smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CSc1ccc(C[N@H+](C)Cc2c([O-])ccc3ccccc32)cc1 ZINC000006786041 181388099 /nfs/dbraw/zinc/38/80/99/181388099.db2.gz MGRAFSGWXPJPSN-UHFFFAOYSA-N 0 3 323.461 4.899 50 10 DJCAHN CSc1ccc(C[N@@H+](C)Cc2c([O-])ccc3ccccc32)cc1 ZINC000006786041 181388100 /nfs/dbraw/zinc/38/81/00/181388100.db2.gz MGRAFSGWXPJPSN-UHFFFAOYSA-N 0 3 323.461 4.899 50 10 DJCAHN C[N@H+](Cc1ccccc1Cl)Cc1c([O-])ccc2ccccc21 ZINC000058167000 184083531 /nfs/dbraw/zinc/08/35/31/184083531.db2.gz TUIOUXAWUOSAMC-UHFFFAOYSA-N 0 3 311.812 4.831 50 10 DJCAHN C[N@@H+](Cc1ccccc1Cl)Cc1c([O-])ccc2ccccc21 ZINC000058167000 184083533 /nfs/dbraw/zinc/08/35/33/184083533.db2.gz TUIOUXAWUOSAMC-UHFFFAOYSA-N 0 3 311.812 4.831 50 10 DJCAHN [O-]c1ccccc1C[NH+](Cc1ccccc1)Cc1ccccc1 ZINC000000974512 563272899 /nfs/dbraw/zinc/27/28/99/563272899.db2.gz GDHLAJWVUNHTNH-UHFFFAOYSA-N 0 3 303.405 4.595 50 10 DJCAHN COc1cccc(C[N@@H+]2CCCCC[C@H]2c2cccs2)c1[O-] ZINC000033087301 563443788 /nfs/dbraw/zinc/44/37/88/563443788.db2.gz VNPKKYUMRQUJNG-HNNXBMFYSA-N 0 3 317.454 4.580 50 10 DJCAHN COc1cccc(C[N@H+]2CCCCC[C@H]2c2cccs2)c1[O-] ZINC000033087301 563443792 /nfs/dbraw/zinc/44/37/92/563443792.db2.gz VNPKKYUMRQUJNG-HNNXBMFYSA-N 0 3 317.454 4.580 50 10 DJCAHN [O-]c1ccccc1[C@@H]1C[C@H](c2ccccc2)[C@@H]2CCCC[C@H]2[NH2+]1 ZINC000247847218 563569667 /nfs/dbraw/zinc/56/96/67/563569667.db2.gz FAXYOLVJOUGVAO-NBYUQASBSA-N 0 3 307.437 4.769 50 10 DJCAHN Cc1cc([O-])c(C[N@H+](C2CC2)[C@H]2CCc3ccccc32)cc1C ZINC000060030947 184143567 /nfs/dbraw/zinc/14/35/67/184143567.db2.gz MLFWFKYPCLYXKP-FQEVSTJZSA-N 0 3 307.437 4.661 50 10 DJCAHN Cc1cc([O-])c(C[N@@H+](C2CC2)[C@H]2CCc3ccccc32)cc1C ZINC000060030947 184143569 /nfs/dbraw/zinc/14/35/69/184143569.db2.gz MLFWFKYPCLYXKP-FQEVSTJZSA-N 0 3 307.437 4.661 50 10 DJCAHN COc1ccc(C[N@@H+]2CCCCC[C@@H]2c2cccs2)c([O-])c1 ZINC000033087054 563444387 /nfs/dbraw/zinc/44/43/87/563444387.db2.gz HKHTUYBAYNQYHZ-MRXNPFEDSA-N 0 3 317.454 4.580 50 10 DJCAHN COc1ccc(C[N@H+]2CCCCC[C@@H]2c2cccs2)c([O-])c1 ZINC000033087054 563444390 /nfs/dbraw/zinc/44/43/90/563444390.db2.gz HKHTUYBAYNQYHZ-MRXNPFEDSA-N 0 3 317.454 4.580 50 10 DJCAHN C[N@H+](Cc1c([O-])ccc2ccccc21)[C@H]1CCc2ccccc21 ZINC000023199797 563723249 /nfs/dbraw/zinc/72/32/49/563723249.db2.gz CALKPNRSWZTFPS-FQEVSTJZSA-N 0 3 303.405 4.665 50 10 DJCAHN C[N@@H+](Cc1c([O-])ccc2ccccc21)[C@H]1CCc2ccccc21 