smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc2c(c1)c1c3n2CC[NH+]=C3CCC1 ZINC000000032914 342670418 /nfs/dbraw/zinc/67/04/18/342670418.db2.gz YQUZIBDUSIKQDQ-UHFFFAOYSA-N 1 2 224.307 3.089 50 0 BGAALO c1ccc(CCc2[nH]c3ccccc3[nH+]2)cc1 ZINC000000041858 183395125 /nfs/dbraw/zinc/39/51/25/183395125.db2.gz BMLOBNVUJHKONU-UHFFFAOYSA-N 1 2 222.291 3.348 50 0 BGAALO Cc1ccc(CCNc2ccccc2C)c[nH+]1 ZINC000000054762 350313986 /nfs/dbraw/zinc/31/39/86/350313986.db2.gz ZVKBCTFIIZNGRV-UHFFFAOYSA-N 1 2 226.323 3.353 50 0 BGAALO Cc1ccc(CCNc2ccccc2)c[nH+]1 ZINC000000054763 342671506 /nfs/dbraw/zinc/67/15/06/342671506.db2.gz NYZHDBKVHXVXBL-UHFFFAOYSA-N 1 2 212.296 3.045 50 0 BGAALO CCc1c(-c2ccccc2)[nH+]c2c(N)cccn12 ZINC000000056297 582468540 /nfs/dbraw/zinc/46/85/40/582468540.db2.gz STVNOIYOHQIYEG-UHFFFAOYSA-N 1 2 237.306 3.146 50 0 BGAALO Cc1ccc2[nH+]c(-c3ccccc3)cn2c1 ZINC000000071122 383821648 /nfs/dbraw/zinc/82/16/48/383821648.db2.gz GYOZQHDHGJDZIQ-UHFFFAOYSA-N 1 2 208.264 3.310 50 0 BGAALO Cn1c(-c2ccccc2)cn2c3ccccc3[nH+]c12 ZINC000000071331 342672703 /nfs/dbraw/zinc/67/27/03/342672703.db2.gz IRWFBVGNNFTFET-UHFFFAOYSA-N 1 2 247.301 3.493 50 0 BGAALO Cc1cccn2cc(-c3ccccc3)[nH+]c12 ZINC000000073639 179357600 /nfs/dbraw/zinc/35/76/00/179357600.db2.gz CZYPXIUACURBEQ-UHFFFAOYSA-N 1 2 208.264 3.310 50 0 BGAALO c1c(-c2ccccc2)[nH+]c2n1CCCCC2 ZINC000000078436 183381027 /nfs/dbraw/zinc/38/10/27/183381027.db2.gz HVRKBGOKLRIGCC-UHFFFAOYSA-N 1 2 212.296 3.277 50 0 BGAALO Cc1[nH+]c2ccccc2n1-c1ccccc1 ZINC000000090644 180101330 /nfs/dbraw/zinc/10/13/30/180101330.db2.gz MGKPDVRJFZOSFV-UHFFFAOYSA-N 1 2 208.264 3.334 50 0 BGAALO CC(C)c1ccccc1NC1=[NH+]CCS1 ZINC000000098742 346403849 /nfs/dbraw/zinc/40/38/49/346403849.db2.gz IQMMGQSHSNTFLH-UHFFFAOYSA-N 1 2 220.341 3.325 50 0 BGAALO COc1ccc2c(c1)[C@@H](C)CC(C)(C)[NH2+]2 ZINC000000106331 175213478 /nfs/dbraw/zinc/21/34/78/175213478.db2.gz RGTTZMPTUIAPIG-VIFPVBQESA-N 1 2 205.301 3.393 50 0 BGAALO COc1ccc2c(c1)[C@H](C)CC(C)(C)[NH2+]2 ZINC000000106333 175215626 /nfs/dbraw/zinc/21/56/26/175215626.db2.gz RGTTZMPTUIAPIG-SECBINFHSA-N 1 2 205.301 3.393 50 0 BGAALO COc1ccc(C2=[NH+]CCc3sccc32)cc1 ZINC000000107350 175085273 /nfs/dbraw/zinc/08/52/73/175085273.db2.gz BYZQPJHAZYJXRH-UHFFFAOYSA-N 1 2 243.331 3.150 50 0 BGAALO FC(F)(F)c1ccc2c(c1)[nH+]c1n2CCCC1 ZINC000000111428 383827256 /nfs/dbraw/zinc/82/72/56/383827256.db2.gz RTLUUFHJNOXRIN-UHFFFAOYSA-N 1 2 240.228 3.391 50 0 BGAALO c1ccc(Cc2[nH]c3ccccc3[nH+]2)cc1 ZINC000000113392 384527601 /nfs/dbraw/zinc/52/76/01/384527601.db2.gz YTLQFZVCLXFFRK-UHFFFAOYSA-N 1 2 208.264 3.154 50 0 in-man BGAALO Cc1nc(Cn2c(C)[nH+]c3ccccc32)cs1 ZINC000000127496 342676129 /nfs/dbraw/zinc/67/61/29/342676129.db2.gz MIYWYMIRQKWONE-UHFFFAOYSA-N 1 2 243.335 3.158 50 0 BGAALO COc1cc2c(cc1OC)C(CC(C)C)=[NH+]CC2 ZINC000000128662 175024449 /nfs/dbraw/zinc/02/44/49/175024449.db2.gz COAYVFJQIHKDGW-UHFFFAOYSA-N 1 2 247.338 3.095 50 0 biogenic,in-vitro BGAALO Cc1[nH]c2cc(Cl)c(Cl)cc2[nH+]1 ZINC000000128936 180080068 /nfs/dbraw/zinc/08/00/68/180080068.db2.gz WMOBNOCVMZFPEN-UHFFFAOYSA-N 1 2 201.056 3.178 50 0 in-vitro BGAALO Cc1ccc(NC2=[NH+]CC(C)(C)S2)cc1 ZINC000000135015 350317801 /nfs/dbraw/zinc/31/78/01/350317801.db2.gz WYRQQEFNMIOLOH-UHFFFAOYSA-N 1 2 220.341 3.288 50 0 BGAALO