smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CNC(=O)[C@@H]1CCCC[N@@H+]1CC(=O)N1CCC[C@H](C(N)=O)C1 ZINC000104950734 138094355 /nfs/dbraw/zinc/09/43/55/138094355.db2.gz CIAYQFQTWMOWJX-RYUDHWBXSA-N 1 2 310.398 -0.689 10 0 DBAELO CNC(=O)[C@@H]1CCCC[N@H+]1CC(=O)N1CCC[C@H](C(N)=O)C1 ZINC000104950734 138094356 /nfs/dbraw/zinc/09/43/56/138094356.db2.gz CIAYQFQTWMOWJX-RYUDHWBXSA-N 1 2 310.398 -0.689 10 0 DBAELO C[N@@H+]1CCO[C@H]2CCN(C(=O)CCN3C(=O)CCC3=O)C[C@H]21 ZINC000328869140 138097943 /nfs/dbraw/zinc/09/79/43/138097943.db2.gz CTELDZCSAWIARC-NEPJUHHUSA-N 1 2 309.366 -0.543 10 0 DBAELO C[N@H+]1CCO[C@H]2CCN(C(=O)CCN3C(=O)CCC3=O)C[C@H]21 ZINC000328869140 138097945 /nfs/dbraw/zinc/09/79/45/138097945.db2.gz CTELDZCSAWIARC-NEPJUHHUSA-N 1 2 309.366 -0.543 10 0 DBAELO O=S(=O)(CCC[NH+]1CCOCC1)N1C[C@H](F)C[C@@H]1CO ZINC000372429748 138167609 /nfs/dbraw/zinc/16/76/09/138167609.db2.gz XRDHVHPFBPVOKG-VXGBXAGGSA-N 1 2 310.391 -0.557 10 0 DBAELO C[C@@H]1CN(S(=O)(=O)NC[C@@H]2C[N@H+](C)CCO2)C[C@@H](C)O1 ZINC000372560484 138168461 /nfs/dbraw/zinc/16/84/61/138168461.db2.gz VZGMRJOSZVQFAM-IJLUTSLNSA-N 1 2 307.416 -0.739 10 0 DBAELO C[C@@H]1CN(S(=O)(=O)NC[C@@H]2C[N@@H+](C)CCO2)C[C@@H](C)O1 ZINC000372560484 138168462 /nfs/dbraw/zinc/16/84/62/138168462.db2.gz VZGMRJOSZVQFAM-IJLUTSLNSA-N 1 2 307.416 -0.739 10 0 DBAELO C[N@@H+]1CCO[C@@H](CNC(=O)N2CC[C@H](CS(C)(=O)=O)C2)C1 ZINC000408356639 138215821 /nfs/dbraw/zinc/21/58/21/138215821.db2.gz GCALNMTUXVQTQF-RYUDHWBXSA-N 1 2 319.427 -0.607 10 0 DBAELO C[N@H+]1CCO[C@@H](CNC(=O)N2CC[C@H](CS(C)(=O)=O)C2)C1 ZINC000408356639 138215822 /nfs/dbraw/zinc/21/58/22/138215822.db2.gz GCALNMTUXVQTQF-RYUDHWBXSA-N 1 2 319.427 -0.607 10 0 DBAELO C[C@H](C[S@](C)=O)NC(=O)N1CC[C@@H]2OCC[N@H+](C)[C@H]2C1 ZINC000408023652 138202732 /nfs/dbraw/zinc/20/27/32/138202732.db2.gz UJMMERGXAMEENO-SWDFKHAISA-N 1 2 303.428 -0.132 10 0 DBAELO C[C@H](C[S@](C)=O)NC(=O)N1CC[C@@H]2OCC[N@@H+](C)[C@H]2C1 ZINC000408023652 138202733 /nfs/dbraw/zinc/20/27/33/138202733.db2.gz UJMMERGXAMEENO-SWDFKHAISA-N 1 2 303.428 -0.132 10 0 DBAELO CC(C)C(=O)NCCNC(=O)N1CC[C@H]2OCC[N@H+](C)[C@@H]2C1 ZINC000408017821 138202996 /nfs/dbraw/zinc/20/29/96/138202996.db2.gz