smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(C)c1ccc(CNc2cc(C(F)(F)F)cc[nH+]2)cc1F ZINC000097227394 193694309 /nfs/dbraw/zinc/69/43/09/193694309.db2.gz BPQQWKNFMIUJRC-UHFFFAOYSA-N 1 2 313.298 3.918 50 10 DHCALO COc1ccc(N(Cc2cccs2)Cc2[nH+]ccn2C)cc1 ZINC000072987692 563541099 /nfs/dbraw/zinc/54/10/99/563541099.db2.gz MCMRRBNHXXWGFJ-UHFFFAOYSA-N 1 2 313.426 3.697 50 10 DHCALO CN(C)c1ccc([C@H]2[NH2+]CCc3c4cc(F)ccc4[nH]c32)cc1 ZINC000003737927 181044635 /nfs/dbraw/zinc/04/46/35/181044635.db2.gz XILJMQOUGAXNFZ-GOSISDBHSA-N 1 2 309.388 3.608 50 10 DHCALO O=c1oc2c(ccc(O)c2C[NH+]2CCCC2)cc1-c1ccccc1 ZINC000004353870 181102001 /nfs/dbraw/zinc/10/20/01/181102001.db2.gz BWBFDBLAVCCXPV-UHFFFAOYSA-N 1 2 321.376 3.761 50 10 aggregator,biogenic DHCALO C[NH+]1CCN(C(=S)c2ccc(-c3ccc(Cl)cc3)o2)CC1 ZINC000005529344 181253735 /nfs/dbraw/zinc/25/37/35/181253735.db2.gz SXQWORXTAKPWCV-UHFFFAOYSA-N 1 2 320.845 3.523 50 10 DHCALO CCc1c(C)c2ccc(O)c(C[N@@H+]3CCC[C@H](C)C3)c2oc1=O ZINC000005072238 181201442 /nfs/dbraw/zinc/20/14/42/181201442.db2.gz FNZSPKDCKZZAME-LBPRGKRZSA-N 1 2 315.413 3.601 50 10 DHCALO CCc1c(C)c2ccc(O)c(C[N@H+]3CCC[C@H](C)C3)c2oc1=O ZINC000005072238 181201443 /nfs/dbraw/zinc/20/14/43/181201443.db2.gz FNZSPKDCKZZAME-LBPRGKRZSA-N 1 2 315.413 3.601 50 10 DHCALO CC[C@@H]1CCCC[N@@H+]1Cc1c(O)ccc2c(C)cc(=O)oc21 ZINC000000140938 563223328 /nfs/dbraw/zinc/22/33/28/563223328.db2.gz AWCCWCDWIYNGFG-CYBMUJFWSA-N 1 2 301.386 3.572 50 10 biogenic DHCALO CC[C@@H]1CCCC[N@H+]1Cc1c(O)ccc2c(C)cc(=O)oc21 ZINC000000140938 563223331 /nfs/dbraw/zinc/22/33/31/563223331.db2.gz AWCCWCDWIYNGFG-CYBMUJFWSA-N 1 2 301.386 3.572 50 10 biogenic DHCALO CCCn1c2ccccc2[nH+]c1NCc1ccc(OC)cc1O ZINC000000285512 563235851 /nfs/dbraw/zinc/23/58/51/563235851.db2.gz RNXLBYUKGOJBDR-UHFFFAOYSA-N 1 2 311.385 3.773 50 10 DHCALO COc1ccc([NH+]2CCC(N(C)C(=O)CCC(C)C)CC2)cc1 ZINC000065576248 563905845 /nfs/dbraw/zinc/90/58/45/563905845.db2.gz GONZJERUFUDXLC-UHFFFAOYSA-N 1 2 318.461 3.559 50 10 DHCALO Cc1noc(C)c1C[NH2+]Cc1cc(Cl)cc(Cl)c1O ZINC000071792560 563958576 /nfs/dbraw/zinc/95/85/76/563958576.db2.gz VQXIWKLBSCSEFW-UHFFFAOYSA-N 1 2 301.173 3.594 