smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(C)CC(CO)(C[NH+](C)C)C[NH+](C)C ZINC000001636917 383915033 /nfs/dbraw/zinc/91/50/33/383915033.db2.gz DHAJNMVHAHUQDU-UHFFFAOYSA-N 2 2 217.357 -0.350 40 0 BBABLP C[NH+]1CCN(C(=S)N2CC[NH+](C)CC2)CC1 ZINC000001649710 173073063 /nfs/dbraw/zinc/07/30/63/173073063.db2.gz YOQNUVVBKQRVKO-UHFFFAOYSA-N 2 2 242.392 -0.234 40 0 BBABLP C[NH2+]CCN(C)C(=[NH2+])C(=[NH2+])N(C)CC[NH2+]C ZINC000001716276 173351151 /nfs/dbraw/zinc/35/11/51/173351151.db2.gz VXTPUGHCAPMHGW-UHFFFAOYSA-N 4 2 228.344 -0.757 40 0 BBABLP [NH3+][C@@H]1[C@H]2CO[C@H](O2)[C@H]([NH+]2CCCCC2)[C@H]1O ZINC000012529619 351924100 /nfs/dbraw/zinc/92/41/00/351924100.db2.gz LSGIJENCKWZHBZ-MVCUBJFGSA-N 2 2 228.292 -0.716 40 0 biogenic,in-vitro BBABLP C[NH2+]CC(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000019487918 132249668 /nfs/dbraw/zinc/24/96/68/132249668.db2.gz QCQHLJDPVPZRHP-UHFFFAOYSA-N 2 2 234.303 -0.050 40 0 BBABLP C[NH+]1CCN(c2nc(C[NH3+])cc(=O)[nH]2)CC1 ZINC000019590107 132326057 /nfs/dbraw/zinc/32/60/57/132326057.db2.gz LPSMAVFIHRWWHU-UHFFFAOYSA-N 2 2 223.280 -0.607 40 0 BBABLP NC(=O)C1CC[NH+]([C@@H]2CCC[NH2+]C2)CC1 ZINC000019686353 181217398 /nfs/dbraw/zinc/21/73/98/181217398.db2.gz HXTJNQBGDPALDF-SNVBAGLBSA-N 2 2 211.309 -0.064 40 0 BBABLP NC(=O)C1CC[NH+]([C@H]2CCC[NH2+]C2)CC1 ZINC000019686355 181218123 /nfs/dbraw/zinc/21/81/23/181218123.db2.gz HXTJNQBGDPALDF-JTQLQIEISA-N 2 2 211.309 -0.064 40 0 BBABLP [NH3+]C[C@@H]1CCC[N@@H+](CC(=O)N2CCOCC2)C1 ZINC000019843056 385297825 /nfs/dbraw/zinc/29/78/25/385297825.db2.gz LXOJHBFJSUXDRV-NSHDSACASA-N 2 2 241.335 -0.484 40 0 BBABLP [NH3+]C[C@@H]1CCC[N@H+](CC(=O)N2CCOCC2)C1 ZINC000019843056 385297816 /nfs/dbraw/zinc/29/78/16/385297816.db2.gz LXOJHBFJSUXDRV-NSHDSACASA-N 2 2 241.335 -0.484 40 0 BBABLP [NH3+]C[C@H]1CCC[N@@H+](CC(=O)N2CCOCC2)C1 ZINC000019843057 385298074 /nfs/dbraw/zinc/29/80/74/385298074.db2.gz LXOJHBFJSUXDRV-LLVKDONJSA-N 2 2 241.335 -0.484 40 0 BBABLP [NH3+]C[C@H]1CCC[N@H+](CC(=O)N2CCOCC2)C1 ZINC000019843057 385298072 /nfs/dbraw/zinc/29/80/72/385298072.db2.gz LXOJHBFJSUXDRV-LLVKDONJSA-N 2 2 241.335 -0.484 40 0 BBABLP [NH3+]CCC[NH+]1CCN(C(=O)[C@@H]2CCCO2)CC1 ZINC000020181729 181380963 /nfs/dbraw/zinc/38/09/63/181380963.db2.gz UBRUSWRBXWLJGI-NSHDSACASA-N 2 2 241.335 -0.342 40 0 BBABLP [NH3+]CCC[NH+]1CCN(C(=O)[C@H]2CCCO2)CC1 ZINC000020181731 181381048 /nfs/dbraw/zinc/38/10/48/181381048.db2.gz UBRUSWRBXWLJGI-LLVKDONJSA-N 2 2 241.335 -0.342 40 0 BBABLP C[NH+](C)C[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1[NH+]1CCCC1 ZINC000020465059 388771816 /nfs/dbraw/zinc/77/18/16/388771816.db2.gz ZGMJCSLFRXGNDQ-NOOOWODRSA-N 2 2 244.335 -0.867 40 0 biogenic,in-vitro BBABLP c1cc2nc(c1)C[NH2+]CCNCC[NH2+]C2 ZINC000022579965 183377395 /nfs/dbraw/zinc/37/73/95/183377395.db2.gz LNMUPMQUMCDOKO-UHFFFAOYSA-N 2 2 206.293 -0.136 40 0 BBABLP [NH3+]CCn1ncc2c1nc[nH+]c2N1CCOCC1 ZINC000026421594 132333638 /nfs/dbraw/zinc/33/36/38/132333638.db2.gz GVSWYHWDRJZNQN-UHFFFAOYSA-N 2 2 248.290 -0.378 40 0 BBABLP C1CN2C(=N1)N1CC[NH+]=C1N1CC[NH+]=C21 ZINC000031636883 343222148 /nfs/dbraw/zinc/22/21/48/343222148.db2.gz KEJXVKYIGLPAHX-UHFFFAOYSA-N 2 2 204.237 -0.985 40 0 BBABLP C1C[NH+]2CCOCC[NH+](CCO1)CCOCC2 ZINC000034936286 343280746 /nfs/dbraw/zinc/28/07/46/343280746.db2.gz JITJIMMMQDJOHE-UHFFFAOYSA-N 2 2 244.335 -0.333 40 0 BBABLP [NH3+]C1CC[NH+](CC(=O)NC[C@H]2CCCO2)CC1 ZINC000036754644 181343725 /nfs/dbraw/zinc/34/37/25/181343725.db2.gz OABOQHZWIYZBJQ-LLVKDONJSA-N 2 2 241.335 -0.295 40 0 BBABLP [NH3+]C1CC[NH+](CC(=O)NC[C@@H]2CCCO2)CC1 ZINC000036754646 181343871 /nfs/dbraw/zinc/34/38/71/181343871.db2.gz OABOQHZWIYZBJQ-NSHDSACASA-N 2 2 241.335 -0.295 40 0 BBABLP COCCCNC(=O)C[NH+]1CCC([NH3+])CC1 ZINC000036754687 358047557 /nfs/dbraw/zinc/04/75/57/358047557.db2.gz IQEURCHEBJSWLS-UHFFFAOYSA-N 2 2 229.324 -0.438 40 0 BBABLP COCCNC(=O)C[NH+]1CCC([NH3+])CC1 ZINC000036754689 343779547 /nfs/dbraw/zinc/77/95/47/343779547.db2.gz YCBNAGXBTZBBPZ-UHFFFAOYSA-N 2 2 215.297 -0.828 40 0 BBABLP C[NH+]1CCN(c2cncc(NN)[nH+]2)CC1 ZINC000039957377 523927279 /nfs/dbraw/zinc/92/72/79/523927279.db2.gz CTEKNOCBIWMBKR-UHFFFAOYSA-N 2 2 208.269 -0.486 40 0 BBABLP C[NH+]1CCN(CCN2CC[NH+](C)CC2)CC1 ZINC000041247433 