smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name NS(=O)(=O)CCN1CC[NH+](CCn2ccc([N+](=O)[O-])n2)CC1 ZINC000132059002 685758082 /nfs/dbraw/zinc/75/80/82/685758082.db2.gz OXSHCZHYDBAYMF-UHFFFAOYSA-N 1 2 332.386 -1.303 20 5 EABDLO CS(=O)(=O)N1CC[NH+](C[C@@H](O)Cn2cc([N+](=O)[O-])cn2)CC1 ZINC000266489924 414995284 /nfs/dbraw/zinc/99/52/84/414995284.db2.gz VGIGDMQVHUGSOS-LLVKDONJSA-N 1 2 333.370 -1.271 20 5 EABDLO CS(=O)(=O)N1CC[NH+](C[C@H](O)Cn2cc([N+](=O)[O-])cn2)CC1 ZINC000266489926 265191769 /nfs/dbraw/zinc/19/17/69/265191769.db2.gz VGIGDMQVHUGSOS-NSHDSACASA-N 1 2 333.370 -1.271 20 5 EABDLO COC(=O)C[C@@H]1C(=O)NCC[N@@H+]1C[C@@H](O)Cn1cc([N+](=O)[O-])cn1 ZINC000266510179 414995597 /nfs/dbraw/zinc/99/55/97/414995597.db2.gz DHUSBTPPTFUUQI-GHMZBOCLSA-N 1 2 341.324 -1.484 20 5 EABDLO COC(=O)C[C@@H]1C(=O)NCC[N@H+]1C[C@@H](O)Cn1cc([N+](=O)[O-])cn1 ZINC000266510179 414995588 /nfs/dbraw/zinc/99/55/88/414995588.db2.gz DHUSBTPPTFUUQI-GHMZBOCLSA-N 1 2 341.324 -1.484 20 5 EABDLO COC(=O)C[C@H]1C(=O)NCC[N@@H+]1C[C@@H](O)Cn1cc([N+](=O)[O-])cn1 ZINC000266510180 414995482 /nfs/dbraw/zinc/99/54/82/414995482.db2.gz DHUSBTPPTFUUQI-MNOVXSKESA-N 1 2 341.324 -1.484 20 5 EABDLO COC(=O)C[C@H]1C(=O)NCC[N@H+]1C[C@@H](O)Cn1cc([N+](=O)[O-])cn1 ZINC000266510180 414995477 /nfs/dbraw/zinc/99/54/77/414995477.db2.gz DHUSBTPPTFUUQI-MNOVXSKESA-N 1 2 341.324 -1.484 20 5 EABDLO COC(=O)C[C@H]1C(=O)NCC[N@@H+]1C[C@H](O)Cn1cc([N+](=O)[O-])cn1 ZINC000266510181 414994535 /nfs/dbraw/zinc/99/45/35/414994535.db2.gz DHUSBTPPTFUUQI-QWRGUYRKSA-N 1 2 341.324 -1.484 20 5 EABDLO COC(=O)C[C@H]1C(=O)NCC[N@H+]1C[C@H](O)Cn1cc([N+](=O)[O-])cn1 ZINC000266510181 414994532 /nfs/dbraw/zinc/99/45/32/414994532.db2.gz DHUSBTPPTFUUQI-QWRGUYRKSA-N 1 2 341.324 -1.484 20 5 EABDLO COC(=O)C[C@@H]1C(=O)NCC[N@@H+]1C[C@H](O)Cn1cc([N+](=O)[O-])cn1 ZINC000266510182 265086319 /nfs/dbraw/zinc/08/63/19/265086319.db2.gz DHUSBTPPTFUUQI-WDEREUQCSA-N 1 2 341.324 -1.484 20 5 EABDLO COC(=O)C[C@@H]1C(=O)NCC[N@H+]1C[C@H](O)Cn1cc([N+](=O)[O-])cn1 ZINC000266510182 265086318 /nfs/dbraw/zinc/08/63/18/265086318.db2.gz DHUSBTPPTFUUQI-WDEREUQCSA-N 1 2 341.324 -1.484 20 5 EABDLO