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]1[C@H](NC(=O)Cc2ccc3[nH]c(C)[nH+]c3c2)[C@@H]2CCO[C@H]12 ZINC000218261799 241309673 /nfs/dbraw/zinc/30/96/73/241309673.db2.gz FGDDLMGGMMJHJD-DECQCQTCSA-N 1 2 329.400 1.580 50 70 EDIALO COC[C@@H]1[C@H](NC(=O)Cc2ccc3[nH+]c(C)[nH]c3c2)[C@@H]2CCO[C@H]12 ZINC000218261799 241309677 /nfs/dbraw/zinc/30/96/77/241309677.db2.gz FGDDLMGGMMJHJD-DECQCQTCSA-N 1 2 329.400 1.580 50 70 EDIALO O=C(c1ccn(C(F)F)n1)N1CCCC[C@H]1C[NH+]1CCOCC1 ZINC000218306715 241313950 /nfs/dbraw/zinc/31/39/50/241313950.db2.gz YIPJZEPCIBUJEO-LBPRGKRZSA-N 1 2 328.363 1.605 50 70 EDIALO Cn1cc[nH+]c1CN1CCN(C(=O)[C@@H]2CCc3ccccc3C2)CC1 ZINC000217203077 241241304 /nfs/dbraw/zinc/24/13/04/241241304.db2.gz BDFJHSCRIRUKRZ-GOSISDBHSA-N 1 2 338.455 1.869 50 70 EDIALO C[C@@H](O)c1cc2n(n1)CCCN(c1[nH+]c3ccccc3n1CCO)C2 ZINC000217211836 241242709 /nfs/dbraw/zinc/24/27/09/241242709.db2.gz IMIKRNBXZDPXIU-CYBMUJFWSA-N 1 2 341.415 1.689 50 70 EDIALO CCc1[nH+]c(C)ccc1OCC(=O)N1CCn2nc([C@H](C)O)cc2C1 ZINC000217968548 241288804 /nfs/dbraw/zinc/28/88/04/241288804.db2.gz RQCJAFKFYBSKLR-ZDUSSCGKSA-N 1 2 344.415 1.623 50 70 EDIALO CSc1ccc(CC(=O)N2CC[NH+](CCn3cncn3)CC2)cc1 ZINC000218331328 241315307 /nfs/dbraw/zinc/31/53/07/241315307.db2.gz GQGGKPOUGALORM-UHFFFAOYSA-N 1 2 345.472 1.387 50 70 EDIALO COc1cc2c(cc1C[N@@H+]1CCn3nc([C@@H](O)CO)cc3C1)CCC2 ZINC000217019725 241230211 /nfs/dbraw/zinc/23/02/11/241230211.db2.gz YVOKUFVPRKZZKZ-SFHVURJKSA-N 1 2 343.427 1.422 50 70 EDIALO COc1cc2c(cc1C[N@H+]1CCn3nc([C@@H](O)CO)cc3C1)CCC2 ZINC000217019725 241230216 /nfs/dbraw/zinc/23/02/16/241230216.db2.gz YVOKUFVPRKZZKZ-SFHVURJKSA-N 1 2 343.427 1.422 50 70 EDIALO O=C(C(=O)N1CCCC[C@@H]1CC[NH+]1CCOCC1)c1cccnc1 ZINC000218026592 241292659 /nfs/dbraw/zinc/29/26/59/241292659.db2.gz PTAUEKJAHGEKQH-MRXNPFEDSA-N 1 2 331.416 1.368 50 70 EDIALO CN1C[C@@]2(CCN(C(=O)CC3=CSC4=[NH+]CCCN34)C2)OC1=O ZINC000217667249 241266873 /nfs/dbraw/zinc/26/68/73/241266873.db2.gz OHYOLLWEKAELHQ-OAHLLOKOSA-N 1 2 336.417 1.080 50 70 EDIALO Cc1ccc2[nH]c(CCNC(=O)CCCn3cncn3)[nH+]c2c1C ZINC000218073102 241296256 /nfs/dbraw/zinc/29/62/56/241296256.db2.gz BXHSWMWOKCBLKB-UHFFFAOYSA-N 1 2 326.404 1.910 50 70 EDIALO O=C(NCC[NH+]1CCOCC1)c1cnc2cc(Cl)ccc2c1O ZINC000218371585 241317715 /nfs/dbraw/zinc/31/77/15/241317715.db2.gz SHGNGGITXVSXEU-UHFFFAOYSA-N 1 2 335.791 1.656 50 70 EDIALO