smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[NH+](CC)Cc1c(O)ccc2c(-c3ccccc3)cc(=O)oc21 ZINC000000123389 563220647 /nfs/dbraw/zinc/22/06/47/563220647.db2.gz FFIWPKDKGYYXEH-UHFFFAOYSA-N 1 2 323.392 4.007 50 10 aggregator,biogenic DICALO Cn1c2ccccc2[nH+]c1NCc1cc(Cl)cc(Cl)c1O ZINC000000454917 563257036 /nfs/dbraw/zinc/25/70/36/563257036.db2.gz ODCMQLMMQWPSIZ-UHFFFAOYSA-N 1 2 322.195 4.198 50 10 DICALO Oc1c(F)cccc1C[N@@H+](Cc1ccsc1)Cc1ccco1 ZINC000055060836 563471168 /nfs/dbraw/zinc/47/11/68/563471168.db2.gz XINWACPKBJHBHG-UHFFFAOYSA-N 1 2 317.385 4.388 50 10 DICALO Oc1c(F)cccc1C[N@H+](Cc1ccsc1)Cc1ccco1 ZINC000055060836 563471169 /nfs/dbraw/zinc/47/11/69/563471169.db2.gz XINWACPKBJHBHG-UHFFFAOYSA-N 1 2 317.385 4.388 50 10 DICALO C[C@H]1CCCC[N@@H+]1Cc1c(O)ccc2c3ccccc3c(=O)oc21 ZINC000013533764 563382674 /nfs/dbraw/zinc/38/26/74/563382674.db2.gz LOPBISYCZQUJMP-ZDUSSCGKSA-N 1 2 323.392 4.026 50 10 DICALO C[C@H]1CCCC[N@H+]1Cc1c(O)ccc2c3ccccc3c(=O)oc21 ZINC000013533764 563382676 /nfs/dbraw/zinc/38/26/76/563382676.db2.gz LOPBISYCZQUJMP-ZDUSSCGKSA-N 1 2 323.392 4.026 50 10 DICALO CCCc1cc([C@@H]2CCC[N@@H+]2Cc2cc(Cl)ccc2O)no1 ZINC000021720103 182285824 /nfs/dbraw/zinc/28/58/24/182285824.db2.gz QSOWIYOSXACDDF-INIZCTEOSA-N 1 2 320.820 4.323 50 10 DICALO CCCc1cc([C@@H]2CCC[N@H+]2Cc2cc(Cl)ccc2O)no1 ZINC000021720103 182285825 /nfs/dbraw/zinc/28/58/25/182285825.db2.gz QSOWIYOSXACDDF-INIZCTEOSA-N 1 2 320.820 4.323 50 10 DICALO CCCc1cc([C@H]2CCC[N@@H+]2Cc2cc(Cl)ccc2O)no1 ZINC000021720105 182285971 /nfs/dbraw/zinc/28/59/71/182285971.db2.gz QSOWIYOSXACDDF-MRXNPFEDSA-N 1 2 320.820 4.323 50 10 DICALO CCCc1cc([C@H]2CCC[N@H+]2Cc2cc(Cl)ccc2O)no1 ZINC000021720105 182285973 /nfs/dbraw/zinc/28/59/73/182285973.db2.gz QSOWIYOSXACDDF-MRXNPFEDSA-N 1 2 320.820 4.323 50 10 DICALO C[C@@H]1CCCC[N@@H+]1Cc1c(O)ccc2c3ccccc3c(=O)oc21 ZINC000013533758 563382839 /nfs/dbraw/zinc/38/28/39/563382839.db2.gz LOPBISYCZQUJMP-CYBMUJFWSA-N 1 2 323.392 4.026 50 10 DICALO C[C@@H]1CCCC[N@H+]1Cc1c(O)ccc2c3ccccc3c(=O)oc21 ZINC000013533758 563382841 /nfs/dbraw/zinc/38/28/41/563382841.db2.gz LOPBISYCZQUJMP-CYBMUJFWSA-N 1 2 323.392 4.026 50 10 DICALO CC[C@H]([NH2+]Cc1cc(C)no1)c1ccc(Cl)c(Cl)c1O ZINC000186175760 568418012 /nfs/dbraw/zinc/41/80/12/568418012.db2.gz JHIDNDMRJWKVRJ-LBPRGKRZSA-N 1 2 315.200 4.236 50 10 DICALO Oc1ccc2ncccc2c1[C@@H](Nc1cccc[nH+]1)c1ccco1 ZINC000019849933 182157238 /nfs/dbraw/zinc/15/72/38/182157238.db2.gz GCXWELVNGRZMSL-IBGZPJMESA-N 1 2 317.348 4.130 50 10 DICALO CC(C)c1cc([C@@H]2CCC[N@@H+]2Cc2cc(Cl)ccc2O)no1 