smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cccc2nc(CCC(=O)N3CCCC[C@@H]3CCO)[nH]c21 ZINC000090164557 185284342 /nfs/dbraw/zinc/28/43/42/185284342.db2.gz GXECOTHWZBQOKB-CQSZACIVSA-N 0 1 315.417 2.567 30 0 DFACMN Cc1cccc(C(=O)Nc2ccc(N3CCN(C)CC3)c(N)c2)c1 ZINC000226265425 201770334 /nfs/dbraw/zinc/77/03/34/201770334.db2.gz NKWPVVPBMKFCRT-UHFFFAOYSA-N 0 1 324.428 2.581 30 0 DFACMN Cc1cccc(NC[C@H]2CC(=O)N(CCc3ccccc3)C2)n1 ZINC000097163363 193682891 /nfs/dbraw/zinc/68/28/91/193682891.db2.gz WJXXNAFYXATQBX-QGZVFWFLSA-N 0 1 309.413 2.893 30 0 DFACMN Nc1ccc2c(n1)NC(=O)C[C@H]2c1cnc(CC2CCCC2)[nH]1 ZINC000095512053 185376378 /nfs/dbraw/zinc/37/63/78/185376378.db2.gz FNHWAEJZUIQZIY-GFCCVEGCSA-N 0 1 311.389 2.594 30 0 DFACMN NC(=O)c1ccc(NC(=O)c2cc(-c3ccc(F)cc3)n[nH]2)cc1 ZINC000057412752 184037411 /nfs/dbraw/zinc/03/74/11/184037411.db2.gz IXKDTWPMEJMMAZ-UHFFFAOYSA-N 0 1 324.315 2.567 30 0 DFACMN FC(F)(F)[C@@H](Cc1ccncc1)Nc1ccc2nn[nH]c2c1 ZINC000097038141 426441241 /nfs/dbraw/zinc/44/12/41/426441241.db2.gz MHTNJJMEAKOVEF-CYBMUJFWSA-N 0 1 307.279 2.938 30 0 DFACMN FC(F)(F)[C@@H](Cc1ccncc1)Nc1ccc2n[nH]nc2c1 ZINC000097038141 426441245 /nfs/dbraw/zinc/44/12/45/426441245.db2.gz MHTNJJMEAKOVEF-CYBMUJFWSA-N 0 1 307.279 2.938 30 0 DFACMN CN(Cc1noc2c1CCCC2)[C@@H]1CCOC2(CCOCC2)C1 ZINC000082138581 192360750 /nfs/dbraw/zinc/36/07/50/192360750.db2.gz PDPTXPJOBIZVSH-CQSZACIVSA-N 0 1 320.433 2.713 30 0 DFACMN Cc1ccccc1C(=O)Nc1cc(N)ccc1N1CCN(C)CC1 ZINC000226258483 426618805 /nfs/dbraw/zinc/61/88/05/426618805.db2.gz NQIGLYAORDPBKQ-UHFFFAOYSA-N 0 1 324.428 2.581 30 0 DFACMN COc1ccc2nc(CNc3nccc(C(F)(F)F)n3)[nH]c2c1 ZINC000091644019 193084148 /nfs/dbraw/zinc/08/41/48/193084148.db2.gz TWPZYVUEVWYNKD-UHFFFAOYSA-N 0 1 323.278 2.992 30 0 DFACMN FC(F)(F)[C@H](Cc1ccncc1)Nc1ccc2nn[nH]c2c1 ZINC000097038138 426442113 /nfs/dbraw/zinc/44/21/13/426442113.db2.gz MHTNJJMEAKOVEF-ZDUSSCGKSA-N 0 1 307.279 2.938 30 0 DFACMN FC(F)(F)[C@H](Cc1ccncc1)Nc1ccc2n[nH]nc2c1 ZINC000097038138 426442115 /nfs/dbraw/zinc/44/21/15/426442115.db2.gz MHTNJJMEAKOVEF-ZDUSSCGKSA-N 0 1 307.279 2.938 30 0 DFACMN CCc1nccc(C[N@H+]2CCC[C@](CC3CC3)(C(=O)[O-])C2)n1 ZINC000091604381 193078893 /nfs/dbraw/zinc/07/88/93/193078893.db2.gz ZFPDNIRTVMOASW-QGZVFWFLSA-N 0 1 303.406 2.506 30 0 DFACMN CN(Cc1cc(C(C)(C)C)[nH]n1)C(=O)c1ccc2nccn2c1 