smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC[C@H](C)N1CCC(Oc2ccc(C(=O)N3CCCC3)cc2)CC1 ZINC000014968116 201945564 /nfs/dbraw/zinc/94/55/64/201945564.db2.gz VWEPNPLYAGJKDO-INIZCTEOSA-N 0 3 346.471 2.801 3 0 EFAFHN CN(CC[C@@H]1CN(C)C(=S)c2cccnc2O1)Cc1ccccc1 ZINC000026289978 202141561 /nfs/dbraw/zinc/14/15/61/202141561.db2.gz GESBGOFEUVFRCN-MRXNPFEDSA-N 0 3 341.480 2.972 1 0 EFAFHN COc1ccc2c(c1)[C@H](NCCN1CCCC1)c1cccnc1CO2 ZINC000026840538 202148810 /nfs/dbraw/zinc/14/88/10/202148810.db2.gz CXMLPNOMPPNRJB-HXUWFJFHSA-N 0 3 339.439 2.757 1 0 EFAFHN CN(C)CCN1c2ccccc2N(C)S(=O)(=O)c2ccccc21 ZINC000028765483 202176265 /nfs/dbraw/zinc/17/62/65/202176265.db2.gz IMYOBUVORNNKPK-UHFFFAOYSA-N 0 3 331.441 2.525 1 0 EFAFHN O[C@H](COc1ccccc1)CN1CCC(Oc2ccccc2)CC1 ZINC000028771160 202176919 /nfs/dbraw/zinc/17/69/19/202176919.db2.gz AXPMHZJZVFNEBY-KRWDZBQOSA-N 0 3 327.424 2.970 1 0 EFAFHN O=c1oc2ccccc2n1CCN1CCN(C2CCCCC2)CC1 ZINC000029135554 202181268 /nfs/dbraw/zinc/18/12/68/202181268.db2.gz CKIRCWNMBOKGBF-UHFFFAOYSA-N 0 3 329.444 2.545 1 0 EFAFHN CC[C@@H]1CC(=O)[C@@H]2Oc3c4c(ccc3OC)C[C@@H]3[C@@H]1[C@@]42CCN3C ZINC000029415294 202186387 /nfs/dbraw/zinc/18/63/87/202186387.db2.gz XIJFDJRRWBECQH-PYARGGGASA-N 0 3 327.424 2.569 1 0 EFAFHN CC(C)Cn1c(CN)c(-c2ccccc2)c2cc(C(N)=O)ccc2c1=O ZINC000034033157 202271083 /nfs/dbraw/zinc/27/10/83/202271083.db2.gz UIKDPMGTFQHKLC-UHFFFAOYSA-N 0 3 349.434 2.882 1 0 EFAFHN COc1cc2c3c(c1O)-c1cc(OC)c(OC)cc1C[C@@H]3NCC2 ZINC000014511235 201056431 /nfs/dbraw/zinc/05/64/31/201056431.db2.gz MDUPNPFWUYFJQG-ZDUSSCGKSA-N 0 3 327.380 2.828 1 0 EFAFHN COc1c(O)c2c3c(c1OC)-c1cc4c(cc1C[C@@H]3NCC2)OCO4 ZINC000014652938 201057116 /nfs/dbraw/zinc/05/71/16/201057116.db2.gz VEIMKBPJMXUHHF-LBPRGKRZSA-N 0 3 341.363 2.548 1 0 EFAFHN O=C(O[C@@H]1CN2CCC1CC2)[C@@](O)(c1ccccc1)C1CCCC1 ZINC000002012847 201358947 /nfs/dbraw/zinc/35/89/47/201358947.db2.gz RFXCNPOWSCFJCD-UYAOXDASSA-N 0 3 329.440 2.702 1 0 EFAFHN O=C(O[C@H]1CN2CCC1CC2)[C@](O)(c1ccccc1)C1CCCC1 ZINC000002012845 201359609 /nfs/dbraw/zinc/35/96/09/201359609.db2.gz RFXCNPOWSCFJCD-ICSRJNTNSA-N 0 3 329.440 2.702 1 0 EFAFHN CCOC(=O)Nc1cc2c(c(N)n1)N=C(c1cccc(N)c1)[C@@H](C)N2 ZINC000005844357 201665297 /nfs/dbraw/zinc/66/52/97/201665297.db2.gz XNSFCXVWBFJJGV-SECBINFHSA-N 0 3 340.387 2.749 1 0 EFAFHN Nc1nc2c3cc(Cl)cc(Cl)c3oc2c(N2CCNCC2)n1 ZINC000073196098 203259552 /nfs/dbraw/zinc/25/95/52/203259552.db2.gz XIHTXJWQDMMKRY-UHFFFAOYSA-N 0 3 338.198 2.675 1 0 EFAFHN CC(=O)Nc1nc(C(=O)Nc2cnccc2N2CCCCC2)cs1 ZINC000103237642 204068839 /nfs/dbraw/zinc/06/88/39/204068839.db2.gz MEEVFCYRSMGEPY-UHFFFAOYSA-N 0 3 345.428 2.739 1 0 EFAFHN CC(=O)Nc1nc(C(=O)[N-]c2c[nH+]ccc2N2CCCCC2)cs1 ZINC000103237642 204068842 /nfs/dbraw/zinc/06/88/42/204068842.db2.gz MEEVFCYRSMGEPY-UHFFFAOYSA-N 0 3 345.428 2.739 1 0 EFAFHN COc1cc(C[C@H]2c3cc4c(cc3CCN2C)OCO4)ccc1O ZINC000095910401 560058893 /nfs/dbraw/zinc/05/88/93/560058893.db2.gz QWLVWKQNMLEYTB-HNNXBMFYSA-N 0 3 327.380 2.901 1 0 biogenic,in-vitro EFAFHN CN(C)C[C@@H]1CCCCN1C(=O)Cc1ccc2c(c1)CCCC2=O ZINC000003809193 210075853 /nfs/dbraw/zinc/07/58/53/210075853.db2.gz JTFLWBZDYNOXOR-KRWDZBQOSA-N 0 3 328.456 2.691 1 0 EFAFHN CC[C@H]1C[C@@H]2[C@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3C)[C@@H](O5)C1=O ZINC000040670605 213367114 /nfs/dbraw/zinc/36/71/14/213367114.db2.gz JEBHHWOXEIAQTG-IMYYGHLQSA-N 0 3 327.424 2.569 1 0 EFAFHN CN(C)CCCn1c2c(c3ccccc3c1=O)C(=O)c1cccnc1-2 ZINC000072123014 216014818 /nfs/dbraw/zinc/01/48/18/216014818.db2.gz FTQLAYZSVGTOSX-UHFFFAOYSA-N 0 3 333.391 2.560 1 0 EFAFHN CCc1cc(CN(Cc2cccnc2)[C@H]2CN3CCC2CC3)on1 ZINC000072165484 216053625 /nfs/dbraw/zinc/05/36/25/216053625.db2.gz YVYFEAPMXNBAJF-IBGZPJMESA-N 0 3 326.444 2.728 1 0 EFAFHN CCc1cc(CN(Cc2cccnc2)[C@@H]2CN3CCC2CC3)on1 ZINC000072165483 216054635 /nfs/dbraw/zinc/05/46/35/216054635.db2.gz YVYFEAPMXNBAJF-LJQANCHMSA-N 0 3 326.444 2.728 1 0 EFAFHN Cc1ccccc1C(=O)NCC1(N2CCN(C)CC2)CCCCC1 ZINC000072179814 216066566 /nfs/dbraw/zinc/06/65/66/216066566.db2.gz NZHBNMWPBRFNFV-UHFFFAOYSA-N 0 3 329.488 2.675 1 0 EFAFHN O=c1cc(-c2ccc(OC3CCN(C4CCC4)CC3)nc2)cn[nH]1 ZINC000073199292 216363630 /nfs/dbraw/zinc/36/36/30/216363630.db2.gz BUJFKYNGBTUCJY-UHFFFAOYSA-N 0 3 326.400 2.640 1 0 EFAFHN O=c1c2ccccc2nc2sc(Nc3ccc4c(c3)CNC4)nn21 ZINC000169304238 226239853 /nfs/dbraw/zinc/23/98/53/226239853.db2.gz NCYUQCZTMWIPHI-UHFFFAOYSA-N 0 3 335.392 2.651 1 0 EFAFHN CCOC(=O)c1ccc(CNC[C@H](O)COc2ccccc2C)cc1 ZINC000029206989 1099462664 /nfs/dbraw/zinc/46/26/64/1099462664.db2.gz ZBAOBDVQESGSSM-SFHVURJKSA-N 0 3 343.423 2.701 1 0 EFAFHN O=C(NC1C2CC3CC(C2)CC1C3)[C@H]1CCCN1CC1CCOCC1 ZINC000049784867 214031498 /nfs/dbraw/zinc/03/14/98/214031498.db2.gz MBNQZQLPCFGXAR-RDOIFFKNSA-N 0 3 346.515 2.818 1 0 EFAFHN