smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC1=[NH+][C@@H]2CCCc3nc4ccccc4c(c32)N1 ZINC000000012063 168138071 /nfs/dbraw/zinc/13/80/71/168138071.db2.gz SJZMSTAIWFGFOK-GFCCVEGCSA-N 1 2 237.306 3.265 1 0 BGAFLO CC1=[NH+][C@H]2CCCc3nc4ccccc4c(c32)N1 ZINC000003806818 168137769 /nfs/dbraw/zinc/13/77/69/168137769.db2.gz SJZMSTAIWFGFOK-LBPRGKRZSA-N 1 2 237.306 3.265 1 0 BGAFLO c1ccc2cc(N3CCCCC3)[nH+]cc2c1 ZINC000005175309 487516208 /nfs/dbraw/zinc/51/62/08/487516208.db2.gz HBHQYAQRBBKZCM-UHFFFAOYSA-N 1 2 212.296 3.225 1 0 BGAFLO Cc1nc(NC(C)C)cc(-c2ccccc2)[nH+]1 ZINC000012016443 180015747 /nfs/dbraw/zinc/01/57/47/180015747.db2.gz AFDGDCXZKBUQBL-UHFFFAOYSA-N 1 2 227.311 3.272 1 0 BGAFLO COc1cccc2[nH+]cn(-c3ccccc3)c21 ZINC000013782590 175307945 /nfs/dbraw/zinc/30/79/45/175307945.db2.gz IUSGVJIKISFUGU-UHFFFAOYSA-N 1 2 224.263 3.034 1 0 BGAFLO COc1cc2[nH+]cn(-c3ccccc3)c2cc1C ZINC000013798322 175028294 /nfs/dbraw/zinc/02/82/94/175028294.db2.gz WPXHLCRXNRVXOL-UHFFFAOYSA-N 1 2 238.290 3.343 1 0 BGAFLO Cc1cc2c(cc1O)[nH+]cn2-c1ccccc1 ZINC000013798325 178291558 /nfs/dbraw/zinc/29/15/58/178291558.db2.gz UIFBZRWGJYZWIJ-UHFFFAOYSA-N 1 2 224.263 3.040 1 0 BGAFLO CCc1sc(C(C)C)nc1Cc1c[nH]c[nH+]1 ZINC000013802730 172129733 /nfs/dbraw/zinc/12/97/33/172129733.db2.gz MFNJALQXAGAEPP-UHFFFAOYSA-N 1 2 235.356 3.143 1 0 BGAFLO CCc1nc([C@@H](C)c2c[nH]c[nH+]2)c(CC)s1 ZINC000013802739 172003103 /nfs/dbraw/zinc/00/31/03/172003103.db2.gz CCHUDGDIMFXMNF-QMMMGPOBSA-N 1 2 235.356 3.143 1 0 BGAFLO CCc1nc([C@H](C)c2c[nH]c[nH+]2)c(CC)s1 ZINC000013802741 172007427 /nfs/dbraw/zinc/00/74/27/172007427.db2.gz CCHUDGDIMFXMNF-MRVPVSSYSA-N 1 2 235.356 3.143 1 0 BGAFLO c1[nH]cc(Cc2cccc(-c3ccccn3)c2)[nH+]1 ZINC000014979043 183379714 /nfs/dbraw/zinc/37/97/14/183379714.db2.gz KNNVBHWBIFXMDF-UHFFFAOYSA-N 1 2 235.290 3.063 1 0 BGAFLO c1[nH]cc(Cc2cccc(-c3ccncc3)c2)[nH+]1 ZINC000014979045 183354747 /nfs/dbraw/zinc/35/47/47/183354747.db2.gz IIPGNQAIZQFUPT-UHFFFAOYSA-N 1 2 235.290 3.063 1 0 BGAFLO Cc1ccc2c([nH+]1)C[C@H](C(C)(C)O)CC[C@H]2C ZINC000015265309 560229925 /nfs/dbraw/zinc/22/99/25/560229925.db2.gz LWYMRLDOLMZJGZ-ZYHUDNBSSA-N 1 2 233.355 3.217 1 0 