smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)c1cnn2c1[nH]c(COC(=O)Cn1[n-]cc3c(=O)ncnc1-3)cc2=O ZINC000730657623 1069768156 /nfs/dbraw/zinc/76/81/56/1069768156.db2.gz RTFIIJTTWFWZEO-UHFFFAOYSA-N -1 0 413.350 -0.260 20 10 HBCDRM COCCN1C(=O)C(=CNc2ccc(C(=O)NCC(=O)OC)cc2)C(=O)NC1=S ZINC000730974829 1069773211 /nfs/dbraw/zinc/77/32/11/1069773211.db2.gz QSQUMZMYNNUJDT-LCYFTJDESA-N -1 0 420.447 -0.225 20 10 HBCDRM COCCN1C(=O)C(=CNc2ccc(C(=O)NCC(=O)OC)cc2)C(=O)NC1=S ZINC000730974830 1069773223 /nfs/dbraw/zinc/77/32/23/1069773223.db2.gz QSQUMZMYNNUJDT-UKTHLTGXSA-N -1 0 420.447 -0.225 20 10 HBCDRM COCCN1C(=O)C(=CN[C@@H](C)c2cccc(S(N)(=O)=O)c2)C(=O)NC1=S ZINC000730983568 1069773269 /nfs/dbraw/zinc/77/32/69/1069773269.db2.gz CYUWZONQKLIOAB-AVMBBCFPSA-N -1 0 412.493 -0.242 20 10 HBCDRM COCCN1C(=O)C(=CN[C@H](C)c2cccc(S(N)(=O)=O)c2)C(=O)NC1=S ZINC000730983569 1069773047 /nfs/dbraw/zinc/77/30/47/1069773047.db2.gz CYUWZONQKLIOAB-PEHNMLCRSA-N -1 0 412.493 -0.242 20 10 HBCDRM COCCN1C(=O)C(=CN[C@H](C)c2cccc(S(N)(=O)=O)c2)C(=O)NC1=S ZINC000730983570 1069773105 /nfs/dbraw/zinc/77/31/05/1069773105.db2.gz CYUWZONQKLIOAB-QQMDNXKGSA-N -1 0 412.493 -0.242 20 10 HBCDRM COCCN1C(=O)C(=CN[C@@H](C)c2cccc(S(N)(=O)=O)c2)C(=O)NC1=S ZINC000730983571 1069773237 /nfs/dbraw/zinc/77/32/37/1069773237.db2.gz CYUWZONQKLIOAB-YWEFTTLKSA-N -1 0 412.493 -0.242 20 10 HBCDRM CS(=O)(=O)CCCS(=O)(=O)Nc1ccc(NS(C)(=O)=O)c(C(=O)[O-])c1 ZINC000776507217 1071811243 /nfs/dbraw/zinc/81/12/43/1071811243.db2.gz RTSQQKXISFYHAM-UHFFFAOYSA-N -1 0 414.483 -0.067 20 10 HBCDRM COC(=O)CCN(C)S(=O)(=O)Nc1ccc(NS(C)(=O)=O)c(C(=O)[O-])c1 ZINC000776507814 1071811131 /nfs/dbraw/zinc/81/11/31/1071811131.db2.gz VPOYCMZHWMKPHO-UHFFFAOYSA-N -1 0 409.442 -0.092 20 10 HBCDRM COc1ccc(N2CCN(C(=O)C=CC(=O)NCCc3nc(=O)o[n-]3)CC2)cc1 ZINC000790071914 1070459058 /nfs/dbraw/zinc/45/90/58/1070459058.db2.gz ATIGBOPMOOZHET-SREVYHEPSA-N -1 0 401.423 -0.065 20 10 HBCDRM COc1ccc(N2CCN(C(=O)C=CC(=O)NCCc3nc(=O)o[n-]3)CC2)cc1 ZINC000790071915 1070458975 /nfs/dbraw/zinc/45/89/75/1070458975.db2.gz ATIGBOPMOOZHET-VOTSOKGWSA-N -1 0 401.423 -0.065 20 10 HBCDRM CNS(=O)(=O)c1cc(NS(=O)(=O)CCCS(=O)(=O)N(C)C)ccc1[O-] ZINC000811700371 1070813693 /nfs/dbraw/zinc/81/36/93/1070813693.db2.gz KSYWFQDROOWDBX-UHFFFAOYSA-N -1 0 415.515 -0.677 20 10 HBCDRM N=c1nc2c(ncn2COCCO)c(N)n1C(=O)c1cc(=O)n(-c2ccccc2)[n-]1 ZINC001147880756 