Cc1c[nH]c(NCCCN2CCOCC2)c2c3cnccc3nc1-2 ZINC000100797088 219107036 /nfs/dbraw/zinc/10/70/36/219107036.db2.gz UFMZMUAGCVUMBW-UHFFFAOYSA-N 0 3 325.416 2.505 1 0 EFAFHN NC(=O)c1ccnc(O[C@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1 ZINC000101363758 219124292 /nfs/dbraw/zinc/12/42/92/219124292.db2.gz UIMHEAADQPMPBD-PIIMJCKOSA-N 0 3 337.423 2.755 1 0 EFAFHN O=C(c1ccco1)N1CCC[C@@]2(CCN(Cc3ccncc3)C2)C1 ZINC000003955922 210095593 /nfs/dbraw/zinc/09/55/93/210095593.db2.gz GSBUXFFRWLWPAU-IBGZPJMESA-N 0 3 325.412 2.803 1 0 EFAFHN COC(=O)[C@@H]1[C@H]2[C@H](O)C[C@@H](C[C@@H]1c1ccc(Cl)c(Cl)c1)N2C ZINC000003940615 210094769 /nfs/dbraw/zinc/09/47/69/210094769.db2.gz BGWLJJSQLYVDMU-HGUIZCDCSA-N 0 3 344.238 2.704 1 0 EFAFHN C=C1N=C(C)C(C(=O)OCC)[C@H](C2=COCCO2)C1C(=O)OCC ZINC000102666743 219219982 /nfs/dbraw/zinc/21/99/82/219219982.db2.gz VCABPOXEJDHRLW-NWCRWOLESA-N 0 3 337.372 2.609 1 0 EFAFHN C[C@@H]1C[C@H](C)CN1CCNS(=O)(=O)c1cccc2ccccc21 ZINC000038192506 213205297 /nfs/dbraw/zinc/20/52/97/213205297.db2.gz NIFANQDQYVQMIW-LSDHHAIUSA-N 0 3 332.469 2.848 1 0 EFAFHN C[C@@](C(=O)O[C@H]1CN2CCC1CC2)(c1ccccc1)N1CCCC1 ZINC000073158561 216358255 /nfs/dbraw/zinc/35/82/55/216358255.db2.gz BNDUWEJKIVVMAZ-ICSRJNTNSA-N 0 3 328.456 2.635 1 0 EFAFHN CN1CCC[C@]2(CCN(Cc3cncn3C3CCCCC3)C2)C1=O ZINC000092037078 218108333 /nfs/dbraw/zinc/10/83/33/218108333.db2.gz NABNMHDOFOMLLD-LJQANCHMSA-N 0 3 330.476 2.833 1 0 EFAFHN CC(C)c1cnc(CN(C)[C@H]2CCN(CCCc3cnn(C)c3)C2)o1 ZINC000078892151 472785896 /nfs/dbraw/zinc/78/58/96/472785896.db2.gz WODIWRRPADCNMQ-KRWDZBQOSA-N 0 3 345.491 2.670 1 0 EFAFHN O=C1CCC(c2ccc(-c3ccccc3)cc2)=NN1CN1CCNCC1 ZINC000049807664 214033948 /nfs/dbraw/zinc/03/39/48/214033948.db2.gz YTBXDWWGDUVCDQ-UHFFFAOYSA-N 0 3 348.450 2.543 1 0 EFAFHN C[C@@H]1C[C@H](C)N(CCNS(=O)(=O)c2cccc3ccccc32)C1 ZINC000038192503 213205004 /nfs/dbraw/zinc/20/50/04/213205004.db2.gz NIFANQDQYVQMIW-CABCVRRESA-N 0 3 332.469 2.848 1 0 EFAFHN COc1cc2nc(Cl)nc(NC3CCN(C)CC3)c2cc1OC ZINC000036382494 213092552 /nfs/dbraw/zinc/09/25/52/213092552.db2.gz GQUYPDZEIXUJLM-UHFFFAOYSA-N 0 3 336.823 2.807 1 0 EFAFHN CC(C)(C)c1cc(=O)[n-]c(-c2ccccc2C[N@@H+]2CCC[C@@H](O)C2)n1 ZINC000023192040 212360087 /nfs/dbraw/zinc/36/00/87/212360087.db2.gz RMIDCDQTGZSTNW-OAHLLOKOSA-N 0 3 341.455 2.691 1 0 EFAFHN CC(C)(C)c1cc(=O)[n-]c(-c2ccccc2C[N@H+]2CCC[C@@H](O)C2)n1 ZINC000023192040 