smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)Nc1ccc(C(=O)Cn2cc[nH+]c2)cc1 ZINC000001853984 187241653 /nfs/dbraw/zinc/24/16/53/187241653.db2.gz JLEREJKILFDBFF-UHFFFAOYSA-N 1 2 243.266 1.724 1 0 BDAFLO O[C@@H]1CN=CNc2c1[nH+]cn2Cc1ccccc1 ZINC000001872365 183208858 /nfs/dbraw/zinc/20/88/58/183208858.db2.gz ZHXZKSYUECAEFG-LLVKDONJSA-N 1 2 242.282 1.228 1 0 BDAFLO Cc1nn(C)c2c1[NH+]=C(C)N1C2=N[C@H](C)[C@@H]1C ZINC000100918594 168137209 /nfs/dbraw/zinc/13/72/09/168137209.db2.gz OLDNXXDKTXYRCS-SVRRBLITSA-N 1 2 231.303 1.631 1 0 BDAFLO Cc1nn(C)c2c1[NH+]=C(C)N1C[C@H](C)N=C21 ZINC000100920804 168138021 /nfs/dbraw/zinc/13/80/21/168138021.db2.gz VJTDTMBPCVRULB-LURJTMIESA-N 1 2 217.276 1.243 1 0 BDAFLO Cc1cccn2c(CSCCO)c[nH+]c12 ZINC000026726115 179354787 /nfs/dbraw/zinc/35/47/87/179354787.db2.gz KVKIFFNEGQGKFT-UHFFFAOYSA-N 1 2 222.313 1.868 1 0 BDAFLO Cc1[nH+]cn2c1cnnc2Nc1cccnc1 ZINC000029414416 180289217 /nfs/dbraw/zinc/28/92/17/180289217.db2.gz LTZACWQAKKBCED-UHFFFAOYSA-N 1 2 226.243 1.571 1 0 BDAFLO Cc1[nH+]cn2c1cnnc2NCc1ccco1 ZINC000029406769 180289873 /nfs/dbraw/zinc/28/98/73/180289873.db2.gz VEOXYEQNEPMJGW-UHFFFAOYSA-N 1 2 229.243 1.638 1 0 BDAFLO CCC[N@@H+]1CCO[C@H](c2cc(O)cc(O)c2)C1 ZINC000028957422 169205265 /nfs/dbraw/zinc/20/52/65/169205265.db2.gz VZDVSSOINOOOOJ-ZDUSSCGKSA-N 1 2 237.299 1.881 1 0 BDAFLO CCC[N@H+]1CCO[C@H](c2cc(O)cc(O)c2)C1 ZINC000028957422 169205267 /nfs/dbraw/zinc/20/52/67/169205267.db2.gz VZDVSSOINOOOOJ-ZDUSSCGKSA-N 1 2 237.299 1.881 1 0 BDAFLO C[N@@H+]1CCO[C@](O)(c2ccc3ccccc3c2)C1 ZINC000064527489 173109715 /nfs/dbraw/zinc/10/97/15/173109715.db2.gz GEKUOIIEILOFRF-HNNXBMFYSA-N 1 2 243.306 1.947 1 0 BDAFLO C[N@H+]1CCO[C@](O)(c2ccc3ccccc3c2)C1 ZINC000064527489 173109718 /nfs/dbraw/zinc/10/97/18/173109718.db2.gz GEKUOIIEILOFRF-HNNXBMFYSA-N 1 2 243.306 1.947 1 0 BDAFLO [NH3+]C1CCC(C[C@@H](C(=O)[O-])c2c[nH+]c[nH]2)CC1 ZINC000026248994 181341353 /nfs/dbraw/zinc/34/13/53/181341353.db2.gz QDWZLLMKOBKAAN-UDNWOFFPSA-N 1 2 237.303 1.486 1 0 BDAFLO [NH3+]C1CCC(C[C@@H](C(=O)[O-])c2c[nH]c[nH+]2)CC1 ZINC000026248994 181341356 /nfs/dbraw/zinc/34/13/56/181341356.db2.gz QDWZLLMKOBKAAN-UDNWOFFPSA-N 1 2 237.303 1.486 1 0 BDAFLO CCC[N@@H+]1CCO[C@@H](c2cc(O)cc(O)c2)C1 ZINC000028957421 169205391 /nfs/dbraw/zinc/20/53/91/169205391.db2.gz VZDVSSOINOOOOJ-CYBMUJFWSA-N 1 2 237.299 1.881 1 0 BDAFLO CCC[N@H+]1CCO[C@@H](c2cc(O)cc(O)c2)C1 ZINC000028957421 169205392 /nfs/dbraw/zinc/20/53/92/169205392.db2.gz VZDVSSOINOOOOJ-CYBMUJFWSA-N 1 2 237.299 1.881 1 0 BDAFLO Cc1nn(C)c2c1[NH+]=C(C)N1C2=N[C@@H](C)[C@@H]1C ZINC000100918599 168137303 /nfs/dbraw/zinc/13/73/03/168137303.db2.gz OLDNXXDKTXYRCS-XPUUQOCRSA-N 1 2 231.303 