smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CSc1ccc(C[N@@H+](C)Cc2cc(C)c(C)cc2O)cc1 ZINC000022339998 182319313 /nfs/dbraw/zinc/31/93/13/182319313.db2.gz COOODEIKOOGGCE-UHFFFAOYSA-N 1 1 301.455 4.363 50 10 DICAMO CN(C)c1ccc(C[N@@H+](C)Cc2c(O)ccc3ccccc32)cc1 ZINC000007779146 563919143 /nfs/dbraw/zinc/91/91/43/563919143.db2.gz LPDUKSYCCGDWFD-UHFFFAOYSA-N 1 1 320.436 4.243 50 10 DICAMO Oc1ccc2ccccc2c1C[N@H+]1CCC[C@H](C(F)(F)F)C1 ZINC000006639783 181364048 /nfs/dbraw/zinc/36/40/48/181364048.db2.gz RCPBAZFNODVCKC-ZDUSSCGKSA-N 1 1 309.331 4.320 50 10 DICAMO CCCn1c[nH+]c2cc(NCc3ccc(OCC)cc3)ccc21 ZINC000001062800 563276335 /nfs/dbraw/zinc/27/63/35/563276335.db2.gz SAWDGIUGPUDWIF-UHFFFAOYSA-N 1 1 309.413 4.457 50 10 DICAMO Oc1ccc2ccncc2c1C[N@H+]1CCC[C@H]1c1cccs1 ZINC000014246969 563399601 /nfs/dbraw/zinc/39/96/01/563399601.db2.gz WPUVUXRLHWWNLK-INIZCTEOSA-N 1 1 310.422 4.339 50 10 DICAMO C[N@@H+](Cc1ccc(F)cc1F)Cc1c(O)ccc2ccccc21 ZINC000024617120 182385488 /nfs/dbraw/zinc/38/54/88/182385488.db2.gz JURDNSVFSCSTPL-UHFFFAOYSA-N 1 1 313.347 4.456 50 10 DICAMO Oc1ccc2ccncc2c1C[N@H+]1CCC[C@H]1c1ccccc1 ZINC000014182759 563397884 /nfs/dbraw/zinc/39/78/84/563397884.db2.gz HISFUCNELRQKCM-IBGZPJMESA-N 1 1 304.393 4.278 50 10 DICAMO Oc1ccccc1C[N@H+]1CCCn2cccc2[C@@H]1c1ccccc1 ZINC000036347942 563895390 /nfs/dbraw/zinc/89/53/90/563895390.db2.gz PSLVDRAHPFJZHY-NRFANRHFSA-N 1 1 318.420 4.189 50 10 DICAMO Oc1ccccc1C[N@@H+](Cc1cscn1)C1CCCCC1 ZINC000095410474 185357246 /nfs/dbraw/zinc/35/72/46/185357246.db2.gz WKZJOTROYXYEHX-UHFFFAOYSA-N 1 1 302.443 4.184 50 10 DICAMO Oc1ccc(Cl)cc1C[N@H+]1CCCC[C@H]1c1cccnc1 ZINC000022023313 182304777 /nfs/dbraw/zinc/30/47/77/182304777.db2.gz XZYIJNAXHLYJLR-INIZCTEOSA-N 1 1 302.805 4.168 50 10 DICAMO Oc1ccc(CC[C@@H]2CCCC[N@H+]2Cc2ccccc2O)cc1 ZINC000055228583 563473092 /nfs/dbraw/zinc/47/30/92/563473092.db2.gz XHUBUHKMTCJZBU-SFHVURJKSA-N 1 1 311.425 4.085 50 10 DICAMO C[N@@H+](Cc1ccc(Cl)cc1)Cc1cc2c(cc1O)CCC2 ZINC000008394415 563948412 /nfs/dbraw/zinc/94/84/12/563948412.db2.gz PIEKWIDAWGLVRR-UHFFFAOYSA-N 1 1 301.817 4.166 50 10 DICAMO Oc1c(C[N@@H+]2CCc3ccccc3C2)cc(Cl)c2cccnc12 ZINC000019790442 182149011 /nfs/dbraw/zinc/14/90/11/182149011.db2.gz GINDUKKWVPOXHU-UHFFFAOYSA-N 1 1 324.811 4.152 50 10 aggregator DICAMO Oc1c(C[N@H+]2CCc3ccccc3C2)cc(Cl)c2cccnc12 ZINC000019790442 182149012 /nfs/dbraw/zinc/14/90/12/182149012.db2.gz