CC1(C)C[NH+]=C(Nc2ccc(F)cc2)S1 ZINC000000135019 342676381 /nfs/dbraw/zinc/67/63/81/342676381.db2.gz CUESOELOZGCFPS-UHFFFAOYSA-N 1 2 224.304 3.119 50 0 BGAALO Cc1cccc(NC2=[NH+]CC(C)(C)S2)c1 ZINC000000135023 342676282 /nfs/dbraw/zinc/67/62/82/342676282.db2.gz ZDKXTUOZGDPHMI-UHFFFAOYSA-N 1 2 220.341 3.288 50 0 BGAALO C1=C(c2ccccc2)N2CCCC[NH+]=C2S1 ZINC000000144323 187243920 /nfs/dbraw/zinc/24/39/20/187243920.db2.gz JBVANCRNXWGIDN-UHFFFAOYSA-N 1 2 230.336 3.184 50 0 BGAALO C=C([NH2+]Cc1cccnc1)c1ccc(Cl)cc1 ZINC000000145279 383832734 /nfs/dbraw/zinc/83/27/34/383832734.db2.gz RPSYQXWYRQFUHL-UHFFFAOYSA-N 1 2 244.725 3.496 50 0 BGAALO Cc1ccc2[nH+]c(-c3ccc(F)cc3)cn2c1 ZINC000000153302 383833256 /nfs/dbraw/zinc/83/32/56/383833256.db2.gz WLMPCCSMVOBMIN-UHFFFAOYSA-N 1 2 226.254 3.449 50 0 BGAALO COc1ccc(-c2cn3cc(C)ccc3[nH+]2)cc1 ZINC000000154229 175036061 /nfs/dbraw/zinc/03/60/61/175036061.db2.gz NMWAPJFAOYBCIU-UHFFFAOYSA-N 1 2 238.290 3.318 50 0 BGAALO COc1ccc(Cn2cc[nH+]c2)cc1C(C)(C)C ZINC000000155467 188272196 /nfs/dbraw/zinc/27/21/96/188272196.db2.gz DUKDDGSDWJIMFJ-UHFFFAOYSA-N 1 2 244.338 3.238 50 0 BGAALO c1ccn(-c2ccccc2[NH+]2CCCCC2)c1 ZINC000000156167 132312827 /nfs/dbraw/zinc/31/28/27/132312827.db2.gz CHQZRMQJHWTVIQ-UHFFFAOYSA-N 1 2 226.323 3.468 50 0 BGAALO Cc1ccc([NH+]2C(C)=CC(=O)C=C2C)c(C)c1 ZINC000000168133 178345117 /nfs/dbraw/zinc/34/51/17/178345117.db2.gz AOFSIGOSSMIWHQ-UHFFFAOYSA-N 1 2 227.307 3.071 50 0 BGAALO Nc1cccn2c(-c3ccc(Cl)cc3)c[nH+]c12 ZINC000000168697 342678897 /nfs/dbraw/zinc/67/88/97/342678897.db2.gz ZJBJYIVBMSSSNZ-UHFFFAOYSA-N 1 2 243.697 3.237 50 0 BGAALO CC(=O)c1ccc2[nH]c(C)[nH+]c3cccc1c23 ZINC000000173072 383865819 /nfs/dbraw/zinc/86/58/19/383865819.db2.gz WWVSEHHVWZXCDY-UHFFFAOYSA-N 1 2 224.263 3.227 50 0 BGAALO Fc1cc2[nH+]cn(Cc3ccccc3)c2cc1F ZINC000000185510 342679536 /nfs/dbraw/zinc/67/95/36/342679536.db2.gz LTAFTOVBHWEYFI-UHFFFAOYSA-N 1 2 244.244 3.363 50 0 BGAALO Fc1ccc(NCc2cn3ccccc3[nH+]2)cc1 ZINC000000225267 344648353 /nfs/dbraw/zinc/64/83/53/344648353.db2.gz KEDRVNABWUCIII-UHFFFAOYSA-N 1 2 241.269 3.086 50 0 BGAALO Cc1[nH+]c2ccccc2n1Cc1ccccc1 ZINC000000225592 180104489 /nfs/dbraw/zinc/10/44/89/180104489.db2.gz UFSXKKJZEMLAJF-UHFFFAOYSA-N 1 2 222.291 3.393 50 0 BGAALO Cn1c2ccccc2n2cc(C(C)(C)C)[nH+]c12 ZINC000000228269 342680719 /nfs/dbraw/zinc/68/07/19/342680719.db2.gz CRUHNUKQMVBJGU-UHFFFAOYSA-N 1 2 227.311 3.124 50 0 BGAALO Clc1ccc(SCCn2cc[nH+]c2)cc1 ZINC000000235571 342680905 /nfs/dbraw/zinc/68/09/05/342680905.db2.gz CZIDFICWHIVZLS-UHFFFAOYSA-N 1 2 238.743 3.329 50 0 BGAALO COc1ccc(Cc2[nH]c3ccccc3[nH+]2)cc1 ZINC000000238279 175118261 /nfs/dbraw/zinc/11/82/61/175118261.db2.gz RRZBJTKIOFNONP-UHFFFAOYSA-N 1 2 238.290 3.162 50 0 BGAALO Fc1ccccc1Cc1[nH]c2ccccc2[nH+]1 ZINC000000246844 181014690 /nfs/dbraw/zinc/01/46/90/181014690.db2.gz NLKQUPPMKACILR-UHFFFAOYSA-N 1 2 226.254 3.293 50 0 BGAALO Cc1ccc(NC2=[NH+]C[C@@H](C)S2)c(C)c1 ZINC000000247167 344659850 /nfs/dbraw/zinc/65/98/50/344659850.db2.gz QZEPGSQSOWIZNM-SNVBAGLBSA-N 1 2 220.341 3.207 50 0 BGAALO Cc1ccc(NC2=[NH+]C[C@H](C)S2)c(C)c1 ZINC000000247170 344659571 /nfs/dbraw/zinc/65/95/71/344659571.db2.gz QZEPGSQSOWIZNM-JTQLQIEISA-N 1 2 220.341 3.207 50 0 BGAALO C[NH+](C)CC(=O)c1ccc(-c2ccccc2)cc1 ZINC000000247383 384991876 /nfs/dbraw/zinc/99/18/76/384991876.db2.gz