smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[NH+](C)CC/C=C1/c2ccccc2Sc2ccc(Cl)cc21 ZINC000000001137 563211119 /nfs/dbraw/zinc/21/11/19/563211119.db2.gz WSPOMRSOLSGNFJ-AUWJEWJLSA-N 1 0 315.869 5.188 50 10 world DKCARO CC1(C)CC(Nc2ccc(Nc3ccccc3)cc2)CC(C)(C)[NH2+]1 ZINC000000086102 180688104 /nfs/dbraw/zinc/68/81/04/180688104.db2.gz NQIGBASDJIFWRK-UHFFFAOYSA-N 1 0 323.484 5.151 50 10 in-vitro DKCARO Oc1ccc2ccccc2c1[C@@H](c1cccs1)[NH+]1CCCCC1 ZINC000000172897 563227542 /nfs/dbraw/zinc/22/75/42/563227542.db2.gz BSMWPQRBSSDOCB-HXUWFJFHSA-N 1 0 323.461 5.182 50 10 DKCARO Oc1ccc2ccccc2c1[C@H](c1cccs1)[NH+]1CCCCC1 ZINC000000172898 563227184 /nfs/dbraw/zinc/22/71/84/563227184.db2.gz BSMWPQRBSSDOCB-FQEVSTJZSA-N 1 0 323.461 5.182 50 10 DKCARO Cc1ccc(-c2nc3cccc(C)n3c2Nc2ccc(C)cc2)o1 ZINC000000426762 563612928 /nfs/dbraw/zinc/61/29/28/563612928.db2.gz SUZJBYPBNCDHIM-UHFFFAOYSA-N 1 0 317.392 5.263 50 10 DKCARO Cc1ccc(-c2nc3ccc(C)cn3c2Nc2ccc(C)cc2)o1 ZINC000000426769 563612807 /nfs/dbraw/zinc/61/28/07/563612807.db2.gz XTZMHPTUHIVCJD-UHFFFAOYSA-N 1 0 317.392 5.263 50 10 DKCARO Cc1ccc(-c2nc3ccc(C)cn3c2Nc2ccccc2C)o1 ZINC000000426771 563612539 /nfs/dbraw/zinc/61/25/39/563612539.db2.gz FHNIMWSKCJKIIJ-UHFFFAOYSA-N 1 0 317.392 5.263 50 10 DKCARO Cc1ccc(-c2nc3cc(C)ccn3c2Nc2ccc(C)cc2)o1 ZINC000000426778 563612925 /nfs/dbraw/zinc/61/29/25/563612925.db2.gz CNSHKGPNKWHXGI-UHFFFAOYSA-N 1 0 317.392 5.263 50 10 DKCARO Cc1ccc(-c2nc3cc(C)ccn3c2Nc2ccccc2C)o1 ZINC000000426780 563612798 /nfs/dbraw/zinc/61/27/98/563612798.db2.gz LZRJGTKVXHSPNC-UHFFFAOYSA-N 1 0 317.392 5.263 50 10 DKCARO Cc1ccc(-c2nc3cc(C)ccn3c2Nc2ccc(F)cc2)o1 ZINC000000426784 563612777 /nfs/dbraw/zinc/61/27/77/563612777.db2.gz PJNHLEFEDGQOQX-UHFFFAOYSA-N 1 0 321.355 5.094 50 10 DKCARO c1ccc2c(c1)c1ccccc1c1c2c[n+]2cccc3c2c1CCC3 ZINC000001019606 180841662 /nfs/dbraw/zinc/84/16/62/180841662.db2.gz DMFACUUVTDZOMP-UHFFFAOYSA-N 1 0 320.415 5.374 50 10 DKCARO Oc1ccc2ccccc2c1[C@H](c1ccccc1)[NH+]1CCCCC1 ZINC000001040902 563275302 /nfs/dbraw/zinc/27/53/02/563275302.db2.gz RJMSVDFLOXQKOO-QFIPXVFZSA-N 1 0 317.432 5.121 50 10 DKCARO Oc1ccc2ccccc2c1[C@@H](c1ccccc1)[NH+]1CCCCC1 