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)[C@H]1CN(S(=O)(=O)N(C)CCC(=O)[O-])CC[N@@H+]1Cc1ccccc1 ZINC000704736587 977248817 /nfs/dbraw/zinc/24/88/17/977248817.db2.gz WJNSHJNWHCELTB-QGZVFWFLSA-N 0 1 383.514 1.480 10 0 GDAEMN CC(C)[C@H]1CN(S(=O)(=O)N(C)CCC(=O)[O-])CC[N@H+]1Cc1ccccc1 ZINC000704736587 977248826 /nfs/dbraw/zinc/24/88/26/977248826.db2.gz WJNSHJNWHCELTB-QGZVFWFLSA-N 0 1 383.514 1.480 10 0 GDAEMN O=C(c1ccccc1[N-]S(=O)(=O)C(F)(F)F)N1CC[N@H+]2CCC[C@@H]2C1 ZINC000171804617 530603456 /nfs/dbraw/zinc/60/34/56/530603456.db2.gz NBKXCEXHSKRDGX-LLVKDONJSA-N 0 1 377.388 1.868 10 0 GDAEMN Cc1nc([C@@H]2CN(C(=O)c3ccc(I)cc3)CCO2)n[nH]1 ZINC000173087037 530623116 /nfs/dbraw/zinc/62/31/16/530623116.db2.gz IQVVXCSWIKLSMF-LBPRGKRZSA-N 0 1 398.204 1.931 10 0 GDAEMN Cc1nc([C@H]2CN(CC(=O)Nc3ccc(Br)cc3)CCO2)n[nH]1 ZINC000173713435 530635789 /nfs/dbraw/zinc/63/57/89/530635789.db2.gz KEYLSENXRHWLPH-CYBMUJFWSA-N 0 1 380.246 1.888 10 0 GDAEMN Cc1ccc([C@@H](CNC(=O)CSc2nnc(C)[nH]2)N2CCOCC2)s1 ZINC000177973559 530714255 /nfs/dbraw/zinc/71/42/55/530714255.db2.gz SGECDCFWEYMAMD-CYBMUJFWSA-N 0 1 381.527 1.765 10 0 GDAEMN Cc1ccc([C@@H](CNC(=O)CSc2nc(C)n[nH]2)N2CCOCC2)s1 ZINC000177973559 530714257 /nfs/dbraw/zinc/71/42/57/530714257.db2.gz SGECDCFWEYMAMD-CYBMUJFWSA-N 0 1 381.527 1.765 10 0 GDAEMN CCc1nc(NC(=O)CN[C@H](C)c2ccc(S(N)(=O)=O)cc2)sc1C ZINC000182859584 530806104 /nfs/dbraw/zinc/80/61/04/530806104.db2.gz SMGBLKSMUOSRAN-SNVBAGLBSA-N 0 1 382.511 1.951 10 0 GDAEMN C[C@@H](O)CN1CCN(C(=O)Nc2cc(Br)cn(C)c2=O)C[C@@H]1C ZINC000182016942 530793330 /nfs/dbraw/zinc/79/33/30/530793330.db2.gz RDMMKRWRIYGKPY-WDEREUQCSA-N 0 1 387.278 1.067 10 0 GDAEMN CN(C)[C@@H]1CCN(S(=O)(=O)c2cc(Br)cc3c2OCC3)C1 ZINC000185956097 530849069 /nfs/dbraw/zinc/84/90/69/530849069.db2.gz KLYSRCWWKKDGRV-GFCCVEGCSA-N 0 1 375.288 1.709 10 0 GDAEMN O=S(=O)(c1cc(Br)cc2c1OCC2)N1CCN2CCC[C@@H]2C1 ZINC000185981483 530849574 /nfs/dbraw/zinc/84/95/74/530849574.db2.gz MDABJUUEPPZGAY-CYBMUJFWSA-N 0 1 387.299 1.853 10 0 GDAEMN CCCS(=O)(=O)CCN1CCC[C@@H](N(C)CC(=O)OC(C)(C)C)CC1 ZINC000190506368 530931805 /nfs/dbraw/zinc/93/18/05/530931805.db2.gz HUFRMRKVLWTRTG-MRXNPFEDSA-N 0 1 376.563 1.939 10 0 GDAEMN