smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(C2=Nc3c(=O)[nH]c(OC)nc3N[C@@H](c3ccccc3)C2)cc1 ZINC000005542971 204138724 /nfs/dbraw/zinc/13/87/24/204138724.db2.gz DVNAEUBGCBDOSE-QGZVFWFLSA-N 0 2 376.416 3.465 1 0 GGAFLN O=c1nc(CN2CC[C@H](O)C2)[nH]c2c3cc(-c4ccc(O)cc4)ccc3sc21 ZINC000045314712 205094651 /nfs/dbraw/zinc/09/46/51/205094651.db2.gz UPKYTOHUEMELIK-HNNXBMFYSA-N 0 2 393.468 3.489 1 0 GGAFLN O=C(O)c1cn(Cc2ccc(-c3ccc(F)cc3)nn2)c2c(F)cccc2c1=O ZINC000045338849 205095713 /nfs/dbraw/zinc/09/57/13/205095713.db2.gz DBZJHXZVIPETSQ-UHFFFAOYSA-N 0 2 393.349 3.483 1 0 GGAFLN O=C(O)c1cn(Cc2ccc(-c3cncc(F)c3)cn2)c2c(F)cccc2c1=O ZINC000045337723 205095940 /nfs/dbraw/zinc/09/59/40/205095940.db2.gz JDCVJROQLVBLRY-UHFFFAOYSA-N 0 2 393.349 3.483 1 0 GGAFLN COc1ccc(-c2coc3c(C/C=C(\C)CO)c(O)cc(=O)c-3c2O)cc1O ZINC000015251797 291128284 /nfs/dbraw/zinc/12/82/84/291128284.db2.gz UCKSAYIMWMIZQJ-QDEBKDIKSA-N 0 2 384.384 3.067 1 0 endogenous,in-man GGAFLN COc1ccc(-c2coc3c(C/C=C(\C)CO)c(O)cc(O)c3c2=O)cc1O ZINC000015251797 291128286 /nfs/dbraw/zinc/12/82/86/291128286.db2.gz UCKSAYIMWMIZQJ-QDEBKDIKSA-N 0 2 384.384 3.067 1 0 endogenous,in-man GGAFLN O=C([O-])C[C@@H]1CC(CNC(=O)CCNc2cccc[nH+]2)=CCc2ccccc21 ZINC000013819489 207000729 /nfs/dbraw/zinc/00/07/29/207000729.db2.gz QTQQUVKCPJYESZ-SFHVURJKSA-N 0 2 379.460 3.131 1 0 GGAFLN O=C([O-])[C@@H](CCCCn1c[nH+]c2c1NC=NC[C@@H]2O)Cc1ccc(Cl)cc1 ZINC000013807318 207001561 /nfs/dbraw/zinc/00/15/61/207001561.db2.gz OMOZKOPPDRRUQY-HOCLYGCPSA-N 0 2 390.871 3.138 1 0 GGAFLN O=C([O-])c1cc(CCn2c[nH+]c3c2NC=NC[C@H]3O)cc(-c2ccc(F)cc2)c1 ZINC000013807598 207001790 /nfs/dbraw/zinc/00/17/90/207001790.db2.gz AUOLPWSGNVUJJG-GOSISDBHSA-N 0 2 394.406 3.117 1 0 GGAFLN O=C(c1ccc(Cl)cc1Cl)c1ccc(-n2ncc(=O)[nH]c2=O)cc1Cl ZINC000025964006 207307340 /nfs/dbraw/zinc/30/73/40/207307340.db2.gz STDSVETYHZLIBJ-UHFFFAOYSA-N 0 2 396.617 3.112 1 0 GGAFLN CC1(n2cccc2)CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1 ZINC000027898823 207332447 /nfs/dbraw/zinc/33/24/47/207332447.db2.gz FIYCXADAGFKEEE-UHFFFAOYSA-N 0 2 399.397 3.350 1 0 GGAFLN CC(C)CCn1c2ccccc2[nH+]c1Cn1c2ccccc2n(CC(=O)[O-])c1=O ZINC000028569775 207345610 /nfs/dbraw/zinc/34/56/10/207345610.db2.gz UQYQVUHMBQUDEB-UHFFFAOYSA-N 