VPTLUUHOAVEHFA-CHWSQXEVSA-N 1 2 312.414 -0.127 10 0 DBAELO CC(C)C(=O)NCCNC(=O)N1CC[C@H]2OCC[N@@H+](C)[C@@H]2C1 ZINC000408017821 138202998 /nfs/dbraw/zinc/20/29/98/138202998.db2.gz VPTLUUHOAVEHFA-CHWSQXEVSA-N 1 2 312.414 -0.127 10 0 DBAELO CC(C)C(=O)NCCNC(=O)N1CC[C@@H]2OCC[N@H+](C)[C@@H]2C1 ZINC000408017822 138203318 /nfs/dbraw/zinc/20/33/18/138203318.db2.gz VPTLUUHOAVEHFA-OLZOCXBDSA-N 1 2 312.414 -0.127 10 0 DBAELO CC(C)C(=O)NCCNC(=O)N1CC[C@@H]2OCC[N@@H+](C)[C@@H]2C1 ZINC000408017822 138203320 /nfs/dbraw/zinc/20/33/20/138203320.db2.gz VPTLUUHOAVEHFA-OLZOCXBDSA-N 1 2 312.414 -0.127 10 0 DBAELO CC(=O)N1CCC[C@](O)(C(=O)N[C@@H](C)C[NH+]2CCOCC2)C1 ZINC000408045166 138204846 /nfs/dbraw/zinc/20/48/46/138204846.db2.gz DFYFOXADRCMENG-SWLSCSKDSA-N 1 2 313.398 -0.803 10 0 DBAELO CC(=O)NC[C@H]1CCCN(C(=O)NC[C@@H]2C[N@H+](C)CCO2)C1 ZINC000408084830 138206563 /nfs/dbraw/zinc/20/65/63/138206563.db2.gz UGAAWUZDOSTPDL-ZIAGYGMSSA-N 1 2 312.414 -0.125 10 0 DBAELO CC(=O)NC[C@H]1CCCN(C(=O)NC[C@@H]2C[N@@H+](C)CCO2)C1 ZINC000408084830 138206564 /nfs/dbraw/zinc/20/65/64/138206564.db2.gz UGAAWUZDOSTPDL-ZIAGYGMSSA-N 1 2 312.414 -0.125 10 0 DBAELO CC(=O)N1CCN(C(=O)[C@H](C)[N@@H+]2CCc3cncnc3C2)CC1 ZINC000408095205 138206592 /nfs/dbraw/zinc/20/65/92/138206592.db2.gz XJQYBJFMSVDFJD-LBPRGKRZSA-N 1 2 317.393 -0.086 10 0 DBAELO CC(=O)N1CCN(C(=O)[C@H](C)[N@H+]2CCc3cncnc3C2)CC1 ZINC000408095205 138206593 /nfs/dbraw/zinc/20/65/93/138206593.db2.gz XJQYBJFMSVDFJD-LBPRGKRZSA-N 1 2 317.393 -0.086 10 0 DBAELO C[C@H](O)C[N@@H+]1CCN(C(=O)[C@H]2CCS(=O)(=O)C2)C[C@@H]1C ZINC000408109455 138207247 /nfs/dbraw/zinc/20/72/47/138207247.db2.gz FZYVQACPQSBYTK-SRVKXCTJSA-N 1 2 304.412 -0.665 10 0 DBAELO C[C@H](O)C[N@H+]1CCN(C(=O)[C@H]2CCS(=O)(=O)C2)C[C@@H]1C ZINC000408109455 138207248 /nfs/dbraw/zinc/20/72/48/138207248.db2.gz FZYVQACPQSBYTK-SRVKXCTJSA-N 1 2 304.412 -0.665 10 0 DBAELO C[C@@H](C(=O)N1CCC[C@@H](C(N)=O)C1)N1CCn2cc[nH+]c2C1 ZINC000408112835 138207747 /nfs/dbraw/zinc/20/77/47/138207747.db2.gz QABYCIKZULAUOC-NWDGAFQWSA-N 1 2 305.382 -0.189 10 0 DBAELO CCN(C(=O)CN1CC[N@H+](C)C[C@@H]1C)[C@H]1CCS(=O)(=O)C1 ZINC000408113618 138207813 /nfs/dbraw/zinc/20/78/13/138207813.db2.gz