ZINC000092066505 193152626 /nfs/dbraw/zinc/15/26/26/193152626.db2.gz QMFCGGAPMOPMMI-UHFFFAOYSA-N 0 1 311.389 2.627 30 0 DFACMN CCN(CC(=O)N1CCCCC[C@@H]1c1c(C)n[nH]c1C)C1CC1 ZINC000097233752 426460311 /nfs/dbraw/zinc/46/03/11/426460311.db2.gz RCGTXIFPXWULKX-MRXNPFEDSA-N 0 1 318.465 2.955 30 0 DFACMN O=C(CNC1(c2cccc(Cl)c2)CC1)NCc1cccnc1 ZINC000095985310 426383241 /nfs/dbraw/zinc/38/32/41/426383241.db2.gz AZHXQAKVCHLDQM-UHFFFAOYSA-N 0 1 315.804 2.630 30 0 DFACMN Cc1cccc(C(=O)Nc2cc(N)ccc2N2CCN(C)CC2)c1 ZINC000226258523 426617625 /nfs/dbraw/zinc/61/76/25/426617625.db2.gz VQMMAHZTRXFDBF-UHFFFAOYSA-N 0 1 324.428 2.581 30 0 DFACMN CN(Cc1cscn1)C(=O)c1cn[nH]c1-c1ccccc1F ZINC000087191319 426267683 /nfs/dbraw/zinc/26/76/83/426267683.db2.gz OETWNRBJHPEONK-UHFFFAOYSA-N 0 1 316.361 2.945 30 0 DFACMN Cc1nnc2sc(C3=CCN(Cc4ccccc4)CC3)nn12 ZINC000226250536 426618502 /nfs/dbraw/zinc/61/85/02/426618502.db2.gz HBAIJLOXXLTWIF-UHFFFAOYSA-N 0 1 311.414 2.784 30 0 DFACMN Cc1ccccc1C(=O)Nc1ccc(N2CCN(C)CC2)c(N)c1 ZINC000226265436 426618746 /nfs/dbraw/zinc/61/87/46/426618746.db2.gz PVFHHUHVVPGPOZ-UHFFFAOYSA-N 0 1 324.428 2.581 30 0 DFACMN CSc1ccc(CNC(=O)c2[nH]nc3c2CCCC3)cc1 ZINC000051319453 425882817 /nfs/dbraw/zinc/88/28/17/425882817.db2.gz GATRALWBPAMUTF-UHFFFAOYSA-N 0 1 301.415 2.940 30 0 DFACMN Cc1cccc(NC[C@@H]2CC(=O)N(CCc3ccccc3)C2)n1 ZINC000097163362 426456576 /nfs/dbraw/zinc/45/65/76/426456576.db2.gz WJXXNAFYXATQBX-KRWDZBQOSA-N 0 1 309.413 2.893 30 0 DFACMN CCN(CC(=O)N1CCCCC[C@H]1c1c(C)n[nH]c1C)C1CC1 ZINC000097233754 284387082 /nfs/dbraw/zinc/38/70/82/284387082.db2.gz RCGTXIFPXWULKX-INIZCTEOSA-N 0 1 318.465 2.955 30 0 DFACMN CCCc1n[nH]cc1-c1nc(-c2cnn3c2nc(C)cc3C)no1 ZINC000097164378 426456435 /nfs/dbraw/zinc/45/64/35/426456435.db2.gz ZABYIQYFQOBPFJ-UHFFFAOYSA-N 0 1 323.360 2.739 30 0 DFACMN Cc1cccc2nc(CCC(=O)N3CCCC[C@H]3CCO)[nH]c21 ZINC000090164559 185284357 /nfs/dbraw/zinc/28/43/57/185284357.db2.gz GXECOTHWZBQOKB-AWEZNQCLSA-N 0 1 315.417 2.567 30 0 DFACMN CCc1nccc(C[N@H+]2CCC[C@@](CC3CC3)(C(=O)[O-])C2)n1 ZINC000091604378 193078595 /nfs/dbraw/zinc/07/85/95/193078595.db2.gz ZFPDNIRTVMOASW-KRWDZBQOSA-N 0 1 303.406 2.506 30 0 DFACMN Cc1cccn2c(CN3CC[C@H](Oc4ccncc4)C3)cnc12 ZINC000093866065 193320898 /nfs/dbraw/zinc/32/08/98/193320898.db2.gz XBJTZVPLQCBHRM-KRWDZBQOSA-N 0 1 308.385 