1.631 1 0 BDAFLO Cc1nn(C)c2c1[NH+]=C(C)N1C[C@H](C(C)C)N=C21 ZINC000100924079 168137466 /nfs/dbraw/zinc/13/74/66/168137466.db2.gz KHLCQAWUFPIFRY-SNVBAGLBSA-N 1 2 245.330 1.879 1 0 BDAFLO C[NH+]1CCN(C[C@H]2Cc3ccccc3C2=O)CC1 ZINC000022924893 173084917 /nfs/dbraw/zinc/08/49/17/173084917.db2.gz SEXWEUPATCACQF-CYBMUJFWSA-N 1 2 244.338 1.289 1 0 BDAFLO C[N@@H+]1CCO[C@@](O)(c2ccc3ccccc3c2)C1 ZINC000064527490 173104864 /nfs/dbraw/zinc/10/48/64/173104864.db2.gz GEKUOIIEILOFRF-OAHLLOKOSA-N 1 2 243.306 1.947 1 0 BDAFLO C[N@H+]1CCO[C@@](O)(c2ccc3ccccc3c2)C1 ZINC000064527490 173104867 /nfs/dbraw/zinc/10/48/67/173104867.db2.gz GEKUOIIEILOFRF-OAHLLOKOSA-N 1 2 243.306 1.947 1 0 BDAFLO CC(C)(C[NH3+])CC[C@H](C(=O)[O-])c1c[nH+]c[nH]1 ZINC000026270175 187255227 /nfs/dbraw/zinc/25/52/27/187255227.db2.gz HNCZMIXMYAMRQL-QMMMGPOBSA-N 1 2 225.292 1.343 1 0 BDAFLO CC(C)(C[NH3+])CC[C@H](C(=O)[O-])c1c[nH]c[nH+]1 ZINC000026270175 187255229 /nfs/dbraw/zinc/25/52/29/187255229.db2.gz HNCZMIXMYAMRQL-QMMMGPOBSA-N 1 2 225.292 1.343 1 0 BDAFLO CCC1=[NH+]c2c(C)nn(C)c2C2=N[C@H](C)CN21 ZINC000100919761 168510222 /nfs/dbraw/zinc/51/02/22/168510222.db2.gz KEPDTSPQAAEBIC-SSDOTTSWSA-N 1 2 231.303 1.633 1 0 BDAFLO Cc1cccc(Nc2cc(NCCO)nc[nH+]2)c1 ZINC000003815083 179159093 /nfs/dbraw/zinc/15/90/93/179159093.db2.gz JUAWTNMXJGPKET-UHFFFAOYSA-N 1 2 244.298 1.933 1 0 BDAFLO Cc1cccc(Nc2cc(NCCO)[nH+]cn2)c1 ZINC000003815083 179159094 /nfs/dbraw/zinc/15/90/94/179159094.db2.gz JUAWTNMXJGPKET-UHFFFAOYSA-N 1 2 244.298 1.933 1 0 BDAFLO Cc1nn(C)c2c1nc(C)n1c(C)c(C)[nH+]c21 ZINC000027523299 180073377 /nfs/dbraw/zinc/07/33/77/180073377.db2.gz GJCGYZHZLVGGFO-UHFFFAOYSA-N 1 2 229.287 1.850 1 0 BDAFLO O=c1[nH]oc(C2CC[NH2+]CC2)c1-c1cccnc1 ZINC000036088332 183310032 /nfs/dbraw/zinc/31/00/32/183310032.db2.gz LTSAESFXDBXRGS-UHFFFAOYSA-N 1 2 245.282 1.909 1 0 BDAFLO COc1ccc2c(cc3c(NN)[nH+]ncn32)c1 ZINC000025980725 175218823 /nfs/dbraw/zinc/21/88/23/175218823.db2.gz ZZQWJWVKFRSWEZ-UHFFFAOYSA-N 1 2 229.243 1.177 1 0 BDAFLO Cc1nn(C)c2c1[NH+]=C(C(C)C)N1C[C@@H](C)N=C21 ZINC000101336565 180361751 /nfs/dbraw/zinc/36/17/51/180361751.db2.gz KTKPPWMAKGGVHD-MRVPVSSYSA-N 1 2 245.330 1.879 1 0 BDAFLO NC(=O)c1ccccc1OCCn1cc[nH+]c1 ZINC000029219333 181306002 /nfs/dbraw/zinc/30/60/02/181306002.db2.gz MXYYVVKITIOHFO-UHFFFAOYSA-N 1 2 231.255 1.061 1 0 BDAFLO CCOC(=O)Cc1[nH]c2c(cccc2N)[nH+]1 ZINC000063540340 170236811 /nfs/dbraw/zinc/23/68/11/170236811.db2.gz KRWXTTZXSCKDAP-UHFFFAOYSA-N 1 2 219.244 1.251 1 0 BDAFLO C[NH+]1CCN([C@H]2CCc3ccccc3C2=O)CC1 ZINC000029039239 173094121 /nfs/dbraw/zinc/09/41/21/173094121.db2.gz HSVQUWIFRPRPSJ-AWEZNQCLSA-N 1 2 244.338 1.432 1 0 BDAFLO Cc1cccc2[nH+]cc(CSCCO)n21 