smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1nc(N)c(CNC(=S)NN)c[nH+]1 ZINC000000406598 180150226 /nfs/dbraw/zinc/15/02/26/180150226.db2.gz YBMADXYLJZTOJH-UHFFFAOYSA-N 1 2 212.282 -0.795 40 0 BBABLO [NH3+]CCCC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC000001532771 181372586 /nfs/dbraw/zinc/37/25/86/181372586.db2.gz CCLQKVKJOGVQLU-MRVPVSSYSA-N 1 2 240.263 -0.740 40 0 in-vitro BBABLO [NH3+]CCCC(=O)N[C@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC000001532771 181372585 /nfs/dbraw/zinc/37/25/85/181372585.db2.gz CCLQKVKJOGVQLU-MRVPVSSYSA-N 1 2 240.263 -0.740 40 0 in-vitro BBABLO Cc1[nH+]ccn1Cc1c(N)nc(N)[nH]c1=O ZINC000001562099 180268813 /nfs/dbraw/zinc/26/88/13/180268813.db2.gz WZXFLFATTZDXNQ-UHFFFAOYSA-N 1 2 220.236 -0.512 40 0 BBABLO Cn1ncc2c1nc(NCCO)[nH+]c2N ZINC000001562334 384398659 /nfs/dbraw/zinc/39/86/59/384398659.db2.gz PCMWUCSZPOCURV-UHFFFAOYSA-N 1 2 208.225 -0.650 40 0 BBABLO CC(C)C[NH+]1CC(=O)N2CCCN2C(=O)C1 ZINC000001579227 342704144 /nfs/dbraw/zinc/70/41/44/342704144.db2.gz HKQIXBBMSZLOQN-UHFFFAOYSA-N 1 2 225.292 -0.066 40 0 BBABLO O=C1NC(=O)C(=O)C(C[NH+]2CCCCC2)N1 ZINC000001657220 342707368 /nfs/dbraw/zinc/70/73/68/342707368.db2.gz FDCKTSLNTBOHKH-UHFFFAOYSA-N 1 2 225.248 -0.245 40 0 BBABLO Nc1[nH]c(NCCO)c(N)c(=S)[nH+]1 ZINC000001718965 342711202 /nfs/dbraw/zinc/71/12/02/342711202.db2.gz BMVKRIKTZZKGPZ-UHFFFAOYSA-N 1 2 201.255 -0.292 40 0 BBABLO Nc1cc(N)[nH+]c(NCCC[C@@H]([NH3+])C(=O)[O-])n1 ZINC000001721167 342711160 /nfs/dbraw/zinc/71/11/60/342711160.db2.gz MKVLOPUGHLHTBH-RXMQYKEDSA-N 1 2 240.267 -0.755 40 0 BBABLO NC(=O)[C@@H]1CN(C(=O)C2CCCC2)CC[NH2+]1 ZINC000003838561 368312123 /nfs/dbraw/zinc/31/21/23/368312123.db2.gz CRNAKDMQVVNSSP-VIFPVBQESA-N 1 2 225.292 -0.538 40 0 BBABLO O=C1N[C@H](Cc2c[nH]c[nH+]2)C(=O)N2CCC[C@@H]12 ZINC000004899848 386708265 /nfs/dbraw/zinc/70/82/65/386708265.db2.gz NAKUGCPAQTUSBE-BDAKNGLRSA-N 1 2 234.259 -0.558 40 0 BBABLO O=C1N[C@H](Cc2c[nH+]c[nH]2)C(=O)N2CCC[C@@H]12 ZINC000004899848 386708258 /nfs/dbraw/zinc/70/82/58/386708258.db2.gz NAKUGCPAQTUSBE-BDAKNGLRSA-N 1 2 234.259 -0.558 40 0 BBABLO O=C1N[C@@H](Cc2c[nH]c[nH+]2)C(=O)N2CCC[C@H]12 ZINC000004899849 