GINDUKKWVPOXHU-UHFFFAOYSA-N 1 1 324.811 4.152 50 10 aggregator DICAMO Oc1ccc2ccncc2c1C[N@H+]1CCC[C@@H]1c1ccccc1 ZINC000014182758 563397864 /nfs/dbraw/zinc/39/78/64/563397864.db2.gz HISFUCNELRQKCM-LJQANCHMSA-N 1 1 304.393 4.278 50 10 DICAMO Oc1ccc(CC[C@H]2CCCC[N@H+]2Cc2ccccc2O)cc1 ZINC000055228579 563472962 /nfs/dbraw/zinc/47/29/62/563472962.db2.gz XHUBUHKMTCJZBU-GOSISDBHSA-N 1 1 311.425 4.085 50 10 DICAMO CN(C)c1ccc(CNc2ccc3c(c2)[nH+]cn3C(C)(C)C)cc1 ZINC000000249579 563582534 /nfs/dbraw/zinc/58/25/34/563582534.db2.gz CPIPUGKYUMUGFT-UHFFFAOYSA-N 1 1 322.456 4.469 50 10 DICAMO COc1cccc(C[N@@H+](C)Cc2c(O)ccc3ccccc32)c1 ZINC000003378542 181013583 /nfs/dbraw/zinc/01/35/83/181013583.db2.gz RSHAOMLRIJFHIU-UHFFFAOYSA-N 1 1 307.393 4.186 50 10 DICAMO CCc1onc(C)c1[C@H]1CCC[N@H+]1Cc1cc(Cl)ccc1O ZINC000021720828 182285992 /nfs/dbraw/zinc/28/59/92/182285992.db2.gz GHXKTOQDWIXLIG-CQSZACIVSA-N 1 1 320.820 4.242 50 10 DICAMO COc1ccc([C@@H]2CC[N@@H+](Cc3cc(C)c(C)cc3O)C2)cc1 ZINC000072061249 563418531 /nfs/dbraw/zinc/41/85/31/563418531.db2.gz FZMGYLLFBSYFPT-QGZVFWFLSA-N 1 1 311.425 4.007 50 10 DICAMO CSc1ccc(C[N@@H+](C)Cc2ccc(N(C)C)cc2)s1 ZINC000225513259 563757467 /nfs/dbraw/zinc/75/74/67/563757467.db2.gz STCVELPNGMOHTM-UHFFFAOYSA-N 1 1 306.500 4.168 50 10 DICAMO C[N@@H+](Cc1ccc(Cl)s1)Cc1cc2c(cc1O)CCC2 ZINC000008395198 563948381 /nfs/dbraw/zinc/94/83/81/563948381.db2.gz FDAVRSPXQJPAEB-UHFFFAOYSA-N 1 1 307.846 4.228 50 10 DICAMO Cc1cc(O)c(C[N@@H+](C)Cc2nc3ccccc3s2)cc1C ZINC000016847623 182061754 /nfs/dbraw/zinc/06/17/54/182061754.db2.gz PHSWGOXVLAJJGI-UHFFFAOYSA-N 1 1 312.438 4.251 50 10 DICAMO CC[C@@H](c1ccccc1)[N@H+]1CCCN(c2ccc(OC)cc2)CC1 ZINC000084734672 563830815 /nfs/dbraw/zinc/83/08/15/563830815.db2.gz BVLBWHJVOPYFPB-NRFANRHFSA-N 1 1 324.468 4.359 50 10 DICAMO CCN(CC)c1ccc(CNc2ccc3c(c2)[nH+]cn3C)cc1 ZINC000000423339 1039945947 /nfs/dbraw/zinc/94/59/47/1039945947.db2.gz QSBGKVSUQPMRSX-UHFFFAOYSA-N 1 1 308.429 4.032 50 10 DICAMO Cc1cc(C(=O)C[NH+]2CCCCC2)c(C)n1-c1ccc(C)cc1 ZINC000003893034 181052856 /nfs/dbraw/zinc/05/28/56/181052856.db2.gz MBPROHMRLWZAEI-UHFFFAOYSA-N 1 1 310.441 4.071 50 10 DICAMO CCCCn1c[nH+]c2cc(NCc3ccccc3OC)ccc21 ZINC000006703919 181375106 /nfs/dbraw/zinc/37/51/06/181375106.db2.gz NJUGVNGDKWEUGI-UHFFFAOYSA-N 1 1 309.413 4.457 50 10 DICAMO C[N@@H+](Cc1ccc2ccccc2n1)Cc1cc(Cl)ccc1O ZINC000065380871 184332045 /nfs/dbraw/zinc/33/20/45/184332045.db2.gz IBZSYKMVCKVSKM-UHFFFAOYSA-N 1 1 312.800 4.226 50 10 DICAMO CC(C)c1cc([C@@H]2CCC[N@H+]2Cc2cc(Cl)ccc2O)on1 ZINC000035511283 563452722 /nfs/dbraw/zinc/45/27/22/563452722.db2.gz JDFKSLLVVPLXOK-HNNXBMFYSA-N 1 1 320.820 4.494 50 10 DICAMO Cc1cc(C(=O)Cn2c[nH+]c(C)c2C)c(C)n1-c1ccccc1C ZINC000089697016 192844734 /nfs/dbraw/zinc/84/47/34/192844734.db2.gz MGHRPJHWUQRYPW-UHFFFAOYSA-N 1 1 321.424 4.099 50 10 DICAMO CC[NH+](CC)Cc1c2c(C(=O)c3ccccc3)coc2ccc1O ZINC000000227249 563231513 /nfs/dbraw/zinc/23/15/13/563231513.db2.gz CMIITKOEUHPGGC-UHFFFAOYSA-N 1 1 323.392 4.211 50 10 DICAMO Oc1ccc2ccncc2c1C[N@@H+](Cc1ccccc1F)C1CC1 ZINC000014200375 563397914 /nfs/dbraw/zinc/39/79/14/563397914.db2.gz LRULBJGCZIDYDW-UHFFFAOYSA-N 1 1 322.383 4.244 50 10 DICAMO CC[C@H](c1ccccc1)[N@H+]1CCCN(c2ccc(OC)cc2)CC1 ZINC000084734675 563830633 /nfs/dbraw/zinc/83/06/33/563830633.db2.gz BVLBWHJVOPYFPB-OAQYLSRUSA-N 1 1 324.468 4.359 50 10 DICAMO C[N@H+](Cc1cc2c(cc1O)CCC2)Cc1c(F)cccc1Cl ZINC000036392004 563897944 /nfs/dbraw/zinc/89/79/44/563897944.db2.gz HDOWUCNBLABORO-UHFFFAOYSA-N 1 1 319.807 4.305 50 10 DICAMO C[N@@H+](Cc1cc2c(cc1O)CCC2)Cc1c(F)cccc1Cl ZINC000036392004 563897945 /nfs/dbraw/zinc/89/79/45/563897945.db2.gz HDOWUCNBLABORO-UHFFFAOYSA-N 1 1 319.807 4.305 50 10 DICAMO COc1ccc(C[NH2+][C@H](c2ccccc2)c2ccccn2)cc1C ZINC000029656412 563435330 /nfs/dbraw/zinc/43/53/30/563435330.db2.gz QYPWFWRWRRCIIO-OAQYLSRUSA-N 1 1 318.420 4.278 50 10 DICAMO Cc1oc2ccc(O)c(C[NH+](C)C)c2c1C(=O)c1ccc(C)cc1 ZINC000005600145 563625007 /nfs/dbraw/zinc/62/50/07/563625007.db2.gz PAYSQLDYVWMTHU-UHFFFAOYSA-N 1 1 323.392 4.048 50 10 DICAMO Oc1ccc2ccccc2c1C[N@@H+](Cc1ccncc1)C1CC1 ZINC000007317792 563905053 /nfs/dbraw/zinc/90/50/53/563905053.db2.gz YAWCMPRKRGEXLL-UHFFFAOYSA-N 1 1 304.393 4.105 50 10 DICAMO Cc1cc(O)c(C[N@@H+](C)Cc2c(F)cccc2Cl)cc1C ZINC000007100381 1048833193 /nfs/dbraw/zinc/83/31/93/1048833193.db2.gz UETSCAAAFLFGPW-UHFFFAOYSA-N 1 1 307.796 4.434 50 10 DICAMO Cc1cc(O)c(C[N@H+](C)Cc2c(F)cccc2Cl)cc1C ZINC000007100381 1048833213 /nfs/dbraw/zinc/83/32/13/1048833213.db2.gz UETSCAAAFLFGPW-UHFFFAOYSA-N 1 1 307.796 4.434 50 10 DICAMO COc1ccccc1CNc1ccc2c(c1)[nH+]cn2C(C)(C)C ZINC000003907432 181055584 /nfs/dbraw/zinc/05/55/84/181055584.db2.gz WLHZOLUKKDUQPT-UHFFFAOYSA-N 1 1 309.413 4.412 50 10 DICAMO CCCn1c[nH+]c2cc(NCc3ccccc3OCC)ccc21 ZINC000003907433 