smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@H]1CCC[N@H+]1C1CCN(c2ccc([N+](=O)[O-])c3cccnc32)CC1 ZINC000301762494 1129047797 /nfs/dbraw/zinc/04/77/97/1129047797.db2.gz GJVTUFVNGJHTAH-AWEZNQCLSA-N 1 1 340.427 3.596 10 5 EHBEMO O=[N+]([O-])c1ccccc1C[N@H+]1CC[C@H](Nc2cccc3cnccc32)C1 ZINC000038695581 202210084 /nfs/dbraw/zinc/21/00/84/202210084.db2.gz YSOITSFXGVFBLZ-KRWDZBQOSA-N 1 1 348.406 3.829 10 5 EHBEMO C[C@@H]1CCC[N@H+](Cc2c(Br)cccc2[N+](=O)[O-])[C@H]1C ZINC000725263827 563986407 /nfs/dbraw/zinc/98/64/07/563986407.db2.gz NJMNFCLTPLNUEC-MNOVXSKESA-N 1 1 327.222 3.978 10 5 EHBEMO C[C@@H]1CCC[N@@H+](Cc2c(Br)cccc2[N+](=O)[O-])[C@H]1C ZINC000725263827 563986408 /nfs/dbraw/zinc/98/64/08/563986408.db2.gz NJMNFCLTPLNUEC-MNOVXSKESA-N 1 1 327.222 3.978 10 5 EHBEMO O=[N+]([O-])c1cc(C[N@H+]2CCC[C@H]3CCCC[C@H]32)c2c(c1)COCO2 ZINC000246543064 1021443671 /nfs/dbraw/zinc/44/36/71/1021443671.db2.gz BWXRUFHEZFRAFT-CXAGYDPISA-N 1 1 332.400 3.616 10 5 EHBEMO C[C@H]1CCC[N@H+](Cc2c(Br)cccc2[N+](=O)[O-])[C@H]1C ZINC000725263828 563986448 /nfs/dbraw/zinc/98/64/48/563986448.db2.gz NJMNFCLTPLNUEC-QWRGUYRKSA-N 1 1 327.222 3.978 10 5 EHBEMO C[C@H]1CCC[N@@H+](Cc2c(Br)cccc2[N+](=O)[O-])[C@H]1C ZINC000725263828 563986449 /nfs/dbraw/zinc/98/64/49/563986449.db2.gz NJMNFCLTPLNUEC-QWRGUYRKSA-N 1 1 327.222 3.978 10 5 EHBEMO C[C@@H]1C[C@H](C)C[N@H+](Cc2c(Br)cccc2[N+](=O)[O-])C1 ZINC000725263982 563986598 /nfs/dbraw/zinc/98/65/98/563986598.db2.gz ZFIZTGJMBAKQMG-PHIMTYICSA-N 1 1 327.222 3.835 10 5 EHBEMO Cc1cc([N+](=O)[O-])ccc1C[N@H+]1CCC[C@@H]1C[C@@H](O)c1ccco1 ZINC000248642295 1025777209 /nfs/dbraw/zinc/77/72/09/1025777209.db2.gz RNZVXZWIFKYFJD-NVXWUHKLSA-N 1 1 330.384 3.584 10 5 EHBEMO O=c1cc(C[N@H+]2CC[C@@H]3OCCC[C@H]3C2)c2c(ccc3ccccc32)o1 ZINC000246988474 1028722975 /nfs/dbraw/zinc/72/29/75/1028722975.db2.gz YJCRVCNYZNNLQP-LPHOPBHVSA-N 1 1 349.430 3.947 10 5 EHBEMO Cc1ccc([N+](=O)[O-])cc1[C@@H](C)[N@H+]1CCCN(c2ccccn2)CC1 ZINC000183779472 1029446248 /nfs/dbraw/zinc/44/62/48/1029446248.db2.gz BXKJHYSQZDBOOJ-MRXNPFEDSA-N 1 1 340.427 