smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=c1ccc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3ccoc3c([O-])c2o1 ZINC000040934178 205075603 /nfs/dbraw/zinc/07/56/03/205075603.db2.gz SZLNHCJQIHSOJX-BZSFSHPFSA-N -1 3 380.305 -0.577 10 0 biogenic GBAEHM C[C@@H](CNC(=O)Cn1cc(Br)c(=O)[n-]c1=O)N1CCOCC1 ZINC000047639794 530085246 /nfs/dbraw/zinc/08/52/46/530085246.db2.gz KQZWMHKEYOWMMZ-VIFPVBQESA-N -1 3 375.223 -0.864 10 0 GBAEHM C[C@H](CNC(=O)Cn1cc(Br)c(=O)[n-]c1=O)N1CCOCC1 ZINC000047639796 530085225 /nfs/dbraw/zinc/08/52/25/530085225.db2.gz KQZWMHKEYOWMMZ-SECBINFHSA-N -1 3 375.223 -0.864 10 0 GBAEHM C[C@H](NC(=O)Cn1cc(Br)c(=O)[n-]c1=O)C(=O)N1CCCCC1 ZINC000057220277 530281572 /nfs/dbraw/zinc/28/15/72/530281572.db2.gz HFRNVDKGHZWFIW-VIFPVBQESA-N -1 3 387.234 -0.184 10 0 GBAEHM C[C@@H](NC(=O)Cn1cc(Br)c(=O)[n-]c1=O)C(=O)N1CCCCC1 ZINC000057220278 530281537 /nfs/dbraw/zinc/28/15/37/530281537.db2.gz HFRNVDKGHZWFIW-SECBINFHSA-N -1 3 387.234 -0.184 10 0 GBAEHM CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](C)C(=O)[O-] ZINC000090557109 209238533 /nfs/dbraw/zinc/23/85/33/209238533.db2.gz IPSLOFCNDFUGQC-BJDJZHNGSA-N -1 3 390.506 -0.698 10 0 GBAEHM CCN(CC)C(=O)[C@@H]1C[C@@H](NC(=O)Cc2c[nH]c(=O)[n-]c2=O)CN1C(C)C ZINC000095500456 222334083 /nfs/dbraw/zinc/33/40/83/222334083.db2.gz KWPPVCORKMYKMB-KGLIPLIRSA-N -1 3 379.461 -0.558 10 0 GBAEHM O=C(Cn1cc(Br)c(=O)[n-]c1=O)N1CCC[C@H](n2cncn2)C1 ZINC000109678818 530104689 /nfs/dbraw/zinc/10/46/89/530104689.db2.gz IJYDXDBFGNXLAJ-VIFPVBQESA-N -1 3 383.206 -0.246 10 0 GBAEHM O=C(Cn1cc(Br)c(=O)[n-]c1=O)N1CCC[C@@H](n2cncn2)C1 ZINC000109678821 530104725 /nfs/dbraw/zinc/10/47/25/530104725.db2.gz IJYDXDBFGNXLAJ-SECBINFHSA-N -1 3 383.206 -0.246 10 0 GBAEHM CCc1nc2n(n1)C[C@H](NC(=O)Cn1cc(Br)c(=O)[n-]c1=O)CC2 ZINC000114864637 530346507 /nfs/dbraw/zinc/34/65/07/530346507.db2.gz ZUCDLNSSWOGRHK-MRVPVSSYSA-N -1 3 397.233 -0.416 10 0 GBAEHM CCc1nc2n(n1)C[C@@H](NC(=O)Cn1cc(Br)c(=O)[n-]c1=O)CC2 ZINC000114864639 530346282 /nfs/dbraw/zinc/34/62/82/530346282.db2.gz ZUCDLNSSWOGRHK-QMMMGPOBSA-N -1 3 397.233 -0.416 10 0 GBAEHM O=C(Cn1cc(Br)c(=O)[n-]c1=O)NC[C@@H]1CN(C2CC2)CCO1 ZINC000127265169 