smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=[N+]([O-])c1cnc(N2CCC[C@@H]3C[N@@H+](Cc4ccccc4)C[C@@H]32)nc1C1C[NH2+]C1 ZINC001164623402 719114207 /nfs/dbraw/zinc/11/42/07/719114207.db2.gz CVQFUVBWVPAERJ-APWZRJJASA-N 2 1 394.479 2.172 20 5 GEBDMP COC(=O)[C@]12C[C@H]([NH3+])C[C@H]1C[N@H+](Cc1ccc(Br)c([N+](=O)[O-])c1)C2 ZINC000903492602 654241209 /nfs/dbraw/zinc/24/12/09/654241209.db2.gz GZKCSSXKLWXRCP-OZVIIMIRSA-N 2 1 398.257 2.070 20 5 GEBDMP COC(=O)[C@]12C[C@H]([NH3+])C[C@H]1C[N@@H+](Cc1ccc(Br)c([N+](=O)[O-])c1)C2 ZINC000903492602 654241213 /nfs/dbraw/zinc/24/12/13/654241213.db2.gz GZKCSSXKLWXRCP-OZVIIMIRSA-N 2 1 398.257 2.070 20 5 GEBDMP Cc1nc(Cl)nc(-n2nc(C[N@@H+](C)C(C)C)c3c2C[NH2+]CC3)c1[N+](=O)[O-] ZINC001164683121 719602412 /nfs/dbraw/zinc/60/24/12/719602412.db2.gz HNDJIKDPTPAOOP-UHFFFAOYSA-N 2 1 379.852 2.018 20 5 GEBDMP Cc1nc(Cl)nc(-n2nc(C[N@H+](C)C(C)C)c3c2C[NH2+]CC3)c1[N+](=O)[O-] ZINC001164683121 719602419 /nfs/dbraw/zinc/60/24/19/719602419.db2.gz HNDJIKDPTPAOOP-UHFFFAOYSA-N 2 1 379.852 2.018 20 5 GEBDMP COC(=O)[C@]12C[C@H]([NH3+])C[C@H]1C[N@@H+](Cc1c(Br)cccc1[N+](=O)[O-])C2 ZINC000903978487 654293992 /nfs/dbraw/zinc/29/39/92/654293992.db2.gz HBTMYGRZAXTRQA-USBNGQNGSA-N 2 1 398.257 2.070 20 5 GEBDMP CC(C)[N@H+](C)Cc1nn(-c2ncnc3cccc([N+](=O)[O-])c32)c2c1CC[NH2+]C2 ZINC001164679565 719650447 /nfs/dbraw/zinc/65/04/47/719650447.db2.gz GZRQAYWBBOSCKQ-UHFFFAOYSA-N 2 1 381.440 2.210 20 5 GEBDMP CC(C)[N@@H+](C)Cc1nn(-c2ncnc3cccc([N+](=O)[O-])c32)c2c1CC[NH2+]C2 ZINC001164679565 719650457 /nfs/dbraw/zinc/65/04/57/719650457.db2.gz GZRQAYWBBOSCKQ-UHFFFAOYSA-N 2 1 381.440 2.210 20 5 GEBDMP CC(C)[N@H+](C)Cc1nn(-c2cnc3cc([N+](=O)[O-])ccc3n2)c2c1CC[NH2+]C2 ZINC001164685286 719610059 /nfs/dbraw/zinc/61/00/59/719610059.db2.gz UQVXRHWLBNCFJV-UHFFFAOYSA-N 2 1 381.440 2.210 20 5 GEBDMP CC(C)[N@@H+](C)Cc1nn(-c2cnc3cc([N+](=O)[O-])ccc3n2)c2c1CC[NH2+]C2 ZINC001164685286 719610067 /nfs/dbraw/zinc/61/00/67/719610067.db2.gz UQVXRHWLBNCFJV-UHFFFAOYSA-N 2 1 381.440 2.210 20 5 GEBDMP O=[N+]([O-])c1cnc(N2CCC[C@@H]3C[N@@H+](Cc4ccccc4)C[C@H]32)nc1C1C[NH2+]C1 ZINC001164623406 719113780 /nfs/dbraw/zinc/11/37/80/719113780.db2.gz