smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[NH2+]CC/C=C1/c2ccccc2C[C@H](O)c2ccccc21 ZINC000002170229 368448828 /nfs/dbraw/zinc/44/88/28/368448828.db2.gz VAGXZGJKNUNLHK-QMDZLVRISA-N 1 0 279.383 3.317 40 10 in-vitro CGCBRO C[C@H]1C[C@H]2c3cccc4c3c(cn4C)C[C@@H]2[N@H+](C)C1 ZINC000001575222 368418964 /nfs/dbraw/zinc/41/89/64/368418964.db2.gz ADPVUBKUMMKOKD-PJODQICGSA-N 1 0 254.377 3.158 40 10 CGCBRO Cc1ccc(O)c(C[NH+](C)Cc2cc(C)ccc2O)c1 ZINC000001760403 368438032 /nfs/dbraw/zinc/43/80/32/368438032.db2.gz PYTRMEMFWBKJEC-UHFFFAOYSA-N 1 0 271.360 3.347 40 10 CGCBRO C[C@H](CO)Nc1c2ccccc2[nH+]c2ccccc21 ZINC000004093422 368529961 /nfs/dbraw/zinc/52/99/61/368529961.db2.gz DKNBPCHQXZUZBJ-LLVKDONJSA-N 1 0 252.317 3.181 40 10 CGCBRO Cc1ccc(C)n1-c1ccc([C@H]2CCCC[NH2+]2)cn1 ZINC000072216775 392199828 /nfs/dbraw/zinc/19/98/28/392199828.db2.gz NHTLKWVHUDZPPN-OAHLLOKOSA-N 1 0 255.365 3.304 40 10 CGCBRO COCC[NH2+]Cc1cc(C)n(-c2ccccc2Cl)c1C ZINC000223670568 376259470 /nfs/dbraw/zinc/25/94/70/376259470.db2.gz LPFLKZROIUABNI-UHFFFAOYSA-N 1 0 292.810 3.484 40 10 CGCBRO CCC(Cc1cc[n+](C)cc1)=Nc1ccc(C)cn1 ZINC000017429510 368733256 /nfs/dbraw/zinc/73/32/56/368733256.db2.gz UFWKDVVTHHLOAL-UHFFFAOYSA-O 1 0 254.357 3.078 40 10 CGCBRO [NH3+][C@H](c1ccccc1O)c1c(O)ccc2ccccc21 ZINC000032099096 368923659 /nfs/dbraw/zinc/92/36/59/368923659.db2.gz CCYVKXDZAUBYTJ-QGZVFWFLSA-N 1 0 265.312 3.299 40 10 CGCBRO CCOCCC[NH2+]Cc1ccc(N(CC)CC)cc1 ZINC000006869677 170251353 /nfs/dbraw/zinc/25/13/53/170251353.db2.gz UVEQLVZXEGFYIN-UHFFFAOYSA-N 1 0 264.413 3.049 40 10 CGCBRO C[NH+](C)CCN1c2ccccc2Oc2ccccc21 ZINC000001865331 391913539 /nfs/dbraw/zinc/91/35/39/391913539.db2.gz OLAYNBVHKMWMRS-UHFFFAOYSA-N 1 0 254.333 3.492 40 10 CGCBRO C[NH2+][C@@H](Cc1ccc(OC)cc1)c1ccc(N(C)C)cc1 ZINC000001667047 368427938 /nfs/dbraw/zinc/42/79/38/368427938.db2.gz CPZSQNYIRJOJJJ-SFHVURJKSA-N 1 0 284.403 3.264 40 10 CGCBRO CCN1c2cc(F)c(C[NH3+])cc2[C@@H](C)CC1(C)C ZINC000223781077 376262672 /nfs/dbraw/zinc/26/26/72/376262672.db2.gz HWRCYOAJIBDSPW-JTQLQIEISA-N 1 0 250.361 3.397 40 10 CGCBRO