smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[N-]S(=O)(=O)c1cc(C(=O)NCCO)c(C)o1 ZINC000159391601 351963560 /nfs/dbraw/zinc/96/35/60/351963560.db2.gz CJINSNHAUAQGKA-UHFFFAOYSA-N -1 3 262.287 -0.782 20 70 CBIDHM O=S(=O)([N-]C[C@@H](O)COCC1CC1)c1c[nH]cn1 ZINC000160711579 207394182 /nfs/dbraw/zinc/39/41/82/207394182.db2.gz FGHQYEGQPODITH-SECBINFHSA-N -1 3 275.330 -0.525 20 70 CBIDHM O=C(C[N-]S(=O)(=O)c1cccs1)N1CC(O)C1 ZINC000161478293 351974695 /nfs/dbraw/zinc/97/46/95/351974695.db2.gz LTXCTMZVZKWEKE-UHFFFAOYSA-N -1 3 276.339 -0.771 20 70 CBIDHM CN1CC[C@@H]([N-]S(=O)(=O)C[C@H]2CCCO2)C1=O ZINC000160469952 351970537 /nfs/dbraw/zinc/97/05/37/351970537.db2.gz LIUFLQCFFFKYRP-RKDXNWHRSA-N -1 3 262.331 -0.685 20 70 CBIDHM CS(=O)(=O)N[C@H]1CCC[C@@H]1CNC(=O)c1c[n-]nn1 ZINC000160564866 351971661 /nfs/dbraw/zinc/97/16/61/351971661.db2.gz GJQHGNARQZKCMK-SFYZADRCSA-N -1 3 287.345 -0.748 20 70 CBIDHM CS(=O)(=O)N[C@H]1CCC[C@@H]1CNC(=O)c1cnn[n-]1 ZINC000160564866 351971666 /nfs/dbraw/zinc/97/16/66/351971666.db2.gz GJQHGNARQZKCMK-SFYZADRCSA-N -1 3 287.345 -0.748 20 70 CBIDHM CS(=O)(=O)N[C@H]1CCC[C@@H]1CNC(=O)c1cn[n-]n1 ZINC000160564866 351971669 /nfs/dbraw/zinc/97/16/69/351971669.db2.gz GJQHGNARQZKCMK-SFYZADRCSA-N -1 3 287.345 -0.748 20 70 CBIDHM NC(=O)CO[N-]C(=O)/C=C/c1ccc(C(N)=O)cc1 ZINC000160700736 327972462 /nfs/dbraw/zinc/97/24/62/327972462.db2.gz QFUJCDROZCAOLP-ZZXKWVIFSA-N -1 3 263.253 -0.668 20 70 CBIDHM C[C@H](C[N-]S(=O)(=O)c1c[nH]cn1)CN1CCOCC1 ZINC000160364750 351970211 /nfs/dbraw/zinc/97/02/11/351970211.db2.gz OFMACOGHADJSNE-SNVBAGLBSA-N -1 3 288.373 -0.344 20 70 CBIDHM CS(=O)(=O)N[C@@H]1CCC[C@@H]1CNC(=O)c1c[n-]nn1 ZINC000160564733 351971225 /nfs/dbraw/zinc/97/12/25/351971225.db2.gz GJQHGNARQZKCMK-HTQZYQBOSA-N -1 3 287.345 -0.748 20 70 CBIDHM CS(=O)(=O)N[C@@H]1CCC[C@@H]1CNC(=O)c1cnn[n-]1 ZINC000160564733 351971228 /nfs/dbraw/zinc/97/12/28/351971228.db2.gz GJQHGNARQZKCMK-HTQZYQBOSA-N -1 3 287.345 -0.748 20 70 CBIDHM CS(=O)(=O)N[C@@H]1CCC[C@@H]1CNC(=O)c1cn[n-]n1 ZINC000160564733 351971230 /nfs/dbraw/zinc/97/12/30/351971230.db2.gz GJQHGNARQZKCMK-HTQZYQBOSA-N -1 3 287.345 -0.748 20 70 CBIDHM O=C(CCn1[n-]c(=O)c2ccccc2c1=O)N1CC(O)C1 ZINC000161457191 351975198 /nfs/dbraw/zinc/97/51/98/351975198.db2.gz MHIBIEHMYGLWOD-UHFFFAOYSA-N -1 3 289.291 -0.717 20 70 