ZINC000001040903 563275183 /nfs/dbraw/zinc/27/51/83/563275183.db2.gz RJMSVDFLOXQKOO-JOCHJYFZSA-N 1 0 317.432 5.121 50 10 DKCARO c1ccc2c(c1)Oc1ccccc1N2CCCC[NH+]1CCCCC1 ZINC000001535468 563620815 /nfs/dbraw/zinc/62/08/15/563620815.db2.gz XDDPWSRZEGHLLH-UHFFFAOYSA-N 1 0 322.452 5.197 50 10 DKCARO CC[NH+](CC)Cc1cc(C(C)(C)C)cc(-c2ccccc2)c1O ZINC000001706301 180889930 /nfs/dbraw/zinc/88/99/30/180889930.db2.gz XAPKJTOWVOTWGP-UHFFFAOYSA-N 1 0 311.469 5.199 50 10 DKCARO CC(C)[C@H]([NH2+][C@@H](C)c1ccccc1)c1c(O)ccc2ccccc21 ZINC000002184556 563301743 /nfs/dbraw/zinc/30/17/43/563301743.db2.gz AJVDHIAZMGCWGJ-AOMKIAJQSA-N 1 0 319.448 5.593 50 10 DKCARO CCCCN(CCCC)c1ccc(/C=C/c2cc[n+](C)cc2)cc1 ZINC000002545330 563847386 /nfs/dbraw/zinc/84/73/86/563847386.db2.gz QRCQURXDVGWMDR-UHFFFAOYSA-N 1 0 323.504 5.088 50 10 DKCARO COc1ccc(Nc2c3ccccc3[nH+]c3ccccc32)cc1 ZINC000003877669 181051524 /nfs/dbraw/zinc/05/15/24/181051524.db2.gz QQQZGKVRDOCMAW-UHFFFAOYSA-N 1 0 300.361 5.140 50 10 biogenic DKCARO c1ccc2c(c1)cccc2Nc1c2ccccc2[nH+]c2ccccc21 ZINC000003892251 181053166 /nfs/dbraw/zinc/05/31/66/181053166.db2.gz VTCBETOUGRNVEV-UHFFFAOYSA-N 1 0 320.395 6.285 50 10 DKCARO Clc1ccccc1Nc1c2ccccc2[nH+]c2ccccc21 ZINC000003892252 181052801 /nfs/dbraw/zinc/05/28/01/181052801.db2.gz JWJNRFPYXGTVPU-UHFFFAOYSA-N 1 0 304.780 5.785 50 10 DKCARO O=[N+]([O-])c1ccccc1Nc1c2ccccc2[nH+]c2ccccc21 ZINC000003896840 181053797 /nfs/dbraw/zinc/05/37/97/181053797.db2.gz QEPQNYIXWTVWDP-UHFFFAOYSA-N 1 0 315.332 5.040 50 10 DKCARO O=[N+]([O-])c1cccc(Nc2c3ccccc3[nH+]c3ccccc32)c1 ZINC000003896841 181054057 /nfs/dbraw/zinc/05/40/57/181054057.db2.gz LOMJUIDZCZPNCP-UHFFFAOYSA-N 1 0 315.332 5.040 50 10 DKCARO Cc1ccc2[nH+]c3ccccc3c(Nc3ccc(Cl)cc3)c2c1 ZINC000003899427 181054324 /nfs/dbraw/zinc/05/43/24/181054324.db2.gz YSLUHKPWBLCVDX-UHFFFAOYSA-N 1 0 318.807 6.093 50 10 DKCARO Clc1cccc(Nc2c3ccccc3[nH+]c3ccccc32)c1 ZINC000003899977 181054217 /nfs/dbraw/zinc/05/42/17/181054217.db2.gz XNOGQBRATHMGLR-UHFFFAOYSA-N 1 0 304.780 5.785 50 10 DKCARO Cc1ccc(Nc2c3ccccc3[nH+]c3ccccc32)cc1Cl ZINC000003909543 181056947 /nfs/dbraw/zinc/05/69/47/181056947.db2.gz