NS(=O)(=O)N1CC[NH+](C[C@H](O)Cn2cc([N+](=O)[O-])cn2)CC1 ZINC000266547799 265065789 /nfs/dbraw/zinc/06/57/89/265065789.db2.gz SBIRHJBIUYUVMM-JTQLQIEISA-N 1 2 334.358 -2.027 20 5 EABDLO NS(=O)(=O)N1CC[NH+](C[C@@H](O)Cn2cc([N+](=O)[O-])cn2)CC1 ZINC000266547800 415004357 /nfs/dbraw/zinc/00/43/57/415004357.db2.gz SBIRHJBIUYUVMM-SNVBAGLBSA-N 1 2 334.358 -2.027 20 5 EABDLO CN(C[C@@H](O)C[NH+]1CCOCC1)C(=O)Cn1ccc([N+](=O)[O-])n1 ZINC000267745950 265222615 /nfs/dbraw/zinc/22/26/15/265222615.db2.gz WDVJLQLOAGJHOV-LLVKDONJSA-N 1 2 327.341 -1.057 20 5 EABDLO CN(C[C@H](O)C[NH+]1CCOCC1)C(=O)Cn1ccc([N+](=O)[O-])n1 ZINC000267745954 265351568 /nfs/dbraw/zinc/35/15/68/265351568.db2.gz WDVJLQLOAGJHOV-NSHDSACASA-N 1 2 327.341 -1.057 20 5 EABDLO NS(=O)(=O)N1CC[NH+](CCn2cc([N+](=O)[O-])ccc2=O)CC1 ZINC000270548058 264844864 /nfs/dbraw/zinc/84/48/64/264844864.db2.gz GCXOGTHIWNSTOF-UHFFFAOYSA-N 1 2 331.354 -1.422 20 5 EABDLO C[C@H](O)C(=O)N1CC[NH+](C[C@@H](O)Cn2cc([N+](=O)[O-])cn2)CC1 ZINC000270849982 415251138 /nfs/dbraw/zinc/25/11/38/415251138.db2.gz HRAAEPBDHYBHLN-CMPLNLGQSA-N 1 2 327.341 -1.323 20 5 EABDLO C[C@H](O)C(=O)N1CC[NH+](C[C@H](O)Cn2cc([N+](=O)[O-])cn2)CC1 ZINC000270849986 265135346 /nfs/dbraw/zinc/13/53/46/265135346.db2.gz HRAAEPBDHYBHLN-JQWIXIFHSA-N 1 2 327.341 -1.323 20 5 EABDLO C[C@@H](O)C(=O)N1CC[NH+](C[C@H](O)Cn2cc([N+](=O)[O-])cn2)CC1 ZINC000270849989 265374711 /nfs/dbraw/zinc/37/47/11/265374711.db2.gz HRAAEPBDHYBHLN-PWSUYJOCSA-N 1 2 327.341 -1.323 20 5 EABDLO C[C@@H](O)C(=O)N1CC[NH+](C[C@@H](O)Cn2cc([N+](=O)[O-])cn2)CC1 ZINC000270849991 265086920 /nfs/dbraw/zinc/08/69/20/265086920.db2.gz HRAAEPBDHYBHLN-ZYHUDNBSSA-N 1 2 327.341 -1.323 20 5 EABDLO COCCN1CC[N@@H+](C[C@@H](O)Cn2cc([N+](=O)[O-])cn2)CC1=O ZINC000271105295 374977038 /nfs/dbraw/zinc/97/70/38/374977038.db2.gz VCEKYOJZRAFOPR-GFCCVEGCSA-N 1 2 327.341 -1.057 20 5 EABDLO COCCN1CC[N@H+](C[C@@H](O)Cn2cc([N+](=O)[O-])cn2)CC1=O ZINC000271105295 374977033 /nfs/dbraw/zinc/97/70/33/374977033.db2.gz VCEKYOJZRAFOPR-GFCCVEGCSA-N 1 2 327.341 -1.057 20 5 EABDLO COCCN1CC[N@@H+](C[C@H](O)Cn2cc([N+](=O)[O-])cn2)CC1=O ZINC000271105296 265250864 /nfs/dbraw/zinc/25/08/64/265250864.db2.gz