N 0 2 360.801 1.582 10 0 FDAELN CCn1c(=O)c2ccc(C(=O)N3CC[N@@H+]4CCC[C@H]4C3)cc2[nH]c1=S ZINC000195321899 178256351 /nfs/dbraw/zinc/25/63/51/178256351.db2.gz OIFYJJGKOYTGIE-ZDUSSCGKSA-N 0 2 358.467 1.625 10 0 FDAELN O=C(Cc1ccn(-c2ccccc2)n1)N1CCCC[C@@H]1c1n[nH]c(=O)[nH]1 ZINC000519123060 539468243 /nfs/dbraw/zinc/46/82/43/539468243.db2.gz RQNMPPOYPJBFSL-OAHLLOKOSA-N 0 2 352.398 1.992 10 0 FDAELN COCCN(CCOC)c1[nH+]cnc(Nc2ccc(C(=O)[O-])cc2)c1N ZINC000040752074 205080032 /nfs/dbraw/zinc/08/00/32/205080032.db2.gz FGMRTRHDHSPVJL-UHFFFAOYSA-N 0 2 361.402 1.600 10 0 FDAELN COCc1nc2n(n1)CCC[C@H]2NC(=O)C1=NN(c2ccccc2)CC1=O ZINC000127240156 173068916 /nfs/dbraw/zinc/06/89/16/173068916.db2.gz VNUNKMMKSCFRHH-CYBMUJFWSA-N 0 2 368.397 1.581 10 0 FDAELN Cc1ccc([C@@H](CNC(=O)NC[C@H]2CCC[N@H+]2C)[NH+]2CCOCC2)s1 ZINC000178606473 258329805 /nfs/dbraw/zinc/32/98/05/258329805.db2.gz RIABPFHELMLOMP-HZPDHXFCSA-N 0 2 366.531 1.823 10 0 FDAELN Cc1nc([C@H]2CCCCN2CC2=Nc3ccccc3S(=O)(=O)N2)n[nH]1 ZINC000328690892 259053728 /nfs/dbraw/zinc/05/37/28/259053728.db2.gz QYZWVQQXEPEZJH-CYBMUJFWSA-N 0 2 360.443 1.662 10 0 FDAELN CC(C)N1CCO[C@@H](C[NH+]2CCN(Cc3nc4ccccc4[nH]3)CC2)C1 ZINC000121060595 524139492 /nfs/dbraw/zinc/13/94/92/524139492.db2.gz AWJXRHDVIQIKDY-KRWDZBQOSA-N 0 2 357.502 1.790 10 0 FDAELN CS(=O)(=O)N[C@H]1CCCN(C(=O)c2ccc(Cl)c(Cl)c2O)C1 ZINC000106458002 525732048 /nfs/dbraw/zinc/73/20/48/525732048.db2.gz ZMLNJEVBGNTFJK-QMMMGPOBSA-N 0 2 367.254 1.853 10 0 FDAELN C[C@@H](CN(C)C(=O)NCc1ccc(N2C[C@@H](C)O[C@H](C)C2)[nH+]c1)C(=O)[O-] ZINC000263014776 536960533 /nfs/dbraw/zinc/96/05/33/536960533.db2.gz NZPBNQJBZJXDHM-BFHYXJOUSA-N 0 2 364.446 1.557 10 0 FDAELN Cc1c(Cl)cccc1NC(=O)CNC(=O)C[N@@H+]([C@H](C)C(=O)[O-])C1CC1 ZINC000263207406 536992389 /nfs/dbraw/zinc/99/23/89/536992389.db2.gz YMTUVTMZRSXZSV-LLVKDONJSA-N 0 2 367.833 1.641 10 0 FDAELN Cc1c(Cl)cccc1NC(=O)CNC(=O)C[N@H+]([C@H](C)C(=O)[O-])C1CC1 ZINC000263207406 536992392 /nfs/dbraw/zinc/99/23/92/536992392.db2.gz YMTUVTMZRSXZSV-LLVKDONJSA-N 0 2 367.833 1.641 10 0 FDAELN C[N@H+](CC(=O)OC(C)(C)C)[C@@H]1CCCN(c2cc[nH+]cc2C(N)=O)CC1 ZINC000192268686 537222489 /nfs/dbraw/zinc/22/24/89/537222489.db2.gz YPAAZHQPVIERNV-CQSZACIVSA-N 0 2 362.474 1.813 10 0 FDAELN COCCN(CCOC)C(=O)[C@@H]1CC[C@H](C(=O)[O-])[N@@H+]1Cc1ccccc1 ZINC000630651790 557927638 /nfs/dbraw/zinc/92/76/38/557927638.db2.gz UHPWSLWCJZSWQT-DLBZAZTESA-N 0 2 364.442 1.226 10 0 FDAELN COCCN(CCOC)C(=O)[C@@H]1CC[C@H](C(=O)[O-])[N@H+]1Cc1ccccc1 ZINC000630651790 557927639 /nfs/dbraw/zinc/92/76/39/557927639.db2.gz