387511509 /nfs/dbraw/zinc/51/15/09/387511509.db2.gz NAKUGCPAQTUSBE-DTWKUNHWSA-N 1 2 234.259 -0.558 40 0 BBABLO O=C1N[C@@H](Cc2c[nH+]c[nH]2)C(=O)N2CCC[C@H]12 ZINC000004899849 387511500 /nfs/dbraw/zinc/51/15/00/387511500.db2.gz NAKUGCPAQTUSBE-DTWKUNHWSA-N 1 2 234.259 -0.558 40 0 BBABLO CN(C)S(=O)(=O)NCCc1c[nH+]c[nH]1 ZINC000006160439 346645060 /nfs/dbraw/zinc/64/50/60/346645060.db2.gz LJKKOHKPWLTTPI-UHFFFAOYSA-N 1 2 218.282 -0.652 40 0 BBABLO CN(C)S(=O)(=O)NCCc1c[nH]c[nH+]1 ZINC000006160439 346645059 /nfs/dbraw/zinc/64/50/59/346645059.db2.gz LJKKOHKPWLTTPI-UHFFFAOYSA-N 1 2 218.282 -0.652 40 0 BBABLO O=C(C[C@H]1[NH2+]CCNC1=O)Nc1cccc(O)c1 ZINC000006471671 368313892 /nfs/dbraw/zinc/31/38/92/368313892.db2.gz SZVOFLWTAVOVTN-SNVBAGLBSA-N 1 2 249.270 -0.191 40 0 BBABLO O=C(C[C@@H]1[NH2+]CCNC1=O)Nc1cccc(O)c1 ZINC000006471673 368314174 /nfs/dbraw/zinc/31/41/74/368314174.db2.gz SZVOFLWTAVOVTN-JTQLQIEISA-N 1 2 249.270 -0.191 40 0 BBABLO Nc1nc(=O)c(Cn2cc[nH+]c2)c(N)[nH]1 ZINC000008582224 342801046 /nfs/dbraw/zinc/80/10/46/342801046.db2.gz NVBKABPAJGUMCE-UHFFFAOYSA-N 1 2 206.209 -0.409 40 0 in-vitro BBABLO O=C1N[C@H](Cc2c[nH]c[nH+]2)C(=O)N2CCC[C@H]12 ZINC000008586036 388668326 /nfs/dbraw/zinc/66/83/26/388668326.db2.gz NAKUGCPAQTUSBE-RKDXNWHRSA-N 1 2 234.259 -0.558 40 0 BBABLO O=C1N[C@H](Cc2c[nH+]c[nH]2)C(=O)N2CCC[C@H]12 ZINC000008586036 388668320 /nfs/dbraw/zinc/66/83/20/388668320.db2.gz NAKUGCPAQTUSBE-RKDXNWHRSA-N 1 2 234.259 -0.558 40 0 BBABLO C[NH+]1CCN(c2nc(=O)c(N)ns2)CC1 ZINC000008782875 132319173 /nfs/dbraw/zinc/31/91/73/132319173.db2.gz PHLUJMSOLACXNT-UHFFFAOYSA-N 1 2 227.293 -0.768 40 0 BBABLO O=C(C[C@H]1[NH2+]CCNC1=O)Nc1ccc(O)cc1 ZINC000010128798 368317580 /nfs/dbraw/zinc/31/75/80/368317580.db2.gz GUVGSHIOFHWUNM-SNVBAGLBSA-N 1 2 249.270 -0.191 40 0 BBABLO O=C(C[C@@H]1[NH2+]CCNC1=O)Nc1ccc(O)cc1 ZINC000010128801 368316855 /nfs/dbraw/zinc/31/68/55/368316855.db2.gz GUVGSHIOFHWUNM-JTQLQIEISA-N 1 2 249.270 -0.191 40 0 BBABLO COC(=O)[C@H]1CC[C@H]2C(=O)NCC[N@H+]2C1 ZINC000012647851 384327959 /nfs/dbraw/zinc/32/79/59/384327959.db2.gz BRPXEPFCSRKAGN-YUMQZZPRSA-N 1 2 212.249 -0.630 40 0 BBABLO COC(=O)[C@H]1CC[C@H]2C(=O)NCC[N@@H+]2C1 