3.572 10 5 EHBEMO O=c1cc(C[N@H+]2CC[C@]3(CCOC3)C2)c2c(ccc3ccccc32)o1 ZINC000153820051 1028793961 /nfs/dbraw/zinc/79/39/61/1028793961.db2.gz XQNKVSKSHCJHQU-NRFANRHFSA-N 1 1 335.403 3.559 10 5 EHBEMO C[C@@H]1CCC[N@H+](Cc2c(Br)cccc2[N+](=O)[O-])[C@@H]1C ZINC000725263826 563986419 /nfs/dbraw/zinc/98/64/19/563986419.db2.gz NJMNFCLTPLNUEC-GHMZBOCLSA-N 1 1 327.222 3.978 10 5 EHBEMO C[C@@H]1CCC[N@@H+](Cc2c(Br)cccc2[N+](=O)[O-])[C@@H]1C ZINC000725263826 563986420 /nfs/dbraw/zinc/98/64/20/563986420.db2.gz NJMNFCLTPLNUEC-GHMZBOCLSA-N 1 1 327.222 3.978 10 5 EHBEMO O=c1cc(C[N@H+]2CC[C@H]3OCCC[C@@H]3C2)c2c(ccc3ccccc32)o1 ZINC000155407705 1029517985 /nfs/dbraw/zinc/51/79/85/1029517985.db2.gz YJCRVCNYZNNLQP-VQIMIIECSA-N 1 1 349.430 3.947 10 5 EHBEMO CC[N+](CC)(CC)CCOc1ccc(C(=O)c2ccccc2)c(O)c1 ZINC000033608042 202267872 /nfs/dbraw/zinc/26/78/72/202267872.db2.gz WQEYRKGEQDLGRQ-UHFFFAOYSA-O 1 1 342.459 3.879 10 5 EHBEMO C[C@@H]1CCC[N@H+](Cc2cc([N+](=O)[O-])ccc2Br)[C@@H]1C ZINC000675056326 564112079 /nfs/dbraw/zinc/11/20/79/564112079.db2.gz HSDZOMJCZSKGMJ-GHMZBOCLSA-N 1 1 327.222 3.978 10 5 EHBEMO C[C@@H]1CCC[N@@H+](Cc2cc([N+](=O)[O-])ccc2Br)[C@@H]1C ZINC000675056326 564112080 /nfs/dbraw/zinc/11/20/80/564112080.db2.gz HSDZOMJCZSKGMJ-GHMZBOCLSA-N 1 1 327.222 3.978 10 5 EHBEMO C[C@H]([NH2+]Cc1ccc(Br)c([N+](=O)[O-])c1)c1ccco1 ZINC000035012589 213002991 /nfs/dbraw/zinc/00/29/91/213002991.db2.gz SDCROCBBQQOYKW-VIFPVBQESA-N 1 1 325.162 3.801 10 5 EHBEMO O=[N+]([O-])c1ccc2oc(C[N@@H+]3CCC[C@H](c4nccs4)C3)nc2c1 ZINC000177032465 1017552289 /nfs/dbraw/zinc/55/22/89/1017552289.db2.gz LMKYGIDPVVEDEG-NSHDSACASA-N 1 1 344.396 3.572 10 5 EHBEMO O=[N+]([O-])c1ccc2oc(C[N@H+]3CCC[C@H](c4nccs4)C3)nc2c1 ZINC000177032465 1017552299 /nfs/dbraw/zinc/55/22/99/1017552299.db2.gz LMKYGIDPVVEDEG-NSHDSACASA-N 1 1 344.396 3.572 10 5 EHBEMO O=[N+]([O-])c1cccc(C[N@H+]2CC[C@@H](Nc3cccc4cnccc43)C2)c1 ZINC000038618691 213217155 /nfs/dbraw/zinc/21/71/55/213217155.db2.gz NRZLHOPHZOTRCX-QGZVFWFLSA-N 1 1 348.406 3.829 10 5 EHBEMO O=c1cc(CN2CCC[N@H+](C3CC3)CC2)c2c(ccc3ccccc32)o1 