181056128 /nfs/dbraw/zinc/05/61/28/181056128.db2.gz XKGPWGBMGWAZRZ-UHFFFAOYSA-N 1 1 309.413 4.457 50 10 DICAMO Oc1cc2c(cc1C[N@@H+]1CC=C(c3ccccc3)CC1)CCC2 ZINC000006209111 181319543 /nfs/dbraw/zinc/31/95/43/181319543.db2.gz YNCVUPVFWSWRRZ-UHFFFAOYSA-N 1 1 305.421 4.170 50 10 DICAMO COc1ccccc1C[N@@H+](C)Cc1c(O)ccc2ccccc21 ZINC000006787772 181388845 /nfs/dbraw/zinc/38/88/45/181388845.db2.gz XUJSYYIYFLMVSE-UHFFFAOYSA-N 1 1 307.393 4.186 50 10 DICAMO COc1cccc(C[N@@H+](C)CCCSc2ccccc2)c1O ZINC000055090458 563471073 /nfs/dbraw/zinc/47/10/73/563471073.db2.gz SFTGQHAGKSTZCW-UHFFFAOYSA-N 1 1 317.454 4.015 50 10 DICAMO Cc1cc(C(=O)C[NH+]2CCC(C)CC2)c(C)n1-c1ccc(C)cc1 ZINC000000090258 563528284 /nfs/dbraw/zinc/52/82/84/563528284.db2.gz LWWTYDBLCYDFNH-UHFFFAOYSA-N 1 1 324.468 4.317 50 10 DICAMO COc1ccc(CNc2ccc3c(c2)[nH+]cn3C(C)(C)C)cc1 ZINC000000423333 563611930 /nfs/dbraw/zinc/61/19/30/563611930.db2.gz MYPAWYTUBJTERA-UHFFFAOYSA-N 1 1 309.413 4.412 50 10 DICAMO COc1ccc2ccc(O)c(C[N@@H+](C)Cc3ccccc3)c2c1 ZINC000006208977 181319985 /nfs/dbraw/zinc/31/99/85/181319985.db2.gz LXJSJWPXQPQLNM-UHFFFAOYSA-N 1 1 307.393 4.186 50 10 DICAMO CC(C)c1cc([C@H]2CCC[N@H+]2Cc2ccc(N(C)C)cc2)on1 ZINC000064667065 184302060 /nfs/dbraw/zinc/30/20/60/184302060.db2.gz GVUSTLZYIPPAAZ-GOSISDBHSA-N 1 1 313.445 4.201 50 10 DICAMO COc1ccc(C[NH2+][C@@H](c2ccccc2)c2ccccn2)cc1C ZINC000029656411 563435532 /nfs/dbraw/zinc/43/55/32/563435532.db2.gz QYPWFWRWRRCIIO-NRFANRHFSA-N 1 1 318.420 4.278 50 10 DICAMO C[N@@H+](Cc1nc2ccccc2s1)Cc1cc2c(cc1O)CCC2 ZINC000012861784 563845474 /nfs/dbraw/zinc/84/54/74/563845474.db2.gz WIKUHLCGYZVXST-UHFFFAOYSA-N 1 1 324.449 4.123 50 10 DICAMO CCCCn1c[nH+]c2cc(NCc3cccc(OC)c3)ccc21 ZINC000003907436 181056133 /nfs/dbraw/zinc/05/61/33/181056133.db2.gz ZLIPGXSAUUPAOZ-UHFFFAOYSA-N 1 1 309.413 4.457 50 10 DICAMO CC[N@@H+](Cc1ccccc1)Cc1cc(Br)ccc1O ZINC000000218163 1047310836 /nfs/dbraw/zinc/31/08/36/1047310836.db2.gz CAULJXKQLXXXFD-UHFFFAOYSA-N 1 1 320.230 4.177 50 10 DICAMO Oc1ccc2ccccc2c1C[N@H+]1CCC[C@@H](C(F)(F)F)C1 ZINC000006639789 181364012 /nfs/dbraw/zinc/36/40/12/181364012.db2.gz RCPBAZFNODVCKC-CYBMUJFWSA-N 1 1 309.331 4.320 50 10 DICAMO Oc1ccc(Cl)cc1C[N@H+]1CCCC[C@@H]1c1cccnc1 ZINC000022023312 182304758 /nfs/dbraw/zinc/30/47/58/182304758.db2.gz XZYIJNAXHLYJLR-MRXNPFEDSA-N 1 1 302.805 4.168 50 10 DICAMO CC(C)c1cc([C@@H]2CCC[N@H+]2Cc2ccc(N(C)C)cc2)on1 