173081372 /nfs/dbraw/zinc/08/13/72/173081372.db2.gz SURKZLRVHBVHAC-UHFFFAOYSA-N 2 2 226.368 -0.519 40 0 BBABLP [NH3+]C[C@H]1CCC[N@H+]([C@@H]2CCS(=O)(=O)C2)C1 ZINC000044531525 385309073 /nfs/dbraw/zinc/30/90/73/385309073.db2.gz XLECKQNOKFKNQL-NXEZZACHSA-N 2 2 232.349 -0.156 40 0 BBABLP [NH3+]C[C@H]1CCC[N@@H+]([C@@H]2CCS(=O)(=O)C2)C1 ZINC000044531525 385309068 /nfs/dbraw/zinc/30/90/68/385309068.db2.gz XLECKQNOKFKNQL-NXEZZACHSA-N 2 2 232.349 -0.156 40 0 BBABLP [NH3+]C[C@@H]1CCC[N@H+]([C@@H]2CCS(=O)(=O)C2)C1 ZINC000044531527 385309648 /nfs/dbraw/zinc/30/96/48/385309648.db2.gz XLECKQNOKFKNQL-VHSXEESVSA-N 2 2 232.349 -0.156 40 0 BBABLP [NH3+]C[C@@H]1CCC[N@@H+]([C@@H]2CCS(=O)(=O)C2)C1 ZINC000044531527 385309644 /nfs/dbraw/zinc/30/96/44/385309644.db2.gz XLECKQNOKFKNQL-VHSXEESVSA-N 2 2 232.349 -0.156 40 0 BBABLP COCCNC(=O)C[N@H+]1CCC[C@H](C[NH3+])C1 ZINC000049278612 343595524 /nfs/dbraw/zinc/59/55/24/343595524.db2.gz DSEVETVNELCODP-SNVBAGLBSA-N 2 2 229.324 -0.580 40 0 BBABLP COCCNC(=O)C[N@@H+]1CCC[C@H](C[NH3+])C1 ZINC000049278612 343595523 /nfs/dbraw/zinc/59/55/23/343595523.db2.gz DSEVETVNELCODP-SNVBAGLBSA-N 2 2 229.324 -0.580 40 0 BBABLP COCCNC(=O)C[N@H+]1CCC[C@@H](C[NH3+])C1 ZINC000049278615 343782212 /nfs/dbraw/zinc/78/22/12/343782212.db2.gz DSEVETVNELCODP-JTQLQIEISA-N 2 2 229.324 -0.580 40 0 BBABLP COCCNC(=O)C[N@@H+]1CCC[C@@H](C[NH3+])C1 ZINC000049278615 343782210 /nfs/dbraw/zinc/78/22/10/343782210.db2.gz DSEVETVNELCODP-JTQLQIEISA-N 2 2 229.324 -0.580 40 0 BBABLP COCCCNC(=O)C[N@H+]1CCC[C@H](C[NH3+])C1 ZINC000049283161 174238591 /nfs/dbraw/zinc/23/85/91/174238591.db2.gz NVUSXBPYOISZEO-LLVKDONJSA-N 2 2 243.351 -0.190 40 0 BBABLP COCCCNC(=O)C[N@@H+]1CCC[C@H](C[NH3+])C1 ZINC000049283161 174238588 /nfs/dbraw/zinc/23/85/88/174238588.db2.gz NVUSXBPYOISZEO-LLVKDONJSA-N 2 2 243.351 -0.190 40 0 BBABLP COCCCNC(=O)C[N@H+]1CCC[C@@H](C[NH3+])C1 ZINC000049283163 174239137 /nfs/dbraw/zinc/23/91/37/174239137.db2.gz NVUSXBPYOISZEO-NSHDSACASA-N 2 2 243.351 -0.190 40 0 BBABLP COCCCNC(=O)C[N@@H+]1CCC[C@@H](C[NH3+])C1 ZINC000049283163 174239136 /nfs/dbraw/zinc/23/91/36/174239136.db2.gz NVUSXBPYOISZEO-NSHDSACASA-N 2 2 243.351 -0.190 40 0 BBABLP [NH3+]Cc1cc(N2CCS(=O)(=O)CC2)cc[nH+]1 ZINC000051397001 132360508 /nfs/dbraw/zinc/36/05/08/132360508.db2.gz RWPUKGLRLPKTQO-UHFFFAOYSA-N 2 2 241.316 -0.225 40 0 BBABLP COCCNc1cc(N2CC[NH2+]CC2)nc[nH+]1 ZINC000057330537 536895010 /nfs/dbraw/zinc/89/50/10/536895010.db2.gz XZEADORFTDOSLK-UHFFFAOYSA-N 2 2 237.307 -0.056 40 0 BBABLP C[NH+]1CCN(C(=O)C[NH+]2CCCC2)CC1 ZINC000060512660 350501014 /nfs/dbraw/zinc/50/10/14/350501014.db2.gz JWCSXEPDIVOSFO-UHFFFAOYSA-N 2 2 211.309 -0.144 40 0 BBABLP CC(C)(C)OC(=O)[C@H]([NH3+])COCCOCC[NH3+] ZINC000064219586 385247067 /nfs/dbraw/zinc/24/70/67/385247067.db2.gz XWABUYXLMPMDLR-SECBINFHSA-N 2 2 248.323 -0.353 40 0 BBABLP CC(C)(C)OC(=O)[C@@H]([NH3+])COCCOCC[NH3+] ZINC000064219587 385246849 /nfs/dbraw/zinc/24/68/49/385246849.db2.gz XWABUYXLMPMDLR-VIFPVBQESA-N 2 2 248.323 -0.353 40 0 BBABLP C[C@H]([NH2+]C1CC1)C(=O)N1CC[NH+](C)CC1 ZINC000064875578 370376245 /nfs/dbraw/zinc/37/62/45/370376245.db2.gz IHXKJPWXAGSROU-VIFPVBQESA-N 2 2 211.309 -0.099 40 0 BBABLP C[C@@H]([NH2+]C1CC1)C(=O)N1CC[NH+](C)CC1 ZINC000064875580 370376510 /nfs/dbraw/zinc/37/65/10/370376510.db2.gz IHXKJPWXAGSROU-SECBINFHSA-N 2 2 211.309 -0.099 40 0 BBABLP COCCNC(=O)[C@H]([NH3+])Cc1c[nH+]c[nH]1 ZINC000064875601 174327806 /nfs/dbraw/zinc/32/78/06/174327806.db2.gz DQUKGIGEMKLTSM-MRVPVSSYSA-N 2 2 212.253 -0.958 40 0 BBABLP COCCNC(=O)[C@@H]([NH3+])Cc1c[nH+]c[nH]1 ZINC000064875602 174325578 /nfs/dbraw/zinc/32/55/78/174325578.db2.gz DQUKGIGEMKLTSM-QMMMGPOBSA-N 2 2 212.253 -0.958 40 0 BBABLP C[NH+]1CCC([N@H+]2C[C@H]3NC(=O)CO[C@H]3C2)CC1 ZINC000067897017 388408322 /nfs/dbraw/zinc/40/83/22/388408322.db2.gz ZPYNIAVTLDDEME-MNOVXSKESA-N 2 2 239.319 -0.720 40 0 biogenic,in-vitro BBABLP C[NH+]1CCC([N@@H+]2C[C@H]3NC(=O)CO[C@H]3C2)CC1 ZINC000067897017 388408320 /nfs/dbraw/zinc/40/83/20/388408320.db2.gz ZPYNIAVTLDDEME-MNOVXSKESA-N 2 2 239.319 -0.720 40 0 biogenic,in-vitro BBABLP O[C@@H](Cn1cccn1)C[N@H+]1CCC[NH2+]CC1 ZINC000072209859 259315920 /nfs/dbraw/zinc/31/59/20/259315920.db2.gz JDHGBUOREDEXAP-LLVKDONJSA-N 2 2 224.308 -0.461 40 0 