ZINC000026726110 179231123 /nfs/dbraw/zinc/23/11/23/179231123.db2.gz YJVDGBYSUZDTHR-UHFFFAOYSA-N 1 2 222.313 1.868 1 0 BDAFLO CCNC(=S)NCCCCc1c[nH]c[nH+]1 ZINC000013741799 170105010 /nfs/dbraw/zinc/10/50/10/170105010.db2.gz MCHABOYVLKVMMV-UHFFFAOYSA-N 1 2 226.349 1.216 1 0 BDAFLO CCNC(=S)NCCCCc1c[nH+]c[nH]1 ZINC000013741799 170105012 /nfs/dbraw/zinc/10/50/12/170105012.db2.gz MCHABOYVLKVMMV-UHFFFAOYSA-N 1 2 226.349 1.216 1 0 BDAFLO COc1ccc(Cl)cc1C(=O)NC[NH+](C)C ZINC000028346410 188109738 /nfs/dbraw/zinc/10/97/38/188109738.db2.gz IDCMOWQEPQWSLR-UHFFFAOYSA-N 1 2 242.706 1.598 1 0 BDAFLO O=c1[nH]n(-c2ccc(Cl)c(Cl)c2)n[o+]1 ZINC000029310462 183305000 /nfs/dbraw/zinc/30/50/00/183305000.db2.gz UHUAHPOQPYUONY-UHFFFAOYSA-O 1 2 233.034 1.359 1 0 BDAFLO CC(C)NC(=S)NCCCc1c[nH+]c[nH]1 ZINC000013741794 167092586 /nfs/dbraw/zinc/09/25/86/167092586.db2.gz IBEDDWFKTGPOKV-UHFFFAOYSA-N 1 2 226.349 1.215 1 0 BDAFLO CC(C)NC(=S)NCCCc1c[nH]c[nH+]1 ZINC000013741794 167092588 /nfs/dbraw/zinc/09/25/88/167092588.db2.gz IBEDDWFKTGPOKV-UHFFFAOYSA-N 1 2 226.349 1.215 1 0 BDAFLO CCn1nc(C)c2c1C1=N[C@H](C)CN1C(C)=[NH+]2 ZINC000100924397 172249283 /nfs/dbraw/zinc/24/92/83/172249283.db2.gz JUSHBJUUSOUAOJ-SSDOTTSWSA-N 1 2 231.303 1.726 1 0 BDAFLO CC(C)(C)c1cn(CCCc2c[nH]c[nH+]2)nn1 ZINC000066112774 188129744 /nfs/dbraw/zinc/12/97/44/188129744.db2.gz ZFDZUBGJLKYAKC-UHFFFAOYSA-N 1 2 233.319 1.932 1 0 BDAFLO CC(C)(C)c1cn(CCCc2c[nH+]c[nH]2)nn1 ZINC000066112774 188129745 /nfs/dbraw/zinc/12/97/45/188129745.db2.gz ZFDZUBGJLKYAKC-UHFFFAOYSA-N 1 2 233.319 1.932 1 0 BDAFLO NC1=[NH+]C=C([O-])C1c1[nH]c2ccccc2[nH+]1 ZINC000101657725 181339084 /nfs/dbraw/zinc/33/90/84/181339084.db2.gz VTRFMCBBNNFRSJ-UHFFFAOYSA-N 1 2 214.228 1.203 1 0 BDAFLO C[C@H]1CC(=O)N[NH+]=C1/C=C/c1ccc(N)cc1 ZINC000027094654 177062912 /nfs/dbraw/zinc/06/29/12/177062912.db2.gz HLMWLVGDSWQOAQ-IYNCYZAOSA-N 1 2 229.283 1.794 1 0 BDAFLO Cc1cc2[nH+]cn(CS(C)(=O)=O)c2cc1C ZINC000000807992 178304939 /nfs/dbraw/zinc/30/49/39/178304939.db2.gz ZXKUGTGLUSBVPF-UHFFFAOYSA-N 1 2 238.312 1.655 3 0 BDAFLO Cc1[nH+]c2ccccc2n1Cc1nnc(N)o1 ZINC000013219465 180104769 /nfs/dbraw/zinc/10/47/69/180104769.db2.gz VRHRZJXFRDJLHQ-UHFFFAOYSA-N 1 2 229.243 1.358 1 0 BDAFLO Cc1nn(-c2ccccc2)c2nc[nH+]c(N)c12 ZINC000082292505 180331323 /nfs/dbraw/zinc/33/13/23/180331323.db2.gz NUJRIFUQIQAKOJ-UHFFFAOYSA-N 1 2 225.255 1.706 1 0 BDAFLO NC(=O)c1ccc(OCCn2cc[nH+]c2)cc1 ZINC000029215982 181300956 /nfs/dbraw/zinc/30/09/56/181300956.db2.gz DVALIYTWWUIPGC-UHFFFAOYSA-N 1 2 231.255 1.061 1 0 in-vivo BDAFLO [NH3+]C1=C[C@@H]2C(C(F)(F)F)=CC(=O)N[C@@H]2C=C1 ZINC000101416145 181337822 /nfs/dbraw/zinc/33/78/22/181337822.db2.gz