50 10 DHCALO CN(C)c1ccc([C@@H]2[NH2+]CCc3c4cc(F)ccc4[nH]c32)cc1 ZINC000003737926 181044678 /nfs/dbraw/zinc/04/46/78/181044678.db2.gz XILJMQOUGAXNFZ-SFHVURJKSA-N 1 2 309.388 3.608 50 10 DHCALO CCc1cc(=O)oc2cc(C)c(C[N@@H+]3CCC[C@@H](C)C3)c(O)c12 ZINC000005112356 563329312 /nfs/dbraw/zinc/32/93/12/563329312.db2.gz FOOAKAQZEAOZQZ-GFCCVEGCSA-N 1 2 315.413 3.601 50 10 DHCALO CCc1cc(=O)oc2cc(C)c(C[N@H+]3CCC[C@@H](C)C3)c(O)c12 ZINC000005112356 563329316 /nfs/dbraw/zinc/32/93/16/563329316.db2.gz FOOAKAQZEAOZQZ-GFCCVEGCSA-N 1 2 315.413 3.601 50 10 DHCALO CC[C@@H]([NH2+]CCn1cc[nH+]c1)c1ccc(Cl)c(Cl)c1[O-] ZINC000154892809 563930410 /nfs/dbraw/zinc/93/04/10/563930410.db2.gz AGUHHQMYSUJGMU-GFCCVEGCSA-N 1 2 314.216 3.636 50 10 DHCALO CC[C@@H]([NH2+]Cc1ccnn1C)c1ccc(Cl)c(Cl)c1O ZINC000155097532 563930502 /nfs/dbraw/zinc/93/05/02/563930502.db2.gz XZDOOAMIHMEQEM-GFCCVEGCSA-N 1 2 314.216 3.673 50 10 DHCALO CC1=NN(c2ccc(C)cc2)C(=O)C1=C[NH2+]Nc1ccccc1C ZINC000005339799 181231774 /nfs/dbraw/zinc/23/17/74/181231774.db2.gz LCXSANXTNWBPCL-ATVHPVEESA-N 1 2 320.396 3.527 50 10 DHCALO COc1cccc(CNc2[nH+]c3ccccc3n2C(C)C)c1O ZINC000000464712 563259534 /nfs/dbraw/zinc/25/95/34/563259534.db2.gz CFXRYLUCMISZTF-UHFFFAOYSA-N 1 2 311.385 3.944 50 10 DHCALO Cc1ccsc1-c1nc(COc2ccc[nH+]c2N)c(C)o1 ZINC000067695800 563489338 /nfs/dbraw/zinc/48/93/38/563489338.db2.gz FHIBQXSZQCRKJL-UHFFFAOYSA-N 1 2 301.371 3.576 50 10 DHCALO Nc1nc(Cc2ccccc2)[nH+]c(N)c1/N=N\c1ccccc1 ZINC000004661421 181133222 /nfs/dbraw/zinc/13/32/22/181133222.db2.gz OVQCZGRJLLMYIO-FCQUAONHSA-N 1 2 304.357 3.647 50 10 DHCALO CCCn1c2ccccc2[nH+]c1NCc1cccc(OC)c1O ZINC000000285514 563235908 /nfs/dbraw/zinc/23/59/08/563235908.db2.gz PIPSFOMKWXEBPD-UHFFFAOYSA-N 1 2 311.385 3.773 50 10 DHCALO O=C1c2ccccc2C(=O)C1C=Cc1ccc(-c2c[nH]c[nH+]2)cc1 ZINC000215765881 563940216 /nfs/dbraw/zinc/94/02/16/563940216.db2.gz PGNRDVWYHFRGIV-JXMROGBWSA-N 1 2 314.344 3.785 50 10 DHCALO C[NH+]1CCN(C(=S)c2ccc(-c3ccccc3Cl)o2)CC1 ZINC000005529519 181253847 /nfs/dbraw/zinc/25/38/47/181253847.db2.gz WYJNLGQOIPOAFQ-UHFFFAOYSA-N 1 2 320.845 3.523 50 10 DHCALO Cc1cc(O)c(C[NH+]2CCCCC2)c2oc(=O)c3ccccc3c12 ZINC000005235515 