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)OC(=O)N1CC[NH+](CCCc2ccc(N)cc2)CC1 ZINC000107534491 398703350 /nfs/dbraw/zinc/70/33/50/398703350.db2.gz DZRDXPJVARBQIX-UHFFFAOYSA-N 1 0 319.449 2.754 10 10 DFCERO C[NH+]1CCN(c2ccc3c(c2)CN(C(=O)OC(C)(C)C)C3)CC1 ZINC000113703569 398740751 /nfs/dbraw/zinc/74/07/51/398740751.db2.gz QUQJISRIIQCPJT-UHFFFAOYSA-N 1 0 317.433 2.689 10 10 DFCERO CCC(CC)[C@@H](CNC(=O)Cc1ccc(N)cc1)[NH+]1CCCC1 ZINC000164388330 426112706 /nfs/dbraw/zinc/11/27/06/426112706.db2.gz SOGFCESCYWVNRZ-GOSISDBHSA-N 1 0 317.477 2.828 10 10 DFCERO CCCN(CCO)c1ccc([C@H](C)[NH3+])cc1Br ZINC000061696598 184183767 /nfs/dbraw/zinc/18/37/67/184183767.db2.gz GHVUOKSYIIGLMK-JTQLQIEISA-N 1 0 301.228 2.678 10 10 DFCERO Nc1ccc(N2CCC(N3c4ccccc4CNC3=O)CC2)cc1 ZINC000584621858 337374956 /nfs/dbraw/zinc/37/49/56/337374956.db2.gz IXNBYKZJXALIRC-UHFFFAOYSA-N 1 0 322.412 2.967 10 10 DFCERO CCN(CCOC)c1ccc([C@@H](C)[NH3+])cc1Br ZINC000061697039 184183871 /nfs/dbraw/zinc/18/38/71/184183871.db2.gz BDDWTGPEUZCLNW-SNVBAGLBSA-N 1 0 301.228 2.942 10 10 DFCERO Cc1cc(C(=O)N[C@](C)(C[NH3+])C2CC2)c(C)n1-c1ccccc1 ZINC000237778315 524156334 /nfs/dbraw/zinc/15/63/34/524156334.db2.gz FQQQVTPLEJHIAE-LJQANCHMSA-N 1 0 311.429 2.951 10 10 DFCERO CCC[NH2+][C@@H](C)c1ccc(N(C)CCO)c(Br)c1 ZINC000061695948 184183517 /nfs/dbraw/zinc/18/35/17/184183517.db2.gz VCBXKKKSWTYDDN-NSHDSACASA-N 1 0 315.255 2.938 10 10 DFCERO Cc1cc(C(=O)N2C[C@@H](C[NH3+])C[C@@H]2C)c(C)n1-c1ccccc1 ZINC000261626455 337606702 /nfs/dbraw/zinc/60/67/02/337606702.db2.gz CJGXMZOBTHCAKO-XJKSGUPXSA-N 1 0 311.429 2.903 10 10 DFCERO CC(C)(C)OC(=O)NC1CC[NH+](Cc2ccc(N)cc2)CC1 ZINC000034464777 425842472 /nfs/dbraw/zinc/84/24/72/425842472.db2.gz WDXXUJZDWWVICV-UHFFFAOYSA-N 1 0 305.422 2.758 10 10 DFCERO Cc1cc(C(=O)N[C@@H]2CCC[C@@H]2C[NH3+])c(C)n1-c1ccccc1 ZINC000237761350 524129045 /nfs/dbraw/zinc/12/90/45/524129045.db2.gz ZFANYTRCGMWVME-CRAIPNDOSA-N 1 0 311.429 2.951 10 10 DFCERO O=C1[C@H](C[NH+]2CCCCC2)SC(=S)N1c1ccccc1 ZINC000005774364 181282873 /nfs/dbraw/zinc/28/28/73/181282873.db2.gz LVAHLQVLRBROTQ-ZDUSSCGKSA-N 1 0 306.456 2.906 