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(Cn1cc([N+](=O)[O-])cn1)N[C@@H]1CC(=O)N(CC[NH+]2CCOCC2)C1 ZINC000265427967 482956402 /nfs/dbraw/zinc/95/64/02/482956402.db2.gz FUIPLDYHNZNTEO-GFCCVEGCSA-N 1 2 366.378 -1.159 20 5 FABDLO O=C(Cn1cc([N+](=O)[O-])cn1)N[C@H]1CC(=O)N(CC[NH+]2CCOCC2)C1 ZINC000265427969 482956347 /nfs/dbraw/zinc/95/63/47/482956347.db2.gz FUIPLDYHNZNTEO-LBPRGKRZSA-N 1 2 366.378 -1.159 20 5 FABDLO O=C(Cn1ccc([N+](=O)[O-])n1)N[C@@H]1CC(=O)N(CC[NH+]2CCOCC2)C1 ZINC000265442957 482956911 /nfs/dbraw/zinc/95/69/11/482956911.db2.gz JDFJHRUQPHZMQL-GFCCVEGCSA-N 1 2 366.378 -1.159 20 5 FABDLO O=C(Cn1ccc([N+](=O)[O-])n1)N[C@H]1CC(=O)N(CC[NH+]2CCOCC2)C1 ZINC000265442960 482956495 /nfs/dbraw/zinc/95/64/95/482956495.db2.gz JDFJHRUQPHZMQL-LBPRGKRZSA-N 1 2 366.378 -1.159 20 5 FABDLO O=C(NC1CC1)C(=O)N1CC[NH+](C[C@@H](O)Cn2cc([N+](=O)[O-])cn2)CC1 ZINC000266435779 483099490 /nfs/dbraw/zinc/09/94/90/483099490.db2.gz LSMLIVAJVNBVSD-CYBMUJFWSA-N 1 2 366.378 -1.425 20 5 FABDLO O=C(NC1CC1)C(=O)N1CC[NH+](C[C@H](O)Cn2cc([N+](=O)[O-])cn2)CC1 ZINC000266435782 483099421 /nfs/dbraw/zinc/09/94/21/483099421.db2.gz LSMLIVAJVNBVSD-ZDUSSCGKSA-N 1 2 366.378 -1.425 20 5 FABDLO CC(C)NC(=O)C(=O)N1CC[NH+](C[C@@H](O)Cn2cc([N+](=O)[O-])cn2)CC1 ZINC000266493268 272810521 /nfs/dbraw/zinc/81/05/21/272810521.db2.gz VXRBYCDLDWDXKA-CYBMUJFWSA-N 1 2 368.394 -1.179 20 5 FABDLO CC(C)NC(=O)C(=O)N1CC[NH+](C[C@H](O)Cn2cc([N+](=O)[O-])cn2)CC1 ZINC000266493270 483102003 /nfs/dbraw/zinc/10/20/03/483102003.db2.gz VXRBYCDLDWDXKA-ZDUSSCGKSA-N 1 2 368.394 -1.179 20 5 FABDLO COC(=O)C[N@@H+](CCN1CCOCC1)C[C@H](O)Cn1cc([N+](=O)[O-])cn1 ZINC000266555250 483101779 /nfs/dbraw/zinc/10/17/79/483101779.db2.gz VMBIYUUDFVZILQ-AWEZNQCLSA-N 1 2 371.394 -1.041 20 5 FABDLO COC(=O)C[N@H+](CCN1CCOCC1)C[C@H](O)Cn1cc([N+](=O)[O-])cn1 ZINC000266555250 483101776 /nfs/dbraw/zinc/10/17/76/483101776.db2.gz VMBIYUUDFVZILQ-AWEZNQCLSA-N 1 2 371.394 -1.041 20 5 FABDLO COC(=O)CN(CC[NH+]1CCOCC1)C[C@H](O)Cn1cc([N+](=O)[O-])cn1 ZINC000266555250 483101775 /nfs/dbraw/zinc/10/17/75/483101775.db2.gz VMBIYUUDFVZILQ-AWEZNQCLSA-N 1 2 371.394 -1.041 20 5 FABDLO