ZINC000012647851 384327952 /nfs/dbraw/zinc/32/79/52/384327952.db2.gz BRPXEPFCSRKAGN-YUMQZZPRSA-N 1 2 212.249 -0.630 40 0 BBABLO CNC(=O)NC(=O)[C@@H](C)[NH+]1C[C@H](C)O[C@@H](C)C1 ZINC000012938568 173288288 /nfs/dbraw/zinc/28/82/88/173288288.db2.gz BRMFJZPLVLJZNW-XHNCKOQMSA-N 1 2 243.307 -0.060 40 0 BBABLO COC(=O)C[C@H]1[NH2+][C@@H]2CCCC[C@@H]2NC1=O ZINC000013153283 173638938 /nfs/dbraw/zinc/63/89/38/173638938.db2.gz DEMGBUNJXRLFLQ-HRDYMLBCSA-N 1 2 226.276 -0.051 40 0 BBABLO Cc1nn(CCO)c2nc(N)[nH+]c(N)c12 ZINC000015860162 180389381 /nfs/dbraw/zinc/38/93/81/180389381.db2.gz FUGFZEHHDRLUAC-UHFFFAOYSA-N 1 2 208.225 -0.709 40 0 BBABLO Cc1nc(O)c(C[NH+]2CCOCC2)c(=O)[nH]1 ZINC000016363285 188107406 /nfs/dbraw/zinc/10/74/06/188107406.db2.gz NVECYJXHIWAXSZ-UHFFFAOYSA-N 1 2 225.248 -0.384 40 0 BBABLO O=C1N=CNC(=O)C1C[NH+]1CCOCC1 ZINC000016546159 183011187 /nfs/dbraw/zinc/01/11/87/183011187.db2.gz YEQBXJRARTXIPO-UHFFFAOYSA-N 1 2 211.221 -0.692 40 0 BBABLO Nc1cc(N)[nH+]c(NCCC[C@H]([NH3+])C(=O)[O-])n1 ZINC000016951738 342917881 /nfs/dbraw/zinc/91/78/81/342917881.db2.gz MKVLOPUGHLHTBH-YFKPBYRVSA-N 1 2 240.267 -0.755 40 0 BBABLO Cn1cc[nH+]c1CNC(=O)c1nonc1N ZINC000019291516 342945384 /nfs/dbraw/zinc/94/53/84/342945384.db2.gz DVEJJCSJNLEZQZ-UHFFFAOYSA-N 1 2 222.208 -0.685 40 0 BBABLO O=C1C2CCN(CC2)[C@H]1C[NH+]1CCOCC1 ZINC000019366769 342946924 /nfs/dbraw/zinc/94/69/24/342946924.db2.gz IICSZVOVTPCORP-NSHDSACASA-N 1 2 224.304 -0.018 40 0 BBABLO NC(=O)CN1CC[NH+](Cc2ccncc2)CC1 ZINC000019405264 181232626 /nfs/dbraw/zinc/23/26/26/181232626.db2.gz IPUUGGOUNGODQE-UHFFFAOYSA-N 1 2 234.303 -0.316 40 0 BBABLO CC(=O)CC(=O)NCCC[NH+]1CCOCC1 ZINC000019410047 187314032 /nfs/dbraw/zinc/31/40/32/187314032.db2.gz FJENVVYVIVJUGF-UHFFFAOYSA-N 1 2 228.292 -0.196 40 0 BBABLO Cn1cc(C[N@H+]2CCO[C@@](C)(C(N)=O)C2)cn1 ZINC000019746826 342956298 /nfs/dbraw/zinc/95/62/98/342956298.db2.gz AWQKOCACVUAUGC-LLVKDONJSA-N 1 2 238.291 -0.504 40 0 BBABLO Cn1cc(C[N@@H+]2CCO[C@@](C)(C(N)=O)C2)cn1 ZINC000019746826 342956297 /nfs/dbraw/zinc/95/62/97/342956297.db2.gz AWQKOCACVUAUGC-LLVKDONJSA-N 1 2 238.291 -0.504 40 0 BBABLO Cn1cc(C[N@H+]2CCO[C@](C)(C(N)=O)C2)cn1 ZINC000019746827 342956313 /nfs/dbraw/zinc/95/63/13/342956313.db2.gz AWQKOCACVUAUGC-NSHDSACASA-N 1 2 238.291 -0.504 40 0 BBABLO Cn1cc(C[N@@H+]2CCO[C@](C)(C(N)=O)C2)cn1 ZINC000019746827 342956312 /nfs/dbraw/zinc/95/63/12/342956312.db2.gz AWQKOCACVUAUGC-NSHDSACASA-N 1 2 238.291 -0.504 40 0 BBABLO NC(=O)C1CCN(c2nc(N)cc(N)[nH+]2)CC1 ZINC000020153944 132330177 /nfs/dbraw/zinc/33/01/77/132330177.db2.gz JRDUENLNAJFRJU-UHFFFAOYSA-N 1 2 236.279 -0.657 40 0 BBABLO OCCOCCOCC[NH+]1CCOCC1 ZINC000020247327 527559034 /nfs/dbraw/zinc/55/90/34/527559034.db2.gz QUKPCKJVRXZGOH-UHFFFAOYSA-N 1 2 219.281 -0.656 40 0 BBABLO NC(=S)CC(=O)NCC[NH+]1CCOCC1 ZINC000020433213 181315660 /nfs/dbraw/zinc/31/56/60/181315660.db2.gz KNPICYUTIMGWKP-UHFFFAOYSA-N 1 2 231.321 -0.889 40 0 BBABLO CC[NH+]1CCN(C(=O)c2nonc2N)CC1 ZINC000021455821 349271877 /nfs/dbraw/zinc/27/18/77/349271877.db2.gz CMAAVPCRJVSCBW-UHFFFAOYSA-N 1 2 225.252 -0.571 40 0 BBABLO COC(=O)CC1=C(O)NC(=[NH2+])SC1 ZINC000022126992 343040764 /nfs/dbraw/zinc/04/07/64/343040764.db2.gz ATPLUPODSDFKNZ-SCSAIBSYSA-N 1 2 202.235 -0.246 40 0 BBABLO COC(=O)CC1=C(O)NC(=[NH2+])SC1 ZINC000022126995 343040747 /nfs/dbraw/zinc/04/07/47/343040747.db2.gz ATPLUPODSDFKNZ-BYPYZUCNSA-N 1 2 202.235 -0.246 40 0 BBABLO O=C1C2CCN(CC2)[C@@H]1C[NH+]1CCOCC1 ZINC000022589615 187763977 /nfs/dbraw/zinc/76/39/77/187763977.db2.gz IICSZVOVTPCORP-LLVKDONJSA-N 1 2 224.304 -0.018 40 0 BBABLO CC(=O)NCC[NH+]1CCN(C(C)=O)CC1 ZINC000023382701 350208684 /nfs/dbraw/zinc/20/86/84/350208684.db2.gz JDQPWCSZJXMQCA-UHFFFAOYSA-N 1 2 213.281 -0.713 40 0 BBABLO NC(=O)[C@@H]1CN(C(=O)C2CCCCC2)CC[NH2+]1 ZINC000025222112 368321080 /nfs/dbraw/zinc/32/10/80/368321080.db2.gz SRSWZAXSJSJQJB-JTQLQIEISA-N 1 2 239.319 -0.148 40 0 BBABLO Nc1cc(=O)nc(NCC[NH+]2CCOCC2)[nH]1 ZINC000026470751 363535277 /nfs/dbraw/zinc/53/52/77/363535277.db2.gz MUYHRTQBCXLGHS-UHFFFAOYSA-N 1 2 239.279 -0.904 40 0 BBABLO CCOC(=O)[C@@H]([NH3+])CCS(C)(=O)=O ZINC000026513844 170252076 /nfs/dbraw/zinc/25/20/76/170252076.db2.gz QWPSWRSKVMHVTQ-LURJTMIESA-N 1 2 209.267 -0.689 40 0 BBABLO Cn1cc(C(=O)NCC[NH+]2CCOCC2)cn1 ZINC000027937777 343125985 /nfs/dbraw/zinc/12/59/85/343125985.db2.gz QYFZURUSBZPSIZ-UHFFFAOYSA-N 1 2 