181219557 /nfs/dbraw/zinc/21/95/57/181219557.db2.gz WYRNKFMSXXJIMP-UHFFFAOYSA-N 1 2 323.392 3.946 50 10 DHCALO Cc1cc2oc(=O)cc(C)c2c(O)c1C[N@H+](C)Cc1ccccc1 ZINC000020412210 182214890 /nfs/dbraw/zinc/21/48/90/182214890.db2.gz SLQVYIQAPFSGEO-UHFFFAOYSA-N 1 2 323.392 3.747 50 10 biogenic DHCALO Cc1cc2oc(=O)cc(C)c2c(O)c1C[N@@H+](C)Cc1ccccc1 ZINC000020412210 182214891 /nfs/dbraw/zinc/21/48/91/182214891.db2.gz SLQVYIQAPFSGEO-UHFFFAOYSA-N 1 2 323.392 3.747 50 10 biogenic DHCALO COc1ccc(CNc2[nH+]c3ccccc3n2C(C)C)c(O)c1 ZINC000000464135 563259166 /nfs/dbraw/zinc/25/91/66/563259166.db2.gz XOUHJHUJCXTFNO-UHFFFAOYSA-N 1 2 311.385 3.944 50 10 DHCALO CCc1cc(=O)oc2cc(C)c(C[N@@H+]3CCC[C@H](C)C3)c(O)c12 ZINC000005112351 563329077 /nfs/dbraw/zinc/32/90/77/563329077.db2.gz FOOAKAQZEAOZQZ-LBPRGKRZSA-N 1 2 315.413 3.601 50 10 DHCALO CCc1cc(=O)oc2cc(C)c(C[N@H+]3CCC[C@H](C)C3)c(O)c12 ZINC000005112351 563329081 /nfs/dbraw/zinc/32/90/81/563329081.db2.gz FOOAKAQZEAOZQZ-LBPRGKRZSA-N 1 2 315.413 3.601 50 10 DHCALO CCCC[N@H+](CC)Cc1c(O)ccc2c3c(c(=O)oc21)CCC3 ZINC000001780050 180895766 /nfs/dbraw/zinc/89/57/66/180895766.db2.gz VQYGYMGZYBFTEE-UHFFFAOYSA-N 1 2 315.413 3.609 50 10 biogenic DHCALO CCCC[N@@H+](CC)Cc1c(O)ccc2c3c(c(=O)oc21)CCC3 ZINC000001780050 180895769 /nfs/dbraw/zinc/89/57/69/180895769.db2.gz VQYGYMGZYBFTEE-UHFFFAOYSA-N 1 2 315.413 3.609 50 10 biogenic DHCALO C[NH+](C)CCSC(=S)NCc1ccc(Cl)c(Cl)c1 ZINC000033494369 1013734232 /nfs/dbraw/zinc/73/42/32/1013734232.db2.gz OWDCHFTUBACYKC-UHFFFAOYSA-N 1 2 323.314 3.663 50 10 DHCALO Cc1cc(=O)oc2c1ccc(O)c2C[N@@H+](C)C1CCCCC1 ZINC000000140911 563223352 /nfs/dbraw/zinc/22/33/52/563223352.db2.gz LURSZBFAZYEPMS-UHFFFAOYSA-N 1 2 301.386 3.572 50 10 biogenic DHCALO Cc1cc(=O)oc2c1ccc(O)c2C[N@H+](C)C1CCCCC1 ZINC000000140911 563223353 /nfs/dbraw/zinc/22/33/53/563223353.db2.gz LURSZBFAZYEPMS-UHFFFAOYSA-N 1 2 301.386 3.572 50 10 biogenic DHCALO O=c1cc(-c2ccccc2)c2ccc(O)c(C[NH+]3CCCC3)c2o1 ZINC000000116758 563886764 /nfs/dbraw/zinc/88/67/64/563886764.db2.gz UEBMBZHTYVOZTB-UHFFFAOYSA-N 1 2 321.376 3.761 50 10 biogenic DHCALO C[C@H]1CCC[N@H+](Cc2c(O)ccc3c4ccccc4c(=O)oc32)C1 ZINC000013510944 