smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1c2nc3cc(Cl)c(Cl)cc3n2c(C)c2ccccc12 ZINC000001638780 180882181 /nfs/dbraw/zinc/88/21/81/180882181.db2.gz STTZONQMPVMBOV-UHFFFAOYSA-N 0 0 315.203 5.564 1 5 DKBFRN Cn1c(-c2ccccc2)cc2c3ccsc3c3ccsc3c21 ZINC000001861772 180899763 /nfs/dbraw/zinc/89/97/63/180899763.db2.gz ITNNWRSCEHRMRR-UHFFFAOYSA-N 0 0 319.454 6.275 1 5 DKBFRN CCCCNc1nnc(NCCCC)c2cc3ccccc3cc21 ZINC000002010249 180905436 /nfs/dbraw/zinc/90/54/36/180905436.db2.gz BICRNIHGDJRZHF-UHFFFAOYSA-N 0 0 322.456 5.207 1 5 DKBFRN CCN(CC)c1ccc2cc3ccc(N(CC)CC)cc3[nH+]c2c1 ZINC000005139520 181208864 /nfs/dbraw/zinc/20/88/64/181208864.db2.gz AKEZAUUAKLJLRE-UHFFFAOYSA-N 0 0 321.468 5.080 1 5 DKBFRN c1ccc2cc3c(cc2c1)nc1c2ccccc2[nH]c2cccc3c21 ZINC000005940431 181299623 /nfs/dbraw/zinc/29/96/23/181299623.db2.gz NTROXJIODHYHAS-UHFFFAOYSA-N 0 0 318.379 6.176 1 5 DKBFRN COc1cc2c3ccccc3c(OC)c3ccc4cccc1c4c32 ZINC000006017932 181306212 /nfs/dbraw/zinc/30/62/12/181306212.db2.gz ZKDWUINEEFMCJX-UHFFFAOYSA-N 0 0 312.368 5.754 1 5 DKBFRN COc1ccc2ccc3c4ccccc4c(OC)c4ccc1c2c34 ZINC000006019015 181306121 /nfs/dbraw/zinc/30/61/21/181306121.db2.gz MGZUIFMCVYHRBW-UHFFFAOYSA-N 0 0 312.368 5.754 1 5 DKBFRN CCCCN(CCCC)c1cc(=O)c2ccc3ccccc3c2o1 ZINC000013676975 181877854 /nfs/dbraw/zinc/87/78/54/181877854.db2.gz HHQMAKWBMPQPJU-UHFFFAOYSA-N 0 0 323.436 5.353 1 5 DKBFRN CC1=CC(C)(C)Nc2ccc(-c3cc(F)cc([N+](=O)[O-])c3)cc21 ZINC000013780968 581092999 /nfs/dbraw/zinc/09/29/99/581092999.db2.gz FWUZRFHZKYRBHJ-UHFFFAOYSA-N 0 0 312.344 5.008 1 5 DKBFRN Cc1coc2c1c1nc(C)oc1c1c2ccc2c1CCCC2(C)C ZINC000014613230 560223076 /nfs/dbraw/zinc/22/30/76/560223076.db2.gz XIEAHUZPQQITDN-UHFFFAOYSA-N 0 0 319.404 5.958 1 5 biogenic,in-vitro DKBFRN Cc1coc2c1c1oc(C)nc1c1c2ccc2c1CCCC2(C)C ZINC000014690016 560224441 /nfs/dbraw/zinc/22/44/41/560224441.db2.gz RJEFBXFKZLHMNG-UHFFFAOYSA-N 0 0 319.404 5.958 1 5 biogenic,in-vitro DKBFRN Nc1cccc(-c2cccc3c2[nH]c2ccc4ccc(O)cc4c23)c1 ZINC000014945702 181977134 /nfs/dbraw/zinc/97/71/34/181977134.db2.gz HUTFUJBMULIPDT-UHFFFAOYSA-N 0 0 324.383 5.429 1 5 DKBFRN CCCCn1c2cc(O)ccc2c2ccc3cc(O)ccc3c21 ZINC000027302658 182467796 /nfs/dbraw/zinc/46/77/96/182467796.db2.gz JKAUTCJAFCZIHC-UHFFFAOYSA-N 0 0 305.377 5.159 1 5 DKBFRN c1ccc(Cn2c3ccccc3c3nc4ccccc4cc32)cc1 ZINC000039130313 183014216 /nfs/dbraw/zinc/01/42/16/183014216.db2.gz