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]c2ccccc2c1[C@@H](c1ccc(N(C)C)cc1)N1CCN(C)CC1 ZINC000020507293 570919087 /nfs/dbraw/zinc/91/90/87/570919087.db2.gz DNFCODBYPOQNDL-HSZRJFAPSA-N 0 3 362.521 3.879 40 10 FHCBHN COc1cc(CN2CCC(Cn3ccnc3C)CC2)ccc1N1CCCC1 ZINC000072391766 571189937 /nfs/dbraw/zinc/18/99/37/571189937.db2.gz KWVOSYATNFQJAO-UHFFFAOYSA-N 0 3 368.525 3.713 40 10 FHCBHN CN(C)c1ccc(CN2CCC(c3noc(-c4ccccn4)n3)CC2)cc1 ZINC000012222358 570729590 /nfs/dbraw/zinc/72/95/90/570729590.db2.gz BMILYOUOVIJDHD-UHFFFAOYSA-N 0 3 363.465 3.577 40 10 FHCBHN C[C@@H](NC(=O)CC1CCN(C)CC1)c1ccc(N2CCC[C@H](C)C2)cc1 ZINC000260559669 570817638 /nfs/dbraw/zinc/81/76/38/570817638.db2.gz HYJJINIPNBUMDQ-ZWKOTPCHSA-N 0 3 357.542 3.832 40 10 FHCBHN CN(C)c1ccc([C@@H](c2cc3c(cc2[O-])OCO3)[NH+]2CCCCC2)cc1 ZINC000003053297 204076821 /nfs/dbraw/zinc/07/68/21/204076821.db2.gz IWOZRLGQTHWMKK-NRFANRHFSA-N 0 3 354.450 3.762 40 10 FHCBHN CCOc1ccc([O-])c(C[N@H+]2[C@@H]3CC[C@H]2CC(O)(c2cccc(F)c2)C3)c1 ZINC000012345563 570738672 /nfs/dbraw/zinc/73/86/72/570738672.db2.gz CUCCKFQYYJLJQF-QIDMFYOTSA-N 0 3 371.452 3.945 40 10 FHCBHN CCOc1ccc([O-])c(C[N@@H+]2[C@@H]3CC[C@H]2CC(O)(c2cccc(F)c2)C3)c1 ZINC000012345563 570738675 /nfs/dbraw/zinc/73/86/75/570738675.db2.gz CUCCKFQYYJLJQF-QIDMFYOTSA-N 0 3 371.452 3.945 40 10 FHCBHN C[C@@H](NC(=O)CC1CCN(C)CC1)c1ccc(N2CCC[C@@H](C)C2)cc1 ZINC000216904518 525080236 /nfs/dbraw/zinc/08/02/36/525080236.db2.gz HYJJINIPNBUMDQ-QZTJIDSGSA-N 0 3 357.542 3.832 40 10 FHCBHN COc1ccc(C[N@@H+]2CCC[C@@H](c3onc4c3C[C@H](C)CC4)C2)c([O-])c1 ZINC000019497163 570890084 /nfs/dbraw/zinc/89/00/84/570890084.db2.gz CGIHACVCGZTFRF-GDBMZVCRSA-N 0 3 356.466 3.893 40 10 FHCBHN COc1ccc(C[N@H+]2CCC[C@@H](c3onc4c3C[C@H](C)CC4)C2)c([O-])c1 ZINC000019497163 570890086 /nfs/dbraw/zinc/89/00/86/570890086.db2.gz CGIHACVCGZTFRF-GDBMZVCRSA-N 0 3 356.466 3.893 40 10 FHCBHN C[C@H](NC(=O)CC1CCN(C)CC1)c1ccc(N2CCC[C@H](C)C2)cc1 ZINC000260559666 570817459 /nfs/dbraw/zinc/81/74/59/570817459.db2.gz HYJJINIPNBUMDQ-ROUUACIJSA-N 0 3 357.542 3.832 40 10 FHCBHN CN(C)CCN(Cc1ccncc1)Cc1ccc(N2CCCCC2)cc1 ZINC000019582555 570895411 /nfs/dbraw/zinc/89/54/11/570895411.db2.gz PGFAKGJDCMFOQN-UHFFFAOYSA-N 0 3 352.526 3.636 40 10 FHCBHN CN(C)c1ccc([C@H](c2cc3c(cc2[O-])OCO3)[NH+]2CCCCC2)cc1 ZINC000001586975 570502192 /nfs/dbraw/zinc/50/21/92/570502192.db2.gz IWOZRLGQTHWMKK-OAQYLSRUSA-N 0 3 354.450 3.762 40 10 FHCBHN COc1ccc([C@@H](c2cc3c(cc2O)OCO3)N2CCCCC2)cc1OC ZINC000006411729 207138763 /nfs/dbraw/zinc/13/87/63/207138763.db2.gz