Nc1c2cc3c(cc2c[n+]2ccc4ccccc4c12)OCO3 ZINC000001566775 368418866 /nfs/dbraw/zinc/41/88/66/368418866.db2.gz OEIGRUOQEGMXTH-UHFFFAOYSA-N 1 0 289.314 3.043 40 10 CGCBRO Cc1ccc(C)n1-c1ncccc1[C@H]1CCC[N@H+]1C ZINC000072216808 369815037 /nfs/dbraw/zinc/81/50/37/369815037.db2.gz GVQICVZQQROCAL-OAHLLOKOSA-N 1 0 255.365 3.256 40 10 CGCBRO CC[NH2+]Cc1ccc(N2CCCC2)cc1C(F)(F)F ZINC000095093808 276267136 /nfs/dbraw/zinc/26/71/36/276267136.db2.gz CISGBVSQGQUXSJ-UHFFFAOYSA-N 1 0 272.314 3.415 40 10 CGCBRO [NH3+][C@@H](c1ccccc1O)c1c(O)ccc2ccccc21 ZINC000032099095 368924007 /nfs/dbraw/zinc/92/40/07/368924007.db2.gz CCYVKXDZAUBYTJ-KRWDZBQOSA-N 1 0 265.312 3.299 40 10 CGCBRO C[NH2+]Cc1cc2c(cc1OC)N(C)C(C)(C)C=C2C ZINC000223798693 376261950 /nfs/dbraw/zinc/26/19/50/376261950.db2.gz XPGFHFPYIYRXAB-UHFFFAOYSA-N 1 0 260.381 3.046 40 10 CGCBRO Cc1ccc(C)n1-c1ccc([C@@H]2CCCC[NH2+]2)cn1 ZINC000072216774 392200488 /nfs/dbraw/zinc/20/04/88/392200488.db2.gz NHTLKWVHUDZPPN-HNNXBMFYSA-N 1 0 255.365 3.304 40 10 CGCBRO C[NH2+][C@H](Cc1ccccc1)c1ccc(N(C)C)cc1 ZINC000005852505 170147340 /nfs/dbraw/zinc/14/73/40/170147340.db2.gz ZEGHPKUMYWWGAK-QGZVFWFLSA-N 1 0 254.377 3.256 40 10 CGCBRO COc1cccc(C[N@@H+]2CCCC[C@H]2C(C)C)c1O ZINC000093444121 541981428 /nfs/dbraw/zinc/98/14/28/541981428.db2.gz NYXAIVFQBRHYPY-AWEZNQCLSA-N 1 0 263.381 3.411 40 10 CGCBRO COCC[NH2+]Cc1cc(C)n(-c2cccc(C)c2C)c1C ZINC000223666426 376258693 /nfs/dbraw/zinc/25/86/93/376258693.db2.gz GXUVYYXIKVXJGV-UHFFFAOYSA-N 1 0 286.419 3.447 40 10 CGCBRO COc1cccc(C[N@@H+]2CCCC[C@@H]2C(C)C)c1O ZINC000093444122 541981338 /nfs/dbraw/zinc/98/13/38/541981338.db2.gz NYXAIVFQBRHYPY-CQSZACIVSA-N 1 0 263.381 3.411 40 10 CGCBRO C[NH2+]Cc1cc2c(cc1F)N(C)C(C)(C)C[C@@H]2C ZINC000223783355 376262588 /nfs/dbraw/zinc/26/25/88/376262588.db2.gz YADMWPPGDZGNTF-JTQLQIEISA-N 1 0 250.361 3.267 40 10 CGCBRO c1coc(C[NH2+]Cc2ccc(N3CCCC3)cc2)c1 ZINC000007365245 170279305 /nfs/dbraw/zinc/27/93/05/170279305.db2.gz FAGFYEALUHUBAB-UHFFFAOYSA-N 1 0 256.349 3.170 40 10 CGCBRO Cn1ccc([C@H]2CCCCC[N@@H+]2Cc2ccccc2O)n1 ZINC000019291095 294361609 /nfs/dbraw/zinc/36/16/09/294361609.db2.gz