CVQFUVBWVPAERJ-VQIMIIECSA-N 2 1 394.479 2.172 20 5 GEBDMP Cc1nc(Cl)c([N+](=O)[O-])c(-n2nc(C[N@@H+](C)C(C)C)c3c2C[NH2+]CC3)n1 ZINC001164682898 719609311 /nfs/dbraw/zinc/60/93/11/719609311.db2.gz GHUMAJVXVHAFIQ-UHFFFAOYSA-N 2 1 379.852 2.018 20 5 GEBDMP Cc1nc(Cl)c([N+](=O)[O-])c(-n2nc(C[N@H+](C)C(C)C)c3c2C[NH2+]CC3)n1 ZINC001164682898 719609319 /nfs/dbraw/zinc/60/93/19/719609319.db2.gz GHUMAJVXVHAFIQ-UHFFFAOYSA-N 2 1 379.852 2.018 20 5 GEBDMP C[C@H](C[NH2+]Cc1cc(I)cc([N+](=O)[O-])c1)C[NH+](C)C ZINC000491599579 650787690 /nfs/dbraw/zinc/78/76/90/650787690.db2.gz SHAPQFSCOZDQOC-SNVBAGLBSA-N 2 1 377.226 2.487 20 5 GEBDMP C[N@@H+](Cc1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1)C[C@@H](O)C[NH3+] ZINC000415063830 532837163 /nfs/dbraw/zinc/83/71/63/532837163.db2.gz BCOQSZKMXLUYPF-NSHDSACASA-N 2 1 384.230 2.369 20 5 GEBDMP C[N@H+](Cc1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1)C[C@@H](O)C[NH3+] ZINC000415063830 532837165 /nfs/dbraw/zinc/83/71/65/532837165.db2.gz BCOQSZKMXLUYPF-NSHDSACASA-N 2 1 384.230 2.369 20 5 GEBDMP COC(=O)[C@]12C[C@H]([NH3+])C[C@H]1C[N@@H+](Cc1cc([N+](=O)[O-])ccc1Br)C2 ZINC000923429221 654452228 /nfs/dbraw/zinc/45/22/28/654452228.db2.gz ROFGDTQSXKPXEL-OZVIIMIRSA-N 2 1 398.257 2.070 20 5 GEBDMP CC(C)[N@H+](C)Cc1nn(-c2ncnc3cc([N+](=O)[O-])ccc32)c2c1CC[NH2+]C2 ZINC001164684880 719618707 /nfs/dbraw/zinc/61/87/07/719618707.db2.gz YNXBQKYHOWHZLC-UHFFFAOYSA-N 2 1 381.440 2.210 20 5 GEBDMP CC(C)[N@@H+](C)Cc1nn(-c2ncnc3cc([N+](=O)[O-])ccc32)c2c1CC[NH2+]C2 ZINC001164684880 719618712 /nfs/dbraw/zinc/61/87/12/719618712.db2.gz YNXBQKYHOWHZLC-UHFFFAOYSA-N 2 1 381.440 2.210 20 5 GEBDMP CC(C)Oc1nc(-n2nc(C[N@H+](C)C(C)C)c3c2C[NH2+]CC3)ccc1[N+](=O)[O-] ZINC001164679741 719642985 /nfs/dbraw/zinc/64/29/85/719642985.db2.gz LGDDVCOJYLQMJS-UHFFFAOYSA-N 2 1 388.472 2.449 20 5 GEBDMP CC(C)Oc1nc(-n2nc(C[N@@H+](C)C(C)C)c3c2C[NH2+]CC3)ccc1[N+](=O)[O-] ZINC001164679741 719643008 /nfs/dbraw/zinc/64/30/08/719643008.db2.gz LGDDVCOJYLQMJS-UHFFFAOYSA-N 2 1 388.472 2.449 20 5 GEBDMP O=[N+]([O-])c1cnc(N2CCC[C@H]3C[N@@H+](Cc4ccccc4)C[C@H]32)nc1C1C[NH2+]C1 ZINC001164623404 719114837 /nfs/dbraw/zinc/11/48/37/719114837.db2.gz