CBIDHM Cc1nc(S(=O)(=O)[N-][C@@H]2CCC(=O)N(C)C2)cn1C ZINC000160046134 351968205 /nfs/dbraw/zinc/96/82/05/351968205.db2.gz UAIYKPKZYZQFGW-SECBINFHSA-N -1 3 286.357 -0.372 20 70 CBIDHM COC[C@H](O)C[N-]S(=O)(=O)c1cn(CC(C)C)cn1 ZINC000160900551 351972487 /nfs/dbraw/zinc/97/24/87/351972487.db2.gz VAQCBSIILHRHBL-SNVBAGLBSA-N -1 3 291.373 -0.175 20 70 CBIDHM C[C@@H]([N-]S(=O)(=O)c1cccs1)C(=O)N1CC(O)C1 ZINC000161494014 351975229 /nfs/dbraw/zinc/97/52/29/351975229.db2.gz ZZQPJICYEQPIBO-SSDOTTSWSA-N -1 3 290.366 -0.382 20 70 CBIDHM CCn1cc(S(=O)(=O)[N-]C[C@]2(O)CCOC2)nc1C ZINC000218092523 352234695 /nfs/dbraw/zinc/23/46/95/352234695.db2.gz RWUGBUNMPJDFSP-LLVKDONJSA-N -1 3 289.357 -0.359 20 70 CBIDHM COC(=O)[C@@H](O)CNC(=O)c1ccc(OC)cc1[O-] ZINC000217676648 544489813 /nfs/dbraw/zinc/48/98/13/544489813.db2.gz KJIWMEQRPPYBTO-JTQLQIEISA-N -1 3 269.253 -0.336 20 70 CBIDHM Cc1ccc(C(=O)NCCC(=O)NCCO)c([O-])c1 ZINC000159434120 351963416 /nfs/dbraw/zinc/96/34/16/351963416.db2.gz RFUIHXIUDMDUEP-UHFFFAOYSA-N -1 3 266.297 -0.071 20 70 CBIDHM COC[C@@H](O)C[N-]S(=O)(=O)c1c(C)nn(C)c1Cl ZINC000160912124 351972799 /nfs/dbraw/zinc/97/27/99/351972799.db2.gz FTJATJYXNNCQKA-ZETCQYMHSA-N -1 3 297.764 -0.332 20 70 CBIDHM CCn1cc(S(=O)(=O)[N-]CC[C@@H](O)COC)nc1C ZINC000218093415 352234630 /nfs/dbraw/zinc/23/46/30/352234630.db2.gz NCEOMSCXMOHADF-SNVBAGLBSA-N -1 3 291.373 -0.113 20 70 CBIDHM O=S(=O)([N-]C[C@H](O)COCC1CC1)c1c[nH]cn1 ZINC000160711444 207393116 /nfs/dbraw/zinc/39/31/16/207393116.db2.gz FGHQYEGQPODITH-VIFPVBQESA-N -1 3 275.330 -0.525 20 70 CBIDHM CN1CC[C@@H]([N-]S(=O)(=O)C[C@H]2CCCCO2)C1=O ZINC000160472927 327613502 /nfs/dbraw/zinc/61/35/02/327613502.db2.gz WCLQUBNUUQSAHD-NXEZZACHSA-N -1 3 276.358 -0.294 20 70 CBIDHM C[C@@H](CO)C[N-]S(=O)(=O)c1cn(C)c(Cl)n1 ZINC000159707347 351965210 /nfs/dbraw/zinc/96/52/10/351965210.db2.gz JGYDHPPTFDWOFT-ZCFIWIBFSA-N -1 3 267.738 -0.020 20 70 CBIDHM CS(=O)(=O)N[C@H]1CCC[C@H]1CNC(=O)c1c[n-]nn1 ZINC000160565130 351971364 /nfs/dbraw/zinc/97/13/64/351971364.db2.gz GJQHGNARQZKCMK-YUMQZZPRSA-N -1 3 287.345 -0.748 20 70 CBIDHM CS(=O)(=O)N[C@H]1CCC[C@H]1CNC(=O)c1cnn[n-]1 ZINC000160565130 351971366 /nfs/dbraw/zinc/97/13/66/351971366.db2.gz GJQHGNARQZKCMK-YUMQZZPRSA-N -1 3 287.345 -0.748 20 70 CBIDHM CS(=O)(=O)N[C@H]1CCC[C@H]1CNC(=O)c1cn[n-]n1 ZINC000160565130 