VCEKYOJZRAFOPR-LBPRGKRZSA-N 1 2 327.341 -1.057 20 5 EABDLO COCCN1CC[N@H+](C[C@H](O)Cn2cc([N+](=O)[O-])cn2)CC1=O ZINC000271105296 265250863 /nfs/dbraw/zinc/25/08/63/265250863.db2.gz VCEKYOJZRAFOPR-LBPRGKRZSA-N 1 2 327.341 -1.057 20 5 EABDLO Cc1nc([N+](=O)[O-])cn1CC(=O)N[C@@H](CO)C[NH+]1CCOCC1 ZINC000339216228 265116011 /nfs/dbraw/zinc/11/60/11/265116011.db2.gz QHXBLOLFEAJINE-LLVKDONJSA-N 1 2 327.341 -1.091 20 5 EABDLO Cc1nc([N+](=O)[O-])cn1CC(=O)N[C@H](CO)C[NH+]1CCOCC1 ZINC000339216229 265097594 /nfs/dbraw/zinc/09/75/94/265097594.db2.gz QHXBLOLFEAJINE-NSHDSACASA-N 1 2 327.341 -1.091 20 5 EABDLO O=C(CCn1cc([N+](=O)[O-])cn1)N[C@@H](CO)C[NH+]1CCOCC1 ZINC000339219573 265132818 /nfs/dbraw/zinc/13/28/18/265132818.db2.gz WPOGAJOJDNQDLG-LLVKDONJSA-N 1 2 327.341 -1.009 20 5 EABDLO O=C(CCn1cc([N+](=O)[O-])cn1)N[C@H](CO)C[NH+]1CCOCC1 ZINC000339219574 265042241 /nfs/dbraw/zinc/04/22/41/265042241.db2.gz WPOGAJOJDNQDLG-NSHDSACASA-N 1 2 327.341 -1.009 20 5 EABDLO O=C(Cn1cnc([N+](=O)[O-])n1)N(CCO)CC[NH+]1CCOCC1 ZINC000339804756 414848631 /nfs/dbraw/zinc/84/86/31/414848631.db2.gz QWUYAITVHZXIEG-UHFFFAOYSA-N 1 2 328.329 -1.661 20 5 EABDLO O=C(Cn1cc([N+](=O)[O-])cn1)N(CCO)CC[NH+]1CCOCC1 ZINC000339805562 265216650 /nfs/dbraw/zinc/21/66/50/265216650.db2.gz ZRCJSDZIZSHKAA-UHFFFAOYSA-N 1 2 327.341 -1.056 20 5 EABDLO O=C(Cn1ccc([N+](=O)[O-])n1)N(CCO)CC[NH+]1CCOCC1 ZINC000339806996 265059518 /nfs/dbraw/zinc/05/95/18/265059518.db2.gz WEUYKGDSXDEUSA-UHFFFAOYSA-N 1 2 327.341 -1.056 20 5 EABDLO O=c1ccc([N+](=O)[O-])cn1CC[N@H+]1CCN2C(=O)C(=O)NC[C@@H]2C1 ZINC000341589136 374495534 /nfs/dbraw/zinc/49/55/34/374495534.db2.gz NIQMTKYKCYYDQE-LLVKDONJSA-N 1 2 335.320 -1.601 20 5 EABDLO O=c1ccc([N+](=O)[O-])cn1CC[N@@H+]1CCN2C(=O)C(=O)NC[C@@H]2C1 ZINC000341589136 374495526 /nfs/dbraw/zinc/49/55/26/374495526.db2.gz NIQMTKYKCYYDQE-LLVKDONJSA-N 1 2 335.320 -1.601 20 5 EABDLO O=c1ccc([N+](=O)[O-])cn1CC[N@H+]1CCN2C(=O)C(=O)NC[C@H]2C1 ZINC000341589138 265367199 /nfs/dbraw/zinc/36/71/99/265367199.db2.gz NIQMTKYKCYYDQE-NSHDSACASA-N 1 2 335.320 -1.601 20 5 EABDLO O=c1ccc([N+](=O)[O-])cn1CC[N@@H+]1CCN2C(=O)C(=O)NC[C@H]2C1 ZINC000341589138 