smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(NC(=[NH2+])NC(N)=[NH2+])c(C)c1 ZINC000013635912 178359095 /nfs/dbraw/zinc/35/90/95/178359095.db2.gz NEOMBHNYODRTQG-UHFFFAOYSA-N 2 0 205.265 0.733 50 30 BCEARP CC[N@H+](CCNC(=[NH2+])N[C@H](C)COC)C(C)C ZINC000072272567 343127373 /nfs/dbraw/zinc/12/73/73/343127373.db2.gz GHUHVJHQWMARHI-LLVKDONJSA-N 2 0 244.383 0.656 50 30 BCEARP CC[N@@H+]1CCC[C@H](CNC(=[NH2+])NCCOC)C1 ZINC000058184852 343698114 /nfs/dbraw/zinc/69/81/14/343698114.db2.gz PSVGIASKSRJYJP-LLVKDONJSA-N 2 0 242.367 0.269 50 30 BCEARP CCc1ccc(NC(=[NH2+])NC(N)=[NH2+])cc1 ZINC000020458499 188352937 /nfs/dbraw/zinc/35/29/37/188352937.db2.gz WPKBSPYSDWCUOQ-UHFFFAOYSA-N 2 0 205.265 0.869 50 30 BCEARP NC(=[NH2+])NC(=[NH2+])Nc1cccc([N+](=O)[O-])c1 ZINC000005785242 181187930 /nfs/dbraw/zinc/18/79/30/181187930.db2.gz WEOIHIYCKWSSBW-UHFFFAOYSA-N 2 0 222.208 0.024 50 30 BCEARP C#CCC[NH+]1CCN(c2cc(C)[nH+]c(N)n2)CC1 ZINC000049432291 533055555 /nfs/dbraw/zinc/05/55/55/533055555.db2.gz ICLDQVKOTNIUQL-UHFFFAOYSA-N 2 0 245.330 0.513 50 30 BCEARP C=CC[N@@H+](C)CC1CC[NH+](CCO)CC1 ZINC000069628282 166321031 /nfs/dbraw/zinc/32/10/31/166321031.db2.gz CHHVMWDCZWYXDD-UHFFFAOYSA-N 2 0 212.337 0.809 50 30 BCEARP CNC(=[NH2+])NC[C@H](C)C[NH+]1CCCCC1 ZINC000052020123 187299942 /nfs/dbraw/zinc/29/99/42/187299942.db2.gz FNRLMTSRKMUNOV-JTQLQIEISA-N 2 0 212.341 0.643 50 30 BCEARP C[NH+](C)CCC(=NNC(N)=[NH2+])c1ccccc1 ZINC000004804246 384083952 /nfs/dbraw/zinc/08/39/52/384083952.db2.gz KRWIOXJCJGHARS-RVDMUPIBSA-N 2 0 233.319 0.825 50 30 BCEARP C[C@H](O)C[NH+]1CCC(C[N@H+](C)CCC#N)CC1 ZINC000069896967 384814411 /nfs/dbraw/zinc/81/44/11/384814411.db2.gz QPNLROHSPJJGOY-LBPRGKRZSA-N 2 0 239.363 0.925 50 30 BCEARP C[N@H+](CCC#N)CC1CC[NH+](CCO)CC1 ZINC000069630005 388422739 /nfs/dbraw/zinc/42/27/39/388422739.db2.gz CCPVNVGJNJCEHV-UHFFFAOYSA-N 2 0 225.336 0.536 50 30 BCEARP CCC(CC)(CNC(NC)=[NH+]C)[NH+](C)C ZINC000058304771 168324075 /nfs/dbraw/zinc/32/40/75/168324075.db2.gz JYVHKSLDZNJITF-UHFFFAOYSA-N 2 0 214.357 0.902 50 30 BCEARP CCC(CC)(CNC(=[NH2+])NCCOC)[NH+](C)C ZINC000058380143 