CC(C)Oc1cc(N2CCCn3nc([C@H](C)O)cc3C2)nc(N)[nH+]1 ZINC000217689972 241267595 /nfs/dbraw/zinc/26/75/95/241267595.db2.gz UYDCASYMFNREIX-NSHDSACASA-N 1 2 332.408 1.506 50 70 EDIALO CC(C)Oc1cc(N2CCCn3nc([C@H](C)O)cc3C2)[nH+]c(N)n1 ZINC000217689972 241267602 /nfs/dbraw/zinc/26/76/02/241267602.db2.gz UYDCASYMFNREIX-NSHDSACASA-N 1 2 332.408 1.506 50 70 EDIALO C[N@H+](CC(=O)N1CCC[C@H](c2ccncn2)C1)Cc1cccnc1 ZINC000217133018 241235232 /nfs/dbraw/zinc/23/52/32/241235232.db2.gz KXNKMSAUEJTARR-INIZCTEOSA-N 1 2 325.416 1.710 50 70 EDIALO C[N@@H+](CC(=O)N1CCC[C@H](c2ccncn2)C1)Cc1cccnc1 ZINC000217133018 241235236 /nfs/dbraw/zinc/23/52/36/241235236.db2.gz KXNKMSAUEJTARR-INIZCTEOSA-N 1 2 325.416 1.710 50 70 EDIALO COCCCn1c(C)cc(C)c(C(=O)NCCn2cc[nH+]c2)c1=O ZINC000218441584 241322529 /nfs/dbraw/zinc/32/25/29/241322529.db2.gz NPBUFRNPYAOKGF-UHFFFAOYSA-N 1 2 332.404 1.128 50 70 EDIALO CC[C@H](O)c1cc2n(n1)CC[N@H+](Cc1cnc(N3CCCC3)nc1)C2 ZINC000217408804 241247841 /nfs/dbraw/zinc/24/78/41/241247841.db2.gz NMZFBVZZQDWUDJ-KRWDZBQOSA-N 1 2 342.447 1.733 50 70 EDIALO CC[C@H](O)c1cc2n(n1)CC[N@@H+](Cc1cnc(N3CCCC3)nc1)C2 ZINC000217408804 241247851 /nfs/dbraw/zinc/24/78/51/241247851.db2.gz NMZFBVZZQDWUDJ-KRWDZBQOSA-N 1 2 342.447 1.733 50 70 EDIALO C[N@H+](CC(=O)N1CCCO[C@@H](Cn2cccn2)C1)Cc1ccncc1 ZINC000217933053 241286227 /nfs/dbraw/zinc/28/62/27/241286227.db2.gz MTZRZJQFJCWEDO-QGZVFWFLSA-N 1 2 343.431 1.028 50 70 EDIALO C[N@@H+](CC(=O)N1CCCO[C@@H](Cn2cccn2)C1)Cc1ccncc1 ZINC000217933053 241286231 /nfs/dbraw/zinc/28/62/31/241286231.db2.gz MTZRZJQFJCWEDO-QGZVFWFLSA-N 1 2 343.431 1.028 50 70 EDIALO CCc1ccc(CN(C)C(=O)[C@H](Cc2c[nH+]c[nH]2)NC(C)=O)nc1 ZINC000218499790 241327457 /nfs/dbraw/zinc/32/74/57/241327457.db2.gz RCLLEQFQYOFWCO-INIZCTEOSA-N 1 2 329.404 1.073 50 70 EDIALO CCc1ccc(CN(C)C(=O)[C@H](Cc2c[nH]c[nH+]2)NC(C)=O)nc1 ZINC000218499790 241327460 /nfs/dbraw/zinc/32/74/60/241327460.db2.gz RCLLEQFQYOFWCO-INIZCTEOSA-N 1 2 329.404 1.073 50 70 EDIALO O=C(C(=O)N1CCCC[C@H]1CC[NH+]1CCOCC1)c1cccnc1 ZINC000218026666 241292523 /nfs/dbraw/zinc/29/25/23/241292523.db2.gz PTAUEKJAHGEKQH-INIZCTEOSA-N 1 2 331.416 1.368 50 70 EDIALO Cc1nnc([C@@H]2CCCN2C(=O)C[N@@H+]2CCOc3ccccc3C2)[nH]1 ZINC000217903109 241282989 /nfs/dbraw/zinc/28/29/89/241282989.db2.gz DWGRZEAFCYDQRF-HNNXBMFYSA-N 1 2 341.415 1.671 50 70 EDIALO Cc1nnc([C@@H]2CCCN2C(=O)C[N@H+]2CCOc3ccccc3C2)[nH]1 ZINC000217903109 241282992 /nfs/dbraw/zinc/28/29/92/241282992.db2.gz DWGRZEAFCYDQRF-HNNXBMFYSA-N 1 2 341.415 1.671 50 70 EDIALO O=C(C[N@@H+]1CCc2ccccc2C1)N[C@@H]1CCOC[C@H]1OCC1CC1 ZINC000218706498 241338232 /nfs/dbraw/zinc/33/82/32/241338232.db2.gz MVFUPJUEKWUPSH-RTBURBONSA-N 1 2 344.455 1.745 50 70 EDIALO O=C(C[N@H+]1CCc2ccccc2C1)N[C@@H]1CCOC[C@H]1OCC1CC1 ZINC000218706498 241338238 /nfs/dbraw/zinc/33/82/38/241338238.db2.gz MVFUPJUEKWUPSH-RTBURBONSA-N 1 2 344.455 1.745 50 70 EDIALO COc1cc2c(cc1C[N@@H+]1CCn3nc([C@H](O)CO)cc3C1)CCC2 ZINC000217019770 241231060 /nfs/dbraw/zinc/23/10/60/241231060.db2.gz YVOKUFVPRKZZKZ-GOSISDBHSA-N 1 2 343.427 1.422 50 70 EDIALO COc1cc2c(cc1C[N@H+]1CCn3nc([C@H](O)CO)cc3C1)CCC2 ZINC000217019770 241231068 /nfs/dbraw/zinc/23/10/68/241231068.db2.gz YVOKUFVPRKZZKZ-GOSISDBHSA-N 1 2 343.427 1.422 50 70 EDIALO CCc1[nH+]c(C)ccc1OCC(=O)N1Cc2nc(C)n(C)c(=O)c2C1 ZINC000217171176 241237556 /nfs/dbraw/zinc/23/75/56/241237556.db2.gz VNDOHVYXPLLYFL-UHFFFAOYSA-N 1 2 342.399 1.276 50 70 EDIALO Nc1nc(CCNC(=O)C[N@@H+]2CCOc3ccccc3C2)cs1 ZINC000218468671 241324186 /nfs/dbraw/zinc/32/41/86/241324186.db2.gz NSZHLJVJCCCZEY-UHFFFAOYSA-N 1 2 332.429 1.279 50 70 EDIALO Nc1nc(CCNC(=O)C[N@H+]2CCOc3ccccc3C2)cs1 ZINC000218468671 241324193 /nfs/dbraw/zinc/32/41/93/241324193.db2.gz NSZHLJVJCCCZEY-UHFFFAOYSA-N 1 2 332.429 1.279 50 70 EDIALO CC(C)c1cc(C(=O)N2CCCC[C@@H]2C[NH+]2CCOCC2)nc(N)n1 ZINC000217795365 280569723 /nfs/dbraw/zinc/56/97/23/280569723.db2.gz CPILRNAZKSLVFZ-CQSZACIVSA-N 1 2 347.463 1.509 50 70 EDIALO C[N@H+](CC(=O)NCCc1noc([C@@H]2CCCO2)n1)Cc1ccncc1 ZINC000217553941 241257303 /nfs/dbraw/zinc/25/73/03/241257303.db2.gz NKXGZLFVKBJTNB-AWEZNQCLSA-N 1 2 345.403 1.107 50 70 EDIALO C[N@@H+](CC(=O)NCCc1noc([C@@H]2CCCO2)n1)Cc1ccncc1 ZINC000217553941 241257309 /nfs/dbraw/zinc/25/73/09/241257309.db2.gz NKXGZLFVKBJTNB-AWEZNQCLSA-N 1 2 345.403 1.107 50 70 EDIALO Cc1nnc([C@H]2CCCN2C(=O)C2([NH+]3CCOCC3)CCCCC2)[nH]1 ZINC000217143185 241239085 /nfs/dbraw/zinc/23/90/85/241239085.db2.gz SGVGNBUPIWSWBN-OAHLLOKOSA-N 1 2 347.463 1.812 50 70 EDIALO CSCc1ccc(C(=O)N2CCC[N@H+](CC(=O)N(C)C)CC2)o1 ZINC000217495892 241252707 /nfs/dbraw/zinc/25/27/07/241252707.db2.gz XIZCXYODVGSYTF-UHFFFAOYSA-N 1 2 339.461 1.379 50 70 EDIALO CSCc1ccc(C(=O)N2CCC[N@@H+](CC(=O)N(C)C)CC2)o1 ZINC000217495892 241252714 /nfs/dbraw/zinc/25/27/14/241252714.db2.gz XIZCXYODVGSYTF-UHFFFAOYSA-N 1 2 339.461 1.379 50 70 