BBABLP O[C@@H](Cn1cccn1)C[N@@H+]1CCC[NH2+]CC1 ZINC000072209859 259315918 /nfs/dbraw/zinc/31/59/18/259315918.db2.gz JDHGBUOREDEXAP-LLVKDONJSA-N 2 2 224.308 -0.461 40 0 BBABLP O[C@H](Cn1cccn1)C[N@H+]1CCC[NH2+]CC1 ZINC000072209860 259316089 /nfs/dbraw/zinc/31/60/89/259316089.db2.gz JDHGBUOREDEXAP-NSHDSACASA-N 2 2 224.308 -0.461 40 0 BBABLP O[C@H](Cn1cccn1)C[N@@H+]1CCC[NH2+]CC1 ZINC000072209860 259316087 /nfs/dbraw/zinc/31/60/87/259316087.db2.gz JDHGBUOREDEXAP-NSHDSACASA-N 2 2 224.308 -0.461 40 0 BBABLP Cn1cc[nH+]c1C[C@@H]1CCC[N@H+]1CC(N)=O ZINC000072383237 384220469 /nfs/dbraw/zinc/22/04/69/384220469.db2.gz CLJMAKPFFBZBJZ-VIFPVBQESA-N 2 2 222.292 -0.088 40 0 BBABLP Cn1cc[nH+]c1C[C@@H]1CCC[N@@H+]1CC(N)=O ZINC000072383237 384220466 /nfs/dbraw/zinc/22/04/66/384220466.db2.gz CLJMAKPFFBZBJZ-VIFPVBQESA-N 2 2 222.292 -0.088 40 0 BBABLP Cn1cc[nH+]c1C[C@H]1CCC[N@H+]1CC(N)=O ZINC000072383238 384220321 /nfs/dbraw/zinc/22/03/21/384220321.db2.gz CLJMAKPFFBZBJZ-SECBINFHSA-N 2 2 222.292 -0.088 40 0 BBABLP Cn1cc[nH+]c1C[C@H]1CCC[N@@H+]1CC(N)=O ZINC000072383238 384220318 /nfs/dbraw/zinc/22/03/18/384220318.db2.gz CLJMAKPFFBZBJZ-SECBINFHSA-N 2 2 222.292 -0.088 40 0 BBABLP Cc1cc(N)nc(N2CC[NH+](CCO)CC2)[nH+]1 ZINC000074934102 631246592 /nfs/dbraw/zinc/24/65/92/631246592.db2.gz NGTDUQVWAGYWFZ-UHFFFAOYSA-N 2 2 237.307 -0.518 40 0 BBABLP Nc1cc(NCC[NH+]2CCOCC2)nc[nH+]1 ZINC000082426451 345909024 /nfs/dbraw/zinc/90/90/24/345909024.db2.gz SKNSLDVTXMYNCL-UHFFFAOYSA-N 2 2 223.280 -0.197 40 0 BBABLP COCC[NH+]1CCN(C(=O)[C@H](C)[NH3+])CC1 ZINC000083960776 384756986 /nfs/dbraw/zinc/75/69/86/384756986.db2.gz BUCYJDSJWZTTKA-VIFPVBQESA-N 2 2 215.297 -0.876 40 0 BBABLP COCC[NH+]1CCN(C(=O)[C@@H](C)[NH3+])CC1 ZINC000083960777 384756263 /nfs/dbraw/zinc/75/62/63/384756263.db2.gz BUCYJDSJWZTTKA-SECBINFHSA-N 2 2 215.297 -0.876 40 0 BBABLP COCC[NH+]1CCN(C(=O)[C@@H]2CCC[NH2+]2)CC1 ZINC000083960783 384757222 /nfs/dbraw/zinc/75/72/22/384757222.db2.gz AIEFAGHUNBFDCV-NSHDSACASA-N 2 2 241.335 -0.471 40 0 BBABLP COCC[NH+]1CCN(C(=O)[C@H]2CCC[NH2+]2)CC1 ZINC000083960785 384756284 /nfs/dbraw/zinc/75/62/84/384756284.db2.gz AIEFAGHUNBFDCV-LLVKDONJSA-N 2 2 241.335 -0.471 40 0 BBABLP Cc1[nH]c(=O)[nH]c(=O)c1C[N@H+]1CCC[NH2+]CC1 ZINC000090397515 384043941 /nfs/dbraw/zinc/04/39/41/384043941.db2.gz XJEHITCGSRPPFD-UHFFFAOYSA-N 2 2 238.291 -0.833 40 0 BBABLP Cc1[nH]c(=O)[nH]c(=O)c1C[N@@H+]1CCC[NH2+]CC1 ZINC000090397515 384043935 /nfs/dbraw/zinc/04/39/35/384043935.db2.gz XJEHITCGSRPPFD-UHFFFAOYSA-N 2 2 238.291 -0.833 40 0 BBABLP C[NH+]1CCN(Cc2c[nH+]c3n2CC[NH2+]CC3)CC1 ZINC000096196928 173091114 /nfs/dbraw/zinc/09/11/14/173091114.db2.gz MOOFRZCCIVPUOS-UHFFFAOYSA-N 3 2 249.362 -0.224 40 0 BBABLP CN(C)C(=O)C[N@H+]1CCC[C@]2(C[NH2+]CCO2)C1 ZINC000096226758 172364862 /nfs/dbraw/zinc/36/48/62/172364862.db2.gz NMZVEZVIDDIYMN-LBPRGKRZSA-N 2 2 241.335 -0.471 40 0 BBABLP CN(C)C(=O)C[N@@H+]1CCC[C@]2(C[NH2+]CCO2)C1 ZINC000096226758 172364859 /nfs/dbraw/zinc/36/48/59/172364859.db2.gz NMZVEZVIDDIYMN-LBPRGKRZSA-N 2 2 241.335 -0.471 40 0 BBABLP CN(C)C(=O)C[N@H+]1CCC[C@@]2(C[NH2+]CCO2)C1 ZINC000096226759 172365845 /nfs/dbraw/zinc/36/58/45/172365845.db2.gz NMZVEZVIDDIYMN-GFCCVEGCSA-N 2 2 241.335 -0.471 40 0 BBABLP CN(C)C(=O)C[N@@H+]1CCC[C@@]2(C[NH2+]CCO2)C1 ZINC000096226759 172365844 /nfs/dbraw/zinc/36/58/44/172365844.db2.gz NMZVEZVIDDIYMN-GFCCVEGCSA-N 2 2 241.335 -0.471 40 0 BBABLP CCN1C(=O)C[NH+]=C1N1CCC([NH3+])CC1 ZINC000096517165 343757388 /nfs/dbraw/zinc/75/73/88/343757388.db2.gz DGDGEEBNLSKOCE-UHFFFAOYSA-N 2 2 210.281 -0.372 40 0 BBABLP C[NH+]1CCC([NH+]2CCN(CC[NH3+])CC2)CC1 ZINC000096523731 385267893 /nfs/dbraw/zinc/26/78/93/385267893.db2.gz OABRGIQGQBMAAO-UHFFFAOYSA-N 3 2 226.368 -0.343 40 0 BBABLP C[NH2+]CCN1CC[NH+](C2CC[NH+](C)CC2)CC1 ZINC000096523952 173354205 /nfs/dbraw/zinc/35/42/05/173354205.db2.gz NZXYQSRNJUEQMV-UHFFFAOYSA-N 3 2 240.395 -0.082 40 0 BBABLP CN(C)c1[nH+]cnc2c1cnn2CC[NH3+] ZINC000096524250 385274433 /nfs/dbraw/zinc/27/44/33/385274433.db2.gz KNBWPNMTWFEFRK-UHFFFAOYSA-N 2 2 206.253 -0.149 40 0 BBABLP COCCNc1[nH+]cnc2c1cnn2CC[NH3+] ZINC000096524253 174342611 /nfs/dbraw/zinc/34/26/11/174342611.db2.gz PLCZCAYDLHODJT-UHFFFAOYSA-N 2 2 236.279 -0.157 40 0 BBABLP CS(=O)(=O)NCc1c[nH+]c2n1CC[NH2+]CC2 