smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCN1CCN(c2ccc(C[N-]S(=O)(=O)c3cn(C)c(=O)n(C)c3=O)cc2F)CC1 ZINC000730268900 1073388085 /nfs/dbraw/zinc/38/80/85/1073388085.db2.gz JFOKTSVOMADTHL-UHFFFAOYSA-N -1 3 439.513 -0.157 20 10 IBCDHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)NCCS(=O)(=O)NC[C@H]2CCCCO2)c1 ZINC000732300779 1073423733 /nfs/dbraw/zinc/42/37/33/1073423733.db2.gz GQPCPTPGEZGGHB-CYBMUJFWSA-N -1 3 435.524 -0.018 20 10 IBCDHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)NCCS(=O)(=O)NC[C@@H]2CCCCO2)c1 ZINC000732300780 1073423473 /nfs/dbraw/zinc/42/34/73/1073423473.db2.gz GQPCPTPGEZGGHB-ZDUSSCGKSA-N -1 3 435.524 -0.018 20 10 IBCDHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)N[C@H]2CC(=O)N(CCN3CCOCC3)C2)c1 ZINC000743418653 1073548971 /nfs/dbraw/zinc/54/89/71/1073548971.db2.gz NYBIEDBPMWMCEJ-AWEZNQCLSA-N -1 3 426.495 -0.573 20 10 IBCDHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)N[C@@H]2CC(=O)N(CCN3CCOCC3)C2)c1 ZINC000743418658 1073548849 /nfs/dbraw/zinc/54/88/49/1073548849.db2.gz NYBIEDBPMWMCEJ-CQSZACIVSA-N -1 3 426.495 -0.573 20 10 IBCDHM COCCCS(=O)(=O)N1CCN(C(=O)c2cc(NS(C)(=O)=O)ccc2[O-])CC1 ZINC000771089298 1073671979 /nfs/dbraw/zinc/67/19/79/1073671979.db2.gz CNZXAYJQDCOFLU-UHFFFAOYSA-N -1 3 435.524 -0.112 20 10 IBCDHM C[C@H](CNC(=O)C(=O)N[C@@H]1CCCN(Cc2cc(Cl)ccc2[O-])C1)S(N)(=O)=O ZINC000784767528 1072998199 /nfs/dbraw/zinc/99/81/99/1072998199.db2.gz OXYUUUBPJSDZIA-BXUZGUMPSA-N -1 3 432.930 -0.081 20 10 IBCDHM C[C@@H](CNC(=O)C(=O)N[C@H]1CCCN(Cc2cc(Cl)ccc2[O-])C1)S(N)(=O)=O ZINC000784767529 1072998088 /nfs/dbraw/zinc/99/80/88/1072998088.db2.gz OXYUUUBPJSDZIA-FZMZJTMJSA-N -1 3 432.930 -0.081 20 10 IBCDHM C[C@H](CNC(=O)C(=O)N[C@H]1CCCN(Cc2cc(Cl)ccc2[O-])C1)S(N)(=O)=O ZINC000784767530 1072998051 /nfs/dbraw/zinc/99/80/51/1072998051.db2.gz OXYUUUBPJSDZIA-RISCZKNCSA-N -1 3 432.930 -0.081 20 10 IBCDHM C[C@@H](CNC(=O)C(=O)N[C@@H]1CCCN(Cc2cc(Cl)ccc2[O-])C1)S(N)(=O)=O ZINC000784767531 1072998294 /nfs/dbraw/zinc/99/82/94/1072998294.db2.gz OXYUUUBPJSDZIA-SMDDNHRTSA-N -1 3 432.930 -0.081 20 10 IBCDHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)N2CCN(S(=O)(=O)c3cc[nH]n3)CC2)c1 ZINC000788176536 1073765087 /nfs/dbraw/zinc/76/50/87/1073765087.db2.gz MHQLVHKFPVDCSU-UHFFFAOYSA-N -1 3 429.480 -0.367 20 10 IBCDHM CNS(=O)(=O)Nc1ccc([N-]S(=O)(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)cc1 ZINC000797430984 1073007117 /nfs/dbraw/zinc/00/71/17/1073007117.db2.gz DWQXZTWKXNDSFN-UHFFFAOYSA-N -1 3 425.448 -0.107 20 10 IBCDHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)N2CCN(C(=O)CN3CCOCC3)CC2)c1 ZINC000919810400 1072921427 /nfs/dbraw/zinc/92/14/27/1072921427.db2.gz RLKNZXKBUDIUHY-UHFFFAOYSA-N -1 3 426.495 -0.620 20 10 IBCDHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)N2CCN(S(=O)(=O)N3CCOCC3)CC2)c1 ZINC000919811942 1072921875 /nfs/dbraw/zinc/92/18/75/1072921875.db2.gz QLAZGQWKTNRNOX-UHFFFAOYSA-N -1 3 448.523 -0.902 