2.691 30 0 DFACMN Cc1cccc(C(=O)NCCc2nnc(-c3ccc(F)cc3)[nH]2)c1 ZINC000064969323 184307520 /nfs/dbraw/zinc/30/75/20/184307520.db2.gz KYMAEHXUUAOCKH-UHFFFAOYSA-N 0 1 324.359 2.892 30 0 DFACMN O=c1oc2ccccc2n1CCNCc1cc(F)ccc1F ZINC000072269977 426010506 /nfs/dbraw/zinc/01/05/06/426010506.db2.gz XWSQWWOAJAEWDF-UHFFFAOYSA-N 0 1 304.296 2.663 30 0 DFACMN CCN1CC=C(c2nn3c(nnc3-c3ccccc3)s2)CC1 ZINC000226250135 426618353 /nfs/dbraw/zinc/61/83/53/426618353.db2.gz NETUCRGLWSBSIJ-UHFFFAOYSA-N 0 1 311.414 2.962 30 0 DFACMN Cc1ccc(C(=O)Nc2cc(N)ccc2N2CCN(C)CC2)cc1 ZINC000226258535 426618683 /nfs/dbraw/zinc/61/86/83/426618683.db2.gz UXTFYLZYOUAGFQ-UHFFFAOYSA-N 0 1 324.428 2.581 30 0 DFACMN Cc1cccn2c(CN3CC[C@@H](Oc4ccncc4)C3)cnc12 ZINC000093866066 193320817 /nfs/dbraw/zinc/32/08/17/193320817.db2.gz XBJTZVPLQCBHRM-QGZVFWFLSA-N 0 1 308.385 2.691 30 0 DFACMN COc1cccc(CN2CCOC[C@H](Oc3ccccc3)C2)c1 ZINC000096113203 426398448 /nfs/dbraw/zinc/39/84/48/426398448.db2.gz JFDBHZWJHNPADY-LJQANCHMSA-N 0 1 313.397 2.975 30 0 DFACMN O=C(C=Cc1ccccc1)NCCc1nnc(-c2ccccc2)[nH]1 ZINC000096840038 185389104 /nfs/dbraw/zinc/38/91/04/185389104.db2.gz GGHUKAKHHYIINK-QXMHVHEDSA-N 0 1 318.380 2.844 30 0 DFACMN C(=C\c1ccccc1)\CN1CCN(c2ncnc3[nH]ccc32)CC1 ZINC000096834562 185389168 /nfs/dbraw/zinc/38/91/68/185389168.db2.gz IICCIGVIPMETET-DAXSKMNVSA-N 0 1 319.412 2.793 30 0 DFACMN CCCNC1(Cc2cc(-c3ccc(OC)cc3)on2)COC1 ZINC000067898362 425914759 /nfs/dbraw/zinc/91/47/59/425914759.db2.gz YMLAUNPKYVVFOY-UHFFFAOYSA-N 0 1 302.374 2.661 30 0 DFACMN C[C@H]1CCCCN1C1CN(C(=O)c2ccc(-c3cc[nH]n3)cc2)C1 ZINC000067675747 278331250 /nfs/dbraw/zinc/33/12/50/278331250.db2.gz ZQOOVXAXEWLOOH-AWEZNQCLSA-N 0 1 324.428 2.776 30 0 DFACMN O[C@@H]1CN(Cc2cccc(N3CCOCC3)c2)Cc2ccccc21 ZINC000082136988 192360696 /nfs/dbraw/zinc/36/06/96/192360696.db2.gz FKZBXYNNWZTKRE-HXUWFJFHSA-N 0 1 324.424 2.572 30 0 DFACMN COc1ccc2cc(CN(C)Cc3ccncc3C)c(=O)[nH]c2c1 ZINC000067513872 425911127 /nfs/dbraw/zinc/91/11/27/425911127.db2.gz VZEOYJQZPXLWJB-UHFFFAOYSA-N 0 1 323.396 2.872 30 0 DFACMN Clc1ccccc1-c1ncnn1Cc1n[nH]c(C2CC2)n1 ZINC000096008316 426386970 /nfs/dbraw/zinc/38/69/70/426386970.db2.gz SHVKKOVUHOPJLG-UHFFFAOYSA-N 0 1 300.753 2.642 30 0 DFACMN Cc1n[nH]c(CCc2ncnn2-c2ccc(F)cc2F)c1C ZINC000091425880 193053998 /nfs/dbraw/zinc/05/39/98/193053998.db2.gz