EDIALO COc1cccc2c(O)c(C(=O)NCC[NH+]3CCOCC3)cnc12 ZINC000218304376 536933673 /nfs/dbraw/zinc/93/36/73/536933673.db2.gz VVIRKCGWWRYLSP-UHFFFAOYSA-N 1 2 331.372 1.011 50 70 EDIALO OCc1cc2n(n1)CC[N@H+](CCc1nc3ccc(Cl)cc3[nH]1)C2 ZINC000217140760 241239510 /nfs/dbraw/zinc/23/95/10/241239510.db2.gz KJQLUVRLAYDCCJ-UHFFFAOYSA-N 1 2 331.807 1.963 50 70 EDIALO OCc1cc2n(n1)CC[N@@H+](CCc1nc3ccc(Cl)cc3[nH]1)C2 ZINC000217140760 241239516 /nfs/dbraw/zinc/23/95/16/241239516.db2.gz KJQLUVRLAYDCCJ-UHFFFAOYSA-N 1 2 331.807 1.963 50 70 EDIALO Cn1cc[nH+]c1CN1CCN(C(=O)[C@@H](O)c2ccc(Cl)cc2)CC1 ZINC000217207572 241240291 /nfs/dbraw/zinc/24/02/91/241240291.db2.gz LRSFRPWCBDUEOX-INIZCTEOSA-N 1 2 348.834 1.451 50 70 EDIALO O=C(N[C@H](Cc1ccncc1)[C@H]1C[C@H](O)C1)C1(Cn2cc[nH+]c2)CC1 ZINC000218353987 241315952 /nfs/dbraw/zinc/31/59/52/241315952.db2.gz HZAAPKJQUNUXIM-IXDOHACOSA-N 1 2 340.427 1.557 50 70 EDIALO Cc1[nH+]c2ccccn2c1CN(C)C(=O)C[C@H]1C=CS(=O)(=O)C1 ZINC000218636822 241333911 /nfs/dbraw/zinc/33/39/11/241333911.db2.gz LQEBKJZFGBBOLR-CYBMUJFWSA-N 1 2 333.413 1.550 50 70 EDIALO CC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)NCc1ccc2c(c1)CCCO2 ZINC000218182998 534567785 /nfs/dbraw/zinc/56/77/85/534567785.db2.gz OQVWUWCJHHRYPH-INIZCTEOSA-N 1 2 342.399 1.098 50 70 EDIALO CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)NCc1ccc2c(c1)CCCO2 ZINC000218182998 534567793 /nfs/dbraw/zinc/56/77/93/534567793.db2.gz OQVWUWCJHHRYPH-INIZCTEOSA-N 1 2 342.399 1.098 50 70 EDIALO O=C(Cn1cc[nH+]c1)N[C@@H](c1ccc2c(c1)CCO2)C1CC(O)C1 ZINC000218610103 241334235 /nfs/dbraw/zinc/33/42/35/241334235.db2.gz MRNYUUNNOSDNFQ-JMLCCBQJSA-N 1 2 327.384 1.446 50 70 EDIALO CC[C@H](Cn1cc[nH+]c1)NC(=O)CCS(=O)(=O)c1ccc(C)cc1 ZINC000218719795 241341539 /nfs/dbraw/zinc/34/15/39/241341539.db2.gz UUAODJFULXNDQV-OAHLLOKOSA-N 1 2 349.456 1.950 50 70 EDIALO CCn1cnnc1[C@H]1CCC[N@@H+]([C@@H](C)C(=O)Nc2cc(C)no2)C1 ZINC000161285028 441981076 /nfs/dbraw/zinc/98/10/76/441981076.db2.gz FIEOLQWJSJRAPI-STQMWFEESA-N 1 2 332.408 1.801 50 70 EDIALO CCn1cnnc1[C@H]1CCC[N@H+]([C@@H](C)C(=O)Nc2cc(C)no2)C1 ZINC000161285028 441981084 /nfs/dbraw/zinc/98/10/84/441981084.db2.gz FIEOLQWJSJRAPI-STQMWFEESA-N 1 2 332.408 1.801 50 70 EDIALO Cc1nnc([C@@H]2CCCN2C(=O)C2([NH+]3CCOCC3)CCCCC2)[nH]1 ZINC000217143177 241237698 /nfs/dbraw/zinc/23/76/98/241237698.db2.gz SGVGNBUPIWSWBN-HNNXBMFYSA-N 1 2 347.463 1.812 50 70 