smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(C)cc1NS(=O)(=O)c1cc(Br)cc2c1N(C(C)=O)[C@H](C)C2 ZINC000004732514 194394033 /nfs/dbraw/zinc/39/40/33/194394033.db2.gz CVLFYWJOCUEKEF-GFCCVEGCSA-N 0 2 453.358 3.864 10 0 JHAELN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)Nc3ccc(OC)cc3OC)c21 ZINC000002458901 554222644 /nfs/dbraw/zinc/22/26/44/554222644.db2.gz WDFVNOVEDFALIB-UHFFFAOYSA-N 0 2 469.357 3.566 10 0 JHAELN C[C@@H](OC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)C(=O)N(C)C1CCCCC1 ZINC000008685583 562952520 /nfs/dbraw/zinc/95/25/20/562952520.db2.gz QIOCURSVBYILSV-OAHLLOKOSA-N 0 2 450.582 3.885 10 0 JHAELN CCOc1ccc(CC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)cc1OCC ZINC000004001691 562931864 /nfs/dbraw/zinc/93/18/64/562931864.db2.gz RMSYWAHYSPWIEV-UHFFFAOYSA-N 0 2 459.524 3.762 10 0 JHAELN COc1ccc(Oc2cc(N(C)CCOc3ccc(C[C@H]4SC(=O)NC4=O)cc3)ncn2)cc1 ZINC000033972992 563111463 /nfs/dbraw/zinc/11/14/63/563111463.db2.gz CHHXEZSCHQVSRE-HXUWFJFHSA-N 0 2 480.546 3.687 10 0 world JHAELN O=C(Nc1ccc(O)cc1)c1cc(I)cc(I)c1O ZINC000040939346 563158686 /nfs/dbraw/zinc/15/86/86/563158686.db2.gz GIQHXXLEWZVBLC-UHFFFAOYSA-N 0 2 481.027 3.559 10 0 JHAELN COc1ccc(OC)c(NS(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)[C@H](C)C3)c1 ZINC000004732414 194394023 /nfs/dbraw/zinc/39/40/23/194394023.db2.gz GXRAYHRYZFTTHR-LLVKDONJSA-N 0 2 469.357 3.565 10 0 JHAELN COc1ccc(Oc2cc(N(C)CCOc3ccc(C[C@@H]4SC(=O)NC4=O)cc3)ncn2)cc1 ZINC000033972993 563111473 /nfs/dbraw/zinc/11/14/73/563111473.db2.gz CHHXEZSCHQVSRE-FQEVSTJZSA-N 0 2 480.546 3.687 10 0 world JHAELN COc1ccc(NS(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)[C@@H](C)C3)c(OC)c1 ZINC000004732368 524685331 /nfs/dbraw/zinc/68/53/31/524685331.db2.gz FIKJTCDAYUFJBA-NSHDSACASA-N 0 2 469.357 3.565 10 0 JHAELN Cc1noc(C)c1S(=O)(=O)Nc1ccc(C(=O)N2CCN(c3cccc(C)c3C)CC2)cc1 ZINC000004001652 194368434 /nfs/dbraw/zinc/36/84/34/194368434.db2.gz GVNIQKASPKJBGK-UHFFFAOYSA-N 0 2 468.579 3.671 10 0 JHAELN O=C(/C=C\c1cccs1)NC(=S)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000033363272 527658684 /nfs/dbraw/zinc/65/86/84/527658684.db2.gz CJUSTOVOZOBIJT-YVMONPNESA-N 0 2 450.592 3.532 10 0 JHAELN CCOc1ccccc1NS(=O)(=O)c1cc(Br)cc2c1N(C(C)=O)[C@H](C)C2 ZINC000004732487 194393984 /nfs/dbraw/zinc/39/39/84/194393984.db2.gz AVWJQYADIRNFAM-GFCCVEGCSA-N 0 2 453.358 3.946 10 0 JHAELN CCOc1ccc(OCC)c(NS(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)CC3)c1 ZINC000002494247 554227857 /nfs/dbraw/zinc/22/78/57/554227857.db2.gz SGORHEZXQSXUSW-UHFFFAOYSA-N 0 2 483.384 3.956 10 0 JHAELN O=C(CCc1nnc(Cc2cccc(C(F)(F)F)c2)[nH]c1=O)N1CCN(c2ccccc2F)CC1 ZINC000034768439 569658953 /nfs/dbraw/zinc/65/89/53/569658953.db2.gz NHFPIHQQKNIIBO-UHFFFAOYSA-N 0 2 489.473 3.607 10 0 JHAELN O=C([O-])C[C@@H]1CCN(C(=O)c2ccc3c(c2)OCO3)C[C@@H]1CC1=[NH+]CCc2cc(F)ccc21 ZINC000049590589 560083671 /nfs/dbraw/zinc/08/36/71/560083671.db2.gz NHAFXCVGFJBKJZ-YJBOKZPZSA-N 0 2 452.482 3.543 10 0 biogenic JHAELN COc1ccc(C)cc1NS(=O)(=O)c1cc(Br)cc2c1N(C(C)=O)[C@@H](C)C2 ZINC000004732518 194394093 /nfs/dbraw/zinc/39/40/93/194394093.db2.gz CVLFYWJOCUEKEF-LBPRGKRZSA-N 0 2 453.358 3.864 10 0 JHAELN COc1ccc(NS(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)[C@H](C)C3)c(OC)c1 ZINC000004732365 524686013 /nfs/dbraw/zinc/68/60/13/524686013.db2.gz FIKJTCDAYUFJBA-LLVKDONJSA-N 0 2 469.357 3.565 10 0 JHAELN Cc1cc(Cn2c[nH+]c3c2C[C@H](C(=O)[O-])N(C(=O)C(c2ccccc2)c2ccccc2)C3)ccc1N ZINC000028103246 563056169 /nfs/dbraw/zinc/05/61/69/563056169.db2.gz KLVDUSUYBDMJKR-AREMUKBSSA-N 0 2 480.568 3.992 10 0 in-vitro JHAELN CCOc1ccccc1NS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2 ZINC000004732299 521553656 /nfs/dbraw/zinc/55/36/56/521553656.db2.gz LBASKRVCLKOYPH-UHFFFAOYSA-N 0 2 465.369 3.948 10 0 JHAELN COc1ccc(C)cc1NS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2 ZINC000004732306 523843807 /nfs/dbraw/zinc/84/38/07/523843807.db2.gz OYWBSOQGTNVQDB-UHFFFAOYSA-N 0 2 465.369 3.866 10 0 JHAELN CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4ccccc4OC)CC3)c(OC(F)F)c21 ZINC000000598759 562918379 /nfs/dbraw/zinc/91/83/79/562918379.db2.gz DEISLDFBMJLVTC-UHFFFAOYSA-N 0 2 491.466 3.795 10 0 investigational JHAELN COCCCNC(=O)CCc1nnc(-c2ccc(OCc3cccc(Cl)c3)c(OC)c2)[nH]c1=O ZINC000034766508 523315954 /nfs/dbraw/zinc/31/59/54/523315954.db2.gz SIKXLUJOKHTKEY-UHFFFAOYSA-N 0 2 486.956 3.571 10 0 JHAELN C[C@H](OC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)C(=O)N(C)C1CCCCC1 ZINC000008685582 562952501 /nfs/dbraw/zinc/95/25/01/562952501.db2.gz QIOCURSVBYILSV-HNNXBMFYSA-N 0 2 450.582 3.885 10 0 JHAELN CCOc1ccccc1NS(=O)(=O)c1cc(Br)cc2c1N(C(C)=O)[C@@H](C)C2 ZINC000004732491 194393974 /nfs/dbraw/zinc/39/39/74/194393974.db2.gz AVWJQYADIRNFAM-LBPRGKRZSA-N 0 2 453.358 3.946 10 0 JHAELN COc1ccc(OC)c(NS(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)[C@@H](C)C3)c1 ZINC000004732415 194394051 /nfs/dbraw/zinc/39/40/51/194394051.db2.gz GXRAYHRYZFTTHR-NSHDSACASA-N 0 2 469.357 3.565 10 0 JHAELN Cc1ccc(S(=O)(=O)Nc2ccc3nnc(-c4cccc(Br)c4)n3n2)cc1C ZINC000033277243 525608806 /nfs/dbraw/zinc/60/88/06/525608806.db2.gz HYFTVYHHISSLLK-UHFFFAOYSA-N 0 2 458.341 3.971 10 0 JHAELN O=C(/C=C\c1ccc2c(c1)OCO2)Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1 ZINC000033306952 527657043 /nfs/dbraw/zinc/65/70/43/527657043.db2.gz PFJBPXDSCODZJD-SDQBBNPISA-N 0 2 474.498 3.811 10 0 JHAELN COc1ccc(N2C(=O)NC(=O)C(=C(NCc3ccc(F)cc3)Nc3ccccc3)C2=O)cc1 ZINC000101382459 569795436 /nfs/dbraw/zinc/79/54/36/569795436.db2.gz WJXVFJJMEHINQY-DQRAZIAOSA-N 0 2 460.465 3.531 10 0 JHAELN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)Nc3cc(C)ccc3OC)c21 ZINC000009673484 555397263 /nfs/dbraw/zinc/39/72/63/555397263.db2.gz RIEUHBFAZVMJEY-UHFFFAOYSA-N 0 2 453.358 3.866 10 0 JHAELN COc1ccc(N2C(=O)NC(=O)C(=C(NCc3cccc(C)c3)Nc3ccccc3)C2=O)cc1 ZINC000101382439 569795513 /nfs/dbraw/zinc/79/55/13/569795513.db2.gz CEYSWNNELAEDCJ-FCQUAONHSA-N 0 2 456.502 3.700 10 0 JHAELN CCOc1ccccc1NS(=O)(=O)c1cc(Br)cc2c1N(C(=O)CC)CC2 ZINC000002459226 554222586 /nfs/dbraw/zinc/22/25/86/554222586.db2.gz PLTRFYVGBBSEHW-UHFFFAOYSA-N 0 2 453.358 3.948 10 0 JHAELN