238.291 -0.518 40 0 BBABLO C[C@H](C(=O)NN)[NH+]1C[C@@H](C)O[C@H](C)C1 ZINC000030769476 350375605 /nfs/dbraw/zinc/37/56/05/350375605.db2.gz VSOSMSKWBNAKRA-BWZBUEFSSA-N 1 2 201.270 -0.526 40 0 BBABLO CCOC(=O)[C@@H]([NH3+])CSC(=O)NC ZINC000031417351 170254193 /nfs/dbraw/zinc/25/41/93/170254193.db2.gz LPGKOEYCWNVAOK-YFKPBYRVSA-N 1 2 206.267 -0.051 40 0 BBABLO CC(=O)OCC[NH+]1CCN(C(C)=O)CC1 ZINC000031624086 386235562 /nfs/dbraw/zinc/23/55/62/386235562.db2.gz MYWATFAHYBDXPA-UHFFFAOYSA-N 1 2 214.265 -0.286 40 0 BBABLO [NH3+]CCCn1[nH]c(=O)c2cccnc2c1=O ZINC000031772320 181389267 /nfs/dbraw/zinc/38/92/67/181389267.db2.gz UITNNOJJEPGPDW-UHFFFAOYSA-N 1 2 220.232 -0.154 40 0 BBABLO [NH3+]CCCn1[nH]c(=O)c2cnccc2c1=O ZINC000031772444 181389019 /nfs/dbraw/zinc/38/90/19/181389019.db2.gz QFSRZILGCUUAQA-UHFFFAOYSA-N 1 2 220.232 -0.154 40 0 BBABLO CCOC(=O)[C@H]([NH3+])CSC(=O)NC ZINC000031959152 170275505 /nfs/dbraw/zinc/27/55/05/170275505.db2.gz LPGKOEYCWNVAOK-RXMQYKEDSA-N 1 2 206.267 -0.051 40 0 BBABLO Nc1nnc(NCC[NH+]2CCOCC2)s1 ZINC000033413744 385230365 /nfs/dbraw/zinc/23/03/65/385230365.db2.gz HJJXMGSQBMLUMU-UHFFFAOYSA-N 1 2 229.309 -0.136 40 0 BBABLO O=c1[nH]c(O)c(C[NH+]2CCCCC2)c(=O)[nH]1 ZINC000034700873 343277428 /nfs/dbraw/zinc/27/74/28/343277428.db2.gz XIVKIMXDQZYVCP-UHFFFAOYSA-N 1 2 225.248 -0.245 40 0 BBABLO C[NH+]1CCN(C(=O)CSCCO)CC1 ZINC000035116994 173066489 /nfs/dbraw/zinc/06/64/89/173066489.db2.gz JBNXPHJMTOPTJZ-UHFFFAOYSA-N 1 2 218.322 -0.514 40 0 BBABLO NC(=O)[C@H]1CN(C(=O)C2CCCCC2)CC[NH2+]1 ZINC000036018976 368323917 /nfs/dbraw/zinc/32/39/17/368323917.db2.gz SRSWZAXSJSJQJB-SNVBAGLBSA-N 1 2 239.319 -0.148 40 0 BBABLO O=C([O-])C[NH+]1CCC([NH+]2CCOCC2)CC1 ZINC000038364039 398111036 /nfs/dbraw/zinc/11/10/36/398111036.db2.gz HANLTDKEUFYPHP-UHFFFAOYSA-N 1 2 228.292 -0.132 40 0 BBABLO CC[N@@H+](C)CC(=O)N[C@@H]1CCS(=O)(=O)C1 ZINC000039287074 349311150 /nfs/dbraw/zinc/31/11/50/349311150.db2.gz SVYRVFATCBGDAM-MRVPVSSYSA-N 1 2 234.321 -0.759 40 0 BBABLO CC[N@H+](C)CC(=O)N[C@@H]1CCS(=O)(=O)C1 ZINC000039287074 349311148 /nfs/dbraw/zinc/31/11/48/349311148.db2.gz SVYRVFATCBGDAM-MRVPVSSYSA-N 1 2 234.321 -0.759 40 0 BBABLO CC[N@@H+](C)CC(=O)N[C@H]1CCS(=O)(=O)C1 