CCC[C@H](C)CS(=O)(=O)N1CCN(C[C@@H]2CN(C(C)C)CCO2)CC1 ZINC000117372924 530912902 /nfs/dbraw/zinc/91/29/02/530912902.db2.gz PHGGBVTYBNJKFI-ZWKOTPCHSA-N 0 1 375.579 1.479 10 0 GDAEMN Cc1nc([C@H]2CN(C(=O)c3c[nH]c(C)c(Br)c3=O)CCO2)n[nH]1 ZINC000121402959 530955880 /nfs/dbraw/zinc/95/58/80/530955880.db2.gz LPZTXIIWILNRQQ-SNVBAGLBSA-N 0 1 382.218 1.498 10 0 GDAEMN CS(=O)(=O)N[C@H]1CCCN(C[C@H](O)COCc2ccc(Cl)cc2)C1 ZINC000125711258 531010353 /nfs/dbraw/zinc/01/03/53/531010353.db2.gz WSYPIXVIJSNQEY-HOTGVXAUSA-N 0 1 376.906 1.231 10 0 GDAEMN O[C@H](COc1cccc(CNCc2[nH]nc3c2CCC3)c1)CN1CCOCC1 ZINC000012305185 204394020 /nfs/dbraw/zinc/39/40/20/204394020.db2.gz STINKVKFCFBDFR-KRWDZBQOSA-N 0 1 386.496 1.260 10 0 GDAEMN COCc1cc(=O)[nH]c(NCCCN2CCN(c3ccc(F)cc3)CC2)n1 ZINC000057343236 522905006 /nfs/dbraw/zinc/90/50/06/522905006.db2.gz HTBPKZPTMPOGEA-UHFFFAOYSA-N 0 1 375.448 1.680 10 0 GDAEMN CCN1CC[NH+]([C@H]2C[C@H](C(=O)[O-])CN(C(=O)OCc3ccccc3)C2)CC1 ZINC000536960773 570470901 /nfs/dbraw/zinc/47/09/01/570470901.db2.gz XVMSLOKMUMJYAM-ROUUACIJSA-N 0 1 375.469 1.736 10 0 GDAEMN CC[C@H]1CN(C(=O)c2ccc(OC)c(Br)n2)CCN1C[C@H](C)O ZINC000248458180 645099810 /nfs/dbraw/zinc/09/98/10/645099810.db2.gz UNBHDNRBEOFLGJ-RYUDHWBXSA-N 0 1 386.290 1.770 10 0 GDAEMN Cc1nc([C@@H]2CCCN2C(=O)c2c(C)n[nH]c2I)no1 ZINC000896709238 658803489 /nfs/dbraw/zinc/80/34/89/658803489.db2.gz QWOTYSUHZYLCMF-QMMMGPOBSA-N 0 1 387.181 1.991 10 0 GDAEMN CO[C@@]1(C(=O)[O-])CCN(C(=O)NC[C@H]2CCC[N@@H+](Cc3ccccc3)C2)C1 ZINC000704193609 977223859 /nfs/dbraw/zinc/22/38/59/977223859.db2.gz OUACKXBVWWRULZ-XLIONFOSSA-N 0 1 375.469 1.784 10 0 GDAEMN O=C([O-])c1ccc(S(=O)(=O)N2C[C@H]3C[N@@H+](Cc4ccccc4)C[C@H]3C2)o1 ZINC000705961147 977305169 /nfs/dbraw/zinc/30/51/69/977305169.db2.gz DYCASXZVPILETE-GASCZTMLSA-N 0 1 376.434 1.730 10 0 GDAEMN NS(=O)(=O)c1ccc(NC[C@@H]2CC[N@H+]2Cc2ccccc2)c(C(=O)[O-])c1 ZINC000716190897 977814610 /nfs/dbraw/zinc/81/46/10/977814610.db2.gz YBEUQAFZHSMOKO-AWEZNQCLSA-N 0 1 375.450 1.719 10 0 GDAEMN C[N@@H+](Cc1ccccc1)[C@@H](CNC(=O)N1CCO[C@H](CC(=O)[O-])C1)C1CC1 ZINC000718109685 977950409 /nfs/dbraw/zinc/95/04/09/977950409.db2.gz GVMKPQUEAWQXFO-MSOLQXFVSA-N 0 1 375.469 1.782 10 0 GDAEMN