smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(Cc1ccccc1)Sc1nc2ccc([N+](=O)[O-])cc2[n-]1 ZINC000006694647 181371108 /nfs/dbraw/zinc/37/11/08/181371108.db2.gz QOXOPNNGAFIKNR-UHFFFAOYSA-N -1 3 313.338 3.333 40 5 DGBBHM O=C(Cc1ccccc1)Sc1nc2cc([N+](=O)[O-])ccc2[n-]1 ZINC000006694647 181371110 /nfs/dbraw/zinc/37/11/10/181371110.db2.gz QOXOPNNGAFIKNR-UHFFFAOYSA-N -1 3 313.338 3.333 40 5 DGBBHM CC(C)(C)C(=O)NC(=S)[N-]c1ccc(Cl)cc1[N+](=O)[O-] ZINC000008556018 431402257 /nfs/dbraw/zinc/40/22/57/431402257.db2.gz RQEOCWIWZTXSEM-UHFFFAOYSA-N -1 3 315.782 3.107 40 5 DGBBHM O=C1Nc2ccc([N+](=O)[O-])cc2[C@H]1c1cc(Cl)ccc1[O-] ZINC000100215779 296400113 /nfs/dbraw/zinc/40/01/13/296400113.db2.gz HIWWLYCHQBQLNU-ZDUSSCGKSA-N -1 3 304.689 3.038 40 5 DGBBHM O=C1[N-]C(=O)C(=CC(Cl)=Cc2ccc([N+](=O)[O-])cc2)S1 ZINC000018153829 284856586 /nfs/dbraw/zinc/85/65/86/284856586.db2.gz TUIXGJXLGKYLFD-UQZKWGPRSA-N -1 3 310.718 3.041 40 5 DGBBHM CCCSc1nnc([N-]C(=O)c2ccc([N+](=O)[O-])cc2)s1 ZINC000007321758 431342307 /nfs/dbraw/zinc/34/23/07/431342307.db2.gz ZKHVTXQAVUGRSE-UHFFFAOYSA-N -1 3 324.387 3.201 40 5 DGBBHM O=C(Cc1ccccc1[N+](=O)[O-])Nc1cc(Cl)ccc1[O-] ZINC000008051519 431376598 /nfs/dbraw/zinc/37/65/98/431376598.db2.gz SLZOWLVCFCTBOT-UHFFFAOYSA-N -1 3 306.705 3.135 40 5 DGBBHM O=[N+]([O-])c1ccc(Sc2nnc(C(F)F)[n-]2)c(Cl)c1 ZINC000216903352 432652730 /nfs/dbraw/zinc/65/27/30/432652730.db2.gz HAPNWTZQEZYDEF-UHFFFAOYSA-N -1 3 306.681 3.455 40 5 DGBBHM O=[N+]([O-])c1ccc(Sc2nc(C(F)F)n[n-]2)c(Cl)c1 ZINC000216903352 432652732 /nfs/dbraw/zinc/65/27/32/432652732.db2.gz HAPNWTZQEZYDEF-UHFFFAOYSA-N -1 3 306.681 3.455 40 5 DGBBHM O=[N+]([O-])c1ccc(Sc2n[n-]c(C(F)F)n2)c(Cl)c1 ZINC000216903352 432652737 /nfs/dbraw/zinc/65/27/37/432652737.db2.gz HAPNWTZQEZYDEF-UHFFFAOYSA-N -1 3 306.681 3.455 40 5 DGBBHM O=[N+]([O-])c1cc(Cl)ccc1Sc1nnc(C(F)F)[n-]1 ZINC000216903835 432652984 /nfs/dbraw/zinc/65/29/84/432652984.db2.gz JGUZFCOUJPDYJZ-UHFFFAOYSA-N -1 3 306.681 3.455 40 5 DGBBHM O=[N+]([O-])c1cc(Cl)ccc1Sc1nc(C(F)F)n[n-]1 ZINC000216903835 432652987 /nfs/dbraw/zinc/65/29/87/432652987.db2.gz JGUZFCOUJPDYJZ-UHFFFAOYSA-N -1 3 306.681 3.455 40 5 DGBBHM CCOc1cc([N-]C(=O)c2ccco2)c([N+](=O)[O-])cc1OCC ZINC000005905998 181295263 /nfs/dbraw/zinc/29/52/63/181295263.db2.gz LVLBVKKKISKQQJ-UHFFFAOYSA-N -1 3 320.301 3.238 40 5 DGBBHM CC(C)(C)CC(C)(C)[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000000328371 431166782 /nfs/dbraw/zinc/16/67/82/431166782.db2.gz YUHMAFHXSRDRMX-UHFFFAOYSA-N -1 3 314.407 3.088 40 5 DGBBHM Cc1cc([N+](=O)[O-])ccc1Sc1nnc(C(F)(F)F)[n-]1 