ZINC000021720099 182286231 /nfs/dbraw/zinc/28/62/31/182286231.db2.gz VMXDCAKSONCKEN-HNNXBMFYSA-N 1 2 320.820 4.494 50 10 DICALO CC(C)c1cc([C@@H]2CCC[N@H+]2Cc2cc(Cl)ccc2O)no1 ZINC000021720099 182286233 /nfs/dbraw/zinc/28/62/33/182286233.db2.gz VMXDCAKSONCKEN-HNNXBMFYSA-N 1 2 320.820 4.494 50 10 DICALO Cc1ccc(-c2ccnc(N[C@H](C)c3ccccc3O)n2)c(C)[nH+]1 ZINC000071404104 331922166 /nfs/dbraw/zinc/92/21/66/331922166.db2.gz MTOHJLFTVSMDGD-CQSZACIVSA-N 1 2 320.396 4.034 50 10 DICALO CCCn1c2ccccc2[nH+]c1NCc1ccc(N(C)C)cc1 ZINC000003643109 181043432 /nfs/dbraw/zinc/04/34/32/181043432.db2.gz YHEZQYCBLMNURC-UHFFFAOYSA-N 1 2 308.429 4.124 50 10 DICALO CCN(CC)c1ccc(CNc2[nH+]c3ccccc3n2C)cc1 ZINC000000617284 331463867 /nfs/dbraw/zinc/46/38/67/331463867.db2.gz AKKNYEOKCLGBDG-UHFFFAOYSA-N 1 2 308.429 4.032 50 10 DICALO Oc1c(Cl)cc(Cl)cc1CNc1[nH]c2ccccc2[nH+]1 ZINC000000547559 563265449 /nfs/dbraw/zinc/26/54/49/563265449.db2.gz PHXOGHJCYJBTPQ-UHFFFAOYSA-N 1 2 308.168 4.187 50 10 DICALO CC(C)c1cc([C@H]2CCC[N@@H+]2Cc2cc(Cl)ccc2O)no1 ZINC000021720101 182286719 /nfs/dbraw/zinc/28/67/19/182286719.db2.gz VMXDCAKSONCKEN-OAHLLOKOSA-N 1 2 320.820 4.494 50 10 DICALO CC(C)c1cc([C@H]2CCC[N@H+]2Cc2cc(Cl)ccc2O)no1 ZINC000021720101 182286720 /nfs/dbraw/zinc/28/67/20/182286720.db2.gz VMXDCAKSONCKEN-OAHLLOKOSA-N 1 2 320.820 4.494 50 10 DICALO Cc1cccc(C[N@H+](Cc2nccs2)Cc2ccccc2)c1O ZINC000055053597 563471145 /nfs/dbraw/zinc/47/11/45/563471145.db2.gz JGPPQODRJHGNNB-UHFFFAOYSA-N 1 2 324.449 4.360 50 10 DICALO Cc1cccc(C[N@@H+](Cc2nccs2)Cc2ccccc2)c1O ZINC000055053597 563471147 /nfs/dbraw/zinc/47/11/47/563471147.db2.gz JGPPQODRJHGNNB-UHFFFAOYSA-N 1 2 324.449 4.360 50 10 DICALO CC[C@@H]([NH2+]Cc1cc(C)no1)c1ccc(Cl)c(Cl)c1O ZINC000186175780 568418031 /nfs/dbraw/zinc/41/80/31/568418031.db2.gz JHIDNDMRJWKVRJ-GFCCVEGCSA-N 1 2 315.200 4.236 50 10 DICALO Oc1ccc2ncccc2c1[C@H](Nc1cccc[nH+]1)c1ccco1 ZINC000019849936 182157195 /nfs/dbraw/zinc/15/71/95/182157195.db2.gz GCXWELVNGRZMSL-LJQANCHMSA-N 1 2 317.348 4.130 50 10 DICALO CCCCn1c2ccccc2[nH+]c1NCc1cc(C)ccc1O ZINC000013425493 563382192 /nfs/dbraw/zinc/38/21/92/563382192.db2.gz XUUGFYFTGCCRFK-UHFFFAOYSA-N 1 2 309.413 4.463 50 10 DICALO Oc1ccccc1CNc1ccc2c(c1)[nH+]cn2-c1ccccc1 ZINC000000497927 563650932 /nfs/dbraw/zinc/65/09/32/563650932.db2.gz BKPZVJSYIQOMSS-UHFFFAOYSA-N 1 2 315.376 4.343 50 10 DICALO CCCn1c2ccccc2[nH+]c1NCc1cc(Cl)ccc1O ZINC000000285496 563235855 /nfs/dbraw/zinc/23/58/55/563235855.db2.gz ATUONQYWVNUKGG-UHFFFAOYSA-N 1 2 315.804 4.417 50 10 DICALO