YLYYUPBHSHWQHM-MRXNPFEDSA-N 1 0 285.391 3.243 40 10 CGCBRO COc1ccc(O)c(C[NH+]2CC3CCC(CC3)C2)c1 ZINC000001615851 368423348 /nfs/dbraw/zinc/42/33/48/368423348.db2.gz VAMWGLGPDWSEBU-UHFFFAOYSA-N 1 0 261.365 3.023 40 10 CGCBRO COCC[NH2+]Cc1cc(C)n(-c2cccc(C)c2)c1C ZINC000223665888 376258470 /nfs/dbraw/zinc/25/84/70/376258470.db2.gz ZPNNOPPKWMFJEC-UHFFFAOYSA-N 1 0 272.392 3.139 40 10 CGCBRO OC1CCN(c2c3ccccc3[nH+]c3ccccc32)CC1 ZINC000031740120 285246254 /nfs/dbraw/zinc/24/62/54/285246254.db2.gz ROUXDRGKRHPJQI-UHFFFAOYSA-N 1 0 278.355 3.349 40 10 CGCBRO C[NH2+]Cc1cc2c(cc1OC)N(C)C(C)(C)C[C@@H]2C ZINC000223783746 277286688 /nfs/dbraw/zinc/28/66/88/277286688.db2.gz FHNBRZKWZDVSSD-NSHDSACASA-N 1 0 262.397 3.137 40 10 CGCBRO CS/C(=C/c1ccc2ccccc2[n+]1C)N1CCCC1 ZINC000001576514 368419694 /nfs/dbraw/zinc/41/96/94/368419694.db2.gz LOLMLYWTLJPHLF-UHFFFAOYSA-N 1 0 285.436 3.422 40 10 CGCBRO Cc1ccc(C)n1-c1ncccc1[C@@H]1CCC[N@H+]1C ZINC000072216807 369814977 /nfs/dbraw/zinc/81/49/77/369814977.db2.gz GVQICVZQQROCAL-HNNXBMFYSA-N 1 0 255.365 3.256 40 10 CGCBRO COCCC[NH2+]Cc1cc(C)n(-c2ccccc2F)c1C ZINC000223669459 376258841 /nfs/dbraw/zinc/25/88/41/376258841.db2.gz OPNKDRHJHQKBBH-UHFFFAOYSA-N 1 0 290.382 3.359 40 10 CGCBRO N#[N+]CC(=O)CCC(=O)N(c1ccccc1)c1ccccc1 ZINC000005940570 534974621 /nfs/dbraw/zinc/97/46/21/534974621.db2.gz LAYBFXZXWBFUQG-UHFFFAOYSA-N 1 0 293.326 3.001 40 10 CGCBRO Nc1ccc(OC[C@@H]2CCC[N@@H+]2Cc2ccccc2)cc1 ZINC000575422859 377907325 /nfs/dbraw/zinc/90/73/25/377907325.db2.gz JKOOLAQNNYPCPP-KRWDZBQOSA-N 1 0 282.387 3.312 40 10 CGCBRO COCC[NH2+]Cc1cc(C)n(-c2ccc(Cl)cc2)c1C ZINC000223671716 376258429 /nfs/dbraw/zinc/25/84/29/376258429.db2.gz PBQZEWALZQLMFE-UHFFFAOYSA-N 1 0 292.810 3.484 40 10 CGCBRO COCC[NH2+]Cc1cc(C)n(-c2cc(C)ccc2C)c1C ZINC000223667624 376259402 /nfs/dbraw/zinc/25/94/02/376259402.db2.gz JRDIIAJTOHZRAF-UHFFFAOYSA-N 1 0 286.419 3.447 40 10 CGCBRO COCC[NH2+]Cc1cc(C)n(-c2ccc(C)cc2C)c1C ZINC000223667012 376259423 /nfs/dbraw/zinc/25/94/23/376259423.db2.gz RZFZDRATHGOOII-UHFFFAOYSA-N 1 0 286.419 3.447 40 10 CGCBRO