351971369 /nfs/dbraw/zinc/97/13/69/351971369.db2.gz GJQHGNARQZKCMK-YUMQZZPRSA-N -1 3 287.345 -0.748 20 70 CBIDHM C[C@@H](C[N-]S(=O)(=O)c1c[nH]cn1)CN1CCOCC1 ZINC000160364594 327606544 /nfs/dbraw/zinc/60/65/44/327606544.db2.gz OFMACOGHADJSNE-JTQLQIEISA-N -1 3 288.373 -0.344 20 70 CBIDHM CCCC1(CNC(=O)c2[nH]c(=O)[n-]c(=O)c2N)CC1 ZINC000160715079 351971978 /nfs/dbraw/zinc/97/19/78/351971978.db2.gz NNUQOFGTAHINHU-UHFFFAOYSA-N -1 3 266.301 -0.045 20 70 CBIDHM COC[C@H](O)C[N-]S(=O)(=O)c1cn(C)c(Cl)n1 ZINC000160902404 351972874 /nfs/dbraw/zinc/97/28/74/351972874.db2.gz TVOZTXYQDJJNCQ-ZCFIWIBFSA-N -1 3 283.737 -0.641 20 70 CBIDHM O=C(C[N-]S(=O)(=O)c1ccc(Cl)s1)NCCO ZINC000159481404 327198682 /nfs/dbraw/zinc/19/86/82/327198682.db2.gz FHHYTUCODGEKOD-UHFFFAOYSA-N -1 3 298.773 -0.212 20 70 CBIDHM CC(C)N1CCN(C(=O)C[C@@H]2NC(=O)[N-]C2=O)CC1 ZINC000159792811 351965546 /nfs/dbraw/zinc/96/55/46/351965546.db2.gz YFQZOZWNKYMOKB-VIFPVBQESA-N -1 3 268.317 -0.863 20 70 CBIDHM CN1CC[C@@H]([N-]S(=O)(=O)C[C@@H]2CCCCO2)C1=O ZINC000160472709 327613392 /nfs/dbraw/zinc/61/33/92/327613392.db2.gz WCLQUBNUUQSAHD-VHSXEESVSA-N -1 3 276.358 -0.294 20 70 CBIDHM CN1CC[C@H]([N-]S(=O)(=O)C[C@H]2CCCCO2)C1=O ZINC000160472810 351969977 /nfs/dbraw/zinc/96/99/77/351969977.db2.gz WCLQUBNUUQSAHD-ZJUUUORDSA-N -1 3 276.358 -0.294 20 70 CBIDHM NC(=O)CO[N-]C(=O)/C=C/c1ccc2c(c1)OCO2 ZINC000160677832 327967958 /nfs/dbraw/zinc/96/79/58/327967958.db2.gz UVLHRYSENRMFSP-DUXPYHPUSA-N -1 3 264.237 -0.038 20 70 CBIDHM CN1CC[C@H]([N-]S(=O)(=O)C[C@H]2CCCO2)C1=O ZINC000160469838 327612543 /nfs/dbraw/zinc/61/25/43/327612543.db2.gz LIUFLQCFFFKYRP-BDAKNGLRSA-N -1 3 262.331 -0.685 20 70 CBIDHM Cc1nc(S(=O)(=O)[N-][C@H]2CCC(=O)N(C)C2)cn1C ZINC000160046275 351968186 /nfs/dbraw/zinc/96/81/86/351968186.db2.gz UAIYKPKZYZQFGW-VIFPVBQESA-N -1 3 286.357 -0.372 20 70 CBIDHM CCn1cc(S(=O)(=O)[N-]C[C@@]2(O)CCOC2)nc1C ZINC000218092443 352234914 /nfs/dbraw/zinc/23/49/14/352234914.db2.gz RWUGBUNMPJDFSP-NSHDSACASA-N -1 3 289.357 -0.359 20 70 CBIDHM CCn1cc(S(=O)(=O)[N-]CC[C@H](O)COC)nc1C ZINC000218093495 352235114 /nfs/dbraw/zinc/23/51/14/352235114.db2.gz NCEOMSCXMOHADF-JTQLQIEISA-N -1 3 291.373 -0.113 20 70 CBIDHM Cc1nc(S(=O)(=O)[N-]CC(=O)NC2CC=CC2)cn1C ZINC000160987255 544475410 /nfs/dbraw/zinc/47/54/10/544475410.db2.gz