smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(C(=O)Cn1nc(C(=O)[O-])c2ccccc2c1=O)[C@@H]1CCS(=O)(=O)C1 ZINC000003284506 570850876 /nfs/dbraw/zinc/85/08/76/570850876.db2.gz RCDCRIUVCPUTIW-SNVBAGLBSA-N -1 0 379.394 -0.260 10 0 GBAERM O=C([O-])c1nn(CC(=O)NCCN2C(=O)CSC2=O)c(=O)c2ccccc21 ZINC000003343993 209426176 /nfs/dbraw/zinc/42/61/76/209426176.db2.gz VOWORQYAFRDCMA-UHFFFAOYSA-N -1 0 390.377 -0.094 10 0 GBAERM [NH3+][C@@H](CCC(=O)N[C@@H](CSCc1ccccc1)C(=O)NCC(=O)[O-])C(=O)[O-] ZINC000003874918 209170372 /nfs/dbraw/zinc/17/03/72/209170372.db2.gz XYJWEQWNNKNSFU-STQMWFEESA-N -1 0 397.453 -0.203 10 0 in-vivo GBAERM O=C([O-])C[C@H]1CCC(=O)[C@@H]1C/C=C\CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000004642926 209232500 /nfs/dbraw/zinc/23/25/00/209232500.db2.gz JFDNMLUPLXZXGV-RKAGECJXSA-N -1 0 388.413 -0.791 10 0 biogenic,in-vitro GBAERM CC[C@]1(c2ccccc2)C(=O)[N-]C(=O)N([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1=O ZINC000005923902 204156842 /nfs/dbraw/zinc/15/68/42/204156842.db2.gz KKRIJCSEOJCKLM-AASLWPEHSA-N -1 0 394.380 -0.947 10 0 in-vitro GBAERM CC[C@@]1(c2ccccc2)C(=O)[N-]C(=O)N([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1=O ZINC000005954824 560203963 /nfs/dbraw/zinc/20/39/63/560203963.db2.gz KKRIJCSEOJCKLM-XCXMYDMUSA-N -1 0 394.380 -0.947 10 0 in-vitro GBAERM CN(C(=O)Cn1nc(C(=O)[O-])c2ccccc2c1=O)[C@H]1CCS(=O)(=O)C1 ZINC000006547167 204182380 /nfs/dbraw/zinc/18/23/80/204182380.db2.gz RCDCRIUVCPUTIW-JTQLQIEISA-N -1 0 379.394 -0.260 10 0 GBAERM Cn1c2ncn(CCn3nc(C(=O)[O-])c4ccccc4c3=O)c2c(=O)n(C)c1=O ZINC000009378182 206784996 /nfs/dbraw/zinc/78/49/96/206784996.db2.gz KELMKKKGJPICBO-UHFFFAOYSA-N -1 0 396.363 -0.458 10 0 GBAERM COc1ccc(NC(C)=O)cc1[N-]S(=O)(=O)c1cn(C)c(=O)n(C)c1=O ZINC000009489600 221083087 /nfs/dbraw/zinc/08/30/87/221083087.db2.gz UHCAIWSLGMDAKT-UHFFFAOYSA-N -1 0 382.398 -0.148 10 0 GBAERM NC(=O)CC[C@H](NC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)C(=O)[O-] ZINC000036625126 207534636 /nfs/dbraw/zinc/53/46/36/207534636.db2.gz CQHMNMAVAWAMEF-ZDUSSCGKSA-N -1 0 399.425 -0.844 10 0 GBAERM O=c1ccc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3ccoc3c(O)c2o1 ZINC000040934178 205075601 /nfs/dbraw/zinc/07/56/01/205075601.db2.gz SZLNHCJQIHSOJX-BZSFSHPFSA-N -1 0 380.305 -0.577 10 0 biogenic GBAERM Cn1cnc(S(=O)(=O)N2CCN(Cc3noc(CCC(=O)[O-])n3)CC2)c1 