smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=c1cccc2n1C[C@H]1C[C@@H]2CN(Cc2cccc([N+](=O)[O-])c2)C1 ZINC000025076528 463108491 /nfs/dbraw/zinc/10/84/91/463108491.db2.gz RYTJWZVFNQIWKR-LSDHHAIUSA-N 0 3 325.368 2.376 50 5 biogenic EEBAHN COCCN(C)C(=O)[C@@H]1CCCN([C@H](C)c2cccc([N+](=O)[O-])c2)C1 ZINC000106764086 463534195 /nfs/dbraw/zinc/53/41/95/463534195.db2.gz DLKKNTKHRDYJKH-GDBMZVCRSA-N 0 3 349.431 2.473 50 5 EEBAHN CN(C)C[C@@H](NC(=O)COc1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000022696404 212318002 /nfs/dbraw/zinc/31/80/02/212318002.db2.gz LNXDBXBPMBJWRB-QGZVFWFLSA-N 0 3 343.383 2.393 50 5 EEBAHN COc1cccc(CNC[C@H](O)COc2cccc([N+](=O)[O-])c2)c1 ZINC000007975973 258053269 /nfs/dbraw/zinc/05/32/69/258053269.db2.gz JOGXGLSGXYEIJF-HNNXBMFYSA-N 0 3 332.356 2.133 50 5 EEBAHN CC[C@H](NCCNc1ccccc1[N+](=O)[O-])C(=O)Nc1cc(C)on1 ZINC000028624178 463228422 /nfs/dbraw/zinc/22/84/22/463228422.db2.gz FQSVJRPAANXJFN-LBPRGKRZSA-N 0 3 347.375 2.310 50 5 EEBAHN C[C@H]1CCCCN1CC(=O)N1CCN(c2ccccc2[N+](=O)[O-])CC1 ZINC000012537070 462855229 /nfs/dbraw/zinc/85/52/29/462855229.db2.gz VGZATGXMVPAKAL-HNNXBMFYSA-N 0 3 346.431 2.118 50 5 EEBAHN COc1ccc(CNC[C@H](O)COc2ccc(C)cc2[N+](=O)[O-])cc1 ZINC000000119362 462543086 /nfs/dbraw/zinc/54/30/86/462543086.db2.gz GNPWKXORUUWJHX-HNNXBMFYSA-N 0 3 346.383 2.441 50 5 EEBAHN Cc1ccc([C@H]2CCCN2C[C@@H](O)Cn2cc([N+](=O)[O-])cn2)s1 ZINC000107064352 463557514 /nfs/dbraw/zinc/55/75/14/463557514.db2.gz RMDHBJIHDZTSGC-ZIAGYGMSSA-N 0 3 336.417 2.359 50 5 EEBAHN COc1ccc(Br)cc1[C@H]1NC(=O)CCC1[N+](=O)[O-] ZINC000000088913 277399946 /nfs/dbraw/zinc/39/99/46/277399946.db2.gz GYNLENYWMBGSAY-BXKDBHETSA-N 0 3 329.150 2.054 50 5 EEBAHN COc1ccc(Br)cc1[C@@H]1NC(=O)CCC1[N+](=O)[O-] ZINC000000088911 462541782 /nfs/dbraw/zinc/54/17/82/462541782.db2.gz GYNLENYWMBGSAY-SKDRFNHKSA-N 0 3 329.150 2.054 50 5 EEBAHN COc1ccc(Br)cc1[C@H]1NC(=O)CCC1[N+](=O)[O-] ZINC000000088907 286270472 /nfs/dbraw/zinc/27/04/72/286270472.db2.gz GYNLENYWMBGSAY-JOYOIKCWSA-N 0 3 329.150 2.054 50 5 EEBAHN CCN(CC)[C@H](C)CNS(=O)(=O)c1cc([N+](=O)[O-])cc(C)c1C ZINC000032073149 463363889 /nfs/dbraw/zinc/36/38/89/463363889.db2.gz MRLVDXOUSIECIF-GFCCVEGCSA-N 0 3 343.449 2.220 50 5 EEBAHN