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[nH]cc3c(=O)ncnc1-3)cc2=O ZINC000730657623 1069768160 /nfs/dbraw/zinc/76/81/60/1069768160.db2.gz RTFIIJTTWFWZEO-UHFFFAOYSA-N 0 2 413.350 -0.260 20 10 HBCDLN CNC(=O)c1cc(S(=O)(=O)Nc2ccc(O)c(S(=O)(=O)NC)c2)cn1C ZINC000790406362 1070471848 /nfs/dbraw/zinc/47/18/48/1070471848.db2.gz OTSUWZMLOWWQER-UHFFFAOYSA-N 0 2 402.454 -0.201 20 10 HBCDLN CNS(=O)(=O)c1cc(NS(=O)(=O)c2ccc3c(c2)C(=O)NC3=O)ccc1O ZINC000790406865 1070471819 /nfs/dbraw/zinc/47/18/19/1070471819.db2.gz IOQJPDPBYVQRFD-UHFFFAOYSA-N 0 2 411.417 -0.015 20 10 HBCDLN O=C1NC(=S)NC(=O)C1=CNNc1ccc(S(=O)(=O)[N-]c2ccccn2)c[nH+]1 ZINC000914869034 1071658792 /nfs/dbraw/zinc/65/87/92/1071658792.db2.gz UIYCTTYNUUALFX-UHFFFAOYSA-N 0 2 419.448 -0.391 20 10 HBCDLN O=C([C@@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c(O)c3c21)N1CCS(=O)(=O)CC1 ZINC001185546124 1071518879 /nfs/dbraw/zinc/51/88/79/1071518879.db2.gz BEWZVSFAFFHUGG-SSDOTTSWSA-N 0 2 409.372 -0.163 20 10 HBCDLN O=C([C@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c(O)c3c21)N1CCS(=O)(=O)CC1 ZINC001185546125 1071519288 /nfs/dbraw/zinc/51/92/88/1071519288.db2.gz BEWZVSFAFFHUGG-ZETCQYMHSA-N 0 2 409.372 -0.163 20 10 HBCDLN NC(=O)N1CCN(C(=O)[C@@H]2CC(=O)c3oc(=O)c4cc(O)c(O)c(O)c4c32)CC1 ZINC001185546955 1071519159 /nfs/dbraw/zinc/51/91/59/1071519159.db2.gz GDWIXLPAFYLNRV-SSDOTTSWSA-N 0 2 403.347 -0.197 20 10 HBCDLN NC(=O)N1CCN(C(=O)[C@H]2CC(=O)c3oc(=O)c4cc(O)c(O)c(O)c4c32)CC1 ZINC001185546971 1071519112 /nfs/dbraw/zinc/51/91/12/1071519112.db2.gz GDWIXLPAFYLNRV-ZETCQYMHSA-N 0 2 403.347 -0.197 20 10 HBCDLN O=C([C@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c(O)c3c21)N1CC[C@@H](O)[C@@H](CO)C1 ZINC001185548465 1071517491 /nfs/dbraw/zinc/51/74/91/1071517491.db2.gz PWZMRAIEFQOCIX-KHQFGBGNSA-N 0 2 405.359 -0.219 20 10 HBCDLN O=C([C@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c(O)c3c21)N1CC[C@H](O)[C@H](CO)C1 ZINC001185548467 1071517060 /nfs/dbraw/zinc/51/70/60/1071517060.db2.gz PWZMRAIEFQOCIX-NRPADANISA-N 0 2 405.359 -0.219 20 10 HBCDLN O=C([C@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c(O)c3c21)N1CC[C@@H](O)[C@H](CO)C1 ZINC001185548470 1071517276 /nfs/dbraw/zinc/51/72/76/1071517276.db2.gz PWZMRAIEFQOCIX-OYNCUSHFSA-N 0 2 405.359 -0.219 20 10 HBCDLN O=C([C@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c(O)c3c21)N1CC[C@H](O)[C@@H](CO)C1 ZINC001185548474 1071517139 /nfs/dbraw/zinc/51/71/39/1071517139.db2.gz PWZMRAIEFQOCIX-WEDXCCLWSA-N 0 2 405.359 -0.219 20 10 HBCDLN NC(=O)[C@@H]1CN(C(=O)[C@@H]2CC(=O)c3oc(=O)c4cc(O)c(O)c(O)c4c32)CCO1 ZINC001185548920 1071517345 /nfs/dbraw/zinc/51/73/45/1071517345.db2.gz RRMFQQFBSVWCAT-LDWIPMOCSA-N 0 2 404.331 -0.708 20 10 HBCDLN NC(=O)[C@H]1CN(C(=O)[C@@H]2CC(=O)c3oc(=O)c4cc(O)c(O)c(O)c4c32)CCO1 ZINC001185548921 1071517455 /nfs/dbraw/zinc/51/74/55/1071517455.db2.gz RRMFQQFBSVWCAT-LHLIQPBNSA-N 0 2 404.331 -0.708 20 10 HBCDLN NC(=O)[C@H]1CN(C(=O)[C@H]2CC(=O)c3oc(=O)c4cc(O)c(O)c(O)c4c32)CCO1 ZINC001185548922 1071517368 /nfs/dbraw/zinc/51/73/68/1071517368.db2.gz RRMFQQFBSVWCAT-QUBYGPBYSA-N 0 2 404.331 -0.708 20 10 HBCDLN NC(=O)[C@@H]1CN(C(=O)[C@H]2CC(=O)c3oc(=O)c4cc(O)c(O)c(O)c4c32)CCO1 ZINC001185548923 1071517181 /nfs/dbraw/zinc/51/71/81/1071517181.db2.gz RRMFQQFBSVWCAT-WKEGUHRASA-N 0 2 404.331 -0.708 20 10 HBCDLN CS(=O)(=O)NC1CN(C(=O)[C@@H]2CC(=O)c3oc(=O)c4cc(O)c(O)c(O)c4c32)C1 ZINC001185549182 1071517245 /nfs/dbraw/zinc/51/72/45/1071517245.db2.gz TYRQYGNVEYUFNC-SSDOTTSWSA-N 0 2 424.387 -0.660 20 10 HBCDLN CS(=O)(=O)NC1CN(C(=O)[C@H]2CC(=O)c3oc(=O)c4cc(O)c(O)c(O)c4c32)C1 ZINC001185549195 1071517009 /nfs/dbraw/zinc/51/70/09/1071517009.db2.gz TYRQYGNVEYUFNC-ZETCQYMHSA-N 0 2 424.387 -0.660 20 10 HBCDLN O=C([C@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c(O)c3c21)N1CC[C@H](CO)[C@@H](O)C1 ZINC001185549606 1071517394 /nfs/dbraw/zinc/51/73/94/1071517394.db2.gz WJQSHVGOHYDFRB-LWINAJNOSA-N 0 2 405.359 -0.219 20 10 HBCDLN O=C([C@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c(O)c3c21)N1CC[C@H](CO)[C@H](O)C1 ZINC001185549607 1071517101 /nfs/dbraw/zinc/51/71/01/1071517101.db2.gz WJQSHVGOHYDFRB-RGNHYFCHSA-N 0 2 405.359 -0.219 20 10 HBCDLN O=C([C@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c(O)c3c21)N1CC[C@@H](CO)[C@@H](O)C1 ZINC001185549608 1071517564 /nfs/dbraw/zinc/51/75/64/1071517564.db2.gz WJQSHVGOHYDFRB-UBJUHAIHSA-N 0 2 405.359 -0.219 20 10 HBCDLN O=C([C@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c(O)c3c21)N1CC[C@@H](CO)[C@H](O)C1 ZINC001185549609 1071517307 /nfs/dbraw/zinc/51/73/07/1071517307.db2.gz WJQSHVGOHYDFRB-YVZVNANGSA-N 0 2 405.359 -0.219 20 10 HBCDLN O=C(NC[C@@H]1CNC(=O)CO1)[C@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c(O)c3c21 ZINC001185552102 1071518177 /nfs/dbraw/zinc/51/81/77/1071518177.db2.gz CCJNROONVVZVJO-BQBZGAKWSA-N 0 2 404.331 -0.789 20 10 HBCDLN O=C(NC[C@@H]1CNC(=O)CO1)[C@@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c(O)c3c21 ZINC001185552103 1071518050 /nfs/dbraw/zinc/51/80/50/1071518050.db2.gz CCJNROONVVZVJO-NKWVEPMBSA-N 0 2 404.331 -0.789 20 10 HBCDLN O=C(NC[C@H]1CNC(=O)CO1)[C@@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c(O)c3c21 ZINC001185552104 1071517943 /nfs/dbraw/zinc/51/79/43/1071517943.db2.gz CCJNROONVVZVJO-RNFRBKRXSA-N 0 2 404.331 -0.789 20 10 HBCDLN O=C(NC[C@H]1CNC(=O)CO1)[C@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c(O)c3c21 ZINC001185552105 1071518278 /nfs/dbraw/zinc/51/82/78/1071518278.db2.gz CCJNROONVVZVJO-RQJHMYQMSA-N 0 2 404.331 -0.789 20 10 HBCDLN COC(=O)[C@@H](NC(=O)[C@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c(O)c3c21)[C@@H](C)O ZINC001185552830 1071518363 /nfs/dbraw/zinc/51/83/63/1071518363.db2.gz KYRPNKDSTYGCQV-JPOPXJHUSA-N 0 2 407.331 -0.382 20 10 HBCDLN COC(=O)[C@@H](NC(=O)[C@@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c(O)c3c21)[C@@H](C)O ZINC001185552831 1071518115 /nfs/dbraw/zinc/51/81/15/1071518115.db2.gz KYRPNKDSTYGCQV-YZGOCOMISA-N 0 2 407.331 -0.382 20 10 HBCDLN O=C(N[C@@H]1CCC(=O)NC1=O)[C@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c(O)c3c21 