smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Fc1cccc(C[N@@H+]2C[C@@H]3CCN(C[C@H]4CCCO4)C[C@@H]3C2)c1 ZINC000247524098 257119786 /nfs/dbraw/zinc/11/97/86/257119786.db2.gz MNBMJASGVQHPBW-YQVWRLOYSA-N 1 3 318.436 2.758 10 0 DFAEHO Fc1cccc(C[N@H+]2C[C@@H]3CCN(C[C@H]4CCCO4)C[C@@H]3C2)c1 ZINC000247524098 257119787 /nfs/dbraw/zinc/11/97/87/257119787.db2.gz MNBMJASGVQHPBW-YQVWRLOYSA-N 1 3 318.436 2.758 10 0 DFAEHO Fc1cccc(C[N@@H+]2C[C@@H]3CCN(C[C@@H]4CCCO4)C[C@H]3C2)c1 ZINC000503716642 257210036 /nfs/dbraw/zinc/21/00/36/257210036.db2.gz MNBMJASGVQHPBW-LNLFQRSKSA-N 1 3 318.436 2.758 10 0 DFAEHO Fc1cccc(C[N@H+]2C[C@@H]3CCN(C[C@@H]4CCCO4)C[C@H]3C2)c1 ZINC000503716642 257210037 /nfs/dbraw/zinc/21/00/37/257210037.db2.gz MNBMJASGVQHPBW-LNLFQRSKSA-N 1 3 318.436 2.758 10 0 DFAEHO C[C@H](CN(C)Cc1ccccc1)NC(=O)C[C@@H]1CCCC[C@@H]1[NH3+] ZINC000261558174 146240815 /nfs/dbraw/zinc/24/08/15/146240815.db2.gz XYKXIEPRFXKXEO-NJAFHUGGSA-N 1 3 317.477 2.531 10 0 DFAEHO CC(C)(C)C1CCC(NCc2nnc(C3CC[NH2+]CC3)[nH]2)CC1 ZINC000333626863 271381833 /nfs/dbraw/zinc/38/18/33/271381833.db2.gz VEMOCHWYGQPDKE-UHFFFAOYSA-N 1 3 319.497 2.966 10 0 DFAEHO CC(C)CN1CCN([C@H](C[NH3+])c2c(F)cccc2Cl)CC1 ZINC000020179729 182194686 /nfs/dbraw/zinc/19/46/86/182194686.db2.gz LSSYXZPKMQJIGU-OAHLLOKOSA-N 1 3 313.848 2.753 10 0 DFAEHO C[NH2+][C@@H](C)c1ccc(OCCN(C)C)c(Br)c1 ZINC000061699553 184183966 /nfs/dbraw/zinc/18/39/66/184183966.db2.gz KDRRUXBZQBJCNV-JTQLQIEISA-N 1 3 301.228 2.670 10 0 DFAEHO Cc1cccc(CN2CC[C@@H]3[C@@H](CO[C@@H]3C[N@@H+](C)C(C)C)C2)n1 ZINC000503717727 257208116 /nfs/dbraw/zinc/20/81/16/257208116.db2.gz AGQIIPAFGUAVFK-BHIYHBOVSA-N 1 3 317.477 2.567 10 0 DFAEHO Cc1cccc(CN2CC[C@@H]3[C@@H](CO[C@@H]3C[N@H+](C)C(C)C)C2)n1 ZINC000503717727 257208118 /nfs/dbraw/zinc/20/81/18/257208118.db2.gz AGQIIPAFGUAVFK-BHIYHBOVSA-N 1 3 317.477 2.567 10 0 DFAEHO Cc1ccc(N2C[C@@H]([NH2+]C3CCN(C(C)C)CC3)CC2=O)cc1 ZINC000065428328 184343510 /nfs/dbraw/zinc/34/35/10/184343510.db2.gz DMBPZIDHYQRMLZ-KRWDZBQOSA-N 1 3 315.461 2.563 10 0 DFAEHO CN1CCC(c2ccccc2)(c2cc(CC[NH3+])ccc2O)CC1 