CC[C@@H](NCCNc1ccccc1[N+](=O)[O-])C(=O)Nc1cc(C)on1 ZINC000028624177 463228173 /nfs/dbraw/zinc/22/81/73/463228173.db2.gz FQSVJRPAANXJFN-GFCCVEGCSA-N 0 3 347.375 2.310 50 5 EEBAHN O=[N+]([O-])c1ccc(NC[C@H]2CN3CCC[C@H]3CO2)c2ccncc21 ZINC000108071808 463589552 /nfs/dbraw/zinc/58/95/52/463589552.db2.gz JTSOXKWZKAHADI-STQMWFEESA-N 0 3 328.372 2.418 50 5 EEBAHN O=c1cccc2n1C[C@@H]1C[C@H]2CN(Cc2ccc([N+](=O)[O-])cc2)C1 ZINC000019732557 212058765 /nfs/dbraw/zinc/05/87/65/212058765.db2.gz GQXGWBNRGPDMNO-CABCVRRESA-N 0 3 325.368 2.376 50 5 biogenic EEBAHN CCN(CC)[C@H](C)CNc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-] ZINC000032072383 463363685 /nfs/dbraw/zinc/36/36/85/463363685.db2.gz HAJAMZWQELKREO-LLVKDONJSA-N 0 3 329.422 2.141 50 5 EEBAHN O=[N+]([O-])c1ccc(NC[C@@H]2CN3CCC[C@H]3CO2)c2ccncc21 ZINC000108071811 463589721 /nfs/dbraw/zinc/58/97/21/463589721.db2.gz JTSOXKWZKAHADI-QWHCGFSZSA-N 0 3 328.372 2.418 50 5 EEBAHN O=[N+]([O-])c1ccc(N2CCNCC2)cc1NCCOc1ccccc1 ZINC000004687393 462634999 /nfs/dbraw/zinc/63/49/99/462634999.db2.gz CMOZNIKQPGDONT-UHFFFAOYSA-N 0 3 342.399 2.495 50 5 EEBAHN Cc1nonc1OCCNCCNc1ccc(Cl)cc1[N+](=O)[O-] ZINC000005361169 462657489 /nfs/dbraw/zinc/65/74/89/462657489.db2.gz BYUJPIXKKYRUKF-UHFFFAOYSA-N 0 3 341.755 2.020 50 5 EEBAHN CN(C)CCNc1ccc(CO)c2oc3ccc(O)cc3c(=O)c12 ZINC000005486798 462660881 /nfs/dbraw/zinc/66/08/81/462660881.db2.gz BOTXZPXSICDQHE-UHFFFAOYSA-N 0 3 328.368 2.118 50 5 EEBAHN O=C(NCCN1CCCC1)C1CCN(c2ccccc2[N+](=O)[O-])CC1 ZINC000012585578 462857670 /nfs/dbraw/zinc/85/76/70/462857670.db2.gz OSCSMXJBSFJFLB-UHFFFAOYSA-N 0 3 346.431 2.023 50 5 EEBAHN CN(C)C[C@H](NC(=O)COc1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000022696406 212317278 /nfs/dbraw/zinc/31/72/78/212317278.db2.gz LNXDBXBPMBJWRB-KRWDZBQOSA-N 0 3 343.383 2.393 50 5 EEBAHN O=C1CC(N(O)c2ccccc2)C(=O)N1c1ccccc1[N+](=O)[O-] ZINC000005092413 462645355 /nfs/dbraw/zinc/64/53/55/462645355.db2.gz ILQCOAZQNZQVIJ-CQSZACIVSA-N 0 3 327.296 2.123 50 5 EEBAHN CCN(CC)[C@@H](C)CNS(=O)(=O)c1cc([N+](=O)[O-])cc(C)c1C ZINC000032073147 212786315 /nfs/dbraw/zinc/78/63/15/212786315.db2.gz MRLVDXOUSIECIF-LBPRGKRZSA-N 0 3 343.449 2.220 50 5 EEBAHN CN(C)Cc1ccc(CNC(=O)c2ccc(N)c([N+](=O)[O-])c2)cc1 ZINC000023962334 