GJUSPXYMRWRUHA-HTRCEHHLSA-N 1 2 230.189 1.002 1 0 BDAFLO CCC[N@@H+]1COC[C@@H]2c3cc(O)ccc3OC[C@H]21 ZINC000026655017 169210083 /nfs/dbraw/zinc/21/00/83/169210083.db2.gz ZFSOBPVEIKTNQS-CHWSQXEVSA-N 1 2 249.310 1.937 1 0 BDAFLO CCC[N@H+]1COC[C@@H]2c3cc(O)ccc3OC[C@H]21 ZINC000026655017 169210084 /nfs/dbraw/zinc/21/00/84/169210084.db2.gz ZFSOBPVEIKTNQS-CHWSQXEVSA-N 1 2 249.310 1.937 1 0 BDAFLO CCC(=O)NC1=[NH+]C[C@H](c2ccccc2)N1 ZINC000027718380 188110475 /nfs/dbraw/zinc/11/04/75/188110475.db2.gz ZQUFLFOYRQRRCD-SNVBAGLBSA-N 1 2 217.272 1.213 1 0 BDAFLO Nc1n[nH]c2cc(-c3cc[nH+]c(N)c3)ccc12 ZINC000066123849 188129863 /nfs/dbraw/zinc/12/98/63/188129863.db2.gz ZGGQWYNAIUGBBN-UHFFFAOYSA-N 1 2 225.255 1.789 1 0 BDAFLO [NH3+]C1=C[C@H]2C(C(F)(F)F)=CC(=O)N[C@@H]2C=C1 ZINC000101416141 181338317 /nfs/dbraw/zinc/33/83/17/181338317.db2.gz GJUSPXYMRWRUHA-POYBYMJQSA-N 1 2 230.189 1.002 1 0 BDAFLO O=c1oc(N[C@H]2[NH2+]CCS2)nc2ccccc21 ZINC000013779188 183012485 /nfs/dbraw/zinc/01/24/85/183012485.db2.gz CUKFBYWYNJLWMP-LLVKDONJSA-N 1 2 249.295 1.220 1 0 BDAFLO O[C@H]1CCc2ccccc2[C@@H]1n1cc[nH+]c1 ZINC000066066150 183242244 /nfs/dbraw/zinc/24/22/44/183242244.db2.gz WHMQNWFLJPMLOL-STQMWFEESA-N 1 2 214.268 1.780 1 0 BDAFLO Cc1nn(C)c2c1[NH+]=C(C)N1CC(C)(C)N=C21 ZINC000102222131 168137783 /nfs/dbraw/zinc/13/77/83/168137783.db2.gz RFHURMNANNCRKS-UHFFFAOYSA-N 1 2 231.303 1.633 1 0 BDAFLO Cc1nn(C)c2c1[NH+]=C(C)N1C2=N[C@H](C)[C@H]1C ZINC000100918603 168138356 /nfs/dbraw/zinc/13/83/56/168138356.db2.gz OLDNXXDKTXYRCS-HTRCEHHLSA-N 1 2 231.303 1.631 1 0 BDAFLO CN(C)c1ccc([C@H]2C[C@H]3CC[C@@H]2[NH2+]3)cn1 ZINC000029554449 172561327 /nfs/dbraw/zinc/56/13/27/172561327.db2.gz MKOQIVDOPMBHHG-UTUOFQBUSA-N 1 2 217.316 1.756 1 0 BDAFLO CCCCCCn1c[nH+]c2c1NC=NC[C@@H]2O ZINC000013807434 581093384 /nfs/dbraw/zinc/09/33/84/581093384.db2.gz STMONNTYIUSYFY-JTQLQIEISA-N 1 2 236.319 1.951 1 0 BDAFLO Cc1nn(C)c2c1[NH+]=C(C(C)C)N1C[C@H](C)N=C21 ZINC000101336570 180362247 /nfs/dbraw/zinc/36/22/47/180362247.db2.gz KTKPPWMAKGGVHD-QMMMGPOBSA-N 1 2 245.330 1.879 1 0 BDAFLO CCC(=O)NC1=[NH+]C[C@@H](c2ccccc2)N1 ZINC000027718387 188109846 /nfs/dbraw/zinc/10/98/46/188109846.db2.gz ZQUFLFOYRQRRCD-JTQLQIEISA-N 1 2 217.272 1.213 1 0 BDAFLO O[C@H]1CN=CNc2c1[nH+]cn2Cc1ccccc1 ZINC000013207466 183244944 /nfs/dbraw/zinc/24/49/44/183244944.db2.gz ZHXZKSYUECAEFG-NSHDSACASA-N 1 2 242.282 1.228 1 0 BDAFLO CC(C)NC(=S)NCCCCc1c[nH]c[nH+]1 ZINC000013741801 167091738 /nfs/dbraw/zinc/09/17/38/167091738.db2.gz BAFIAMAZLRISIH-UHFFFAOYSA-N 1 2 240.376 1.605 1 0 BDAFLO CC(C)NC(=S)NCCCCc1c[nH+]c[nH]1 ZINC000013741801 167091739 /nfs/dbraw/zinc/09/17/39/167091739.db2.gz BAFIAMAZLRISIH-UHFFFAOYSA-N 1 2 240.376 