BNFLSPBWCHLHEZ-UHFFFAOYSA-N 1 2 239.318 3.098 50 0 aggregator BGAALO Cc1ccc(Cc2[nH]c3ccccc3[nH+]2)cc1 ZINC000000255831 343269567 /nfs/dbraw/zinc/26/95/67/343269567.db2.gz HULPJQXXYCPOHN-UHFFFAOYSA-N 1 2 222.291 3.462 50 0 BGAALO Fc1ccc(Cc2[nH]c3ccccc3[nH+]2)cc1 ZINC000000266049 342681602 /nfs/dbraw/zinc/68/16/02/342681602.db2.gz NEHGGBXOZPFEFM-UHFFFAOYSA-N 1 2 226.254 3.293 50 0 BGAALO Fc1cccc(Cl)c1C[NH2+]Cc1ccco1 ZINC000000268549 342681755 /nfs/dbraw/zinc/68/17/55/342681755.db2.gz AECKFDYZTSBRNT-UHFFFAOYSA-N 1 2 239.677 3.362 50 0 BGAALO Cc1ccc(NCCc2ccc(C)[nH+]c2)cc1 ZINC000000270386 344670754 /nfs/dbraw/zinc/67/07/54/344670754.db2.gz AMVUDUKMQSYBIQ-UHFFFAOYSA-N 1 2 226.323 3.353 50 0 BGAALO Clc1ccc(Nc2cccc[nH+]2)cc1 ZINC000000290748 342682377 /nfs/dbraw/zinc/68/23/77/342682377.db2.gz PRZYJLBEQGBXQQ-UHFFFAOYSA-N 1 2 204.660 3.479 50 0 BGAALO COc1ccc(-c2cn3cccc(C)c3[nH+]2)cc1 ZINC000000301918 175036170 /nfs/dbraw/zinc/03/61/70/175036170.db2.gz YORHTJHBWSDUCE-UHFFFAOYSA-N 1 2 238.290 3.318 50 0 BGAALO Cc1cc(OCCn2cc[nH+]c2)ccc1C(C)C ZINC000000311163 178210597 /nfs/dbraw/zinc/21/05/97/178210597.db2.gz NHORTXAUJOVLHI-UHFFFAOYSA-N 1 2 244.338 3.394 50 0 BGAALO CC[C@@H](C)c1ccc(OCCn2cc[nH+]c2)cc1 ZINC000000311419 383853328 /nfs/dbraw/zinc/85/33/28/383853328.db2.gz OARFLUICUWNTEI-CYBMUJFWSA-N 1 2 244.338 3.476 50 0 BGAALO CC[C@H](C)c1ccc(OCCn2cc[nH+]c2)cc1 ZINC000000311422 383853744 /nfs/dbraw/zinc/85/37/44/383853744.db2.gz OARFLUICUWNTEI-ZDUSSCGKSA-N 1 2 244.338 3.476 50 0 BGAALO Cc1cc(OCCn2cc[nH+]c2)cc(C(C)C)c1 ZINC000000311819 178211457 /nfs/dbraw/zinc/21/14/57/178211457.db2.gz KBROTVKNGBIPGT-UHFFFAOYSA-N 1 2 244.338 3.394 50 0 BGAALO CC[C@@H](C)c1ccccc1OCCn1cc[nH+]c1 ZINC000000311949 383852655 /nfs/dbraw/zinc/85/26/55/383852655.db2.gz YVGPTGWMFKMECR-CYBMUJFWSA-N 1 2 244.338 3.476 50 0 BGAALO CC[C@H](C)c1ccccc1OCCn1cc[nH+]c1 ZINC000000311951 383854338 /nfs/dbraw/zinc/85/43/38/383854338.db2.gz YVGPTGWMFKMECR-ZDUSSCGKSA-N 1 2 244.338 3.476 50 0 BGAALO Cc1cccn2cc(-c3ccc(F)cc3)[nH+]c12 ZINC000000314971 179355431 /nfs/dbraw/zinc/35/54/31/179355431.db2.gz UDBRHPCMIXCPEW-UHFFFAOYSA-N 1 2 226.254 3.449 50 0 BGAALO c1ccc2c(c1)cc[nH+]c2N1CCCCC1 ZINC000000331450 132313552 /nfs/dbraw/zinc/31/35/52/132313552.db2.gz JBOILZFFYWYWNY-UHFFFAOYSA-N 1 2 212.296 3.225 50 0 BGAALO Cc1c(-c2ccc(C=O)cc2)[nH+]c2ccccn12 ZINC000000337711 342683838 /nfs/dbraw/zinc/68/38/38/342683838.db2.gz NFLQQTQJBSDHPL-UHFFFAOYSA-N 1 2 236.274 3.122 50 0 BGAALO Cc1ccc2[nH+]c(-c3cccc(O)c3)cn2c1 ZINC000000337744 383855630 /nfs/dbraw/zinc/85/56/30/383855630.db2.gz UUEXZZCBNLOVGI-UHFFFAOYSA-N 1 2 224.263 3.015 50 0 BGAALO C[C@H]1C[NH+]=C(Nc2cccc(Cl)c2)S1 ZINC000000340574 177281165 /nfs/dbraw/zinc/28/11/65/177281165.db2.gz IJFKYINDWFJRTB-ZETCQYMHSA-N 1 2 226.732 3.243 50 0 BGAALO C[C@@H]1C[NH+]=C(Nc2cccc(Cl)c2)S1 ZINC000000340576 176324080 /nfs/dbraw/zinc/32/40/80/176324080.db2.gz IJFKYINDWFJRTB-SSDOTTSWSA-N 1 2 226.732 3.243 50 0 BGAALO Cc1[nH+]c[nH]c1CSCc1ccccc1 ZINC000000346295 180122534 /nfs/dbraw/zinc/12/25/34/180122534.db2.gz BHVJVSJBJQPCAQ-UHFFFAOYSA-N 1 2 218.325 3.152 50 0 BGAALO Cc1[nH+]c[nH]c1CSCc1ccc(F)cc1 ZINC000000346429 346414565 /nfs/dbraw/zinc/41/45/65/346414565.db2.gz YSZLYVUEVSXOQA-UHFFFAOYSA-N 1 2 236.315 3.291 50 0 BGAALO