ZINC001185552903 1071518090 /nfs/dbraw/zinc/51/80/90/1071518090.db2.gz LXHRLMARUVUVOL-CAHLUQPWSA-N 0 2 402.315 -0.499 20 10 HBCDLN O=C(N[C@H]1CCC(=O)NC1=O)[C@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c(O)c3c21 ZINC001185552917 1071518139 /nfs/dbraw/zinc/51/81/39/1071518139.db2.gz LXHRLMARUVUVOL-FSPLSTOPSA-N 0 2 402.315 -0.499 20 10 HBCDLN O=C(N[C@@H]1CCC(=O)NC1=O)[C@@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c(O)c3c21 ZINC001185552919 1071517972 /nfs/dbraw/zinc/51/79/72/1071517972.db2.gz LXHRLMARUVUVOL-IYSWYEEDSA-N 0 2 402.315 -0.499 20 10 HBCDLN O=C(N[C@H]1CCC(=O)NC1=O)[C@@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c(O)c3c21 ZINC001185552921 1071517904 /nfs/dbraw/zinc/51/79/04/1071517904.db2.gz LXHRLMARUVUVOL-VDTYLAMSSA-N 0 2 402.315 -0.499 20 10 HBCDLN CS(=O)(=O)N1CC(NC(=O)[C@@H]2CC(=O)c3oc(=O)c4cc(O)c(O)c(O)c4c32)C1 ZINC001185553344 1071518242 /nfs/dbraw/zinc/51/82/42/1071518242.db2.gz PIRDADCBAKDXIW-SSDOTTSWSA-N 0 2 424.387 -0.660 20 10 HBCDLN CS(=O)(=O)N1CC(NC(=O)[C@H]2CC(=O)c3oc(=O)c4cc(O)c(O)c(O)c4c32)C1 ZINC001185553345 1071517992 /nfs/dbraw/zinc/51/79/92/1071517992.db2.gz PIRDADCBAKDXIW-ZETCQYMHSA-N 0 2 424.387 -0.660 20 10 HBCDLN O=C(N[C@H]1CCS(=O)(=O)C1)[C@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c(O)c3c21 ZINC001185553366 1071518407 /nfs/dbraw/zinc/51/84/07/1071518407.db2.gz PSHWPQLBSLKFMH-BQBZGAKWSA-N 0 2 409.372 -0.117 20 10 HBCDLN O=C(N[C@H]1CCS(=O)(=O)C1)[C@@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c(O)c3c21 ZINC001185553369 1071518068 /nfs/dbraw/zinc/51/80/68/1071518068.db2.gz PSHWPQLBSLKFMH-NKWVEPMBSA-N 0 2 409.372 -0.117 20 10 HBCDLN O=C(N[C@@H]1CCS(=O)(=O)C1)[C@@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c(O)c3c21 ZINC001185553370 1071518012 /nfs/dbraw/zinc/51/80/12/1071518012.db2.gz PSHWPQLBSLKFMH-RNFRBKRXSA-N 0 2 409.372 -0.117 20 10 HBCDLN O=C(N[C@@H]1CCS(=O)(=O)C1)[C@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c(O)c3c21 ZINC001185553372 1071518317 /nfs/dbraw/zinc/51/83/17/1071518317.db2.gz PSHWPQLBSLKFMH-RQJHMYQMSA-N 0 2 409.372 -0.117 20 10 HBCDLN CNS(=O)(=O)CCNC(=O)[C@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c(O)c3c21 ZINC001185554014 1071518031 /nfs/dbraw/zinc/51/80/31/1071518031.db2.gz UVSKMACOVYHNEG-LURJTMIESA-N 0 2 412.376 -0.755 20 10 HBCDLN CNS(=O)(=O)CCNC(=O)[C@@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c(O)c3c21 ZINC001185554015 1071518202 /nfs/dbraw/zinc/51/82/02/1071518202.db2.gz UVSKMACOVYHNEG-ZCFIWIBFSA-N 0 2 412.376 -0.755 20 10 HBCDLN O=C(NC1CN(C2COC2)C1)[C@@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c(O)c3c21 ZINC001185558963 1071518821 /nfs/dbraw/zinc/51/88/21/1071518821.db2.gz UDOLLXIEPBTBEN-SECBINFHSA-N 0 2 402.359 -0.221 20 10 HBCDLN O=C(NC1CN(C2COC2)C1)[C@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c(O)c3c21 ZINC001185558964 1071518738 /nfs/dbraw/zinc/51/87/38/1071518738.db2.gz UDOLLXIEPBTBEN-VIFPVBQESA-N 0 2 402.359 -0.221 20 10 HBCDLN