ZINC000023199797 563723253 /nfs/dbraw/zinc/72/32/53/563723253.db2.gz CALKPNRSWZTFPS-FQEVSTJZSA-N 0 3 303.405 4.665 50 10 DJCAHN Cc1cc(C)c([C@@H](C)[NH2+][C@@H]2CCCc3cc(F)ccc32)c([O-])c1 ZINC000225410332 563754074 /nfs/dbraw/zinc/75/40/74/563754074.db2.gz WMIFUCUQSSETKH-RDTXWAMCSA-N 0 3 313.416 4.876 50 10 DJCAHN Cc1cc(C)c([C@H](C)[NH2+][C@@H]2CCCc3cc(F)ccc32)c([O-])c1 ZINC000225410417 563754079 /nfs/dbraw/zinc/75/40/79/563754079.db2.gz WMIFUCUQSSETKH-KBXCAEBGSA-N 0 3 313.416 4.876 50 10 DJCAHN CN(C)c1ccc(CNCc2cccc(-c3ccccc3)c2)cc1 ZINC000083854292 563813621 /nfs/dbraw/zinc/81/36/21/563813621.db2.gz WGLCKZOMRVTYSE-UHFFFAOYSA-N 0 3 316.448 4.709 50 10 DJCAHN C[N@H+](Cc1ccc(Cl)cc1)Cc1c([O-])ccc2ccccc21 ZINC000006786530 181388361 /nfs/dbraw/zinc/38/83/61/181388361.db2.gz XYWRBPKBAQIINM-UHFFFAOYSA-N 0 3 311.812 4.831 50 10 DJCAHN C[N@@H+](Cc1ccc(Cl)cc1)Cc1c([O-])ccc2ccccc21 ZINC000006786530 181388364 /nfs/dbraw/zinc/38/83/64/181388364.db2.gz XYWRBPKBAQIINM-UHFFFAOYSA-N 0 3 311.812 4.831 50 10 DJCAHN C[C@@H]1c2ccsc2CC[N@H+]1Cc1c([O-])ccc2ccccc21 ZINC000023854486 182369118 /nfs/dbraw/zinc/36/91/18/182369118.db2.gz VQLARIGYLSVNPR-CYBMUJFWSA-N 0 3 309.434 4.726 50 10 DJCAHN C[C@@H]1c2ccsc2CC[N@@H+]1Cc1c([O-])ccc2ccccc21 ZINC000023854486 182369120 /nfs/dbraw/zinc/36/91/20/182369120.db2.gz VQLARIGYLSVNPR-CYBMUJFWSA-N 0 3 309.434 4.726 50 10 DJCAHN CCOc1cccc(C[NH2+][C@@H](C)c2cccc3ccccc32)c1[O-] ZINC000058392630 184111838 /nfs/dbraw/zinc/11/18/38/184111838.db2.gz YLYRGTNJBKTRAG-HNNXBMFYSA-N 0 3 321.420 4.795 50 10 DJCAHN C[C@@]12C[C@@H](CC(C)(C)C1)[N@H+](Cc1c([O-])ccc3ccccc31)C2 ZINC000001085394 563277148 /nfs/dbraw/zinc/27/71/48/563277148.db2.gz ZKFWBQZWZFPJSL-IIBYNOLFSA-N 0 3 309.453 4.946 50 10 DJCAHN C[C@@]12C[C@@H](CC(C)(C)C1)[N@@H+](Cc1c([O-])ccc3ccccc31)C2 ZINC000001085394 563277149 /nfs/dbraw/zinc/27/71/49/563277149.db2.gz ZKFWBQZWZFPJSL-IIBYNOLFSA-N 0 3 309.453 4.946 50 10 DJCAHN CC(C)(c1ccccc1)c1ccc([O-])c(C[NH+]2CCCCC2)c1 ZINC000001603583 563769944 /nfs/dbraw/zinc/76/99/44/563769944.db2.gz CGXWSLROUGAZBD-UHFFFAOYSA-N 0 3 309.453 4.704 50 10 DJCAHN CCc1nnc(Nc2c3ccccc3nc3ccccc32)s1 ZINC000004151279 563945403 /nfs/dbraw/zinc/94/54/03/563945403.db2.gz AIKDVQRKSXLRBC-UHFFFAOYSA-N 0 3 306.394 4.546 50 10 DJCAHN [O-]c1ccccc1C[N@H+](CCc1ccccc1)Cc1ccccc1 ZINC000020029403 182181221 /nfs/dbraw/zinc/18/12/21/182181221.db2.gz