COC(=O)C[N@@H+](CCN1CCOCC1)C[C@@H](O)Cn1cc([N+](=O)[O-])cn1 ZINC000266555252 483102232 /nfs/dbraw/zinc/10/22/32/483102232.db2.gz VMBIYUUDFVZILQ-CQSZACIVSA-N 1 2 371.394 -1.041 20 5 FABDLO COC(=O)C[N@H+](CCN1CCOCC1)C[C@@H](O)Cn1cc([N+](=O)[O-])cn1 ZINC000266555252 483102227 /nfs/dbraw/zinc/10/22/27/483102227.db2.gz VMBIYUUDFVZILQ-CQSZACIVSA-N 1 2 371.394 -1.041 20 5 FABDLO COC(=O)CN(CC[NH+]1CCOCC1)C[C@@H](O)Cn1cc([N+](=O)[O-])cn1 ZINC000266555252 483102225 /nfs/dbraw/zinc/10/22/25/483102225.db2.gz VMBIYUUDFVZILQ-CQSZACIVSA-N 1 2 371.394 -1.041 20 5 FABDLO O=C1NC[C@@H]2C[N@@H+](C[C@@H](O)COc3cccc([N+](=O)[O-])c3)CCN2C1=O ZINC000269035299 483199599 /nfs/dbraw/zinc/19/95/99/483199599.db2.gz TVNAAQWEMKWMQB-CHWSQXEVSA-N 1 2 364.358 -1.023 20 5 FABDLO O=C1NC[C@@H]2C[N@H+](C[C@@H](O)COc3cccc([N+](=O)[O-])c3)CCN2C1=O ZINC000269035299 483199593 /nfs/dbraw/zinc/19/95/93/483199593.db2.gz TVNAAQWEMKWMQB-CHWSQXEVSA-N 1 2 364.358 -1.023 20 5 FABDLO O=C1NC[C@@H]2C[N@@H+](C[C@H](O)COc3cccc([N+](=O)[O-])c3)CCN2C1=O ZINC000269035300 483199874 /nfs/dbraw/zinc/19/98/74/483199874.db2.gz TVNAAQWEMKWMQB-OLZOCXBDSA-N 1 2 364.358 -1.023 20 5 FABDLO O=C1NC[C@@H]2C[N@H+](C[C@H](O)COc3cccc([N+](=O)[O-])c3)CCN2C1=O ZINC000269035300 483199867 /nfs/dbraw/zinc/19/98/67/483199867.db2.gz TVNAAQWEMKWMQB-OLZOCXBDSA-N 1 2 364.358 -1.023 20 5 FABDLO O=C1NC[C@H]2C[N@@H+](C[C@@H](O)COc3cccc([N+](=O)[O-])c3)CCN2C1=O ZINC000269035301 483200097 /nfs/dbraw/zinc/20/00/97/483200097.db2.gz TVNAAQWEMKWMQB-QWHCGFSZSA-N 1 2 364.358 -1.023 20 5 FABDLO O=C1NC[C@H]2C[N@H+](C[C@@H](O)COc3cccc([N+](=O)[O-])c3)CCN2C1=O ZINC000269035301 483200092 /nfs/dbraw/zinc/20/00/92/483200092.db2.gz TVNAAQWEMKWMQB-QWHCGFSZSA-N 1 2 364.358 -1.023 20 5 FABDLO O=C1NC[C@H]2C[N@@H+](C[C@H](O)COc3cccc([N+](=O)[O-])c3)CCN2C1=O ZINC000269035302 483199674 /nfs/dbraw/zinc/19/96/74/483199674.db2.gz TVNAAQWEMKWMQB-STQMWFEESA-N 1 2 364.358 -1.023 20 5 FABDLO O=C1NC[C@H]2C[N@H+](C[C@H](O)COc3cccc([N+](=O)[O-])c3)CCN2C1=O ZINC000269035302 483199669 /nfs/dbraw/zinc/19/96/69/483199669.db2.gz TVNAAQWEMKWMQB-STQMWFEESA-N 1 2 364.358 -1.023 20 5 FABDLO O=C(N[C@H]1CC(=O)N(CC[NH+]2CCOCC2)C1)c1[nH]ncc1[N+](=O)[O-] ZINC000270717405 