168324366 /nfs/dbraw/zinc/32/43/66/168324366.db2.gz FPPUUUKFQDHENM-UHFFFAOYSA-N 2 0 244.383 0.658 50 30 BCEARP CC[N@@H+]1CCC[C@H]1CNC(=[NH2+])NCCCOC ZINC000252490989 363436209 /nfs/dbraw/zinc/43/62/09/363436209.db2.gz LHLNBXCAYQMPNT-NSHDSACASA-N 2 0 242.367 0.412 50 30 BCEARP CNC(NC[C@@H]1CC[N@@H+](C(C)C)C1)=[NH+]C ZINC000065440956 361566931 /nfs/dbraw/zinc/56/69/31/361566931.db2.gz JILKUBXTYLHQGL-JTQLQIEISA-N 2 0 212.341 0.512 50 30 BCEARP CNC(=[NH2+])NCCC[NH+]1C[C@@H](C)O[C@H](C)C1 ZINC000058363334 384998088 /nfs/dbraw/zinc/99/80/88/384998088.db2.gz YZNGQORGEQGOFK-NXEZZACHSA-N 2 0 228.340 0.020 50 30 BCEARP CCCC1CCN(C(=[NH2+])NC(N)=[NH2+])CC1 ZINC000215552441 386600852 /nfs/dbraw/zinc/60/08/52/386600852.db2.gz QOFDGOAIFRHJEX-UHFFFAOYSA-N 2 0 211.313 0.707 50 30 BCEARP COC(=O)c1cccc(NC(=[NH2+])NC(N)=[NH2+])c1 ZINC000020459043 397965629 /nfs/dbraw/zinc/96/56/29/397965629.db2.gz KSQPABBKBMNPIL-UHFFFAOYSA-N 2 0 235.247 0.093 50 30 BCEARP C[NH+](C)CCCNC(=[NH2+])NCC1CCC1 ZINC000104152822 410926421 /nfs/dbraw/zinc/92/64/21/410926421.db2.gz CSDLHPXVMKGMEG-UHFFFAOYSA-N 2 0 212.341 0.643 50 30 BCEARP N#Cc1ccc(CNC(=[NH2+])NC(N)=[NH2+])cc1 ZINC000020459025 181106949 /nfs/dbraw/zinc/10/69/49/181106949.db2.gz LIPTWGBCTXWUCL-UHFFFAOYSA-N 2 0 216.248 0.066 50 30 BCEARP NC(=[NH2+])NC(=[NH2+])Nc1ccc(Cl)cc1 ZINC000013467525 181188590 /nfs/dbraw/zinc/18/85/90/181188590.db2.gz HTYFFCPFVMJTKM-UHFFFAOYSA-N 2 0 211.656 0.769 50 30 in-vitro BCEARP CC[NH+]=C(NCCOC)NCC[NH+]1CCCC1 ZINC000075583035 359334757 /nfs/dbraw/zinc/33/47/57/359334757.db2.gz OOCUKXXQABVHRK-UHFFFAOYSA-N 2 0 242.367 0.284 50 30 BCEARP C=CCNC(=[NH2+])NCC[N@H+]1CCCC[C@H]1C ZINC000058405078 388383084 /nfs/dbraw/zinc/38/30/84/388383084.db2.gz XNOALOBWTHGATF-LLVKDONJSA-N 2 0 224.352 0.951 50 30 BCEARP CC[NH+](CC)[C@@H](C)CNC(=[NH2+])NC1CC1 ZINC000069350414 388414897 /nfs/dbraw/zinc/41/48/97/388414897.db2.gz ZYCQTBRJYZZGQW-VIFPVBQESA-N 2 0 212.341 0.783 50 30 BCEARP C[C@H](O)C[NH+]1CCC(C[NH2+]CCC#N)CC1 ZINC000069653314 388423292 /nfs/dbraw/zinc/42/32/92/388423292.db2.gz WOPSFPYDYLJMDH-NSHDSACASA-N 2 0 225.336 0.582 50 