0 2 392.459 3.332 1 0 GGAFLN O=c1c(NS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)cccn1O ZINC000029128959 207356755 /nfs/dbraw/zinc/35/67/55/207356755.db2.gz HULXBZPKHGNNND-UHFFFAOYSA-N 0 2 392.820 3.332 1 0 GGAFLN NS(=O)(=O)c1c(F)c(F)c(NC23CC4CC(CC(C4)C2)C3)c(F)c1F ZINC000095587760 208237167 /nfs/dbraw/zinc/23/71/67/208237167.db2.gz JWHCFABOVLDALW-UHFFFAOYSA-N 0 2 378.391 3.271 1 0 GGAFLN O=C(Nc1ccc(-n2cc[nH+]c2)cc1)C1=C([O-])[C@@H](CC2CCCCC2)CNC1=O ZINC000100076025 208371626 /nfs/dbraw/zinc/37/16/26/208371626.db2.gz AJDIONUYJCATIG-INIZCTEOSA-N 0 2 394.475 3.339 1 0 GGAFLN CCCc1nc2sc3c(c2c(=O)n1NC(=O)c1ccco1)CC(C)(C)OC3 ZINC000000971063 570740824 /nfs/dbraw/zinc/74/08/24/570740824.db2.gz GBIJWJNEGUUTDX-UHFFFAOYSA-N 0 2 387.461 3.239 3 0 GGAFLN CN(CCOc1ccc(C[C@@H]2SC(=O)NC2=O)cc1)c1nc2ccccc2o1 ZINC000001482422 581099482 /nfs/dbraw/zinc/09/94/82/581099482.db2.gz ZYKPNHFCNSVFNF-KRWDZBQOSA-N 0 2 397.456 3.237 1 0 in-vivo GGAFLN O=C([O-])[C@@H](CCCCn1c[nH+]c2c1NC=NC[C@@H]2O)Cc1cccc(Cl)c1 ZINC000013807309 210092683 /nfs/dbraw/zinc/09/26/83/210092683.db2.gz ILCBREXWAFCKSC-HOCLYGCPSA-N 0 2 390.871 3.138 1 0 GGAFLN CC(C)Cc1cc(-c2oc3cc(O)cc(OCCO)c3c(=O)c2O)ccc1O ZINC000085569471 291124671 /nfs/dbraw/zinc/12/46/71/291124671.db2.gz JOONRNNIBRATNC-UHFFFAOYSA-N 0 2 386.400 3.146 1 0 biogenic,in-vitro GGAFLN COC(=O)C(=C1OC(=O)C(c2ccc(OC)cc2)=C1O)c1ccc(OC)cc1 ZINC000095910757 291127376 /nfs/dbraw/zinc/12/73/76/291127376.db2.gz VEJPFWDEGBXEMC-ZPHPHTNESA-N 0 2 382.368 3.114 1 0 biogenic,in-vitro GGAFLN COc1cc(S(=O)(=O)Nc2nc(-c3ccc(N)cc3)cs2)ccc1Cl ZINC000001660969 209335650 /nfs/dbraw/zinc/33/56/50/209335650.db2.gz LZRDVOLZHYSDQR-UHFFFAOYSA-N 0 2 395.893 3.277 1 0 GGAFLN O=c1cc(-c2ccc(I)cc2)oc2cc(O)cc(O)c12 ZINC000072181729 211082053 /nfs/dbraw/zinc/08/20/53/211082053.db2.gz NAMLIVNJQKOMQA-UHFFFAOYSA-N 0 2 380.137 3.476 1 0 GGAFLN O=c1cc(O)cc2oc(-c3ccc(I)cc3)cc(O)c1-2 ZINC000072181729 211082058 /nfs/dbraw/zinc/08/20/58/211082058.db2.gz NAMLIVNJQKOMQA-UHFFFAOYSA-N 0 2 380.137 3.476 1 0 GGAFLN CCCCn1cc(C(=O)O)c(=O)c2ccc3c(nnn3Cc3ccccc3)c21 ZINC000066102424 211001379 /nfs/dbraw/zinc/00/13/79/211001379.db2.gz GLCDACSNUVCEFL-UHFFFAOYSA-N 0 2 376.416 3.293 1 0 GGAFLN O=C([O-])[C@H](CCCCn1c[nH+]c2c1NC=NC[C@@H]2O)Cc1cccc(Cl)c1 