483494160 /nfs/dbraw/zinc/49/41/60/483494160.db2.gz JVRIXKNYHPVMAU-JTQLQIEISA-N 1 2 352.351 -1.019 20 5 FABDLO O=C(N[C@@H]1CC(=O)N(CC[NH+]2CCOCC2)C1)c1[nH]ncc1[N+](=O)[O-] ZINC000270717409 483493721 /nfs/dbraw/zinc/49/37/21/483493721.db2.gz JVRIXKNYHPVMAU-SNVBAGLBSA-N 1 2 352.351 -1.019 20 5 FABDLO O=C1NC[C@@H]2C[N@@H+](C[C@H](O)COc3ccccc3[N+](=O)[O-])CCN2C1=O ZINC000273289443 483696615 /nfs/dbraw/zinc/69/66/15/483696615.db2.gz FHDLPMZGKDWVEU-NEPJUHHUSA-N 1 2 364.358 -1.023 20 5 FABDLO O=C1NC[C@@H]2C[N@H+](C[C@H](O)COc3ccccc3[N+](=O)[O-])CCN2C1=O ZINC000273289443 483696613 /nfs/dbraw/zinc/69/66/13/483696613.db2.gz FHDLPMZGKDWVEU-NEPJUHHUSA-N 1 2 364.358 -1.023 20 5 FABDLO O=C1NC[C@H]2C[N@@H+](C[C@@H](O)COc3ccccc3[N+](=O)[O-])CCN2C1=O ZINC000273289444 272814424 /nfs/dbraw/zinc/81/44/24/272814424.db2.gz FHDLPMZGKDWVEU-NWDGAFQWSA-N 1 2 364.358 -1.023 20 5 FABDLO O=C1NC[C@H]2C[N@H+](C[C@@H](O)COc3ccccc3[N+](=O)[O-])CCN2C1=O ZINC000273289444 272814421 /nfs/dbraw/zinc/81/44/21/272814421.db2.gz FHDLPMZGKDWVEU-NWDGAFQWSA-N 1 2 364.358 -1.023 20 5 FABDLO O=C1NC[C@H]2C[N@@H+](C[C@H](O)COc3ccccc3[N+](=O)[O-])CCN2C1=O ZINC000273289445 483696608 /nfs/dbraw/zinc/69/66/08/483696608.db2.gz FHDLPMZGKDWVEU-RYUDHWBXSA-N 1 2 364.358 -1.023 20 5 FABDLO O=C1NC[C@H]2C[N@H+](C[C@H](O)COc3ccccc3[N+](=O)[O-])CCN2C1=O ZINC000273289445 483696604 /nfs/dbraw/zinc/69/66/04/483696604.db2.gz FHDLPMZGKDWVEU-RYUDHWBXSA-N 1 2 364.358 -1.023 20 5 FABDLO O=C1NC[C@@H]2C[N@@H+](C[C@@H](O)COc3ccccc3[N+](=O)[O-])CCN2C1=O ZINC000273289446 483696430 /nfs/dbraw/zinc/69/64/30/483696430.db2.gz FHDLPMZGKDWVEU-VXGBXAGGSA-N 1 2 364.358 -1.023 20 5 FABDLO O=C1NC[C@@H]2C[N@H+](C[C@@H](O)COc3ccccc3[N+](=O)[O-])CCN2C1=O ZINC000273289446 483696425 /nfs/dbraw/zinc/69/64/25/483696425.db2.gz FHDLPMZGKDWVEU-VXGBXAGGSA-N 1 2 364.358 -1.023 20 5 FABDLO O=C(N[C@H]1CC(=O)N(CC[NH+]2CCOCC2)C1)c1cc([N+](=O)[O-])n[nH]1 ZINC000285560385 482530709 /nfs/dbraw/zinc/53/07/09/482530709.db2.gz SMRQAKUIGIDJHO-JTQLQIEISA-N 1 2 352.351 -1.019 20 5 FABDLO O=C(N[C@@H]1CC(=O)N(CC[NH+]2CCOCC2)C1)c1cc([N+](=O)[O-])n[nH]1 ZINC000285560387 482530940 /nfs/dbraw/zinc/53/09/40/482530940.db2.gz