ZINC000172543247 1030968085 /nfs/dbraw/zinc/96/80/85/1030968085.db2.gz LZINQSAQORIYTR-UHFFFAOYSA-N 1 1 348.446 3.616 10 5 EHBEMO O=c1cc(C[N@@H+]2CCCN(C3CC3)CC2)c2c(ccc3ccccc32)o1 ZINC000172543247 1030968101 /nfs/dbraw/zinc/96/81/01/1030968101.db2.gz LZINQSAQORIYTR-UHFFFAOYSA-N 1 1 348.446 3.616 10 5 EHBEMO O=c1cc(C[N@H+]2CCCN(C3CC3)CC2)c2c(ccc3ccccc32)o1 ZINC000172543247 1030968115 /nfs/dbraw/zinc/96/81/15/1030968115.db2.gz LZINQSAQORIYTR-UHFFFAOYSA-N 1 1 348.446 3.616 10 5 EHBEMO C[C@@H]1[C@@H](C)CCC[N@@H+]1Cc1cc([N+](=O)[O-])ccc1Br ZINC000675056329 564112099 /nfs/dbraw/zinc/11/20/99/564112099.db2.gz HSDZOMJCZSKGMJ-WDEREUQCSA-N 1 1 327.222 3.978 10 5 EHBEMO C[C@@H]1[C@@H](C)CCC[N@H+]1Cc1cc([N+](=O)[O-])ccc1Br ZINC000675056329 564112100 /nfs/dbraw/zinc/11/21/00/564112100.db2.gz HSDZOMJCZSKGMJ-WDEREUQCSA-N 1 1 327.222 3.978 10 5 EHBEMO Cc1nc([C@@H]2CCC[N@@H+]2CCOc2ccc([N+](=O)[O-])cc2)cs1 ZINC000189803485 1016724651 /nfs/dbraw/zinc/72/46/51/1016724651.db2.gz IMVUTVMNMZIOHV-INIZCTEOSA-N 1 1 333.413 3.576 10 5 EHBEMO Cc1nc([C@@H]2CCC[N@H+]2CCOc2ccc([N+](=O)[O-])cc2)cs1 ZINC000189803485 1016724660 /nfs/dbraw/zinc/72/46/60/1016724660.db2.gz IMVUTVMNMZIOHV-INIZCTEOSA-N 1 1 333.413 3.576 10 5 EHBEMO O=c1cc(C[N@H+]2CC[C@@]3(CCOC3)C2)c2c(ccc3ccccc32)o1 ZINC000153820151 1028795509 /nfs/dbraw/zinc/79/55/09/1028795509.db2.gz XQNKVSKSHCJHQU-OAQYLSRUSA-N 1 1 335.403 3.559 10 5 EHBEMO O=[N+]([O-])c1ccccc1/C=C/C[NH+]1CCC(Nc2nccs2)CC1 ZINC000189952758 1016793994 /nfs/dbraw/zinc/79/39/94/1016793994.db2.gz WROGZTJHHDKETE-HWKANZROSA-N 1 1 344.440 3.641 10 5 EHBEMO C[C@@H]1CCC[N@H+](Cc2cc([N+](=O)[O-])ccc2Br)[C@H]1C ZINC000675056327 564112073 /nfs/dbraw/zinc/11/20/73/564112073.db2.gz HSDZOMJCZSKGMJ-MNOVXSKESA-N 1 1 327.222 3.978 10 5 EHBEMO C[C@@H]1CCC[N@@H+](Cc2cc([N+](=O)[O-])ccc2Br)[C@H]1C ZINC000675056327 564112074 /nfs/dbraw/zinc/11/20/74/564112074.db2.gz HSDZOMJCZSKGMJ-MNOVXSKESA-N 1 1 327.222 3.978 10 5 EHBEMO O=[N+]([O-])c1cccc(C[N@H+]2CC[C@H](Nc3cccc4cnccc43)C2)c1 ZINC000038618689 213217346 /nfs/dbraw/zinc/21/73/46/213217346.db2.gz