563382502 /nfs/dbraw/zinc/38/25/02/563382502.db2.gz KGRWBLYBFJAAAY-ZDUSSCGKSA-N 1 2 323.392 3.884 50 10 DHCALO C[C@H]1CCC[N@@H+](Cc2c(O)ccc3c4ccccc4c(=O)oc32)C1 ZINC000013510944 563382504 /nfs/dbraw/zinc/38/25/04/563382504.db2.gz KGRWBLYBFJAAAY-ZDUSSCGKSA-N 1 2 323.392 3.884 50 10 DHCALO Cc1ccc(-c2nc(COc3ccc[nH+]c3N)c(C)o2)s1 ZINC000067756430 563490322 /nfs/dbraw/zinc/49/03/22/563490322.db2.gz IHOGSYCJKZOTPO-UHFFFAOYSA-N 1 2 301.371 3.576 50 10 DHCALO CCCCc1cc(=O)oc2cc(C)c(C[NH+]3CCCC3)c(O)c12 ZINC000020327968 182208488 /nfs/dbraw/zinc/20/84/88/182208488.db2.gz JVUSJLAVYNYOBV-UHFFFAOYSA-N 1 2 315.413 3.745 50 10 aggregator DHCALO CCc1c(C)c2ccc(O)c(C[N@@H+]3CCC[C@@H](C)C3)c2oc1=O ZINC000005072240 181201060 /nfs/dbraw/zinc/20/10/60/181201060.db2.gz FNZSPKDCKZZAME-GFCCVEGCSA-N 1 2 315.413 3.601 50 10 DHCALO CCc1c(C)c2ccc(O)c(C[N@H+]3CCC[C@@H](C)C3)c2oc1=O ZINC000005072240 181201061 /nfs/dbraw/zinc/20/10/61/181201061.db2.gz FNZSPKDCKZZAME-GFCCVEGCSA-N 1 2 315.413 3.601 50 10 DHCALO O=c1oc2c(ccc(O)c2C[NH+]2CCCCC2)c2ccccc12 ZINC000005085455 181202505 /nfs/dbraw/zinc/20/25/05/181202505.db2.gz HTQCTSJTPATYAY-UHFFFAOYSA-N 1 2 309.365 3.638 50 10 DHCALO C[C@@H]1CCC[N@H+](Cc2c(O)ccc3c4ccccc4c(=O)oc32)C1 ZINC000013510942 563382468 /nfs/dbraw/zinc/38/24/68/563382468.db2.gz KGRWBLYBFJAAAY-CYBMUJFWSA-N 1 2 323.392 3.884 50 10 DHCALO C[C@@H]1CCC[N@@H+](Cc2c(O)ccc3c4ccccc4c(=O)oc32)C1 ZINC000013510942 563382471 /nfs/dbraw/zinc/38/24/71/563382471.db2.gz KGRWBLYBFJAAAY-CYBMUJFWSA-N 1 2 323.392 3.884 50 10 DHCALO Cc1c2ccc(O)c(C[NH+](C)C)c2oc(=O)c1-c1ccccc1 ZINC000004353824 181101658 /nfs/dbraw/zinc/10/16/58/181101658.db2.gz GXKUVMPKQJZEOA-UHFFFAOYSA-N 1 2 309.365 3.536 50 10 biogenic DHCALO CC12CN3CC(C)(C[NH+](C1)C3c1c(O)ccc3ccccc31)C2 ZINC000019324168 182116217 /nfs/dbraw/zinc/11/62/17/182116217.db2.gz FEIRGEBQZFJNGH-UHFFFAOYSA-N 1 2 308.425 3.592 50 10 DHCALO Cc1oc(-c2ccccc2Cl)nc1COc1ccc[nH+]c1N ZINC000067934648 563493963 /nfs/dbraw/zinc/49/39/63/563493963.db2.gz GEPXKTLFJIBDAQ-UHFFFAOYSA-N 1 2 315.760 3.860 50 10 DHCALO CC1=NN(c2ccc(C)cc2)C(=O)C1=C[NH2+]Nc1cccc(C)c1 ZINC000005010147 181190565 /nfs/dbraw/zinc/19/05/65/181190565.db2.gz SNTLNGMIRMELGZ-PDGQHHTCSA-N 1 2 320.396 3.527 50 10 DHCALO CCCCc1cc(=O)oc2c1ccc(O)c2C[NH+]1CCCCC1 ZINC000001840514 563882126 /nfs/dbraw/zinc/88/21/26/563882126.db2.gz CKBYJGKRXRBINN-UHFFFAOYSA-N 1 2 315.413 3.827 50 10 DHCALO CC[C@H]([NH2+]CCn1cc[nH+]c1)c1ccc(Cl)c(Cl)c1[O-] ZINC000154892694 563930543 /nfs/dbraw/zinc/93/05/43/563930543.db2.gz AGUHHQMYSUJGMU-LBPRGKRZSA-N 1 2 314.216 3.636 50 10 DHCALO Cc1cc(=O)oc2c1ccc(O)c2C[NH+](CC(C)C)CC(C)C ZINC000000140908 180706098 /nfs/dbraw/zinc/70/60/98/180706098.db2.gz NYWKKCSHKDEUOA-UHFFFAOYSA-N 1 2 317.429 3.921 50 10 aggregator,biogenic DHCALO CC[C@@H]1CCCC[N@@H+]1Cc1c(C)cc2oc(=O)cc(C)c2c1O ZINC000020412205 182215119 /nfs/dbraw/zinc/21/51/19/182215119.db2.gz UEKOTCLFHBXMSZ-CQSZACIVSA-N 1 2 315.413 3.880 50 10 biogenic DHCALO CC[C@@H]1CCCC[N@H+]1Cc1c(C)cc2oc(=O)cc(C)c2c1O ZINC000020412205 182215121 /nfs/dbraw/zinc/21/51/21/182215121.db2.gz UEKOTCLFHBXMSZ-CQSZACIVSA-N 1 2 315.413 3.880 50 10 biogenic DHCALO CC[C@H]1CCCC[N@@H+]1Cc1c(O)ccc2c(C)cc(=O)oc21 ZINC000000140935 563223511 /nfs/dbraw/zinc/22/35/11/563223511.db2.gz AWCCWCDWIYNGFG-ZDUSSCGKSA-N 1 2 301.386 3.572 50 10 biogenic DHCALO CC[C@H]1CCCC[N@H+]1Cc1c(O)ccc2c(C)cc(=O)oc21 ZINC000000140935 563223515 /nfs/dbraw/zinc/22/35/15/563223515.db2.gz AWCCWCDWIYNGFG-ZDUSSCGKSA-N 1 2 301.386 3.572 50 10 biogenic DHCALO Oc1ccc2nc(-c3ccccc3)[nH]c2c1C[NH+]1CCCCC1 ZINC000001260963 563280830 /nfs/dbraw/zinc/28/08/30/563280830.db2.gz FVHKIGHCUWTXCC-UHFFFAOYSA-N 1 2 307.397 3.921 50 10 DHCALO Nc1nc(Cc2ccccc2)[nH+]c(N)c1N=Nc1ccccc1 ZINC000252623628 563919086 /nfs/dbraw/zinc/91/90/86/563919086.db2.gz OVQCZGRJLLMYIO-UHFFFAOYSA-N 1 2 304.357 3.647 50 10 DHCALO C[NH2+]c1ccc(NC=C2C(C)=NN(c3ccc(C)cc3)C2=O)cc1 ZINC000095470935 185372617 /nfs/dbraw/zinc/37/26/17/185372617.db2.gz GCLNXTRXKOMYTL-PDGQHHTCSA-N 1 2 320.396 3.755 50 10 DHCALO CC[C@H]1CCCC[N@@H+]1Cc1c(C)cc2oc(=O)cc(C)c2c1O ZINC000020412207 182214800 /nfs/dbraw/zinc/21/48/00/182214800.db2.gz UEKOTCLFHBXMSZ-AWEZNQCLSA-N 1 2 315.413 3.880 50 10 biogenic DHCALO CC[C@H]1CCCC[N@H+]1Cc1c(C)cc2oc(=O)cc(C)c2c1O ZINC000020412207 182214801 /nfs/dbraw/zinc/21/48/01/182214801.db2.gz UEKOTCLFHBXMSZ-AWEZNQCLSA-N 1 2 315.413 3.880 50 10 biogenic DHCALO COc1cccc(C[N@H+](C)Cc2csc(C(C)C)n2)c1O ZINC000065530049 184361154 /nfs/dbraw/zinc/36/11/54/184361154.db2.gz INYOPVFIQDLHKS-UHFFFAOYSA-N 1 2 306.431 3.613 50 10 DHCALO COc1cccc(C[N@@H+](C)Cc2csc(C(C)C)n2)c1O ZINC000065530049 184361156 /nfs/dbraw/zinc/36/11/56/184361156.db2.gz INYOPVFIQDLHKS-UHFFFAOYSA-N 1 2 306.431 3.613 50 10 DHCALO CCCc1cc(=O)oc2c1ccc(O)c2C[NH+]1CCC(C)CC1 ZINC000000237775 563232024 /nfs/dbraw/zinc/23/20/24/563232024.db2.gz PANCKZJEALLJOI-UHFFFAOYSA-N 1 2 315.413 3.683 50 10 DHCALO C[N@H+](Cc1nccs1)Cc1cc(-c2ccccn2)ccc1O ZINC000014995939 563405510 /nfs/dbraw/zinc/40/55/10/563405510.db2.gz PTVUZMOPQVHBEV-UHFFFAOYSA-N 1 2 311.410 3.543 50 10 DHCALO C[N@@H+](Cc1nccs1)Cc1cc(-c2ccccn2)ccc1O ZINC000014995939 563405512 /nfs/dbraw/zinc/40/55/12/563405512.db2.gz PTVUZMOPQVHBEV-UHFFFAOYSA-N 1 2 311.410 3.543 50 10 DHCALO CC1CC[NH+](Cc2c(O)ccc3c4ccccc4c(=O)oc32)CC1 ZINC000000044984 563211705 /nfs/dbraw/zinc/21/17/05/563211705.db2.gz ZTBDUQXKDODCRY-UHFFFAOYSA-N 1 2 323.392 3.884 50 10 DHCALO Cc1cc2ncn(C[N@@H+](C)Cc3ccc(N(C)C)cc3)c2cc1C ZINC000024980482 182396725 /nfs/dbraw/zinc/39/67/25/182396725.db2.gz GEVBGIYYBRIATN-UHFFFAOYSA-N 1 2 322.456 3.809 50 10 DHCALO Cc1cc2ncn(C[N@H+](C)Cc3ccc(N(C)C)cc3)c2cc1C ZINC000024980482 182396726 /nfs/dbraw/zinc/39/67/26/182396726.db2.gz GEVBGIYYBRIATN-UHFFFAOYSA-N 1 2 322.456 3.809 50 10 DHCALO Oc1c2cc(-c3ccccc3)oc2ccc1C[NH+]1CCOCC1 ZINC000075286508 563862713 /nfs/dbraw/zinc/86/27/13/563862713.db2.gz HPBHOFVCFUBOQO-UHFFFAOYSA-N 1 2 309.365 3.638 50 10 DHCALO CCCc1cc(=O)oc2cc(C)c(C[NH+]3CCCCC3)c(O)c12 ZINC000020290560 182203453 /nfs/dbraw/zinc/20/34/53/182203453.db2.gz DVJVSKDXFCJGTR-UHFFFAOYSA-N 1 2 315.413 3.745 50 10 DHCALO Cc1cc2oc(=O)cc(-c3ccccc3)c2c(O)c1C[NH+](C)C ZINC000004540330 181122000 /nfs/dbraw/zinc/12/20/00/181122000.db2.gz BWUQACYBSAXYMN-UHFFFAOYSA-N 1 2 309.365 3.536 50 10 DHCALO CC[C@H]([NH2+]Cc1ccnn1C)c1ccc(Cl)c(Cl)c1O ZINC000155097426 563930533 /nfs/dbraw/zinc/93/05/33/563930533.db2.gz XZDOOAMIHMEQEM-LBPRGKRZSA-N 1 2 314.216 3.673 50 10 DHCALO