CVQFUVBWVPAERJ-QFBILLFUSA-N 2 1 394.479 2.172 20 5 GEBDMP C[N@@H+](CCCN1CC[NH+](C)CC1)Cc1ccc(Br)c([N+](=O)[O-])c1 ZINC000278532962 532384172 /nfs/dbraw/zinc/38/41/72/532384172.db2.gz FJDXRMDWTPKVTH-UHFFFAOYSA-N 2 1 385.306 2.427 20 5 GEBDMP Cn1c[nH+]cc1CC[NH2+]Cc1cc(I)cc([N+](=O)[O-])c1 ZINC000598917677 652840008 /nfs/dbraw/zinc/84/00/08/652840008.db2.gz GFHCEINFMTVDSO-UHFFFAOYSA-N 2 1 386.193 2.265 20 5 GEBDMP CC(C)[N@H+](C)Cc1nn(-c2cnc3ccc([N+](=O)[O-])cc3n2)c2c1CC[NH2+]C2 ZINC001164686217 719606814 /nfs/dbraw/zinc/60/68/14/719606814.db2.gz ZKGQEDIWLSLPDS-UHFFFAOYSA-N 2 1 381.440 2.210 20 5 GEBDMP CC(C)[N@@H+](C)Cc1nn(-c2cnc3ccc([N+](=O)[O-])cc3n2)c2c1CC[NH2+]C2 ZINC001164686217 719606832 /nfs/dbraw/zinc/60/68/32/719606832.db2.gz ZKGQEDIWLSLPDS-UHFFFAOYSA-N 2 1 381.440 2.210 20 5 GEBDMP Cc1[nH+]ccn1CC[NH2+]Cc1cc(I)cc([N+](=O)[O-])c1 ZINC000290061439 532871741 /nfs/dbraw/zinc/87/17/41/532871741.db2.gz XVAGEGJDOHFNAT-UHFFFAOYSA-N 2 1 386.193 2.494 20 5 GEBDMP O=[N+]([O-])c1cnc(N2CCC[C@H]3C[N@@H+](Cc4ccccc4)C[C@@H]32)nc1C1C[NH2+]C1 ZINC001164623403 719114580 /nfs/dbraw/zinc/11/45/80/719114580.db2.gz CVQFUVBWVPAERJ-LPHOPBHVSA-N 2 1 394.479 2.172 20 5 GEBDMP C[C@@H](C[NH2+]Cc1cc(I)cc([N+](=O)[O-])c1)C[NH+](C)C ZINC000491599578 650787672 /nfs/dbraw/zinc/78/76/72/650787672.db2.gz SHAPQFSCOZDQOC-JTQLQIEISA-N 2 1 377.226 2.487 20 5 GEBDMP CC(C)[N@H+](C)Cc1nn(-c2ncnc3ccc([N+](=O)[O-])cc32)c2c1CC[NH2+]C2 ZINC001164683167 719618402 /nfs/dbraw/zinc/61/84/02/719618402.db2.gz RDCNGQYEQCCDKF-UHFFFAOYSA-N 2 1 381.440 2.210 20 5 GEBDMP CC(C)[N@@H+](C)Cc1nn(-c2ncnc3ccc([N+](=O)[O-])cc32)c2c1CC[NH2+]C2 ZINC001164683167 719618405 /nfs/dbraw/zinc/61/84/05/719618405.db2.gz RDCNGQYEQCCDKF-UHFFFAOYSA-N 2 1 381.440 2.210 20 5 GEBDMP C[N@@H+](Cc1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1)C[C@H](O)C[NH3+] ZINC000415063829 532837237 /nfs/dbraw/zinc/83/72/37/532837237.db2.gz BCOQSZKMXLUYPF-LLVKDONJSA-N 2 1 384.230 2.369 20 5 GEBDMP C[N@H+](Cc1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1)C[C@H](O)C[NH3+] ZINC000415063829 532837240 /nfs/dbraw/zinc/83/72/40/532837240.db2.gz BCOQSZKMXLUYPF-LLVKDONJSA-N 2 1 384.230 2.369 20 5 GEBDMP