Cn1ccc([C@@H]2CCCCC[N@@H+]2Cc2ccccc2O)n1 ZINC000019291093 368748220 /nfs/dbraw/zinc/74/82/20/368748220.db2.gz YLYYUPBHSHWQHM-INIZCTEOSA-N 1 0 285.391 3.243 40 10 CGCBRO CCN1c2cc(F)c(C[NH3+])cc2[C@H](C)CC1(C)C ZINC000260717052 328054613 /nfs/dbraw/zinc/05/46/13/328054613.db2.gz HWRCYOAJIBDSPW-SNVBAGLBSA-N 1 0 250.361 3.397 40 10 CGCBRO CC[NH2+]Cc1cc(C)n(-c2cccc(OC)c2)c1C ZINC000223674166 376259338 /nfs/dbraw/zinc/25/93/38/376259338.db2.gz XFCHAQUFIHIVDN-UHFFFAOYSA-N 1 0 258.365 3.212 40 10 CGCBRO C[n+]1ccc(/C=C/c2ccc(O)c(O)c2)c2ccccc21 ZINC000001713053 169748183 /nfs/dbraw/zinc/74/81/83/169748183.db2.gz LLTNWOJNYPYGTH-UHFFFAOYSA-O 1 0 278.331 3.246 40 10 CGCBRO C[C@@H]1C[C@H]2c3cccc4c3c(cn4C)C[C@@H]2[N@H+](C)C1 ZINC000005141622 368561489 /nfs/dbraw/zinc/56/14/89/368561489.db2.gz ADPVUBKUMMKOKD-WPGHFRTFSA-N 1 0 254.377 3.158 40 10 CGCBRO Cc1ccc(C)n1-c1ncccc1[C@H]1CCCC[NH2+]1 ZINC000072216835 369815456 /nfs/dbraw/zinc/81/54/56/369815456.db2.gz CVUZMDHVGKDLPZ-OAHLLOKOSA-N 1 0 255.365 3.304 40 10 CGCBRO CCN1c2cc(OC)c(C[NH3+])cc2C(C)=CC1(C)C ZINC000223796739 376262858 /nfs/dbraw/zinc/26/28/58/376262858.db2.gz CIWZBBXAOZTBBF-UHFFFAOYSA-N 1 0 260.381 3.176 40 10 CGCBRO Nc1ccc(OC[C@H]2CCC[N@@H+]2Cc2ccccc2)cc1 ZINC000575422862 377907430 /nfs/dbraw/zinc/90/74/30/377907430.db2.gz JKOOLAQNNYPCPP-QGZVFWFLSA-N 1 0 282.387 3.312 40 10 CGCBRO Cc1cc(/C=C/c2cccc[n+]2C)c(C)n1C1CC1 ZINC000005002339 170052936 /nfs/dbraw/zinc/05/29/36/170052936.db2.gz AJTPZBLRJKEWRM-UHFFFAOYSA-N 1 0 253.369 3.435 40 10 CGCBRO CCN1c2cc(OC)c(C[NH2+]C)cc2C(C)=CC1(C)C ZINC000223798774 376262057 /nfs/dbraw/zinc/26/20/57/376262057.db2.gz OJOPSQQRAFQULX-UHFFFAOYSA-N 1 0 274.408 3.436 40 10 CGCBRO CN(C)c1ccc(N=[N+]=c2n(C)c3ccccc3n2C)cc1 ZINC000004797312 276881546 /nfs/dbraw/zinc/88/15/46/276881546.db2.gz NEXBGYDHWUGLQM-UHFFFAOYSA-N 1 0 294.382 3.484 40 10 CGCBRO C[NH2+]CC/C=C1\c2ccccc2C[C@@H](O)c2ccccc21 ZINC000002170224 290639712 /nfs/dbraw/zinc/63/97/12/290639712.db2.gz VAGXZGJKNUNLHK-KZIRBZLESA-N 1 0 279.383 3.317 40 10 endogenous,world CGCBRO CC(C)c1ccc([C@H]2[NH2+]CCc3cc(O)c(O)cc32)cc1 ZINC000003731846 