EDIALO CC[C@@H](O)c1cc2n(n1)CC[N@H+](Cc1c(C)nn(CCO)c1C)C2 ZINC000217980415 241287394 /nfs/dbraw/zinc/28/73/94/241287394.db2.gz FFOVMMVBURGTMF-QGZVFWFLSA-N 1 2 333.436 1.148 50 70 EDIALO CC[C@@H](O)c1cc2n(n1)CC[N@@H+](Cc1c(C)nn(CCO)c1C)C2 ZINC000217980415 241287399 /nfs/dbraw/zinc/28/73/99/241287399.db2.gz FFOVMMVBURGTMF-QGZVFWFLSA-N 1 2 333.436 1.148 50 70 EDIALO COCCn1c[nH+]cc1CNC(=O)CCN1Cc2ccccc2C1=O ZINC000218718659 241341749 /nfs/dbraw/zinc/34/17/49/241341749.db2.gz KNLVBKOTQZYIFH-UHFFFAOYSA-N 1 2 342.399 1.192 50 70 EDIALO C[NH+]1CCN(S(=O)(=O)c2ccc(NC(=O)C3=CCCC3)cc2)CC1 ZINC000159848102 441843262 /nfs/dbraw/zinc/84/32/62/441843262.db2.gz LDYSJTLTSOZGAW-UHFFFAOYSA-N 1 2 349.456 1.672 50 70 EDIALO CCc1[nH+]c(C)ccc1OCC(=O)N1CCC[C@@H](N2CCCC2=O)C1 ZINC000217577400 241261423 /nfs/dbraw/zinc/26/14/23/241261423.db2.gz BGXQXIZOSFVNLB-OAHLLOKOSA-N 1 2 345.443 1.945 50 70 EDIALO C[N@H+](CC(=O)N1CCC[C@@]2(CNC(=O)O2)CC1)Cc1cccnc1 ZINC000217339157 241244875 /nfs/dbraw/zinc/24/48/75/241244875.db2.gz WWUWUICMEHQUBM-KRWDZBQOSA-N 1 2 332.404 1.005 50 70 EDIALO C[N@@H+](CC(=O)N1CCC[C@@]2(CNC(=O)O2)CC1)Cc1cccnc1 ZINC000217339157 241244880 /nfs/dbraw/zinc/24/48/80/241244880.db2.gz WWUWUICMEHQUBM-KRWDZBQOSA-N 1 2 332.404 1.005 50 70 EDIALO C[N@H+](CC(=O)N[C@@H]1COCC[C@@H]1OCC1CC1)Cc1ccncc1 ZINC000218779590 241345415 /nfs/dbraw/zinc/34/54/15/241345415.db2.gz VBLRGKLDVHDHEC-SJORKVTESA-N 1 2 333.432 1.214 50 70 EDIALO C[N@@H+](CC(=O)N[C@@H]1COCC[C@@H]1OCC1CC1)Cc1ccncc1 ZINC000218779590 241345421 /nfs/dbraw/zinc/34/54/21/241345421.db2.gz VBLRGKLDVHDHEC-SJORKVTESA-N 1 2 333.432 1.214 50 70 EDIALO CCn1cnnc1[C@H]1CCC[N@@H+]([C@@H](C)C(=O)NCC(F)(F)F)C1 ZINC000161424017 441998509 /nfs/dbraw/zinc/99/85/09/441998509.db2.gz OANYEKJVGQOYMN-QWRGUYRKSA-N 1 2 333.358 1.544 50 70 EDIALO CCn1cnnc1[C@H]1CCC[N@H+]([C@@H](C)C(=O)NCC(F)(F)F)C1 ZINC000161424017 441998513 /nfs/dbraw/zinc/99/85/13/441998513.db2.gz OANYEKJVGQOYMN-QWRGUYRKSA-N 1 2 333.358 1.544 50 70 EDIALO O=S(=O)(N[C@H]1CCN(c2cccc[nH+]2)C1)c1cccc(F)c1F ZINC000159379703 534871457 /nfs/dbraw/zinc/87/14/57/534871457.db2.gz BWYBMNFLEQFEOW-NSHDSACASA-N 1 2 339.367 1.917 50 70 EDIALO CC[C@@H](Cn1cc[nH+]c1)NC(=O)CCS(=O)(=O)c1ccc(C)cc1 ZINC000218719723 535777239 /nfs/dbraw/zinc/77/72/39/535777239.db2.gz UUAODJFULXNDQV-HNNXBMFYSA-N 1 2 349.456 1.950 50 70 EDIALO 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