30 BCEARP [NH2+]=C(NCCCC[NH+]1CCOCC1)NC1CC1 ZINC000161510418 388598502 /nfs/dbraw/zinc/59/85/02/388598502.db2.gz ITEXNGIWZCDVBP-UHFFFAOYSA-N 2 0 240.351 0.166 50 30 BCEARP CC[C@H](C)NC(=[NH2+])NCCC[NH+](C)C ZINC000058185120 171246191 /nfs/dbraw/zinc/24/61/91/171246191.db2.gz JURYFBAAXQDZPP-VIFPVBQESA-N 2 0 200.330 0.641 50 30 BCEARP CC[N@@H+]1CCC[C@@H](CNC(=[NH2+])NCCOC)C1 ZINC000058184854 343698211 /nfs/dbraw/zinc/69/82/11/343698211.db2.gz PSVGIASKSRJYJP-NSHDSACASA-N 2 0 242.367 0.269 50 30 BCEARP CCCNC(=[NH2+])NCC[NH+]1CCCCC1 ZINC000052043892 169183835 /nfs/dbraw/zinc/18/38/35/169183835.db2.gz WEABCACBBIPYHX-UHFFFAOYSA-N 2 0 212.341 0.787 50 30 BCEARP CNC(=[NH2+])NCCC[NH+]1C[C@H](C)O[C@@H](C)C1 ZINC000058363330 385000511 /nfs/dbraw/zinc/00/05/11/385000511.db2.gz YZNGQORGEQGOFK-UWVGGRQHSA-N 2 0 228.340 0.020 50 30 BCEARP C=CC[NH+](CC=C)CCN1CC[NH2+]CC1 ZINC000022028681 166335617 /nfs/dbraw/zinc/33/56/17/166335617.db2.gz SFAMDHGYCIJPNY-UHFFFAOYSA-N 2 0 209.337 0.566 50 30 BCEARP NC(=[NH2+])SCC#CCSC(N)=[NH2+] ZINC000004141702 181191602 /nfs/dbraw/zinc/19/16/02/181191602.db2.gz AIVVCKWVKOVJEV-UHFFFAOYSA-N 2 0 202.308 0.243 50 30 BCEARP C=CCNC(NCCOC)=[NH+]CCC[NH+](C)C ZINC000075583068 359334801 /nfs/dbraw/zinc/33/48/01/359334801.db2.gz FVARXQLXKRZXJI-UHFFFAOYSA-N 2 0 242.367 0.306 50 30 BCEARP CNC(NC[C@H]1CC[N@@H+](C(C)C)C1)=[NH+]C ZINC000065440953 361566987 /nfs/dbraw/zinc/56/69/87/361566987.db2.gz JILKUBXTYLHQGL-SNVBAGLBSA-N 2 0 212.341 0.512 50 30 BCEARP COCCNC(=[NH2+])NCCC1CC[NH+](C)CC1 ZINC000058434356 174083398 /nfs/dbraw/zinc/08/33/98/174083398.db2.gz PAAIIINNGPHSMZ-UHFFFAOYSA-N 2 0 242.367 0.269 50 30 BCEARP CNC(NCC[N@@H+]1CCC[C@@H](C)C1)=[NH+]C ZINC000241132868 524038687 /nfs/dbraw/zinc/03/86/87/524038687.db2.gz JMLXHCXDOSGLPU-SNVBAGLBSA-N 2 0 212.341 0.513 50 30 BCEARP CNC(=[NH2+])NC[C@@H](C)C[NH+]1CCCCC1 ZINC000052020125 187299996 /nfs/dbraw/zinc/29/99/96/187299996.db2.gz FNRLMTSRKMUNOV-SNVBAGLBSA-N 2 0 212.341 0.643 50 30 BCEARP C[C@@H](CC#N)[NH2+]CC1CC[NH+](CCO)CC1 ZINC000069444212 388416488 /nfs/dbraw/zinc/41/64/88/388416488.db2.gz