smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[NH2+]CC(=O)N1CCC[C@@](O)(CN2CCN(c3ccccc3)CC2)CC1 ZINC000257278402 132296443 /nfs/dbraw/zinc/29/64/43/132296443.db2.gz OCCOMXQMVCBLNY-FQEVSTJZSA-N 1 3 360.502 0.772 40 0 FCABHO CN(Cc1ccccc1)[C@@H]1[C@@H](C[NH2+]C2CCN(C)CC2)O[C@@H](CO)[C@H]1O ZINC000020465961 523352673 /nfs/dbraw/zinc/35/26/73/523352673.db2.gz QELMXXPVXVTWOH-IYWMVGAKSA-N 1 3 363.502 0.291 40 0 biogenic,in-vitro FCABHO CN(Cc1ccccc1)[C@@H]1[C@@H](CNC2CC[NH+](C)CC2)O[C@@H](CO)[C@H]1O ZINC000020465961 523352681 /nfs/dbraw/zinc/35/26/81/523352681.db2.gz QELMXXPVXVTWOH-IYWMVGAKSA-N 1 3 363.502 0.291 40 0 biogenic,in-vitro FCABHO CC1(C)NC(=N)NC(=[NH2+])N1c1ccc(OCC(=O)N2CCOCC2)cc1 ZINC000001724842 534961798 /nfs/dbraw/zinc/96/17/98/534961798.db2.gz WASDPFOBCFCNLA-UHFFFAOYSA-N 1 3 360.418 0.110 40 0 FCABHO CN(CC[NH+](C)C)[C@H]1[C@@H](CNCc2cccc(Cl)c2)O[C@@H](CO)[C@H]1O ZINC000020464994 521748389 /nfs/dbraw/zinc/74/83/89/521748389.db2.gz JTVQSZODHVHVED-VSZNYVQBSA-N 1 3 371.909 0.412 40 0 biogenic,in-vitro FCABHO CN(C)CCNC(=O)c1nnc2n1C[C@@H]1C[N@@H+](Cc3ccsc3)C[C@H]1C2 ZINC000306138967 488894214 /nfs/dbraw/zinc/89/42/14/488894214.db2.gz SLYHQMJZOCCKOW-CABCVRRESA-N 1 3 374.514 0.935 40 0 FCABHO CN(C)CCNC(=O)c1nnc2n1C[C@@H]1C[N@H+](Cc3ccsc3)C[C@H]1C2 ZINC000306138967 488894217 /nfs/dbraw/zinc/89/42/17/488894217.db2.gz SLYHQMJZOCCKOW-CABCVRRESA-N 1 3 374.514 0.935 40 0 FCABHO CN(C)CCNC(=O)c1nnc2n1C[C@@H]1C[N@@H+](Cc3ccco3)C[C@@H]1C2 ZINC000306137232 488894578 /nfs/dbraw/zinc/89/45/78/488894578.db2.gz QPZBFYVWHRSNHM-KBPBESRZSA-N 1 3 358.446 0.467 40 0 FCABHO CN(C)CCNC(=O)c1nnc2n1C[C@@H]1C[N@H+](Cc3ccco3)C[C@@H]1C2 ZINC000306137232 488894580 /nfs/dbraw/zinc/89/45/80/488894580.db2.gz QPZBFYVWHRSNHM-KBPBESRZSA-N 1 3 358.446 0.467 40 0 FCABHO CN(C)CCNC(=O)[C@@]1(Cc2cc([C@@H]3CCOC3)no2)CCC[NH2+]C1 ZINC000019582865 487604926 /nfs/dbraw/zinc/60/49/26/487604926.db2.gz XUNQVHGZOVZDFI-RDTXWAMCSA-N 1 3 350.463 0.769 40 0 FCABHO C[C@H](N)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)Nc1ccc2ccccc2c1 ZINC000002560933 204044390 /nfs/dbraw/zinc/04/43/90/204044390.db2.gz OFVQHTSXPBDPOX-LRDDRELGSA-N 1 3 370.457 0.874 40 0 FCABHO N[C@@H](Cc1ccccc1)C(=O)NCCNC(=O)[C@@H]([NH3+])Cc1ccccc1 ZINC000001616447 204015109 /nfs/dbraw/zinc/01/51/09/204015109.db2.gz YWFZWSSERWXERI-ROUUACIJSA-N 1 3 354.454 0.359 40 0 FCABHO COC(=O)[C@@H]1CN(C(=O)C2([NH3+])CCCC2)CCN(C2CCOCC2)C1 