ZINC000039287075 386148450 /nfs/dbraw/zinc/14/84/50/386148450.db2.gz SVYRVFATCBGDAM-QMMMGPOBSA-N 1 2 234.321 -0.759 40 0 BBABLO CC[N@H+](C)CC(=O)N[C@H]1CCS(=O)(=O)C1 ZINC000039287075 386148442 /nfs/dbraw/zinc/14/84/42/386148442.db2.gz SVYRVFATCBGDAM-QMMMGPOBSA-N 1 2 234.321 -0.759 40 0 BBABLO COC(=O)[C@@H]1C[C@@H](Oc2ncccn2)C[NH2+]1 ZINC000039954727 361895202 /nfs/dbraw/zinc/89/52/02/361895202.db2.gz CSPBQYKUALTXOU-SFYZADRCSA-N 1 2 223.232 -0.241 40 0 BBABLO COC(=O)[C@@H]1C[C@@H](Oc2ccncn2)C[NH2+]1 ZINC000039954772 361897871 /nfs/dbraw/zinc/89/78/71/361897871.db2.gz PNFXBYGFOOCEQA-SFYZADRCSA-N 1 2 223.232 -0.241 40 0 BBABLO COC(=O)[C@@H]([NH3+])CSc1nncn1C ZINC000045584227 343531506 /nfs/dbraw/zinc/53/15/06/343531506.db2.gz AAPNGXIOYRRZNA-YFKPBYRVSA-N 1 2 216.266 -0.593 40 0 BBABLO COC(=O)[C@H]([NH3+])CSc1nncn1C ZINC000045584230 343531373 /nfs/dbraw/zinc/53/13/73/343531373.db2.gz AAPNGXIOYRRZNA-RXMQYKEDSA-N 1 2 216.266 -0.593 40 0 BBABLO COc1ccc(C2=NNC(N)=[NH+]N2)cc1 ZINC000049474218 175085662 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/nfs/dbraw/zinc/13/07/41/178130741.db2.gz LJFKSEFTLMRQOQ-QMMMGPOBSA-N 1 2 225.248 -0.012 40 0 BBABLO Cc1cc(NC(=O)C[N@@H+]2CC[C@H](O)C2)no1 ZINC000061707769 178130738 /nfs/dbraw/zinc/13/07/38/178130738.db2.gz LJFKSEFTLMRQOQ-QMMMGPOBSA-N 1 2 225.248 -0.012 40 0 BBABLO Cc1cc(NC(=O)C[N@H+]2CC[C@@H](O)C2)no1 ZINC000061707770 178131069 /nfs/dbraw/zinc/13/10/69/178131069.db2.gz LJFKSEFTLMRQOQ-MRVPVSSYSA-N 1 2 225.248 -0.012 40 0 BBABLO Cc1cc(NC(=O)C[N@@H+]2CC[C@@H](O)C2)no1 ZINC000061707770 178131066 /nfs/dbraw/zinc/13/10/66/178131066.db2.gz LJFKSEFTLMRQOQ-MRVPVSSYSA-N 1 2 225.248 -0.012 40 0 BBABLO O=C1CO[C@H]2C[N@@H+](Cc3ccccn3)C[C@H]2N1 ZINC000067897022 388408431 /nfs/dbraw/zinc/40/84/31/388408431.db2.gz FPSGNHXNKICLIM-MNOVXSKESA-N 1 2 233.271 -0.219 40 0 biogenic,in-vitro BBABLO O=C1CO[C@H]2C[N@H+](Cc3ccccn3)C[C@H]2N1 ZINC000067897022 388408429 /nfs/dbraw/zinc/40/84/29/388408429.db2.gz FPSGNHXNKICLIM-MNOVXSKESA-N 1 2 233.271 -0.219 40 0 biogenic,in-vitro BBABLO 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187363717 /nfs/dbraw/zinc/36/37/17/187363717.db2.gz