CC(C)C[NH+]=C1Nc2cccc3cccc1c23 ZINC000000346688 167002511 /nfs/dbraw/zinc/00/25/11/167002511.db2.gz IMGHWABIBDILMK-UHFFFAOYSA-N 1 2 224.307 3.477 50 0 BGAALO CCc1ccc2cccc3c2c1[nH+]cn3C ZINC000000349624 383855605 /nfs/dbraw/zinc/85/56/05/383855605.db2.gz KSDXTGVBVLZEIX-UHFFFAOYSA-N 1 2 210.280 3.289 50 0 BGAALO C[NH+](C)c1ccc(N2Cc3ccccc3C2)cc1 ZINC000000367111 188099247 /nfs/dbraw/zinc/09/92/47/188099247.db2.gz POORPWLFWGIQIH-UHFFFAOYSA-N 1 2 238.334 3.273 50 0 BGAALO Cc1[nH+]c2cc(Cl)c(Cl)cc2n1C ZINC000000370098 180079947 /nfs/dbraw/zinc/07/99/47/180079947.db2.gz ZLJHHGSEAITOGJ-UHFFFAOYSA-N 1 2 215.083 3.189 50 0 BGAALO CC1=C(c2ccccc2)SC2=[NH+]CCCN12 ZINC000000384827 168088063 /nfs/dbraw/zinc/08/80/63/168088063.db2.gz MHVCXQFODQDVEC-UHFFFAOYSA-N 1 2 230.336 3.184 50 0 BGAALO COc1ccc(-c2[nH+]c3ccccn3c2C)cc1 ZINC000000389329 175040655 /nfs/dbraw/zinc/04/06/55/175040655.db2.gz CMEMAYHNIYUHNP-UHFFFAOYSA-N 1 2 238.290 3.318 50 0 BGAALO CCOc1ccc2[nH+]c(C)cc(C)c2c1 ZINC000000394257 170571094 /nfs/dbraw/zinc/57/10/94/170571094.db2.gz FSBLFAZODHUWJO-UHFFFAOYSA-N 1 2 201.269 3.250 50 0 BGAALO c1c(-c2ccccc2)[nH+]c2[nH]c3ccccc3n12 ZINC000000403642 183380720 /nfs/dbraw/zinc/38/07/20/183380720.db2.gz LOYLEFYQOSIFBB-UHFFFAOYSA-N 1 2 233.274 3.483 50 0 BGAALO C[C@@H](C[C@H]1CCCO1)c1[nH]c2ccccc2[nH+]1 ZINC000000490622 346860064 /nfs/dbraw/zinc/86/00/64/346860064.db2.gz PGKXHOXFSIQBOT-WDEREUQCSA-N 1 2 230.311 3.236 50 0 BGAALO C[C@H](C[C@H]1CCCO1)c1[nH]c2ccccc2[nH+]1 ZINC000000490623 346860516 /nfs/dbraw/zinc/86/05/16/346860516.db2.gz PGKXHOXFSIQBOT-GHMZBOCLSA-N 1 2 230.311 3.236 50 0 BGAALO Clc1ccc(-c2cn3c([nH+]2)CCC3)cc1 ZINC000000494695 346877866 /nfs/dbraw/zinc/87/78/66/346877866.db2.gz GFJNNGKTSOPVAY-UHFFFAOYSA-N 1 2 218.687 3.150 50 0 BGAALO Cc1ccccc1NC(=S)Nc1cc[nH+]cc1 ZINC000000496359 179303804 /nfs/dbraw/zinc/30/38/04/179303804.db2.gz VXPTWMMVHPOPHR-UHFFFAOYSA-N 1 2 243.335 3.199 50 0 BGAALO Clc1ccc2[nH+]c3ccccn3c2c1 ZINC000000501290 346911250 /nfs/dbraw/zinc/91/12/50/346911250.db2.gz LGLFJKQZXNXHIQ-UHFFFAOYSA-N 1 2 202.644 3.141 50 0 BGAALO Cc1[nH+]c2ccccc2n1CCC(C)C ZINC000000501414 180103632 /nfs/dbraw/zinc/10/36/32/180103632.db2.gz IHPBNESJNSISME-UHFFFAOYSA-N 1 2 202.301 3.391 50 0 BGAALO CCC(=O)Nc1c(C)c(CC)[nH+]c2ccccc21 ZINC000000506941 168241425 /nfs/dbraw/zinc/24/14/25/168241425.db2.gz GMNYEVUYPXEERR-UHFFFAOYSA-N 1 2 242.322 3.454 50 0 BGAALO CCn1c2ccccc2[nH+]c1CC(C)C ZINC000000509952 172142877 /nfs/dbraw/zinc/14/28/77/172142877.db2.gz NKPVFVHCDZWPNB-UHFFFAOYSA-N 1 2 202.301 3.255 50 0 BGAALO CCc1[nH+]c2ccccc2n1CC(C)C ZINC000000510396 172013661 /nfs/dbraw/zinc/01/36/61/172013661.db2.gz JRDFEESSDXTPJG-UHFFFAOYSA-N 1 2 202.301 3.255 50 0 BGAALO CCn1c2ccccc2[nH+]c1NCc1ccco1 ZINC000000513479 172146470 /nfs/dbraw/zinc/14/64/70/172146470.db2.gz XVKUMXLSEKBYCF-UHFFFAOYSA-N 1 2 241.294 3.261 50 0 BGAALO CC(=O)c1cccc(NC2=[NH+]CC(C)(C)S2)c1 ZINC000000528083 383875010 /nfs/dbraw/zinc/87/50/10/383875010.db2.gz SGIYTENWGQPFQJ-UHFFFAOYSA-N 1 2 248.351 3.183 50 0 BGAALO Clc1ccc(-c2c[nH+]c3n2CCC3)cc1 ZINC000000533951 346986314 /nfs/dbraw/zinc/98/63/14/346986314.db2.gz UROAGBRHXNLTPV-UHFFFAOYSA-N 1 2 218.687 3.150 50 0 BGAALO CCn1c2ccccc2[nH+]c1C(C)(C)C ZINC000000561408 172134508 /nfs/dbraw/zinc/13/45/08/172134508.db2.gz AIXIJAGAHMWQAO-UHFFFAOYSA-N 