NRZLHOPHZOTRCX-KRWDZBQOSA-N 1 1 348.406 3.829 10 5 EHBEMO O=[N+]([O-])c1ccc(C[N@H+]2CC[C@H](Nc3cccc4cnccc43)C2)cc1 ZINC000038827144 213227177 /nfs/dbraw/zinc/22/71/77/213227177.db2.gz ZONRCZLRRHTANM-KRWDZBQOSA-N 1 1 348.406 3.829 10 5 EHBEMO C[C@@H]1[C@@H](C)CCC[N@@H+]1Cc1c(Br)cccc1[N+](=O)[O-] ZINC000725263829 563986455 /nfs/dbraw/zinc/98/64/55/563986455.db2.gz NJMNFCLTPLNUEC-WDEREUQCSA-N 1 1 327.222 3.978 10 5 EHBEMO C[C@@H]1[C@@H](C)CCC[N@H+]1Cc1c(Br)cccc1[N+](=O)[O-] ZINC000725263829 563986456 /nfs/dbraw/zinc/98/64/56/563986456.db2.gz NJMNFCLTPLNUEC-WDEREUQCSA-N 1 1 327.222 3.978 10 5 EHBEMO O=C(c1cc2ccccc2c2cccnc12)N1CCC[N@H+](C2CC2)CC1 ZINC000061604350 1028431980 /nfs/dbraw/zinc/43/19/80/1028431980.db2.gz JZVUGGNRKCTJQN-UHFFFAOYSA-N 1 1 345.446 3.698 10 5 EHBEMO Cc1cc(Oc2ccc([N+](=O)[O-])cc2)c(C)cc1C[NH+]1CCOCC1 ZINC000085348061 563986110 /nfs/dbraw/zinc/98/61/10/563986110.db2.gz PUKWSEQGGSBUAZ-UHFFFAOYSA-N 1 1 342.395 3.836 10 5 EHBEMO C[C@@H]1CCC[N@H+]1C1CCN(c2ccc([N+](=O)[O-])c3cccnc32)CC1 ZINC000301762495 1129043072 /nfs/dbraw/zinc/04/30/72/1129043072.db2.gz GJVTUFVNGJHTAH-CQSZACIVSA-N 1 1 340.427 3.596 10 5 EHBEMO Cc1ccc([N+](=O)[O-])cc1[C@H](C)[N@H+]1CCCN(c2ccccn2)CC1 ZINC000183779490 1029446142 /nfs/dbraw/zinc/44/61/42/1029446142.db2.gz BXKJHYSQZDBOOJ-INIZCTEOSA-N 1 1 340.427 3.572 10 5 EHBEMO O=c1cc(C[N@H+]2CC[C@@H]3OCCC[C@@H]3C2)c2c(ccc3ccccc32)o1 ZINC000155407810 1029517197 /nfs/dbraw/zinc/51/71/97/1029517197.db2.gz YJCRVCNYZNNLQP-APWZRJJASA-N 1 1 349.430 3.947 10 5 EHBEMO Cc1cc([N+](=O)[O-])ccc1C[N@H+]1CCC[C@H]1C[C@@H](O)c1ccco1 ZINC000248642290 1025777078 /nfs/dbraw/zinc/77/70/78/1025777078.db2.gz RNZVXZWIFKYFJD-DOTOQJQBSA-N 1 1 330.384 3.584 10 5 EHBEMO O=[N+]([O-])c1cc(C[N@H+]2CCC[C@@H]3CCCC[C@H]32)c2c(c1)COCO2 ZINC000246543072 1021445236 /nfs/dbraw/zinc/44/52/36/1021445236.db2.gz BWXRUFHEZFRAFT-SUMWQHHRSA-N 1 1 332.400 3.616 10 5 EHBEMO O=[N+]([O-])c1ccccc1C[N@H+]1CC[C@@H](Nc2cccc3cnccc32)C1 ZINC000038695583 213221050 /nfs/dbraw/zinc/22/10/50/213221050.db2.gz