IWCBKEPMJZMAMJ-SNVBAGLBSA-N 1 2 204.229 -0.682 40 0 BBABLO CCOC(=O)[C@@H]1Nc2ccccc2C1=[NH2+] ZINC000328992510 187363716 /nfs/dbraw/zinc/36/37/16/187363716.db2.gz IWCBKEPMJZMAMJ-SNVBAGLBSA-N 1 2 204.229 -0.682 40 0 BBABLO COC(=O)C1Nc2cc(Cl)ccc2C1=[NH2+] ZINC000409419451 136222213 /nfs/dbraw/zinc/22/22/13/136222213.db2.gz SFXNWPQEELOIMJ-SECBINFHSA-N 1 2 224.647 -0.418 40 0 BBABLO COC(=O)[C@@H]1Nc2cc(Cl)ccc2C1=[NH2+] ZINC000409419451 136222212 /nfs/dbraw/zinc/22/22/12/136222212.db2.gz SFXNWPQEELOIMJ-SECBINFHSA-N 1 2 224.647 -0.418 40 0 BBABLO COC(=O)C1Nc2cc(Cl)ccc2C1=[NH2+] ZINC000409419452 136222265 /nfs/dbraw/zinc/22/22/65/136222265.db2.gz SFXNWPQEELOIMJ-VIFPVBQESA-N 1 2 224.647 -0.418 40 0 BBABLO COC(=O)[C@H]1Nc2cc(Cl)ccc2C1=[NH2+] ZINC000409419452 136222264 /nfs/dbraw/zinc/22/22/64/136222264.db2.gz SFXNWPQEELOIMJ-VIFPVBQESA-N 1 2 224.647 -0.418 40 0 BBABLO O=Cc1cn(CC2C[NH+](CCF)C2)nn1 ZINC000409424661 350476017 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ZINC000409435063 343836192 /nfs/dbraw/zinc/83/61/92/343836192.db2.gz SCUCSBYHJFRFLC-IWSPIJDZSA-N 1 2 225.248 -0.426 40 0 BBABLO C[C@H](C(=O)[O-])[N@H+]1C[C@H](O)[C@@H](n2cc[nH+]c2)C1 ZINC000409435064 343835928 /nfs/dbraw/zinc/83/59/28/343835928.db2.gz SCUCSBYHJFRFLC-VGMNWLOBSA-N 1 2 225.248 -0.426 40 0 BBABLO C[C@H](C(=O)[O-])[N@@H+]1C[C@H](O)[C@@H](n2cc[nH+]c2)C1 ZINC000409435064 343835924 /nfs/dbraw/zinc/83/59/24/343835924.db2.gz SCUCSBYHJFRFLC-VGMNWLOBSA-N 1 2 225.248 -0.426 40 0 BBABLO CC[C@H](C(=O)[O-])[N@@H+]1C[C@@H](n2cc[nH+]c2)[C@@H](O)C1 ZINC000409435824 343840214 /nfs/dbraw/zinc/84/02/14/343840214.db2.gz WSUQCODSIRCTBT-BBBLOLIVSA-N 1 2 239.275 -0.036 40 0 BBABLO CC[C@H](C(=O)[O-])[N@H+]1C[C@@H](n2cc[nH+]c2)[C@@H](O)C1 ZINC000409435824 343840211 /nfs/dbraw/zinc/84/02/11/343840211.db2.gz WSUQCODSIRCTBT-BBBLOLIVSA-N 1 2 239.275 -0.036 40 0 BBABLO CC[C@H](C(=O)[O-])[N@H+]1C[C@@H](O)[C@@H](n2cc[nH+]c2)C1 ZINC000409435825 343839830 /nfs/dbraw/zinc/83/98/30/343839830.db2.gz WSUQCODSIRCTBT-KXUCPTDWSA-N 1 2 239.275 -0.036 40 0 BBABLO CC[C@H](C(=O)[O-])[N@@H+]1C[C@@H](O)[C@@H](n2cc[nH+]c2)C1 ZINC000409435825 343839829 /nfs/dbraw/zinc/83/98/29/343839829.db2.gz