ZINC000013807313 221289875 /nfs/dbraw/zinc/28/98/75/221289875.db2.gz ILCBREXWAFCKSC-ZBFHGGJFSA-N 0 2 390.871 3.138 1 0 GGAFLN COc1c(O)c(Cc2cc[nH]c2)c2oc(-c3ccc(O)cc3)cc(O)c-2c1=O ZINC000103533415 291127608 /nfs/dbraw/zinc/12/76/08/291127608.db2.gz KETMWPXUTWABSJ-UHFFFAOYSA-N 0 2 378.360 3.290 1 0 biogenic,in-vitro GGAFLN COc1c(O)c2c(O)cc(-c3ccc(O)cc3)oc-2c(Cc2cc[nH]c2)c1=O ZINC000103533415 291127611 /nfs/dbraw/zinc/12/76/11/291127611.db2.gz KETMWPXUTWABSJ-UHFFFAOYSA-N 0 2 378.360 3.290 1 0 biogenic,in-vitro GGAFLN O=c1nc(CN2CC[C@H](O)C2)[nH]c2c3cc(-c4ccsc4)ccc3sc21 ZINC000045287395 205094337 /nfs/dbraw/zinc/09/43/37/205094337.db2.gz JZJFOEZBTQXBKQ-ZDUSSCGKSA-N 0 2 383.498 3.433 1 0 GGAFLN O=c1nc(CN2CC[C@H](O)C2)[nH]c2c3cc(-c4ccccc4)ccc3sc21 ZINC000045288163 205094508 /nfs/dbraw/zinc/09/45/08/205094508.db2.gz RVEDMOLIJBWGQX-HNNXBMFYSA-N 0 2 377.469 3.371 1 0 GGAFLN O=C(O)c1cn(Cc2ccc(-c3cccnc3)cn2)c2c(F)cccc2c1=O ZINC000045389065 205095533 /nfs/dbraw/zinc/09/55/33/205095533.db2.gz NOHQQPQDHAVWGT-UHFFFAOYSA-N 0 2 375.359 3.344 1 0 GGAFLN O=C(O)c1cn(Cc2cnc(-c3ccccc3)nc2)c2c(F)cccc2c1=O ZINC000045368042 205096665 /nfs/dbraw/zinc/09/66/65/205096665.db2.gz SKNHGBJADFDQDC-UHFFFAOYSA-N 0 2 375.359 3.344 1 0 GGAFLN COC(=O)C(=C1OC(=O)C(c2ccc(OC)cc2)=C1O)c1ccc(C(C)=O)cc1 ZINC000064447496 205189793 /nfs/dbraw/zinc/18/97/93/205189793.db2.gz OQEKHMRMVQTMKW-CZIZESTLSA-N 0 2 394.379 3.308 1 0 GGAFLN O=C(O)c1cn(C2CC2)c2c(F)c(N3Cc4cccnc4C3)c(F)cc2c1=O ZINC000026959278 207321690 /nfs/dbraw/zinc/32/16/90/207321690.db2.gz ZEIRRIXAYZFMKO-UHFFFAOYSA-N 0 2 383.354 3.228 1 0 GGAFLN O=C1CCC2(C(=O)NC(=O)NC2=O)N1c1ccc(Oc2cccc(Cl)c2)cc1 ZINC000028136744 207334324 /nfs/dbraw/zinc/33/43/24/207334324.db2.gz OBJUQGMKRHTFFQ-UHFFFAOYSA-N 0 2 399.790 3.204 1 0 GGAFLN COc1cc2[nH]c(=S)n(CCc3ccncc3)c(=O)c2cc1-c1cnco1 ZINC000028332677 207341087 /nfs/dbraw/zinc/34/10/87/207341087.db2.gz BXARZKAEXHGXNX-UHFFFAOYSA-N 0 2 380.429 3.360 1 0 GGAFLN Cc1c(Br)c(=O)oc2c(I)c(O)ccc12 ZINC000029132587 207354780 /nfs/dbraw/zinc/35/47/80/207354780.db2.gz MCBAQIXQBQAGFI-UHFFFAOYSA-N 0 2 380.963 3.174 1 0 GGAFLN Cc1cc(-c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OCC42CC2)cc(C)n1 ZINC000029415505 207362713 /nfs/dbraw/zinc/36/27/13/207362713.db2.gz FDJRTOBUZNGNNQ-UHFFFAOYSA-N 0 2 380.375 3.399 1 0 GGAFLN CN(CCOc1ccc(C[C@H]2SC(=O)NC2=O)cc1)c1nc2ccccc2o1 ZINC000003788928 581099484 /nfs/dbraw/zinc/09/94/84/581099484.db2.gz ZYKPNHFCNSVFNF-QGZVFWFLSA-N 0 2 397.456 3.237 1 0 in-vivo GGAFLN O=C([O-])[C@H](CCCCn1c[nH+]c2c1NC=NC[C@@H]2O)Cc1ccc(Cl)cc1 ZINC000013807322 210092036 /nfs/dbraw/zinc/09/20/36/210092036.db2.gz OMOZKOPPDRRUQY-ZBFHGGJFSA-N 0 2 390.871 3.138 1 0 GGAFLN COC(=O)c1[nH]c2ccc(Cl)cc2c1S(=O)(=O)c1ccccc1OC ZINC000013680304 210077842 /nfs/dbraw/zinc/07/78/42/210077842.db2.gz DDJKHMDMPYNIAY-UHFFFAOYSA-N 0 2 379.821 3.449 1 0 GGAFLN CCCCc1c(O)c2cccnc2n(-c2cc(OC)c(OC)c(OC)c2)c1=O ZINC000100818783 211392609 /nfs/dbraw/zinc/39/26/09/211392609.db2.gz SGVDSGYYJJSBGQ-UHFFFAOYSA-N 0 2 384.432 3.460 1 0 GGAFLN O=C(Nc1ccc(-n2cc[nH+]c2)cc1)C1=C([O-])[C@H](CC2CCCCC2)CNC1=O ZINC000100076023 211381291 /nfs/dbraw/zinc/38/12/91/211381291.db2.gz AJDIONUYJCATIG-MRXNPFEDSA-N 0 2 394.475 3.339 1 0 GGAFLN Cn1cc(-c2ccc(Cn3cc(C(=O)O)c(=O)c4c(F)cccc43)c(F)c2)cn1 ZINC000084668955 211172842 /nfs/dbraw/zinc/17/28/42/211172842.db2.gz IXQWDPOYUPQACG-UHFFFAOYSA-N 0 2 395.365 3.427 1 0 GGAFLN O=S(=O)(Nc1ccc2nc(-c3cccc(F)c3)nn2c1)c1ccccc1F ZINC000082082041 1410026586 /nfs/dbraw/zinc/02/65/86/1410026586.db2.gz JDDRCQHIMSMTKU-UHFFFAOYSA-N 0 2 386.383 3.475 1 0 GGAFLN COc1cccc(OC)c1C(=O)Nn1c(=O)c2ccccc2nc1C1CCC1 ZINC000001364999 212238196 /nfs/dbraw/zinc/23/81/96/212238196.db2.gz QDSQUCRGTZVSJM-UHFFFAOYSA-N 0 2 379.416 3.065 3 0 GGAFLN Cc1cc(Cl)nnc1NS(=O)(=O)c1cccc2c1cccc2N(C)C ZINC000000592398 212164190 /nfs/dbraw/zinc/16/41/90/212164190.db2.gz WTGLGALNVFXVHG-UHFFFAOYSA-N 0 2 376.869 3.458 1 0 GGAFLN COC(=O)c1ccc(C(=O)c2ccc3c(c2O)C(=O)c2c(O)cccc2C3)cc1 ZINC000013490533 221270060 /nfs/dbraw/zinc/27/00/60/221270060.db2.gz XCJIWWFRCQOJJD-UHFFFAOYSA-N 0 2 388.375 3.251 1 0 GGAFLN O=C([O-])C[C@H]1CC(CNC(=O)CCNc2cccc[nH+]2)=CCc2ccccc21 ZINC000013819492 221290799 /nfs/dbraw/zinc/29/07/99/221290799.db2.gz QTQQUVKCPJYESZ-GOSISDBHSA-N 0 2 379.460 3.131 1 0 GGAFLN O=c1[nH]c2ccccc2nc1-c1ccccc1NS(=O)(=O)c1cccs1 ZINC000095563505 222356371 /nfs/dbraw/zinc/35/63/71/222356371.db2.gz RPTVUYJCVYZVKE-UHFFFAOYSA-N 0 2 383.454 3.452 1 0 GGAFLN