1 2 202.301 3.354 50 0 BGAALO CCCc1[nH+]c2ccccc2n1CCC ZINC000000572350 347054013 /nfs/dbraw/zinc/05/40/13/347054013.db2.gz RFQGGISTRHNFKH-UHFFFAOYSA-N 1 2 202.301 3.399 50 0 BGAALO Cn1c2ccccc2[nH+]c1CC(C)(C)C ZINC000000572581 385568474 /nfs/dbraw/zinc/56/84/74/385568474.db2.gz HFNCCEONYWKVRV-UHFFFAOYSA-N 1 2 202.301 3.162 50 0 BGAALO CCC(CC)c1[nH+]c2ccccc2n1C ZINC000000572592 385568786 /nfs/dbraw/zinc/56/87/86/385568786.db2.gz RIPDNGCQXKPMDZ-UHFFFAOYSA-N 1 2 202.301 3.477 50 0 BGAALO CC[C@@H](C)Cn1c(C)[nH+]c2ccccc21 ZINC000000608791 346420048 /nfs/dbraw/zinc/42/00/48/346420048.db2.gz RVDUEUQZKRGART-SNVBAGLBSA-N 1 2 202.301 3.391 50 0 BGAALO 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CCc1ccc(OC/C=C/Cn2cc[nH+]c2)cc1 ZINC000016623012 386269186 /nfs/dbraw/zinc/26/91/86/386269186.db2.gz IBYCZHADIVMADA-ONEGZZNKSA-N 1 2 242.322 3.081 50 0 BGAALO Cc1ccc(OC/C=C/Cn2cc[nH+]c2)cc1C ZINC000016623304 386281880 /nfs/dbraw/zinc/28/18/80/386281880.db2.gz LYKXAVJYUPXXDN-ONEGZZNKSA-N 1 2 242.322 3.135 50 0 BGAALO Cc1cccc(OC/C=C/Cn2cc[nH+]c2)c1C ZINC000016624155 179161897 /nfs/dbraw/zinc/16/18/97/179161897.db2.gz WTVQNFHWDFENGO-ONEGZZNKSA-N 1 2 242.322 3.135 50 0 BGAALO CCC(=O)Nc1cc(C)[nH+]c2ccc(C)cc12 ZINC000016625579 168242388 /nfs/dbraw/zinc/24/23/88/168242388.db2.gz DFGXORLOHLPHKY-UHFFFAOYSA-N 1 2 228.295 3.200 50 0 BGAALO Cc1ccc2[nH+]c(C)cc(NC(=O)C(C)C)c2c1 ZINC000016647974 363205733 /nfs/dbraw/zinc/20/57/33/363205733.db2.gz YTWSGZMASKSCHS-UHFFFAOYSA-N 1 2 242.322 3.446 50 0 BGAALO Clc1ccc(OCCCn2cc[nH+]c2)cc1 ZINC000016662291 342914001 /nfs/dbraw/zinc/91/40/01/342914001.db2.gz SKSDKBJVBWKTMH-UHFFFAOYSA-N 1 2 236.702 3.006 50 0 BGAALO c1ccc(N[NH+]=C2CCc3ccccc3N2)cc1 ZINC000016662358 360226434 /nfs/dbraw/zinc/22/64/34/360226434.db2.gz VGILMELVZDMKFG-UHFFFAOYSA-N 1 2 237.306 3.470 50 0 BGAALO Nc1ccc(-c2cccc(C(F)(F)F)c2)c[nH+]1 ZINC000016946513 342917850 /nfs/dbraw/zinc/91/78/50/342917850.db2.gz HZNFABRHAXANIU-UHFFFAOYSA-N 1 2 238.212 3.350 50 0 BGAALO CSc1ccc(-c2ccc(N)[nH+]c2)cc1 ZINC000016946527 342917848 /nfs/dbraw/zinc/91/78/48/342917848.db2.gz PASVSYPWLDYLMD-UHFFFAOYSA-N 1 2 216.309 3.053 50 0 BGAALO Clc1ccc(CNc2cccc[nH+]2)cc1 ZINC000018181459 342933584 /nfs/dbraw/zinc/93/35/84/342933584.db2.gz QCRNCCIQUTVWLT-UHFFFAOYSA-N 1 2 218.687 3.347 50 0 BGAALO COc1ccc2c(c1)[nH]c1c2cc[nH+]c1C ZINC000018847046 175217874 /nfs/dbraw/zinc/21/78/74/175217874.db2.gz BXNJHAXVSOCGBA-UHFFFAOYSA-N 1 2 212.252 3.033 50 0 aggregator,endogenous,in-man BGAALO CCCCNc1ccc2cccc(O)c2[nH+]1 ZINC000019093683 384509385 /nfs/dbraw/zinc/50/93/85/384509385.db2.gz JEHFWPXGFVJHCI-UHFFFAOYSA-N 1 2 216.284 3.152 50 0 in-vitro BGAALO CCN(CC)c1cc(C)c2ccccc2[nH+]1 ZINC000019118880 385171066 /nfs/dbraw/zinc/17/10/66/385171066.db2.gz BFCKVHWFVMGJFU-UHFFFAOYSA-N 1 2 214.312 3.389 50 0 BGAALO Cc1ccc2c(cccc2-c2cccc(N)[nH+]2)n1 ZINC000019336414 371131454 /nfs/dbraw/zinc/13/14/54/371131454.db2.gz GPIIREMOIWVETL-UHFFFAOYSA-N 1 2 235.290 3.187 50 0 BGAALO Nc1ccc2[nH]c(-c3cc(F)ccc3F)[nH+]c2c1 ZINC000019423205 342948150 /nfs/dbraw/zinc/94/81/50/342948150.db2.gz SJSLOFIDOXOORR-UHFFFAOYSA-N 1 2 245.232 3.090 50 0 BGAALO Cc1[nH]cc(-c2cccc3nc(C)ccc32)[nH+]1 ZINC000019730683 342954990 /nfs/dbraw/zinc/95/49/90/342954990.db2.gz SBGNCYAHFPFMJB-UHFFFAOYSA-N 1 2 