ZINC000106693237 388615863 /nfs/dbraw/zinc/61/58/63/388615863.db2.gz XYJNQYXUMVHJMO-UHFFFAOYSA-N 2 2 244.320 -0.922 40 0 BBABLP C[NH+]1CCN(Cc2cn3c(n2)C[NH2+]CC3)CC1 ZINC000107491950 173089865 /nfs/dbraw/zinc/08/98/65/173089865.db2.gz AAPZAELHBIYZQX-UHFFFAOYSA-N 2 2 235.335 -0.266 40 0 BBABLP CNc1cc(N2CC[NH+](CCO)CC2)nc[nH+]1 ZINC000129237431 343787883 /nfs/dbraw/zinc/78/78/83/343787883.db2.gz RVTGYBKUVRDIQO-UHFFFAOYSA-N 2 2 237.307 -0.367 40 0 BBABLP COCC[NH+]1CCN(c2cc(N)[nH+]cn2)CC1 ZINC000144173783 360527995 /nfs/dbraw/zinc/52/79/95/360527995.db2.gz VACQGYOKWDYLEX-UHFFFAOYSA-N 2 2 237.307 -0.173 40 0 BBABLP CC(C)(C[NH3+])[NH2+]CC(=O)N1CCC[C@H]1C#N ZINC000166124691 355300537 /nfs/dbraw/zinc/30/05/37/355300537.db2.gz INESFTOSFRZYTN-VIFPVBQESA-N 2 2 224.308 -0.172 40 0 BBABLP C[NH+]1CCN(CC(=O)N2CC[NH+](C)CC2)CC1 ZINC000193412966 387142764 /nfs/dbraw/zinc/14/27/64/387142764.db2.gz BYCGDAAKKJQUCV-UHFFFAOYSA-N 2 2 240.351 -0.992 40 0 BBABLP C[NH2+]CC(=O)N1CCOC[C@H]1c1[nH]cc(C)[nH+]1 ZINC000205691019 348575994 /nfs/dbraw/zinc/57/59/94/348575994.db2.gz HIIDYFNSDKPTTP-VIFPVBQESA-N 2 2 238.291 -0.163 40 0 BBABLP C[NH2+]CC(=O)N1CCOC[C@@H]1c1[nH]cc(C)[nH+]1 ZINC000205691035 368358619 /nfs/dbraw/zinc/35/86/19/368358619.db2.gz HIIDYFNSDKPTTP-SECBINFHSA-N 2 2 238.291 -0.163 40 0 BBABLP Cc1cc(N2CCOCC2)nc(NCC[NH3+])[nH+]1 ZINC000217507560 388570016 /nfs/dbraw/zinc/57/00/16/388570016.db2.gz IINCGSRIAZGCMM-UHFFFAOYSA-N 2 2 237.307 -0.008 40 0 BBABLP [NH3+]CCNc1cc(N2CCOCC2)[nH+]cn1 ZINC000217512225 388569891 /nfs/dbraw/zinc/56/98/91/388569891.db2.gz XTJTUUWCCVWACN-UHFFFAOYSA-N 2 2 223.280 -0.316 40 0 BBABLP [NH3+]Cc1c[nH+]ccc1N1CCNC(=O)C1 ZINC000217732325 388379752 /nfs/dbraw/zinc/37/97/52/388379752.db2.gz JOYKMBZREJMNGY-UHFFFAOYSA-N 2 2 206.249 -0.524 40 0 BBABLP CCS(=O)(=O)[C@@H]1CC[C@@]([NH3+])(C[NH3+])C1 ZINC000217947918 388574957 /nfs/dbraw/zinc/57/49/57/388574957.db2.gz KHUOBGBCWDOVCA-SFYZADRCSA-N 2 2 206.311 -0.370 40 0 BBABLP CCS(=O)(=O)[C@H]1CC[C@@]([NH3+])(C[NH3+])C1 ZINC000217948009 388384230 /nfs/dbraw/zinc/38/42/30/388384230.db2.gz KHUOBGBCWDOVCA-YUMQZZPRSA-N 2 2 206.311 -0.370 40 0 BBABLP CCS(=O)(=O)[C@@H]1CC[C@]([NH3+])(C[NH3+])C1 ZINC000217948095 388574395 /nfs/dbraw/zinc/57/43/95/388574395.db2.gz KHUOBGBCWDOVCA-HTQZYQBOSA-N 2 2 206.311 -0.370 40 0 BBABLP CCS(=O)(=O)[C@H]1CC[C@]([NH3+])(C[NH3+])C1 ZINC000217948165 388384061 /nfs/dbraw/zinc/38/40/61/388384061.db2.gz KHUOBGBCWDOVCA-JGVFFNPUSA-N 2 2 206.311 -0.370 40 0 BBABLP COCCNC(=O)[C@@H]1C[N@@H+](C)Cc2c[nH+]cn21 ZINC000248094416 174326755 /nfs/dbraw/zinc/32/67/55/174326755.db2.gz XFCGAIDCXPULIM-JTQLQIEISA-N 2 2 238.291 -0.368 40 0 BBABLP COCCNC(=O)[C@@H]1C[N@H+](C)Cc2c[nH+]cn21 ZINC000248094416 174326754 /nfs/dbraw/zinc/32/67/54/174326754.db2.gz XFCGAIDCXPULIM-JTQLQIEISA-N 2 2 238.291 -0.368 40 0 BBABLP COCCNC(=O)[C@H]1C[N@@H+](C)Cc2c[nH+]cn21 ZINC000248094420 174327293 /nfs/dbraw/zinc/32/72/93/174327293.db2.gz XFCGAIDCXPULIM-SNVBAGLBSA-N 2 2 238.291 -0.368 40 0 BBABLP COCCNC(=O)[C@H]1C[N@H+](C)Cc2c[nH+]cn21 ZINC000248094420 174327291 /nfs/dbraw/zinc/32/72/91/174327291.db2.gz XFCGAIDCXPULIM-SNVBAGLBSA-N 2 2 238.291 -0.368 40 0 BBABLP [NH3+]C[C@@H]1CCC[N@H+]([C@H]2CCS(=O)(=O)C2)C1 ZINC000251529256 343124905 /nfs/dbraw/zinc/12/49/05/343124905.db2.gz XLECKQNOKFKNQL-UWVGGRQHSA-N 2 2 232.349 -0.156 40 0 BBABLP [NH3+]C[C@@H]1CCC[N@@H+]([C@H]2CCS(=O)(=O)C2)C1 ZINC000251529256 343124903 /nfs/dbraw/zinc/12/49/03/343124903.db2.gz XLECKQNOKFKNQL-UWVGGRQHSA-N 2 2 232.349 -0.156 40 0 BBABLP [NH3+]C[C@H]1CCC[N@H+]([C@H]2CCS(=O)(=O)C2)C1 ZINC000251529275 345504543 /nfs/dbraw/zinc/50/45/43/345504543.db2.gz XLECKQNOKFKNQL-ZJUUUORDSA-N 2 2 232.349 -0.156 40 0 BBABLP [NH3+]C[C@H]1CCC[N@@H+]([C@H]2CCS(=O)(=O)C2)C1 ZINC000251529275 345504540 /nfs/dbraw/zinc/50/45/40/345504540.db2.gz XLECKQNOKFKNQL-ZJUUUORDSA-N 2 2 232.349 -0.156 40 0 BBABLP [NH3+][C@@H]1C[C@H]2Oc3ccc[nH+]c3N[C@H]2[C@@H]1O ZINC000257200373 385753085 /nfs/dbraw/zinc/75/30/85/385753085.db2.gz ACZWTWNLDPMNKT-ZOQUXTDFSA-N 2 2 207.233 -0.285 40 0 BBABLP [NH3+][C@@H]1C[C@H](O)[C@H](O)[C@H]1[N@@H+]1CCc2ccccc2C1 ZINC000257207217 388697972 /nfs/dbraw/zinc/69/79/72/388697972.db2.gz BGVJHGSMVMWPIT-RFGFWPKPSA-N 2 2 248.326 -0.134 40 