YELAFIFOXLGJKW-UHFFFAOYSA-N 0 0 308.384 5.391 1 5 DKBFRN c1ccc([C@@H]2Nc3ccc4cc5ccccc5nc4c3CO2)cc1 ZINC000040567667 183103925 /nfs/dbraw/zinc/10/39/25/183103925.db2.gz VUKMDNGUZFMBCL-OAQYLSRUSA-N 0 0 312.372 5.029 1 5 DKBFRN c1ccc([C@H]2Nc3ccc4cc5ccccc5nc4c3CO2)cc1 ZINC000040567669 183103854 /nfs/dbraw/zinc/10/38/54/183103854.db2.gz VUKMDNGUZFMBCL-NRFANRHFSA-N 0 0 312.372 5.029 1 5 DKBFRN Cc1cc(Sc2ccc([N+](=O)[O-])cc2)c(Cl)cc1Cl ZINC000040874199 183145246 /nfs/dbraw/zinc/14/52/46/183145246.db2.gz HFZYPHTTYCFJEF-UHFFFAOYSA-N 0 0 314.193 5.361 1 5 DKBFRN O=c1cc(-c2ccccc2)c2cc3c(cc2o1)oc1ccccc13 ZINC000040913972 183147954 /nfs/dbraw/zinc/14/79/54/183147954.db2.gz JUSZFTAGSHZRRE-UHFFFAOYSA-N 0 0 312.324 5.359 1 5 DKBFRN O=c1cc(-c2ccccc2)c2ccc3oc4ccccc4c3c2o1 ZINC000040915532 183147920 /nfs/dbraw/zinc/14/79/20/183147920.db2.gz MDCBJABYBXMZLT-UHFFFAOYSA-N 0 0 312.324 5.359 1 5 DKBFRN Cc1c2ccc3ccccc3c2c(C)c2c3ccccc3ccc12 ZINC000043676834 183379538 /nfs/dbraw/zinc/37/95/38/183379538.db2.gz BSSDJTZAIHVWAM-UHFFFAOYSA-N 0 0 306.408 6.916 1 5 DKBFRN c1ccc(Nc2c3c(nc4ccccc42)oc2ccccc23)cc1 ZINC000045285815 183495288 /nfs/dbraw/zinc/49/52/88/183495288.db2.gz XSGYSGDBVMAGNM-UHFFFAOYSA-N 0 0 310.356 5.878 1 5 DKBFRN O=Cc1c[nH]c2c1ccc1c3cc(-c4ccccc4)ccc3[nH]c12 ZINC000045288760 183494911 /nfs/dbraw/zinc/49/49/11/183494911.db2.gz MXUOJMMSWVSNGG-UHFFFAOYSA-N 0 0 310.356 5.282 1 5 DKBFRN Cc1cccc(C)c1-c1cc(=O)c2c(ccc3ccccc32)o1 ZINC000045357599 183500981 /nfs/dbraw/zinc/50/09/81/183500981.db2.gz ZPCAYLZYHOXXJR-UHFFFAOYSA-N 0 0 300.357 5.230 1 5 DKBFRN CCCCn1c2ccccc2c2c3ccccc3ccc2c1=O ZINC000049067882 183709940 /nfs/dbraw/zinc/70/99/40/183709940.db2.gz ZPSKISUXEAHVFQ-UHFFFAOYSA-N 0 0 301.389 5.108 1 5 DKBFRN CC1(C)C=Cc2c3c4cccc(O)c4oc3c3occc3c2O1 ZINC000064415692 184296437 /nfs/dbraw/zinc/29/64/37/184296437.db2.gz ZSMMKJRUHRQXAJ-UHFFFAOYSA-N 0 0 306.317 5.222 1 5 DKBFRN Clc1cccc(Nc2nc3ccccc3c3cnccc32)c1 ZINC000066104862 184389905 /nfs/dbraw/zinc/38/99/05/184389905.db2.gz WLTKVXUNZNPNRQ-UHFFFAOYSA-N 0 0 305.768 5.180 1 5 DKBFRN c1ccc([C@@H]2CC(c3c4ccccc4cc4ccccc43)=NN2)cc1 ZINC000071296417 190953904 /nfs/dbraw/zinc/95/39/04/190953904.db2.gz QJWINFIMUCWAJE-NRFANRHFSA-N 0 0 322.411 5.432 1 5 DKBFRN CC(C)CC[N+]([O-])(CCc1c[nH]c2ccccc12)CCC(C)C ZINC000071333417 717133228 /nfs/dbraw/zinc/13/32/28/717133228.db2.gz WFKOOIFWIKDLTA-UHFFFAOYSA-N 