O=C([O-])[C@H]1C[C@@H](S(=O)(=O)N2C[C@H]3CC[N@@H+](Cc4ccccc4)C[C@H]3C2)C1 ZINC000723244951 978178587 /nfs/dbraw/zinc/17/85/87/978178587.db2.gz LKHBVBIDYKJPKT-BDXSIMOUSA-N 0 1 378.494 1.633 10 0 GDAEMN O=C(NC[C@H]1CN(C2CC2)CCO1)c1n[nH]c2ccc(Br)cc21 ZINC000172358881 530612207 /nfs/dbraw/zinc/61/22/07/530612207.db2.gz SBNUWMZJUBDCCZ-LBPRGKRZSA-N 0 1 379.258 1.918 10 0 GDAEMN CC[C@H](O)CN1CCN(Cc2nnnn2-c2ccccc2Br)CC1 ZINC000174091317 530642835 /nfs/dbraw/zinc/64/28/35/530642835.db2.gz AZSJWDRQBWTRKB-ZDUSSCGKSA-N 0 1 395.305 1.313 10 0 GDAEMN CN(C)S(=O)(=O)c1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Cl ZINC000061605451 530741732 /nfs/dbraw/zinc/74/17/32/530741732.db2.gz ORFYBVQWXNYTIH-UHFFFAOYSA-N 0 1 385.917 1.901 10 0 GDAEMN C[C@@H](O)CN1CCN(C(=O)NCc2ccc(O)c(Br)c2)C[C@H]1C ZINC000186538287 530857911 /nfs/dbraw/zinc/85/79/11/530857911.db2.gz XHGWVVZKFSPTBA-VXGBXAGGSA-N 0 1 386.290 1.751 10 0 GDAEMN COc1nc(C)c(Br)cc1C(=O)N1CCO[C@@H](c2n[nH]c(C)n2)C1 ZINC000188178335 530888129 /nfs/dbraw/zinc/88/81/29/530888129.db2.gz KUQONWHJSQARDQ-GFCCVEGCSA-N 0 1 396.245 1.801 10 0 GDAEMN Cn1nc(Br)cc1C(=O)NC[C@H]1C[C@H](O)CN1Cc1ccccc1 ZINC000192195075 530964275 /nfs/dbraw/zinc/96/42/75/530964275.db2.gz YDFOFXKJWGGVHO-KGLIPLIRSA-N 0 1 393.285 1.548 10 0 GDAEMN CN(C)[C@H](Cc1ccccc1)C(=O)NCCNS(=O)(=O)c1cccs1 ZINC000154807408 531189869 /nfs/dbraw/zinc/18/98/69/531189869.db2.gz JDZVVBWNRLBSSD-OAHLLOKOSA-N 0 1 381.523 1.316 10 0 GDAEMN CN1[C@@H]2CCN(Cc3ccccc3)[C@@H]2C(=O)NC[C@@H]1CCC(=O)N1CCCC1 ZINC000035442381 204219617 /nfs/dbraw/zinc/21/96/17/204219617.db2.gz LJDZQYXAKKSQJF-ZVDOUQERSA-N 0 1 384.524 1.462 10 0 biogenic GDAEMN COC(=O)[C@]1(C)C[C@H](C(=O)NCCNC(C)=O)[C@H](c2ccccc2C)N1C ZINC000039442985 205043551 /nfs/dbraw/zinc/04/35/51/205043551.db2.gz ZRCGZBBHBNLHJM-ZWOKBUDYSA-N 0 1 375.469 1.172 10 0 GDAEMN C[C@@H]1CC[N@@H+](Cc2ccccc2)C[C@@H]1NS(=O)(=O)N1CCC[C@H]1C(=O)[O-] ZINC000716178845 955128646 /nfs/dbraw/zinc/12/86/46/955128646.db2.gz QJBBHUKTKIIVNK-PVAVHDDUSA-N 0 1 381.498 1.280 10 0 GDAEMN O=C([O-])[C@@H]1CCCN1S(=O)(=O)N[C@@H]1CCCCC[N@@H+](Cc2ccccc2)C1 ZINC000709642126 969038881 /nfs/dbraw/zinc/03/88/81/969038881.db2.gz UJRBYEPPMKVOHL-MSOLQXFVSA-N 