biogenic,in-vitro BGAFLO c1c[nH]c(CNc2ccc3ccccc3[nH+]2)c1 ZINC000028566740 183327619 /nfs/dbraw/zinc/32/76/19/183327619.db2.gz PODSKRBRVVDCTK-UHFFFAOYSA-N 1 2 223.279 3.175 1 0 BGAFLO C=C(c1cc(Cl)ccc1OC)n1cc[nH+]c1 ZINC000028763521 188283851 /nfs/dbraw/zinc/28/38/51/188283851.db2.gz LWBJLVRIXOMHDF-UHFFFAOYSA-N 1 2 234.686 3.064 1 0 BGAFLO C=C(c1ccccc1OCCC)n1cc[nH+]c1 ZINC000028765111 188283889 /nfs/dbraw/zinc/28/38/89/188283889.db2.gz BESPVPRECSRBAX-UHFFFAOYSA-N 1 2 228.295 3.191 1 0 BGAFLO C=C(c1ccc(Cl)cc1OC)n1cc[nH+]c1 ZINC000028765113 188110237 /nfs/dbraw/zinc/11/02/37/188110237.db2.gz XDCAHIRQFZBTOH-UHFFFAOYSA-N 1 2 234.686 3.064 1 0 BGAFLO C=C(c1ccccc1OCC(C)C)n1cc[nH+]c1 ZINC000028766196 188110546 /nfs/dbraw/zinc/11/05/46/188110546.db2.gz XBMRNKYMZBXMMY-UHFFFAOYSA-N 1 2 242.322 3.437 1 0 BGAFLO c1[nH]cc(Cc2nc(-c3ccccc3)cs2)[nH+]1 ZINC000029344888 183381595 /nfs/dbraw/zinc/38/15/95/183381595.db2.gz TVRYIDIUBFYXFE-UHFFFAOYSA-N 1 2 241.319 3.124 1 0 in-vivo BGAFLO Cc1ccc(C2Sc3cccc[n+]3C2=O)cc1 ZINC000029405763 178345172 /nfs/dbraw/zinc/34/51/72/178345172.db2.gz HYPGSRCPWZEPJQ-UHFFFAOYSA-O 1 2 242.323 3.168 1 0 BGAFLO Cc1cc[n+]2c(c1)SC(c1ccccc1)C2=O ZINC000029413276 178309308 /nfs/dbraw/zinc/30/93/08/178309308.db2.gz ZRWOHOVJBJEQSM-UHFFFAOYSA-O 1 2 242.323 3.168 1 0 BGAFLO Cc1cccc2[n+]1C(=O)C(c1ccccc1)S2 ZINC000029413279 179234673 /nfs/dbraw/zinc/23/46/73/179234673.db2.gz XRHLPOPUYPBNCT-UHFFFAOYSA-O 1 2 242.323 3.168 1 0 BGAFLO C(\c1ccc[nH]1)=C1\CCC[NH+]=C1c1cccnc1 ZINC000038764780 188290449 /nfs/dbraw/zinc/29/04/49/188290449.db2.gz VXCPXMSTSWKZMK-ZRDIBKRKSA-N 1 2 237.306 3.076 1 0 BGAFLO C(\c1ccccn1)=C1\CCC[NH+]=C1c1cccnc1 ZINC000040846387 188293086 /nfs/dbraw/zinc/29/30/86/188293086.db2.gz ODEMQGBVMXIXHZ-ACCUITESSA-N 1 2 249.317 3.143 1 0 BGAFLO Cc1cc2c(c3cc[nH+]cc3n2C)c(C)c1O ZINC000040862018 178283964 /nfs/dbraw/zinc/28/39/64/178283964.db2.gz JCDJPCUBMGHYGU-UHFFFAOYSA-N 1 2 226.279 3.049 1 0 BGAFLO CCNc1cc(C)[nH+]c(Nc2ccc(F)cc2)n1 ZINC000045202488 170172067 /nfs/dbraw/zinc/17/20/67/170172067.db2.gz BAEKHZZBCGDKGV-UHFFFAOYSA-N 1 2 246.289 3.100 1 0 BGAFLO CCNc1cc(C)[nH+]c(Nc2ccc(C)cc2)n1 ZINC000045230366 