smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name c1cncc(CN2CCC(N3CCC[C@@H]([NH+]4CCCC4)C3)CC2)c1 ZINC000020907109 202058606 /nfs/dbraw/zinc/05/86/06/202058606.db2.gz BJBXRBZTWOOFEK-HXUWFJFHSA-N 1 3 328.504 2.606 1 0 EFAFHO c1cncc(CN2CCC([N@@H+]3CCC[C@@H](N4CCCC4)C3)CC2)c1 ZINC000020907109 202058607 /nfs/dbraw/zinc/05/86/07/202058607.db2.gz BJBXRBZTWOOFEK-HXUWFJFHSA-N 1 3 328.504 2.606 1 0 EFAFHO c1cncc(CN2CCC([N@H+]3CCC[C@@H](N4CCCC4)C3)CC2)c1 ZINC000020907109 202058610 /nfs/dbraw/zinc/05/86/10/202058610.db2.gz BJBXRBZTWOOFEK-HXUWFJFHSA-N 1 3 328.504 2.606 1 0 EFAFHO Nc1cccc(CN(CCCC[NH3+])[C@@H]2CCCc3cccnc32)n1 ZINC000066074552 215006361 /nfs/dbraw/zinc/00/63/61/215006361.db2.gz CNYCEOXPILIJJN-QGZVFWFLSA-N 1 3 325.460 2.677 1 0 EFAFHO CCC(=O)N(CCCC[NH3+])C1CCN(CCc2ccccc2)CC1 ZINC000066111883 215014281 /nfs/dbraw/zinc/01/42/81/215014281.db2.gz RDDVVQYUPOJIGO-UHFFFAOYSA-N 1 3 331.504 2.671 1 0 EFAFHO CC(C)[NH+]1CCC2(C[C@H]2C(=O)N2CCN(C3CCCCC3)CC2)CC1 ZINC000103244116 204069370 /nfs/dbraw/zinc/06/93/70/204069370.db2.gz DQRBPCUQZWNCKA-IBGZPJMESA-N 1 3 347.547 2.974 1 0 EFAFHO COc1ccc(C[C@@H]2CC[C@H](CN(C)C3CC[NH+](C)CC3)O2)cc1 ZINC000067774011 215209720 /nfs/dbraw/zinc/20/97/20/215209720.db2.gz PRDQTRGGCWVGMF-VQTJNVASSA-N 1 3 332.488 2.811 1 0 EFAFHO [NH3+]CCNCCCNC(=O)c1cc(-c2ccccc2)nc2ccccc21 ZINC000019367581 212022219 /nfs/dbraw/zinc/02/22/19/212022219.db2.gz JSUUQGMIVHBXLZ-UHFFFAOYSA-N 1 3 348.450 2.570 1 0 EFAFHO Cc1nc(C2CC[NH2+]CC2)cc(N2CCC[C@@]3(CCCN(C)C3)C2)n1 ZINC000039485873 293253564 /nfs/dbraw/zinc/25/35/64/293253564.db2.gz VGXGMFLSNGSNKY-HXUWFJFHSA-N 1 3 343.519 2.564 1 0 EFAFHO c1cncc(CN2CCC(N3CCC[C@H]([NH+]4CCCC4)C3)CC2)c1 ZINC000020907111 202058986 /nfs/dbraw/zinc/05/89/86/202058986.db2.gz BJBXRBZTWOOFEK-FQEVSTJZSA-N 1 3 328.504 2.606 1 0 EFAFHO c1cncc(CN2CCC([N@@H+]3CCC[C@H](N4CCCC4)C3)CC2)c1 ZINC000020907111 202058988 /nfs/dbraw/zinc/05/89/88/202058988.db2.gz BJBXRBZTWOOFEK-FQEVSTJZSA-N 1 3 328.504 2.606 1 0 EFAFHO c1cncc(CN2CCC([N@H+]3CCC[C@H](N4CCCC4)C3)CC2)c1 ZINC000020907111 202058990 /nfs/dbraw/zinc/05/89/90/202058990.db2.gz BJBXRBZTWOOFEK-FQEVSTJZSA-N 1 3 328.504 2.606 1 0 EFAFHO CN(Cc1cccs1)[C@@H]1c2ccccc2C2(CC[NH2+]CC2)[C@H]1O ZINC000023231876 212361844 /nfs/dbraw/zinc/36/18/44/212361844.db2.gz NLUAYWCIQXGJFC-MSOLQXFVSA-N 1 3 328.481 2.917 1 0 EFAFHO CC(C)[NH+]1CCC2(C[C@@H]2C(=O)N2CCN(C3CCCCC3)CC2)CC1 ZINC000103244114 219274094 /nfs/dbraw/zinc/27/40/94/219274094.db2.gz DQRBPCUQZWNCKA-LJQANCHMSA-N 