UGWVYEQNUJAKDB-NSHDSACASA-N 2 0 225.336 0.582 50 30 BCEARP C=CC[NH+](CC=C)CCCN1CC[NH2+]CC1 ZINC000022028939 166335891 /nfs/dbraw/zinc/33/58/91/166335891.db2.gz ZOZYCTDRMYGAKS-UHFFFAOYSA-N 2 0 223.364 0.956 50 30 BCEARP CC[C@H](CNC(=[NH2+])NC1CC1)[NH+]1CCCC1 ZINC000066245287 136210839 /nfs/dbraw/zinc/21/08/39/136210839.db2.gz CEKXPLNXTIYIBB-LLVKDONJSA-N 2 0 224.352 0.928 50 30 BCEARP CN(C)C(=[NH2+])NCC1(C[NH+](C)C)CCCC1 ZINC000097376247 342791966 /nfs/dbraw/zinc/79/19/66/342791966.db2.gz GXQJDAKEWVIZJV-UHFFFAOYSA-N 2 0 226.368 0.985 50 30 BCEARP C[C@H](CC#N)[NH2+]CC1CC[NH+](CCO)CC1 ZINC000069444215 388416304 /nfs/dbraw/zinc/41/63/04/388416304.db2.gz UGWVYEQNUJAKDB-LLVKDONJSA-N 2 0 225.336 0.582 50 30 BCEARP C=CCc1c(C)[nH+]c(N)nc1N1CC[NH2+][C@H](C)C1 ZINC000095377226 132240660 /nfs/dbraw/zinc/24/06/60/132240660.db2.gz IZYSHSYIDZWYEK-SECBINFHSA-N 2 0 247.346 0.894 50 30 BCEARP C[C@H]1CCC[N@H+](CCNC(=[NH2+])NC2CC2)C1 ZINC000252509803 524086243 /nfs/dbraw/zinc/08/62/43/524086243.db2.gz YWAZJGZKQSHPAC-JTQLQIEISA-N 2 0 224.352 0.785 50 30 BCEARP C[C@@H]1CCC[N@H+](CCNC(=[NH2+])NC2CC2)C1 ZINC000252509804 524220935 /nfs/dbraw/zinc/22/09/35/524220935.db2.gz YWAZJGZKQSHPAC-SNVBAGLBSA-N 2 0 224.352 0.785 50 30 BCEARP CC(=O)c1ccc(NC(=[NH2+])NC(N)=[NH2+])cc1 ZINC000005434465 342763752 /nfs/dbraw/zinc/76/37/52/342763752.db2.gz UJKOPWHENIWDKJ-UHFFFAOYSA-N 2 0 219.248 0.318 50 30 BCEARP COCCNC(=[NH2+])NC[C@@H](C)[N@H+](C)C1CC1 ZINC000065532923 361590313 /nfs/dbraw/zinc/59/03/13/361590313.db2.gz AAASZYZTMLIIOY-SECBINFHSA-N 2 0 228.340 0.020 50 30 BCEARP CC[C@@H](CNC(=[NH2+])NCCOC)[NH+]1CCCC1 ZINC000066245274 388656452 /nfs/dbraw/zinc/65/64/52/388656452.db2.gz QBNXIPYNRDBIIS-NSHDSACASA-N 2 0 242.367 0.412 50 30 BCEARP CC[C@@H](C)NC(=[NH2+])NCCC[NH+](C)C ZINC000058185116 398071858 /nfs/dbraw/zinc/07/18/58/398071858.db2.gz JURYFBAAXQDZPP-SECBINFHSA-N 2 0 200.330 0.641 50 30 BCEARP CCc1ccccc1NC(=[NH2+])NC(N)=[NH2+] ZINC000020458492 347451746 /nfs/dbraw/zinc/45/17/46/347451746.db2.gz BYZOWXVLGZJDGW-UHFFFAOYSA-N 2 0 205.265 0.869 50 30 BCEARP COCCNC(=[NH2+])NC[C@H](C)[N@H+](C)C1CC1 ZINC000065532918 