smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O[C@H]1[C@@H]2CC[C@H]1C[N@@H+](Cc1ccc(F)c(F)c1F)C2 ZINC000217473792 370197111 /nfs/dbraw/zinc/19/71/11/370197111.db2.gz WJXQIRMUVROKHR-MSRIBSCDSA-N 1 2 271.282 2.307 50 70 CEIALO O[C@H]1[C@@H]2CC[C@H]1C[N@H+](Cc1ccc(F)c(F)c1F)C2 ZINC000217473792 370197114 /nfs/dbraw/zinc/19/71/14/370197114.db2.gz WJXQIRMUVROKHR-MSRIBSCDSA-N 1 2 271.282 2.307 50 70 CEIALO Cc1csc(C(=O)N[C@@H]2CCN(c3cccc[nH+]3)C2)c1 ZINC000218080701 370205188 /nfs/dbraw/zinc/20/51/88/370205188.db2.gz KBJVXSPZNZACMO-GFCCVEGCSA-N 1 2 287.388 2.460 50 70 CEIALO C[N@@H+]1CCN(C(=O)c2ccncc2F)C[C@@H]1c1ccccc1 ZINC000217213238 400306907 /nfs/dbraw/zinc/30/69/07/400306907.db2.gz RZUJKXPLTRHDIV-MRXNPFEDSA-N 1 2 299.349 2.350 50 70 CEIALO C[N@H+]1CCN(C(=O)c2ccncc2F)C[C@@H]1c1ccccc1 ZINC000217213238 400306912 /nfs/dbraw/zinc/30/69/12/400306912.db2.gz RZUJKXPLTRHDIV-MRXNPFEDSA-N 1 2 299.349 2.350 50 70 CEIALO CC(C)CCOc1ccc(NC(=O)[C@@H]2COCC[NH2+]2)cc1 ZINC000160299949 366992145 /nfs/dbraw/zinc/99/21/45/366992145.db2.gz CMRAIIXOFKSFQX-HNNXBMFYSA-N 1 2 292.379 2.038 50 70 CEIALO Cc1cccc2c1CCN2C(=O)[C@H]1CCn2cc[nH+]c2C1 ZINC000160986021 344463165 /nfs/dbraw/zinc/46/31/65/344463165.db2.gz DCWNAOBJTMRTIA-ZDUSSCGKSA-N 1 2 281.359 2.343 50 70 CEIALO Cc1cccnc1C(=O)NCc1[nH+]ccn1C(C)C ZINC000218197310 370207249 /nfs/dbraw/zinc/20/72/49/370207249.db2.gz ZATVRBGNBNTCBD-UHFFFAOYSA-N 1 2 258.325 2.097 50 70 CEIALO Cc1cccc2c1CCN2C(=O)[C@@H]1CCn2cc[nH+]c2C1 ZINC000160985910 344463171 /nfs/dbraw/zinc/46/31/71/344463171.db2.gz DCWNAOBJTMRTIA-CYBMUJFWSA-N 1 2 281.359 2.343 50 70 CEIALO CC(C)(C)C(=O)NCCn1cc[nH+]c1-c1cccnc1 ZINC000217866143 370201447 /nfs/dbraw/zinc/20/14/47/370201447.db2.gz LRRVPIYYBLVJDC-UHFFFAOYSA-N 1 2 272.352 2.107 50 70 CEIALO CC[C@@H](Cn1cc[nH+]c1)NC(=O)c1cccnc1SC ZINC000218257620 370207124 /nfs/dbraw/zinc/20/71/24/370207124.db2.gz KTQYYJWTRDEKQF-NSHDSACASA-N 1 2 290.392 2.209 50 70 CEIALO Cc1nc(NCCCc2ccncc2)cc(C2CC(O)C2)[nH+]1 ZINC000218390667 370208644 /nfs/dbraw/zinc/20/86/44/370208644.db2.gz ZXMIIIAEQLCPKB-UHFFFAOYSA-N 1 2 298.390 2.463 50 70 CEIALO FC(F)CN1CCC[N@H+](Cc2nc3ccccc3[nH]2)CC1 