ZINC000584641898 337380129 /nfs/dbraw/zinc/38/01/29/337380129.db2.gz UDCQDQXLDLUPFP-UHFFFAOYSA-N 1 3 310.441 2.905 10 0 DFAEHO Cc1cc(CC[NH3+])ccc1N1CCN(Cc2ccccc2)CC1 ZINC000071666352 191001811 /nfs/dbraw/zinc/00/18/11/191001811.db2.gz KSEKRHMOJBMSOO-UHFFFAOYSA-N 1 3 309.457 2.818 10 0 DFAEHO CCCC(=O)Nc1cccc(C2CCN(CCC[NH3+])CC2)c1 ZINC000139778938 398886438 /nfs/dbraw/zinc/88/64/38/398886438.db2.gz NQQXATNNNZQXFH-UHFFFAOYSA-N 1 3 303.450 2.953 10 0 DFAEHO CC(C)N1CCN(c2ccc(-c3ccc(C[NH3+])cc3)cn2)CC1 ZINC000088343391 398434722 /nfs/dbraw/zinc/43/47/22/398434722.db2.gz LIFORQBUDPQORQ-UHFFFAOYSA-N 1 3 310.445 2.738 10 0 DFAEHO CCN(CC)[C@@H](CNC(=O)[C@@H]1CCC[C@@H]1C[NH3+])c1ccccc1 ZINC000262009953 146322365 /nfs/dbraw/zinc/32/23/65/146322365.db2.gz WINZATVMULRDOI-KURKYZTESA-N 1 3 317.477 2.561 10 0 DFAEHO C[NH+](C)[C@@H]1CCN([C@@H](CN)c2cccc(Cl)c2Cl)C1 ZINC000062964657 184262899 /nfs/dbraw/zinc/26/28/99/184262899.db2.gz BOZHKRUEBGOOSS-MFKMUULPSA-N 1 3 302.249 2.629 10 0 DFAEHO Cc1ccc(N2C[C@H]([NH2+]C3CCN(C(C)C)CC3)CC2=O)cc1 ZINC000065428324 184343675 /nfs/dbraw/zinc/34/36/75/184343675.db2.gz DMBPZIDHYQRMLZ-QGZVFWFLSA-N 1 3 315.461 2.563 10 0 DFAEHO CC(C)C[NH2+]CCCCN1CCN(Cc2ccccc2)CC1 ZINC000120865683 195253653 /nfs/dbraw/zinc/25/36/53/195253653.db2.gz IQWYVBLHMKJQPY-UHFFFAOYSA-N 1 3 303.494 2.830 10 0 DFAEHO CN(CC[NH2+]Cc1ccccc1)[C@H]1CCN(Cc2ccccc2)C1 ZINC000307409624 398511646 /nfs/dbraw/zinc/51/16/46/398511646.db2.gz IFYNQLPJACJCAM-NRFANRHFSA-N 1 3 323.484 2.983 10 0 DFAEHO CC[NH+](CC)CCOc1ccc(Br)cc1CN ZINC000020483467 182223023 /nfs/dbraw/zinc/22/30/23/182223023.db2.gz GDCDGEIEZSBNKS-UHFFFAOYSA-N 1 3 301.228 2.628 10 0 DFAEHO C[NH+](C)CCn1cccc1[C@@H](N)c1ccc(Br)cc1 ZINC000011848791 425713535 /nfs/dbraw/zinc/71/35/35/425713535.db2.gz DNSCGJFCTRMXEA-HNNXBMFYSA-N 1 3 322.250 2.860 10 0 DFAEHO C[NH+](C)CC1CCN([C@H](CN)c2ccc(Cl)s2)CC1 ZINC000042391906 183263458 /nfs/dbraw/zinc/26/34/58/183263458.db2.gz DRHXKOXOTMPSEL-GFCCVEGCSA-N 1 3 301.887 2.675 10 0 DFAEHO C[NH+](C)[C@H]1CCN([C@@H](CN)c2cccc(Cl)c2Cl)C1 ZINC000062964658 184263016 /nfs/dbraw/zinc/26/30/16/184263016.db2.gz BOZHKRUEBGOOSS-GWCFXTLKSA-N 1 3 302.249 2.629 10 0 DFAEHO COc1cc2c(cc1OCCC[NH+]1CCCC1)NC(=N)C2(C)C ZINC000103245002 425941060 /nfs/dbraw/zinc/94/10/60/425941060.db2.gz CYTHNKDOLVBSLE-UHFFFAOYSA-N 1 3 317.433 2.840 10 0 DFAEHO [NH3+]CC[C@H]1CN(Cc2ccccc2)CCN1Cc1ccccc1 ZINC000261367051 398428705 /nfs/dbraw/zinc/42/87/05/398428705.db2.gz FBTMYVBLVCQSMC-FQEVSTJZSA-N 1 3 309.457 2.722 10 0 DFAEHO CC(C)CN1CCN([C@@H](C[NH3+])c2c(F)cccc2Cl)CC1 ZINC000020179727 182194523 /nfs/dbraw/zinc/19/45/23/182194523.db2.gz LSSYXZPKMQJIGU-HNNXBMFYSA-N 1 3 313.848 2.753 10 0 DFAEHO CNCc1cc(Br)ccc1OCC[NH+]1CCCC1 ZINC000019777132 182147968 /nfs/dbraw/zinc/14/79/68/182147968.db2.gz CDQUXHYFMPMOMR-UHFFFAOYSA-N 1 3 313.239 2.643 10 0 DFAEHO C[C@H]([NH3+])c1ccc(OC2CCN(C)CC2)c(Br)c1 ZINC000061699693 184184017 /nfs/dbraw/zinc/18/40/17/184184017.db2.gz UGWNIIQJDONJBE-JTQLQIEISA-N 1 3 313.239 2.942 10 0 DFAEHO C[C@@]1(CN2CCC(c3ncc(C(F)(F)F)[nH]3)CC2)CC[NH2+]C1 ZINC000261943011 146306957 /nfs/dbraw/zinc/30/69/57/146306957.db2.gz DZGZKZOCAPOGNN-CQSZACIVSA-N 1 3 316.371 2.608 10 0 DFAEHO [NH3+]C[C@@H](c1c(F)cccc1Cl)N1CCN(CC2CC2)CC1 ZINC000020179733 182194519 /nfs/dbraw/zinc/19/45/19/182194519.db2.gz SPHJBZHNHODIBU-HNNXBMFYSA-N 1 3 311.832 2.507 10 0 DFAEHO CN(CC[NH2+]Cc1ccccc1)[C@@H]1CCN(Cc2ccccc2)C1 ZINC000307409625 398511636 /nfs/dbraw/zinc/51/16/36/398511636.db2.gz IFYNQLPJACJCAM-OAQYLSRUSA-N 1 3 323.484 2.983 10 0 DFAEHO [NH3+]CC[C@@H]1CN(Cc2ccccc2)CCN1Cc1ccccc1 ZINC000196216752 426542888 /nfs/dbraw/zinc/54/28/88/426542888.db2.gz FBTMYVBLVCQSMC-HXUWFJFHSA-N 1 3 309.457 2.722 10 0 DFAEHO CNCc1nc2cc(C(F)(F)F)ccc2n1CCC[NH+](C)C ZINC000040404369 183062068 /nfs/dbraw/zinc/06/20/68/183062068.db2.gz GNUSPLRRTVZCOL-UHFFFAOYSA-N 1 3 314.355 2.726 10 0 DFAEHO C[C@@H]([NH3+])c1ccc(OC2CCN(C)CC2)c(Br)c1 ZINC000061699694 184184020 /nfs/dbraw/zinc/18/40/20/184184020.db2.gz UGWNIIQJDONJBE-SNVBAGLBSA-N 1 3 313.239 2.942 10 0 DFAEHO CN(C)CCN(C)[C@@H]1CCC[N@H+](CCCc2ccccc2)C1 ZINC000019771208 182145454 /nfs/dbraw/zinc/14/54/54/182145454.db2.gz MFELLWVUFSFTBC-LJQANCHMSA-N 