212360089 /nfs/dbraw/zinc/36/00/89/212360089.db2.gz RMIDCDQTGZSTNW-OAHLLOKOSA-N 0 3 341.455 2.691 1 0 EFAFHN Cc1c(=O)[n-]c(-c2ccc(C[N@H+](C)CCO)cc2)nc1C(F)(F)F ZINC000020472413 212134739 /nfs/dbraw/zinc/13/47/39/212134739.db2.gz ZAZDCOYGEDPDES-UHFFFAOYSA-N 0 3 341.333 2.601 1 0 EFAFHN Cc1c(=O)[n-]c(-c2ccc(C[N@@H+](C)CCO)cc2)nc1C(F)(F)F ZINC000020472413 212134740 /nfs/dbraw/zinc/13/47/40/212134740.db2.gz ZAZDCOYGEDPDES-UHFFFAOYSA-N 0 3 341.333 2.601 1 0 EFAFHN Cc1c(CN[C@@H]2CCCc3ccccc32)cnc2nc(N)nc(N)c12 ZINC000005891439 210554330 /nfs/dbraw/zinc/55/43/30/210554330.db2.gz GKDWTPXQNDNXFE-OAHLLOKOSA-N 0 3 334.427 2.665 1 0 EFAFHN Cc1ccc2oc(=O)c3cc(C(=O)NCCN(C)C)sc3c2c1 ZINC000004939322 210330338 /nfs/dbraw/zinc/33/03/38/210330338.db2.gz MIDXLPVZDBCNAI-UHFFFAOYSA-N 0 3 330.409 2.608 1 0 EFAFHN CN1CCN(c2ccc3nc(-c4n[nH]c5ccccc54)[nH]c3c2)CC1 ZINC000036176911 132390704 /nfs/dbraw/zinc/39/07/04/132390704.db2.gz RBOQJYWZBIOHKR-UHFFFAOYSA-N 0 3 332.411 2.858 1 0 EFAFHN CCN1CCCC[C@@H](NC(=O)c2cc(Cl)c(NC)cc2OC)C1 ZINC000003951826 210093960 /nfs/dbraw/zinc/09/39/60/210093960.db2.gz QCORICSISJGQIZ-GFCCVEGCSA-N 0 3 339.867 2.995 1 0 EFAFHN COC(=O)[C@H]1[C@H]2C[C@@H](O)[C@@H](C[C@@H]1c1ccc(Cl)c(Cl)c1)N2C ZINC000026579344 202144903 /nfs/dbraw/zinc/14/49/03/202144903.db2.gz NXVJVSJZXNWIHP-WMESBKTJSA-N 0 3 344.238 2.704 1 0 EFAFHN O=C(CCN1CCN2Cc3ccccc3C[C@@H]2C1)Nc1ccccc1 ZINC000026749503 202147271 /nfs/dbraw/zinc/14/72/71/202147271.db2.gz HKLZAQJPWYRGFZ-HXUWFJFHSA-N 0 3 335.451 2.758 1 0 EFAFHN CCCCC(=O)n1c(OC)cc2c1=C(CN)[C@H]1CCCC[C@H](C)[C@H]1C=2 ZINC000027193593 202153170 /nfs/dbraw/zinc/15/31/70/202153170.db2.gz AYTZUXJMCXLTAG-BHYGNILZSA-N 0 3 344.499 2.673 1 0 EFAFHN Nc1ccncc1-c1cc(F)cc(-n2nnc(-c3ccccn3)n2)c1 ZINC000028397529 202170390 /nfs/dbraw/zinc/17/03/90/202170390.db2.gz NNWSAEWLBVFNMP-UHFFFAOYSA-N 0 3 333.330 2.508 1 0 EFAFHN CC[C@H](C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)c1nc2ccccc2s1 ZINC000028394908 202170501 /nfs/dbraw/zinc/17/05/01/202170501.db2.gz SECGNUGWSCMGKD-WHOFXGATSA-N 0 3 345.468 2.843 1 0 EFAFHN COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CC[C@@H]2CCCCN2C1 ZINC000029547790 202189037 /nfs/dbraw/zinc/18/90/37/202189037.db2.gz LPVJHMQDUGFQIL-RYUDHWBXSA-N 0 3 337.851 2.678 1 0 EFAFHN NCc1ccn2c(c1)nc(-c1ccc(F)cc1)c2-c1ccnc(N)n1 ZINC000036160922 202317321 /nfs/dbraw/zinc/31/73/21/202317321.db2.gz