0 0 316.489 5.117 1 5 DKBFRN O=[N+]([O-])c1ccc(/C=C/c2ccc(-c3cccs3)s2)cc1 ZINC000072170617 191067843 /nfs/dbraw/zinc/06/78/43/191067843.db2.gz GTLAYKWRUWSFRN-VMPITWQZSA-N 0 0 313.403 5.555 1 5 DKBFRN O=C(c1ccco1)c1cc2c(ccc3ccccc32)oc1=S ZINC000084655024 192451393 /nfs/dbraw/zinc/45/13/93/192451393.db2.gz PWZREBZGZXEGKT-UHFFFAOYSA-N 0 0 306.342 5.139 1 5 DKBFRN CCCCCCNc1cccc(NCCCCCC)c1[N+](=O)[O-] ZINC000095604787 185382737 /nfs/dbraw/zinc/38/27/37/185382737.db2.gz CPOLITFWCDKZTI-UHFFFAOYSA-N 0 0 321.465 5.579 1 5 DKBFRN CCCCCCNc1ccc([N+](=O)[O-])c(NCCCCCC)c1 ZINC000095605021 185382776 /nfs/dbraw/zinc/38/27/76/185382776.db2.gz RDHQTTFSPVGCEL-UHFFFAOYSA-N 0 0 321.465 5.579 1 5 DKBFRN COc1ccc(-c2nc3c4ccoc4c4ccccc4c3[nH]2)cc1 ZINC000096928753 185392307 /nfs/dbraw/zinc/39/23/07/185392307.db2.gz SIBHHRUGKNSXQD-UHFFFAOYSA-N 0 0 314.344 5.138 1 5 DKBFRN COc1ccc(-c2cc3c(ccc4oc5ccccc5c34)o2)cc1 ZINC000096931840 185392605 /nfs/dbraw/zinc/39/26/05/185392605.db2.gz PQXFNFDFFCJHHF-UHFFFAOYSA-N 0 0 314.340 6.008 1 5 DKBFRN Fc1ccc(-c2cc3c(ccc4oc5ccccc5c34)o2)c(F)c1 ZINC000096931848 185392581 /nfs/dbraw/zinc/39/25/81/185392581.db2.gz HLRPTRJOGBSNSC-UHFFFAOYSA-N 0 0 320.294 6.277 1 5 DKBFRN Cc1ccc(-n2c3ccccc3c3ccc4ccccc4c32)cc1 ZINC000096937732 185392889 /nfs/dbraw/zinc/39/28/89/185392889.db2.gz MMABFBORKGXENW-UHFFFAOYSA-N 0 0 307.396 6.245 1 5 DKBFRN Cn1c2nc3ccccc3c-2c(Cl)c2c(Cl)cccc21 ZINC000101633780 193831147 /nfs/dbraw/zinc/83/11/47/193831147.db2.gz GMAXHWYIZQGKAG-UHFFFAOYSA-N 0 0 301.176 5.138 1 5 DKBFRN O=C(/C=C/c1c2ccccc2cc2ccccc21)N1CCCCC1 ZINC000103228243 185439650 /nfs/dbraw/zinc/43/96/50/185439650.db2.gz KKYZKXVQSGEMKB-OUKQBFOZSA-N 0 0 315.416 5.019 1 5 DKBFRN Clc1ccc(Cc2c3ccccc3nc3ccccc32)cc1 ZINC000147527642 186040098 /nfs/dbraw/zinc/04/00/98/186040098.db2.gz MDSINZWIUCYLPS-UHFFFAOYSA-N 0 0 303.792 5.632 1 5 DKBFRN O=c1c2ccccc2oc2ccc(-c3ccc4[nH]ccc4c3)cc21 ZINC000012476717 181766346 /nfs/dbraw/zinc/76/63/46/181766346.db2.gz QHBULSMFFXTEHH-UHFFFAOYSA-N 0 0 311.340 5.095 3 5 DKBFRN O=c1c2ccccc2oc2cc(-c3ccc4cc[nH]c4c3)ccc21 ZINC000061949557 184198484 /nfs/dbraw/zinc/19/84/84/184198484.db2.gz JFLLYGMYKINQPZ-UHFFFAOYSA-N 0 0 311.340 5.095 3 5 DKBFRN O=c1c2ccccc2oc2ccc(-c3ccc4cc[nH]c4c3)cc21 ZINC000061969059 184198916 /nfs/dbraw/zinc/19/89/16/184198916.db2.gz CVZTUHLCWOSNBE-UHFFFAOYSA-N 0 0 311.340 5.095 3 5 DKBFRN