UHPWSLWCJZSWQT-DLBZAZTESA-N 0 2 364.442 1.226 10 0 FDAELN Cc1nnc(CN(C)C(=O)[C@@H]2CC[C@H](C(=O)[O-])[N@@H+]2Cc2ccccc2)s1 ZINC000630672591 557933490 /nfs/dbraw/zinc/93/34/90/557933490.db2.gz LARPRUSYFWSAMT-LSDHHAIUSA-N 0 2 374.466 1.923 10 0 FDAELN Cc1nnc(CN(C)C(=O)[C@@H]2CC[C@H](C(=O)[O-])[N@H+]2Cc2ccccc2)s1 ZINC000630672591 557933492 /nfs/dbraw/zinc/93/34/92/557933492.db2.gz LARPRUSYFWSAMT-LSDHHAIUSA-N 0 2 374.466 1.923 10 0 FDAELN C[C@@H](C(=O)[O-])[N@H+](C)CC(=O)N1CCN(Cc2cccc(Cl)c2)CC1 ZINC000262702501 672832685 /nfs/dbraw/zinc/83/26/85/672832685.db2.gz AXUSDYYQCHTJJF-ZDUSSCGKSA-N 0 2 353.850 1.389 10 0 FDAELN C[C@@H](C(=O)[O-])[N@@H+](C)CC(=O)N1CCN(Cc2cccc(Cl)c2)CC1 ZINC000262702501 672832691 /nfs/dbraw/zinc/83/26/91/672832691.db2.gz AXUSDYYQCHTJJF-ZDUSSCGKSA-N 0 2 353.850 1.389 10 0 FDAELN COc1ccc(OC)c([C@H](C)NC(=O)C[N@H+]([C@@H](C)C(=O)[O-])C2CC2)c1 ZINC000263214887 672867611 /nfs/dbraw/zinc/86/76/11/672867611.db2.gz ZSHJLPJVPMCKNW-RYUDHWBXSA-N 0 2 350.415 1.819 10 0 FDAELN COc1ccc(OC)c([C@H](C)NC(=O)C[N@@H+]([C@@H](C)C(=O)[O-])C2CC2)c1 ZINC000263214887 672867616 /nfs/dbraw/zinc/86/76/16/672867616.db2.gz ZSHJLPJVPMCKNW-RYUDHWBXSA-N 0 2 350.415 1.819 10 0 FDAELN Cc1ccc(C(=O)N[C@H](Cc2c[nH]c[nH+]2)C(=O)[O-])c(Br)c1 ZINC000128939565 958685533 /nfs/dbraw/zinc/68/55/33/958685533.db2.gz YNDQQPRKRRLVHO-GFCCVEGCSA-N 0 2 352.188 1.906 10 0 FDAELN Cc1ccc(C(=O)N[C@H](Cc2c[nH+]c[nH]2)C(=O)[O-])c(Br)c1 ZINC000128939565 958685539 /nfs/dbraw/zinc/68/55/39/958685539.db2.gz YNDQQPRKRRLVHO-GFCCVEGCSA-N 0 2 352.188 1.906 10 0 FDAELN O=C([O-])c1cc(S(=O)(=O)NC2CC[NH+](Cc3ccccc3)CC2)on1 ZINC000316256289 963995908 /nfs/dbraw/zinc/99/59/08/963995908.db2.gz RIYSKDHPEQNICT-UHFFFAOYSA-N 0 2 365.411 1.316 10 0 FDAELN C[C@]1(NS(=O)(=O)c2cc(C(=O)[O-])no2)CC[N@H+](Cc2ccccc2)C1 ZINC000405982926 973913877 /nfs/dbraw/zinc/91/38/77/973913877.db2.gz RMFLOBNQJMXFET-INIZCTEOSA-N 0 2 365.411 1.316 10 0 FDAELN C[C@]1(NS(=O)(=O)c2cc(C(=O)[O-])no2)CC[N@@H+](Cc2ccccc2)C1 ZINC000405982926 973913884 /nfs/dbraw/zinc/91/38/84/973913884.db2.gz RMFLOBNQJMXFET-INIZCTEOSA-N 0 2 365.411 1.316 10 0 FDAELN C[NH+]1CCN(Cc2ccc(C(=O)N3CC[N@H+]4CCCC[C@H]4C3)cc2)CC1 ZINC000195318290 178257440 /nfs/dbraw/zinc/25/74/40/178257440.db2.gz DLWMQSFEMKYUKX-FQEVSTJZSA-N 0 2 356.514 1.744 10 0 FDAELN O=S(=O)(Nc1cnc(N2CCOCC2)nc1)c1ccccc1Cl ZINC000224274751 132282645 /nfs/dbraw/zinc/28/26/45/132282645.db2.gz MMILYNUKCVWARO-UHFFFAOYSA-N 0 2 354.819 1.767 10 0 FDAELN O=CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 ZINC000002540776 