KLJQRCBGMPZWBE-UHFFFAOYSA-N 0 3 317.432 4.637 50 10 DJCAHN [O-]c1ccccc1C[N@@H+](CCc1ccccc1)Cc1ccccc1 ZINC000020029403 182181223 /nfs/dbraw/zinc/18/12/23/182181223.db2.gz KLJQRCBGMPZWBE-UHFFFAOYSA-N 0 3 317.432 4.637 50 10 DJCAHN C[C@H]1c2ccsc2CC[N@H+]1Cc1c([O-])ccc2ccccc21 ZINC000023854484 182369298 /nfs/dbraw/zinc/36/92/98/182369298.db2.gz VQLARIGYLSVNPR-ZDUSSCGKSA-N 0 3 309.434 4.726 50 10 DJCAHN C[C@H]1c2ccsc2CC[N@@H+]1Cc1c([O-])ccc2ccccc21 ZINC000023854484 182369300 /nfs/dbraw/zinc/36/93/00/182369300.db2.gz VQLARIGYLSVNPR-ZDUSSCGKSA-N 0 3 309.434 4.726 50 10 DJCAHN CCOc1cccc(C[NH2+][C@H](C)c2cccc3ccccc32)c1[O-] ZINC000058392631 184111678 /nfs/dbraw/zinc/11/16/78/184111678.db2.gz YLYRGTNJBKTRAG-OAHLLOKOSA-N 0 3 321.420 4.795 50 10 DJCAHN Cc1cc([O-])c(C[N@H+](C2CC2)[C@@H]2CCc3ccccc32)cc1C ZINC000060030946 184143140 /nfs/dbraw/zinc/14/31/40/184143140.db2.gz MLFWFKYPCLYXKP-HXUWFJFHSA-N 0 3 307.437 4.661 50 10 DJCAHN Cc1cc([O-])c(C[N@@H+](C2CC2)[C@@H]2CCc3ccccc32)cc1C ZINC000060030946 184143141 /nfs/dbraw/zinc/14/31/41/184143141.db2.gz MLFWFKYPCLYXKP-HXUWFJFHSA-N 0 3 307.437 4.661 50 10 DJCAHN COc1ccc2ccc([O-])c(C[N@@H+]3CC[C@H]3c3ccccc3)c2c1 ZINC000065541261 184362791 /nfs/dbraw/zinc/36/27/91/184362791.db2.gz MLPPJNZCJSTOEZ-FQEVSTJZSA-N 0 3 319.404 4.501 50 10 DJCAHN COc1ccc2ccc([O-])c(C[N@H+]3CC[C@H]3c3ccccc3)c2c1 ZINC000065541261 184362792 /nfs/dbraw/zinc/36/27/92/184362792.db2.gz MLPPJNZCJSTOEZ-FQEVSTJZSA-N 0 3 319.404 4.501 50 10 DJCAHN C[C@]12C[C@H](CC(C)(C)C1)[N@H+](Cc1c([O-])ccc3ccccc31)C2 ZINC000002087370 563299520 /nfs/dbraw/zinc/29/95/20/563299520.db2.gz ZKFWBQZWZFPJSL-KKSFZXQISA-N 0 3 309.453 4.946 50 10 biogenic DJCAHN C[C@]12C[C@H](CC(C)(C)C1)[N@@H+](Cc1c([O-])ccc3ccccc31)C2 ZINC000002087370 563299522 /nfs/dbraw/zinc/29/95/22/563299522.db2.gz ZKFWBQZWZFPJSL-KKSFZXQISA-N 0 3 309.453 4.946 50 10 biogenic DJCAHN [O-]c1ccc2ccccc2c1C[N@H+](Cc1ccccc1F)C1CC1 ZINC000014303427 563910520 /nfs/dbraw/zinc/91/05/20/563910520.db2.gz HGIQNUYWGTYEPZ-UHFFFAOYSA-N 0 3 321.395 4.849 50 10 DJCAHN [O-]c1ccc2ccccc2c1C[N@@H+](Cc1ccccc1F)C1CC1 ZINC000014303427 563910521 /nfs/dbraw/zinc/91/05/21/563910521.db2.gz HGIQNUYWGTYEPZ-UHFFFAOYSA-N 0 3 321.395 4.849 50 10 DJCAHN [O-]c1ccc2ccccc2c1C[N@H+]1CC=C(c2ccccc2)CC1 ZINC000003292812 181001675 /nfs/dbraw/zinc/00/16/75/181001675.db2.gz OQTRVBKHPGYNMJ-UHFFFAOYSA-N 0 3 315.416 4.835 50 10 DJCAHN [O-]c1ccc2ccccc2c1C[N@@H+]1CC=C(c2ccccc2)CC1 ZINC000003292812 181001677 /nfs/dbraw/zinc/00/16/77/181001677.db2.gz OQTRVBKHPGYNMJ-UHFFFAOYSA-N 0 3 315.416 4.835 50 10 DJCAHN [O-]c1ccc(-c2ccccc2)cc1C[NH2+]CCc1cccc(F)c1 ZINC000019743987 182142303 /nfs/dbraw/zinc/14/23/03/182142303.db2.gz BKXBDKSYRXZQSG-UHFFFAOYSA-N 0 3 321.395 4.531 50 10 DJCAHN COc1cccc(C[N@@H+]2CCCCC[C@@H]2c2cccs2)c1[O-] ZINC000033087300 563444167 /nfs/dbraw/zinc/44/41/67/563444167.db2.gz VNPKKYUMRQUJNG-OAHLLOKOSA-N 0 3 317.454 4.580 50 10 DJCAHN COc1cccc(C[N@H+]2CCCCC[C@@H]2c2cccs2)c1[O-] ZINC000033087300 563444170 /nfs/dbraw/zinc/44/41/70/563444170.db2.gz VNPKKYUMRQUJNG-OAHLLOKOSA-N 0 3 317.454 4.580 50 10 DJCAHN C[N@H+](Cc1c([O-])ccc2ccccc21)[C@@H]1CCc2ccccc21 ZINC000023199793 563723424 /nfs/dbraw/zinc/72/34/24/563723424.db2.gz CALKPNRSWZTFPS-HXUWFJFHSA-N 0 3 303.405 4.665 50 10 DJCAHN C[N@@H+](Cc1c([O-])ccc2ccccc21)[C@@H]1CCc2ccccc21 ZINC000023199793 563723426 /nfs/dbraw/zinc/72/34/26/563723426.db2.gz CALKPNRSWZTFPS-HXUWFJFHSA-N 0 3 303.405 4.665 50 10 DJCAHN COc1ccc(C[N@@H+]2CCCCC[C@H]2c2cccs2)c([O-])c1 ZINC000033087055 563443845 /nfs/dbraw/zinc/44/38/45/563443845.db2.gz HKHTUYBAYNQYHZ-INIZCTEOSA-N 0 3 317.454 4.580 50 10 DJCAHN COc1ccc(C[N@H+]2CCCCC[C@H]2c2cccs2)c([O-])c1 ZINC000033087055 563443849 /nfs/dbraw/zinc/44/38/49/563443849.db2.gz HKHTUYBAYNQYHZ-INIZCTEOSA-N 0 3 317.454 4.580 50 10 DJCAHN [O-]c1ccccc1[C@@H]1C[C@H](c2ccccc2)[C@H]2CCCC[C@H]2[NH2+]1 ZINC000247847215 563569598 /nfs/dbraw/zinc/56/95/98/563569598.db2.gz FAXYOLVJOUGVAO-AFYVEPGGSA-N 0 3 307.437 4.769 50 10 DJCAHN [O-]c1ccccc1[C@@H]1C[C@H](c2ccccc2)[C@@H]2CCCC[C@@H]2[NH2+]1 ZINC000016956586 182065601 /nfs/dbraw/zinc/06/56/01/182065601.db2.gz FAXYOLVJOUGVAO-RNQOJCNYSA-N 0 3 307.437 4.769 50 10 DJCAHN COc1ccc2ccc([O-])c(C[N@H+](C)[C@@H](C)c3ccccc3)c2c1 ZINC000009514989 563956323 /nfs/dbraw/zinc/95/63/23/563956323.db2.gz HCQGAUKSUREBDV-HNNXBMFYSA-N 0 3 321.420 4.747 50 10 DJCAHN COc1ccc2ccc([O-])c(C[N@@H+](C)[C@@H](C)c3ccccc3)c2c1 ZINC000009514989 563956324 /nfs/dbraw/zinc/95/63/24/563956324.db2.gz HCQGAUKSUREBDV-HNNXBMFYSA-N 0 3 321.420 4.747 50 10 DJCAHN [O-]c1ccccc1[C@@H]1C[C@H](c2ccccc2)[C@H]2CCCC[C@@H]2[NH2+]1 ZINC000006598115 181359257 /nfs/dbraw/zinc/35/92/57/181359257.db2.gz FAXYOLVJOUGVAO-LMCOJAPRSA-N 0 3 307.437 4.769 50 10 DJCAHN COc1ccc2ccc([O-])c(C[N@@H+]3CC[C@@H]3c3ccccc3)c2c1 ZINC000065541257 