20 10 IBCDHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)N2CCN(C(=O)CN3C(=O)CCC3=O)CC2)c1 ZINC000919819660 1072922529 /nfs/dbraw/zinc/92/25/29/1072922529.db2.gz VJDBEDCRWJOPGN-UHFFFAOYSA-N -1 3 438.462 -0.803 20 10 IBCDHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)N2CCN(CC(=O)N3CCOCC3)CC2)c1 ZINC000920431005 1072947919 /nfs/dbraw/zinc/94/79/19/1072947919.db2.gz KGWSJXNODYLFJP-UHFFFAOYSA-N -1 3 426.495 -0.620 20 10 IBCDHM O=C(c1cc(O)c([O-])c(O)c1)N1C[C@H]2[C@@H](C1)S(=O)(=O)CC[C@@H]2C(=O)N1CCOCC1 ZINC001148583943 1074114480 /nfs/dbraw/zinc/11/44/80/1074114480.db2.gz IHJKGABHOQJZOD-WOSRLPQWSA-N -1 3 440.474 -0.463 20 10 IBCDHM O=C(c1cc(O)c([O-])c(O)c1)N1C[C@H]2[C@@H](C1)S(=O)(=O)CC[C@H]2C(=O)N1CCOCC1 ZINC001148583944 1074114527 /nfs/dbraw/zinc/11/45/27/1074114527.db2.gz IHJKGABHOQJZOD-XJKCOSOUSA-N -1 3 440.474 -0.463 20 10 IBCDHM O=C([C@H]1CC(=O)c2oc(=O)c3cc([O-])c(O)c([O-])c3c21)N1CC(=O)NC[C@]12CC[NH2+]C2 ZINC001158102927 1073170944 /nfs/dbraw/zinc/17/09/44/1073170944.db2.gz YEONFDDZINECQU-FFVOIRBGSA-N -1 3 429.385 -0.730 20 10 IBCDHM O=C([C@H]1CC(=O)c2oc(=O)c3cc([O-])c(O)c([O-])c3c21)N1CC(=O)NC[C@@]12CC[NH2+]C2 ZINC001158102928 1073171280 /nfs/dbraw/zinc/17/12/80/1073171280.db2.gz YEONFDDZINECQU-FHZGZLOMSA-N -1 3 429.385 -0.730 20 10 IBCDHM O=C([C@@H]1CC(=O)c2oc(=O)c3cc([O-])c(O)c([O-])c3c21)N1CC(=O)NC[C@@]12CC[NH2+]C2 ZINC001158102929 1073171293 /nfs/dbraw/zinc/17/12/93/1073171293.db2.gz YEONFDDZINECQU-SQFXPLBJSA-N -1 3 429.385 -0.730 20 10 IBCDHM O=C([C@@H]1CC(=O)c2oc(=O)c3cc([O-])c(O)c([O-])c3c21)N1CC(=O)NC[C@]12CC[NH2+]C2 ZINC001158102930 1073171313 /nfs/dbraw/zinc/17/13/13/1073171313.db2.gz YEONFDDZINECQU-ZPWHCFADSA-N -1 3 429.385 -0.730 20 10 IBCDHM O=C(NC[C@H]1C[C@H]2C[NH2+]CCN2C1)[C@@H]1CC(=O)c2oc(=O)c3cc([O-])c(O)c([O-])c3c21 ZINC001219765912 1073377490 /nfs/dbraw/zinc/37/74/90/1073377490.db2.gz HKUHICKZNDCKNX-OUAUKWLOSA-N -1 3 429.429 -0.010 20 10 IBCDHM O=C(NC[C@H]1C[C@H]2C[NH2+]CCN2C1)[C@H]1CC(=O)c2oc(=O)c3cc([O-])c(O)c([O-])c3c21 ZINC001219765913 1073377414 /nfs/dbraw/zinc/37/74/14/1073377414.db2.gz HKUHICKZNDCKNX-VWYCJHECSA-N -1 3 429.429 -0.010 20 10 IBCDHM COC(=O)C1(NC(=O)[C@@H]2CC(=O)c3oc(=O)c4cc([O-])c(O)c([O-])c4c32)CC[NH2+]CC1 ZINC001220001882 1073383123 /nfs/dbraw/zinc/38/31/23/1073383123.db2.gz ZKHKHKVCQBFBKE-MRVPVSSYSA-N -1 3 432.385 -0.009 20 10 IBCDHM COC(=O)C1(NC(=O)[C@H]2CC(=O)c3oc(=O)c4cc([O-])c(O)c([O-])c4c32)CC[NH2+]CC1 ZINC001220001883 1073383299 /nfs/dbraw/zinc/38/32/99/1073383299.db2.gz ZKHKHKVCQBFBKE-QMMMGPOBSA-N -1 3 432.385 -0.009 20 10 IBCDHM CN1CCN(C(=O)N2CCN(C(=O)c3cc(NS(C)(=O)=O)ccc3[O-])CC2)CC1 ZINC001443496221 1074434091 /nfs/dbraw/zinc/43/40/91/1074434091.db2.gz PFGHEIUKNFYCGK-UHFFFAOYSA-N -1 3 425.511 -0.111 20 10 IBCDHM COc1ccc(N2CCN(CCC[N-]S(=O)(=O)c3cn(C)c(=O)[nH]c3=O)CC2)cc1 ZINC001462754658 1074516644 /nfs/dbraw/zinc/51/66/44/1074516644.db2.gz QNPCUFHMNAEUMT-UHFFFAOYSA-N -1 3 437.522 -0.015 20 10 IBCDHM