265367196 /nfs/dbraw/zinc/36/71/96/265367196.db2.gz NIQMTKYKCYYDQE-NSHDSACASA-N 1 2 335.320 -1.601 20 5 EABDLO CN(C[C@@H](O)C[NH+]1CCOCC1)C(=O)Cn1cc([N+](=O)[O-])cn1 ZINC000344981343 415013701 /nfs/dbraw/zinc/01/37/01/415013701.db2.gz VGZIFQYLUWCDAW-GFCCVEGCSA-N 1 2 327.341 -1.057 20 5 EABDLO CN(C[C@H](O)C[NH+]1CCOCC1)C(=O)Cn1cc([N+](=O)[O-])cn1 ZINC000344981344 265222361 /nfs/dbraw/zinc/22/23/61/265222361.db2.gz VGZIFQYLUWCDAW-LBPRGKRZSA-N 1 2 327.341 -1.057 20 5 EABDLO CNS(=O)(=O)N1CC[NH+](C[C@@H](O)Cn2cc([N+](=O)[O-])cn2)CC1 ZINC000347721974 415175613 /nfs/dbraw/zinc/17/56/13/415175613.db2.gz BEJVFCCGCKQNHO-LLVKDONJSA-N 1 2 348.385 -1.766 20 5 EABDLO CNS(=O)(=O)N1CC[NH+](C[C@H](O)Cn2cc([N+](=O)[O-])cn2)CC1 ZINC000347721976 265347893 /nfs/dbraw/zinc/34/78/93/265347893.db2.gz BEJVFCCGCKQNHO-NSHDSACASA-N 1 2 348.385 -1.766 20 5 EABDLO O=C(CNC(=O)Cn1cc([N+](=O)[O-])cn1)NCC[NH+]1CCOCC1 ZINC000347889375 265047863 /nfs/dbraw/zinc/04/78/63/265047863.db2.gz FHMMTGNWZUOCDO-UHFFFAOYSA-N 1 2 340.340 -1.644 20 5 EABDLO O=C(CNC(=O)Cn1ccc([N+](=O)[O-])n1)NCC[NH+]1CCOCC1 ZINC000347902503 265076851 /nfs/dbraw/zinc/07/68/51/265076851.db2.gz HPRDSHIWTLQTTH-UHFFFAOYSA-N 1 2 340.340 -1.644 20 5 EABDLO O=C(CNC(=O)c1cc([N+](=O)[O-])n[nH]1)NCC[NH+]1CCOCC1 ZINC000352975354 265131376 /nfs/dbraw/zinc/13/13/76/265131376.db2.gz UEZQVBXDQGKGSE-UHFFFAOYSA-N 1 2 326.313 -1.504 20 5 EABDLO CN(C)C(=O)COC1C[NH+](C[C@@H](O)Cn2cc([N+](=O)[O-])cn2)C1 ZINC000353052996 265343825 /nfs/dbraw/zinc/34/38/25/265343825.db2.gz SCEXFFWEBFKNOP-LLVKDONJSA-N 1 2 327.341 -1.059 20 5 EABDLO CN(C)C(=O)COC1C[NH+](C[C@H](O)Cn2cc([N+](=O)[O-])cn2)C1 ZINC000353052997 375223406 /nfs/dbraw/zinc/22/34/06/375223406.db2.gz SCEXFFWEBFKNOP-NSHDSACASA-N 1 2 327.341 -1.059 20 5 EABDLO Cn1nc([N+](=O)[O-])cc1C(=O)NCC(=O)NCC[NH+]1CCOCC1 ZINC000360801402 265249622 /nfs/dbraw/zinc/24/96/22/265249622.db2.gz KYZOUSCORREXEO-UHFFFAOYSA-N 1 2 340.340 -1.494 20 5 EABDLO O=C1NC[C@H]2C[N@@H+](C[C@@H](O)Cn3cc([N+](=O)[O-])cn3)CCN2C1=O ZINC000361572102 414842178 /nfs/dbraw/zinc/84/21/78/414842178.db2.gz QANHVYGSZFVNRI-GXSJLCMTSA-N 1 2 338.324 -2.205 20 5 EABDLO