275750295 /nfs/dbraw/zinc/75/02/95/275750295.db2.gz RKEKBYDFKDJQLQ-GOSISDBHSA-N 1 0 283.371 3.456 40 10 CGCBRO Cc1ccc(C)n1-c1ncccc1[C@@H]1CCCC[NH2+]1 ZINC000072216834 369815546 /nfs/dbraw/zinc/81/55/46/369815546.db2.gz CVUZMDHVGKDLPZ-HNNXBMFYSA-N 1 0 255.365 3.304 40 10 CGCBRO CC[C@H](C)[NH2+]Cc1cc(Br)ccc1O ZINC000067799581 369728547 /nfs/dbraw/zinc/72/85/47/369728547.db2.gz BLTROSHJXZEDCH-QMMMGPOBSA-N 1 0 258.159 3.043 40 10 CGCBRO CC1=CC(C)(C)N(C)c2cc(Cl)c(C[NH3+])cc21 ZINC000223795933 275907269 /nfs/dbraw/zinc/90/72/69/275907269.db2.gz GQFLLHUBSOOTDQ-UHFFFAOYSA-N 1 0 250.773 3.430 40 10 CGCBRO COCC[NH2+]Cc1cc(C)n(-c2cccc(Cl)c2)c1C ZINC000223671131 376258336 /nfs/dbraw/zinc/25/83/36/376258336.db2.gz FDMUVABYRIBOOC-UHFFFAOYSA-N 1 0 292.810 3.484 40 10 CGCBRO Cc1ccc(C)n1-c1ccc([C@H]2CCC[N@H+]2C)cn1 ZINC000072216748 392200628 /nfs/dbraw/zinc/20/06/28/392200628.db2.gz QRODJCQWDGYTRE-OAHLLOKOSA-N 1 0 255.365 3.256 40 10 CGCBRO CCN1c2cc(OC)c(C[NH3+])cc2[C@H](C)CC1(C)C ZINC000260725488 328055356 /nfs/dbraw/zinc/05/53/56/328055356.db2.gz WYXPHDPQXFNHKT-LLVKDONJSA-N 1 0 262.397 3.266 40 10 CGCBRO O=[N+]([O-])c1ccc(N[N+](=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000104039967 185885259 /nfs/dbraw/zinc/88/52/59/185885259.db2.gz RMXNMGKOQFNSOV-UHFFFAOYSA-N 1 0 288.219 3.429 40 10 CGCBRO C[NH2+]CC/C=C1/c2ccccc2C[C@@H](O)c2ccccc21 ZINC000002170226 283501617 /nfs/dbraw/zinc/50/16/17/283501617.db2.gz VAGXZGJKNUNLHK-JVCXIRSZSA-N 1 0 279.383 3.317 40 10 in-vitro CGCBRO C[C@H]([NH3+])c1ccc(N2CCN(c3ccccc3)CC2)cc1 ZINC000019872209 368774430 /nfs/dbraw/zinc/77/44/30/368774430.db2.gz HVGZELDDYHTPMQ-HNNXBMFYSA-N 1 0 281.403 3.033 40 10 CGCBRO CC[NH2+]Cc1cc(C)n(-c2ccccc2OC)c1C ZINC000113704552 392385062 /nfs/dbraw/zinc/38/50/62/392385062.db2.gz CMAWRPFCHTXTCO-UHFFFAOYSA-N 1 0 258.365 3.212 40 10 CGCBRO CN(C)c1ccc(/C=C\c2cc[n+]3ccsc3n2)cc1 ZINC000004826086 170024665 /nfs/dbraw/zinc/02/46/65/170024665.db2.gz HQVRXMHSJPDQJO-UHFFFAOYSA-N 1 0 282.392 3.118 40 10 CGCBRO C[NH2+]Cc1cc2c(cc1OC)N(C)C(C)(C)C[C@H]2C ZINC000260716753 328054618 /nfs/dbraw/zinc/05/46/18/328054618.db2.gz