CUYJYBGGWXXVPO-UHFFFAOYSA-N 1 0 318.807 6.093 50 10 DKCARO Fc1ccc(Nc2c3ccccc3[nH+]c3ccccc32)c(F)c1 ZINC000003909546 181057113 /nfs/dbraw/zinc/05/71/13/181057113.db2.gz SOZKEJQQDVEALL-UHFFFAOYSA-N 1 0 306.315 5.410 50 10 DKCARO Clc1ccc(Nc2c3ccccc3[nH+]c3ccccc32)cc1 ZINC000003909553 181056978 /nfs/dbraw/zinc/05/69/78/181056978.db2.gz JXSYYGUUFOZUHJ-UHFFFAOYSA-N 1 0 304.780 5.785 50 10 DKCARO CCOc1ccc(Nc2c3ccccc3[nH+]c3ccccc32)cc1 ZINC000003953472 181058679 /nfs/dbraw/zinc/05/86/79/181058679.db2.gz XVEBRLBGCRNIRF-UHFFFAOYSA-N 1 0 314.388 5.530 50 10 DKCARO c1ccc2cc(Nc3c4ccccc4[nH+]c4ccccc43)ccc2c1 ZINC000003953483 181058893 /nfs/dbraw/zinc/05/88/93/181058893.db2.gz GHZUDPYZBCVLAV-UHFFFAOYSA-N 1 0 320.395 6.285 50 10 DKCARO COc1cccc(Nc2c3ccccc3[nH+]c3ccccc32)c1 ZINC000003953779 181058804 /nfs/dbraw/zinc/05/88/04/181058804.db2.gz KGQXALVHBONKAL-UHFFFAOYSA-N 1 0 300.361 5.140 50 10 DKCARO O=[N+]([O-])c1ccc(Nc2c3ccccc3[nH+]c3ccccc32)cc1 ZINC000004015369 181063226 /nfs/dbraw/zinc/06/32/26/181063226.db2.gz PAOOQRRWBZDBPN-UHFFFAOYSA-N 1 0 315.332 5.040 50 10 DKCARO C[C@@H](CCc1ccco1)Nc1c2ccccc2[nH+]c2ccccc21 ZINC000004047318 181066463 /nfs/dbraw/zinc/06/64/63/181066463.db2.gz XOGPDIWAQLSUDB-HNNXBMFYSA-N 1 0 316.404 5.414 50 10 biogenic DKCARO C[C@H](CCc1ccco1)Nc1c2ccccc2[nH+]c2ccccc21 ZINC000004047321 181066499 /nfs/dbraw/zinc/06/64/99/181066499.db2.gz XOGPDIWAQLSUDB-OAHLLOKOSA-N 1 0 316.404 5.414 50 10 biogenic DKCARO Cc1ccc(O)c(Nc2c3ccccc3[nH+]c3ccccc32)c1 ZINC000004168509 181080760 /nfs/dbraw/zinc/08/07/60/181080760.db2.gz RJGHPAYOFVCJQG-UHFFFAOYSA-N 1 0 300.361 5.146 50 10 DKCARO Cc1ccc2[nH+]c3ccccc3c(Nc3ccccc3Cl)c2c1 ZINC000004718280 181141857 /nfs/dbraw/zinc/14/18/57/181141857.db2.gz FLUGOOVAQMMDAW-UHFFFAOYSA-N 1 0 318.807 6.093 50 10 DKCARO CCCC[N@H+](C/C=C/c1ccc(N(C)C)cc1)Cc1ccccc1 ZINC000004980733 181183369 /nfs/dbraw/zinc/18/33/69/181183369.db2.gz UVGSMYUZMUIOJQ-FMIVXFBMSA-N 1 0 322.496 5.068 50 10 DKCARO Cc1[nH]c2ccccc2c1/C=C/C1=[N+](C)c2ccccc2C1(C)C ZINC000005767805 181282188 /nfs/dbraw/zinc/28/21/88/181282188.db2.gz HGBBCDZXYIAFHO-UHFFFAOYSA-O 1 0 315.440 5.196 50 10 DKCARO