SMRQAKUIGIDJHO-SNVBAGLBSA-N 1 2 352.351 -1.019 20 5 FABDLO Nc1nc(N2CC[NH+](CC(=O)N3CCOCC3)CC2)ncc1[N+](=O)[O-] ZINC000298714381 483697972 /nfs/dbraw/zinc/69/79/72/483697972.db2.gz IUJHEAKPUQFXNE-UHFFFAOYSA-N 1 2 351.367 -1.052 20 5 FABDLO C[N@@H+](CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)CC(=O)NC(N)=O ZINC000421013888 483709895 /nfs/dbraw/zinc/70/98/95/483709895.db2.gz KKTOHTZWAIQTEX-UHFFFAOYSA-N 1 2 359.364 -1.000 20 5 FABDLO C[N@H+](CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)CC(=O)NC(N)=O ZINC000421013888 483709894 /nfs/dbraw/zinc/70/98/94/483709894.db2.gz KKTOHTZWAIQTEX-UHFFFAOYSA-N 1 2 359.364 -1.000 20 5 FABDLO O=C(CNC(=O)c1cc([N+](=O)[O-])c[nH]c1=O)NCC[NH+]1CCOCC1 ZINC000449822447 483714589 /nfs/dbraw/zinc/71/45/89/483714589.db2.gz VSRZAQGHOCYTNL-UHFFFAOYSA-N 1 2 353.335 -1.126 20 5 FABDLO NC(=O)c1cc([N+](=O)[O-])cnc1N1CC[NH+](CCS(N)(=O)=O)CC1 ZINC000462922155 483704600 /nfs/dbraw/zinc/70/46/00/483704600.db2.gz BEATWWZJKRYTDJ-UHFFFAOYSA-N 1 2 358.380 -1.501 20 5 FABDLO O=C(C(=O)N1CC[NH+](CCn2ccc([N+](=O)[O-])n2)CC1)N1CCOCC1 ZINC000478431804 482664993 /nfs/dbraw/zinc/66/49/93/482664993.db2.gz SINLJFDYSDZSGW-UHFFFAOYSA-N 1 2 366.378 -1.206 20 5 FABDLO Cn1nc([N+](=O)[O-])cc1C(=O)N[C@@H]1CC(=O)N(CC[NH+]2CCOCC2)C1 ZINC000481792800 482885591 /nfs/dbraw/zinc/88/55/91/482885591.db2.gz GDJGRMBVCYVEMT-LLVKDONJSA-N 1 2 366.378 -1.009 20 5 FABDLO Cn1nc([N+](=O)[O-])cc1C(=O)N[C@H]1CC(=O)N(CC[NH+]2CCOCC2)C1 ZINC000481792801 482884817 /nfs/dbraw/zinc/88/48/17/482884817.db2.gz GDJGRMBVCYVEMT-NSHDSACASA-N 1 2 366.378 -1.009 20 5 FABDLO O=C(Cn1cnc([N+](=O)[O-])n1)NCC[NH+]1CCN(c2ncccn2)CC1 ZINC000486529766 483268473 /nfs/dbraw/zinc/26/84/73/483268473.db2.gz DWDVQCGRSMEYIT-UHFFFAOYSA-N 1 2 361.366 -1.085 20 5 FABDLO O=C(Cn1cc([N+](=O)[O-])ccc1=O)N(CCO)CC[NH+]1CCOCC1 ZINC000496152352 483723251 /nfs/dbraw/zinc/72/32/51/483723251.db2.gz ZYBOFRXUIHLCGO-UHFFFAOYSA-N 1 2 354.363 -1.090 20 5 FABDLO CN(C[C@@H](O)C[NH+]1CCOCC1)C(=O)Cn1cc([N+](=O)[O-])ccc1=O ZINC000497001941 483723153 /nfs/dbraw/zinc/72/31/53/483723153.db2.gz ATAGRXYGCVYIMP-CYBMUJFWSA-N 1 2 354.363 -1.092 20 5 FABDLO