1.605 1 0 BDAFLO C[NH+]1CCN(C[C@@H]2Cc3ccccc3C2=O)CC1 ZINC000022924888 173084339 /nfs/dbraw/zinc/08/43/39/173084339.db2.gz SEXWEUPATCACQF-ZDUSSCGKSA-N 1 2 244.338 1.289 1 0 BDAFLO C(=C/[NH+]1CCCCC1)\c1nnc2ccncc2n1 ZINC000049672591 166225454 /nfs/dbraw/zinc/22/54/54/166225454.db2.gz FVFLEPQOOUXUQA-WEVVVXLNSA-N 1 2 241.298 1.876 1 0 BDAFLO Cc1nn(C)c2c1[NH+]=C(C)N1C[C@@H](C)N=C21 ZINC000100920802 168137980 /nfs/dbraw/zinc/13/79/80/168137980.db2.gz VJTDTMBPCVRULB-ZCFIWIBFSA-N 1 2 217.276 1.243 1 0 BDAFLO CN(C)c1ccc2[nH+]c(N)nc(N)c2c1Cl ZINC000045189942 172563846 /nfs/dbraw/zinc/56/38/46/172563846.db2.gz YUTIWGCQKKKLLJ-UHFFFAOYSA-N 1 2 237.694 1.514 1 0 BDAFLO CCn1nc(C)c2c1C1=N[C@@H](C)CN1C(C)=[NH+]2 ZINC000100924402 172249501 /nfs/dbraw/zinc/24/95/01/172249501.db2.gz JUSHBJUUSOUAOJ-ZETCQYMHSA-N 1 2 231.303 1.726 1 0 BDAFLO CNC(=S)N1CCC(c2c[nH+]c[nH]2)CC1 ZINC000103272191 173316081 /nfs/dbraw/zinc/31/60/81/173316081.db2.gz UBILUGYGNXUBSZ-UHFFFAOYSA-N 1 2 224.333 1.093 1 0 BDAFLO CNC(=S)N1CCC(c2c[nH]c[nH+]2)CC1 ZINC000103272191 173316083 /nfs/dbraw/zinc/31/60/83/173316083.db2.gz UBILUGYGNXUBSZ-UHFFFAOYSA-N 1 2 224.333 1.093 1 0 BDAFLO COc1ccc2c(c1)OC[C@H](n1cc[nH+]c1)C2=O ZINC000027324983 175213502 /nfs/dbraw/zinc/21/35/02/175213502.db2.gz KZUMHHDCILLSDV-NSHDSACASA-N 1 2 244.250 1.708 1 0 BDAFLO CCCCCCn1c[nH+]c2c1NC=NC[C@H]2O ZINC000013807436 581093382 /nfs/dbraw/zinc/09/33/82/581093382.db2.gz STMONNTYIUSYFY-SNVBAGLBSA-N 1 2 236.319 1.951 1 0 BDAFLO OCc1ccc(OCCCc2c[nH]c[nH+]2)cc1 ZINC000013814532 183165772 /nfs/dbraw/zinc/16/57/72/183165772.db2.gz VNRIYUQJMFTRBI-UHFFFAOYSA-N 1 2 232.283 1.914 1 0 BDAFLO OCc1ccc(OCCCc2c[nH+]c[nH]2)cc1 ZINC000013814532 183165774 /nfs/dbraw/zinc/16/57/74/183165774.db2.gz VNRIYUQJMFTRBI-UHFFFAOYSA-N 1 2 232.283 1.914 1 0 BDAFLO CC1=C(c2ccc(-n3cc[nH+]c3)cc2)CNC1=O ZINC000000002732 168088360 /nfs/dbraw/zinc/08/83/60/168088360.db2.gz LFSVTQCVEVAXED-UHFFFAOYSA-N 1 2 239.278 1.776 1 0 BDAFLO COC(=O)c1ccc(OCCc2c[nH]c[nH+]2)cc1 ZINC000013758823 173886795 /nfs/dbraw/zinc/88/67/95/173886795.db2.gz SDTWMCSAEQUZEK-UHFFFAOYSA-N 1 2 246.266 1.818 1 0 BDAFLO COC(=O)c1ccc(OCCc2c[nH+]c[nH]2)cc1 ZINC000013758823 173886798 /nfs/dbraw/zinc/88/67/98/173886798.db2.gz SDTWMCSAEQUZEK-UHFFFAOYSA-N 1 2 246.266 1.818 1 0 BDAFLO O=c1oc(N[C@@H]2[NH2+]CCS2)nc2ccccc21 ZINC000013779186 188280119 /nfs/dbraw/zinc/28/01/19/188280119.db2.gz CUKFBYWYNJLWMP-NSHDSACASA-N 1 2 249.295 1.220 1 0 BDAFLO CCCN1C(=O)OC[C@@H]1Cc1c[nH+]c[nH]1 ZINC000029312419 169184521 /nfs/dbraw/zinc/18/45/21/169184521.db2.gz RCVKOSWUBBWVEL-VIFPVBQESA-N 1 2 209.249 1.183 1 0 BDAFLO CCCN1C(=O)OC[C@@H]1Cc1c[nH]c[nH+]1 ZINC000029312419 169184523 /nfs/dbraw/zinc/18/45/23/169184523.db2.gz RCVKOSWUBBWVEL-VIFPVBQESA-N 1 2 209.249 1.183 1 0 BDAFLO Cc1nn(C)c2c1[NH+]=C(C1CC1)N1C[C@H](C)N=C21 ZINC000101309228 180361817 /nfs/dbraw/zinc/36/18/17/180361817.db2.gz UOTREFZLVOZIDS-ZETCQYMHSA-N 1 2 243.314 1.633 1 0 BDAFLO CN1C=[NH+]c2nc[nH]c2[C@H]1NCc1ccccc1 ZINC000027405900 172974960 /nfs/dbraw/zinc/97/49/60/172974960.db2.gz JFKDUWJWQAHYNL-ZDUSSCGKSA-N 1 2 241.298 1.803 1 0 BDAFLO CCC[N@@H+]1CCO[C@@H]2c3cccc(O)c3OC[C@H]21 ZINC000026279841 169205711 /nfs/dbraw/zinc/20/57/11/169205711.db2.gz PQZVZHFVFJNYNL-DGCLKSJQSA-N 1 2 249.310 1.937 1 0 BDAFLO CCC[N@H+]1CCO[C@@H]2c3cccc(O)c3OC[C@H]21 ZINC000026279841 169205712 /nfs/dbraw/zinc/20/57/12/169205712.db2.gz PQZVZHFVFJNYNL-DGCLKSJQSA-N 1 2 249.310 1.937 1 0 BDAFLO COc1ccc(C[n+]2cccc(O)c2)cc1 ZINC000001636238 175118042 /nfs/dbraw/zinc/11/80/42/175118042.db2.gz BESKJBQNYNSCDV-UHFFFAOYSA-O 1 2 216.260 1.737 1 0 BDAFLO C[C@@H]1C(=O)NN=C1c1ccc(-n2cc[nH+]c2)cc1 ZINC000100698270 176047478 /nfs/dbraw/zinc/04/74/78/176047478.db2.gz CUUNRMYFRFXWPI-VIFPVBQESA-N 1 2 240.266 1.342 1 0 BDAFLO CCCNC(=S)NCCCc1c[nH+]c[nH]1 ZINC000013741793 169254341 /nfs/dbraw/zinc/25/43/41/169254341.db2.gz XHNGLMGAJKRGKS-UHFFFAOYSA-N 1 2 226.349 1.216 1 0 BDAFLO CCCNC(=S)NCCCc1c[nH]c[nH+]1 ZINC000013741793 169254342 /nfs/dbraw/zinc/25/43/42/169254342.db2.gz XHNGLMGAJKRGKS-UHFFFAOYSA-N 1 2 226.349 1.216 1 0 BDAFLO Cc1nn(C)c2c1[NH+]=C(C)N1C2=N[C@@H](C)[C@H]1C ZINC000100918606 168137380 /nfs/dbraw/zinc/13/73/80/168137380.db2.gz OLDNXXDKTXYRCS-POYBYMJQSA-N 1 2 231.303 1.631 1 0 BDAFLO CCn1nc(C)c2c1C1=NCCN1C(C)=[NH+]2 ZINC000100920368 172249298 /nfs/dbraw/zinc/24/92/98/172249298.db2.gz MYAFETNELZKADZ-UHFFFAOYSA-N 1 2 217.276 1.337 1 0 BDAFLO C[NH+]1CCN([C@@H]2CCc3ccccc3C2=O)CC1 ZINC000029039237 173091982 /nfs/dbraw/zinc/09/19/82/173091982.db2.gz HSVQUWIFRPRPSJ-CQSZACIVSA-N 1 2 244.338 1.432 1 0 BDAFLO COc1ccc2ccc3[nH+]c(CO)cn3c2c1 ZINC000040465224 175225570 /nfs/dbraw/zinc/22/55/70/175225570.db2.gz QRNBSUQWJPGMCR-UHFFFAOYSA-N 1 2 228.251 1.988 1 0 BDAFLO [NH3+]C1=C[C@H]2C(C(F)(F)F)=CC(=O)N[C@H]2C=C1 ZINC000101416148 181338495 /nfs/dbraw/zinc/33/84/95/181338495.db2.gz GJUSPXYMRWRUHA-XPUUQOCRSA-N 1 2 230.189 1.002 1 0 BDAFLO CCCCc1nc2ncnc-2c2[nH+]c(C)[nH]n21 ZINC000013475509 169027998 /nfs/dbraw/zinc/02/79/98/169027998.db2.gz QJMWXEZAWUTEAM-UHFFFAOYSA-N 1 2 230.275 1.652 1 0 BDAFLO COc1ccc2c(c1)OC[C@@H](n1cc[nH+]c1)C2=O ZINC000027324988 175212262 /nfs/dbraw/zinc/21/22/62/175212262.db2.gz KZUMHHDCILLSDV-LLVKDONJSA-N 1 2 244.250 1.708 1 0 BDAFLO c1cc(C2=NO[C@@H](C[NH+]3CCOCC3)C2)co1 ZINC000066075249 183333992 /nfs/dbraw/zinc/33/39/92/183333992.db2.gz