ZINC000064667062 184302402 /nfs/dbraw/zinc/30/24/02/184302402.db2.gz GVUSTLZYIPPAAZ-SFHVURJKSA-N 1 1 313.445 4.201 50 10 DICAMO C[N@@H+](Cc1cccc(Cl)c1)Cc1cc2c(cc1O)CCC2 ZINC000007981106 563344622 /nfs/dbraw/zinc/34/46/22/563344622.db2.gz FRTFZOPHNWPFTJ-UHFFFAOYSA-N 1 1 301.817 4.166 50 10 DICAMO COc1ccc([C@H]2CC[N@@H+](Cc3cc(C)c(C)cc3O)C2)cc1 ZINC000072061248 563418426 /nfs/dbraw/zinc/41/84/26/563418426.db2.gz FZMGYLLFBSYFPT-KRWDZBQOSA-N 1 1 311.425 4.007 50 10 DICAMO CN(C)c1ccc(C[N@@H+]2CC=C(c3ccc(F)cc3)CC2)cc1 ZINC000000277273 1047317479 /nfs/dbraw/zinc/31/74/79/1047317479.db2.gz HABUIDXNHNAISV-UHFFFAOYSA-N 1 1 310.416 4.181 50 10 DICAMO CCc1onc(C)c1[C@@H]1CCC[N@H+]1Cc1cc(Cl)ccc1O ZINC000021720826 182285872 /nfs/dbraw/zinc/28/58/72/182285872.db2.gz GHXKTOQDWIXLIG-AWEZNQCLSA-N 1 1 320.820 4.242 50 10 DICAMO CC(C)c1cc([C@H]2CCC[N@H+]2Cc2cc(Cl)ccc2O)on1 ZINC000035511284 563452538 /nfs/dbraw/zinc/45/25/38/563452538.db2.gz JDFKSLLVVPLXOK-OAHLLOKOSA-N 1 1 320.820 4.494 50 10 DICAMO Oc1ccccc1C[N@H+]1CCCn2cccc2[C@H]1c1ccccc1 ZINC000036347941 563895418 /nfs/dbraw/zinc/89/54/18/563895418.db2.gz PSLVDRAHPFJZHY-OAQYLSRUSA-N 1 1 318.420 4.189 50 10 DICAMO Cc1nc([C@@H](C)[N@H+](C)Cc2cc(Cl)ccc2O)c(C)s1 ZINC000065409831 184339876 /nfs/dbraw/zinc/33/98/76/184339876.db2.gz RXGITICTQBRYCA-SECBINFHSA-N 1 1 310.850 4.312 50 10 DICAMO Cc1nc([C@@H](C)[N@@H+](C)Cc2cc(Cl)ccc2O)c(C)s1 ZINC000065409831 184339878 /nfs/dbraw/zinc/33/98/78/184339878.db2.gz RXGITICTQBRYCA-SECBINFHSA-N 1 1 310.850 4.312 50 10 DICAMO Cc1nc([C@H](C)[N@H+](C)Cc2cc(Cl)ccc2O)c(C)s1 ZINC000065409833 184340362 /nfs/dbraw/zinc/34/03/62/184340362.db2.gz RXGITICTQBRYCA-VIFPVBQESA-N 1 1 310.850 4.312 50 10 DICAMO Cc1nc([C@H](C)[N@@H+](C)Cc2cc(Cl)ccc2O)c(C)s1 ZINC000065409833 184340364 /nfs/dbraw/zinc/34/03/64/184340364.db2.gz RXGITICTQBRYCA-VIFPVBQESA-N 1 1 310.850 4.312 50 10 DICAMO Oc1ccc2ccncc2c1C[N@H+]1CCC[C@@H]1c1cccs1 ZINC000014246968 563399722 /nfs/dbraw/zinc/39/97/22/563399722.db2.gz WPUVUXRLHWWNLK-MRXNPFEDSA-N 1 1 310.422 4.339 50 10 DICAMO C[N@@H+](Cc1ccc(Cl)nc1)Cc1c(O)ccc2ccccc21 ZINC000029886161 563436424 /nfs/dbraw/zinc/43/64/24/563436424.db2.gz QPUJBNDUQOPRQA-UHFFFAOYSA-N 1 1 312.800 4.226 50 10 DICAMO Cc1cc(C(=O)C[NH+]2CCCC2)c(C)n1-c1ccc(Cl)cc1 ZINC000001465337 563837144 /nfs/dbraw/zinc/83/71/44/563837144.db2.gz OQFKCACNJXVXIG-UHFFFAOYSA-N 1 1 316.832 4.026 50 10 DICAMO