XQKZETZVOPGQMU-STQMWFEESA-N 1 2 317.455 -0.342 10 0 DBAELO CCN(C(=O)CN1CC[N@@H+](C)C[C@@H]1C)[C@H]1CCS(=O)(=O)C1 ZINC000408113618 138207815 /nfs/dbraw/zinc/20/78/15/138207815.db2.gz XQKZETZVOPGQMU-STQMWFEESA-N 1 2 317.455 -0.342 10 0 DBAELO Cn1cc(C[N@@H+]2CCCN(C(=O)C3(O)CCOCC3)CC2)cn1 ZINC000408313349 138214316 /nfs/dbraw/zinc/21/43/16/138214316.db2.gz IBBYINHZGASQFC-UHFFFAOYSA-N 1 2 322.409 -0.004 10 0 DBAELO Cn1cc(C[N@H+]2CCCN(C(=O)C3(O)CCOCC3)CC2)cn1 ZINC000408313349 138214318 /nfs/dbraw/zinc/21/43/18/138214318.db2.gz IBBYINHZGASQFC-UHFFFAOYSA-N 1 2 322.409 -0.004 10 0 DBAELO C[C@H](O)C[N@@H+]1CCN(S(=O)(=O)N(C)CC2CC2)C[C@H]1C ZINC000408434590 138218549 /nfs/dbraw/zinc/21/85/49/138218549.db2.gz RIBNFMKMMYNNEZ-NEPJUHHUSA-N 1 2 305.444 -0.040 10 0 DBAELO C[C@H](O)C[N@H+]1CCN(S(=O)(=O)N(C)CC2CC2)C[C@H]1C ZINC000408434590 138218550 /nfs/dbraw/zinc/21/85/50/138218550.db2.gz RIBNFMKMMYNNEZ-NEPJUHHUSA-N 1 2 305.444 -0.040 10 0 DBAELO C[N@@H+]1CC[C@H]2CN(c3cc(NCCO)[nH+]cn3)C[C@@]2(C(=O)[O-])C1 ZINC000091818024 193112174 /nfs/dbraw/zinc/11/21/74/193112174.db2.gz SNYJSXRCIMCFPW-NHYWBVRUSA-N 1 2 321.381 -0.277 10 0 DBAELO C[N@H+]1CC[C@H]2CN(c3cc(NCCO)[nH+]cn3)C[C@@]2(C(=O)[O-])C1 ZINC000091818024 193112176 /nfs/dbraw/zinc/11/21/76/193112176.db2.gz SNYJSXRCIMCFPW-NHYWBVRUSA-N 1 2 321.381 -0.277 10 0 DBAELO C[N@@H+]1CC[C@H]2CN(c3cc(NCCO)nc[nH+]3)C[C@@]2(C(=O)[O-])C1 ZINC000091818024 193112177 /nfs/dbraw/zinc/11/21/77/193112177.db2.gz SNYJSXRCIMCFPW-NHYWBVRUSA-N 1 2 321.381 -0.277 10 0 DBAELO C[N@H+]1CC[C@H]2CN(c3cc(NCCO)nc[nH+]3)C[C@@]2(C(=O)[O-])C1 ZINC000091818024 193112178 /nfs/dbraw/zinc/11/21/78/193112178.db2.gz SNYJSXRCIMCFPW-NHYWBVRUSA-N 1 2 321.381 -0.277 10 0 DBAELO O=C(CCc1ccco1)N1CC[NH+]([C@@H]2COC[C@@H](O)[C@H]2O)CC1 ZINC000643586181 374285373 /nfs/dbraw/zinc/28/53/73/374285373.db2.gz DUAMLMKVSMPRBA-FMKPAKJESA-N 1 2 324.377 -0.523 10 0 DBAELO C[N@@H+]1CCO[C@H]2CCN(C(=O)NCC(=O)NCC3CC3)C[C@H]21 ZINC000332760798 374440305 /nfs/dbraw/zinc/44/03/05/374440305.db2.gz REBIBEGNLMSYCM-OLZOCXBDSA-N 1 2 310.398 -0.373 10 0 DBAELO C[N@H+]1CCO[C@H]2CCN(C(=O)NCC(=O)NCC3CC3)C[C@H]21 ZINC000332760798 374440316 /nfs/dbraw/zinc/44/03/16/374440316.db2.gz REBIBEGNLMSYCM-OLZOCXBDSA-N 1 2 310.398 -0.373 10 0 DBAELO O=C(Nc1nc(CN2CCOCC2)cs1)[C@@H]1COCC[NH2+]1 ZINC000163557939 374473051 /nfs/dbraw/zinc/47/30/51/374473051.db2.gz VXKOMSVCZAGWKL-NSHDSACASA-N 1 2 312.395 -0.098 10 0 DBAELO C[C@H](O)C[N@@H+]1CCN(S(=O)(=O)c2cn(C)cn2)C[C@H]1C ZINC000269877237 374592099 /nfs/dbraw/zinc/59/20/99/374592099.db2.gz VMJKNHYKTGLBCE-MNOVXSKESA-N 1 2 302.400 -0.504 10 0 DBAELO C[C@H](O)C[N@H+]1CCN(S(=O)(=O)c2cn(C)cn2)C[C@H]1C ZINC000269877237 374592110 /nfs/dbraw/zinc/59/21/10/374592110.db2.gz VMJKNHYKTGLBCE-MNOVXSKESA-N 1 2 302.400 -0.504 10 0 DBAELO CS(=O)(=O)CC[C@H]([NH3+])c1nc(-c2c[nH]c(=O)[nH]c2=O)no1 ZINC000409443083 374651929 /nfs/dbraw/zinc/65/19/29/374651929.db2.gz GTSKCRDWEGRQTE-LURJTMIESA-N 1 2 315.311 -0.628 10 0 DBAELO Cc1nnc(CNC(=O)[C@@H]2C[C@H](NC(=O)C(C)(C)C)C[N@H+]2C)[nH]1 ZINC000067690567 374664614 /nfs/dbraw/zinc/66/46/14/374664614.db2.gz ZJPBYIFWCKCWGH-QWRGUYRKSA-N 1 2 322.413 -0.036 10 0 DBAELO Cc1nnc(CNC(=O)[C@@H]2C[C@H](NC(=O)C(C)(C)C)C[N@@H+]2C)[nH]1 ZINC000067690567 374664619 /nfs/dbraw/zinc/66/46/19/374664619.db2.gz ZJPBYIFWCKCWGH-QWRGUYRKSA-N 1 2 322.413 -0.036 10 0 DBAELO C[C@H](C(=O)N1CCCC1)[NH+]1CCN(C(=O)CC(=O)N(C)C)CC1 ZINC000126646650 374765575 /nfs/dbraw/zinc/76/55/75/374765575.db2.gz FASIKWHWHGYHKL-CYBMUJFWSA-N 1 2 324.425 -0.380 10 0 DBAELO CCNC(=O)NC(=O)C[N@@H+]1CCCN(Cc2cnn(C)c2)CC1 ZINC000105868980 374911929 /nfs/dbraw/zinc/91/19/29/374911929.db2.gz KTYCTKSSKUSEFQ-UHFFFAOYSA-N 1 2 322.413 -0.227 10 0 DBAELO CCNC(=O)NC(=O)C[N@H+]1CCCN(Cc2cnn(C)c2)CC1 ZINC000105868980 374911931 /nfs/dbraw/zinc/91/19/31/374911931.db2.gz KTYCTKSSKUSEFQ-UHFFFAOYSA-N 1 2 322.413 -0.227 10 0 DBAELO CN1CC[C@H]([NH+]2CCN(c3ccc4nncn4n3)CC2)C1=O ZINC000116277892 374984739 /nfs/dbraw/zinc/98/47/39/374984739.db2.gz ZACMUEZBGANGLF-NSHDSACASA-N 1 2 301.354 -0.523 10 0 DBAELO Cn1cc[nH+]c1[C@@H]1CN(C(=O)[C@H]2CC(=O)N(C)C2)CCN1C ZINC000364676886 375313677 /nfs/dbraw/zinc/31/36/77/375313677.db2.gz YUVJXIZABMHIFW-RYUDHWBXSA-N 1 2 305.382 -0.287 10 0 DBAELO C[N@@H+]1CCO[C@@H]2CCN(C(=O)N[C@H]3CCc4ncnn4C3)C[C@H]21 ZINC000332769942 375410378 /nfs/dbraw/zinc/41/03/78/375410378.db2.gz