1071129864 /nfs/dbraw/zinc/12/98/64/1071129864.db2.gz GUFXKXKVILAQKR-UHFFFAOYSA-N -1 0 410.394 -0.306 20 10 HBCDRM COC(=O)[C@H]1CCS(=O)(=O)C12CN(C(=O)c1cc(=O)n(-c3ccccc3)[n-]1)C2 ZINC001147884406 1071129691 /nfs/dbraw/zinc/12/96/91/1071129691.db2.gz SATZQPPCSJGRHK-CYBMUJFWSA-N -1 0 405.432 -0.032 20 10 HBCDRM COC(=O)[C@@H]1CCS(=O)(=O)C12CN(C(=O)c1cc(=O)n(-c3ccccc3)[n-]1)C2 ZINC001147884407 1071129858 /nfs/dbraw/zinc/12/98/58/1071129858.db2.gz SATZQPPCSJGRHK-ZDUSSCGKSA-N -1 0 405.432 -0.032 20 10 HBCDRM O=C([O-])CN1CCCn2nc(C(=O)NCCc3cc(O)c(O)cc3O)cc2C1=O ZINC001178371453 1071285377 /nfs/dbraw/zinc/28/53/77/1071285377.db2.gz CMEWZCBMRRZJDE-UHFFFAOYSA-N -1 0 404.379 -0.097 20 10 HBCDRM O=C([O-])CN1CCCn2nc(C(=O)NCC(=O)c3ccc(O)c(O)c3)cc2C1=O ZINC001178374042 1071286707 /nfs/dbraw/zinc/28/67/07/1071286707.db2.gz LJJSKXXNIGFPEN-UHFFFAOYSA-N -1 0 402.363 -0.163 20 10 HBCDRM COC(=O)CNC(=O)CNC(=O)CN(C)Cc1cc2c(C)cc(=O)oc2cc1[O-] ZINC001184360871 1071492134 /nfs/dbraw/zinc/49/21/34/1071492134.db2.gz SWMBODGGXCHXFS-UHFFFAOYSA-N -1 0 405.407 -0.356 20 10 HBCDRM O=C([C@@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c([O-])c3c21)N1CCS(=O)(=O)CC1 ZINC001185546124 1071518869 /nfs/dbraw/zinc/51/88/69/1071518869.db2.gz BEWZVSFAFFHUGG-SSDOTTSWSA-N -1 0 409.372 -0.163 20 10 HBCDRM O=C([C@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c([O-])c3c21)N1CCS(=O)(=O)CC1 ZINC001185546125 1071519280 /nfs/dbraw/zinc/51/92/80/1071519280.db2.gz BEWZVSFAFFHUGG-ZETCQYMHSA-N -1 0 409.372 -0.163 20 10 HBCDRM NC(=O)N1CCN(C(=O)[C@@H]2CC(=O)c3oc(=O)c4cc(O)c(O)c([O-])c4c32)CC1 ZINC001185546955 1071519148 /nfs/dbraw/zinc/51/91/48/1071519148.db2.gz GDWIXLPAFYLNRV-SSDOTTSWSA-N -1 0 403.347 -0.197 20 10 HBCDRM NC(=O)N1CCN(C(=O)[C@H]2CC(=O)c3oc(=O)c4cc(O)c(O)c([O-])c4c32)CC1 ZINC001185546971 1071519098 /nfs/dbraw/zinc/51/90/98/1071519098.db2.gz GDWIXLPAFYLNRV-ZETCQYMHSA-N -1 0 403.347 -0.197 20 10 HBCDRM O=C([C@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c([O-])c3c21)N1CC[C@@H](O)[C@@H](CO)C1 ZINC001185548465 1071517478 /nfs/dbraw/zinc/51/74/78/1071517478.db2.gz PWZMRAIEFQOCIX-KHQFGBGNSA-N -1 0 405.359 -0.219 20 10 HBCDRM O=C([C@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c([O-])c3c21)N1CC[C@H](O)[C@H](CO)C1 ZINC001185548467 1071517040 /nfs/dbraw/zinc/51/70/40/1071517040.db2.gz PWZMRAIEFQOCIX-NRPADANISA-N -1 0 405.359 -0.219 20 10 HBCDRM O=C([C@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c([O-])c3c21)N1CC[C@@H](O)[C@H](CO)C1 ZINC001185548470 1071517265 /nfs/dbraw/zinc/51/72/65/1071517265.db2.gz PWZMRAIEFQOCIX-OYNCUSHFSA-N -1 0 405.359 -0.219 20 10 HBCDRM O=C([C@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c([O-])c3c21)N1CC[C@H](O)[C@@H](CO)C1 ZINC001185548474 1071517127 /nfs/dbraw/zinc/51/71/27/1071517127.db2.gz PWZMRAIEFQOCIX-WEDXCCLWSA-N -1 0 405.359 -0.219 20 10 HBCDRM NC(=O)[C@@H]1CN(C(=O)[C@@H]2CC(=O)c3oc(=O)c4cc(O)c(O)c([O-])c4c32)CCO1 ZINC001185548920 1071517337 /nfs/dbraw/zinc/51/73/37/1071517337.db2.gz RRMFQQFBSVWCAT-LDWIPMOCSA-N -1 0 404.331 -0.708 20 10 HBCDRM NC(=O)[C@H]1CN(C(=O)[C@@H]2CC(=O)c3oc(=O)c4cc(O)c(O)c([O-])c4c32)CCO1 ZINC001185548921 1071517443 /nfs/dbraw/zinc/51/74/43/1071517443.db2.gz RRMFQQFBSVWCAT-LHLIQPBNSA-N -1 0 404.331 -0.708 20 10 HBCDRM NC(=O)[C@H]1CN(C(=O)[C@H]2CC(=O)c3oc(=O)c4cc(O)c(O)c([O-])c4c32)CCO1 ZINC001185548922 1071517359 /nfs/dbraw/zinc/51/73/59/1071517359.db2.gz RRMFQQFBSVWCAT-QUBYGPBYSA-N -1 0 404.331 -0.708 20 10 HBCDRM NC(=O)[C@@H]1CN(C(=O)[C@H]2CC(=O)c3oc(=O)c4cc(O)c(O)c([O-])c4c32)CCO1 ZINC001185548923 1071517165 /nfs/dbraw/zinc/51/71/65/1071517165.db2.gz RRMFQQFBSVWCAT-WKEGUHRASA-N -1 0 404.331 -0.708 20 10 HBCDRM CS(=O)(=O)NC1CN(C(=O)[C@@H]2CC(=O)c3oc(=O)c4cc(O)c(O)c([O-])c4c32)C1 ZINC001185549182 1071517233 /nfs/dbraw/zinc/51/72/33/1071517233.db2.gz TYRQYGNVEYUFNC-SSDOTTSWSA-N -1 0 424.387 -0.660 20 10 HBCDRM CS(=O)(=O)NC1CN(C(=O)[C@H]2CC(=O)c3oc(=O)c4cc(O)c(O)c([O-])c4c32)C1 ZINC001185549195 1071516996 /nfs/dbraw/zinc/51/69/96/1071516996.db2.gz TYRQYGNVEYUFNC-ZETCQYMHSA-N -1 0 424.387 -0.660 20 10 HBCDRM O=C([C@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c([O-])c3c21)N1CC[C@H](CO)[C@@H](O)C1 ZINC001185549606 1071517389 /nfs/dbraw/zinc/51/73/89/1071517389.db2.gz WJQSHVGOHYDFRB-LWINAJNOSA-N -1 0 405.359 -0.219 20 10 HBCDRM O=C([C@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c([O-])c3c21)N1CC[C@H](CO)[C@H](O)C1 ZINC001185549607 1071517085 /nfs/dbraw/zinc/51/70/85/1071517085.db2.gz WJQSHVGOHYDFRB-RGNHYFCHSA-N -1 0 405.359 -0.219 20 10 HBCDRM O=C([C@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c([O-])c3c21)N1CC[C@@H](CO)[C@@H](O)C1 ZINC001185549608 1071517550 /nfs/dbraw/zinc/51/75/50/1071517550.db2.gz WJQSHVGOHYDFRB-UBJUHAIHSA-N -1 0 405.359 -0.219 20 10 HBCDRM O=C([C@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c([O-])c3c21)N1CC[C@@H](CO)[C@H](O)C1 ZINC001185549609 1071517296 /nfs/dbraw/zinc/51/72/96/1071517296.db2.gz WJQSHVGOHYDFRB-YVZVNANGSA-N -1 0 405.359 -0.219 20 10 HBCDRM O=C(NC[C@@H]1CNC(=O)CO1)[C@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c([O-])c3c21 ZINC001185552102 1071518162 /nfs/dbraw/zinc/51/81/62/1071518162.db2.gz CCJNROONVVZVJO-BQBZGAKWSA-N -1 0 404.331 -0.789 20 10 HBCDRM O=C(NC[C@@H]1CNC(=O)CO1)[C@@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c([O-])c3c21 ZINC001185552103 1071518043 /nfs/dbraw/zinc/51/80/43/1071518043.db2.gz CCJNROONVVZVJO-NKWVEPMBSA-N -1 0 404.331 -0.789 20 10 HBCDRM O=C(NC[C@H]1CNC(=O)CO1)[C@@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c([O-])c3c21 ZINC001185552104 1071517928 /nfs/dbraw/zinc/51/79/28/1071517928.db2.gz CCJNROONVVZVJO-RNFRBKRXSA-N -1 0 404.331 -0.789 20 10 HBCDRM O=C(NC[C@H]1CNC(=O)CO1)[C@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c([O-])c3c21 ZINC001185552105 1071518265 /nfs/dbraw/zinc/51/82/65/1071518265.db2.gz CCJNROONVVZVJO-RQJHMYQMSA-N -1 0 404.331 -0.789 20 10 HBCDRM COC(=O)[C@@H](NC(=O)[C@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c([O-])c3c21)[C@@H](C)O ZINC001185552830 1071518349 /nfs/dbraw/zinc/51/83/49/1071518349.db2.gz KYRPNKDSTYGCQV-JPOPXJHUSA-N -1 0 407.331 -0.382 20 10 HBCDRM COC(=O)[C@@H](NC(=O)[C@@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c([O-])c3c21)[C@@H](C)O ZINC001185552831 1071518107 /nfs/dbraw/zinc/51/81/07/1071518107.db2.gz KYRPNKDSTYGCQV-YZGOCOMISA-N -1 0 407.331 -0.382 20 10 HBCDRM O=C(N[C@@H]1CCC(=O)NC1=O)[C@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c([O-])c3c21 ZINC001185552903 1071518082 /nfs/dbraw/zinc/51/80/82/1071518082.db2.gz LXHRLMARUVUVOL-CAHLUQPWSA-N -1 0 402.315 -0.499 20 10 HBCDRM O=C(N[C@H]1CCC(=O)NC1=O)[C@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c([O-])c3c21 ZINC001185552917 1071518131 /nfs/dbraw/zinc/51/81/31/1071518131.db2.gz LXHRLMARUVUVOL-FSPLSTOPSA-N -1 0 402.315 -0.499 20 10 HBCDRM O=C(N[C@@H]1CCC(=O)NC1=O)[C@@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c([O-])c3c21 ZINC001185552919 1071517961 /nfs/dbraw/zinc/51/79/61/1071517961.db2.gz LXHRLMARUVUVOL-IYSWYEEDSA-N -1 0 402.315 -0.499 20 10 HBCDRM O=C(N[C@H]1CCC(=O)NC1=O)[C@@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c([O-])c3c21 