FHNBRZKWZDVSSD-LLVKDONJSA-N 1 0 262.397 3.137 40 10 CGCBRO COCC[NH2+]Cc1cc(C)n(-c2ccccc2C)c1C ZINC000223665396 376258496 /nfs/dbraw/zinc/25/84/96/376258496.db2.gz NKKLMBOTDRNYPT-UHFFFAOYSA-N 1 0 272.392 3.139 40 10 CGCBRO C[C@@H]1C[C@@H]2c3cccc4c3c(cn4C)C[C@@H]2[N@H+](C)C1 ZINC000005141613 368561332 /nfs/dbraw/zinc/56/13/32/368561332.db2.gz ADPVUBKUMMKOKD-XFJVYGCCSA-N 1 0 254.377 3.158 40 10 CGCBRO O=C(c1ccccc1)[n+]1ccc(Cc2ccccc2)cc1 ZINC000000352547 368345490 /nfs/dbraw/zinc/34/54/90/368345490.db2.gz YOBLQDJRXBHQDR-UHFFFAOYSA-N 1 0 274.343 3.253 40 10 CGCBRO CN(C)c1ccc(C=Cc2[o+]c3ccccc3n2C)cc1 ZINC000008581432 273820898 /nfs/dbraw/zinc/82/08/98/273820898.db2.gz XYVRPWIWPHMFBP-UHFFFAOYSA-N 1 0 279.363 3.494 40 10 CGCBRO Cc1ccc(C2=N[n+]3c4ccccc4n(C)c3SC2)cc1 ZINC000000338142 368342578 /nfs/dbraw/zinc/34/25/78/368342578.db2.gz CKNKLENNFDMZIR-UHFFFAOYSA-N 1 0 294.403 3.132 40 10 CGCBRO C[NH2+]Cc1cc2c(cc1F)N(C)C(C)(C)C[C@H]2C ZINC000260725556 328055343 /nfs/dbraw/zinc/05/53/43/328055343.db2.gz YADMWPPGDZGNTF-SNVBAGLBSA-N 1 0 250.361 3.267 40 10 CGCBRO C[n+]1ccccc1/C=C/c1ccc(N2CCCC2)cc1 ZINC000004932981 368559353 /nfs/dbraw/zinc/55/93/53/368559353.db2.gz PCABEWNWNNACOZ-UHFFFAOYSA-N 1 0 265.380 3.282 40 10 CGCBRO Cc1cc[n+](C)c(/C=C\c2ccc(N(C)C)cc2)c1 ZINC000004707932 170003209 /nfs/dbraw/zinc/00/32/09/170003209.db2.gz NHOSAWTVRDOQMM-UHFFFAOYSA-N 1 0 253.369 3.056 40 10 CGCBRO C[n+]1ccccc1C=Cc1c[nH]nc1-c1cccs1 ZINC000004906747 170039747 /nfs/dbraw/zinc/03/97/47/170039747.db2.gz QUNMCLWTMVSHGC-UHFFFAOYSA-O 1 0 268.365 3.133 40 10 CGCBRO COCCC[NH2+]Cc1cc(C)n(-c2ccc(F)cc2)c1C ZINC000223670079 376259279 /nfs/dbraw/zinc/25/92/79/376259279.db2.gz YCSXQJMELQNCEF-UHFFFAOYSA-N 1 0 290.382 3.359 40 10 CGCBRO CC[NH2+]Cc1cc(C)n(-c2ccc(OC)cc2)c1C ZINC000113704434 392384631 /nfs/dbraw/zinc/38/46/31/392384631.db2.gz ACBAPMGWWPEBAI-UHFFFAOYSA-N 1 0 258.365 3.212 40 10 CGCBRO CN1CCCc2cc(/C=C/c3cc[n+](C)cc3)ccc21 ZINC000004932932 277087654 /nfs/dbraw/zinc/08/76/54/277087654.db2.gz NVOLTHOEMYHPPD-UHFFFAOYSA-N 1 0 265.380 3.064 40 10 CGCBRO