CC[NH+](CC)Cc1c(O)ccc2cc(-c3ccccc3)c(=O)oc21 ZINC000001317600 180854721 /nfs/dbraw/zinc/85/47/21/180854721.db2.gz KCXWMHZPCFXVND-UHFFFAOYSA-N 1 2 323.392 4.007 50 10 DICALO Cc1ccc(Nc2cc(Nc3ccc(N)cc3)[nH+]c(C)n2)cc1 ZINC000206579856 525323700 /nfs/dbraw/zinc/32/37/00/525323700.db2.gz ZIFIOINTHKIWBR-UHFFFAOYSA-N 1 2 305.385 4.163 50 10 DICALO Cc1ccc(Nc2cc(Nc3ccc(N)cc3)nc(C)[nH+]2)cc1 ZINC000206579856 525323711 /nfs/dbraw/zinc/32/37/11/525323711.db2.gz ZIFIOINTHKIWBR-UHFFFAOYSA-N 1 2 305.385 4.163 50 10 DICALO Cn1c2ccccc2[nH+]c1NCc1c(O)ccc2ccccc21 ZINC000000285498 563235991 /nfs/dbraw/zinc/23/59/91/563235991.db2.gz NBYDRGNPINHLKT-UHFFFAOYSA-N 1 2 303.365 4.044 50 10 DICALO Oc1c([C@@H](Nc2cccc[nH+]2)c2ccco2)ccc2cccnc21 ZINC000019898698 182161438 /nfs/dbraw/zinc/16/14/38/182161438.db2.gz HVKVOEPTDGRNGU-GOSISDBHSA-N 1 2 317.348 4.130 50 10 DICALO C[C@@H](Nc1[nH+]c2ccccc2n1C)c1cc(Cl)ccc1O ZINC000000111446 563218717 /nfs/dbraw/zinc/21/87/17/563218717.db2.gz HAUIOALYYGJBOI-SNVBAGLBSA-N 1 2 301.777 4.105 50 10 DICALO c1csc(SCCCNc2ccc3ccccc3[nH+]2)n1 ZINC000095431086 185363220 /nfs/dbraw/zinc/36/32/20/185363220.db2.gz IIZHIPPHZKDYTA-UHFFFAOYSA-N 1 2 301.440 4.286 50 10 DICALO CCn1c2ccccc2[nH+]c1NCc1cc(Cl)ccc1O ZINC000000111424 563218798 /nfs/dbraw/zinc/21/87/98/563218798.db2.gz UOPZITBUCPJPRS-UHFFFAOYSA-N 1 2 301.777 4.027 50 10 DICALO Oc1c([C@H](Nc2cccc[nH+]2)c2ccco2)ccc2cccnc21 ZINC000097939587 563543263 /nfs/dbraw/zinc/54/32/63/563543263.db2.gz HVKVOEPTDGRNGU-SFHVURJKSA-N 1 2 317.348 4.130 50 10 DICALO Cc1ccc(-c2ccnc(N[C@@H](C)c3ccccc3O)n2)c(C)[nH+]1 ZINC000071404103 331922151 /nfs/dbraw/zinc/92/21/51/331922151.db2.gz MTOHJLFTVSMDGD-AWEZNQCLSA-N 1 2 320.396 4.034 50 10 DICALO Oc1c(Cl)cc(Cl)cc1C[N@@H+]1CCc2ccccc2C1 ZINC000023282122 563434773 /nfs/dbraw/zinc/43/47/73/563434773.db2.gz MQNDNJSMBXTTCT-UHFFFAOYSA-N 1 2 308.208 4.257 50 10 DICALO Oc1c(Cl)cc(Cl)cc1C[N@H+]1CCc2ccccc2C1 ZINC000023282122 563434775 /nfs/dbraw/zinc/43/47/75/563434775.db2.gz MQNDNJSMBXTTCT-UHFFFAOYSA-N 1 2 308.208 4.257 50 10 DICALO O=c1oc2c(ccc(O)c2C[NH+]2CCCCCC2)c2ccccc12 ZINC000000142655 563572833 /nfs/dbraw/zinc/57/28/33/563572833.db2.gz HYJRYLSDSHMEHF-UHFFFAOYSA-N 1 2 323.392 4.028 50 10 DICALO C[C@H](Nc1[nH+]c2ccccc2n1C)c1cc(Cl)ccc1O ZINC000000111439 563218482 /nfs/dbraw/zinc/21/84/82/563218482.db2.gz HAUIOALYYGJBOI-JTQLQIEISA-N 1 2 301.777 4.105 50 10 DICALO CC(C)n1c2ccccc2[nH+]c1NCc1ccc(N(C)C)cc1 ZINC000000617420 563270187 /nfs/dbraw/zinc/27/01/87/563270187.db2.gz CQNOTBWJUJFIAS-UHFFFAOYSA-N 1 2 308.429 4.295 50 10 DICALO