ZINC000078406575 431667730 /nfs/dbraw/zinc/66/77/30/431667730.db2.gz SXGRBQFCTVRJIA-UHFFFAOYSA-N -1 3 304.253 3.191 40 5 DGBBHM Cc1cc([N+](=O)[O-])ccc1Sc1nc(C(F)(F)F)n[n-]1 ZINC000078406575 431667732 /nfs/dbraw/zinc/66/77/32/431667732.db2.gz SXGRBQFCTVRJIA-UHFFFAOYSA-N -1 3 304.253 3.191 40 5 DGBBHM O=[N+]([O-])c1cccc(Cl)c1Sc1nnc(C(F)F)[n-]1 ZINC000216905075 432652074 /nfs/dbraw/zinc/65/20/74/432652074.db2.gz DGMKKNZYSBQNQS-UHFFFAOYSA-N -1 3 306.681 3.455 40 5 DGBBHM O=[N+]([O-])c1cccc(Cl)c1Sc1nc(C(F)F)n[n-]1 ZINC000216905075 432652079 /nfs/dbraw/zinc/65/20/79/432652079.db2.gz DGMKKNZYSBQNQS-UHFFFAOYSA-N -1 3 306.681 3.455 40 5 DGBBHM O=[N+]([O-])c1ccc(CSc2nnc(C(F)(F)F)[n-]2)cc1 ZINC000078406535 431667524 /nfs/dbraw/zinc/66/75/24/431667524.db2.gz OBPYKTNAGHRMFU-UHFFFAOYSA-N -1 3 304.253 3.024 40 5 DGBBHM O=[N+]([O-])c1ccc(CSc2nc(C(F)(F)F)n[n-]2)cc1 ZINC000078406535 431667530 /nfs/dbraw/zinc/66/75/30/431667530.db2.gz OBPYKTNAGHRMFU-UHFFFAOYSA-N -1 3 304.253 3.024 40 5 DGBBHM O=[N+]([O-])c1ccc(CSc2n[n-]c(C(F)(F)F)n2)cc1 ZINC000078406535 431667536 /nfs/dbraw/zinc/66/75/36/431667536.db2.gz OBPYKTNAGHRMFU-UHFFFAOYSA-N -1 3 304.253 3.024 40 5 DGBBHM Cn1c2ccccc2c([O-])c2c(=O)cc3c(c1-2)N=CC(C)(C)O3 ZINC000104088315 432013937 /nfs/dbraw/zinc/01/39/37/432013937.db2.gz CGOCOPCTINDUOL-UHFFFAOYSA-N -1 3 308.337 3.271 40 5 DGBBHM Cn1c2ccccc2c(=O)c2c([O-])cc3c(c21)N=CC(C)(C)O3 ZINC000104088315 432013939 /nfs/dbraw/zinc/01/39/39/432013939.db2.gz CGOCOPCTINDUOL-UHFFFAOYSA-N -1 3 308.337 3.271 40 5 DGBBHM CC[C@H]([N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])c1ccccc1 ZINC000014219568 431584295 /nfs/dbraw/zinc/58/42/95/431584295.db2.gz AJEORDWAIBRWGI-ZDUSSCGKSA-N -1 3 320.370 3.024 40 5 DGBBHM O=[N+]([O-])c1ccc(Sc2ccc(O)cc2[O-])c([N+](=O)[O-])c1 ZINC000001646338 431231430 /nfs/dbraw/zinc/23/14/30/431231430.db2.gz NCSPSBPLFHFKSJ-UHFFFAOYSA-N -1 3 308.271 3.065 40 5 DGBBHM CCCC[C@H](CC)C[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000006043136 431316879 /nfs/dbraw/zinc/31/68/79/431316879.db2.gz SEAVORKRADDOQP-LBPRGKRZSA-N -1 3 314.407 3.090 40 5 DGBBHM CC(C)Sc1nnc([N-]C(=O)c2ccc([N+](=O)[O-])cc2)s1 ZINC000007321762 431340641 /nfs/dbraw/zinc/34/06/41/431340641.db2.gz LGWQPUMLYCNWFO-UHFFFAOYSA-N -1 3 324.387 3.199 40 5 DGBBHM CC(C)Sc1nnc([N-]C(=O)c2cccc([N+](=O)[O-])c2)s1 ZINC000007321755 431342251 /nfs/dbraw/zinc/34/22/51/431342251.db2.gz FRKNLWHHIPOIPA-UHFFFAOYSA-N -1 3 324.387 3.199 40 5 DGBBHM CCO[C@H]([N-]c1ccccc1[N+](=O)[O-])C(=O)c1ccccc1 ZINC000004823787 181157103 /nfs/dbraw/zinc/15/71/03/181157103.db2.gz