smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)Nc1ccc(-c2ccnc3c2C[C@H](C(=O)NCc2ccc(N4CCN(C)CC4)cc2)O3)cc1 ZINC000061905856 563210400 /nfs/dbraw/zinc/21/04/00/563210400.db2.gz WNVQXVJXZJYQJY-AREMUKBSSA-N 0 1 485.588 3.079 3 10 JGCFMN Cc1ccc(S(=O)(=O)n2cc3c4c2C(=O)c2[nH]nc(-c5ccc(O)cc5)c2C4=NCC3)cc1 ZINC000013687129 562984478 /nfs/dbraw/zinc/98/44/78/562984478.db2.gz NPHYUSAJPFDOGE-UHFFFAOYSA-N 0 1 458.499 3.067 1 10 JGCFMN COC(=O)CCc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccc(C)[n+]([O-])c2)cc1 ZINC000034176845 563112420 /nfs/dbraw/zinc/11/24/20/563112420.db2.gz JBOCAVWGWXRRSG-UHFFFAOYSA-N 0 1 488.949 3.419 1 10 JGCFMN CO[C@@H]1[C@H]([NH3+])C[C@H]2O[C@]1(C)n1c3ccc(O)c([O-])c3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4=O ZINC000040421322 563141518 /nfs/dbraw/zinc/14/15/18/563141518.db2.gz MPFXTYXHOXVKPU-YWVZRHFBSA-N 0 1 498.495 3.145 1 10 in-vitro JGCFMN COc1ccc(N2CCN(C[C@H](O)CN3CCC(c4ccccc4)(c4ccccc4)C3=O)CC2)cc1 ZINC000053151150 563205012 /nfs/dbraw/zinc/20/50/12/563205012.db2.gz VJBNDAYBGOHBHM-MHZLTWQESA-N 0 1 485.628 3.397 1 10 JGCFMN COc1ccc(N2CCN(C[C@@H](O)CN3CCC(c4ccccc4)(c4ccccc4)C3=O)CC2)cc1 ZINC000053151151 563205103 /nfs/dbraw/zinc/20/51/03/563205103.db2.gz VJBNDAYBGOHBHM-HHHXNRCGSA-N 0 1 485.628 3.397 1 10 JGCFMN COc1cc(C[C@H]2NCCc3cc(O)c(O)c(I)c32)cc(OC)c1OC ZINC000013449117 562964551 /nfs/dbraw/zinc/96/45/51/562964551.db2.gz RHEGWTHJUCANNE-GFCCVEGCSA-N 0 1 471.291 3.158 1 10 JGCFMN C/C(CCc1ccnc(N)c1)=C(/CO)C[C@@]12O[C@]1(C(=O)OC1CCCC1)C(=O)c1ccccc1C2=O ZINC000085592712 291491138 /nfs/dbraw/zinc/49/11/38/291491138.db2.gz KJBSRKNOGCNOQM-UYUBVUQESA-N 0 1 490.556 3.368 1 10 biogenic,in-vitro JGCFMN Cc1ccc(S(=O)(=O)n2cc3c4c2C(=O)c2c(-c5ccc(O)cc5)n[nH]c2C4=NCC3)cc1 ZINC000013687163 562984503 /nfs/dbraw/zinc/98/45/03/562984503.db2.gz GRMCYVYRTOSFER-UHFFFAOYSA-N 0 1 458.499 3.067 1 10 JGCFMN COc1cc(C[C@@H]2NCCc3cc(O)c(O)c(I)c32)cc(OC)c1OC ZINC000013449114 562964530 /nfs/dbraw/zinc/96/45/30/562964530.db2.gz RHEGWTHJUCANNE-LBPRGKRZSA-N 0 1 471.291 3.158 1 10 JGCFMN COC(=O)c1c(OCc2ccccn2)cc(=O)n2c1CCN(Cc1ccc3c(c1)CCCN3C)CC2 ZINC000020351021 563016010 /nfs/dbraw/zinc/01/60/10/563016010.db2.gz BDVTYSHIMFVZLG-UHFFFAOYSA-N 0 1 488.588 3.050 1 10 JGCFMN Cc1ccc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(S(C)(=O)=O)cc2)cn1 ZINC000038659370 563135238 /nfs/dbraw/zinc/13/52/38/563135238.db2.gz NJJBNAKDZXDSKH-UHFFFAOYSA-N 0 1 464.952 3.479 1 10 JGCFMN CN1CCN(c2ccc(CNC(=O)[C@]3(C)Cc4c(nccc4-c4ccc5c(c4)OCO5)O3)cc2)CC1 ZINC000061906200 563210421 /nfs/dbraw/zinc/21/04/21/563210421.db2.gz QZVXLMQUFQARSD-NDEPHWFRSA-N 0 1 486.572 3.239 3 10 JGCFMN COc1cc2c(c(Cl)c1Cl)C(=O)[C@@](CC[N@@H+](C)[C@@H](CO)C(=O)[O-])(c1ccccc1)C2=O ZINC000028571018 563070915 /nfs/dbraw/zinc/07/09/15/563070915.db2.gz PYGWLXDQXXPREL-FPTDNZKUSA-N 0 1 466.317 3.086 1 10 JGCFMN CC(=O)Nc1ccc(-c2ccnc3c2C[C@](C)(C(=O)NCc2ccc(N4CCN(C)CC4)cc2)O3)cc1 ZINC000061898374 563209907 /nfs/dbraw/zinc/20/99/07/563209907.db2.gz QSVLURMWXSFVOU-GDLZYMKVSA-N 0 1 499.615 3.469 3 10 JGCFMN COc1ccc([C@@H]2SCC(=O)N2c2ccc(S(=O)(=O)Nc3ccccn3)cc2)c(O)c1 ZINC000045290617 