smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@@H]1C[C@@H]2c3cccc4c3c(cn4CO)C[C@@H]2N(C)C1 ZINC000006266283 371889186 /nfs/dbraw/zinc/88/91/86/371889186.db2.gz ZRSYFDQOVJPDJB-XFJVYGCCSA-N 0 3 270.376 2.571 40 10 CFCBHN Cc1cc(N2CCCC2)c(F)cc1CN1CC[C@H](CO)C1 ZINC000012147831 371947661 /nfs/dbraw/zinc/94/76/61/371947661.db2.gz JAWARLOOLMLEGO-AWEZNQCLSA-N 0 3 292.398 2.549 40 10 CFCBHN Nc1cn(-c2c3ccccc3nc3ccccc32)nn1 ZINC000218797654 382790721 /nfs/dbraw/zinc/79/07/21/382790721.db2.gz FMVHDSGBQOTYQT-UHFFFAOYSA-N 0 3 261.288 2.551 40 10 CFCBHN Cc1ccsc1[C@H]1NCCc2cc(O)c(O)cc21 ZINC000003703031 393455566 /nfs/dbraw/zinc/45/55/66/393455566.db2.gz ITARWYYVLNICRL-ZDUSSCGKSA-N 0 3 261.346 2.703 40 10 CFCBHN Oc1cc2c(cc1O)[C@@H](Cc1ccccc1)NCC2 ZINC000004724964 275060668 /nfs/dbraw/zinc/06/06/68/275060668.db2.gz GGGSEBXTKMTNBW-CQSZACIVSA-N 0 3 255.317 2.527 40 10 CFCBHN C[NH2+][C@H](Cc1ccccc1)c1cccc(OC)c1[O-] ZINC000003953941 371825781 /nfs/dbraw/zinc/82/57/81/371825781.db2.gz MNKSJKLEOTWLDU-CQSZACIVSA-N 0 3 257.333 2.904 40 10 in-vitro CFCBHN Cc1ccc(O)c(CN(CCO)Cc2cccs2)c1 ZINC000013997534 372057054 /nfs/dbraw/zinc/05/70/54/372057054.db2.gz SLZZVCMSQYHBKW-UHFFFAOYSA-N 0 3 277.389 2.757 40 10 CFCBHN CCCn1cc(CNCc2ccc(N(C)C)cc2)c(C)n1 ZINC000256052695 190004229 /nfs/dbraw/zinc/00/42/29/190004229.db2.gz OHYZJMPOKYCOCK-UHFFFAOYSA-N 0 3 286.423 2.957 40 10 CFCBHN COCCNCc1cc(C)n(-c2ccc(OC)cc2)c1C ZINC000113704480 376028068 /nfs/dbraw/zinc/02/80/68/376028068.db2.gz NHUHDRRNXHBKEE-UHFFFAOYSA-N 0 3 288.391 2.839 40 10 CFCBHN CC[C@@H](C)NC(=O)C1CC[NH+](Cc2ccccc2[O-])CC1 ZINC000006500042 170207722 /nfs/dbraw/zinc/20/77/22/170207722.db2.gz YLFYDBCHMRQZHF-CYBMUJFWSA-N 0 3 290.407 2.519 40 10 CFCBHN CCCn1cc(CNCc2ccc(N(C)C)cc2)cn1 ZINC000116912507 376216573 /nfs/dbraw/zinc/21/65/73/376216573.db2.gz UTBDQSJEGAWFAU-UHFFFAOYSA-N 0 3 272.396 2.649 40 10 CFCBHN Nc1ccc(CN2CCN(c3ccccc3)CC2)cc1 ZINC000011850573 371931102 /nfs/dbraw/zinc/93/11/02/371931102.db2.gz HFSSYCWTIGVIPL-UHFFFAOYSA-N 0 3 267.376 2.591 40 10 CFCBHN COc1cccc(CNCc2ccc(F)s2)c1O ZINC000256054205 190005105 /nfs/dbraw/zinc/00/51/05/190005105.db2.gz VKMFVEZTSBIJAX-UHFFFAOYSA-N 0 3 267.325 2.891 40 10 CFCBHN Cc1ccsc1[C@@H]1NCCc2cc(O)c(O)cc21 ZINC000003703030 393455664 /nfs/dbraw/zinc/45/56/64/393455664.db2.gz ITARWYYVLNICRL-CYBMUJFWSA-N 0 3 261.346 2.703 40 10 CFCBHN CC(C)Cn1cc(CNCc2ccc(N(C)C)cc2)cn1 ZINC000256052472 519507172 /nfs/dbraw/zinc/50/71/72/519507172.db2.gz NLUOBNGJQAAQCI-UHFFFAOYSA-N 0 3 286.423 2.895 40 10 CFCBHN CCCn1cc(C[NH2+]Cc2ccccc2[O-])c(C)n1 ZINC000256052559 521653149 /nfs/dbraw/zinc/65/31/49/521653149.db2.gz NUXSIHKRPDNCRW-UHFFFAOYSA-N 0 3 259.353 2.597 40 10 CFCBHN COCCNCc1cc(C)n(-c2ccccc2F)c1C ZINC000223669380 382806060 /nfs/dbraw/zinc/80/60/60/382806060.db2.gz ARKZTVMHKQBFDN-UHFFFAOYSA-N 0 3 276.355 2.969 40 10 CFCBHN C[C@H]1C[C@@H]2c3cccc4c3c(cn4CO)C[C@@H]2N(C)C1 ZINC000006268336 371888752 /nfs/dbraw/zinc/88/87/52/371888752.db2.gz ZRSYFDQOVJPDJB-PEYYIBSZSA-N 0 3 270.376 2.571 40 10 CFCBHN C[C@@H]1C[C@H]2c3cccc4c3c(cn4CO)C[C@@H]2N(C)C1 ZINC000006266351 371888885 /nfs/dbraw/zinc/88/88/85/371888885.db2.gz ZRSYFDQOVJPDJB-WPGHFRTFSA-N 0 3 270.376 2.571 40 10 CFCBHN COCCNCc1cc(C)n(-c2cccc(OC)c2)c1C ZINC000223674455 382806293 /nfs/dbraw/zinc/80/62/93/382806293.db2.gz SDWOFLOJZFLZGF-UHFFFAOYSA-N 0 3 288.391 2.839 40 10 CFCBHN Cc1cc(N2CCCC2)c(F)cc1CN1CC[C@@H](CO)C1 ZINC000012147830 371947933 /nfs/dbraw/zinc/94/79/33/371947933.db2.gz JAWARLOOLMLEGO-CQSZACIVSA-N 0 3 292.398 2.549 40 10 CFCBHN C[NH2+][C@@H](Cc1ccccc1)c1cccc(OC)c1[O-] ZINC000001667182 371694200 /nfs/dbraw/zinc/69/42/00/371694200.db2.gz MNKSJKLEOTWLDU-AWEZNQCLSA-N 0 3 257.333 2.904 40 10 in-vitro CFCBHN CCn1cc(CNCc2ccc(N(C)C)cc2)c(C)n1 ZINC000020351234 171156193 /nfs/dbraw/zinc/15/61/93/171156193.db2.gz LFUNVLSIMFAQIX-UHFFFAOYSA-N 0 3 272.396 2.567 40 10 CFCBHN COCCNCc1cc(C)n(-c2ccc(F)cc2)c1C ZINC000223669995 382806315 /nfs/dbraw/zinc/80/63/15/382806315.db2.gz LFGPCMKMKZALIV-UHFFFAOYSA-N 0 3 276.355 2.969 40 10 CFCBHN COC(=O)CC1CCN(Cc2ccc(N(C)C)cc2)CC1 ZINC000015423838 372083340 /nfs/dbraw/zinc/08/33/40/372083340.db2.gz OHJFKCWMFAMCDN-UHFFFAOYSA-N 0 3 290.407 2.528 40 10 CFCBHN COCCNCc1cc(C)n(-c2ccccc2OC)c1C ZINC000113704239 376026801 /nfs/dbraw/zinc/02/68/01/376026801.db2.gz KZGDVGGIFXQZRU-UHFFFAOYSA-N 0 3 288.391 2.839 40 10 CFCBHN c1ccc2oc(-c3ccc(N4CCNCC4)cc3)nc2c1 ZINC000002527239 296629154 /nfs/dbraw/zinc/62/91/54/296629154.db2.gz LCMNDMOKEJXAOT-UHFFFAOYSA-N 0 3 279.343 2.904 40 10 CFCBHN Oc1cc2c(cc1O)[C@H](Cc1ccccc1)NCC2 ZINC000004724966 275060781 /nfs/dbraw/zinc/06/07/81/275060781.db2.gz GGGSEBXTKMTNBW-AWEZNQCLSA-N 0 3 255.317 2.527 40 10 CFCBHN Nc1ccc(OCCN2CCc3ccccc3C2)cc1 ZINC000019731845 393483014 /nfs/dbraw/zinc/48/30/14/393483014.db2.gz XEEMYGPAQINEGD-UHFFFAOYSA-N 0 3 268.360 2.706 40 10 CFCBHN CC(C)Cn1cc(C[NH2+]Cc2ccccc2[O-])cn1 ZINC000256055200 190005289 /nfs/dbraw/zinc/00/52/89/190005289.db2.gz ZQQLPGPTWITBQL-UHFFFAOYSA-N 0 3 259.353 2.535 40 10 CFCBHN c1ccc(CN2Cc3ccc(N4CCNCC4)cc3C2)cc1 ZINC000009873791 346225661 /nfs/dbraw/zinc/22/56/61/346225661.db2.gz MHBNQCJBKZSCEC-UHFFFAOYSA-N 0 3 293.414 2.612 40 10 CFCBHN C[C@H]1C[C@H]2c3cccc4c3c(cn4CO)C[C@@H]2N(C)C1 ZINC000001575225 371682990 /nfs/dbraw/zinc/68/29/90/371682990.db2.gz ZRSYFDQOVJPDJB-PJODQICGSA-N 0 3 270.376 2.571 40 10 CFCBHN CC[C@H](C)NC(=O)C1CC[NH+](Cc2ccccc2[O-])CC1 ZINC000006500168 170207830 /nfs/dbraw/zinc/20/78/30/170207830.db2.gz YLFYDBCHMRQZHF-ZDUSSCGKSA-N 0 3 290.407 2.519 40 10 CFCBHN