O=C1NC[C@H]2C[N@H+](C[C@@H](O)Cn3cc([N+](=O)[O-])cn3)CCN2C1=O ZINC000361572102 414842170 /nfs/dbraw/zinc/84/21/70/414842170.db2.gz QANHVYGSZFVNRI-GXSJLCMTSA-N 1 2 338.324 -2.205 20 5 EABDLO O=C1NC[C@@H]2C[N@H+](C[C@H](O)Cn3cc([N+](=O)[O-])cn3)CCN2C1=O ZINC000361572103 265245224 /nfs/dbraw/zinc/24/52/24/265245224.db2.gz QANHVYGSZFVNRI-KOLCDFICSA-N 1 2 338.324 -2.205 20 5 EABDLO O=C1NC[C@@H]2C[N@@H+](C[C@@H](O)Cn3cc([N+](=O)[O-])cn3)CCN2C1=O ZINC000361572104 414844229 /nfs/dbraw/zinc/84/42/29/414844229.db2.gz QANHVYGSZFVNRI-MWLCHTKSSA-N 1 2 338.324 -2.205 20 5 EABDLO O=C1NC[C@@H]2C[N@H+](C[C@@H](O)Cn3cc([N+](=O)[O-])cn3)CCN2C1=O ZINC000361572104 414844221 /nfs/dbraw/zinc/84/42/21/414844221.db2.gz QANHVYGSZFVNRI-MWLCHTKSSA-N 1 2 338.324 -2.205 20 5 EABDLO O=C1NC[C@H]2C[N@@H+](C[C@H](O)Cn3cc([N+](=O)[O-])cn3)CCN2C1=O ZINC000361572105 265202821 /nfs/dbraw/zinc/20/28/21/265202821.db2.gz QANHVYGSZFVNRI-ONGXEEELSA-N 1 2 338.324 -2.205 20 5 EABDLO O=C1NC[C@H]2C[N@H+](C[C@H](O)Cn3cc([N+](=O)[O-])cn3)CCN2C1=O ZINC000361572105 265202814 /nfs/dbraw/zinc/20/28/14/265202814.db2.gz QANHVYGSZFVNRI-ONGXEEELSA-N 1 2 338.324 -2.205 20 5 EABDLO O=C(N[C@@H]1CC(=O)N(CC[NH+]2CCOCC2)C1)[C@H]1C[C@H]1[N+](=O)[O-] ZINC000363547355 414850688 /nfs/dbraw/zinc/85/06/88/414850688.db2.gz YFGHRGSYLHAYBI-GRYCIOLGSA-N 1 2 326.353 -1.299 20 5 EABDLO O=C(N[C@@H]1CC(=O)N(CC[NH+]2CCOCC2)C1)[C@@H]1C[C@H]1[N+](=O)[O-] ZINC000363547356 265031722 /nfs/dbraw/zinc/03/17/22/265031722.db2.gz YFGHRGSYLHAYBI-IJLUTSLNSA-N 1 2 326.353 -1.299 20 5 EABDLO O=C(N[C@@H]1CC(=O)N(CC[NH+]2CCOCC2)C1)[C@@H]1C[C@@H]1[N+](=O)[O-] ZINC000363547357 414854354 /nfs/dbraw/zinc/85/43/54/414854354.db2.gz YFGHRGSYLHAYBI-UTUOFQBUSA-N 1 2 326.353 -1.299 20 5 EABDLO O=C(N[C@@H]1CC(=O)N(CC[NH+]2CCOCC2)C1)[C@H]1C[C@@H]1[N+](=O)[O-] ZINC000363547358 414852209 /nfs/dbraw/zinc/85/22/09/414852209.db2.gz YFGHRGSYLHAYBI-WOPDTQHZSA-N 1 2 326.353 -1.299 20 5 EABDLO COCC(=O)N1CC[NH+](C[C@@H](O)Cn2cc([N+](=O)[O-])cn2)CC1 ZINC000438837727 265086441 /nfs/dbraw/zinc/08/64/41/265086441.db2.gz SRXGLCOVQDCLJO-GFCCVEGCSA-N 1 2 327.341 -1.057 20 5 EABDLO 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