IVAFIHXRSKJQPF-NRFANRHFSA-N 0 3 371.433 3.713 40 10 FHCBHN COc1ccc(C[N@@H+]2CCC[C@H](c3onc4c3C[C@@H](C)CC4)C2)c([O-])c1 ZINC000036735078 208170787 /nfs/dbraw/zinc/17/07/87/208170787.db2.gz CGIHACVCGZTFRF-HOCLYGCPSA-N 0 3 356.466 3.893 40 10 FHCBHN COc1ccc(C[N@H+]2CCC[C@H](c3onc4c3C[C@@H](C)CC4)C2)c([O-])c1 ZINC000036735078 208170793 /nfs/dbraw/zinc/17/07/93/208170793.db2.gz CGIHACVCGZTFRF-HOCLYGCPSA-N 0 3 356.466 3.893 40 10 FHCBHN C[C@H](NC(=O)CC1CCN(C)CC1)c1ccc(N2CCC(C)CC2)cc1 ZINC000216904338 524925783 /nfs/dbraw/zinc/92/57/83/524925783.db2.gz XTOPDNOXMFSQKW-SFHVURJKSA-N 0 3 357.542 3.832 40 10 FHCBHN O=C(NCc1ccc(N2CCCCC2)cc1)[C@@H]1CCN1C1CCCCC1 ZINC000035317090 570642264 /nfs/dbraw/zinc/64/22/64/570642264.db2.gz MYWOLCSMSKOTNB-NRFANRHFSA-N 0 3 355.526 3.700 40 10 FHCBHN Cc1[nH]c2ccccc2c1[C@H](c1ccc(N(C)C)cc1)N1CCN(C)CC1 ZINC000020507291 570919275 /nfs/dbraw/zinc/91/92/75/570919275.db2.gz DNFCODBYPOQNDL-QHCPKHFHSA-N 0 3 362.521 3.879 40 10 FHCBHN c1coc(-c2nnc(SCCN3CCCCC3)nc2-c2ccco2)c1 ZINC000001221511 210336959 /nfs/dbraw/zinc/33/69/59/210336959.db2.gz AEDUBGFNSLJMHV-UHFFFAOYSA-N 0 3 356.451 3.970 40 10 FHCBHN [O-]c1cc(CN2COc3ccccc32)c(O)cc1C[NH2+]C1CCCCC1 ZINC000001680958 210365947 /nfs/dbraw/zinc/36/59/47/210365947.db2.gz CPMLUMHOWQPOBZ-UHFFFAOYSA-N 0 3 354.450 3.877 40 10 in-vitro FHCBHN COc1ccc([C@H](c2cc3c(cc2O)OCO3)N2CCCCC2)cc1OC ZINC000001586971 210359461 /nfs/dbraw/zinc/35/94/61/210359461.db2.gz IVAFIHXRSKJQPF-OAQYLSRUSA-N 0 3 371.433 3.713 40 10 FHCBHN C[C@H](NC(=O)CC1CCN(C)CC1)c1ccc(N2CCC[C@@H](C)C2)cc1 ZINC000216904553 524927072 /nfs/dbraw/zinc/92/70/72/524927072.db2.gz HYJJINIPNBUMDQ-MSOLQXFVSA-N 0 3 357.542 3.832 40 10 FHCBHN CCOc1ccc2nc3cc(I)ccc3c(N)c2c1 ZINC000005663476 570632580 /nfs/dbraw/zinc/63/25/80/570632580.db2.gz RBCPTFNPNBHEDY-UHFFFAOYSA-N 0 3 364.186 3.974 40 10 FHCBHN COc1ccc(C[N@@H+]2CCC[C@H](c3onc4c3C[C@H](C)CC4)C2)c([O-])c1 ZINC000019497164 211225419 /nfs/dbraw/zinc/22/54/19/211225419.db2.gz CGIHACVCGZTFRF-ZBFHGGJFSA-N 0 3 356.466 3.893 40 10 FHCBHN COc1ccc(C[N@H+]2CCC[C@H](c3onc4c3C[C@H](C)CC4)C2)c([O-])c1 ZINC000019497164 211225424 /nfs/dbraw/zinc/22/54/24/211225424.db2.gz CGIHACVCGZTFRF-ZBFHGGJFSA-N 0 3 356.466 3.893 40 10 FHCBHN Cc1nccn1C[C@@H]1CCCN(Cc2ccc(N3CCCC3)c(F)c2)C1 ZINC000019659113 211243461 /nfs/dbraw/zinc/24/34/61/211243461.db2.gz YINUDLQMVKPWBF-LJQANCHMSA-N 0 3 356.489 3.843 40 10 FHCBHN COc1cc(CC[NH2+]Cc2ccccc2[O-])c(OC)cc1Br ZINC000299817292 210041909 /nfs/dbraw/zinc/04/19/09/210041909.db2.gz RSUNJYKZRKIBNB-UHFFFAOYSA-N 0 3 366.255 3.504 