ZINC000049453244 221999044 /nfs/dbraw/zinc/99/90/44/221999044.db2.gz AYZQYLKLABSFMN-UHFFFAOYSA-N -1 0 384.418 -0.673 10 0 GBAERM O=C([O-])[C@H](Cn1cc(-c2cncnc2)c(=O)[nH]c1=O)NC(=O)c1ccccc1 ZINC000067896044 291097942 /nfs/dbraw/zinc/09/79/42/291097942.db2.gz LPNHNTDCKGJHJJ-AWEZNQCLSA-N -1 0 381.348 -0.123 10 0 GBAERM CC1(C)S[C@H]([C@@H](NC(=O)[C@@H]([NH3+])c2ccc(O)cc2)C(=O)[O-])N[C@H]1C(=O)[O-] ZINC000077271563 205357215 /nfs/dbraw/zinc/35/72/15/205357215.db2.gz LHHKJQFIKHAUIA-SRRSOLGSSA-N -1 0 383.426 -0.144 10 0 in-vitro GBAERM Cc1cc(=O)n(O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)c(C2CCCCC2)c1 ZINC000077285905 205357755 /nfs/dbraw/zinc/35/77/55/205357755.db2.gz RRBPTSPRUYTJLL-RPUYLAQPSA-N -1 0 383.397 -0.475 10 0 GBAERM CCCOC(=O)c1ccccc1C(=O)O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O ZINC000077311476 208039038 /nfs/dbraw/zinc/03/90/38/208039038.db2.gz XRZYBZZNZLUFDV-QLLRCSDMSA-N -1 0 384.337 -0.698 10 0 in-vitro GBAERM O=C([O-])C1=C(CO)CS[C@H]2[C@H](NC(=O)CSc3ccncc3)C(=O)N12 ZINC000082105375 203828940 /nfs/dbraw/zinc/82/89/40/203828940.db2.gz IOFHZPVEQXTSQW-RISCZKNCSA-N -1 0 381.435 -0.095 10 0 endogenous,world GBAERM CN(CCC[C@H](O[C@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O)c1cccnc1)N=O ZINC000095921633 208240708 /nfs/dbraw/zinc/24/07/08/208240708.db2.gz KNPUXTWHFSLCDT-GSTZKUONSA-N -1 0 385.373 -0.575 10 0 GBAERM CN(CCC[C@@H](O[C@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O)c1cccnc1)N=O ZINC000095921634 211283966 /nfs/dbraw/zinc/28/39/66/211283966.db2.gz KNPUXTWHFSLCDT-RHICEVKNSA-N -1 0 385.373 -0.575 10 0 GBAERM CC1(C)O[C@@H]2[C@@H]([C@H](O)C(=O)[O-])O[C@@H](n3cnc4c3nc(Cl)nc4N)[C@@H]2O1 ZINC000095936362 208239666 /nfs/dbraw/zinc/23/96/66/208239666.db2.gz VATLGQSXFCNPIU-XMURUDDGSA-N -1 0 385.764 -0.075 10 0 GBAERM CC1(C)O[C@@H]2[C@@H]([C@@H](O)C(=O)[O-])O[C@@H](n3cnc4c3nc(Cl)nc4N)[C@@H]2O1 ZINC000095936363 222360786 /nfs/dbraw/zinc/36/07/86/222360786.db2.gz VATLGQSXFCNPIU-UYEZSENVSA-N -1 0 385.764 -0.075 10 0 GBAERM CCCNC(=O)[C@@H]1O[C@@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)[O-])[C@@H](C)CC ZINC000145954261 570317050 /nfs/dbraw/zinc/31/70/50/570317050.db2.gz ZEZGJKSEBRELAS-YHQUGGNUSA-N -1 0 383.445 -0.114 10 0 GBAERM NC(=O)[C@H]1COCCN1S(=O)(=O)c1cc(C(=O)[O-])oc1Br ZINC000158793963 530395480 /nfs/dbraw/zinc/39/54/80/530395480.db2.gz