361591126 /nfs/dbraw/zinc/59/11/26/361591126.db2.gz AAASZYZTMLIIOY-VIFPVBQESA-N 2 0 228.340 0.020 50 30 BCEARP CN(C)C(=[NH+]CCC[NH+]1CCCC1)N(C)C ZINC000225545455 371554745 /nfs/dbraw/zinc/55/47/45/371554745.db2.gz JBUHDRYYAPEJCI-UHFFFAOYSA-N 2 0 226.368 0.952 50 30 BCEARP CNC(=[NH2+])NCCC[N@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000058363329 384999071 /nfs/dbraw/zinc/99/90/71/384999071.db2.gz YZNGQORGEQGOFK-AOOOYVTPSA-N 2 0 228.340 0.020 50 30 BCEARP [NH3+]C[C@H]1CC[N@H+](Cc2ccc(C#CCO)cc2)C1 ZINC000071771372 387114893 /nfs/dbraw/zinc/11/48/93/387114893.db2.gz YTPOCVBRWFXPBB-OAHLLOKOSA-N 2 0 244.338 0.811 50 30 BCEARP CNC(=[NH2+])NC[C@@H]1CCC[N@@H+](C(C)C)C1 ZINC000095958195 388793761 /nfs/dbraw/zinc/79/37/61/388793761.db2.gz ULBLAUWWDDCUHZ-JTQLQIEISA-N 2 0 212.341 0.641 50 30 BCEARP CNC(=[NH2+])NC[C@H]1CCC[N@@H+](C(C)C)C1 ZINC000095958194 388794269 /nfs/dbraw/zinc/79/42/69/388794269.db2.gz ULBLAUWWDDCUHZ-SNVBAGLBSA-N 2 0 212.341 0.641 50 30 BCEARP CCOC(=O)c1ccc(NC(=[NH2+])NC(N)=[NH2+])cc1 ZINC000005575643 170294699 /nfs/dbraw/zinc/29/46/99/170294699.db2.gz UBTZZZSMYKDIKG-UHFFFAOYSA-N 2 0 249.274 0.293 50 30 BCEARP CNC(NCCC[N@@H+]1CCC[C@H](C)C1)=[NH+]C ZINC000097000444 173210594 /nfs/dbraw/zinc/21/05/94/173210594.db2.gz IMDXGHSTBAYVPL-NSHDSACASA-N 2 0 226.368 0.903 50 30 BCEARP C=C(C)CNC(=[NH2+])NC[C@H]1CCC[N@H+]1CC ZINC000225545090 188180885 /nfs/dbraw/zinc/18/08/85/188180885.db2.gz MWBIXZBUBSFCGK-LLVKDONJSA-N 2 0 224.352 0.951 50 30 BCEARP C[NH+](C)CCO/N=C1\C[NH+]2CCC1CC2 ZINC000004128370 384042367 /nfs/dbraw/zinc/04/23/67/384042367.db2.gz GZCVZDFSQXKAPH-VAWYXSNFSA-N 2 0 211.309 0.646 50 30 BCEARP C=CCNC(=[NH2+])NCC[N@H+]1CCCC[C@@H]1C ZINC000058405079 388382668 /nfs/dbraw/zinc/38/26/68/388382668.db2.gz XNOALOBWTHGATF-NSHDSACASA-N 2 0 224.352 0.951 50 30 BCEARP C[C@@H](O)C[NH+]1CCC(C[NH2+]CCC#N)CC1 ZINC000069653315 388422849 /nfs/dbraw/zinc/42/28/49/388422849.db2.gz WOPSFPYDYLJMDH-LLVKDONJSA-N 2 0 225.336 0.582 50 30 BCEARP CC[C@@H](CNC(=[NH2+])NC1CC1)[NH+]1CCCC1 ZINC000066245286 388656577 /nfs/dbraw/zinc/65/65/77/388656577.db2.gz