RVEZBRFQDOVAKL-UHFFFAOYSA-N 0 3 334.358 2.638 1 0 EFAFHN O=C(O[C@H]1CN2CCC1CC2)[C@H](c1ccccc1)C1(O)CCCC1 ZINC000001640735 201359200 /nfs/dbraw/zinc/35/92/00/201359200.db2.gz ZMPSKFMPHXKCJA-ROUUACIJSA-N 0 3 329.440 2.713 1 0 EFAFHN CC(C)c1cnc(CN(C)[C@@H]2CCN(CCCc3cnn(C)c3)C2)o1 ZINC000078892144 472785488 /nfs/dbraw/zinc/78/54/88/472785488.db2.gz WODIWRRPADCNMQ-QGZVFWFLSA-N 0 3 345.491 2.670 1 0 EFAFHN Cc1c(CN[C@H]2CCCc3ccccc32)cnc2nc(N)nc(N)c12 ZINC000005891443 581092150 /nfs/dbraw/zinc/09/21/50/581092150.db2.gz GKDWTPXQNDNXFE-HNNXBMFYSA-N 0 3 334.427 2.665 1 0 EFAFHN C[C@H](CCc1ccc(C(N)=O)cc1)NCC(=O)c1ccc(F)c(F)c1 ZINC000014958617 581095151 /nfs/dbraw/zinc/09/51/51/581095151.db2.gz UVQQKWLGLLGFQP-GFCCVEGCSA-N 0 3 346.377 2.857 1 0 EFAFHN COCC(=O)N1CCC2(CCCN(Cc3ccccc3OC)C2)CC1 ZINC000004237985 210147863 /nfs/dbraw/zinc/14/78/63/210147863.db2.gz JKIXHZJESRFBMM-UHFFFAOYSA-N 0 3 346.471 2.546 1 0 EFAFHN C=C1N=C(C)C(C(=O)OCC)[C@@H](C2=COCCO2)C1C(=O)OCC ZINC000102666740 219220325 /nfs/dbraw/zinc/22/03/25/219220325.db2.gz VCABPOXEJDHRLW-WSTOHFRZSA-N 0 3 337.372 2.609 1 0 EFAFHN CC[C@@H](C)NCCS(=O)(=O)Cc1ccc(Br)cc1 ZINC000103249136 219275775 /nfs/dbraw/zinc/27/57/75/219275775.db2.gz JGKLPYOYQHXEMX-LLVKDONJSA-N 0 3 334.279 2.752 1 0 EFAFHN CCO[C@H]1C=C2CCN3Cc4cc5c(cc4[C@@H]([C@@H]23)[C@@H]1OCC)OCO5 ZINC000103268951 219280738 /nfs/dbraw/zinc/28/07/38/219280738.db2.gz BFBYGHLNECPPOT-VNTMZGSJSA-N 0 3 343.423 2.837 1 0 EFAFHN Cc1ccsc1CN1CCC[C@@H](CNC(=O)c2ccc(N)nc2)C1 ZINC000067966518 215262712 /nfs/dbraw/zinc/26/27/12/215262712.db2.gz QKUZQWDCFQMHLS-AWEZNQCLSA-N 0 3 344.484 2.676 1 0 EFAFHN OCC[C@@H]1CN(Cc2ccc(F)cc2)CCN1CCc1ccccc1 ZINC000023360364 212370998 /nfs/dbraw/zinc/37/09/98/212370998.db2.gz BQTFWTWZSICKCS-OAQYLSRUSA-N 0 3 342.458 2.937 3 0 EFAFHN COc1cc(F)ccc1-c1nc(-c2c(C)ncc3c2CCNC3)no1 ZINC000020293480 212117255 /nfs/dbraw/zinc/11/72/55/212117255.db2.gz IZWKMQVNLIQZCS-UHFFFAOYSA-N 0 3 340.358 2.900 1 0 EFAFHN O=c1cc(N2CCNCC2)c2c(OCc3ccccc3)cccc2o1 ZINC000049942726 132178087 /nfs/dbraw/zinc/17/80/87/132178087.db2.gz VIUPDAHLYQUIBK-UHFFFAOYSA-N 0 3 336.391 2.782 1 0 EFAFHN C[C@@H](C1=CN[C@H]2N=CC=C[C@H]12)N1CCN(c2ccc(Cl)cc2)CC1 ZINC000100033087 219089175 /nfs/dbraw/zinc/08/91/75/219089175.db2.gz PGYMFAVRLSKQPB-POZUXBRTSA-N 0 3 342.874 2.921 1 0 EFAFHN 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