40 10 in-vitro FHCBHN O=c1oc2ccc(Cl)cc2n1C1CC[NH+](Cc2ccccc2[O-])CC1 ZINC000013266968 220061971 /nfs/dbraw/zinc/06/19/71/220061971.db2.gz DMODYWYSNPMMRE-UHFFFAOYSA-N 0 3 358.825 3.791 40 10 FHCBHN CCc1ccc(O)c(CN2CCN(Cc3cc(CC)ccc3O)CC2)c1 ZINC000019365166 220253532 /nfs/dbraw/zinc/25/35/32/220253532.db2.gz YELIGAGKEBUKIC-UHFFFAOYSA-N 0 3 354.494 3.540 40 10 FHCBHN Cc1ccc([O-])c(C[NH+]2CCC(c3noc(-c4ccccn4)n3)CC2)c1 ZINC000012668510 220017162 /nfs/dbraw/zinc/01/71/62/220017162.db2.gz JIIGHUPFOWVSEH-UHFFFAOYSA-N 0 3 350.422 3.525 40 10 FHCBHN CN(C)c1ccc(CN2CC[C@H](c3nnc(Cc4ccccc4)o3)C2)cc1 ZINC000049169824 221021199 /nfs/dbraw/zinc/02/11/99/221021199.db2.gz UOYKXMQBMLPNBS-IBGZPJMESA-N 0 3 362.477 3.716 40 10 biogenic,in-vitro FHCBHN C[C@@H](NC(=O)CC1CCN(C)CC1)c1ccc(N2CCC(C)CC2)cc1 ZINC000216904299 525079352 /nfs/dbraw/zinc/07/93/52/525079352.db2.gz XTOPDNOXMFSQKW-GOSISDBHSA-N 0 3 357.542 3.832 40 10 FHCBHN COc1cc(CN2CCC(n3nc(C)cc3C)CC2)ccc1N1CCCC1 ZINC000019657891 220283697 /nfs/dbraw/zinc/28/36/97/220283697.db2.gz UADXWVDIESXLKV-UHFFFAOYSA-N 0 3 368.525 3.946 40 10 FHCBHN COc1ccc2nc3cc(Cl)ccc3c(NCCCNC(C)=O)c2c1 ZINC000004416360 570590601 /nfs/dbraw/zinc/59/06/01/570590601.db2.gz COHCMGLVEBDWIK-UHFFFAOYSA-N 0 3 357.841 3.988 40 10 FHCBHN COc1ccc(C2(NCc3ccc(OC)c(Cn4cccn4)c3)CC2)cc1 ZINC000012238647 570730347 /nfs/dbraw/zinc/73/03/47/570730347.db2.gz ZKWUSRGGEXLGET-UHFFFAOYSA-N 0 3 363.461 3.728 40 10 FHCBHN CCOc1ccc([O-])c(C[N@H+]2[C@@H]3CC[C@H]2CC(O)(c2ccccc2F)C3)c1 ZINC000012345553 570738848 /nfs/dbraw/zinc/73/88/48/570738848.db2.gz TYIHMQGNPAULAE-AQKKSAQBSA-N 0 3 371.452 3.945 40 10 FHCBHN CCOc1ccc([O-])c(C[N@@H+]2[C@@H]3CC[C@H]2CC(O)(c2ccccc2F)C3)c1 ZINC000012345553 570738849 /nfs/dbraw/zinc/73/88/49/570738849.db2.gz TYIHMQGNPAULAE-AQKKSAQBSA-N 0 3 371.452 3.945 40 10 FHCBHN COc1ccc(C[N@@H+]2CCC[C@@H](c3onc4c3C[C@@H](C)CC4)C2)c([O-])c1 ZINC000036735076 571081512 /nfs/dbraw/zinc/08/15/12/571081512.db2.gz CGIHACVCGZTFRF-GOEBONIOSA-N 0 3 356.466 3.893 40 10 FHCBHN COc1ccc(C[N@H+]2CCC[C@@H](c3onc4c3C[C@@H](C)CC4)C2)c([O-])c1 ZINC000036735076 571081513 /nfs/dbraw/zinc/08/15/13/571081513.db2.gz CGIHACVCGZTFRF-GOEBONIOSA-N 0 3 356.466 3.893 40 10 FHCBHN O=C(NCc1ccc(N2CCCCC2)cc1)[C@H]1CCN1C1CCCCC1 ZINC000035317094 570642137 /nfs/dbraw/zinc/64/21/37/570642137.db2.gz MYWOLCSMSKOTNB-OAQYLSRUSA-N 0 3 355.526 3.700 40 10 FHCBHN Cc1nccn1C[C@H]1CCCN(Cc2ccc(N3CCCC3)c(F)c2)C1 ZINC000019659115 220284204 /nfs/dbraw/zinc/28/42/04/220284204.db2.gz YINUDLQMVKPWBF-IBGZPJMESA-N 0 3 356.489 3.843 40 10 FHCBHN