ZINC000257335118 488526512 /nfs/dbraw/zinc/52/65/12/488526512.db2.gz YISSFPDWPYEQKD-AWEZNQCLSA-N 1 3 353.463 0.370 40 0 FCABHO CN(C)CCNC(=O)c1nnc2n1C[C@@H]1C[N@@H+](Cc3cccs3)C[C@@H]1C2 ZINC000306127961 488893802 /nfs/dbraw/zinc/89/38/02/488893802.db2.gz GMELAXYYKPSLJB-KBPBESRZSA-N 1 3 374.514 0.935 40 0 FCABHO CN(C)CCNC(=O)c1nnc2n1C[C@@H]1C[N@H+](Cc3cccs3)C[C@@H]1C2 ZINC000306127961 488893804 /nfs/dbraw/zinc/89/38/04/488893804.db2.gz GMELAXYYKPSLJB-KBPBESRZSA-N 1 3 374.514 0.935 40 0 FCABHO CC(=O)NC1CC[NH+](C[C@@]2(O)CCCN(C(=O)C(C)(C)N)CC2)CC1 ZINC000257264555 488524893 /nfs/dbraw/zinc/52/48/93/488524893.db2.gz LUZSOLPODQATHY-GOSISDBHSA-N 1 3 354.495 0.068 40 0 FCABHO CC(=O)N1C[C@H](O)C[C@@H](NCc2ccc(OCC[NH+](C)C)cc2)[C@H](O)C1 ZINC000585272153 491720787 /nfs/dbraw/zinc/72/07/87/491720787.db2.gz JJMIGWGRRHXMRP-BHIYHBOVSA-N 1 3 365.474 0.059 40 0 FCABHO CN(C)CCNC(=O)c1nnc2n1C[C@@H]1C[N@@H+](Cc3cccs3)C[C@H]1C2 ZINC000306127962 488893444 /nfs/dbraw/zinc/89/34/44/488893444.db2.gz GMELAXYYKPSLJB-KGLIPLIRSA-N 1 3 374.514 0.935 40 0 FCABHO CN(C)CCNC(=O)c1nnc2n1C[C@@H]1C[N@H+](Cc3cccs3)C[C@H]1C2 ZINC000306127962 488893447 /nfs/dbraw/zinc/89/34/47/488893447.db2.gz GMELAXYYKPSLJB-KGLIPLIRSA-N 1 3 374.514 0.935 40 0 FCABHO COc1ccc(CN[C@@H]2[C@H]3CO[C@H](O3)[C@H](N(C)CC[NH+](C)C)[C@H]2O)cc1 ZINC000020463934 524087746 /nfs/dbraw/zinc/08/77/46/524087746.db2.gz NHJDBJAJZSDISR-IEWDOMPSSA-N 1 3 365.474 0.131 40 0 biogenic,in-vitro FCABHO C[NH+](C)CCOc1ccc(CN2CC[C@@](O)(CN3CCOCC3)C2)cc1 ZINC000585274451 491720734 /nfs/dbraw/zinc/72/07/34/491720734.db2.gz XCSKZPYWGAPITE-HXUWFJFHSA-N 1 3 363.502 0.896 40 0 FCABHO CN(C)CCNC(=O)c1nnc2n1C[C@H]1C[N@@H+](Cc3ccsc3)C[C@@H]1C2 ZINC000306138970 488894634 /nfs/dbraw/zinc/89/46/34/488894634.db2.gz SLYHQMJZOCCKOW-LSDHHAIUSA-N 1 3 374.514 0.935 40 0 FCABHO CN(C)CCNC(=O)c1nnc2n1C[C@H]1C[N@H+](Cc3ccsc3)C[C@@H]1C2 ZINC000306138970 488894637 /nfs/dbraw/zinc/89/46/37/488894637.db2.gz SLYHQMJZOCCKOW-LSDHHAIUSA-N 1 3 374.514 0.935 40 0 FCABHO CC(=O)NC1CC[NH+](C[C@]2(O)CCCN(C(=O)C(C)(C)N)CC2)CC1 ZINC000257264556 488524803 /nfs/dbraw/zinc/52/48/03/488524803.db2.gz LUZSOLPODQATHY-SFHVURJKSA-N 1 3 354.495 0.068 40 0 FCABHO C[NH2+]CC(=O)N1CCC[C@](O)(CN2CCN(c3ccccc3)CC2)CC1 ZINC000257278403 132296299 /nfs/dbraw/zinc/29/62/99/132296299.db2.gz OCCOMXQMVCBLNY-HXUWFJFHSA-N 1 3 360.502 0.772 40 0 FCABHO