10 10 DFCERO COc1ccc(O)c(C[NH+](C)Cc2cc(OC)ccc2O)c1 ZINC000169560943 398997100 /nfs/dbraw/zinc/99/71/00/398997100.db2.gz XBRRLBAADLKPFF-UHFFFAOYSA-N 1 0 303.358 2.747 10 10 DFCERO CCCN(CCO)c1ccc([C@@H](C)[NH3+])cc1Br ZINC000061696597 184183953 /nfs/dbraw/zinc/18/39/53/184183953.db2.gz GHVUOKSYIIGLMK-SNVBAGLBSA-N 1 0 301.228 2.678 10 10 DFCERO C[NH2+][C@@H](C)c1ccc(N2CCCOCC2)c(Br)c1 ZINC000061919201 184195293 /nfs/dbraw/zinc/19/52/93/184195293.db2.gz YKPLVHYDFWPTPK-NSHDSACASA-N 1 0 313.239 2.956 10 10 DFCERO CCOC(=O)C[C@@H]([NH3+])c1ccc(OCc2ccccc2)cc1O ZINC000575440055 430084576 /nfs/dbraw/zinc/08/45/76/430084576.db2.gz ZZVUVHRVMVHCPY-MRXNPFEDSA-N 1 0 315.369 2.924 10 10 DFCERO CCCC[NH+](CCCC)C[C@@H]1OC(=O)c2cc(O)c(O)c(O)c21 ZINC000005513687 398351764 /nfs/dbraw/zinc/35/17/64/398351764.db2.gz UHXNHWOEFZXDCC-ZDUSSCGKSA-N 1 0 323.389 2.917 10 10 DFCERO Cc1cc(C(=O)N[C@@H]2C[NH2+]CC[C@@H]2C)c(C)n1-c1ccccc1 ZINC000186715375 199996197 /nfs/dbraw/zinc/99/61/97/199996197.db2.gz KNXZTZUNOPGLTI-SCLBCKFNSA-N 1 0 311.429 2.822 10 10 DFCERO C[NH2+][C@@H](C)c1ccc(N(CCO)C(C)C)c(Br)c1 ZINC000061697478 184183744 /nfs/dbraw/zinc/18/37/44/184183744.db2.gz CPYXWVDTSRJZRN-NSHDSACASA-N 1 0 315.255 2.937 10 10 DFCERO C[NH2+][C@H](C)c1ccc(N(CCO)C(C)C)c(Br)c1 ZINC000061697477 184183864 /nfs/dbraw/zinc/18/38/64/184183864.db2.gz CPYXWVDTSRJZRN-LLVKDONJSA-N 1 0 315.255 2.937 10 10 DFCERO Cc1cc(C(=O)N[C@H]2CCC[NH2+][C@H]2C)c(C)n1-c1ccccc1 ZINC000193522450 335049477 /nfs/dbraw/zinc/04/94/77/335049477.db2.gz QKYNIHJZNKCXDO-KSSFIOAISA-N 1 0 311.429 2.964 10 10 DFCERO Cc1cc(C(=O)N2CCC[C@H]2C[NH3+])c(C)n1-c1ccccc1C ZINC000237729455 301098052 /nfs/dbraw/zinc/09/80/52/301098052.db2.gz FIKMBYGEARGPLN-INIZCTEOSA-N 1 0 311.429 2.966 10 10 DFCERO Cc1cc(C(=O)N[C@H]2CCC[C@H]2C[NH3+])c(C)n1-c1ccccc1 ZINC000237776299 524150722 /nfs/dbraw/zinc/15/07/22/524150722.db2.gz ZFANYTRCGMWVME-YJBOKZPZSA-N 1 0 311.429 2.951 10 10 DFCERO Oc1cccc([C@@H]2C[NH2+]CCc3c(Cl)c(O)c(O)cc32)c1 ZINC000026392768 425811782 /nfs/dbraw/zinc/81/17/82/425811782.db2.gz IFUGHZWPGOPLQC-ZDUSSCGKSA-N 1 0 305.761 2.734 10 10 DFCERO