530346618 /nfs/dbraw/zinc/34/66/18/530346618.db2.gz MYTKRZWCEGUHHQ-SNVBAGLBSA-N -1 3 387.234 -0.722 10 0 GBAEHM O=C(Cn1cc(Br)c(=O)[n-]c1=O)NC[C@H]1CN(C2CC2)CCO1 ZINC000127265407 530346626 /nfs/dbraw/zinc/34/66/26/530346626.db2.gz MYTKRZWCEGUHHQ-JTQLQIEISA-N -1 3 387.234 -0.722 10 0 GBAEHM O=C(Cn1cc(Br)c(=O)[n-]c1=O)N1CCC[C@H](Cn2cncn2)C1 ZINC000172398581 530328260 /nfs/dbraw/zinc/32/82/60/530328260.db2.gz KZRHFPSIBMXPON-JTQLQIEISA-N -1 3 397.233 -0.171 10 0 GBAEHM O=C(Cn1cc(Br)c(=O)[n-]c1=O)N1CCC[C@@H](Cn2cncn2)C1 ZINC000172398584 530328374 /nfs/dbraw/zinc/32/83/74/530328374.db2.gz KZRHFPSIBMXPON-SNVBAGLBSA-N -1 3 397.233 -0.171 10 0 GBAEHM O=C(Cn1cc(Br)c(=O)[n-]c1=O)N1CC[C@H](N2CCOCC2)C1 ZINC000172766212 530328266 /nfs/dbraw/zinc/32/82/66/530328266.db2.gz ZPHMLPDIPKJSCV-JTQLQIEISA-N -1 3 387.234 -0.768 10 0 GBAEHM O=C(Cn1cc(Br)c(=O)[n-]c1=O)N1CC[C@@H](N2CCOCC2)C1 ZINC000172766218 530328212 /nfs/dbraw/zinc/32/82/12/530328212.db2.gz ZPHMLPDIPKJSCV-SNVBAGLBSA-N -1 3 387.234 -0.768 10 0 GBAEHM O=C(NC[C@@H]1CN2CCN1CC2)c1ccc(F)c(S(=O)(=O)[N-]C2CC2)c1 ZINC000178612314 1073862789 /nfs/dbraw/zinc/86/27/89/1073862789.db2.gz CMXVVPNTUZNJSR-CQSZACIVSA-N -1 3 382.461 -0.004 10 0 GBAEHM O=C(NC[C@H]1CN2CCN1CC2)c1ccc(F)c(S(=O)(=O)[N-]C2CC2)c1 ZINC000178612324 1073862606 /nfs/dbraw/zinc/86/26/06/1073862606.db2.gz CMXVVPNTUZNJSR-AWEZNQCLSA-N -1 3 382.461 -0.004 10 0 GBAEHM Cn1cc([C@@H]2CNCCN2C(=O)Cn2cc(Br)c(=O)[n-]c2=O)cn1 ZINC000181327439 530328717 /nfs/dbraw/zinc/32/87/17/530328717.db2.gz RHEJJCGBMFSBBY-NSHDSACASA-N -1 3 397.233 -0.794 10 0 GBAEHM Cn1cc([C@H]2CNCCN2C(=O)Cn2cc(Br)c(=O)[n-]c2=O)cn1 ZINC000181327458 530328624 /nfs/dbraw/zinc/32/86/24/530328624.db2.gz RHEJJCGBMFSBBY-LLVKDONJSA-N -1 3 397.233 -0.794 10 0 GBAEHM O=C(Cn1cc(Br)c(=O)[n-]c1=O)N1CC(NC(=O)C2CCC2)C1 ZINC000188537859 530145451 /nfs/dbraw/zinc/14/54/51/530145451.db2.gz LVOMNLPTJGXLQX-UHFFFAOYSA-N -1 3 385.218 -0.574 10 0 GBAEHM Cc1cc(N2CCN(C(=O)Cn3cc(Br)c(=O)[n-]c3=O)CC2)n[nH]1 ZINC000189716189 530331615 /nfs/dbraw/zinc/33/16/15/530331615.db2.gz QPQHSYCUVGCPRI-UHFFFAOYSA-N -1 3 397.233 -0.321 10 0 GBAEHM Cn1c(=O)[n-]c(=O)c2cc(S(=O)(=O)NC[C@@H]3CCc4nccn4C3)cnc21 