CN(C)CCNC(=O)[C@]1(Cc2cc([C@@H]3CCOC3)no2)CCC[NH2+]C1 ZINC000019582868 487605058 /nfs/dbraw/zinc/60/50/58/487605058.db2.gz XUNQVHGZOVZDFI-KDOFPFPSSA-N 1 3 350.463 0.769 40 0 FCABHO CN(C)CCNC(=O)C1(Cc2cc([C@H]3CCOC3)no2)CC[NH2+]CC1 ZINC000072394744 488379790 /nfs/dbraw/zinc/37/97/90/488379790.db2.gz WLXGVWUIQNIXLN-AWEZNQCLSA-N 1 3 350.463 0.769 40 0 FCABHO Cc1noc(C)c1CN1CCC(C[N@@H+](C)[C@@H]2COC[C@@H](O)[C@H]2O)CC1 ZINC000585292072 491721774 /nfs/dbraw/zinc/72/17/74/491721774.db2.gz WRCXFQLXMVZYHZ-KURKYZTESA-N 1 3 353.463 0.556 40 0 FCABHO Cc1noc(C)c1CN1CCC(C[N@H+](C)[C@@H]2COC[C@@H](O)[C@H]2O)CC1 ZINC000585292072 491721775 /nfs/dbraw/zinc/72/17/75/491721775.db2.gz WRCXFQLXMVZYHZ-KURKYZTESA-N 1 3 353.463 0.556 40 0 FCABHO CN(C)CCNC(=O)c1nnc2n1C[C@@H]1C[N@@H+](Cc3ccsc3)C[C@@H]1C2 ZINC000306138968 210056496 /nfs/dbraw/zinc/05/64/96/210056496.db2.gz SLYHQMJZOCCKOW-GJZGRUSLSA-N 1 3 374.514 0.935 40 0 FCABHO CN(C)CCNC(=O)c1nnc2n1C[C@@H]1C[N@H+](Cc3ccsc3)C[C@@H]1C2 ZINC000306138968 210056500 /nfs/dbraw/zinc/05/65/00/210056500.db2.gz SLYHQMJZOCCKOW-GJZGRUSLSA-N 1 3 374.514 0.935 40 0 FCABHO CN(C)CCNC(=O)[C@@]1(Cc2cc([C@H]3CCOC3)no2)CCC[NH2+]C1 ZINC000019582871 211239142 /nfs/dbraw/zinc/23/91/42/211239142.db2.gz XUNQVHGZOVZDFI-KBXCAEBGSA-N 1 3 350.463 0.769 40 0 FCABHO N[C@H](Cc1ccccc1)C(=O)NCCNC(=O)[C@H]([NH3+])Cc1ccccc1 ZINC000001616446 210362115 /nfs/dbraw/zinc/36/21/15/210362115.db2.gz YWFZWSSERWXERI-QZTJIDSGSA-N 1 3 354.454 0.359 40 0 FCABHO COCc1cc(C[C@@H]2CC[C@H](O)[C@@H](CNC3CC[NH+](C)CC3)O2)no1 ZINC000077262779 488409732 /nfs/dbraw/zinc/40/97/32/488409732.db2.gz IHXNMOSSSRYEMY-RYQLBKOJSA-N 1 3 353.463 0.956 40 0 biogenic,in-vitro FCABHO CN1CC[NH+]([C@H]2CC[C@](CNC(=O)CN)(c3ccccc3)CC[C@@H]2O)CC1 ZINC000257325732 529776308 /nfs/dbraw/zinc/77/63/08/529776308.db2.gz WUENVSHFWWJZBS-ZJOUEHCJSA-N 1 3 374.529 0.550 40 0 FCABHO CN(C)CCNC(=O)c1nnc2n1C[C@H]1C[N@@H+](Cc3ccsc3)C[C@H]1C2 ZINC000306138969 210055961 /nfs/dbraw/zinc/05/59/61/210055961.db2.gz SLYHQMJZOCCKOW-HUUCEWRRSA-N 1 3 374.514 0.935 40 0 FCABHO CN(C)CCNC(=O)c1nnc2n1C[C@H]1C[N@H+](Cc3ccsc3)C[C@H]1C2 ZINC000306138969 210055966 /nfs/dbraw/zinc/05/59/66/210055966.db2.gz SLYHQMJZOCCKOW-HUUCEWRRSA-N 1 3 374.514 0.935 40 0 FCABHO N[C@@H](CCCC[NH3+])C(=O)N1C[C@H](O)[C@H](Cc2ccnc3cccnc23)C1 ZINC000257319658 534606746 /nfs/dbraw/zinc/60/67/46/534606746.db2.gz VTMPDVSPHSAHJW-VYDXJSESSA-N 1 3 357.458 0.448 40 