132383671 /nfs/dbraw/zinc/38/36/71/132383671.db2.gz KCXCSXLUYCTARV-UHFFFAOYSA-N 0 2 359.357 1.452 10 0 in-vitro FDAELN O=C(C1=NN(c2ccc(F)cc2)CC1=O)N1CCC[C@@H](n2cncn2)C1 ZINC000176289780 174063051 /nfs/dbraw/zinc/06/30/51/174063051.db2.gz WAJPJCAAHBMGTQ-CQSZACIVSA-N 0 2 356.361 1.786 10 0 FDAELN CCCOc1ccc(S(=O)(=O)N2CC[NH+](CC)CC2)cc1C(=O)[O-] ZINC000039008587 519636907 /nfs/dbraw/zinc/63/69/07/519636907.db2.gz GMRUUBABZXAQQF-UHFFFAOYSA-N 0 2 356.444 1.500 10 0 FDAELN C[C@H](NC(=O)CSc1n[nH]c(=O)[nH]1)c1cccc(Br)c1 ZINC000186889010 536247511 /nfs/dbraw/zinc/24/75/11/536247511.db2.gz BHXZFXRUGSKYTF-ZETCQYMHSA-N 0 2 357.233 1.830 10 0 FDAELN C[C@H](C(=O)[O-])[N@H+](CC(=O)N(C)CCCOc1ccc(F)cc1)C1CC1 ZINC000263164306 536985276 /nfs/dbraw/zinc/98/52/76/536985276.db2.gz QYTRCJCAKPFRKH-CYBMUJFWSA-N 0 2 352.406 1.991 10 0 FDAELN C[C@H](C(=O)[O-])[N@@H+](CC(=O)N(C)CCCOc1ccc(F)cc1)C1CC1 ZINC000263164306 536985281 /nfs/dbraw/zinc/98/52/81/536985281.db2.gz QYTRCJCAKPFRKH-CYBMUJFWSA-N 0 2 352.406 1.991 10 0 FDAELN CO[C@H]1C[C@H](c2nc(C)no2)[N@@H+](CCCN2C(=O)c3ccccc3C2=O)C1 ZINC000189316825 537027004 /nfs/dbraw/zinc/02/70/04/537027004.db2.gz ITJCOWNUUNIFRL-XJKSGUPXSA-N 0 2 370.409 1.826 10 0 FDAELN CC[NH+](CC(=O)OC(C)(C)C)C1CCN(CC[N@H+]2CCO[C@@H](C)C2)CC1 ZINC000249288134 537232348 /nfs/dbraw/zinc/23/23/48/537232348.db2.gz OWWGYXKDMJKCHI-KRWDZBQOSA-N 0 2 369.550 1.835 10 0 FDAELN CCc1ncc(CNC(=O)[C@H]2CC[C@@H](C(=O)[O-])[N@@H+]2Cc2ccccc2)o1 ZINC000630647581 557926273 /nfs/dbraw/zinc/92/62/73/557926273.db2.gz BOXUKTSFMSBYKN-CVEARBPZSA-N 0 2 357.410 1.971 10 0 FDAELN CCc1ncc(CNC(=O)[C@H]2CC[C@@H](C(=O)[O-])[N@H+]2Cc2ccccc2)o1 ZINC000630647581 557926274 /nfs/dbraw/zinc/92/62/74/557926274.db2.gz BOXUKTSFMSBYKN-CVEARBPZSA-N 0 2 357.410 1.971 10 0 FDAELN CO[C@]1(CNC(=O)[C@H]2CC[C@H](C(=O)[O-])[N@@H+]2Cc2ccccc2)CCOC1 ZINC000630674166 557933842 /nfs/dbraw/zinc/93/38/42/557933842.db2.gz RDBOLXWBKTUUTO-MDZRGWNJSA-N 0 2 362.426 1.026 10 0 FDAELN CO[C@]1(CNC(=O)[C@H]2CC[C@H](C(=O)[O-])[N@H+]2Cc2ccccc2)CCOC1 ZINC000630674166 557933843 /nfs/dbraw/zinc/93/38/43/557933843.db2.gz RDBOLXWBKTUUTO-MDZRGWNJSA-N 0 2 362.426 1.026 10 0 FDAELN CCn1c(C)nnc1CS(=O)(=O)c1n[nH]c(-c2ccc(OC)cc2)n1 ZINC000195122206 672397154 /nfs/dbraw/zinc/39/71/54/672397154.db2.gz QSUACMAWTFSILA-UHFFFAOYSA-N 0 2 362.415 1.374 10 0 FDAELN C[C@@H](C(=O)[O-])[N@H+](CC(=O)NCCc1ccc(OC(F)F)cc1)C1CC1 ZINC000263206879 672867289 /nfs/dbraw/zinc/86/72/89/672867289.db2.gz YJNUGPJAKKBRHS-NSHDSACASA-N 0 2 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