0 1 395.525 1.815 10 0 GDAEMN Cc1oc(C(=O)[O-])cc1S(=O)(=O)NC[C@]1(O)CC[N@@H+](Cc2ccccc2)C1 ZINC000702620545 977097444 /nfs/dbraw/zinc/09/74/44/977097444.db2.gz UOZDXVVYIGTBPR-GOSISDBHSA-N 0 1 394.449 1.202 10 0 GDAEMN C[C@@H]1C[N@@H+](Cc2ccccc2)C[C@H]1CNS(=O)(=O)c1n[nH]cc1C(=O)[O-] ZINC000708518144 977430895 /nfs/dbraw/zinc/43/08/95/977430895.db2.gz WJMZGEBDPIPPIA-TZMCWYRMSA-N 0 1 378.454 1.154 10 0 GDAEMN C[C@H]1C[N@@H+](Cc2ccccc2)C[C@H]1CNS(=O)(=O)c1cc(C(=O)[O-])ccn1 ZINC000708531569 977432873 /nfs/dbraw/zinc/43/28/73/977432873.db2.gz JIJRKTPFCZNGBQ-WMLDXEAASA-N 0 1 389.477 1.826 10 0 GDAEMN Cc1nc([C@@H]2CN(C(=O)C(=O)Nc3ccccc3Br)CCO2)n[nH]1 ZINC000180226241 530760716 /nfs/dbraw/zinc/76/07/16/530760716.db2.gz CCPMEJJVHZDZGS-LBPRGKRZSA-N 0 1 394.229 1.414 10 0 GDAEMN Cc1nn(C)c(Cl)c1S(=O)(=O)N1CCCC[C@@H](N2CCN(C)CC2)C1 ZINC000180930490 530774171 /nfs/dbraw/zinc/77/41/71/530774171.db2.gz DOBAHOVPFDCSSH-CQSZACIVSA-N 0 1 389.953 1.173 10 0 GDAEMN Cc1cc(NC(=O)C(=O)N2CCCN(C3CC3)CC2)cnc1Br ZINC000182732455 530803888 /nfs/dbraw/zinc/80/38/88/530803888.db2.gz RYLXEKNZCSGLHK-UHFFFAOYSA-N 0 1 381.274 1.788 10 0 GDAEMN C[C@@H](O)CN1CCN(C(=O)Nc2cc(Br)c(=O)n(C)c2)C[C@@H]1C ZINC000182035010 530793206 /nfs/dbraw/zinc/79/32/06/530793206.db2.gz JHXJAFJHZATVBM-WDEREUQCSA-N 0 1 387.278 1.067 10 0 GDAEMN CCN1CCC[C@H](NC(=O)C(=O)N2CCc3ccc(Br)cc32)C1 ZINC000112473503 530881877 /nfs/dbraw/zinc/88/18/77/530881877.db2.gz NRYZDTCDSHJOAA-AWEZNQCLSA-N 0 1 380.286 1.939 10 0 GDAEMN C[C@H]1CN2CCC[C@H]2CN1S(=O)(=O)c1ccc(OCC(F)(F)F)nc1 ZINC000246123643 531063571 /nfs/dbraw/zinc/06/35/71/531063571.db2.gz QDRWPNSAMDULSX-RYUDHWBXSA-N 0 1 379.404 1.880 10 0 GDAEMN C[C@@](N)(C(=O)N1CC[C@H](N2CCOCC2)C1)c1ccc(Br)cc1 ZINC000261799528 531099030 /nfs/dbraw/zinc/09/90/30/531099030.db2.gz QTKZGSHNWQOFCW-RDJZCZTQSA-N 0 1 382.302 1.556 10 0 GDAEMN CN1CC[C@@H]2OCCN(C(=O)c3cc(Br)cc4nc[nH]c43)[C@@H]2C1 ZINC000284999553 532016646 /nfs/dbraw/zinc/01/66/46/532016646.db2.gz NCYMGZZOHYTDGU-KGLIPLIRSA-N 0 1 379.258 1.871 10 0 GDAEMN CC(=O)N1CC[NH+]([C@@H]2C[C@@H](C(=O)[O-])CN(C(=O)OCc3ccccc3)C2)CC1 ZINC000536959779 570470912 /nfs/dbraw/zinc/47/09/12/570470912.db2.gz PVWCZWKRWGJWLZ-QZTJIDSGSA-N 0 