170172176 /nfs/dbraw/zinc/17/21/76/170172176.db2.gz QYDQCFXNANSPBJ-UHFFFAOYSA-N 1 2 242.326 3.269 1 0 BGAFLO Cc1cc(NC(C)C)nc(Nc2ccccc2)[nH+]1 ZINC000045353518 178153555 /nfs/dbraw/zinc/15/35/55/178153555.db2.gz YYDOZXMZTWEDBW-UHFFFAOYSA-N 1 2 242.326 3.349 1 0 BGAFLO CCn1c2cc(O)ccc2c2cc[nH+]c(C)c21 ZINC000049803510 172148374 /nfs/dbraw/zinc/14/83/74/172148374.db2.gz PFFOZZWZWUMENS-UHFFFAOYSA-N 1 2 226.279 3.223 1 0 BGAFLO Cc1ccccc1-c1cccc2[nH+]ccn21 ZINC000063539573 179237172 /nfs/dbraw/zinc/23/71/72/179237172.db2.gz KKBGOEDJXYSSBS-UHFFFAOYSA-N 1 2 208.264 3.310 1 0 BGAFLO CC1(C)[C@@H]2c3ccccc3C[C@@]21c1c[nH]c[nH+]1 ZINC000064540324 188129766 /nfs/dbraw/zinc/12/97/66/188129766.db2.gz JWXMKFUDAOLJCY-DZGCQCFKSA-N 1 2 224.307 3.027 1 0 BGAFLO c1cn(Cc2ccc(-c3ccccc3)o2)c[nH+]1 ZINC000066112098 183379588 /nfs/dbraw/zinc/37/95/88/183379588.db2.gz DVJZZOQICDSXPO-UHFFFAOYSA-N 1 2 224.263 3.191 1 0 BGAFLO O=Cc1ccc([C@H](C[NH+]2CC2)C2CCCC2)cc1 ZINC000085547965 560072168 /nfs/dbraw/zinc/07/21/68/560072168.db2.gz IUGIJIIGPACYBP-MRXNPFEDSA-N 1 2 243.350 3.089 1 0 biogenic,in-vitro BGAFLO CC(C)N(Cc1c[nH]c[nH+]1)c1ccccc1Cl ZINC000095561381 188146834 /nfs/dbraw/zinc/14/68/34/188146834.db2.gz DKGKODPQOYSUGC-UHFFFAOYSA-N 1 2 249.745 3.478 1 0 BGAFLO CC(C)N(Cc1c[nH+]c[nH]1)c1ccccc1Cl ZINC000095561381 188146832 /nfs/dbraw/zinc/14/68/32/188146832.db2.gz DKGKODPQOYSUGC-UHFFFAOYSA-N 1 2 249.745 3.478 1 0 BGAFLO CC(C)N(Cc1[nH]cc[nH+]1)c1ccc(Cl)cc1 ZINC000095562395 188320705 /nfs/dbraw/zinc/32/07/05/188320705.db2.gz ALZKWJTZAKQPSG-UHFFFAOYSA-N 1 2 249.745 3.478 1 0 BGAFLO CC(C)N(Cc1c[nH]c[nH+]1)c1ccc(Cl)cc1 ZINC000095563099 188319944 /nfs/dbraw/zinc/31/99/44/188319944.db2.gz AOHLEOYTKMSKPD-UHFFFAOYSA-N 1 2 249.745 3.478 1 0 BGAFLO CC(C)N(Cc1c[nH+]c[nH]1)c1ccc(Cl)cc1 ZINC000095563099 188319943 /nfs/dbraw/zinc/31/99/43/188319943.db2.gz AOHLEOYTKMSKPD-UHFFFAOYSA-N 1 2 249.745 3.478 1 0 BGAFLO CCN1c2ccccc2C(C2=[NH+]CCCC2)C1=O ZINC000101655422 172146145 /nfs/dbraw/zinc/14/61/45/172146145.db2.gz OYIKBEGJVACNMN-UHFFFAOYSA-N 1 2 242.322 3.340 1 0 BGAFLO O=C1Nc2ccccc2C1C1=[NH+]CCCCC1 ZINC000101756512 183253179 /nfs/dbraw/zinc/25/31/79/183253179.db2.gz