ZINC000275222551 570688606 /nfs/dbraw/zinc/68/86/06/570688606.db2.gz CFMUNEYPZHPNFC-JTQLQIEISA-N -1 3 390.425 -0.229 10 0 GBAEHM Cn1c(=O)[n-]c(=O)c2cc(S(=O)(=O)NC[C@H]3CCc4nccn4C3)cnc21 ZINC000275222555 570688895 /nfs/dbraw/zinc/68/88/95/570688895.db2.gz CFMUNEYPZHPNFC-SNVBAGLBSA-N -1 3 390.425 -0.229 10 0 GBAEHM CN1CC[C@H]2OCCN(C(=O)Cn3cc(Br)c(=O)[n-]c3=O)[C@@H]2C1 ZINC000285798516 530461782 /nfs/dbraw/zinc/46/17/82/530461782.db2.gz NVOWTBLJGONONK-GHMZBOCLSA-N -1 3 387.234 -0.357 10 0 GBAEHM CN1CC[C@@H]2OCCN(C(=O)Cn3cc(Br)c(=O)[n-]c3=O)[C@@H]2C1 ZINC000285798524 530461728 /nfs/dbraw/zinc/46/17/28/530461728.db2.gz NVOWTBLJGONONK-MNOVXSKESA-N -1 3 387.234 -0.357 10 0 GBAEHM CN1CC[C@@H]2OCCN(C(=O)Cn3cc(Br)c(=O)[n-]c3=O)[C@H]2C1 ZINC000285798530 530461972 /nfs/dbraw/zinc/46/19/72/530461972.db2.gz NVOWTBLJGONONK-QWRGUYRKSA-N -1 3 387.234 -0.357 10 0 GBAEHM CN1CC[C@H]2OCCN(C(=O)Cn3cc(Br)c(=O)[n-]c3=O)[C@H]2C1 ZINC000285798538 530461861 /nfs/dbraw/zinc/46/18/61/530461861.db2.gz NVOWTBLJGONONK-WDEREUQCSA-N -1 3 387.234 -0.357 10 0 GBAEHM Cc1noc(C)c1S(=O)(=O)[N-][C@@H](C)C(=O)N1CC[C@H]2OCCN(C)[C@H]2C1 ZINC000328912202 1072210888 /nfs/dbraw/zinc/21/08/88/1072210888.db2.gz OVKDPGCSLSJNLO-FPMFFAJLSA-N -1 3 386.474 -0.110 10 0 GBAEHM Cc1noc(C)c1S(=O)(=O)[N-][C@@H](C)C(=O)N1CC[C@H]2OCCN(C)[C@@H]2C1 ZINC000328912204 1072211073 /nfs/dbraw/zinc/21/10/73/1072211073.db2.gz OVKDPGCSLSJNLO-IACUBPJLSA-N -1 3 386.474 -0.110 10 0 GBAEHM Cc1noc(C)c1S(=O)(=O)[N-][C@@H](C)C(=O)N1CC[C@@H]2OCCN(C)[C@H]2C1 ZINC000328912206 1072210799 /nfs/dbraw/zinc/21/07/99/1072210799.db2.gz OVKDPGCSLSJNLO-UBHSHLNASA-N -1 3 386.474 -0.110 10 0 GBAEHM Cc1noc(C)c1S(=O)(=O)[N-][C@@H](C)C(=O)N1CC[C@@H]2OCCN(C)[C@@H]2C1 ZINC000328912208 1072210775 /nfs/dbraw/zinc/21/07/75/1072210775.db2.gz OVKDPGCSLSJNLO-YUTCNCBUSA-N -1 3 386.474 -0.110 10 0 GBAEHM Cc1noc(C)c1S(=O)(=O)[N-][C@@H](C)C(=O)N1CSC[C@@H]1C(=O)N(C)C ZINC000329276954 530110968 /nfs/dbraw/zinc/11/09/68/530110968.db2.gz KOXBZQOOBUTTIL-GXSJLCMTSA-N -1 3 390.487 -0.052 10 0 GBAEHM Cc1noc(C)c1S(=O)(=O)[N-][C@@H](C)C(=O)N1CSC[C@H]1C(=O)N(C)C ZINC000329276956 530110866 /nfs/dbraw/zinc/11/08/66/530110866.db2.gz