ZINC000161321366 367078408 /nfs/dbraw/zinc/07/84/08/367078408.db2.gz JTGVEJSGFLDYGC-UHFFFAOYSA-N 1 2 294.349 2.336 50 70 CEIALO FC(F)CN1CCC[N@@H+](Cc2nc3ccccc3[nH]2)CC1 ZINC000161321366 367078414 /nfs/dbraw/zinc/07/84/14/367078414.db2.gz JTGVEJSGFLDYGC-UHFFFAOYSA-N 1 2 294.349 2.336 50 70 CEIALO O=C(Cc1c[nH+]c[nH]1)N1CCCC[C@H]1c1ccccn1 ZINC000217693663 394455477 /nfs/dbraw/zinc/45/54/77/394455477.db2.gz KHXSMXWCPXMTER-AWEZNQCLSA-N 1 2 270.336 2.101 50 70 CEIALO CC[C@@H](NC(=O)c1c(C)noc1C)c1[nH]cc(C)[nH+]1 ZINC000217194142 189708708 /nfs/dbraw/zinc/70/87/08/189708708.db2.gz RLYKPMPCTKCPCG-SNVBAGLBSA-N 1 2 262.313 2.204 50 70 CEIALO CC[C@H](NC(=O)c1c(C)noc1C)c1[nH]cc(C)[nH+]1 ZINC000217194150 400307156 /nfs/dbraw/zinc/30/71/56/400307156.db2.gz RLYKPMPCTKCPCG-JTQLQIEISA-N 1 2 262.313 2.204 50 70 CEIALO O=C(N1CCC[C@H]1c1ccccn1)C1(Cn2cc[nH+]c2)CC1 ZINC000218161022 370206484 /nfs/dbraw/zinc/20/64/84/370206484.db2.gz JCXDJLBDBFOAPM-HNNXBMFYSA-N 1 2 296.374 2.422 50 70 CEIALO CC(C)CCOc1ccc(NC(=O)[C@H]2COCC[NH2+]2)cc1 ZINC000160300060 366992548 /nfs/dbraw/zinc/99/25/48/366992548.db2.gz CMRAIIXOFKSFQX-OAHLLOKOSA-N 1 2 292.379 2.038 50 70 CEIALO Nc1[nH+]cccc1CNC(=O)CCCc1ccc(F)cc1 ZINC000218653290 370211433 /nfs/dbraw/zinc/21/14/33/370211433.db2.gz ZSNNDDKWJRHFTN-UHFFFAOYSA-N 1 2 287.338 2.442 50 70 CEIALO CC(C)c1ccc(C(=O)N(C)Cc2[nH+]ccn2C)cn1 ZINC000160201166 366982252 /nfs/dbraw/zinc/98/22/52/366982252.db2.gz YBPQNNFVPMBJNM-UHFFFAOYSA-N 1 2 272.352 2.211 50 70 CEIALO CC[C@H](Cn1cc[nH+]c1)NC(=O)c1cccnc1SC ZINC000218257691 370207209 /nfs/dbraw/zinc/20/72/09/370207209.db2.gz KTQYYJWTRDEKQF-LLVKDONJSA-N 1 2 290.392 2.209 50 70 CEIALO C[N@@H+]1CCN(C(=O)c2ccncc2F)C[C@H]1c1ccccc1 ZINC000217213244 400306585 /nfs/dbraw/zinc/30/65/85/400306585.db2.gz RZUJKXPLTRHDIV-INIZCTEOSA-N 1 2 299.349 2.350 50 70 CEIALO C[N@H+]1CCN(C(=O)c2ccncc2F)C[C@H]1c1ccccc1 ZINC000217213244 400306593 /nfs/dbraw/zinc/30/65/93/400306593.db2.gz RZUJKXPLTRHDIV-INIZCTEOSA-N 1 2 299.349 2.350 50 70 CEIALO C[N@H+](CC(=O)N[C@H]1CC[C@@H]2CCC[C@@H]21)Cc1cccnc1 ZINC000216985418 370191864 /nfs/dbraw/zinc/19/18/64/370191864.db2.gz ZHVBIXFIIDJWPE-JYJNAYRXSA-N 