223.279 3.242 50 0 BGAALO Cc1cc2[nH]c(-c3ccc(N)cc3)[nH+]c2cc1C ZINC000019733981 178300607 /nfs/dbraw/zinc/30/06/07/178300607.db2.gz VFCIVOLORKWIBB-UHFFFAOYSA-N 1 2 237.306 3.429 50 0 BGAALO Fc1cccc(Cl)c1CNc1cccc[nH+]1 ZINC000019772618 342956945 /nfs/dbraw/zinc/95/69/45/342956945.db2.gz LKOUQBAAWIKWPM-UHFFFAOYSA-N 1 2 236.677 3.486 50 0 BGAALO Fc1ccc(CNc2cccc[nH+]2)c(Cl)c1 ZINC000019772620 342957077 /nfs/dbraw/zinc/95/70/77/342957077.db2.gz ZUFMVDWMJPQLJA-UHFFFAOYSA-N 1 2 236.677 3.486 50 0 BGAALO Nc1ccc2[nH]c(-c3ccccc3Cl)[nH+]c2c1 ZINC000019807340 342958590 /nfs/dbraw/zinc/95/85/90/342958590.db2.gz QYKQXBLQZNCKPE-UHFFFAOYSA-N 1 2 243.697 3.466 50 0 BGAALO C1CC[C@@H]2S[C@@H]3CCCC[C@@H]3[NH+]=C2C1 ZINC000019865169 342960184 /nfs/dbraw/zinc/96/01/84/342960184.db2.gz IRXYYHMSABSUEY-WCQGTBRESA-N 1 2 209.358 3.428 50 0 BGAALO C1CC[C@@H]2S[C@@H]3CCCC[C@H]3[NH+]=C2C1 ZINC000019865172 384544408 /nfs/dbraw/zinc/54/44/08/384544408.db2.gz IRXYYHMSABSUEY-JLLWLGSASA-N 1 2 209.358 3.428 50 0 BGAALO Nc1ccc(Oc2ccc(Cl)cc2)c[nH+]1 ZINC000019869065 342960394 /nfs/dbraw/zinc/96/03/94/342960394.db2.gz INNKWABGIWYZHP-UHFFFAOYSA-N 1 2 220.659 3.110 50 0 BGAALO [NH3+]c1ccc2c(c1)CCCN2Cc1ccccc1 ZINC000019875180 132328826 /nfs/dbraw/zinc/32/88/26/132328826.db2.gz GSZJPCZHEBIRBW-UHFFFAOYSA-N 1 2 238.334 3.222 50 0 BGAALO CCOc1ccc([NH2+]C2CCCC2)cc1 ZINC000019902177 342961919 /nfs/dbraw/zinc/96/19/19/342961919.db2.gz PZYISIBBOBJZGO-UHFFFAOYSA-N 1 2 205.301 3.440 50 0 BGAALO COc1cc(OC)c([NH2+]C(C)C)cc1Cl ZINC000019910918 175007312 /nfs/dbraw/zinc/00/73/12/175007312.db2.gz RVLDYPQVNNBHDP-UHFFFAOYSA-N 1 2 229.707 3.178 50 0 BGAALO Nc1ccc(Nc2cccc(Cl)c2)c[nH+]1 ZINC000019951969 359971281 /nfs/dbraw/zinc/97/12/81/359971281.db2.gz GYGZMJHFMSZUHG-UHFFFAOYSA-N 1 2 219.675 3.061 50 0 BGAALO COc1ccc([NH2+]CCc2ccccc2)cc1 ZINC000019964714 175151085 /nfs/dbraw/zinc/15/10/85/175151085.db2.gz JAKMFKLSODSWBE-UHFFFAOYSA-N 1 2 227.307 3.350 50 0 BGAALO CC(=O)Nc1c2ccccc2[nH+]c2c1CCCC2 ZINC000020064272 342967412 /nfs/dbraw/zinc/96/74/12/342967412.db2.gz SRBYGPZWIFFPFS-UHFFFAOYSA-N 1 2 240.306 3.072 50 0 BGAALO Nc1ccc[nH+]c1Nc1ccc(Cl)cc1 ZINC000020317827 342981902 /nfs/dbraw/zinc/98/19/02/342981902.db2.gz BVPIXCUHSLXOOR-UHFFFAOYSA-N 1 2 219.675 3.061 50 0 BGAALO c1ccc(CNc2ccc3ccccc3[nH+]2)nc1 ZINC000021026386 386808317 /nfs/dbraw/zinc/80/83/17/386808317.db2.gz VFUXRFAJURRKPW-UHFFFAOYSA-N 1 2 235.290 3.242 50 0 BGAALO CCOc1cc(N(C(C)C)C(C)C)cc[nH+]1 ZINC000021982052 343031432 /nfs/dbraw/zinc/03/14/32/343031432.db2.gz HMKRKUOZCHSCIX-UHFFFAOYSA-N 1 2 222.332 3.104 50 0 BGAALO Nc1ccc([NH+]2CCCCC2)cc1C(F)(F)F ZINC000022216594 132332604 /nfs/dbraw/zinc/33/26/04/132332604.db2.gz ZFWRQDUMELCURK-UHFFFAOYSA-N 1 2 244.260 3.278 50 0 BGAALO CSc1ccccc1NCc1[nH]c[nH+]c1C ZINC000023282655 175583526 /nfs/dbraw/zinc/58/35/26/175583526.db2.gz UEYTYZJAHANXAC-UHFFFAOYSA-N 1 2 233.340 3.052 50 0 BGAALO Cc1cc(N)c2cc(Cl)cc(Cl)c2[nH+]1 ZINC000026440573 178103972 /nfs/dbraw/zinc/10/39/72/178103972.db2.gz XEUOBWNEEOZXBH-UHFFFAOYSA-N 1 2 227.094 3.432 50 0 BGAALO c1ccc(CCC2=[NH+]CCCS2)cc1 ZINC000026479275 188282818 /nfs/dbraw/zinc/28/28/18/188282818.db2.gz ZLIQZTDJNQRQIQ-UHFFFAOYSA-N 1 2 205.326 3.155 50 0 BGAALO CCOCc1c2c(cc3ccccc31)C[N@H+](C)C2 ZINC000026950938 359725838 /nfs/dbraw/zinc/72/58/38/359725838.db2.gz CZLZIJXWHJGQBB-UHFFFAOYSA-N 1 2 241.334 3.322 50 0 BGAALO CCOCc1c2c(cc3ccccc31)C[N@@H+](C)C2 ZINC000026950938 359725836 /nfs/dbraw/zinc/72/58/36/359725836.db2.gz CZLZIJXWHJGQBB-UHFFFAOYSA-N 1 2 241.334 3.322 50 0 BGAALO c1ccc(OCCc2[nH]c3ccccc3[nH+]2)cc1 ZINC000027997456 384920587 /nfs/dbraw/zinc/92/05/87/384920587.db2.gz VTHPJRVHNSHKNZ-UHFFFAOYSA-N 1 2 238.290 3.184 50 0 BGAALO Cc1cc(N)c2ccc(Cl)c(Cl)c2[nH+]1 ZINC000032099240 178103194 /nfs/dbraw/zinc/10/31/94/178103194.db2.gz YOXFYSBUBIJKKS-UHFFFAOYSA-N 1 2 227.094 3.432 50 0 BGAALO Cc1cc(N)c2c(Cl)ccc(Cl)c2[nH+]1 ZINC000032099242 178104187 /nfs/dbraw/zinc/10/41/87/178104187.db2.gz LYJNAWSOSQSLIL-UHFFFAOYSA-N 1 2 227.094 3.432 50 0 BGAALO Nc1cc[nH+]c2cc(Cl)c(Cl)cc12 ZINC000032099407 343229575 /nfs/dbraw/zinc/22/95/75/343229575.db2.gz ZVBRYIQQZDIPRV-UHFFFAOYSA-N 1 2 213.067 3.124 50 0 BGAALO Nc1cc[nH+]c2c(Cl)c(Cl)ccc12 ZINC000032099420 343229654 /nfs/dbraw/zinc/22/96/54/343229654.db2.gz LTNLLDGKTSLFRZ-UHFFFAOYSA-N 1 2 213.067 3.124 50 0 BGAALO Cc1cc(C)c(-c2cccc(N)[nH+]2)c(C)c1 ZINC000032516029 177834434 /nfs/dbraw/zinc/83/44/34/177834434.db2.gz BWGIINWMZYRCQF-UHFFFAOYSA-N 1 2 212.296 3.256 50 0 BGAALO Cc1[nH]cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000032537274 388398105 /nfs/dbraw/zinc/39/81/05/388398105.db2.gz KDRPFHWFZIYUGZ-UHFFFAOYSA-N 1 2 242.200 3.284 50 0 BGAALO Cc1[nH]c2ccc(OCc3ccccc3)cc2[nH+]1 ZINC000032603981 180083303 /nfs/dbraw/zinc/08/33/03/180083303.db2.gz MHUPUZTUFWWCGG-UHFFFAOYSA-N 1 2 238.290 3.450 50 0 BGAALO Cc1cc(N2c3ccccc3C[C@H]2C)nc(C)[nH+]1 ZINC000032779175 178123393 /nfs/dbraw/zinc/12/33/93/178123393.db2.gz JFHUFRGUKJIFOX-LLVKDONJSA-N 1 2 239.322 3.176 50 0 BGAALO Cc1cc(N2c3ccccc3C[C@@H]2C)nc(C)[nH+]1 ZINC000032779176 178124370 /nfs/dbraw/zinc/12/43/70/178124370.db2.gz JFHUFRGUKJIFOX-NSHDSACASA-N 1 2 239.322 3.176 50 0 BGAALO Cc1[nH]c(-c2cc(O)ccc2Cl)[nH+]c1C ZINC000033359277 386038011 /nfs/dbraw/zinc/03/80/11/386038011.db2.gz QLGREKQDWREFHN-UHFFFAOYSA-N 1 2 222.675 3.053 50 0 BGAALO Nc1cc(-c2ccccc2)[nH+]nc1-c1ccccc1 ZINC000033941967 343263014 /nfs/dbraw/zinc/26/30/14/343263014.db2.gz OMVKSAWRWPLGRN-UHFFFAOYSA-N 1 2 247.301 3.393 50 0 BGAALO FC(F)(F)c1ccc(-c2[nH]cc[nH+]2)cc1 ZINC000034566242 385284707 /nfs/dbraw/zinc/28/47/07/385284707.db2.gz SWDKWZQLMUSLRH-UHFFFAOYSA-N 1 2 212.174 3.096 50 0 BGAALO FC(F)(F)c1cccc(-c2[nH]cc[nH+]2)c1 ZINC000034759460 180894313 /nfs/dbraw/zinc/89/43/13/180894313.db2.gz FKNKITNWTIFPFX-UHFFFAOYSA-N 1 2 212.174 3.096 50 0 BGAALO CC(C)Cc1[nH]c2ccc(Cl)cc2[nH+]1 ZINC000035635561 188111975 /nfs/dbraw/zinc/11/19/75/188111975.db2.gz TVAHQWFLWCOWBT-UHFFFAOYSA-N 1 2 208.692 3.415 50 0 BGAALO FC(F)(F)c1ccc(CCn2cc[nH+]c2)cc1 ZINC000035855572 383877440 /nfs/dbraw/zinc/87/74/40/383877440.db2.gz VLTPUWOGFWGGNA-UHFFFAOYSA-N 1 2 240.228 3.145 50 0 BGAALO Cc1cc2[nH+]c(-c3ccc(F)cc3)cn2cc1N ZINC000036243838 178299781 /nfs/dbraw/zinc/29/97/81/178299781.db2.gz UEEMJVIJTNPDFW-UHFFFAOYSA-N 1 2 241.269 3.031 50 0 BGAALO C[C@H](Nc1ccc([NH+](C)C)cc1)c1ccccn1 ZINC000036335281 343316500 /nfs/dbraw/zinc/31/65/00/343316500.db2.gz QUTJNSPVXHAZGF-LBPRGKRZSA-N 1 2 241.338 3.321 50 0 BGAALO C[C@@H](Nc1ccc([NH+](C)C)cc1)c1ccccn1 ZINC000036335282 343316438 /nfs/dbraw/zinc/31/64/38/343316438.db2.gz