1 3 303.494 2.577 10 0 DFAEHO CN(C)CCN(C)[C@@H]1CCC[N@@H+](CCCc2ccccc2)C1 ZINC000019771208 182145456 /nfs/dbraw/zinc/14/54/56/182145456.db2.gz MFELLWVUFSFTBC-LJQANCHMSA-N 1 3 303.494 2.577 10 0 DFAEHO Cc1cccc(CN2CC[C@@H]3[C@H](CO[C@@H]3C[N@@H+](C)C(C)C)C2)n1 ZINC000503717728 257208795 /nfs/dbraw/zinc/20/87/95/257208795.db2.gz AGQIIPAFGUAVFK-QXAKKESOSA-N 1 3 317.477 2.567 10 0 DFAEHO Cc1cccc(CN2CC[C@@H]3[C@H](CO[C@@H]3C[N@H+](C)C(C)C)C2)n1 ZINC000503717728 257208796 /nfs/dbraw/zinc/20/87/96/257208796.db2.gz AGQIIPAFGUAVFK-QXAKKESOSA-N 1 3 317.477 2.567 10 0 DFAEHO Fc1cccc(C[N@@H+]2C[C@@H]3CCN(C[C@H]4CCCO4)C[C@H]3C2)c1 ZINC000503716641 257209285 /nfs/dbraw/zinc/20/92/85/257209285.db2.gz MNBMJASGVQHPBW-JENIJYKNSA-N 1 3 318.436 2.758 10 0 DFAEHO Fc1cccc(C[N@H+]2C[C@@H]3CCN(C[C@H]4CCCO4)C[C@H]3C2)c1 ZINC000503716641 257209286 /nfs/dbraw/zinc/20/92/86/257209286.db2.gz MNBMJASGVQHPBW-JENIJYKNSA-N 1 3 318.436 2.758 10 0 DFAEHO CN(C)CCC[N@H+](C)CCOc1ccc(Br)cc1 ZINC000111141619 194394980 /nfs/dbraw/zinc/39/49/80/194394980.db2.gz SWQDZXVHPFKPDC-UHFFFAOYSA-N 1 3 315.255 2.711 10 0 DFAEHO CN(C)CCC[N@@H+](C)CCOc1ccc(Br)cc1 ZINC000111141619 194394981 /nfs/dbraw/zinc/39/49/81/194394981.db2.gz SWQDZXVHPFKPDC-UHFFFAOYSA-N 1 3 315.255 2.711 10 0 DFAEHO Cc1c(F)cccc1NC(=O)CNCCCC[NH+]1CCCC1 ZINC000065380594 184331869 /nfs/dbraw/zinc/33/18/69/184331869.db2.gz PJYVSMZIDZEXFH-UHFFFAOYSA-N 1 3 307.413 2.538 10 0 DFAEHO C[C@@H]1CCc2nc(CN3CCC4(C3)CC[NH2+]CC4)sc2C1 ZINC000261677355 146257737 /nfs/dbraw/zinc/25/77/37/146257737.db2.gz AAZOLMMXLJZCCQ-CYBMUJFWSA-N 1 3 305.491 2.843 10 0 DFAEHO C[C@]1(CN2CCC(c3ncc(C(F)(F)F)[nH]3)CC2)CC[NH2+]C1 ZINC000261943010 146306866 /nfs/dbraw/zinc/30/68/66/146306866.db2.gz DZGZKZOCAPOGNN-AWEZNQCLSA-N 1 3 316.371 2.608 10 0 DFAEHO COCCCN(C)CC[C@@H]([NH3+])c1ccc(Br)cc1 ZINC000062035556 184203046 /nfs/dbraw/zinc/20/30/46/184203046.db2.gz SDOOUZLRVMOJNJ-CQSZACIVSA-N 1 3 315.255 2.807 10 0 DFAEHO Cc1cc(CN2CC[C@@H](C3CC[NH+](CC(C)C)CC3)C2)[nH]n1 ZINC000012433434 425727224 /nfs/dbraw/zinc/72/72/24/425727224.db2.gz JAVMXIGHATZJIV-QGZVFWFLSA-N 