463074594 /nfs/dbraw/zinc/07/45/94/463074594.db2.gz KVFJOATUTBGXCH-UHFFFAOYSA-N 0 3 328.372 2.169 50 5 EEBAHN Cc1nonc1OCCNCCNc1ccc([N+](=O)[O-])cc1Cl ZINC000004538378 210217001 /nfs/dbraw/zinc/21/70/01/210217001.db2.gz NHHGMLMHEKPEIK-UHFFFAOYSA-N 0 3 341.755 2.020 50 5 EEBAHN COC(=O)c1cc([N+](=O)[O-])ccc1N1CCN(C2CCCC2)CC1 ZINC000012552503 462856463 /nfs/dbraw/zinc/85/64/63/462856463.db2.gz IEMTXTCLEKQQSQ-UHFFFAOYSA-N 0 3 333.388 2.446 50 5 EEBAHN CC1(C)CC([N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])CC(C)(C)[NH2+]1 ZINC000000318717 462554575 /nfs/dbraw/zinc/55/45/75/462554575.db2.gz RHMZJJRRRNQICW-UHFFFAOYSA-N 0 3 341.433 2.182 50 5 EEBAHN C[C@@H]1CCCCN1CC(=O)N1CCN(c2ccccc2[N+](=O)[O-])CC1 ZINC000012537069 462855705 /nfs/dbraw/zinc/85/57/05/462855705.db2.gz VGZATGXMVPAKAL-OAHLLOKOSA-N 0 3 346.431 2.118 50 5 EEBAHN COc1cc([N+](=O)[O-])ccc1NC(=S)NCCN1CCCCC1 ZINC000004749075 210268747 /nfs/dbraw/zinc/26/87/47/210268747.db2.gz ZHOAGHVCAJPDJV-UHFFFAOYSA-N 0 3 338.433 2.376 50 5 EEBAHN COc1ccc(CNC[C@@H](O)COc2ccc(C)cc2[N+](=O)[O-])cc1 ZINC000000119359 462543078 /nfs/dbraw/zinc/54/30/78/462543078.db2.gz GNPWKXORUUWJHX-OAHLLOKOSA-N 0 3 346.383 2.441 50 5 EEBAHN O=[N+]([O-])c1ccc(N[C@H]2CCN(Cc3ccccc3)C[C@@H]2CO)nc1 ZINC000107138460 463558504 /nfs/dbraw/zinc/55/85/04/463558504.db2.gz RUVCBHJIHXYGSJ-WBVHZDCISA-N 0 3 342.399 2.285 50 5 EEBAHN C[C@H](CNC(=O)COc1cccc([N+](=O)[O-])c1)N1CCC[C@H](C)C1 ZINC000109049290 463631324 /nfs/dbraw/zinc/63/13/24/463631324.db2.gz UEHVLSZLDABFDD-UONOGXRCSA-N 0 3 335.404 2.210 50 5 EEBAHN O=C1CC(N(O)c2ccccc2)C(=O)N1c1ccccc1[N+](=O)[O-] ZINC000101026423 219114461 /nfs/dbraw/zinc/11/44/61/219114461.db2.gz ILQCOAZQNZQVIJ-AWEZNQCLSA-N 0 3 327.296 2.123 50 5 EEBAHN O=[N+]([O-])c1cc2c(cc1CNCCc1ccc3c(c1)OCO3)OCO2 ZINC000019720743 212058414 /nfs/dbraw/zinc/05/84/14/212058414.db2.gz VYKJKFHHJVXARA-UHFFFAOYSA-N 0 3 344.323 2.385 50 5 EEBAHN COc1ccc(Br)cc1[C@@H]1NC(=O)CCC1[N+](=O)[O-] ZINC000000088904 286270455 /nfs/dbraw/zinc/27/04/55/286270455.db2.gz GYNLENYWMBGSAY-CABZTGNLSA-N 0 3 329.150 2.054 50 5 EEBAHN CN(C)Cc1ccc(N2CCN(c3ccccc3[N+](=O)[O-])CC2)nc1 ZINC000105794068 276811549 /nfs/dbraw/zinc/81/15/49/276811549.db2.gz XZRLSLXYXJUBOG-UHFFFAOYSA-N 0 3 