0 BBABLP Nc1nc2c(c(N)[nH+]1)CC1(CC[NH2+]CC1)O2 ZINC000257220286 385753151 /nfs/dbraw/zinc/75/31/51/385753151.db2.gz DKGTWGARQDPAHL-UHFFFAOYSA-N 2 2 221.264 -0.302 40 0 BBABLP Nc1nc(N)c2c([nH+]1)OC1(C2)CC[NH2+]CC1 ZINC000257220286 385753147 /nfs/dbraw/zinc/75/31/47/385753147.db2.gz DKGTWGARQDPAHL-UHFFFAOYSA-N 2 2 221.264 -0.302 40 0 BBABLP [NH3+]CC(=O)N[C@@H]1CCC[C@@H](n2cc[nH+]c2)[C@@H]1O ZINC000257227251 181353201 /nfs/dbraw/zinc/35/32/01/181353201.db2.gz FOHYQRYTTJDMSD-FXPVBKGRSA-N 2 2 238.291 -0.588 40 0 BBABLP CC[NH2+]C[C@]1(C)Cc2c(nc(N)[nH+]c2N)O1 ZINC000257230936 170123243 /nfs/dbraw/zinc/12/32/43/170123243.db2.gz GENYLPFDONWLAM-JTQLQIEISA-N 2 2 223.280 -0.056 40 0 BBABLP CC[NH2+]C[C@@]1(C)Cc2c(nc(N)[nH+]c2N)O1 ZINC000257230937 170120866 /nfs/dbraw/zinc/12/08/66/170120866.db2.gz GENYLPFDONWLAM-SNVBAGLBSA-N 2 2 223.280 -0.056 40 0 BBABLP C[NH+](C)[C@@H]1CN(C(=O)Cc2c[nH+]c[nH]2)C[C@H]1O ZINC000257256140 385758556 /nfs/dbraw/zinc/75/85/56/385758556.db2.gz KKGBPCPJXAAVJJ-NXEZZACHSA-N 2 2 238.291 -0.915 40 0 BBABLP Nc1nc2c(c(N)[nH+]1)C[C@@]1(CC[NH2+]C1)O2 ZINC000257263164 385759027 /nfs/dbraw/zinc/75/90/27/385759027.db2.gz LORNRBNLWAYJRA-SECBINFHSA-N 2 2 207.237 -0.692 40 0 BBABLP Nc1nc2c(c(N)[nH+]1)C[C@]1(CC[NH2+]C1)O2 ZINC000257263165 385757470 /nfs/dbraw/zinc/75/74/70/385757470.db2.gz LORNRBNLWAYJRA-VIFPVBQESA-N 2 2 207.237 -0.692 40 0 BBABLP C[NH2+][C@@H]1CC[C@@H]([NH+]2CCOCC2)[C@@H]1O ZINC000257273073 388698248 /nfs/dbraw/zinc/69/82/48/388698248.db2.gz NFDNZYFNKAOIKF-OPRDCNLKSA-N 2 2 200.282 -0.570 40 0 BBABLP C[NH+](C)[C@@H]1CN(C(=O)Cn2cc[nH+]c2)C[C@H]1O ZINC000257289302 385760099 /nfs/dbraw/zinc/76/00/99/385760099.db2.gz PYAKMSNESSTDLD-NXEZZACHSA-N 2 2 238.291 -0.984 40 0 BBABLP [NH3+][C@@H]1CC[C@H](O)[C@H](O)[C@H]1[NH+]1CCCCC1 ZINC000257309128 385761928 /nfs/dbraw/zinc/76/19/28/385761928.db2.gz TZRAPYIRTIWUAR-RCWTZXSCSA-N 2 2 214.309 -0.316 40 0 BBABLP [NH3+]CC(=O)N1CC[C@H](O)[C@@H](n2cc[nH+]c2)CC1 ZINC000257320561 181349261 /nfs/dbraw/zinc/34/92/61/181349261.db2.gz VXJFHNCSZPQWSK-UWVGGRQHSA-N 2 2 238.291 -0.634 40 0 BBABLP [NH3+][C@@H]1CCC[C@@H]([NH+]2CCOCC2)[C@@H]1O ZINC000257337255 385765619 /nfs/dbraw/zinc/76/56/19/385765619.db2.gz YSAYCOAKBBIGAC-OPRDCNLKSA-N 2 2 200.282 -0.441 40 0 BBABLP OCC[NH+]1CCC([NH+]2CCOCC2)CC1 ZINC000257772383 345782017 /nfs/dbraw/zinc/78/20/17/345782017.db2.gz OSYXEMIMKCVIRC-UHFFFAOYSA-N 2 2 214.309 -0.225 40 0 BBABLP O=c1cc(Cn2cc[nH+]c2)nc2n1CCC[NH2+]C2 ZINC000306137634 385991258 /nfs/dbraw/zinc/99/12/58/385991258.db2.gz RBZACXZDMZFSLY-UHFFFAOYSA-N 2 2 245.286 -0.019 40 0 BBABLP [NH3+]CC[NH+]1CCC2(CC1)C[C@@H](O)CCO2 ZINC000409423807 343816424 /nfs/dbraw/zinc/81/64/24/343816424.db2.gz AOESGYBAXJFRKU-JTQLQIEISA-N 2 2 214.309 -0.049 40 0 BBABLP [NH3+]CC[NH+]1CCC2(CC1)C[C@H](O)CCO2 ZINC000409423809 343816244 /nfs/dbraw/zinc/81/62/44/343816244.db2.gz AOESGYBAXJFRKU-SNVBAGLBSA-N 2 2 214.309 -0.049 40 0 BBABLP C[C@@H]1Cn2nc(CO)cc2C[N@H+]1CCC[NH3+] ZINC000409425515 343819933 /nfs/dbraw/zinc/81/99/33/343819933.db2.gz ALLHFHDYXLTTCB-SECBINFHSA-N 2 2 224.308 -0.072 40 0 BBABLP C[C@@H]1Cn2nc(CO)cc2C[N@@H+]1CCC[NH3+] ZINC000409425515 343819931 /nfs/dbraw/zinc/81/99/31/343819931.db2.gz ALLHFHDYXLTTCB-SECBINFHSA-N 2 2 224.308 -0.072 40 0 BBABLP C[C@H]1Cn2nc(CO)cc2C[N@H+]1CCC[NH3+] ZINC000409425516 343819695 /nfs/dbraw/zinc/81/96/95/343819695.db2.gz ALLHFHDYXLTTCB-VIFPVBQESA-N 2 2 224.308 -0.072 40 0 BBABLP C[C@H]1Cn2nc(CO)cc2C[N@@H+]1CCC[NH3+] ZINC000409425516 343819694 /nfs/dbraw/zinc/81/96/94/343819694.db2.gz ALLHFHDYXLTTCB-VIFPVBQESA-N 2 2 224.308 -0.072 40 0 BBABLP [NH2+]=C(CN1C[C@@H](O)[C@H](n2cc[nH+]c2)C1)NO ZINC000409426978 343799409 /nfs/dbraw/zinc/79/94/09/343799409.db2.gz DKYRUPQCTARDFY-HTQZYQBOSA-N 2 2 225.252 -0.943 40 0 BBABLP [NH2+]=C(CN1C[C@@H](O)[C@@H](n2cc[nH+]c2)C1)NO ZINC000409426982 343799389 /nfs/dbraw/zinc/79/93/89/343799389.db2.gz DKYRUPQCTARDFY-JGVFFNPUSA-N 2 2 225.252 -0.943 40 0 BBABLP [NH2+]=C(CN1C[C@@H](n2cc[nH+]c2)[C@@H](O)C1)NO ZINC000409426983 343799534 /nfs/dbraw/zinc/79/95/34/343799534.db2.gz DKYRUPQCTARDFY-SFYZADRCSA-N 2 2 225.252 -0.943 40 0 BBABLP [NH2+]=C(CN1C[C@H](O)[C@@H](n2cc[nH+]c2)C1)NO ZINC000409426985 343799510 /nfs/dbraw/zinc/79/95/10/343799510.db2.gz