VETXBUPCEPCNDD-RXMQYKEDSA-N -1 0 383.176 -0.385 10 0 GBAERM NC(=O)[C@@H]1COCCN1S(=O)(=O)c1cc(C(=O)[O-])oc1Br ZINC000158794125 530395319 /nfs/dbraw/zinc/39/53/19/530395319.db2.gz VETXBUPCEPCNDD-YFKPBYRVSA-N -1 0 383.176 -0.385 10 0 GBAERM CS(=O)(=O)N(CC(=O)[O-])C[C@H]1CN(C(=O)CSC(F)(F)F)CCO1 ZINC000262730239 637413776 /nfs/dbraw/zinc/41/37/76/637413776.db2.gz AULGEJNMZCNPDC-MRVPVSSYSA-N -1 0 394.393 -0.187 10 0 GBAERM CS(=O)(=O)N(CC(=O)[O-])C[C@@H]1CN(C(=O)CSC(F)(F)F)CCO1 ZINC000262730246 637368949 /nfs/dbraw/zinc/36/89/49/637368949.db2.gz AULGEJNMZCNPDC-QMMMGPOBSA-N -1 0 394.393 -0.187 10 0 GBAERM C[C@H](C(=O)N1CCO[C@H](CN(CC(=O)[O-])S(C)(=O)=O)C1)C(F)(F)F ZINC000262989373 530138250 /nfs/dbraw/zinc/13/82/50/530138250.db2.gz VFNXVXSODQSPDV-BDAKNGLRSA-N -1 0 376.353 -0.242 10 0 GBAERM C[C@@H](C(=O)N1CCO[C@@H](CN(CC(=O)[O-])S(C)(=O)=O)C1)C(F)(F)F ZINC000262989374 530137966 /nfs/dbraw/zinc/13/79/66/530137966.db2.gz VFNXVXSODQSPDV-DTWKUNHWSA-N -1 0 376.353 -0.242 10 0 GBAERM C[C@@H](C(=O)N1CCO[C@H](CN(CC(=O)[O-])S(C)(=O)=O)C1)C(F)(F)F ZINC000262989376 530138409 /nfs/dbraw/zinc/13/84/09/530138409.db2.gz VFNXVXSODQSPDV-IUCAKERBSA-N -1 0 376.353 -0.242 10 0 GBAERM C[C@H](C(=O)N1CCO[C@@H](CN(CC(=O)[O-])S(C)(=O)=O)C1)C(F)(F)F ZINC000262989377 530138400 /nfs/dbraw/zinc/13/84/00/530138400.db2.gz VFNXVXSODQSPDV-RKDXNWHRSA-N -1 0 376.353 -0.242 10 0 GBAERM CS(=O)(=O)N(CC(=O)[O-])C[C@H]1CN(C(=O)C(F)(F)C(F)F)CCO1 ZINC000262996344 637415605 /nfs/dbraw/zinc/41/56/05/637415605.db2.gz WHSMIJIVBZLRHM-SSDOTTSWSA-N -1 0 380.316 -0.540 10 0 GBAERM CS(=O)(=O)N(CC(=O)[O-])C[C@@H]1CN(C(=O)C(F)(F)C(F)F)CCO1 ZINC000262996345 637416041 /nfs/dbraw/zinc/41/60/41/637416041.db2.gz WHSMIJIVBZLRHM-ZETCQYMHSA-N -1 0 380.316 -0.540 10 0 GBAERM O=C([O-])[C@@H]1C[C@@H](O)CN1S(=O)(=O)CCCN1C(=O)c2ccccc2C1=O ZINC000275212480 1072256834 /nfs/dbraw/zinc/25/68/34/1072256834.db2.gz CKNCCLVPFRALCL-MFKMUULPSA-N -1 0 382.394 -0.478 10 0 GBAERM CCCNC(=O)[C@@H]1O[C@@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)[O-])[C@H](C)CC ZINC000306147467 528433338 /nfs/dbraw/zinc/43/33/38/528433338.db2.gz ZEZGJKSEBRELAS-HTOAHKCRSA-N -1 0 383.445 -0.114 10 0 GBAERM CCCNC(=O)[C@@H]1O[C@@H]1C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)[O-])[C@H](C)CC ZINC000306147468 528433551 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