smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc2nc([N-]c3ncnc(Nc4ccccc4F)c3N)sc2c1 ZINC000040759192 205080208 /nfs/dbraw/zinc/08/02/08/205080208.db2.gz QNPJEYIRMOHDRQ-UHFFFAOYSA-N -1 3 366.425 4.603 10 0 FJAEHM Cc1ccc(Nc2ncnc([N-]c3nc4c(cccc4C)s3)c2N)cc1 ZINC000040782033 205081174 /nfs/dbraw/zinc/08/11/74/205081174.db2.gz AWWKBHXUYQFKIK-UHFFFAOYSA-N -1 3 362.462 4.773 10 0 FJAEHM Cc1c(CNCc2cccs2)c(C(=O)[O-])c(C)n1-c1ccc(Cl)cc1 ZINC000021024811 211304456 /nfs/dbraw/zinc/30/44/56/211304456.db2.gz YVFDPCPAENIWAZ-UHFFFAOYSA-N -1 3 374.893 4.797 10 0 FJAEHM C[C@H]1CCc2c3c([n-]n(-c4ccccc4)c3=O)nc(-c3ccccc3)c2C1 ZINC000170622716 571268998 /nfs/dbraw/zinc/26/89/98/571268998.db2.gz RLZOOPPACNHOTG-HNNXBMFYSA-N -1 3 355.441 4.506 10 0 FJAEHM CC(C)(C)c1cc([N-]C(=O)Nc2ccc(Oc3ccncc3)cc2)on1 ZINC000040897151 581091716 /nfs/dbraw/zinc/09/17/16/581091716.db2.gz ORIFMUAUSBIDGC-UHFFFAOYSA-N -1 3 352.394 4.803 10 0 FJAEHM CCOC(=O)c1c(-c2ccc(CC)cc2)csc1[N-]C(=O)C(F)(F)F ZINC000001973727 210376173 /nfs/dbraw/zinc/37/61/73/210376173.db2.gz QXOPKEPVINYWLE-UHFFFAOYSA-N -1 3 371.380 4.655 10 0 FJAEHM [O-]c1ccccc1C1=N[C@@H](c2cccs2)N[C@H](c2ccc(F)cc2)C1 ZINC000058015099 571145421 /nfs/dbraw/zinc/14/54/21/571145421.db2.gz KRBNFUVRHRDULX-JXFKEZNVSA-N -1 3 352.434 4.815 10 0 FJAEHM Cc1cc(NC(=O)/C=C/c2ccc(Cl)cc2)cc(Br)c1[O-] ZINC000226243401 571276035 /nfs/dbraw/zinc/27/60/35/571276035.db2.gz GDCIWTIKNJBILV-QPJJXVBHSA-N -1 3 366.642 4.768 10 0 FJAEHM CC(C)Oc1c([O-])ccc2c1nc(C(C)C)n(-c1ccc(Cl)cc1)c2=O ZINC000039124351 205044821 /nfs/dbraw/zinc/04/48/21/205044821.db2.gz ZRWGZYOSNCAFFF-UHFFFAOYSA-N -1 3 372.852 4.655 10 0 FJAEHM Cc1cc(NC(=O)c2ccc(OC(C)C)cc2)cc(Br)c1[O-] ZINC000226242715 206119675 /nfs/dbraw/zinc/11/96/75/206119675.db2.gz POMFIAJBYVJPCT-UHFFFAOYSA-N -1 3 364.239 4.503 10 0 FJAEHM O=c1ccc(N2CCCCC2)c2oc(-c3ccccc3Cl)cc([O-])c1-2 ZINC000028639537 132378005 /nfs/dbraw/zinc/37/80/05/132378005.db2.gz AXLYQAAAYKYUEO-UHFFFAOYSA-N -1 3 355.821 4.809 10 0 FJAEHM O=c1cc(-c2ccccc2Cl)oc2c(N3CCCCC3)ccc([O-])c12 ZINC000028639537 132378006 /nfs/dbraw/zinc/37/80/06/132378006.db2.gz AXLYQAAAYKYUEO-UHFFFAOYSA-N -1 3 355.821 4.809 10 0 FJAEHM Cc1cc(SCC(=O)Nc2cc(Cl)ccc2[O-])nc2ccccc12 ZINC000040166033 205061219 /nfs/dbraw/zinc/06/12/19/205061219.db2.gz RBICKGDIVPOTNR-UHFFFAOYSA-N -1 3 358.850 4.633 10 0 FJAEHM Cc1ccc(-c2cc(=O)[n-]c(Nc3ccc(Br)c(C)c3)n2)cc1 ZINC000057341496 210208365 /nfs/dbraw/zinc/20/83/65/210208365.db2.gz MVWBYZMLFCVWCP-UHFFFAOYSA-N -1 3 370.250 4.560 10 0 FJAEHM COc1cc(CNc2ccc(C(C)C)cc2)cc(Br)c1[O-] ZINC000019912327 206327919 /nfs/dbraw/zinc/32/79/19/206327919.db2.gz OYZARGLTGORJND-UHFFFAOYSA-N -1 3 350.256 4.899 10 0 FJAEHM CC[C@@H]1CCc2c3c([n-]n(-c4ccccc4)c3=O)nc(-c3ccccc3)c2C1 ZINC000170622723 571269038 /nfs/dbraw/zinc/26/90/38/571269038.db2.gz VBIWSLSCRHILFI-MRXNPFEDSA-N -1 3 369.468 4.896 10 0 FJAEHM CCCOc1ccc(C(=O)Nc2cc(C)c([O-])c(Br)c2)cc1 ZINC000226242727 571276055 /nfs/dbraw/zinc/27/60/55/571276055.db2.gz FSYCWHMXNWYZJP-UHFFFAOYSA-N -1 3 364.239 4.504 10 0 FJAEHM Cc1cccc(-n2ncc3c2nc(S[C@@H](C)c2ccccc2)[n-]c3=O)c1 ZINC000009522491 204372302 /nfs/dbraw/zinc/37/23/02/204372302.db2.gz WRMJOZCPDFSXCG-AWEZNQCLSA-N -1 3 362.458 4.683 10 0 FJAEHM [O-]c1ccccc1C1=N[C@H](c2cccs2)N[C@@H](c2ccc(F)cc2)C1 ZINC000058015101 205246778 /nfs/dbraw/zinc/24/67/78/205246778.db2.gz KRBNFUVRHRDULX-OXQOHEQNSA-N -1 3 352.434 4.815 10 0 FJAEHM Cc1cccc(-c2cc(=O)[n-]c(Nc3ccc(Br)c(C)c3)n2)c1 ZINC000057341472 210209329 /nfs/dbraw/zinc/20/93/29/210209329.db2.gz OGGQXHWRTPVQMB-UHFFFAOYSA-N -1 3 370.250 4.560 10 0 FJAEHM COc1cc(CNc2ccccc2C(C)C)cc(Br)c1[O-] ZINC000019907181 206327606 /nfs/dbraw/zinc/32/76/06/206327606.db2.gz NKYWCUDVIDXCMJ-UHFFFAOYSA-N -1 3 350.256 4.899 10 0 FJAEHM [O-]c1ccccc1C1=N[C@@H](c2cccs2)N[C@@H](c2ccc(F)cc2)C1 ZINC000058015104 571145445 /nfs/dbraw/zinc/14/54/45/571145445.db2.gz KRBNFUVRHRDULX-UZLBHIALSA-N -1 3 352.434 4.815 10 0 FJAEHM COc1c(C)c(C[C@H](C)O)c2[nH]c3ccc(CC=C(C)C)cc3c2c1[O-] ZINC000006068926 560204972 /nfs/dbraw/zinc/20/49/72/560204972.db2.gz SDXRDEAECLPZHL-ZDUSSCGKSA-N -1 3 353.462 4.776 10 0 in-vitro FJAEHM CC[C@H]1CCc2c3c([n-]n(-c4ccccc4)c3=O)nc(-c3ccccc3)c2C1 ZINC000170622724 571269020 /nfs/dbraw/zinc/26/90/20/571269020.db2.gz VBIWSLSCRHILFI-INIZCTEOSA-N -1 3 369.468 4.896 10 0 FJAEHM O=C(Nc1ccc(F)cc1Cl)c1[n-]nc2c1CSc1ccccc1-2 ZINC000006748599 207160113 /nfs/dbraw/zinc/16/01/13/207160113.db2.gz BDMNWUYZLCWNMX-UHFFFAOYSA-N -1 3 359.813 4.727 10 0 FJAEHM O=C(Nc1ccc(F)cc1Cl)c1n[n-]c2c1CSc1ccccc1-2 ZINC000006748599 207160117 /nfs/dbraw/zinc/16/01/17/207160117.db2.gz BDMNWUYZLCWNMX-UHFFFAOYSA-N -1 3 359.813 4.727 10 0 FJAEHM C[C@@H]([N-]S(=O)(=O)c1cc(Cl)sc1Cl)c1cccc(Cl)c1 ZINC000032551139 208032025 /nfs/dbraw/zinc/03/20/25/208032025.db2.gz HKKFJZZAEAGARY-SSDOTTSWSA-N -1 3 370.710 4.748 10 0 FJAEHM C[C@@H]1CCc2c3c([n-]n(-c4ccccc4)c3=O)nc(-c3ccccc3)c2C1 ZINC000170622715 571269006 /nfs/dbraw/zinc/26/90/06/571269006.db2.gz RLZOOPPACNHOTG-OAHLLOKOSA-N -1 3 355.441 4.506 10 0 FJAEHM [O-][C@@](c1c[nH]c2ccccc21)(c1ncc(-c2ccccc2)o1)C(F)(F)F ZINC000008941362 207252268 /nfs/dbraw/zinc/25/22/68/207252268.db2.gz CGNXCEGQEKZDRG-SFHVURJKSA-N -1 3 