NRHKQRMGDPSHMJ-UHFFFAOYSA-N -1 3 298.368 -0.158 20 70 CBIDHM CS(=O)(=O)N[C@@H]1CCC[C@H]1CNC(=O)c1c[n-]nn1 ZINC000160564994 351971444 /nfs/dbraw/zinc/97/14/44/351971444.db2.gz GJQHGNARQZKCMK-JGVFFNPUSA-N -1 3 287.345 -0.748 20 70 CBIDHM CS(=O)(=O)N[C@@H]1CCC[C@H]1CNC(=O)c1cnn[n-]1 ZINC000160564994 351971446 /nfs/dbraw/zinc/97/14/46/351971446.db2.gz GJQHGNARQZKCMK-JGVFFNPUSA-N -1 3 287.345 -0.748 20 70 CBIDHM CS(=O)(=O)N[C@@H]1CCC[C@H]1CNC(=O)c1cn[n-]n1 ZINC000160564994 351971450 /nfs/dbraw/zinc/97/14/50/351971450.db2.gz GJQHGNARQZKCMK-JGVFFNPUSA-N -1 3 287.345 -0.748 20 70 CBIDHM C[N-]S(=O)(=O)c1cc(C(=O)N2CCNCC2)c(C)o1 ZINC000159408083 351963356 /nfs/dbraw/zinc/96/33/56/351963356.db2.gz CYYDCLGNWPAXAS-UHFFFAOYSA-N -1 3 287.341 -0.458 20 70 CBIDHM C[N-]S(=O)(=O)c1cc(C(=O)NCCO)ccc1F ZINC000159431861 351963610 /nfs/dbraw/zinc/96/36/10/351963610.db2.gz YJPBHCHTFCLMFY-UHFFFAOYSA-N -1 3 276.289 -0.544 20 70 CBIDHM COC[C@@H](O)C[N-]S(=O)(=O)c1cn(CC(C)C)cn1 ZINC000160900448 351972233 /nfs/dbraw/zinc/97/22/33/351972233.db2.gz VAQCBSIILHRHBL-JTQLQIEISA-N -1 3 291.373 -0.175 20 70 CBIDHM C[C@H]([N-]S(=O)(=O)c1cccs1)C(=O)N1CC(O)C1 ZINC000161493899 351974888 /nfs/dbraw/zinc/97/48/88/351974888.db2.gz ZZQPJICYEQPIBO-ZETCQYMHSA-N -1 3 290.366 -0.382 20 70 CBIDHM C[C@H](CO)C[N-]S(=O)(=O)c1cn(C)c(Cl)n1 ZINC000159707185 351965638 /nfs/dbraw/zinc/96/56/38/351965638.db2.gz JGYDHPPTFDWOFT-LURJTMIESA-N -1 3 267.738 -0.020 20 70 CBIDHM CN1CC[C@H]([N-]S(=O)(=O)C[C@@H]2CCCO2)C1=O ZINC000160469564 351970169 /nfs/dbraw/zinc/97/01/69/351970169.db2.gz LIUFLQCFFFKYRP-IUCAKERBSA-N -1 3 262.331 -0.685 20 70 CBIDHM COC[C@H](O)C[N-]S(=O)(=O)c1c[nH]c(C(C)C)n1 ZINC000160917612 544475056 /nfs/dbraw/zinc/47/50/56/544475056.db2.gz NQJJUYOSVUYUGT-MRVPVSSYSA-N -1 3 277.346 -0.181 20 70 CBIDHM CN1CC[C@H]([N-]S(=O)(=O)C[C@@H]2CCCCO2)C1=O ZINC000160472579 327613506 /nfs/dbraw/zinc/61/35/06/327613506.db2.gz WCLQUBNUUQSAHD-UWVGGRQHSA-N -1 3 276.358 -0.294 20 70 CBIDHM CN1CC[C@@H]([N-]S(=O)(=O)C[C@@H]2CCCO2)C1=O ZINC000160469684 351970621 /nfs/dbraw/zinc/97/06/21/351970621.db2.gz LIUFLQCFFFKYRP-DTWKUNHWSA-N -1 3 262.331 -0.685 20 70 CBIDHM COC[C@H](O)C[N-]S(=O)(=O)c1c(C)nn(C)c1Cl ZINC000160912247 351972327 /nfs/dbraw/zinc/97/23/27/351972327.db2.gz FTJATJYXNNCQKA-SSDOTTSWSA-N -1 3 297.764 -0.332 20 70 CBIDHM