YSOITSFXGVFBLZ-QGZVFWFLSA-N 1 1 348.406 3.829 10 5 EHBEMO O=[N+]([O-])c1ccc2oc(C[N@@H+]3CCC[C@@H](c4nccs4)C3)nc2c1 ZINC000177032482 1017552029 /nfs/dbraw/zinc/55/20/29/1017552029.db2.gz LMKYGIDPVVEDEG-LLVKDONJSA-N 1 1 344.396 3.572 10 5 EHBEMO O=[N+]([O-])c1ccc2oc(C[N@H+]3CCC[C@@H](c4nccs4)C3)nc2c1 ZINC000177032482 1017552044 /nfs/dbraw/zinc/55/20/44/1017552044.db2.gz LMKYGIDPVVEDEG-LLVKDONJSA-N 1 1 344.396 3.572 10 5 EHBEMO CC1(C)CC[NH+](Cc2c(Br)cccc2[N+](=O)[O-])CC1 ZINC000725263816 563986453 /nfs/dbraw/zinc/98/64/53/563986453.db2.gz KYDGABJLXLJGRB-UHFFFAOYSA-N 1 1 327.222 3.979 10 5 EHBEMO C[C@@H]([NH2+]Cc1ccc(Br)c([N+](=O)[O-])c1)c1ccco1 ZINC000035012591 213004285 /nfs/dbraw/zinc/00/42/85/213004285.db2.gz SDCROCBBQQOYKW-SECBINFHSA-N 1 1 325.162 3.801 10 5 EHBEMO O=c1cc(C[N@@H+]2C[C@H]3CCC[C@@H](C2)C3O)c2c(ccc3ccccc32)o1 ZINC000172047031 1030868936 /nfs/dbraw/zinc/86/89/36/1030868936.db2.gz UJKYFTMLQZCCJK-XVQYUUQNSA-N 1 1 349.430 3.539 10 5 EHBEMO O=[N+]([O-])c1ccc(C[N@H+]2CC[C@@H](Nc3cccc4cnccc43)C2)cc1 ZINC000038827143 213226864 /nfs/dbraw/zinc/22/68/64/213226864.db2.gz ZONRCZLRRHTANM-QGZVFWFLSA-N 1 1 348.406 3.829 10 5 EHBEMO C[C@H]1CCC[N@H+](Cc2cc([N+](=O)[O-])ccc2Br)[C@H]1C ZINC000675056328 564112084 /nfs/dbraw/zinc/11/20/84/564112084.db2.gz HSDZOMJCZSKGMJ-QWRGUYRKSA-N 1 1 327.222 3.978 10 5 EHBEMO C[C@H]1CCC[N@@H+](Cc2cc([N+](=O)[O-])ccc2Br)[C@H]1C ZINC000675056328 564112085 /nfs/dbraw/zinc/11/20/85/564112085.db2.gz HSDZOMJCZSKGMJ-QWRGUYRKSA-N 1 1 327.222 3.978 10 5 EHBEMO O=c1cc(C[N@H+]2CC[C@H]3OCCC[C@H]3C2)c2c(ccc3ccccc32)o1 ZINC000246988499 1028724316 /nfs/dbraw/zinc/72/43/16/1028724316.db2.gz YJCRVCNYZNNLQP-QFBILLFUSA-N 1 1 349.430 3.947 10 5 EHBEMO Cc1nc([C@@H]2CCC[N@@H+]2CCOc2cccc([N+](=O)[O-])c2)cs1 ZINC000189806881 1140365555 /nfs/dbraw/zinc/36/55/55/1140365555.db2.gz IIZGXUHFOYYWGU-INIZCTEOSA-N 1 1 333.413 3.576 10 5 EHBEMO Cc1nc([C@@H]2CCC[N@H+]2CCOc2cccc([N+](=O)[O-])c2)cs1 ZINC000189806881 1140365561 /nfs/dbraw/zinc/36/55/61/1140365561.db2.gz IIZGXUHFOYYWGU-INIZCTEOSA-N 1 1 333.413 3.576 10 5 EHBEMO