1 2 287.407 2.208 50 70 CEIALO C[N@@H+](CC(=O)N[C@H]1CC[C@@H]2CCC[C@@H]21)Cc1cccnc1 ZINC000216985418 370191868 /nfs/dbraw/zinc/19/18/68/370191868.db2.gz ZHVBIXFIIDJWPE-JYJNAYRXSA-N 1 2 287.407 2.208 50 70 CEIALO COc1ccccc1[C@@H]1CCCN1C(=O)Cc1c[nH+]c[nH]1 ZINC000216962956 370192178 /nfs/dbraw/zinc/19/21/78/370192178.db2.gz OFYQUJGAAOKBFZ-AWEZNQCLSA-N 1 2 285.347 2.325 50 70 CEIALO Cc1csc(C(=O)N[C@H]2CCN(c3cccc[nH+]3)C2)c1 ZINC000218080784 370205876 /nfs/dbraw/zinc/20/58/76/370205876.db2.gz KBJVXSPZNZACMO-LBPRGKRZSA-N 1 2 287.388 2.460 50 70 CEIALO Cn1ccc(NC(=O)Nc2ccc(Cn3cc[nH+]c3)cc2)n1 ZINC000160069668 344456746 /nfs/dbraw/zinc/45/67/46/344456746.db2.gz ULTOHJZARNLYHP-UHFFFAOYSA-N 1 2 296.334 2.309 50 70 CEIALO O=C(N1CCC[C@@H]1c1ccccn1)C1(Cn2cc[nH+]c2)CC1 ZINC000218160944 370206290 /nfs/dbraw/zinc/20/62/90/370206290.db2.gz JCXDJLBDBFOAPM-OAHLLOKOSA-N 1 2 296.374 2.422 50 70 CEIALO O=C(CCc1cccc(F)c1)NCCCc1[nH]cc[nH+]1 ZINC000218092641 370204858 /nfs/dbraw/zinc/20/48/58/370204858.db2.gz FGZGONIBZGKOGY-UHFFFAOYSA-N 1 2 275.327 2.230 50 70 CEIALO Cc1[nH+]c[nH]c1CNC(=O)CCC(=O)c1ccc(F)cc1 ZINC000218241678 370207298 /nfs/dbraw/zinc/20/72/98/370207298.db2.gz AULYIDKOUSKLFJ-UHFFFAOYSA-N 1 2 289.310 2.137 50 70 CEIALO COc1ccccc1[C@H]1CCCN1C(=O)Cc1c[nH+]c[nH]1 ZINC000216962972 370191415 /nfs/dbraw/zinc/19/14/15/370191415.db2.gz OFYQUJGAAOKBFZ-CQSZACIVSA-N 1 2 285.347 2.325 50 70 CEIALO CC(C)Cc1ccc(CN2CC[N@H+](C)[C@@H](CO)C2)s1 ZINC000216999844 370191504 /nfs/dbraw/zinc/19/15/04/370191504.db2.gz AIYDSVSPFKUBML-CYBMUJFWSA-N 1 2 282.453 2.055 50 70 CEIALO CC(C)Cc1ccc(CN2CC[N@@H+](C)[C@@H](CO)C2)s1 ZINC000216999844 370191509 /nfs/dbraw/zinc/19/15/09/370191509.db2.gz AIYDSVSPFKUBML-CYBMUJFWSA-N 1 2 282.453 2.055 50 70 CEIALO O=C(Cc1c[nH+]c[nH]1)N1CCCC[C@@H]1c1ccccn1 ZINC000217693568 394455333 /nfs/dbraw/zinc/45/53/33/394455333.db2.gz KHXSMXWCPXMTER-CQSZACIVSA-N 1 2 270.336 2.101 50 70 CEIALO Cc1cccc2[nH+]c([C@@H]3CCCN(c4ncncn4)C3)[nH]c21 ZINC000218425461 400308358 /nfs/dbraw/zinc/30/83/58/400308358.db2.gz UFWJQKQDHRLJBQ-GFCCVEGCSA-N 1 2 294.362 2.440 50 70 CEIALO Cc1cccc2[nH]c([C@@H]3CCCN(c4ncncn4)C3)[nH+]c21 ZINC000218425461 