184362854 /nfs/dbraw/zinc/36/28/54/184362854.db2.gz MLPPJNZCJSTOEZ-HXUWFJFHSA-N 0 3 319.404 4.501 50 10 DJCAHN COc1ccc2ccc([O-])c(C[N@H+]3CC[C@@H]3c3ccccc3)c2c1 ZINC000065541257 184362855 /nfs/dbraw/zinc/36/28/55/184362855.db2.gz MLPPJNZCJSTOEZ-HXUWFJFHSA-N 0 3 319.404 4.501 50 10 DJCAHN CCN1CCC(=C2c3ccccc3CCc3ccccc32)[C@H]1C ZINC000001481900 563284628 /nfs/dbraw/zinc/28/46/28/563284628.db2.gz NKJQZSDCCLDOQH-MRXNPFEDSA-N 0 3 303.449 4.701 50 10 in-man DJCAHN Cc1cc(C)c([C@@H](C)[NH2+][C@H]2CCCc3cc(F)ccc32)c([O-])c1 ZINC000225410285 563753989 /nfs/dbraw/zinc/75/39/89/563753989.db2.gz WMIFUCUQSSETKH-KDOFPFPSSA-N 0 3 313.416 4.876 50 10 DJCAHN COc1ccc2ccc([O-])c(C[N@H+](C)[C@H](C)c3ccccc3)c2c1 ZINC000009514990 563956444 /nfs/dbraw/zinc/95/64/44/563956444.db2.gz HCQGAUKSUREBDV-OAHLLOKOSA-N 0 3 321.420 4.747 50 10 DJCAHN COc1ccc2ccc([O-])c(C[N@@H+](C)[C@H](C)c3ccccc3)c2c1 ZINC000009514990 563956445 /nfs/dbraw/zinc/95/64/45/563956445.db2.gz HCQGAUKSUREBDV-OAHLLOKOSA-N 0 3 321.420 4.747 50 10 DJCAHN CCCc1nnc(Nc2c3ccccc3nc3ccccc32)s1 ZINC000009009784 563351519 /nfs/dbraw/zinc/35/15/19/563351519.db2.gz NNPZQUUICWETQK-UHFFFAOYSA-N 0 3 320.421 4.936 50 10 DJCAHN c1ccc2c(c1)nc1ccccc1c2Nc1ccc2c(c1)OCO2 ZINC000003953484 181058684 /nfs/dbraw/zinc/05/86/84/181058684.db2.gz JBNSKTRDGUTCRC-UHFFFAOYSA-N 0 3 314.344 4.860 50 10 DJCAHN [O-]c1ccc2ccccc2c1C[N@H+](Cc1cccs1)C1CC1 ZINC000026636732 563425694 /nfs/dbraw/zinc/42/56/94/563425694.db2.gz GEIGCWKYRKHHJR-UHFFFAOYSA-N 0 3 309.434 4.772 50 10 DJCAHN [O-]c1ccc2ccccc2c1C[N@@H+](Cc1cccs1)C1CC1 ZINC000026636732 563425699 /nfs/dbraw/zinc/42/56/99/563425699.db2.gz GEIGCWKYRKHHJR-UHFFFAOYSA-N 0 3 309.434 4.772 50 10 DJCAHN C1=CCN(c2ccc(CNCc3csc4ccccc34)cc2)C1 ZINC000101239521 563654444 /nfs/dbraw/zinc/65/44/44/563654444.db2.gz UCDHKHGFOWPXBF-UHFFFAOYSA-N 0 3 320.461 4.567 50 10 DJCAHN c1ccc(C2(NCc3ccc(N4CCCCC4)cc3)CCC2)cc1 ZINC000095957694 563932339 /nfs/dbraw/zinc/93/23/39/563932339.db2.gz OPVPVNUVIQOEQG-UHFFFAOYSA-N 0 3 320.480 4.846 50 10 DJCAHN CCN1CCC(=C2c3ccccc3CCc3ccccc32)[C@@H]1C ZINC000002020004 563297442 /nfs/dbraw/zinc/29/74/42/563297442.db2.gz NKJQZSDCCLDOQH-INIZCTEOSA-N 0 3 303.449 4.701 50 10 in-man DJCAHN Cc1cc(C)c([C@H](C)[NH2+][C@H]2CCCc3cc(F)ccc32)c([O-])c1 ZINC000225410374 563754066 /nfs/dbraw/zinc/75/40/66/563754066.db2.gz WMIFUCUQSSETKH-KSSFIOAISA-N 0 3 313.416 4.876 50 10 DJCAHN