0 FCABHO CN(C)CCNC(=O)c1nnc2n1C[C@H]1C[N@@H+](Cc3cccs3)C[C@H]1C2 ZINC000306127964 223109132 /nfs/dbraw/zinc/10/91/32/223109132.db2.gz GMELAXYYKPSLJB-ZIAGYGMSSA-N 1 3 374.514 0.935 40 0 FCABHO CN(C)CCNC(=O)c1nnc2n1C[C@H]1C[N@H+](Cc3cccs3)C[C@H]1C2 ZINC000306127964 223109134 /nfs/dbraw/zinc/10/91/34/223109134.db2.gz GMELAXYYKPSLJB-ZIAGYGMSSA-N 1 3 374.514 0.935 40 0 FCABHO CN(C)CCNC(=O)[C@]1(Cc2cc([C@H]3CCOC3)no2)CCC[NH2+]C1 ZINC000019582874 220276832 /nfs/dbraw/zinc/27/68/32/220276832.db2.gz XUNQVHGZOVZDFI-KSSFIOAISA-N 1 3 350.463 0.769 40 0 FCABHO C[NH+](C)CCOc1ccc(CN2CC[C@](O)(CN3CCOCC3)C2)cc1 ZINC000585274450 491720880 /nfs/dbraw/zinc/72/08/80/491720880.db2.gz XCSKZPYWGAPITE-FQEVSTJZSA-N 1 3 363.502 0.896 40 0 FCABHO COC(=O)[C@H]1CN(C(=O)C2([NH3+])CCCC2)CCN(C2CCOCC2)C1 ZINC000257335119 533465884 /nfs/dbraw/zinc/46/58/84/533465884.db2.gz YISSFPDWPYEQKD-CQSZACIVSA-N 1 3 353.463 0.370 40 0 FCABHO CN(C)CCNC(=O)C1(Cc2cc([C@@H]3CCOC3)no2)CC[NH2+]CC1 ZINC000072394743 488379894 /nfs/dbraw/zinc/37/98/94/488379894.db2.gz WLXGVWUIQNIXLN-CQSZACIVSA-N 1 3 350.463 0.769 40 0 FCABHO CN(C)CCNC(=O)c1nnc2n1C[C@H]1C[N@@H+](Cc3cccs3)C[C@@H]1C2 ZINC000306127963 223108158 /nfs/dbraw/zinc/10/81/58/223108158.db2.gz GMELAXYYKPSLJB-UONOGXRCSA-N 1 3 374.514 0.935 40 0 FCABHO CN(C)CCNC(=O)c1nnc2n1C[C@H]1C[N@H+](Cc3cccs3)C[C@@H]1C2 ZINC000306127963 223108160 /nfs/dbraw/zinc/10/81/60/223108160.db2.gz GMELAXYYKPSLJB-UONOGXRCSA-N 1 3 374.514 0.935 40 0 FCABHO C[NH+]1CCC(NC[C@]2(O)CN(C(=O)CCc3ccccc3)C[C@H]2O)CC1 ZINC000585291443 491721731 /nfs/dbraw/zinc/72/17/31/491721731.db2.gz PGCUIYOCLUWMIX-QUCCMNQESA-N 1 3 361.486 0.237 40 0 FCABHO N[C@@H](CCCC[NH3+])C(=O)N1C[C@@H](O)[C@@H](Cc2ccnc3cccnc23)C1 ZINC000257319659 534607519 /nfs/dbraw/zinc/60/75/19/534607519.db2.gz VTMPDVSPHSAHJW-YQQAZPJKSA-N 1 3 357.458 0.448 40 0 FCABHO C[NH+](C)[C@H]1CC2(CC[NH+](Cc3c[nH]c(=O)[n-]c3=O)CC2)OC[C@]1(C)O ZINC000257210587 223020186 /nfs/dbraw/zinc/02/01/86/223020186.db2.gz BVGQBSRBZYMFJZ-BBRMVZONSA-N 1 3 352.435 0.324 40 0 FCABHO N[C@H](Cc1ccccc1)C(=O)NCCNC(=O)[C@@H]([NH3+])Cc1ccccc1 ZINC000001616445 487470100 /nfs/dbraw/zinc/47/01/00/487470100.db2.gz YWFZWSSERWXERI-HDICACEKSA-N 1 3 354.454 0.359 40 0 FCABHO N[C@@H](Cc1ccccc1)C(=O)NCCNC(=O)[C@H]([NH3+])Cc1ccccc1 ZINC000001616445 487470101 /nfs/dbraw/zinc/47/01/01/487470101.db2.gz YWFZWSSERWXERI-HDICACEKSA-N 1 3 354.454 0.359 40 0 FCABHO