WSUQCODSIRCTBT-KXUCPTDWSA-N 1 2 239.275 -0.036 40 0 BBABLO CC[C@H](C(=O)[O-])[N@H+]1C[C@@H](O)[C@H](n2cc[nH+]c2)C1 ZINC000409435826 343839959 /nfs/dbraw/zinc/83/99/59/343839959.db2.gz WSUQCODSIRCTBT-OPRDCNLKSA-N 1 2 239.275 -0.036 40 0 BBABLO CC[C@H](C(=O)[O-])[N@@H+]1C[C@@H](O)[C@H](n2cc[nH+]c2)C1 ZINC000409435826 343839958 /nfs/dbraw/zinc/83/99/58/343839958.db2.gz WSUQCODSIRCTBT-OPRDCNLKSA-N 1 2 239.275 -0.036 40 0 BBABLO CC[C@H](C(=O)[O-])[N@H+]1C[C@H](O)[C@@H](n2cc[nH+]c2)C1 ZINC000409435827 343840155 /nfs/dbraw/zinc/84/01/55/343840155.db2.gz WSUQCODSIRCTBT-UTLUCORTSA-N 1 2 239.275 -0.036 40 0 BBABLO CC[C@H](C(=O)[O-])[N@@H+]1C[C@H](O)[C@@H](n2cc[nH+]c2)C1 ZINC000409435827 343840152 /nfs/dbraw/zinc/84/01/52/343840152.db2.gz WSUQCODSIRCTBT-UTLUCORTSA-N 1 2 239.275 -0.036 40 0 BBABLO CNc1cc(NCC(OC)OC)[nH+]cn1 ZINC000409439149 412304894 /nfs/dbraw/zinc/30/48/94/412304894.db2.gz PYKVEVQUZGISDL-UHFFFAOYSA-N 1 2 212.253 0.549 40 0 BBABLO CNc1cc(NCC(OC)OC)nc[nH+]1 ZINC000409439149 412304890 /nfs/dbraw/zinc/30/48/90/412304890.db2.gz PYKVEVQUZGISDL-UHFFFAOYSA-N 1 2 212.253 0.549 40 0 BBABLO [NH3+]CCn1c(=O)cc(O)n(C2CC2)c1=O ZINC000409441653 343860417 /nfs/dbraw/zinc/86/04/17/343860417.db2.gz QFGCWWXKMCAXRE-UHFFFAOYSA-N 1 2 211.221 -0.712 40 0 BBABLO Cn1c(=O)cc(O)n(C2CC[NH2+]CC2)c1=O ZINC000409442590 343861075 /nfs/dbraw/zinc/86/10/75/343861075.db2.gz XTUFVJZMLMBEIX-UHFFFAOYSA-N 1 2 225.248 -0.451 40 0 BBABLO Cn1c(O)cc(=O)n(C2CC[NH2+]CC2)c1=O ZINC000409442590 343861072 /nfs/dbraw/zinc/86/10/72/343861072.db2.gz XTUFVJZMLMBEIX-UHFFFAOYSA-N 1 2 225.248 -0.451 40 0 BBABLO Cc1cccc2c1=[NH+]CC=2C[C@H]([NH3+])C(=O)[O-] ZINC000584906611 343716688 /nfs/dbraw/zinc/71/66/88/343716688.db2.gz PHYLNHVFBFKBSU-JTQLQIEISA-N 1 2 218.256 -0.419 40 0 BBABLO Cc1[nH]ncc1C[N@@H+]1[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1C ZINC000585294898 344415634 /nfs/dbraw/zinc/41/56/34/344415634.db2.gz LJRQFWZKHOEHIP-CDEVMZEPSA-N 1 2 241.291 -0.995 40 0 BBABLO Cc1[nH]ncc1C[N@H+]1[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1C ZINC000585294898 344415632 /nfs/dbraw/zinc/41/56/32/344415632.db2.gz LJRQFWZKHOEHIP-CDEVMZEPSA-N 1 2 241.291 -0.995 40 0 BBABLO