COc1cc(/N=N/c2ccc(C)cc2[N+](=O)[O-])c(C)cc1[N+]#N ZINC000006070708 181310867 /nfs/dbraw/zinc/31/08/67/181310867.db2.gz MNGIEBPLECQOJF-VHEBQXMUSA-N 1 0 312.309 5.120 50 10 DKCARO CC(C)(C)c1cc(C[NH+]2CCCCCC2)c(O)c(C(C)(C)C)c1 ZINC000006305154 563420848 /nfs/dbraw/zinc/42/08/48/563420848.db2.gz WFSPWUYZBSOXDB-UHFFFAOYSA-N 1 0 317.517 5.363 50 10 DKCARO COc1ccccc1Nc1c2ccccc2[nH+]c2ccccc21 ZINC000006663983 181367441 /nfs/dbraw/zinc/36/74/41/181367441.db2.gz BTEWJCAHJQYSKV-UHFFFAOYSA-N 1 0 300.361 5.140 50 10 DKCARO CC(C)[C@H]([NH2+][C@H](C)c1ccccc1)c1c(O)ccc2ccccc21 ZINC000006754464 257137943 /nfs/dbraw/zinc/13/79/43/257137943.db2.gz AJVDHIAZMGCWGJ-ZHRRBRCNSA-N 1 0 319.448 5.593 50 10 DKCARO CC(C)[C@@H]([NH2+][C@@H](C)c1ccccc1)c1c(O)ccc2ccccc21 ZINC000006754501 257137638 /nfs/dbraw/zinc/13/76/38/257137638.db2.gz AJVDHIAZMGCWGJ-KSFYIVLOSA-N 1 0 319.448 5.593 50 10 DKCARO CC(C)[C@@H]([NH2+][C@H](C)c1ccccc1)c1c(O)ccc2ccccc21 ZINC000006754502 257138069 /nfs/dbraw/zinc/13/80/69/257138069.db2.gz AJVDHIAZMGCWGJ-OPAMFIHVSA-N 1 0 319.448 5.593 50 10 DKCARO Cc1cc(O)c(C[N@H+]2CC=C(c3ccccc3)CC2)cc1C(C)C ZINC000007015775 563901160 /nfs/dbraw/zinc/90/11/60/563901160.db2.gz JXHDMMIHYVVZBH-UHFFFAOYSA-N 1 0 321.464 5.113 50 10 DKCARO CCOc1ccccc1Nc1c2ccccc2[nH+]c2ccccc21 ZINC000008042007 563946467 /nfs/dbraw/zinc/94/64/67/563946467.db2.gz BILSDFNDCMMYJV-UHFFFAOYSA-N 1 0 314.388 5.530 50 10 DKCARO Cc1nc(Nc2c3ccccc3[nH+]c3ccccc32)sc1C ZINC000009089918 563352363 /nfs/dbraw/zinc/35/23/63/563352363.db2.gz OPPJLZNJJZMKBK-UHFFFAOYSA-N 1 0 305.406 5.205 50 10 DKCARO CC[N@H+](Cc1ccccc1)Cc1cc(-c2ccccc2)ccc1O ZINC000012038353 563360779 /nfs/dbraw/zinc/36/07/79/563360779.db2.gz YWHOIWQHPNDQON-UHFFFAOYSA-N 1 0 317.432 5.081 50 10 DKCARO Cc1cc(O)c(C[N@@H+]2CCC[C@@H]2c2cccs2)cc1C(C)C ZINC000014077893 563558848 /nfs/dbraw/zinc/55/88/48/563558848.db2.gz PTVIFJDAPFMSHH-QGZVFWFLSA-N 1 0 315.482 5.223 50 10 DKCARO Cc1cc(O)c(C[N@@H+]2CCC[C@H]2c2cccs2)cc1C(C)C ZINC000014077895 563559001 /nfs/dbraw/zinc/55/90/01/563559001.db2.gz PTVIFJDAPFMSHH-KRWDZBQOSA-N 1 0 315.482 5.223 50 10 DKCARO Oc1ccc(-c2ccccc2)cc1C[NH2+]Cc1cccc(Cl)c1 ZINC000014991349 563404418 /nfs/dbraw/zinc/40/44/18/563404418.db2.gz JBAQUFJOWQCHKJ-UHFFFAOYSA-N 1 0 323.823 5.002 50 10 DKCARO c1nc2cc(Nc3c4ccccc4[nH+]c4ccccc43)ccc2[nH]1 ZINC000026841340 563882894 /nfs/dbraw/zinc/88/28/94/563882894.db2.gz AWWLLYZAVROLLZ-UHFFFAOYSA-N 1 0 310.360 5.008 50 10 DKCARO CC(=O)c1ccc(Nc2c3ccccc3[nH+]c3ccccc32)cc1 ZINC000029472827 563434750 /nfs/dbraw/zinc/43/47/50/563434750.db2.gz IKSDUCAEKHIKST-UHFFFAOYSA-N 1 0 312.372 5.334 50 10 DKCARO C[NH+](C)CC/C=C1\c2ccccc2Sc2ccc(Cl)cc21 ZINC000031261349 182610434 /nfs/dbraw/zinc/61/04/34/182610434.db2.gz WSPOMRSOLSGNFJ-VGOFMYFVSA-N 1 0 315.869 5.188 50 10 world DKCARO CN(C)c1cccc(Nc2c3ccccc3[nH+]c3ccccc32)c1 ZINC000031773376 563944801 /nfs/dbraw/zinc/94/48/01/563944801.db2.gz HMDFWFQPHCPJRG-UHFFFAOYSA-N 1 0 313.404 5.198 50 10 DKCARO Oc1ccc(Cl)cc1C[N@@H+]1CCCCC[C@@H]1c1cccs1 ZINC000033087112 563444243 /nfs/dbraw/zinc/44/42/43/563444243.db2.gz JTLUZRIXBYUMGL-OAHLLOKOSA-N 1 0 321.873 5.224 50 10 DKCARO Oc1ccc(Cl)cc1C[N@@H+]1CCCCC[C@H]1c1cccs1 ZINC000033087113 563444401 /nfs/dbraw/zinc/44/44/01/563444401.db2.gz JTLUZRIXBYUMGL-HNNXBMFYSA-N 1 0 321.873 5.224 50 10 DKCARO Fc1ccc(Nc2c3ccccc3[nH+]c3ccccc32)cc1Cl ZINC000033699751 182720507 /nfs/dbraw/zinc/72/05/07/182720507.db2.gz YYNYUUPJGUTEKR-UHFFFAOYSA-N 1 0 322.770 5.924 50 10 DKCARO C[C@@H](CCc1ccc2[nH+]c3ccccc3c(N)c2c1)CC(C)(C)C ZINC000096026559 563935197 /nfs/dbraw/zinc/93/51/97/563935197.db2.gz CWUNSTOXOGMSHX-HNNXBMFYSA-N 1 0 320.480 5.975 50 10 DKCARO C[C@H](CCc1ccc2[nH+]c3ccccc3c(N)c2c1)CC(C)(C)C ZINC000096026560 563935061 /nfs/dbraw/zinc/93/50/61/563935061.db2.gz CWUNSTOXOGMSHX-OAHLLOKOSA-N 1 0 320.480 5.975 50 10 DKCARO CCCCNc1c2ccccc2[nH+]c2c3ccccc3ccc12 ZINC000096026561 563935103 /nfs/dbraw/zinc/93/51/03/563935103.db2.gz WJWJNHINUDVKNS-UHFFFAOYSA-N 1 0 300.405 5.753 50 10 DKCARO C[N+](C)(C)c1ccc(/N=N/c2ccc(Br)cc2)cc1 ZINC000096191707 563935850 /nfs/dbraw/zinc/93/58/50/563935850.db2.gz TZWCHRGTGGPTNE-ISLYRVAYSA-N 1 0 319.226 5.061 50 10 DKCARO CC1=CC(N=Nc2ccccc2)=CC(=NNc2ccccc2)C1=O ZINC000102413386 563559399 /nfs/dbraw/zinc/55/93/99/563559399.db2.gz RPZZLBYXHLWEOJ-DQPVQCHKSA-N 1 0 316.364 6.531 50 10 DKCARO