DKYRUPQCTARDFY-YUMQZZPRSA-N 2 2 225.252 -0.943 40 0 BBABLP CO[C@@H]1CN(CC[NH3+])C[C@H]1n1cc[nH+]c1 ZINC000409427894 343802238 /nfs/dbraw/zinc/80/22/38/343802238.db2.gz FUACIPXFYSEXGC-NXEZZACHSA-N 2 2 210.281 -0.287 40 0 BBABLP CO[C@H]1CN(CC[NH3+])C[C@@H]1n1cc[nH+]c1 ZINC000409427902 343802221 /nfs/dbraw/zinc/80/22/21/343802221.db2.gz FUACIPXFYSEXGC-UWVGGRQHSA-N 2 2 210.281 -0.287 40 0 BBABLP CO[C@@H]1CN(CC[NH3+])C[C@@H]1n1cc[nH+]c1 ZINC000409427903 343802088 /nfs/dbraw/zinc/80/20/88/343802088.db2.gz FUACIPXFYSEXGC-VHSXEESVSA-N 2 2 210.281 -0.287 40 0 BBABLP CO[C@H]1CN(CC[NH3+])C[C@H]1n1cc[nH+]c1 ZINC000409427904 343801952 /nfs/dbraw/zinc/80/19/52/343801952.db2.gz FUACIPXFYSEXGC-ZJUUUORDSA-N 2 2 210.281 -0.287 40 0 BBABLP CO[C@@H]1C[N@@H+](CCO)C[C@H]1n1cc[nH+]c1 ZINC000409427925 343802006 /nfs/dbraw/zinc/80/20/06/343802006.db2.gz FUSLCGWROFNZFP-NXEZZACHSA-N 2 2 211.265 -0.253 40 0 BBABLP CO[C@@H]1C[N@H+](CCO)C[C@H]1n1cc[nH+]c1 ZINC000409427925 343802004 /nfs/dbraw/zinc/80/20/04/343802004.db2.gz FUSLCGWROFNZFP-NXEZZACHSA-N 2 2 211.265 -0.253 40 0 BBABLP CO[C@H]1C[N@@H+](CCO)C[C@@H]1n1cc[nH+]c1 ZINC000409427927 343802035 /nfs/dbraw/zinc/80/20/35/343802035.db2.gz FUSLCGWROFNZFP-UWVGGRQHSA-N 2 2 211.265 -0.253 40 0 BBABLP CO[C@H]1C[N@H+](CCO)C[C@@H]1n1cc[nH+]c1 ZINC000409427927 343802033 /nfs/dbraw/zinc/80/20/33/343802033.db2.gz FUSLCGWROFNZFP-UWVGGRQHSA-N 2 2 211.265 -0.253 40 0 BBABLP CO[C@@H]1C[N@@H+](CCO)C[C@@H]1n1cc[nH+]c1 ZINC000409427928 343802295 /nfs/dbraw/zinc/80/22/95/343802295.db2.gz FUSLCGWROFNZFP-VHSXEESVSA-N 2 2 211.265 -0.253 40 0 BBABLP CO[C@@H]1C[N@H+](CCO)C[C@@H]1n1cc[nH+]c1 ZINC000409427928 343802294 /nfs/dbraw/zinc/80/22/94/343802294.db2.gz FUSLCGWROFNZFP-VHSXEESVSA-N 2 2 211.265 -0.253 40 0 BBABLP CO[C@H]1C[N@@H+](CCO)C[C@H]1n1cc[nH+]c1 ZINC000409427929 343802178 /nfs/dbraw/zinc/80/21/78/343802178.db2.gz FUSLCGWROFNZFP-ZJUUUORDSA-N 2 2 211.265 -0.253 40 0 BBABLP CO[C@H]1C[N@H+](CCO)C[C@H]1n1cc[nH+]c1 ZINC000409427929 343802175 /nfs/dbraw/zinc/80/21/75/343802175.db2.gz FUSLCGWROFNZFP-ZJUUUORDSA-N 2 2 211.265 -0.253 40 0 BBABLP CO[C@@H]1CN(C(N)=[NH2+])C[C@H]1n1cc[nH+]c1 ZINC000409427935 343802118 /nfs/dbraw/zinc/80/21/18/343802118.db2.gz FVCTULOLZDVXJD-HTQZYQBOSA-N 2 2 209.253 -0.352 40 0 BBABLP CO[C@@H]1CN(C(N)=[NH2+])C[C@@H]1n1cc[nH+]c1 ZINC000409427936 343802201 /nfs/dbraw/zinc/80/22/01/343802201.db2.gz FVCTULOLZDVXJD-JGVFFNPUSA-N 2 2 209.253 -0.352 40 0 BBABLP CO[C@H]1CN(C(N)=[NH2+])C[C@H]1n1cc[nH+]c1 ZINC000409427939 343802332 /nfs/dbraw/zinc/80/23/32/343802332.db2.gz FVCTULOLZDVXJD-SFYZADRCSA-N 2 2 209.253 -0.352 40 0 BBABLP CO[C@H]1CN(C(N)=[NH2+])C[C@@H]1n1cc[nH+]c1 ZINC000409427941 343802249 /nfs/dbraw/zinc/80/22/49/343802249.db2.gz FVCTULOLZDVXJD-YUMQZZPRSA-N 2 2 209.253 -0.352 40 0 BBABLP Cc1cc(N2CCC2)nc(NCC[NH3+])[nH+]1 ZINC000409428886 412322298 /nfs/dbraw/zinc/32/22/98/412322298.db2.gz POPILTLAEWFHSZ-UHFFFAOYSA-N 2 2 207.281 0.366 40 0 BBABLP CN(CCO)c1cc(N2CC[NH2+]CC2)nc[nH+]1 ZINC000409429460 343805778 /nfs/dbraw/zinc/80/57/78/343805778.db2.gz LGLTWYGVFFSAOT-UHFFFAOYSA-N 2 2 237.307 -0.685 40 0 BBABLP COC1CN(c2cc(NCC[NH3+])nc[nH+]2)C1 ZINC000409429732 343806602 /nfs/dbraw/zinc/80/66/02/343806602.db2.gz SCNGWOHYZHLIGV-UHFFFAOYSA-N 2 2 223.280 -0.318 40 0 BBABLP Cc1cc(NC2CC2)nc(NCC[NH3+])[nH+]1 ZINC000409430907 385328345 /nfs/dbraw/zinc/32/83/45/385328345.db2.gz XHHSIMOEIWXEKW-UHFFFAOYSA-N 2 2 207.281 -0.426 40 0 BBABLP OC1CN(c2cc(N3CC[NH2+]CC3)nc[nH+]2)C1 ZINC000409431622 343824020 /nfs/dbraw/zinc/82/40/20/343824020.db2.gz XUTIGXBBBRGMTQ-UHFFFAOYSA-N 2 2 235.291 -0.933 40 0 BBABLP O[C@H]1C[N@H+](C2CC[NH2+]CC2)C[C@H]1n1cc[nH+]c1 ZINC000409431716 343822298 /nfs/dbraw/zinc/82/22/98/343822298.db2.gz KCNVGLCSIWLOHG-NEPJUHHUSA-N 3 2 236.319 -0.147 40 0 BBABLP O[C@H]1C[N@@H+](C2CC[NH2+]CC2)C[C@H]1n1cc[nH+]c1 ZINC000409431716 343822297 /nfs/dbraw/zinc/82/22/97/343822297.db2.gz KCNVGLCSIWLOHG-NEPJUHHUSA-N 3 2 236.319 -0.147 40 0 BBABLP O[C@@H]1C[N@H+](C2CC[NH2+]CC2)C[C@@H]1n1cc[nH+]c1 ZINC000409431717 343822680 /nfs/dbraw/zinc/82/26/80/343822680.db2.gz KCNVGLCSIWLOHG-NWDGAFQWSA-N 3 2 236.319 -0.147 40 0 BBABLP O[C@@H]1C[N@@H+](C2CC[NH2+]CC2)C[C@@H]1n1cc[nH+]c1 ZINC000409431717 343822678 /nfs/dbraw/zinc/82/26/78/343822678.db2.gz KCNVGLCSIWLOHG-NWDGAFQWSA-N 3 2 236.319 -0.147 40 0 BBABLP O[C@H]1C[N@H+](C2CC[NH2+]CC2)C[C@@H]1n1cc[nH+]c1 ZINC000409431718 343822448 /nfs/dbraw/zinc/82/24/48/343822448.db2.gz KCNVGLCSIWLOHG-RYUDHWBXSA-N 3 2 236.319 -0.147 40 0 BBABLP O[C@H]1C[N@@H+](C2CC[NH2+]CC2)C[C@@H]1n1cc[nH+]c1 ZINC000409431718 343822445 /nfs/dbraw/zinc/82/24/45/343822445.db2.gz KCNVGLCSIWLOHG-RYUDHWBXSA-N 3 2 236.319 -0.147 40 0 BBABLP O[C@@H]1C[N@H+](C2CC[NH2+]CC2)C[C@H]1n1cc[nH+]c1 ZINC000409431719 343822436 /nfs/dbraw/zinc/82/24/36/343822436.db2.gz KCNVGLCSIWLOHG-VXGBXAGGSA-N 3 2 236.319 -0.147 40 0 BBABLP O[C@@H]1C[N@@H+](C2CC[NH2+]CC2)C[C@H]1n1cc[nH+]c1 ZINC000409431719 343822433 /nfs/dbraw/zinc/82/24/33/343822433.db2.gz KCNVGLCSIWLOHG-VXGBXAGGSA-N 3 2 236.319 -0.147 40 0 BBABLP [NH3+]CCC[N@H+]1C[C@@H](O)[C@H](n2cc[nH+]c2)C1 ZINC000409432009 343824542 /nfs/dbraw/zinc/82/45/42/343824542.db2.gz KLQVJLFIXFCXTO-NXEZZACHSA-N 3 2 210.281 -0.551 40 0 BBABLP [NH3+]CCC[N@@H+]1C[C@@H](O)[C@H](n2cc[nH+]c2)C1 ZINC000409432009 343824541 /nfs/dbraw/zinc/82/45/41/343824541.db2.gz KLQVJLFIXFCXTO-NXEZZACHSA-N 3 2 210.281 -0.551 40 0 BBABLP [NH3+]CCC[N@H+]1C[C@H](O)[C@@H](n2cc[nH+]c2)C1 ZINC000409432012 343824551 /nfs/dbraw/zinc/82/45/51/343824551.db2.gz KLQVJLFIXFCXTO-UWVGGRQHSA-N 3 2 210.281 -0.551 40 0 BBABLP [NH3+]CCC[N@@H+]1C[C@H](O)[C@@H](n2cc[nH+]c2)C1 ZINC000409432012 343824550 /nfs/dbraw/zinc/82/45/50/343824550.db2.gz KLQVJLFIXFCXTO-UWVGGRQHSA-N 3 2 210.281 -0.551 40 0 BBABLP [NH3+]CCC[N@H+]1C[C@@H](O)[C@@H](n2cc[nH+]c2)C1 ZINC000409432014 343824603 /nfs/dbraw/zinc/82/46/03/343824603.db2.gz KLQVJLFIXFCXTO-VHSXEESVSA-N 3 2 210.281 -0.551 40 0 BBABLP [NH3+]CCC[N@@H+]1C[C@@H](O)[C@@H](n2cc[nH+]c2)C1 ZINC000409432014 343824601 /nfs/dbraw/zinc/82/46/01/343824601.db2.gz KLQVJLFIXFCXTO-VHSXEESVSA-N 3 2 210.281 -0.551 40 0 BBABLP [NH3+]CCC[N@@H+]1C[C@@H](n2cc[nH+]c2)[C@@H](O)C1 ZINC000409432015 343824411 /nfs/dbraw/zinc/82/44/11/343824411.db2.gz KLQVJLFIXFCXTO-ZJUUUORDSA-N 3 2 210.281 -0.551 40 0 BBABLP [NH3+]CCC[N@H+]1C[C@@H](n2cc[nH+]c2)[C@@H](O)C1 ZINC000409432015 343824409 /nfs/dbraw/zinc/82/44/09/343824409.db2.gz KLQVJLFIXFCXTO-ZJUUUORDSA-N 3 2 210.281 -0.551 40 0 BBABLP [NH3+]CC[N@H+]1CC[C@]2(C1)C[C@H](O)CCO2 ZINC000409432291 343826136 /nfs/dbraw/zinc/82/61/36/343826136.db2.gz KZTRMRCEXYEGRA-NXEZZACHSA-N 2 2 200.282 -0.439 40 0 BBABLP [NH3+]CC[N@@H+]1CC[C@]2(C1)C[C@H](O)CCO2 ZINC000409432291 343826135 /nfs/dbraw/zinc/82/61/35/343826135.db2.gz KZTRMRCEXYEGRA-NXEZZACHSA-N 2 2 200.282 -0.439 40 0 BBABLP [NH3+]CC[N@H+]1CC[C@@]2(C1)C[C@@H](O)CCO2 ZINC000409432292 343826212 /nfs/dbraw/zinc/82/62/12/343826212.db2.gz KZTRMRCEXYEGRA-UWVGGRQHSA-N 2 2 200.282 -0.439 40 0 BBABLP [NH3+]CC[N@@H+]1CC[C@@]2(C1)C[C@@H](O)CCO2 ZINC000409432292 343826211 /nfs/dbraw/zinc/82/62/11/343826211.db2.gz KZTRMRCEXYEGRA-UWVGGRQHSA-N 2 2 200.282 -0.439 40 0 BBABLP [NH3+]CC[N@H+]1CC[C@]2(C1)C[C@@H](O)CCO2 ZINC000409432294 343826177 /nfs/dbraw/zinc/82/61/77/343826177.db2.gz KZTRMRCEXYEGRA-VHSXEESVSA-N 2 2 200.282 -0.439 40 0 BBABLP [NH3+]CC[N@@H+]1CC[C@]2(C1)C[C@@H](O)CCO2 ZINC000409432294 343826176 /nfs/dbraw/zinc/82/61/76/343826176.db2.gz KZTRMRCEXYEGRA-VHSXEESVSA-N 2 2 200.282 -0.439 40 0 BBABLP [NH3+]CC[N@H+]1CC[C@@]2(C1)C[C@H](O)CCO2 ZINC000409432296 350477573 /nfs/dbraw/zinc/47/75/73/350477573.db2.gz KZTRMRCEXYEGRA-ZJUUUORDSA-N 2 2 200.282 -0.439 40 0 BBABLP [NH3+]CC[N@@H+]1CC[C@@]2(C1)C[C@H](O)CCO2 ZINC000409432296 350477568 /nfs/dbraw/zinc/47/75/68/350477568.db2.gz KZTRMRCEXYEGRA-ZJUUUORDSA-N 2 2 200.282 -0.439 40 0 BBABLP NC(=[NH2+])N1CC[NH+](C[C@H]2CCCO2)CC1 ZINC000409433703 343829686 /nfs/dbraw/zinc/82/96/86/343829686.db2.gz YXUXCNTWIPOPQM-SECBINFHSA-N 2 2 212.297 -0.324 40 0 BBABLP NC(=[NH2+])N1CC[NH+](C[C@@H]2CCCO2)CC1 ZINC000409433705 343829742 /nfs/dbraw/zinc/82/97/42/343829742.db2.gz YXUXCNTWIPOPQM-VIFPVBQESA-N 2 2 212.297 -0.324 40 0 BBABLP [NH3+]CC[N@H+]1CCC[C@@]2(C[C@H](O)CCO2)C1 ZINC000409435424 343833327 /nfs/dbraw/zinc/83/33/27/343833327.db2.gz UPDONUTWNLBUMI-GHMZBOCLSA-N 2 2 214.309 -0.049 40 0 BBABLP [NH3+]CC[N@@H+]1CCC[C@@]2(C[C@H](O)CCO2)C1 ZINC000409435424 343833324 /nfs/dbraw/zinc/83/33/24/343833324.db2.gz UPDONUTWNLBUMI-GHMZBOCLSA-N 2 