CN(C[C@H](O)C[NH+]1CCOCC1)C(=O)Cn1cc([N+](=O)[O-])ccc1=O ZINC000497001943 483723313 /nfs/dbraw/zinc/72/33/13/483723313.db2.gz ATAGRXYGCVYIMP-ZDUSSCGKSA-N 1 2 354.363 -1.092 20 5 FABDLO Cn1cnc([N+](=O)[O-])c1N1CCN(S(=O)(=O)N2CC[NH+](C)CC2)CC1 ZINC000506067980 483723581 /nfs/dbraw/zinc/72/35/81/483723581.db2.gz ZDBJERDEWTUTJA-UHFFFAOYSA-N 1 2 373.439 -1.058 20 5 FABDLO NS(=O)(=O)c1ccc(C(=O)N2CC[NH+](CCO)CC2)cc1[N+](=O)[O-] ZINC000515877222 482713636 /nfs/dbraw/zinc/71/36/36/482713636.db2.gz RUXOPHXYFZKTHD-UHFFFAOYSA-N 1 2 358.376 -1.008 20 5 FABDLO C[C@@H](C(=O)NC1CC1)[NH+]1CCN(C(=O)Cn2cnc([N+](=O)[O-])n2)CC1 ZINC000516067460 482712986 /nfs/dbraw/zinc/71/29/86/482712986.db2.gz YAAQEFQIBZRMEA-JTQLQIEISA-N 1 2 351.367 -1.002 20 5 FABDLO C[C@H](C(=O)NC1CC1)[NH+]1CCN(C(=O)Cn2cnc([N+](=O)[O-])n2)CC1 ZINC000516067464 482713449 /nfs/dbraw/zinc/71/34/49/482713449.db2.gz YAAQEFQIBZRMEA-SNVBAGLBSA-N 1 2 351.367 -1.002 20 5 FABDLO Nc1nccc(C(=O)NCC(=O)NCC[NH+]2CCOCC2)c1[N+](=O)[O-] ZINC000517170912 483780639 /nfs/dbraw/zinc/78/06/39/483780639.db2.gz KVJYXQDNFBGAQD-UHFFFAOYSA-N 1 2 352.351 -1.250 20 5 FABDLO Nc1ncc([N+](=O)[O-])cc1C(=O)NCC(=O)NCC[NH+]1CCOCC1 ZINC000541842225 482880078 /nfs/dbraw/zinc/88/00/78/482880078.db2.gz ZDXBLPKTQXAMOJ-UHFFFAOYSA-N 1 2 352.351 -1.250 20 5 FABDLO C[NH+]1CCN(S(=O)(=O)N2CCN(c3ncc([N+](=O)[O-])cn3)CC2)CC1 ZINC000545445690 483194514 /nfs/dbraw/zinc/19/45/14/483194514.db2.gz IVGLSVGJUPBQJL-UHFFFAOYSA-N 1 2 371.423 -1.001 20 5 FABDLO CNc1nccc(C(=O)NCC(=O)NCC[NH+]2CCOCC2)c1[N+](=O)[O-] ZINC000569234924 483763438 /nfs/dbraw/zinc/76/34/38/483763438.db2.gz CDYVTNSRKYMBMX-UHFFFAOYSA-N 1 2 366.378 -0.790 20 5 FABDLO O=C(N[C@H]1CC(=O)N(CC[NH+]2CCOCC2)C1)c1c[nH]nc1[N+](=O)[O-] ZINC000572195317 482907540 /nfs/dbraw/zinc/90/75/40/482907540.db2.gz ZMBQYHKNHCEXFY-JTQLQIEISA-N 1 2 352.351 -1.019 20 5 FABDLO O=C(N[C@@H]1CC(=O)N(CC[NH+]2CCOCC2)C1)c1c[nH]nc1[N+](=O)[O-] ZINC000572195318 482906957 /nfs/dbraw/zinc/90/69/57/482906957.db2.gz ZMBQYHKNHCEXFY-SNVBAGLBSA-N 1 2 352.351 -1.019 20 5 FABDLO Cn1cc([N+](=O)[O-])c(S(=O)(=O)NCCC(=O)N2CC[NH+](C)CC2)n1 ZINC000599217555 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