1 3 304.482 2.908 10 0 DFAEHO Cc1cc(CN2CC[C@@H](C3CC[NH+](CC(C)C)CC3)C2)n[nH]1 ZINC000012433434 425727227 /nfs/dbraw/zinc/72/72/27/425727227.db2.gz JAVMXIGHATZJIV-QGZVFWFLSA-N 1 3 304.482 2.908 10 0 DFAEHO c1nc(-c2ccccn2)sc1CN1CCC2(C1)CC[NH2+]CC2 ZINC000261999293 146319685 /nfs/dbraw/zinc/31/96/85/146319685.db2.gz LDCMMORZASFPPZ-UHFFFAOYSA-N 1 3 314.458 2.781 10 0 DFAEHO COCCCN(C)CC[C@H]([NH3+])c1ccc(Br)cc1 ZINC000062035555 184202652 /nfs/dbraw/zinc/20/26/52/184202652.db2.gz SDOOUZLRVMOJNJ-AWEZNQCLSA-N 1 3 315.255 2.807 10 0 DFAEHO CC(C)C(=O)Nc1cccc(C2CCN(CCC[NH3+])CC2)c1 ZINC000138626161 398878985 /nfs/dbraw/zinc/87/89/85/398878985.db2.gz NEXZNIYTIFLZDY-UHFFFAOYSA-N 1 3 303.450 2.809 10 0 DFAEHO C[NH+](C)CC1CCN([C@@H](CN)c2ccc(Cl)s2)CC1 ZINC000042391903 183263578 /nfs/dbraw/zinc/26/35/78/183263578.db2.gz DRHXKOXOTMPSEL-LBPRGKRZSA-N 1 3 301.887 2.675 10 0 DFAEHO Fc1cccc(C[N@@H+]2C[C@@H]3CCN(C[C@@H]4CCCO4)C[C@@H]3C2)c1 ZINC000247524092 257119605 /nfs/dbraw/zinc/11/96/05/257119605.db2.gz MNBMJASGVQHPBW-SCTDSRPQSA-N 1 3 318.436 2.758 10 0 DFAEHO Fc1cccc(C[N@H+]2C[C@@H]3CCN(C[C@@H]4CCCO4)C[C@@H]3C2)c1 ZINC000247524092 257119607 /nfs/dbraw/zinc/11/96/07/257119607.db2.gz MNBMJASGVQHPBW-SCTDSRPQSA-N 1 3 318.436 2.758 10 0 DFAEHO [NH3+]C[C@H](c1c(F)cccc1Cl)N1CCN(CC2CC2)CC1 ZINC000020179731 182194617 /nfs/dbraw/zinc/19/46/17/182194617.db2.gz SPHJBZHNHODIBU-OAHLLOKOSA-N 1 3 311.832 2.507 10 0 DFAEHO CC[NH+]1CCC(N(C)[C@H](CN)c2ccc(Cl)s2)CC1 ZINC000042615573 183291530 /nfs/dbraw/zinc/29/15/30/183291530.db2.gz HWCOLJQLMVFDCK-GFCCVEGCSA-N 1 3 301.887 2.817 10 0 DFAEHO C[NH+](C)CCn1cccc1[C@H](N)c1ccc(Br)cc1 ZINC000011848792 425713175 /nfs/dbraw/zinc/71/31/75/425713175.db2.gz DNSCGJFCTRMXEA-OAHLLOKOSA-N 1 3 322.250 2.860 10 0 DFAEHO CCC[C@@H](N)C(=O)Nc1ccc(OCC[NH+]2CCCCC2)cc1 ZINC000182576139 283451529 /nfs/dbraw/zinc/45/15/29/283451529.db2.gz UVURDPDLVXOMOL-QGZVFWFLSA-N 1 3 319.449 2.617 10 0 DFAEHO Cc1cc(CN2CC[C@H](C3CC[NH+](CC(C)C)CC3)C2)[nH]n1 ZINC000012433435 425727708 /nfs/dbraw/zinc/72/77/08/425727708.db2.gz JAVMXIGHATZJIV-KRWDZBQOSA-N 