VONAFZDQAJKMMO-LLVKDONJSA-N 1 2 236.271 1.105 1 0 BDAFLO Cc1noc(C)c1-c1nccc(-n2cc[nH+]c2)n1 ZINC000004239460 180461874 /nfs/dbraw/zinc/46/18/74/180461874.db2.gz RNCSYPXFSWREED-UHFFFAOYSA-N 1 2 241.254 1.934 1 0 BDAFLO [NH3+]C1=C[C@@H]2C(C(F)(F)F)=CC(=O)N[C@H]2C=C1 ZINC000101416153 181338009 /nfs/dbraw/zinc/33/80/09/181338009.db2.gz GJUSPXYMRWRUHA-SVRRBLITSA-N 1 2 230.189 1.002 1 0 BDAFLO CCc1nc2c(C)nn(C)c2c2[nH+]ccn21 ZINC000027523298 172008726 /nfs/dbraw/zinc/00/87/26/172008726.db2.gz QFPSDFGJYXSERM-UHFFFAOYSA-N 1 2 215.260 1.487 1 0 BDAFLO COc1ccc2[nH+]cn(CCNC(C)=O)c2c1 ZINC000000008256 175229934 /nfs/dbraw/zinc/22/99/34/175229934.db2.gz GILSIDYMWWAJGM-UHFFFAOYSA-N 1 2 233.271 1.181 1 0 BDAFLO C[C@@H]1CC(=O)N[NH+]=C1/C=C/c1ccc(N)cc1 ZINC000027094647 176049822 /nfs/dbraw/zinc/04/98/22/176049822.db2.gz HLMWLVGDSWQOAQ-ILFKPUCNSA-N 1 2 229.283 1.794 1 0 BDAFLO O=c1[nH]n(-c2c(Cl)cccc2Cl)n[o+]1 ZINC000029312630 183304930 /nfs/dbraw/zinc/30/49/30/183304930.db2.gz CMRSYBFLEAQVSJ-UHFFFAOYSA-O 1 2 233.034 1.359 1 0 BDAFLO CCc1nc2c(C)nn(C)c2c2[nH+]cc(C)n21 ZINC000027523678 172008326 /nfs/dbraw/zinc/00/83/26/172008326.db2.gz GKUKTMSIXDTJPL-UHFFFAOYSA-N 1 2 229.287 1.795 1 0 BDAFLO C[C@H]1C(=O)NN=C1c1ccc(-n2cc[nH+]c2)cc1 ZINC000100698268 177060508 /nfs/dbraw/zinc/06/05/08/177060508.db2.gz CUUNRMYFRFXWPI-SECBINFHSA-N 1 2 240.266 1.342 1 0 BDAFLO Cc1cc(C[C@H](C(=O)[O-])c2c[nH+]c[nH]2)c[nH+]c1N ZINC000013974135 178056701 /nfs/dbraw/zinc/05/67/01/178056701.db2.gz XKXDTPUXXDHNME-VIFPVBQESA-N 1 2 246.270 1.106 1 0 BDAFLO Cc1cc(C[C@H](C(=O)[O-])c2c[nH]c[nH+]2)c[nH+]c1N ZINC000013974135 178056703 /nfs/dbraw/zinc/05/67/03/178056703.db2.gz XKXDTPUXXDHNME-VIFPVBQESA-N 1 2 246.270 1.106 1 0 BDAFLO NC(=[NH2+])Nc1nnc(-c2ccccc2O)s1 ZINC000028013162 181190749 /nfs/dbraw/zinc/19/07/49/181190749.db2.gz MUTRRJULFLVJIN-UHFFFAOYSA-N 1 2 235.272 1.216 1 0 BDAFLO O=c1c2cccc3cccc(c32)c2n1CCC[NH+]=2 ZINC000073402747 182987511 /nfs/dbraw/zinc/98/75/11/182987511.db2.gz BYZPJKNTZZEQMX-UHFFFAOYSA-N 1 2 236.274 1.897 1 0 BDAFLO CN1CNc2[nH+]cnc(NCc3ccccc3)c21 ZINC000027406848 173180382 /nfs/dbraw/zinc/18/03/82/173180382.db2.gz JTGDRYYAMCGEMS-UHFFFAOYSA-N 1 2 241.298 1.908 1 0 BDAFLO Cc1cc(C[C@@H](C(=O)[O-])c2c[nH+]c[nH]2)c[nH+]c1N ZINC000001492045 178053386 /nfs/dbraw/zinc/05/33/86/178053386.db2.gz XKXDTPUXXDHNME-SECBINFHSA-N 1 2 246.270 1.106 1 0 BDAFLO Cc1cc(C[C@@H](C(=O)[O-])c2c[nH]c[nH+]2)c[nH+]c1N ZINC000001492045 178053389 /nfs/dbraw/zinc/05/33/89/178053389.db2.gz XKXDTPUXXDHNME-SECBINFHSA-N 1 2 246.270 1.106 1 0 BDAFLO NC(=O)NCc1ccc(Cc2c[nH]c[nH+]2)cc1 ZINC000013439958 181259686 /nfs/dbraw/zinc/25/96/86/181259686.db2.gz BHASBYUOUKIUOB-UHFFFAOYSA-N 1 2 