c1ccc2c(c1)[nH+]c1ccccc1c2N1CCOCC1 ZINC000018995992 285525567 /nfs/dbraw/zinc/52/55/67/285525567.db2.gz KHSUXGOZCUNFJC-UHFFFAOYSA-N 1 0 264.328 3.225 40 10 CGCBRO Cc1ccc(C)n1-c1ccc([C@@H]2CCC[N@H+]2C)cn1 ZINC000072216747 392200103 /nfs/dbraw/zinc/20/01/03/392200103.db2.gz QRODJCQWDGYTRE-HNNXBMFYSA-N 1 0 255.365 3.256 40 10 CGCBRO C[C@@H]([NH3+])c1ccc(N2CCN(c3ccccc3)CC2)cc1 ZINC000019872207 368774211 /nfs/dbraw/zinc/77/42/11/368774211.db2.gz HVGZELDDYHTPMQ-OAHLLOKOSA-N 1 0 281.403 3.033 40 10 CGCBRO C[n+]1ccc(/C=C/c2ccc(N3CCCC3)cc2)cc1 ZINC000004932884 368560296 /nfs/dbraw/zinc/56/02/96/368560296.db2.gz VAPIFEJWDAQZSY-UHFFFAOYSA-N 1 0 265.380 3.282 40 10 CGCBRO CC[C@@H](C)[NH2+]Cc1cc(Br)ccc1O ZINC000067799579 369728800 /nfs/dbraw/zinc/72/88/00/369728800.db2.gz BLTROSHJXZEDCH-MRVPVSSYSA-N 1 0 258.159 3.043 40 10 CGCBRO CCN1c2cc(OC)c(C[NH3+])cc2[C@@H](C)CC1(C)C ZINC000223781566 376262823 /nfs/dbraw/zinc/26/28/23/376262823.db2.gz WYXPHDPQXFNHKT-NSHDSACASA-N 1 0 262.397 3.266 40 10 CGCBRO CN1CCCc2cc(/C=C/c3cccc[n+]3C)ccc21 ZINC000004933017 184532432 /nfs/dbraw/zinc/53/24/32/184532432.db2.gz GJYPGBJIVLWBDO-UHFFFAOYSA-N 1 0 265.380 3.064 40 10 CGCBRO C[NH2+]Cc1ccc(N2CCCC2)cc1C(F)(F)F ZINC000095093807 277286673 /nfs/dbraw/zinc/28/66/73/277286673.db2.gz ACYMLLHCRSOIOF-UHFFFAOYSA-N 1 0 258.287 3.025 40 10 CGCBRO CCCC[NH2+]Cc1cc(Br)ccc1O ZINC000067799673 369729320 /nfs/dbraw/zinc/72/93/20/369729320.db2.gz ISONXDFSDSPWBN-UHFFFAOYSA-N 1 0 258.159 3.044 40 10 CGCBRO COCC[NH2+]Cc1cc(C)n(-c2cc(C)cc(C)c2)c1C ZINC000223668822 376258262 /nfs/dbraw/zinc/25/82/62/376258262.db2.gz LSKADCQVGUXRNL-UHFFFAOYSA-N 1 0 286.419 3.447 40 10 CGCBRO COc1ccc2[nH]cc(/C=C/c3cccc(C)[n+]3C)c2c1 ZINC000009137248 170364449 /nfs/dbraw/zinc/36/44/49/170364449.db2.gz XYVGJRRIYDPJLH-UHFFFAOYSA-O 1 0 279.363 3.480 40 10 CGCBRO CC[NH2+]Cc1cc2c(cc1OC)N(C)C(C)(C)C=C2C ZINC000223800793 376262945 /nfs/dbraw/zinc/26/29/45/376262945.db2.gz UACLVWOQRDQUJT-UHFFFAOYSA-N 1 0 274.408 3.436 40 10 CGCBRO Cc1ccc(C)n1-c1cc(N)ccc1[NH+]1CCCC1 ZINC000008701170 301564104 /nfs/dbraw/zinc/56/41/04/301564104.db2.gz