400308361 /nfs/dbraw/zinc/30/83/61/400308361.db2.gz UFWJQKQDHRLJBQ-GFCCVEGCSA-N 1 2 294.362 2.440 50 70 CEIALO O=C(Nc1ccccc1)N[C@H]1CCN(c2cccc[nH+]2)C1 ZINC000159702985 366940379 /nfs/dbraw/zinc/94/03/79/366940379.db2.gz LIBRSROXEOJNHV-AWEZNQCLSA-N 1 2 282.347 2.482 50 70 CEIALO CCc1[nH+]ccn1CCCNC(=O)c1n[nH]c2ccccc21 ZINC000217470700 370196643 /nfs/dbraw/zinc/19/66/43/370196643.db2.gz ACROHNDNGGSRBR-UHFFFAOYSA-N 1 2 297.362 2.142 50 70 CEIALO Cn1cnnc1C[N@H+](C)Cc1ccc(C(F)(F)F)cc1 ZINC000160690036 367027929 /nfs/dbraw/zinc/02/79/29/367027929.db2.gz RGLRNDIWJRYEBT-UHFFFAOYSA-N 1 2 284.285 2.466 50 70 CEIALO Cn1cnnc1C[N@@H+](C)Cc1ccc(C(F)(F)F)cc1 ZINC000160690036 367027936 /nfs/dbraw/zinc/02/79/36/367027936.db2.gz RGLRNDIWJRYEBT-UHFFFAOYSA-N 1 2 284.285 2.466 50 70 CEIALO CSCCC(=O)NCc1ccc2c(c1)[nH+]c(C)n2C ZINC000217011439 370192338 /nfs/dbraw/zinc/19/23/38/370192338.db2.gz WNEBMTSMMUICLT-UHFFFAOYSA-N 1 2 277.393 2.251 50 70 CEIALO COc1cccc2c1N(Cc1[nH+]ccn1C)CCC2 ZINC000160771999 330874554 /nfs/dbraw/zinc/87/45/54/330874554.db2.gz VTKUFWNRPRWCRE-UHFFFAOYSA-N 1 2 257.337 2.382 50 70 CEIALO Cc1cccc2[nH+]c([C@H]3CCCN(c4ncncn4)C3)[nH]c21 ZINC000218425545 281263720 /nfs/dbraw/zinc/26/37/20/281263720.db2.gz UFWJQKQDHRLJBQ-LBPRGKRZSA-N 1 2 294.362 2.440 50 70 CEIALO Cc1cccc2[nH]c([C@H]3CCCN(c4ncncn4)C3)[nH+]c21 ZINC000218425545 281263722 /nfs/dbraw/zinc/26/37/22/281263722.db2.gz UFWJQKQDHRLJBQ-LBPRGKRZSA-N 1 2 294.362 2.440 50 70 CEIALO O=C(Nc1ccccc1)N[C@@H]1CCN(c2cccc[nH+]2)C1 ZINC000159702846 366940141 /nfs/dbraw/zinc/94/01/41/366940141.db2.gz LIBRSROXEOJNHV-CQSZACIVSA-N 1 2 282.347 2.482 50 70 CEIALO CCN(Cc1[nH+]ccn1C)C(=O)c1ccc(OC)c(C)c1 ZINC000217995867 370203991 /nfs/dbraw/zinc/20/39/91/370203991.db2.gz ZXGYDUWGCNPSLE-UHFFFAOYSA-N 1 2 287.363 2.399 50 70 CEIALO Cc1c2cc(C)ccc2oc1CN1CC[N@@H+](C)[C@@H](CO)C1 ZINC000217526642 370197160 /nfs/dbraw/zinc/19/71/60/370197160.db2.gz YQDAWRLATXCCJL-CQSZACIVSA-N 1 2 288.391 2.158 50 70 CEIALO Cc1c2cc(C)ccc2oc1CN1CC[N@H+](C)[C@@H](CO)C1 ZINC000217526642 370197166 /nfs/dbraw/zinc/19/71/66/370197166.db2.gz YQDAWRLATXCCJL-CQSZACIVSA-N 1 2 288.391 2.158 50 70 CEIALO