QLWSJNGZUXCMGL-INIZCTEOSA-N -1 3 300.314 3.252 40 5 DGBBHM O=C1Nc2ccc([N+](=O)[O-])cc2[C@@H]1c1cc(Cl)ccc1[O-] ZINC000004776181 284928295 /nfs/dbraw/zinc/92/82/95/284928295.db2.gz HIWWLYCHQBQLNU-CYBMUJFWSA-N -1 3 304.689 3.038 40 5 DGBBHM Cc1ccc(Sc2nnc(C(F)(F)F)[n-]2)c([N+](=O)[O-])c1 ZINC000078406543 431666854 /nfs/dbraw/zinc/66/68/54/431666854.db2.gz MWCOSWULFMSWHW-UHFFFAOYSA-N -1 3 304.253 3.191 40 5 DGBBHM Cc1ccc(Sc2nc(C(F)(F)F)n[n-]2)c([N+](=O)[O-])c1 ZINC000078406543 431666862 /nfs/dbraw/zinc/66/68/62/431666862.db2.gz MWCOSWULFMSWHW-UHFFFAOYSA-N -1 3 304.253 3.191 40 5 DGBBHM O=C([N-]c1c(Cl)cccc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1 ZINC000005002698 181188858 /nfs/dbraw/zinc/18/88/58/181188858.db2.gz DTNABIRJVUADBV-UHFFFAOYSA-N -1 3 321.676 3.409 40 5 DGBBHM CC[C@@H]([N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])c1ccccc1 ZINC000014219566 431585999 /nfs/dbraw/zinc/58/59/99/431585999.db2.gz AJEORDWAIBRWGI-CYBMUJFWSA-N -1 3 320.370 3.024 40 5 DGBBHM O=C(Sc1nc2ccc([N+](=O)[O-])cc2[n-]1)c1cccs1 ZINC000409393023 434599351 /nfs/dbraw/zinc/59/93/51/434599351.db2.gz UREFHENLQCSXLR-UHFFFAOYSA-N -1 3 305.340 3.465 40 5 DGBBHM O=C(Sc1nc2cc([N+](=O)[O-])ccc2[n-]1)c1cccs1 ZINC000409393023 434599356 /nfs/dbraw/zinc/59/93/56/434599356.db2.gz UREFHENLQCSXLR-UHFFFAOYSA-N -1 3 305.340 3.465 40 5 DGBBHM CCO[C@@H]([N-]c1ccccc1[N+](=O)[O-])C(=O)c1ccccc1 ZINC000005422627 181242398 /nfs/dbraw/zinc/24/23/98/181242398.db2.gz QLWSJNGZUXCMGL-MRXNPFEDSA-N -1 3 300.314 3.252 40 5 DGBBHM CCCC[C@@H](CC)C[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000006042950 431315465 /nfs/dbraw/zinc/31/54/65/431315465.db2.gz SEAVORKRADDOQP-GFCCVEGCSA-N -1 3 314.407 3.090 40 5 DGBBHM Cc1ccc([N+](=O)[O-])c([N-]C(=S)NC(=O)C(C)(C)C)c1C ZINC000009064135 431421111 /nfs/dbraw/zinc/42/11/11/431421111.db2.gz BOXWWGISWKRROP-UHFFFAOYSA-N -1 3 309.391 3.071 40 5 DGBBHM O=C([N-]c1ccc(Br)cc1[N+](=O)[O-])c1ccco1 ZINC000005514021 181252568 /nfs/dbraw/zinc/25/25/68/181252568.db2.gz VSTBPBDAGUEHPA-UHFFFAOYSA-N -1 3 311.091 3.203 40 5 DGBBHM O=C(Sc1nc2ccc([N+](=O)[O-])cc2[n-]1)c1ccccc1O ZINC000409392774 434599384 /nfs/dbraw/zinc/59/93/84/434599384.db2.gz RSZWKMGDFLQTSG-UHFFFAOYSA-N -1 3 315.310 3.109 40 5 DGBBHM O=C(Sc1nc2cc([N+](=O)[O-])ccc2[n-]1)c1ccccc1O ZINC000409392774 434599393 /nfs/dbraw/zinc/59/93/93/434599393.db2.gz RSZWKMGDFLQTSG-UHFFFAOYSA-N -1 3 315.310 3.109 40 5 DGBBHM CCCSc1nnc([N-]C(=O)c2cccc([N+](=O)[O-])c2)s1 ZINC000007321751 431341359 /nfs/dbraw/zinc/34/13/59/431341359.db2.gz HOGHBDRRJFCHBJ-UHFFFAOYSA-N -1 3 324.387 3.201 40 5 DGBBHM