341.415 2.378 50 5 EEBAHN O=c1cc(CNCCN2CCOCC2)c2c(ccc3ccccc32)o1 ZINC000025561258 463129630 /nfs/dbraw/zinc/12/96/30/463129630.db2.gz HLIXBLHYQKCDFW-UHFFFAOYSA-N 0 3 338.407 2.368 50 5 EEBAHN Cc1[nH]ncc1CN(C)CC(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000585136467 468986932 /nfs/dbraw/zinc/98/69/32/468986932.db2.gz HNGZLLRIQWRCML-UHFFFAOYSA-N 0 3 337.767 2.350 50 5 EEBAHN O=C(Nc1ccccc1)c1cc([N+](=O)[O-])ccc1N1CCNCC1 ZINC000004983411 462642242 /nfs/dbraw/zinc/64/22/42/462642242.db2.gz GWUDMNSRUMMKMT-UHFFFAOYSA-N 0 3 326.356 2.257 50 5 EEBAHN CCN1CCN(C2CCN(Cc3ccccc3[N+](=O)[O-])CC2)CC1 ZINC000004744486 201616661 /nfs/dbraw/zinc/61/66/61/201616661.db2.gz SBTMKAMRSWOVAE-UHFFFAOYSA-N 0 3 332.448 2.197 50 5 EEBAHN O=c1ccc(-c2cccc([N+](=O)[O-])c2)nn1CCN1CCCCC1 ZINC000005401053 462658170 /nfs/dbraw/zinc/65/81/70/462658170.db2.gz YUFINOOTYWSYIM-UHFFFAOYSA-N 0 3 328.372 2.304 50 5 EEBAHN NC(=O)c1ccc(CN2C[C@H](O)C[C@H]2C2CCCCC2)c([N+](=O)[O-])c1 ZINC000106800681 463538202 /nfs/dbraw/zinc/53/82/02/463538202.db2.gz HSDDHTXPQRHETP-CVEARBPZSA-N 0 3 347.415 2.209 50 5 EEBAHN COc1cccc(CNC[C@@H](O)COc2cccc([N+](=O)[O-])c2)c1 ZINC000007975978 258053412 /nfs/dbraw/zinc/05/34/12/258053412.db2.gz JOGXGLSGXYEIJF-OAHLLOKOSA-N 0 3 332.356 2.133 50 5 EEBAHN CCN(CC)[C@@H](C)CNc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-] ZINC000032072380 463363938 /nfs/dbraw/zinc/36/39/38/463363938.db2.gz HAJAMZWQELKREO-NSHDSACASA-N 0 3 329.422 2.141 50 5 EEBAHN COC(=O)C1CCN(CCC(=O)Nc2cccc([N+](=O)[O-])c2C)CC1 ZINC000026219678 463155187 /nfs/dbraw/zinc/15/51/87/463155187.db2.gz FIMQUDDBZZFOMZ-UHFFFAOYSA-N 0 3 349.387 2.117 50 5 EEBAHN CCN1CCN(C2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)CC1 ZINC000004744488 210267027 /nfs/dbraw/zinc/26/70/27/210267027.db2.gz MPLNMBPECGBKNB-UHFFFAOYSA-N 0 3 332.448 2.197 50 5 EEBAHN CN(C(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1)C1CCN(C)CC1 ZINC000005569885 462662672 /nfs/dbraw/zinc/66/26/72/462662672.db2.gz HSNWFCBIAOZZSC-UHFFFAOYSA-N 0 3 346.431 2.361 50 5 EEBAHN NC(=O)c1ccc(CN2C[C@@H](O)C[C@H]2C2CCCCC2)c([N+](=O)[O-])c1 ZINC000106800677 463538567 /nfs/dbraw/zinc/53/85/67/463538567.db2.gz HSDDHTXPQRHETP-HOTGVXAUSA-N 0 3 347.415 2.209 50 5 EEBAHN