1 3 304.482 2.908 10 0 DFAEHO Cc1cc(CN2CC[C@H](C3CC[NH+](CC(C)C)CC3)C2)n[nH]1 ZINC000012433435 425727712 /nfs/dbraw/zinc/72/77/12/425727712.db2.gz JAVMXIGHATZJIV-KRWDZBQOSA-N 1 3 304.482 2.908 10 0 DFAEHO CN(C)CCN(C)[C@H]1CCC[N@H+](CCCc2ccccc2)C1 ZINC000019771209 182145539 /nfs/dbraw/zinc/14/55/39/182145539.db2.gz MFELLWVUFSFTBC-IBGZPJMESA-N 1 3 303.494 2.577 10 0 DFAEHO CN(C)CCN(C)[C@H]1CCC[N@@H+](CCCc2ccccc2)C1 ZINC000019771209 182145540 /nfs/dbraw/zinc/14/55/40/182145540.db2.gz MFELLWVUFSFTBC-IBGZPJMESA-N 1 3 303.494 2.577 10 0 DFAEHO CN1CCCN([C@@H](C[NH3+])c2cccc(Cl)c2Cl)CC1 ZINC000021513703 182276293 /nfs/dbraw/zinc/27/62/93/182276293.db2.gz DVUDFZJVLLLWLG-ZDUSSCGKSA-N 1 3 302.249 2.631 10 0 DFAEHO Cc1cccc(CN2CC[C@H]3[C@H](C[N@@H+](C)C(C)C)OC[C@@H]3C2)n1 ZINC000503717729 257208904 /nfs/dbraw/zinc/20/89/04/257208904.db2.gz AGQIIPAFGUAVFK-UHOSZYNNSA-N 1 3 317.477 2.567 10 0 DFAEHO Cc1cccc(CN2CC[C@H]3[C@H](C[N@H+](C)C(C)C)OC[C@@H]3C2)n1 ZINC000503717729 257208905 /nfs/dbraw/zinc/20/89/05/257208905.db2.gz AGQIIPAFGUAVFK-UHOSZYNNSA-N 1 3 317.477 2.567 10 0 DFAEHO C[C@H]1CCc2nc(CN3CCC4(C3)CC[NH2+]CC4)sc2C1 ZINC000261677358 146257782 /nfs/dbraw/zinc/25/77/82/146257782.db2.gz AAZOLMMXLJZCCQ-ZDUSSCGKSA-N 1 3 305.491 2.843 10 0 DFAEHO CC(C)[NH2+]C[C@H]1CCN(C2CCN(Cc3ccccc3)CC2)C1 ZINC000076530579 185020098 /nfs/dbraw/zinc/02/00/98/185020098.db2.gz JXJCNUFOAPQOGM-LJQANCHMSA-N 1 3 315.505 2.971 10 0 DFAEHO CC[NH+]1CCC(N(C)[C@@H](CN)c2ccc(Cl)s2)CC1 ZINC000042615572 183291421 /nfs/dbraw/zinc/29/14/21/183291421.db2.gz HWCOLJQLMVFDCK-LBPRGKRZSA-N 1 3 301.887 2.817 10 0 DFAEHO C[NH2+][C@H](C)c1ccc(OCCN(C)C)c(Br)c1 ZINC000061699554 184183790 /nfs/dbraw/zinc/18/37/90/184183790.db2.gz KDRRUXBZQBJCNV-SNVBAGLBSA-N 1 3 301.228 2.670 10 0 DFAEHO CC[NH+](CC)CCOc1ccc(Br)cc1CNC ZINC000019777176 182147518 /nfs/dbraw/zinc/14/75/18/182147518.db2.gz ITZCSRIKDPCNJO-UHFFFAOYSA-N 1 3 315.255 2.889 10 0 DFAEHO CCC[NH2+]Cc1ccc(OCCN(C)C)c(Br)c1 ZINC000062701608 184247907 /nfs/dbraw/zinc/24/79/07/184247907.db2.gz WPTKXEWMVBYIJK-UHFFFAOYSA-N 1 3 315.255 2.889 10 0 DFAEHO