CEKXPLNXTIYIBB-NSHDSACASA-N 2 0 224.352 0.928 50 30 BCEARP CC[C@H](CNC(=[NH2+])NCCOC)[NH+]1CCCC1 ZINC000066245275 388656636 /nfs/dbraw/zinc/65/66/36/388656636.db2.gz QBNXIPYNRDBIIS-LLVKDONJSA-N 2 0 242.367 0.412 50 30 BCEARP CCNC(NC[C@@H](C1CC1)[NH+](C)C)=[NH+]CC ZINC000066245669 388657100 /nfs/dbraw/zinc/65/71/00/388657100.db2.gz AXRVFACNTPITPX-NSHDSACASA-N 2 0 226.368 0.902 50 30 BCEARP COCCNC(=[NH2+])NCC[NH+]1CCC(C)CC1 ZINC000058380086 174084021 /nfs/dbraw/zinc/08/40/21/174084021.db2.gz CEFGMFNCARSXDE-UHFFFAOYSA-N 2 0 242.367 0.269 50 30 BCEARP C=C(C)CNC(=[NH2+])NC[C@@H]1CCC[N@H+]1CC ZINC000252538285 518602631 /nfs/dbraw/zinc/60/26/31/518602631.db2.gz MWBIXZBUBSFCGK-NSHDSACASA-N 2 0 224.352 0.951 50 30 BCEARP CNC(NCC[N@@H+]1CCC[C@H](C)C1)=[NH+]C ZINC000241132867 524038800 /nfs/dbraw/zinc/03/88/00/524038800.db2.gz JMLXHCXDOSGLPU-JTQLQIEISA-N 2 0 212.341 0.513 50 30 BCEARP COCCNC(=[NH2+])NC[C@H](C)C[NH+]1CCCC1 ZINC000066245603 342729704 /nfs/dbraw/zinc/72/97/04/342729704.db2.gz PQWUSBSPVVSAJN-NSHDSACASA-N 2 0 242.367 0.269 50 30 BCEARP CC[N@H+](CCNC(=[NH2+])N[C@@H](C)COC)C(C)C ZINC000072272566 343127512 /nfs/dbraw/zinc/12/75/12/343127512.db2.gz GHUHVJHQWMARHI-NSHDSACASA-N 2 0 244.383 0.656 50 30 BCEARP C#Cc1cccc(NC(=[NH2+])NC(N)=[NH2+])c1 ZINC000020459012 347451117 /nfs/dbraw/zinc/45/11/17/347451117.db2.gz CPEKPECRXFUEOT-UHFFFAOYSA-N 2 0 201.233 0.498 50 30 BCEARP NC(=[NH2+])NC(=[NH2+])Nc1ccccc1Cl ZINC000016450314 181187607 /nfs/dbraw/zinc/18/76/07/181187607.db2.gz MKWFJPZMYHPQIA-UHFFFAOYSA-N 2 0 211.656 0.769 50 30 BCEARP COCCNC(=[NH2+])NC[C@@H](C)C[NH+]1CCCC1 ZINC000066245604 370091589 /nfs/dbraw/zinc/09/15/89/370091589.db2.gz PQWUSBSPVVSAJN-LLVKDONJSA-N 2 0 242.367 0.269 50 30 BCEARP CNC(NCCC[N@@H+]1CCC[C@@H](C)C1)=[NH+]C ZINC000097000440 173210693 /nfs/dbraw/zinc/21/06/93/173210693.db2.gz IMDXGHSTBAYVPL-LLVKDONJSA-N 2 0 226.368 0.903 50 30 BCEARP N#CCC[NH2+]CC1CC[NH+](CCO)CC1 ZINC000072253926 343097454 /nfs/dbraw/zinc/09/74/54/343097454.db2.gz IWDWWPNYKKUUGN-UHFFFAOYSA-N 2 0 211.309 0.194 50 30 BCEARP CNC(=[NH2+])NCCSCc1[nH]cnc1C ZINC000005116131 353556416 /nfs/dbraw/zinc/55/64/16/353556416.db2.gz OFFPEAOWWDXZOY-UHFFFAOYSA-N 2 0 227.337 0.485 50 30 BCEARP CC1CC[NH+](CCCNC(=[NH2+])N(C)C)CC1 ZINC000170908634 364701428 /nfs/dbraw/zinc/70/14/28/364701428.db2.gz CHWPRUDLXZXNQU-UHFFFAOYSA-N 2 0 226.368 0.985 50 30 BCEARP CNC(NC[C@H]1CCC[N@@H+]1CC(C)C)=[NH+]C ZINC000130555931 385261071 /nfs/dbraw/zinc/26/10/71/385261071.db2.gz WSNRFLWLGJGOSA-LLVKDONJSA-N 2 0 226.368 0.902 50 30 BCEARP CC[NH+](CC)[C@H](C)CNC(=[NH2+])NC1CC1 ZINC000069350415 388414860 /nfs/dbraw/zinc/41/48/60/388414860.db2.gz ZYCQTBRJYZZGQW-SECBINFHSA-N 2 0 212.341 0.783 50 30 BCEARP [NH3+]C[C@@H]1CC[N@H+](Cc2ccc(C#CCO)cc2)C1 ZINC000071771374 387114387 /nfs/dbraw/zinc/11/43/87/387114387.db2.gz YTPOCVBRWFXPBB-HNNXBMFYSA-N 2 0 244.338 0.811 50 30 BCEARP C=C(C)C[NH2+]CC1CC[NH+](CCO)CC1 ZINC000084670842 488078130 /nfs/dbraw/zinc/07/81/30/488078130.db2.gz QSNPEQJCYHHELA-UHFFFAOYSA-N 2 0 212.337 0.856 50 30 BCEARP C[NH+]=C(NCC[N@H+](C)C(C)C)NC1CC1 ZINC000252481429 398342833 /nfs/dbraw/zinc/34/28/33/398342833.db2.gz CLSSQEWMPMSVHD-UHFFFAOYSA-N 2 0 212.341 0.654 50 30 BCEARP CC[NH+](CC)CCCNC(=[NH2+])NCCOC ZINC000072280337 343133454 /nfs/dbraw/zinc/13/34/54/343133454.db2.gz SGOQGFSKAIQAMV-UHFFFAOYSA-N 2 0 230.356 0.269 50 30 BCEARP NC(=[NH2+])NC(=[NH2+])Nc1cc(F)cc(F)c1 ZINC000002243313 181188026 /nfs/dbraw/zinc/18/80/26/181188026.db2.gz AMGKKUWXIHUMII-UHFFFAOYSA-N 2 0 213.191 0.394 50 30 BCEARP NC(=[NH2+])NC(=[NH2+])NC12CC3CC(CC(C3)C1)C2 ZINC000002529349 181188536 /nfs/dbraw/zinc/18/85/36/181188536.db2.gz DZFJHDNHQUMWMX-UHFFFAOYSA-N 2 0 235.335 0.753 50 30 BCEARP C[C@@H](O)C[NH+]1CCC(C[N@H+](C)CCC#N)CC1 ZINC000069896969 384816813 /nfs/dbraw/zinc/81/68/13/384816813.db2.gz QPNLROHSPJJGOY-GFCCVEGCSA-N 2 0 239.363 0.925 50 30 BCEARP CCNC(NC[C@H](C1CC1)[NH+](C)C)=[NH+]CC ZINC000066245670 388657165 /nfs/dbraw/zinc/65/71/65/388657165.db2.gz AXRVFACNTPITPX-LLVKDONJSA-N 2 0 226.368 0.902 50 30 BCEARP C[C@H]1Cc2ccccc2N1C(=[NH2+])NC(N)=[NH2+] ZINC000006714207 177389642 /nfs/dbraw/zinc/38/96/42/177389642.db2.gz IJFDVPAOUUJQQA-ZETCQYMHSA-N 2 0 217.276 0.646 50 30 BCEARP