HSLSVECYJIJHIV-YNEHKIRRSA-N 1 2 320.397 -0.293 10 0 DBAELO C[N@H+]1CCO[C@@H]2CCN(C(=O)N[C@H]3CCc4ncnn4C3)C[C@H]21 ZINC000332769942 375410384 /nfs/dbraw/zinc/41/03/84/375410384.db2.gz HSLSVECYJIJHIV-YNEHKIRRSA-N 1 2 320.397 -0.293 10 0 DBAELO C[C@H]1CN(C(=O)c2cc(C(N)=O)c[nH]2)C[C@H]1[NH+]1CCOCC1 ZINC000176953022 375504282 /nfs/dbraw/zinc/50/42/82/375504282.db2.gz OTHQBWBAXIRKPH-GXFFZTMASA-N 1 2 306.366 -0.094 10 0 DBAELO C[C@H]1CN(C(=O)c2cc(C(N)=O)c[nH]2)C[C@@H]1[NH+]1CCOCC1 ZINC000176953000 375504643 /nfs/dbraw/zinc/50/46/43/375504643.db2.gz OTHQBWBAXIRKPH-GWCFXTLKSA-N 1 2 306.366 -0.094 10 0 DBAELO O=C(NC[C@H]1C[NH+]2CCN1CC2)c1ccccc1-n1cnnn1 ZINC000178786566 375514881 /nfs/dbraw/zinc/51/48/81/375514881.db2.gz VRUUMIHHYZFKAJ-LBPRGKRZSA-N 1 2 313.365 -0.608 10 0 DBAELO C[N@@H+]1CCO[C@@H](CNS(=O)(=O)c2cnn(CC(F)F)c2)C1 ZINC000186810691 375578724 /nfs/dbraw/zinc/57/87/24/375578724.db2.gz SZWKREVGTDLYMS-VIFPVBQESA-N 1 2 324.353 -0.243 10 0 DBAELO C[N@H+]1CCO[C@@H](CNS(=O)(=O)c2cnn(CC(F)F)c2)C1 ZINC000186810691 375578730 /nfs/dbraw/zinc/57/87/30/375578730.db2.gz SZWKREVGTDLYMS-VIFPVBQESA-N 1 2 324.353 -0.243 10 0 DBAELO CCn1c(N)c(C(=O)C[NH+]2CCC([C@H](C)O)CC2)c(=O)[nH]c1=O ZINC000111286531 375667712 /nfs/dbraw/zinc/66/77/12/375667712.db2.gz NKNRYYJNQBYFJB-VIFPVBQESA-N 1 2 324.381 -0.586 10 0 DBAELO CC[C@@H](O)C[NH+]1CCN(C(=O)[C@@H]2CCc3[nH]nnc3C2)CC1 ZINC000328769402 378185225 /nfs/dbraw/zinc/18/52/25/378185225.db2.gz IKNKFVQVGFODNH-VXGBXAGGSA-N 1 2 307.398 -0.175 10 0 DBAELO CC[C@@H](O)C[NH+]1CCN(C(=O)[C@@H]2CCc3nn[nH]c3C2)CC1 ZINC000328769402 378185233 /nfs/dbraw/zinc/18/52/33/378185233.db2.gz IKNKFVQVGFODNH-VXGBXAGGSA-N 1 2 307.398 -0.175 10 0 DBAELO Cn1cc[nH+]c1[C@@H]1CN(C(=O)CCn2ccnn2)CCN1C ZINC000328785305 378186289 /nfs/dbraw/zinc/18/62/89/378186289.db2.gz WAYBFYKXQPWEIV-LBPRGKRZSA-N 1 2 303.370 -0.083 10 0 DBAELO Cc1cc(O)cc(=O)n1CC(=O)N1C[C@H]2OCC[N@@H+](C)[C@H]2C1 ZINC000124186853 378173877 /nfs/dbraw/zinc/17/38/77/378173877.db2.gz LKJSLFYXSUDJNB-QWHCGFSZSA-N 1 2 307.350 -0.596 10 0 DBAELO Cc1cc(O)cc(=O)n1CC(=O)N1C[C@H]2OCC[N@H+](C)[C@H]2C1 ZINC000124186853 378173882 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