C[C@@H]([NH3+])c1ccc(N(C)Cc2cnn(C)c2)c(Br)c1 ZINC000061696898 184183763 /nfs/dbraw/zinc/18/37/63/184183763.db2.gz NLVLTSSDCFEELK-SNVBAGLBSA-N 1 0 323.238 2.839 10 10 DFCERO C[NH2+][C@H](C)c1ccc(N2CCCOCC2)c(Br)c1 ZINC000061919202 184195113 /nfs/dbraw/zinc/19/51/13/184195113.db2.gz YKPLVHYDFWPTPK-LLVKDONJSA-N 1 0 313.239 2.956 10 10 DFCERO COc1ccc(C[N@H+](C)CCOc2ccc(N)cc2)cc1OC ZINC000138944735 398881143 /nfs/dbraw/zinc/88/11/43/398881143.db2.gz AFSZUTLUNQVPJG-UHFFFAOYSA-N 1 0 316.401 2.797 10 10 DFCERO CC[NH2+][C@@H](C)c1ccc(N(C)C[C@@H](C)O)c(Br)c1 ZINC000061698181 184183761 /nfs/dbraw/zinc/18/37/61/184183761.db2.gz XOFURHNMHOXUBR-MNOVXSKESA-N 1 0 315.255 2.937 10 10 DFCERO Cc1ccc(O)c(C[N@@H+]2CCCC[C@@H]2CCN2CCOCC2)c1 ZINC000065373758 184330675 /nfs/dbraw/zinc/33/06/75/184330675.db2.gz KRMHSMAHABACJO-GOSISDBHSA-N 1 0 318.461 2.777 10 10 DFCERO COc1cc2c(cc1O)[C@H](Cc1ccc(O)c(O)c1)[N@H+](C)CC2 ZINC000004096654 425617683 /nfs/dbraw/zinc/61/76/83/425617683.db2.gz DAUPWJBRVZCBQB-AWEZNQCLSA-N 1 0 315.369 2.584 10 10 endogenous,in-man DFCERO Cc1cc(C(=O)N2CC[C@@](C)(C[NH3+])C2)c(C)n1-c1ccccc1 ZINC000261782108 337610336 /nfs/dbraw/zinc/61/03/36/337610336.db2.gz GCLQQLHWNHZSIM-IBGZPJMESA-N 1 0 311.429 2.905 10 10 DFCERO Cc1cc(C(=O)N2CCC(C[NH3+])CC2)c(C)n1-c1ccccc1 ZINC000237677800 526238382 /nfs/dbraw/zinc/23/83/82/526238382.db2.gz GYWSWRBYOCZUHD-UHFFFAOYSA-N 1 0 311.429 2.905 10 10 DFCERO C[C@]1(c2cc(O)ccc2O)[NH2+]C[C@H](c2ccc([N+](=O)[O-])cc2)O1 ZINC000020413726 182215836 /nfs/dbraw/zinc/21/58/36/182215836.db2.gz MTIMBSPMXPTCDT-CVEARBPZSA-N 1 0 316.313 2.540 10 10 DFCERO Cc1ccc(O)c(C[N@@H+]2CCCC[C@H]2CCN2CCOCC2)c1 ZINC000065373759 184330612 /nfs/dbraw/zinc/33/06/12/184330612.db2.gz KRMHSMAHABACJO-SFHVURJKSA-N 1 0 318.461 2.777 10 10 DFCERO CN(C)c1ccc(C[NH2+]C23C[C@H]4C[C@H](CC(O)(C4)C2)C3)cc1 ZINC000018181971 182097270 /nfs/dbraw/zinc/09/72/70/182097270.db2.gz ODKUFRJZYGOROQ-CCZBSFLLSA-N 1 0 300.446 2.926 10 10 DFCERO Cc1cc(C(=O)N[C@H]2CCC[NH2+][C@@H]2C)c(C)n1-c1ccccc1 ZINC000193522427 335049369 /nfs/dbraw/zinc/04/93/69/335049369.db2.gz QKYNIHJZNKCXDO-KDOFPFPSSA-N 1 0 311.429 2.964 