230.271 1.169 1 0 BDAFLO NC(=O)NCc1ccc(Cc2c[nH+]c[nH]2)cc1 ZINC000013439958 181259688 /nfs/dbraw/zinc/25/96/88/181259688.db2.gz BHASBYUOUKIUOB-UHFFFAOYSA-N 1 2 230.271 1.169 1 0 BDAFLO Cc1ccccc1-c1n[nH]c2nc[nH+]c(N)c21 ZINC000008581884 179237308 /nfs/dbraw/zinc/23/73/08/179237308.db2.gz CPMNKRVPHIWHLU-UHFFFAOYSA-N 1 2 225.255 1.911 1 0 BDAFLO O=c1ccc(Nc2[nH]c3ccccc3[nH+]2)n[nH]1 ZINC000103211294 183000169 /nfs/dbraw/zinc/00/01/69/183000169.db2.gz ILCDNUWJITYEPE-UHFFFAOYSA-N 1 2 227.227 1.390 1 0 BDAFLO C[NH+]1CCN(C2=CS(=O)c3ccccc32)CC1 ZINC000034822078 173076273 /nfs/dbraw/zinc/07/62/73/173076273.db2.gz QCTUMUYQNMXGIN-UHFFFAOYSA-N 1 2 248.351 1.354 1 0 BDAFLO CCCN1C(=O)OC[C@@H]1Cc1c[nH+]cn1C ZINC000029317141 169184897 /nfs/dbraw/zinc/18/48/97/169184897.db2.gz SSRVKOVWXIBSKB-JTQLQIEISA-N 1 2 223.276 1.193 1 0 BDAFLO c1cc(C2=NO[C@H](C[NH+]3CCOCC3)C2)co1 ZINC000066075247 183335363 /nfs/dbraw/zinc/33/53/63/183335363.db2.gz VONAFZDQAJKMMO-NSHDSACASA-N 1 2 236.271 1.105 1 0 BDAFLO NC(=O)Nc1ccc(OCCn2cc[nH+]c2)cc1 ZINC000029216856 181262370 /nfs/dbraw/zinc/26/23/70/181262370.db2.gz OXHACLMEJBRYLE-UHFFFAOYSA-N 1 2 246.270 1.453 1 0 BDAFLO CCCN1C(=O)OC[C@@H]1Cc1cn(C)c[nH+]1 ZINC000029316401 169184701 /nfs/dbraw/zinc/18/47/01/169184701.db2.gz UHGVXTZBCNZZGI-JTQLQIEISA-N 1 2 223.276 1.193 1 0 BDAFLO Cc1cc(C[N@H+]2CC[C@H]3C[C@H](C)O[C@@H]3C2)no1 ZINC000096070593 178003084 /nfs/dbraw/zinc/00/30/84/178003084.db2.gz YOSCCNPKSOEWCJ-XHVZSJERSA-N 1 2 236.315 1.982 1 0 BDAFLO Cc1cc(C[N@@H+]2CC[C@H]3C[C@H](C)O[C@@H]3C2)no1 ZINC000096070593 178003087 /nfs/dbraw/zinc/00/30/87/178003087.db2.gz YOSCCNPKSOEWCJ-XHVZSJERSA-N 1 2 236.315 1.982 1 0 BDAFLO Cc1ccc(-c2n[nH]c3nc[nH+]c(N)c32)cc1O ZINC000008581893 178331264 /nfs/dbraw/zinc/33/12/64/178331264.db2.gz ZTWYTYUOHYGWSG-UHFFFAOYSA-N 1 2 241.254 1.616 1 0 BDAFLO Cc1nn(C)c2c1[NH+]=C(C1CC1)N1C[C@@H](C)N=C21 ZINC000101309226 180361827 /nfs/dbraw/zinc/36/18/27/180361827.db2.gz UOTREFZLVOZIDS-SSDOTTSWSA-N 1 2 243.314 1.633 1 0 BDAFLO NC(=O)c1ccc(OCCCc2c[nH]c[nH+]2)cc1 ZINC000013813086 181301189 /nfs/dbraw/zinc/30/11/89/181301189.db2.gz MUCNSTQIBPDHKD-UHFFFAOYSA-N 1 2 245.282 1.520 1 0 BDAFLO NC(=O)c1ccc(OCCCc2c[nH+]c[nH]2)cc1 ZINC000013813086 181301191 /nfs/dbraw/zinc/30/11/91/181301191.db2.gz MUCNSTQIBPDHKD-UHFFFAOYSA-N 1 2 245.282 1.520 1 0 BDAFLO [NH3+]C1CCC(C[C@H](C(=O)[O-])c2c[nH+]c[nH]2)CC1 ZINC000026248999 181341755 /nfs/dbraw/zinc/34/17/55/181341755.db2.gz QDWZLLMKOBKAAN-RTBKNWGFSA-N 1 2 237.303 1.486 1 0 BDAFLO [NH3+]C1CCC(C[C@H](C(=O)[O-])c2c[nH]c[nH+]2)CC1 ZINC000026248999 181341757 /nfs/dbraw/zinc/34/17/57/181341757.db2.gz QDWZLLMKOBKAAN-RTBKNWGFSA-N 1 2 237.303 1.486 1 0 BDAFLO