smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[N@@H+]1CCO[C@]2(CCCN(C(=O)c3cccc([N+](=O)[O-])c3)C2)C1 ZINC000096268608 407257855 /nfs/dbraw/zinc/25/78/55/407257855.db2.gz SWIMXTVHMVYXKE-MRXNPFEDSA-N 1 1 319.361 1.532 40 5 DDBBMO C[N@H+]1CCO[C@]2(CCCN(C(=O)c3cccc([N+](=O)[O-])c3)C2)C1 ZINC000096268608 407257858 /nfs/dbraw/zinc/25/78/58/407257858.db2.gz SWIMXTVHMVYXKE-MRXNPFEDSA-N 1 1 319.361 1.532 40 5 DDBBMO O=[N+]([O-])c1ccc(-n2nnnc2C[NH2+]Cc2ccccc2)cc1 ZINC000004129634 181077494 /nfs/dbraw/zinc/07/74/94/181077494.db2.gz YMOUZVHRGYODEP-UHFFFAOYSA-N 1 1 310.317 1.860 40 5 DDBBMO Cc1nn(CCC(=O)N2CC[N@H+]3CCC[C@H]3C2)c(C)c1[N+](=O)[O-] ZINC000002775130 406698700 /nfs/dbraw/zinc/69/87/00/406698700.db2.gz MTGFMMPQSGWMJZ-ZDUSSCGKSA-N 1 1 321.381 1.105 40 5 DDBBMO O=c1oc2ccccc2c(N2CC[N@H+]3CCC[C@H]3C2)c1[N+](=O)[O-] ZINC000245380413 275044466 /nfs/dbraw/zinc/04/44/66/275044466.db2.gz YJHHLAQOEDTDTM-NSHDSACASA-N 1 1 315.329 1.986 40 5 DDBBMO O=[N+]([O-])c1cccc(-c2n[nH]c(CC[NH+]3CCOCC3)n2)c1 ZINC000062719527 184250420 /nfs/dbraw/zinc/25/04/20/184250420.db2.gz IOCPHRYEGIUDIS-UHFFFAOYSA-N 1 1 303.322 1.255 40 5 DDBBMO Cc1cc(C(=O)NCCC[NH+]2CCN(C)CC2)ccc1[N+](=O)[O-] ZINC000022913935 182340246 /nfs/dbraw/zinc/34/02/46/182340246.db2.gz OJVJRFFYJQNVPB-UHFFFAOYSA-N 1 1 320.393 1.271 40 5 DDBBMO CC[NH+](CC)CNC(=O)c1cc([N+](=O)[O-])c(N(C)C)cc1OC ZINC000005261320 181223596 /nfs/dbraw/zinc/22/35/96/181223596.db2.gz XTEHPCIZJKYMRG-UHFFFAOYSA-N 1 1 324.381 1.699 40 5 DDBBMO CCc1cc(C(=O)N2CC[NH+](CC)CC2)c(OC)c([N+](=O)[O-])c1 ZINC000072206677 191077284 /nfs/dbraw/zinc/07/72/84/191077284.db2.gz RIPJMVFHGWVXFU-UHFFFAOYSA-N 1 1 321.377 1.944 40 5 DDBBMO C[C@@H]1C[NH+](C[C@@H](O)COc2ccc([N+](=O)[O-])cc2)C[C@@H](C)O1 ZINC000026781529 406906037 /nfs/dbraw/zinc/90/60/37/406906037.db2.gz SUTKLJLHGLPXCR-YRGRVCCFSA-N 1 1 310.350 1.444 40 5 DDBBMO Cc1nn(CCC(=O)N2CC[N@H+]3CCC[C@@H]3C2)c(C)c1[N+](=O)[O-] ZINC000002775131 406698184 /nfs/dbraw/zinc/69/81/84/406698184.db2.gz MTGFMMPQSGWMJZ-CYBMUJFWSA-N 1 1 321.381 1.105 40 5 DDBBMO C[C@H]1C[NH+](C[C@H](O)COc2ccccc2[N+](=O)[O-])C[C@H](C)O1 ZINC000075260121 406928966 /nfs/dbraw/zinc/92/89/66/406928966.db2.gz HJJYEFNLTSOMAR-AVGNSLFASA-N 1 1 310.350 1.444 40 5 DDBBMO CCOC(=O)N1CCN(C(=[NH2+])Nc2ncccc2[N+](=O)[O-])CC1 ZINC000225244415 490700769 /nfs/dbraw/zinc/70/07/69/490700769.db2.gz NILVMEABDCMWDW-UHFFFAOYSA-N 1 1 322.325 1.111 40 5 DDBBMO COc1ccc([N+](=O)[O-])cc1OCCC[NH+]1CCN(C)CC1 ZINC000066352019 407249207 /nfs/dbraw/zinc/24/92/07/407249207.db2.gz GIODEEXALCHTQP-UHFFFAOYSA-N 1 1 309.366 1.620 40 5 DDBBMO CC[NH+]1CCN(C(=O)c2cc(C)cc([N+](=O)[O-])c2OC)CC1 ZINC000072206679 191077487 /nfs/dbraw/zinc/07/74/87/191077487.db2.gz YREFZLLTLFRDKM-UHFFFAOYSA-N 1 1 307.350 1.690 40 5 DDBBMO Cc1ccc(C(=O)NCCC[NH+]2CCN(C)CC2)cc1[N+](=O)[O-] ZINC000022913923 182340347 /nfs/dbraw/zinc/34/03/47/182340347.db2.gz FPUFZGQWMLTDMI-UHFFFAOYSA-N 1 1 320.393 1.271 40 5 DDBBMO Nc1[nH+]c(N)c(C(=O)N2CCCC2)c2ccc([N+](=O)[O-])cc12 ZINC000224841349 407577878 /nfs/dbraw/zinc/57/78/78/407577878.db2.gz YCCWZWDBDSRZEY-UHFFFAOYSA-N 1 1 301.306 1.543 40 5 DDBBMO O=c1oc2ccccc2c(N2CC[N@H+]3CCC[C@@H]3C2)c1[N+](=O)[O-] ZINC000004902846 406730278 /nfs/dbraw/zinc/73/02/78/406730278.db2.gz YJHHLAQOEDTDTM-LLVKDONJSA-N 1 1 315.329 1.986 40 5 DDBBMO C[C@@H]1C[NH+](C[C@H](O)COc2ccc([N+](=O)[O-])cc2)C[C@@H](C)O1 ZINC000026781533 406905891 /nfs/dbraw/zinc/90/58/91/406905891.db2.gz SUTKLJLHGLPXCR-BZPMIXESSA-N 1 1 310.350 1.444 40 5 DDBBMO C[NH+]1CCN(c2c([N+](=O)[O-])cc([N+](=O)[O-])c3cccnc32)CC1 ZINC000004428020 273899089 /nfs/dbraw/zinc/89/90/89/273899089.db2.gz BRYIYCGPBYXLCO-UHFFFAOYSA-N 1 1 317.305 1.803 40 5 DDBBMO CCc1nc(N)nc(N)c1-c1ccc(NCC[NH3+])c([N+](=O)[O-])c1 ZINC000026501194 406904895 /nfs/dbraw/zinc/90/48/95/406904895.db2.gz XYSUDZRZSXTBRQ-UHFFFAOYSA-N 1 1 317.353 1.149 40 5 DDBBMO CC(=O)Nc1cc(N2CC[NH+](C)CC2)c([N+](=O)[O-])cc1Cl ZINC000045891648 273493685 /nfs/dbraw/zinc/49/36/85/273493685.db2.gz LATXOZHGPVRVNI-UHFFFAOYSA-N 1 1 312.757 1.958 40 5 DDBBMO C[C@H]1C[NH+](C[C@H](O)COc2ccc([N+](=O)[O-])cc2)C[C@H](C)O1 ZINC000035031572 406966869 /nfs/dbraw/zinc/96/68/69/406966869.db2.gz SUTKLJLHGLPXCR-OBJOEFQTSA-N 1 1 310.350 1.444 40 5 DDBBMO O=[N+]([O-])c1ccc(-c2n[nH]c(CC[NH+]3CCOCC3)n2)cc1 ZINC000062719530 184250993 /nfs/dbraw/zinc/25/09/93/184250993.db2.gz AWQZBYHAJXDXRD-UHFFFAOYSA-N 1 1 303.322 1.255 40 5 DDBBMO C[C@@H]1C[N@@H+](C[C@@H](O)COc2ccc([N+](=O)[O-])cc2)C[C@H](C)O1 ZINC000026781531 406905871 /nfs/dbraw/zinc/90/58/71/406905871.db2.gz SUTKLJLHGLPXCR-MBNYWOFBSA-N 1 1 310.350 1.444 40 5 DDBBMO C[C@@H]1C[N@H+](C[C@@H](O)COc2ccc([N+](=O)[O-])cc2)C[C@H](C)O1 ZINC000026781531 406905875 /nfs/dbraw/zinc/90/58/75/406905875.db2.gz SUTKLJLHGLPXCR-MBNYWOFBSA-N 1 1 310.350 1.444 40 5 DDBBMO C[C@@H]1C[N@@H+](C[C@H](O)COc2ccc([N+](=O)[O-])cc2)C[C@H](C)O1 ZINC000026781535 406906123 /nfs/dbraw/zinc/90/61/23/406906123.db2.gz SUTKLJLHGLPXCR-SCRDCRAPSA-N 1 1 310.350 1.444 40 5 DDBBMO C[C@@H]1C[N@H+](C[C@H](O)COc2ccc([N+](=O)[O-])cc2)C[C@H](C)O1 ZINC000026781535 406906126 /nfs/dbraw/zinc/90/61/26/406906126.db2.gz SUTKLJLHGLPXCR-SCRDCRAPSA-N 1 1 310.350 1.444 40 5 DDBBMO CC[NH+]1CCN(c2c(OC)cc([N+](=O)[O-])cc2[N+](=O)[O-])CC1 ZINC000045886657 407050882 /nfs/dbraw/zinc/05/08/82/407050882.db2.gz VIXGASRMBPKJQT-UHFFFAOYSA-N 1 1 310.310 1.654 40 5 DDBBMO C[N@@H+]1CCO[C@@]2(CCCN(C(=O)c3cccc([N+](=O)[O-])c3)C2)C1 ZINC000096268609 407258247 /nfs/dbraw/zinc/25/82/47/407258247.db2.gz SWIMXTVHMVYXKE-INIZCTEOSA-N 1 1 319.361 1.532 40 5 DDBBMO C[N@H+]1CCO[C@@]2(CCCN(C(=O)c3cccc([N+](=O)[O-])c3)C2)C1 ZINC000096268609 407258248 /nfs/dbraw/zinc/25/82/48/407258248.db2.gz SWIMXTVHMVYXKE-INIZCTEOSA-N 1 1 319.361 1.532 40 5 DDBBMO