10 10 DFCERO CC[NH2+][C@H](C)c1ccc(N(C)C[C@@H](C)O)c(Br)c1 ZINC000061698182 184183997 /nfs/dbraw/zinc/18/39/97/184183997.db2.gz XOFURHNMHOXUBR-GHMZBOCLSA-N 1 0 315.255 2.937 10 10 DFCERO C[C@@]1(c2cc(O)ccc2O)[NH2+]C[C@H](c2ccc([N+](=O)[O-])cc2)O1 ZINC000020413723 182215944 /nfs/dbraw/zinc/21/59/44/182215944.db2.gz MTIMBSPMXPTCDT-HZPDHXFCSA-N 1 0 316.313 2.540 10 10 DFCERO Oc1ccc2cc(Br)ccc2c1CN1CC[NH2+]CC1 ZINC000258990567 427336209 /nfs/dbraw/zinc/33/62/09/427336209.db2.gz XWMJAGGXCUGJME-UHFFFAOYSA-N 1 0 321.218 2.713 10 10 DFCERO CCC[NH2+][C@H](C)c1ccc(N(C)CCO)c(Br)c1 ZINC000061695949 184183334 /nfs/dbraw/zinc/18/33/34/184183334.db2.gz VCBXKKKSWTYDDN-LLVKDONJSA-N 1 0 315.255 2.938 10 10 DFCERO Cc1cc(C(=O)N[C@@H]2CCC[NH2+][C@@H]2C)c(C)n1-c1ccccc1 ZINC000193522415 335049347 /nfs/dbraw/zinc/04/93/47/335049347.db2.gz QKYNIHJZNKCXDO-RDTXWAMCSA-N 1 0 311.429 2.964 10 10 DFCERO COc1ccc(CN2CC[NH+](Cc3ccc(N)cc3)CC2)cc1 ZINC000071973180 426006116 /nfs/dbraw/zinc/00/61/16/426006116.db2.gz JWUZFFJGHVZPMI-UHFFFAOYSA-N 1 0 311.429 2.595 10 10 DFCERO O=C1[C@@H](C[NH+]2CCCCC2)SC(=S)N1c1ccccc1 ZINC000005774411 181282948 /nfs/dbraw/zinc/28/29/48/181282948.db2.gz LVAHLQVLRBROTQ-CYBMUJFWSA-N 1 0 306.456 2.906 10 10 DFCERO Cc1cc(C(=O)N[C@@H]2CCC[NH2+][C@H]2C)c(C)n1-c1ccccc1 ZINC000193522442 335049324 /nfs/dbraw/zinc/04/93/24/335049324.db2.gz QKYNIHJZNKCXDO-KBXCAEBGSA-N 1 0 311.429 2.964 10 10 DFCERO CCCC[NH+](CCCC)C[C@H]1OC(=O)c2cc(O)c(O)c(O)c21 ZINC000005513677 398351450 /nfs/dbraw/zinc/35/14/50/398351450.db2.gz UHXNHWOEFZXDCC-CYBMUJFWSA-N 1 0 323.389 2.917 10 10 DFCERO Cc1cc(C(=O)N2C[C@@H](C[NH3+])C[C@H]2C)c(C)n1-c1ccccc1 ZINC000261626454 337606705 /nfs/dbraw/zinc/60/67/05/337606705.db2.gz CJGXMZOBTHCAKO-CZUORRHYSA-N 1 0 311.429 2.903 10 10 DFCERO CC(C)[N@@H+](Cc1ccccc1)C[C@H](O)COc1ccc(N)cc1 ZINC000077904201 398929908 /nfs/dbraw/zinc/92/99/08/398929908.db2.gz ZMECIPQUKLFIAJ-SFHVURJKSA-N 1 0 314.429 2.919 10 10 DFCERO COc1ccc(N2CC[NH+]([C@H]3COc4ccccc4C3)CC2)cc1 ZINC000033885815 425842268 /nfs/dbraw/zinc/84/22/68/425842268.db2.gz VMPHADROCGUHCO-GOSISDBHSA-N 1 0 324.424 2.821 10 