2 214.309 -0.049 40 0 BBABLP [NH3+]CC[N@H+]1CCC[C@]2(C[C@H](O)CCO2)C1 ZINC000409435425 343833138 /nfs/dbraw/zinc/83/31/38/343833138.db2.gz UPDONUTWNLBUMI-MNOVXSKESA-N 2 2 214.309 -0.049 40 0 BBABLP [NH3+]CC[N@@H+]1CCC[C@]2(C[C@H](O)CCO2)C1 ZINC000409435425 343833137 /nfs/dbraw/zinc/83/31/37/343833137.db2.gz UPDONUTWNLBUMI-MNOVXSKESA-N 2 2 214.309 -0.049 40 0 BBABLP [NH3+]CC[N@H+]1CCC[C@]2(C[C@@H](O)CCO2)C1 ZINC000409435426 343833270 /nfs/dbraw/zinc/83/32/70/343833270.db2.gz UPDONUTWNLBUMI-QWRGUYRKSA-N 2 2 214.309 -0.049 40 0 BBABLP [NH3+]CC[N@@H+]1CCC[C@]2(C[C@@H](O)CCO2)C1 ZINC000409435426 343833268 /nfs/dbraw/zinc/83/32/68/343833268.db2.gz UPDONUTWNLBUMI-QWRGUYRKSA-N 2 2 214.309 -0.049 40 0 BBABLP [NH3+]CC[N@H+]1CCC[C@@]2(C[C@@H](O)CCO2)C1 ZINC000409435427 343833336 /nfs/dbraw/zinc/83/33/36/343833336.db2.gz UPDONUTWNLBUMI-WDEREUQCSA-N 2 2 214.309 -0.049 40 0 BBABLP [NH3+]CC[N@@H+]1CCC[C@@]2(C[C@@H](O)CCO2)C1 ZINC000409435427 343833333 /nfs/dbraw/zinc/83/33/33/343833333.db2.gz UPDONUTWNLBUMI-WDEREUQCSA-N 2 2 214.309 -0.049 40 0 BBABLP C[NH2+]CC(=O)N1C[C@@H](OC)[C@H](n2cc[nH+]c2)C1 ZINC000409435696 343839316 /nfs/dbraw/zinc/83/93/16/343839316.db2.gz WFBISVDWCKARBV-NXEZZACHSA-N 2 2 238.291 -0.499 40 0 BBABLP C[NH2+]CC(=O)N1C[C@H](OC)[C@@H](n2cc[nH+]c2)C1 ZINC000409435697 343839178 /nfs/dbraw/zinc/83/91/78/343839178.db2.gz WFBISVDWCKARBV-UWVGGRQHSA-N 2 2 238.291 -0.499 40 0 BBABLP C[NH2+]CC(=O)N1C[C@@H](OC)[C@@H](n2cc[nH+]c2)C1 ZINC000409435698 343839214 /nfs/dbraw/zinc/83/92/14/343839214.db2.gz WFBISVDWCKARBV-VHSXEESVSA-N 2 2 238.291 -0.499 40 0 BBABLP C[NH2+]CC(=O)N1C[C@@H](n2cc[nH+]c2)[C@@H](OC)C1 ZINC000409435699 343839338 /nfs/dbraw/zinc/83/93/38/343839338.db2.gz WFBISVDWCKARBV-ZJUUUORDSA-N 2 2 238.291 -0.499 40 0 BBABLP CO[C@@H]1CN(C(=O)[C@H](C)[NH3+])C[C@H]1n1cc[nH+]c1 ZINC000409436039 343836652 /nfs/dbraw/zinc/83/66/52/343836652.db2.gz XVMOLFGBULQMRX-IVZWLZJFSA-N 2 2 238.291 -0.371 40 0 BBABLP CO[C@@H]1CN(C(=O)[C@@H](C)[NH3+])C[C@@H]1n1cc[nH+]c1 ZINC000409436040 343836725 /nfs/dbraw/zinc/83/67/25/343836725.db2.gz XVMOLFGBULQMRX-KXUCPTDWSA-N 2 2 238.291 -0.371 40 0 BBABLP CO[C@@H]1CN(C(=O)[C@H](C)[NH3+])C[C@@H]1n1cc[nH+]c1 ZINC000409436041 343836561 /nfs/dbraw/zinc/83/65/61/343836561.db2.gz XVMOLFGBULQMRX-LPEHRKFASA-N 2 2 238.291 -0.371 40 0 BBABLP CO[C@@H]1CN(C(=O)[C@@H](C)[NH3+])C[C@H]1n1cc[nH+]c1 ZINC000409436042 343836758 /nfs/dbraw/zinc/83/67/58/343836758.db2.gz XVMOLFGBULQMRX-OPRDCNLKSA-N 2 2 238.291 -0.371 40 0 BBABLP CO[C@H]1CN(C(=O)C[NH3+])C[C@H]1n1cc[nH+]c1 ZINC000409436085 343836659 /nfs/dbraw/zinc/83/66/59/343836659.db2.gz XZYRWAQXGDGXSA-BDAKNGLRSA-N 2 2 224.264 -0.760 40 0 BBABLP CO[C@@H]1CN(C(=O)C[NH3+])C[C@@H]1n1cc[nH+]c1 ZINC000409436086 343836717 /nfs/dbraw/zinc/83/67/17/343836717.db2.gz XZYRWAQXGDGXSA-DTWKUNHWSA-N 2 2 224.264 -0.760 40 0 BBABLP CO[C@H]1CN(C(=O)C[NH3+])C[C@@H]1n1cc[nH+]c1 ZINC000409436087 343837206 /nfs/dbraw/zinc/83/72/06/343837206.db2.gz XZYRWAQXGDGXSA-IUCAKERBSA-N 2 2 224.264 -0.760 40 0 BBABLP CO[C@@H]1CN(C(=O)C[NH3+])C[C@H]1n1cc[nH+]c1 ZINC000409436088 343837188 /nfs/dbraw/zinc/83/71/88/343837188.db2.gz XZYRWAQXGDGXSA-RKDXNWHRSA-N 2 2 224.264 -0.760 40 0 BBABLP CO[C@@H]1CN(C(=O)CC[NH3+])C[C@H]1n1cc[nH+]c1 ZINC000409436161 343837629 /nfs/dbraw/zinc/83/76/29/343837629.db2.gz YJODMBOMRNXDLY-NXEZZACHSA-N 2 2 238.291 -0.370 40 0 BBABLP CO[C@H]1CN(C(=O)CC[NH3+])C[C@@H]1n1cc[nH+]c1 ZINC000409436162 343837532 /nfs/dbraw/zinc/83/75/32/343837532.db2.gz YJODMBOMRNXDLY-UWVGGRQHSA-N 2 2 238.291 -0.370 40 0 BBABLP CO[C@@H]1CN(C(=O)CC[NH3+])C[C@@H]1n1cc[nH+]c1 ZINC000409436163 343837296 /nfs/dbraw/zinc/83/72/96/343837296.db2.gz YJODMBOMRNXDLY-VHSXEESVSA-N 2 2 238.291 -0.370 40 0 BBABLP CO[C@H]1CN(C(=O)CC[NH3+])C[C@H]1n1cc[nH+]c1 ZINC000409436164 343837979 /nfs/dbraw/zinc/83/79/79/343837979.db2.gz YJODMBOMRNXDLY-ZJUUUORDSA-N 2 2 238.291 -0.370 40 0 BBABLP C[NH2+][C@@H]1CCC[C@@H]([NH+]2CCOCC2)[C@@H]1O ZINC000585263550 344379435 /nfs/dbraw/zinc/37/94/35/344379435.db2.gz GHKHLSXFBGEQRI-GMTAPVOTSA-N 2 2 214.309 -0.180 40 0 BBABLP [NH3+][C@@H]1CCCC[C@@H]([NH+]2CCOCC2)[C@@H]1O ZINC000585263557 344379782 /nfs/dbraw/zinc/37/97/82/344379782.db2.gz LUQKHSALHUXCRA-GMTAPVOTSA-N 2 2 214.309 -0.051 40 0 BBABLP