1 389.452 1.262 10 0 GDAEMN COC(=O)c1cc(S(=O)(=O)N[C@H]2CN(C(C)C)C[C@H]2C)cc(F)c1F ZINC000155349438 644811277 /nfs/dbraw/zinc/81/12/77/644811277.db2.gz MKKSOHWCCHYDEU-YGRLFVJLSA-N 0 1 376.425 1.758 10 0 GDAEMN COC(=O)c1cc(S(=O)(=O)N[C@H]2CN(C(C)C)C[C@@H]2C)cc(F)c1F ZINC000155349543 644811386 /nfs/dbraw/zinc/81/13/86/644811386.db2.gz MKKSOHWCCHYDEU-HZMBPMFUSA-N 0 1 376.425 1.758 10 0 GDAEMN CO[C@@]1(C(=O)[O-])CCN(C(=O)NCC2([N@@H+](C)Cc3ccccc3)CCC2)C1 ZINC000704193605 977223630 /nfs/dbraw/zinc/22/36/30/977223630.db2.gz OTZCYSYKWOGRFI-FQEVSTJZSA-N 0 1 375.469 1.926 10 0 GDAEMN CO[C@]1(C(=O)[O-])CCN(C(=O)N[C@@H](C)[C@@H]2CC[N@@H+](Cc3ccccc3)C2)C1 ZINC000707713563 977399379 /nfs/dbraw/zinc/39/93/79/977399379.db2.gz FRSCSARWBRNPTR-XAUMDUMWSA-N 0 1 375.469 1.782 10 0 GDAEMN C[C@@H]1CN(C2CCN(C(=O)c3c[nH]c(=O)c(Br)c3)CC2)CCO1 ZINC000173625916 530633746 /nfs/dbraw/zinc/63/37/46/530633746.db2.gz WRAAHCWYTYSTDJ-LLVKDONJSA-N 0 1 384.274 1.463 10 0 GDAEMN Cc1nc([C@@H]2CN(S(=O)(=O)c3ccccc3Br)CCO2)n[nH]1 ZINC000173838261 530638375 /nfs/dbraw/zinc/63/83/75/530638375.db2.gz CSZKOAAHUFZEDO-NSHDSACASA-N 0 1 387.259 1.638 10 0 GDAEMN Cc1nc([C@H]2CN(S(=O)(=O)c3ccc(Br)cc3)CCO2)n[nH]1 ZINC000173837999 530638493 /nfs/dbraw/zinc/63/84/93/530638493.db2.gz FQSROZXKRJIUIG-GFCCVEGCSA-N 0 1 387.259 1.638 10 0 GDAEMN NC(=O)[C@H]1COCCN1C(=O)c1n[nH]c(-c2ccccc2)c1Br ZINC000180186041 530759919 /nfs/dbraw/zinc/75/99/19/530759919.db2.gz KKGVDXDPFSAAOL-SNVBAGLBSA-N 0 1 379.214 1.166 10 0 GDAEMN O=S(=O)(CCN1CCCC1)N1CCC[C@H](C2N=NC(=S)N2C2CC2)C1 ZINC000189633238 530918070 /nfs/dbraw/zinc/91/80/70/530918070.db2.gz LUVKXDHUIDYDJN-ZDUSSCGKSA-N 0 1 385.559 1.507 10 0 GDAEMN Cc1ccc(CNS(=O)(=O)CCN2CCCC2)c(-n2cc(Cl)cn2)n1 ZINC000192939167 530976482 /nfs/dbraw/zinc/97/64/82/530976482.db2.gz QIHKODYIZZBLJJ-UHFFFAOYSA-N 0 1 383.905 1.744 10 0 GDAEMN CCCCOC[C@H](O)CN1CCC(NS(=O)(=O)c2cccs2)CC1 ZINC000193365181 530984681 /nfs/dbraw/zinc/98/46/81/530984681.db2.gz RUGJJQTTZLKINR-OAHLLOKOSA-N 0 1 376.544 1.668 10 0 GDAEMN C[C@@H]1CN2CCC[C@H]2CN1S(=O)(=O)c1cc(C(=O)N(C)C)ccc1Cl ZINC000245911527 531061670 /nfs/dbraw/zinc/06/16/70/531061670.db2.gz 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