10 DFCERO CCOC(=O)C[C@H]([NH3+])c1ccc(OCc2ccccc2)cc1O ZINC000575440107 430084411 /nfs/dbraw/zinc/08/44/11/430084411.db2.gz ZZVUVHRVMVHCPY-INIZCTEOSA-N 1 0 315.369 2.924 10 10 DFCERO CC(C)[N@@H+](Cc1ccccc1)C[C@@H](O)COc1ccc(N)cc1 ZINC000077904204 398929871 /nfs/dbraw/zinc/92/98/71/398929871.db2.gz ZMECIPQUKLFIAJ-GOSISDBHSA-N 1 0 314.429 2.919 10 10 DFCERO COc1ccc(N2CC[NH+]([C@@H]3COc4ccccc4C3)CC2)cc1 ZINC000033885816 134688766 /nfs/dbraw/zinc/68/87/66/134688766.db2.gz VMPHADROCGUHCO-SFHVURJKSA-N 1 0 324.424 2.821 10 10 DFCERO CCC(CC)[C@H](CNC(=O)Cc1ccc(N)cc1)[NH+]1CCCC1 ZINC000164388442 426112647 /nfs/dbraw/zinc/11/26/47/426112647.db2.gz SOGFCESCYWVNRZ-SFHVURJKSA-N 1 0 317.477 2.828 10 10 DFCERO COCCC[NH2+]Cc1cc(-c2cccc(OC)n2)ccc1O ZINC000012152419 425720112 /nfs/dbraw/zinc/72/01/12/425720112.db2.gz ZNKKVFGOSLYJJH-UHFFFAOYSA-N 1 0 302.374 2.589 10 10 DFCERO COc1ccc(C[N@H+](C)CCc2ccc(N)cc2)cc1OC ZINC000038880870 398558275 /nfs/dbraw/zinc/55/82/75/398558275.db2.gz VEIZXVORFNYOEM-UHFFFAOYSA-N 1 0 300.402 2.961 10 10 DFCERO Oc1cccc([C@H]2C[NH2+]CCc3c(Cl)c(O)c(O)cc32)c1 ZINC000026392772 425811924 /nfs/dbraw/zinc/81/19/24/425811924.db2.gz IFUGHZWPGOPLQC-CYBMUJFWSA-N 1 0 305.761 2.734 10 10 DFCERO C[C@H]([NH3+])c1ccc(N(C)Cc2cnn(C)c2)c(Br)c1 ZINC000061696897 184183956 /nfs/dbraw/zinc/18/39/56/184183956.db2.gz NLVLTSSDCFEELK-JTQLQIEISA-N 1 0 323.238 2.839 10 10 DFCERO CC(C)(C)[NH2+]CCC[C@@H](c1ccc(O)c(O)c1)N1CCOCC1 ZINC000090714020 185311002 /nfs/dbraw/zinc/31/10/02/185311002.db2.gz AWVUTCZFMQJLCY-HNNXBMFYSA-N 1 0 322.449 2.639 10 10 DFCERO C[C@]1(c2cc(O)ccc2O)[NH2+]C[C@@H](c2ccc([N+](=O)[O-])cc2)O1 ZINC000020413721 182215902 /nfs/dbraw/zinc/21/59/02/182215902.db2.gz MTIMBSPMXPTCDT-HOTGVXAUSA-N 1 0 316.313 2.540 10 10 DFCERO COc1ccc(C[NH2+]Cc2cccnc2)cc1Cn1ccnc1 ZINC000009740641 425693793 /nfs/dbraw/zinc/69/37/93/425693793.db2.gz USGNJOIWSWBUKZ-UHFFFAOYSA-N 1 0 308.385 2.625 10 10 DFCERO C[C@@]1(c2cc(O)ccc2O)[NH2+]C[C@@H](c2ccc([N+](=O)[O-])cc2)O1 ZINC000020413718 182215843 /nfs/dbraw/zinc/21/58/43/182215843.db2.gz MTIMBSPMXPTCDT-JKSUJKDBSA-N 1 0 316.313 2.540 10 10 DFCERO