KOXBZQOOBUTTIL-ONGXEEELSA-N -1 3 390.487 -0.052 10 0 GBAEHM Cc1noc(C)c1S(=O)(=O)[N-][C@@H](C)C(=O)N1CC[C@@H](N2CCOCC2)C1 ZINC000329721871 1073380573 /nfs/dbraw/zinc/38/05/73/1073380573.db2.gz FCNZQQMCCJBCLQ-GXTWGEPZSA-N -1 3 386.474 -0.109 10 0 GBAEHM Cc1noc(C)c1S(=O)(=O)[N-][C@@H](C)C(=O)N1CC[C@H](N2CCOCC2)C1 ZINC000329721877 1073380476 /nfs/dbraw/zinc/38/04/76/1073380476.db2.gz FCNZQQMCCJBCLQ-JSGCOSHPSA-N -1 3 386.474 -0.109 10 0 GBAEHM O=S(=O)([N-][C@H]1CS(=O)(=O)C[C@@H]1N1CCOCC1)[C@@H]1C[C@@H]2CC[C@H]1C2 ZINC000333143633 530295815 /nfs/dbraw/zinc/29/58/15/530295815.db2.gz JSNSCQFHJBHMBW-CAEXGNQWSA-N -1 3 378.516 -0.408 10 0 GBAEHM O=S(=O)([N-][C@H]1CS(=O)(=O)C[C@H]1N1CCOCC1)[C@H]1C[C@@H]2CC[C@H]1C2 ZINC000333143635 530295586 /nfs/dbraw/zinc/29/55/86/530295586.db2.gz JSNSCQFHJBHMBW-FQKPHLNHSA-N -1 3 378.516 -0.408 10 0 GBAEHM O=S(=O)([N-][C@H]1CS(=O)(=O)C[C@H]1N1CCOCC1)[C@@H]1C[C@@H]2CC[C@H]1C2 ZINC000333143637 530295610 /nfs/dbraw/zinc/29/56/10/530295610.db2.gz JSNSCQFHJBHMBW-GZBLMMOJSA-N -1 3 378.516 -0.408 10 0 GBAEHM O=S(=O)([N-][C@H]1CS(=O)(=O)C[C@@H]1N1CCOCC1)[C@H]1C[C@@H]2CC[C@H]1C2 ZINC000333143638 530295793 /nfs/dbraw/zinc/29/57/93/530295793.db2.gz JSNSCQFHJBHMBW-QTVXIADOSA-N -1 3 378.516 -0.408 10 0 GBAEHM CS(=O)(=O)N[C@@H]1CCCC[C@@H]1[N-]S(=O)(=O)c1cnn2c1OCCC2 ZINC000333152081 530209878 /nfs/dbraw/zinc/20/98/78/530209878.db2.gz KRSJJQYGVJYMSD-MNOVXSKESA-N -1 3 378.476 -0.196 10 0 GBAEHM CS(=O)(=O)N[C@H]1CCCC[C@@H]1[N-]S(=O)(=O)c1cnn2c1OCCC2 ZINC000333152083 530209912 /nfs/dbraw/zinc/20/99/12/530209912.db2.gz KRSJJQYGVJYMSD-QWRGUYRKSA-N -1 3 378.476 -0.196 10 0 GBAEHM CS(=O)(=O)N[C@H]1CCCC[C@H]1[N-]S(=O)(=O)c1cnn2c1OCCC2 ZINC000333152085 530209790 /nfs/dbraw/zinc/20/97/90/530209790.db2.gz KRSJJQYGVJYMSD-WDEREUQCSA-N -1 3 378.476 -0.196 10 0 GBAEHM Cn1c(=O)[n-]c(=O)c2cc(S(=O)(=O)NC[C@H]3CCn4ccnc4C3)cnc21 ZINC000583615505 570800965 /nfs/dbraw/zinc/80/09/65/570800965.db2.gz ZQYTYYFHRZUBFQ-JTQLQIEISA-N -1 3 390.425 -0.229 10 0 GBAEHM Cn1c(=O)[n-]c(=O)c2cc(S(=O)(=O)NC[C@@H]3CCn4ccnc4C3)cnc21 ZINC000583615506 570800999 /nfs/dbraw/zinc/80/09/99/570800999.db2.gz ZQYTYYFHRZUBFQ-SNVBAGLBSA-N -1 3 390.425 -0.229 10 0 GBAEHM