RJRSUXVPWVSTAW-UHFFFAOYSA-N 0 1 303.316 2.671 30 0 DFACMN O[C@H]1CN(Cc2cccc(N3CCOCC3)c2)Cc2ccccc21 ZINC000082136986 192360375 /nfs/dbraw/zinc/36/03/75/192360375.db2.gz FKZBXYNNWZTKRE-FQEVSTJZSA-N 0 1 324.424 2.572 30 0 DFACMN Nc1ccc2c(n1)NC(=O)C[C@@H]2c1cnc(CC2CCCC2)[nH]1 ZINC000095512054 185376593 /nfs/dbraw/zinc/37/65/93/185376593.db2.gz FNHWAEJZUIQZIY-LBPRGKRZSA-N 0 1 311.389 2.594 30 0 DFACMN CCCN1CC=C(c2nn3c(nnc3C(F)(F)F)s2)CC1 ZINC000073636309 191334518 /nfs/dbraw/zinc/33/45/18/191334518.db2.gz BCYQTMAPFPDBHF-UHFFFAOYSA-N 0 1 317.340 2.704 30 0 DFACMN Cc1nc(N)nc(N[C@@H](C)c2ccc3c(c2)OCCO3)c1C ZINC000092099415 193158386 /nfs/dbraw/zinc/15/83/86/193158386.db2.gz DYDOLQOBOGFTIG-NSHDSACASA-N 0 1 300.362 2.620 30 0 DFACMN O=C(C[C@@H](c1ccccc1)c1ccc(F)cc1)NCc1nnc[nH]1 ZINC000055281117 183976722 /nfs/dbraw/zinc/97/67/22/183976722.db2.gz UZUUIKQDBNQSGD-INIZCTEOSA-N 0 1 324.359 2.782 30 0 DFACMN CN(Cc1noc2c1CCCC2)[C@H]1CCOC2(CCOCC2)C1 ZINC000082138582 192360301 /nfs/dbraw/zinc/36/03/01/192360301.db2.gz PDPTXPJOBIZVSH-AWEZNQCLSA-N 0 1 320.433 2.713 30 0 DFACMN CC[C@@H](CO)[N@@H+](Cc1ccc(C(=O)[O-])cc1)Cc1ccccn1 ZINC000055414586 425893459 /nfs/dbraw/zinc/89/34/59/425893459.db2.gz WVSYDLDWPLORFO-KRWDZBQOSA-N 0 1 314.385 2.553 30 0 DFACMN Cc1nc(N)nc(N[C@H](C)c2ccc3c(c2)OCCO3)c1C ZINC000092099423 193158867 /nfs/dbraw/zinc/15/88/67/193158867.db2.gz DYDOLQOBOGFTIG-LLVKDONJSA-N 0 1 300.362 2.620 30 0 DFACMN Cc1ccc(C(=O)Nc2ccc(N3CCN(C)CC3)c(N)c2)cc1 ZINC000226265356 426618335 /nfs/dbraw/zinc/61/83/35/426618335.db2.gz LVHDXZMJRXPBBX-UHFFFAOYSA-N 0 1 324.428 2.581 30 0 DFACMN CC1=CC[C@@H]2CN(C(=O)c3ccc(-c4nnc[nH]4)cc3)C[C@@H]2C1 ZINC000071736490 191019801 /nfs/dbraw/zinc/01/98/01/191019801.db2.gz MSHBGAZFKJJTIM-CVEARBPZSA-N 0 1 308.385 2.900 30 0 DFACMN CC[C@H](CO)[N@@H+](Cc1ccc(C(=O)[O-])cc1)Cc1ccccn1 ZINC000055414589 425893570 /nfs/dbraw/zinc/89/35/70/425893570.db2.gz WVSYDLDWPLORFO-QGZVFWFLSA-N 0 1 314.385 2.553 30 0 DFACMN CC(C)c1n[nH]c(NC(=O)[C@H]2C[C@H]2c2cccc(F)c2F)n1 ZINC000096423671 193633937 /nfs/dbraw/zinc/63/39/37/193633937.db2.gz KPPNZXTWGRQROX-UWVGGRQHSA-N 0 1 306.316 2.949 30 0 DFACMN CC(C)c1nc(NC(=O)[C@H]2C[C@H]2c2cccc(F)c2F)n[nH]1 ZINC000096423671 193633939 /nfs/dbraw/zinc/63/39/39/193633939.db2.gz KPPNZXTWGRQROX-UWVGGRQHSA-N 0 1 306.316 2.949 30 0 DFACMN