SCIAMDMLNUMNAD-UHFFFAOYSA-N 1 2 228.295 3.237 1 0 BGAFLO [18F]C[C@@]12[NH2+][C@@H](Cc3ccccc31)c1ccccc12 ZINC000102030262 183316486 /nfs/dbraw/zinc/31/64/86/183316486.db2.gz LGHXZBIPTSRPJL-OGCJYYDJSA-N 1 2 238.296 3.100 1 0 BGAFLO [18F]C[C@]12[NH2+][C@H](Cc3ccccc31)c1ccccc12 ZINC000102030264 183316693 /nfs/dbraw/zinc/31/66/93/183316693.db2.gz LGHXZBIPTSRPJL-RPGDRRAESA-N 1 2 238.296 3.100 1 0 BGAFLO COc1cccc(-c2c[nH+]cn2C(C)C)c1 ZINC000103177394 175235515 /nfs/dbraw/zinc/23/55/15/175235515.db2.gz YVLNXAXMPKNZNM-UHFFFAOYSA-N 1 2 216.284 3.140 1 0 BGAFLO Cc1cc2[nH+]cn(C(C)(C)C)c2cc1C ZINC000103280274 178304621 /nfs/dbraw/zinc/30/46/21/178304621.db2.gz UYUOYQFYKAVWLS-UHFFFAOYSA-N 1 2 202.301 3.408 1 0 BGAFLO CCc1[nH+]c2ccccc2c(OC(C)=O)c1C ZINC000103288949 172013587 /nfs/dbraw/zinc/01/35/87/172013587.db2.gz WFEINEPAMRBKRJ-UHFFFAOYSA-N 1 2 229.279 3.031 1 0 BGAFLO CCc1[nH+]c2ccc(F)cc2c(OC(C)=O)c1C ZINC000103290314 172012453 /nfs/dbraw/zinc/01/24/53/172012453.db2.gz MRIVBHZSBLWDDP-UHFFFAOYSA-N 1 2 247.269 3.170 1 0 BGAFLO C=Cc1[nH+]c2ccccc2c(OC(C)=O)c1C ZINC000103290318 188323580 /nfs/dbraw/zinc/32/35/80/188323580.db2.gz ALSWNJRAYUSQLX-UHFFFAOYSA-N 1 2 227.263 3.112 1 0 BGAFLO CC(C)Nc1nc(NC(C)C)c2ccccc2[nH+]1 ZINC000169337308 167150323 /nfs/dbraw/zinc/15/03/23/167150323.db2.gz QZKKOAUDAAQXQR-UHFFFAOYSA-N 1 2 244.342 3.270 1 0 BGAFLO CC(C)Nc1nc(NC2CC2)[nH+]c2ccccc21 ZINC000169337310 167150468 /nfs/dbraw/zinc/15/04/68/167150468.db2.gz QVASBLVHCZSGLO-UHFFFAOYSA-N 1 2 242.326 3.024 1 0 BGAFLO CC(C)Nc1nc(NC2CC2)c2ccccc2[nH+]1 ZINC000169337315 167150659 /nfs/dbraw/zinc/15/06/59/167150659.db2.gz JGOKGRZNELDKNH-UHFFFAOYSA-N 1 2 242.326 3.024 1 0 BGAFLO Clc1cccc2cn(-c3[nH]cc[nH+]3)cc21 ZINC000205411058 348511480 /nfs/dbraw/zinc/51/14/80/348511480.db2.gz GFKRJROHQHWYTL-UHFFFAOYSA-N 1 2 217.659 3.007 2 0 BGAFLO c1cc2cc(-c3cccc4[nH+]ccn43)ccc2[nH]1 ZINC000061903459 183328751 /nfs/dbraw/zinc/32/87/51/183328751.db2.gz LDJQEHCTVPFEJQ-UHFFFAOYSA-N 1 2 233.274 3.483 3 0 BGAFLO COc1ccc(-c2ccc3[nH+]ccn3c2)cc1 ZINC000061927151 175034091 /nfs/dbraw/zinc/03/40/91/175034091.db2.gz RSRKBKYTXZLGFU-UHFFFAOYSA-N 1 2 224.263 3.010 3 0 BGAFLO