DIWPPTNHRMREAC-UHFFFAOYSA-N 1 0 255.365 3.277 40 10 CGCBRO C[NH2+][C@@H](Cc1ccccc1)c1ccc(N(C)C)cc1 ZINC000001667132 368429297 /nfs/dbraw/zinc/42/92/97/368429297.db2.gz ZEGHPKUMYWWGAK-KRWDZBQOSA-N 1 0 254.377 3.256 40 10 CGCBRO Cc1cccc(C[NH+](C)Cc2cccc(C)c2O)c1O ZINC000001681086 368429971 /nfs/dbraw/zinc/42/99/71/368429971.db2.gz RNDJZFKBPQJUFK-UHFFFAOYSA-N 1 0 271.360 3.347 40 10 CGCBRO COCCC[NH2+]Cc1cc(C)n(-c2ccccc2)c1C ZINC000036923327 369039946 /nfs/dbraw/zinc/03/99/46/369039946.db2.gz VXSVIXVKTLZTGQ-UHFFFAOYSA-N 1 0 272.392 3.220 40 10 CGCBRO COCC[NH2+]Cc1cc(C)n(-c2ccc(C)c(C)c2)c1C ZINC000223668233 376259385 /nfs/dbraw/zinc/25/93/85/376259385.db2.gz PMFJFTBBWUCGCB-UHFFFAOYSA-N 1 0 286.419 3.447 40 10 CGCBRO Cc1ccc(-c2ccccc2)n1CC1CC[NH2+]CC1 ZINC000040434190 292030355 /nfs/dbraw/zinc/03/03/55/292030355.db2.gz FVBKPTNHHILUPP-UHFFFAOYSA-N 1 0 254.377 3.463 40 10 CGCBRO CC(C)c1ccc([C@@H]2[NH2+]CCc3cc(O)c(O)cc32)cc1 ZINC000003731845 275747510 /nfs/dbraw/zinc/74/75/10/275747510.db2.gz RKEKBYDFKDJQLQ-SFHVURJKSA-N 1 0 283.371 3.456 40 10 CGCBRO C[NH2+][C@H](Cc1ccc(OC)cc1)c1ccc(N(C)C)cc1 ZINC000005852489 277299213 /nfs/dbraw/zinc/29/92/13/277299213.db2.gz CPZSQNYIRJOJJJ-GOSISDBHSA-N 1 0 284.403 3.264 40 10 CGCBRO C[NH2+]CC/C=C1\c2ccccc2C[C@H](O)c2ccccc21 ZINC000002170227 368448894 /nfs/dbraw/zinc/44/88/94/368448894.db2.gz VAGXZGJKNUNLHK-SKTWIKFTSA-N 1 0 279.383 3.317 40 10 endogenous,world CGCBRO C[C@H]1C[C@@H]2c3cccc4c3c(cn4C)C[C@@H]2[N@H+](C)C1 ZINC000005159306 368561380 /nfs/dbraw/zinc/56/13/80/368561380.db2.gz ADPVUBKUMMKOKD-PEYYIBSZSA-N 1 0 254.377 3.158 40 10 CGCBRO CN(C)c1ccc(C[NH2+]CCc2ccccc2F)cc1 ZINC000034855743 368979325 /nfs/dbraw/zinc/97/93/25/368979325.db2.gz RFIQERAJKZDCKM-UHFFFAOYSA-N 1 0 272.367 3.224 40 10 CGCBRO COCC[NH2+]Cc1cc(C)n(-c2ccc(C)cc2)c1C ZINC000113704339 392384495 /nfs/dbraw/zinc/38/44/95/392384495.db2.gz NUWPXXSVUYFFGJ-UHFFFAOYSA-N 1 0 272.392 3.139 40 10 CGCBRO CCN1CCCc2cc(/C=C/c3cc[n+](C)cc3)ccc21 ZINC000004932928 368560393 /nfs/dbraw/zinc/56/03/93/368560393.db2.gz MKABZOSFARTGPW-UHFFFAOYSA-N 1 0 279.407 3.454 40 10 CGCBRO