563184891 /nfs/dbraw/zinc/18/48/91/563184891.db2.gz GZLCSLHEVALUCA-NRFANRHFSA-N 0 1 457.533 3.375 1 10 JGCFMN CN1CCN(c2ccc(CNC(=O)[C@@]3(C)Cc4c(nccc4-c4ccc5c(c4)OCO5)O3)cc2)CC1 ZINC000061906199 563210441 /nfs/dbraw/zinc/21/04/41/563210441.db2.gz QZVXLMQUFQARSD-MUUNZHRXSA-N 0 1 486.572 3.239 3 10 JGCFMN NCOc1cc(CCC(=O)C[C@H](O)CCc2cc(O)c(O)c(OC3CCCC3)c2)ccc1O ZINC000085625567 560069374 /nfs/dbraw/zinc/06/93/74/560069374.db2.gz MXWZUDVRVSFQNU-LJQANCHMSA-N 0 1 459.539 3.305 1 10 biogenic,in-vitro JGCFMN Cc1ncccc1C(=O)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(S(C)(=O)=O)cc1 ZINC000038659368 563135229 /nfs/dbraw/zinc/13/52/29/563135229.db2.gz PBWWTQKHYGHNOV-UHFFFAOYSA-N 0 1 464.952 3.479 1 10 JGCFMN CC[C@@]1(O)C(=O)OCc2c(=O)n3c(cc21)-c1nc2ccc([O-])c(C[NH2+]C4CCCCC4)c2cc1C3 ZINC000003794500 562928202 /nfs/dbraw/zinc/92/82/02/562928202.db2.gz FYIHCJZMJODENF-MHZLTWQESA-N 0 1 475.545 3.208 1 10 JGCFMN COc1cc2c(c(Cl)c1Cl)C(=O)[C@](CC[N@@H+](C)[C@@H](CO)C(=O)[O-])(c1ccccc1)C2=O ZINC000028571017 563070907 /nfs/dbraw/zinc/07/09/07/563070907.db2.gz PYGWLXDQXXPREL-RCDICMHDSA-N 0 1 466.317 3.086 1 10 JGCFMN CS(=O)(=O)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2cccnc2)cc1 ZINC000036403840 563129915 /nfs/dbraw/zinc/12/99/15/563129915.db2.gz KQVKONIVITVLAM-UHFFFAOYSA-N 0 1 450.925 3.170 1 10 JGCFMN CS(=O)(=O)c1ccc(CCCC(=O)N2CCc3c(Cl)c(O)c(O)c(Cl)c3C2)nc1 ZINC000058583797 563207946 /nfs/dbraw/zinc/20/79/46/563207946.db2.gz YUOFSBZIDMHQRX-UHFFFAOYSA-N 0 1 459.351 3.111 1 10 JGCFMN COC(=O)[C@]12O[C@@]1(C/C(CO)=C(\C)CCc1ccnc(N)c1)C(=O)c1cccc(CC(C)C)c1C2=O ZINC000085592689 560065602 /nfs/dbraw/zinc/06/56/02/560065602.db2.gz HZIJBAOCDDDGND-IKGCTUPYSA-N 0 1 492.572 3.254 1 10 biogenic,in-vitro JGCFMN NCOc1cc(CCC(=O)C[C@H](O)CCc2cc(O)c(O)c(OCc3cccc(O)c3)c2)ccc1O ZINC000085625489 560069367 /nfs/dbraw/zinc/06/93/67/560069367.db2.gz FOKQPRBBTHCTKN-JOCHJYFZSA-N 0 1 497.544 3.269 1 10 biogenic,in-vitro JGCFMN Cc1cc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(S(C)(=O)=O)cc2)ccn1 ZINC000038430166 563134483 /nfs/dbraw/zinc/13/44/83/563134483.db2.gz HTNDACHVFIJNRL-UHFFFAOYSA-N 0 1 464.952 3.479 1 10 JGCFMN CC(=O)Nc1ccc(-c2ccnc3c2C[C@@H](C(=O)NCc2ccc(N4CCN(C)CC4)cc2)O3)cc1 ZINC000061905857 563210378 /nfs/dbraw/zinc/21/03/78/563210378.db2.gz WNVQXVJXZJYQJY-SANMLTNESA-N 0 1 485.588 3.079 3 10 JGCFMN CS(=O)(=O)c1ccc(S(=O)(=O)Nc2ccc(Br)cc2C(=O)c2ccncc2)cc1 ZINC000038578032 563135133 /nfs/dbraw/zinc/13/51/33/563135133.db2.gz DZRGWDNZRXMHAP-UHFFFAOYSA-N 0 1 495.376 3.279 1 10 JGCFMN COc1ccc([C@H]2SCC(=O)N2c2ccc(S(=O)(=O)Nc3ccccn3)cc2)c(O)c1 ZINC000045290614 563184897 /nfs/dbraw/zinc/18/48/97/563184897.db2.gz GZLCSLHEVALUCA-OAQYLSRUSA-N 0 1 457.533 3.375 1 10 JGCFMN COCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2C(=O)c2ccccc2)cc1 ZINC000040423952 563142659 /nfs/dbraw/zinc/14/26/59/563142659.db2.gz WBURUULAWCPTFS-UHFFFAOYSA-N 0 1 453.520 3.486 1 10 JGCFMN CC(=O)Nc1ccc(-c2ccnc3c2C[C@@](C)(C(=O)NCc2ccc(N4CCN(C)CC4)cc2)O3)cc1 ZINC000061898373 563209929 /nfs/dbraw/zinc/20/99/29/563209929.db2.gz QSVLURMWXSFVOU-LJAQVGFWSA-N 0 1 499.615 3.469 3 10 JGCFMN