358.319 4.621 10 0 FJAEHM CCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CC(=O)c4cc([O-])ccc4[C@H]3CC[C@]12C ZINC000065748362 221235802 /nfs/dbraw/zinc/23/58/02/221235802.db2.gz RKXZAKLFWUEYOB-RHDNAEHESA-N -1 3 370.489 4.991 10 0 in-vitro FJAEHM CC1=CCC/C(C)=C/[C@H](O)[C@H](C(C)C)[C@@H](OC(=O)c2ccc([O-])cc2)C1 ZINC000252695289 571292618 /nfs/dbraw/zinc/29/26/18/571292618.db2.gz XUVXBQLHPFQADG-OARJPNOMSA-N -1 3 358.478 4.627 10 0 FJAEHM Cc1cccc2c(C)cc(SCC(=O)Nc3cc(Cl)ccc3[O-])nc12 ZINC000040167070 208242462 /nfs/dbraw/zinc/24/24/62/208242462.db2.gz BYTYYCITRFQZNW-UHFFFAOYSA-N -1 3 372.877 4.941 10 0 FJAEHM [O-]c1ccccc1C1=N[C@H](c2ccc(Cl)cc2)N[C@H](c2ccccn2)C1 ZINC000058015106 208554198 /nfs/dbraw/zinc/55/41/98/208554198.db2.gz OHAKRPHKTGHELZ-FPOVZHCZSA-N -1 3 363.848 4.663 10 0 FJAEHM CC1=CCC[C@@](C)(O)/C=C/[C@H](C(C)C)[C@@H](OC(=O)c2ccc([O-])cc2)C1 ZINC000004025706 571205251 /nfs/dbraw/zinc/20/52/51/571205251.db2.gz AVRRAMZPNSQDIW-RODTYWDQSA-N -1 3 358.478 4.627 10 0 FJAEHM Cc1c([C@@H](C)NCc2ccc([O-])c(Cl)c2)cnn1-c1cccc(F)c1 ZINC000012441800 207378426 /nfs/dbraw/zinc/37/84/26/207378426.db2.gz DBQBLZJWSGTTMU-GFCCVEGCSA-N -1 3 359.832 4.530 10 0 FJAEHM Clc1cccc([N-]c2nnc(-c3ccc(Br)cc3)o2)c1 ZINC000006936982 571255158 /nfs/dbraw/zinc/25/51/58/571255158.db2.gz VDQUOVFVJRQUPR-UHFFFAOYSA-N -1 3 350.603 4.896 10 0 FJAEHM Cc1cc(NC(=O)c2cccc3ccccc32)cc(Br)c1[O-] ZINC000226242617 209365278 /nfs/dbraw/zinc/36/52/78/209365278.db2.gz STUXOJKTWMOYRA-UHFFFAOYSA-N -1 3 356.219 4.869 10 0 FJAEHM O=C(Nc1c(Cl)cc(Br)cc1Cl)c1ccc([O-])cc1 ZINC000020506004 220330669 /nfs/dbraw/zinc/33/06/69/220330669.db2.gz FWMVCLHCCCQZLH-UHFFFAOYSA-N -1 3 361.022 4.714 10 0 FJAEHM CCOC(=O)c1cc(-c2ccccc2[O-])nc2ccc(Br)cc21 ZINC000003108674 570551758 /nfs/dbraw/zinc/55/17/58/570551758.db2.gz UDCDKHILEJIUGU-UHFFFAOYSA-N -1 3 372.218 4.547 10 0 FJAEHM COc1ccc(NC(=O)c2[n-]nc3c2CSc2ccccc2-3)cc1Cl ZINC000006748597 207160044 /nfs/dbraw/zinc/16/00/44/207160044.db2.gz CIHGAGSNROQWKZ-UHFFFAOYSA-N -1 3 371.849 4.597 10 0 FJAEHM COc1ccc(NC(=O)c2n[n-]c3c2CSc2ccccc2-3)cc1Cl ZINC000006748597 207160049 /nfs/dbraw/zinc/16/00/49/207160049.db2.gz CIHGAGSNROQWKZ-UHFFFAOYSA-N -1 3 371.849 4.597 10 0 FJAEHM [O-]c1ccccc1C1=N[C@H](c2cccs2)N[C@H](c2ccc(F)cc2)C1 ZINC000058015097 221097521 /nfs/dbraw/zinc/09/75/21/221097521.db2.gz KRBNFUVRHRDULX-OXJNMPFZSA-N -1 3 352.434 4.815 10 0 FJAEHM COc1c(C)c(C[C@@H](C)O)c2[nH]c3ccc(CC=C(C)C)cc3c2c1[O-] ZINC000006068925 560204976 /nfs/dbraw/zinc/20/49/76/560204976.db2.gz SDXRDEAECLPZHL-CYBMUJFWSA-N -1 3 353.462 4.776 10 0 in-vitro FJAEHM