1 3 347.547 2.974 1 0 EFAFHO CC(C)C[C@@H](N)C(=O)N1CC2(CC[NH2+]CC2)c2cc(Cl)ccc21 ZINC000299843218 257655504 /nfs/dbraw/zinc/65/55/04/257655504.db2.gz OLSKMQFBFJJURO-OAHLLOKOSA-N 1 3 335.879 2.681 1 0 EFAFHO N=C1NC(=[NH2+])N(Cc2ccc(Cl)c(Cl)c2)C2(CCCC2)N1 ZINC000072105918 216009335 /nfs/dbraw/zinc/00/93/35/216009335.db2.gz VTULDOSKVPBPCL-UHFFFAOYSA-N 1 3 326.231 2.709 1 0 EFAFHO N=C1NC(=[NH2+])NC2(CCCC2)N1Cc1ccc(Cl)c(Cl)c1 ZINC000072105918 216009336 /nfs/dbraw/zinc/00/93/36/216009336.db2.gz VTULDOSKVPBPCL-UHFFFAOYSA-N 1 3 326.231 2.709 1 0 EFAFHO O=[N+]([O-])OCC[NH2+]CCCNc1c2ccccc2nc2c1CCCC2 ZINC000029136025 202182330 /nfs/dbraw/zinc/18/23/30/202182330.db2.gz YECKWNRTEHRPOA-UHFFFAOYSA-N 1 3 344.415 2.714 1 0 EFAFHO CC1(C)NC(=N)NC(=[NH2+])N1c1cccc(COC2CCCCC2)c1 ZINC000029217569 581092235 /nfs/dbraw/zinc/09/22/35/581092235.db2.gz VBTPIRBEIMLOSF-UHFFFAOYSA-N 1 3 329.448 2.721 1 0 EFAFHO COc1cc2c(cc1OCC[C@@H]1CCC[N@@H+]1C)NC(=N)C21CCC1 ZINC000103244989 219274536 /nfs/dbraw/zinc/27/45/36/219274536.db2.gz HCOVVBMASKCSBY-ZDUSSCGKSA-N 1 3 329.444 2.982 1 0 EFAFHO COc1cc2c(cc1OCC[C@@H]1CCC[N@H+]1C)NC(=N)C21CCC1 ZINC000103244989 219274538 /nfs/dbraw/zinc/27/45/38/219274538.db2.gz HCOVVBMASKCSBY-ZDUSSCGKSA-N 1 3 329.444 2.982 1 0 EFAFHO COc1cc2c(cc1OCC[C@H]1CCC[N@@H+]1C)NC(=N)C21CCC1 ZINC000103244986 219274778 /nfs/dbraw/zinc/27/47/78/219274778.db2.gz HCOVVBMASKCSBY-CYBMUJFWSA-N 1 3 329.444 2.982 1 0 EFAFHO COc1cc2c(cc1OCC[C@H]1CCC[N@H+]1C)NC(=N)C21CCC1 ZINC000103244986 219274781 /nfs/dbraw/zinc/27/47/81/219274781.db2.gz HCOVVBMASKCSBY-CYBMUJFWSA-N 1 3 329.444 2.982 1 0 EFAFHO Cc1nc(C2CC[NH2+]CC2)cc(N2CCC[C@]3(CCCN(C)C3)C2)n1 ZINC000039485872 293253548 /nfs/dbraw/zinc/25/35/48/293253548.db2.gz VGXGMFLSNGSNKY-FQEVSTJZSA-N 1 3 343.519 2.564 1 0 EFAFHO c1c2ccc(C3=NCCN3)cc2oc1-c1ccc(C2=[NH+]CCN2)cc1 ZINC000040835135 213391646 /nfs/dbraw/zinc/39/16/46/213391646.db2.gz HSDZAZKLHUEPGE-UHFFFAOYSA-N 1 3 330.391 2.799 1 0 EFAFHO CC(C)[NH+]1CCC(N2CCN(C3CCCCC3)C[C@H]2CCO)CC1 ZINC000104378007 219382762 /nfs/dbraw/zinc/38/27/62/219382762.db2.gz NWHJRLDXIKYBPI-HXUWFJFHSA-N 1 3 337.552 2.561 3 0 EFAFHO CC(C)[NH+]1CCC(N2CCN(C3CCCCC3)C[C@@H]2CCO)CC1 ZINC000020775051 212170292 /nfs/dbraw/zinc/17/02/92/212170292.db2.gz NWHJRLDXIKYBPI-FQEVSTJZSA-N 1 3 337.552 2.561 3 0 EFAFHO O=[N+]([O-])OCCC[NH2+]CCNc1c2ccccc2nc2c1CCCC2 ZINC000040848647 213392793 /nfs/dbraw/zinc/39/27/93/213392793.db2.gz UUEALOFRAQKSLG-UHFFFAOYSA-N 1 3 344.415 2.714 1 0 EFAFHO