ZINC001185552921 1071517892 /nfs/dbraw/zinc/51/78/92/1071517892.db2.gz LXHRLMARUVUVOL-VDTYLAMSSA-N -1 0 402.315 -0.499 20 10 HBCDRM CS(=O)(=O)N1CC(NC(=O)[C@@H]2CC(=O)c3oc(=O)c4cc(O)c(O)c([O-])c4c32)C1 ZINC001185553344 1071518231 /nfs/dbraw/zinc/51/82/31/1071518231.db2.gz PIRDADCBAKDXIW-SSDOTTSWSA-N -1 0 424.387 -0.660 20 10 HBCDRM CS(=O)(=O)N1CC(NC(=O)[C@H]2CC(=O)c3oc(=O)c4cc(O)c(O)c([O-])c4c32)C1 ZINC001185553345 1071517984 /nfs/dbraw/zinc/51/79/84/1071517984.db2.gz PIRDADCBAKDXIW-ZETCQYMHSA-N -1 0 424.387 -0.660 20 10 HBCDRM O=C(N[C@H]1CCS(=O)(=O)C1)[C@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c([O-])c3c21 ZINC001185553366 1071518392 /nfs/dbraw/zinc/51/83/92/1071518392.db2.gz PSHWPQLBSLKFMH-BQBZGAKWSA-N -1 0 409.372 -0.117 20 10 HBCDRM O=C(N[C@H]1CCS(=O)(=O)C1)[C@@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c([O-])c3c21 ZINC001185553369 1071518060 /nfs/dbraw/zinc/51/80/60/1071518060.db2.gz PSHWPQLBSLKFMH-NKWVEPMBSA-N -1 0 409.372 -0.117 20 10 HBCDRM O=C(N[C@@H]1CCS(=O)(=O)C1)[C@@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c([O-])c3c21 ZINC001185553370 1071518005 /nfs/dbraw/zinc/51/80/05/1071518005.db2.gz PSHWPQLBSLKFMH-RNFRBKRXSA-N -1 0 409.372 -0.117 20 10 HBCDRM O=C(N[C@@H]1CCS(=O)(=O)C1)[C@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c([O-])c3c21 ZINC001185553372 1071518300 /nfs/dbraw/zinc/51/83/00/1071518300.db2.gz PSHWPQLBSLKFMH-RQJHMYQMSA-N -1 0 409.372 -0.117 20 10 HBCDRM CNS(=O)(=O)CCNC(=O)[C@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c([O-])c3c21 ZINC001185554014 1071518024 /nfs/dbraw/zinc/51/80/24/1071518024.db2.gz UVSKMACOVYHNEG-LURJTMIESA-N -1 0 412.376 -0.755 20 10 HBCDRM CNS(=O)(=O)CCNC(=O)[C@@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c([O-])c3c21 ZINC001185554015 1071518195 /nfs/dbraw/zinc/51/81/95/1071518195.db2.gz UVSKMACOVYHNEG-ZCFIWIBFSA-N -1 0 412.376 -0.755 20 10 HBCDRM O=C(NC1CN(C2COC2)C1)[C@@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c([O-])c3c21 ZINC001185558963 1071518811 /nfs/dbraw/zinc/51/88/11/1071518811.db2.gz UDOLLXIEPBTBEN-SECBINFHSA-N -1 0 402.359 -0.221 20 10 HBCDRM O=C(NC1CN(C2COC2)C1)[C@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c([O-])c3c21 ZINC001185558964 1071518733 /nfs/dbraw/zinc/51/87/33/1071518733.db2.gz UDOLLXIEPBTBEN-VIFPVBQESA-N -1 0 402.359 -0.221 20 10 HBCDRM