QUTJNSPVXHAZGF-GFCCVEGCSA-N 1 2 241.338 3.321 50 0 BGAALO C1CC[C@@H]2S[C@H]3CCCC[C@H]3[NH+]=C2C1 ZINC000036372548 398022103 /nfs/dbraw/zinc/02/21/03/398022103.db2.gz IRXYYHMSABSUEY-USWWRNFRSA-N 1 2 209.358 3.428 50 0 BGAALO C1CC[C@@H]2S[C@H]3CCCC[C@@H]3[NH+]=C2C1 ZINC000036372549 343317063 /nfs/dbraw/zinc/31/70/63/343317063.db2.gz IRXYYHMSABSUEY-DLOVCJGASA-N 1 2 209.358 3.428 50 0 BGAALO Nc1ccc(Oc2cc[nH+]cc2)c(Cl)c1 ZINC000036667266 343322289 /nfs/dbraw/zinc/32/22/89/343322289.db2.gz RFMXRAUSNODZKR-UHFFFAOYSA-N 1 2 220.659 3.110 50 0 BGAALO Cc1cc([NH3+])ccc1N1CCc2ccccc2C1 ZINC000036950070 132343035 /nfs/dbraw/zinc/34/30/35/132343035.db2.gz JMHHOQLWWHTLND-UHFFFAOYSA-N 1 2 238.334 3.140 50 0 BGAALO Cc1cc([NH3+])ccc1N(C)Cc1ccccc1 ZINC000036950073 178105764 /nfs/dbraw/zinc/10/57/64/178105764.db2.gz PAYUBRVHTJEMGH-UHFFFAOYSA-N 1 2 226.323 3.214 50 0 BGAALO Cc1ccc(CNc2ccc[nH+]c2N(C)C)cc1 ZINC000037028622 361593329 /nfs/dbraw/zinc/59/33/29/361593329.db2.gz ZXOFOMKPYWTZCL-UHFFFAOYSA-N 1 2 241.338 3.068 50 0 BGAALO Cc1[nH]ncc1C[NH2+][C@@H](c1cccs1)C(C)C ZINC000037072900 388097028 /nfs/dbraw/zinc/09/70/28/388097028.db2.gz MICTXUGFVZIBSA-CYBMUJFWSA-N 1 2 249.383 3.267 50 0 BGAALO Cc1[nH]ncc1C[NH2+][C@H](c1cccs1)C(C)C ZINC000037072901 388097182 /nfs/dbraw/zinc/09/71/82/388097182.db2.gz MICTXUGFVZIBSA-ZDUSSCGKSA-N 1 2 249.383 3.267 50 0 BGAALO Cc1cc([C@@H](C)[NH2+]Cc2cn[nH]c2C)c(C)s1 ZINC000037123095 178228389 /nfs/dbraw/zinc/22/83/89/178228389.db2.gz LDEODZIQHOQHHV-SNVBAGLBSA-N 1 2 249.383 3.247 50 0 BGAALO Cc1cc([C@H](C)[NH2+]Cc2cn[nH]c2C)c(C)s1 ZINC000037123096 178250239 /nfs/dbraw/zinc/25/02/39/178250239.db2.gz LDEODZIQHOQHHV-JTQLQIEISA-N 1 2 249.383 3.247 50 0 BGAALO Oc1ccc([NH2+]CCc2ccccc2)cc1 ZINC000037131860 183274914 /nfs/dbraw/zinc/27/49/14/183274914.db2.gz PEDBLUYJRUEJIM-UHFFFAOYSA-N 1 2 213.280 3.047 50 0 BGAALO CCC[NH+](CCC)c1ccc(C)cc1N ZINC000037401130 169151879 /nfs/dbraw/zinc/15/18/79/169151879.db2.gz WHUSIQYLTDOMLT-UHFFFAOYSA-N 1 2 206.333 3.204 50 0 BGAALO c1ccc(NCCc2[nH]c3ccccc3[nH+]2)cc1 ZINC000037599370 388464402 /nfs/dbraw/zinc/46/44/02/388464402.db2.gz IVYROAAFSFXGOA-UHFFFAOYSA-N 1 2 237.306 3.218 50 0 BGAALO Cc1[nH]ncc1C[NH2+][C@@H](C)c1ccc(Cl)cc1 ZINC000037878776 371070840 /nfs/dbraw/zinc/07/08/40/371070840.db2.gz CYSVMWDDZCVLQQ-VIFPVBQESA-N 1 2 249.745 3.222 50 0 BGAALO Cc1[nH]ncc1C[NH2+][C@H](C)c1ccc(Cl)cc1 ZINC000037878777 388732399 /nfs/dbraw/zinc/73/23/99/388732399.db2.gz CYSVMWDDZCVLQQ-SECBINFHSA-N 1 2 249.745 3.222 50 0 BGAALO Cc1n[nH]cc1C[NH2+][C@H](C)c1ccc(Cl)cc1 ZINC000037878777 388732394 /nfs/dbraw/zinc/73/23/94/388732394.db2.gz CYSVMWDDZCVLQQ-SECBINFHSA-N 1 2 249.745 3.222 50 0 BGAALO Cc1[nH]ncc1C[NH2+][C@@H](C)c1cccc(Cl)c1 ZINC000037878780 371071297 /nfs/dbraw/zinc/07/12/97/371071297.db2.gz HKGZMCVLFIPIDQ-VIFPVBQESA-N 1 2 249.745 3.222 50 0 BGAALO Cc1[nH]ncc1C[NH2+][C@H](C)c1cccc(Cl)c1 ZINC000037878781 388732415 /nfs/dbraw/zinc/73/24/15/388732415.db2.gz HKGZMCVLFIPIDQ-SECBINFHSA-N 1 2 249.745 3.222 50 0 BGAALO Cc1n[nH]cc1C[NH2+][C@H](C)c1cccc(Cl)c1 ZINC000037878781 388732414 /nfs/dbraw/zinc/73/24/14/388732414.db2.gz HKGZMCVLFIPIDQ-SECBINFHSA-N 1 2 249.745 3.222 50 0 BGAALO CCc1ccc([C@@H](C)[NH2+]Cc2cn[nH]c2C)cc1 ZINC000037883041 388747392 /nfs/dbraw/zinc/74/73/92/388747392.db2.gz YJWFWMBORVPODS-LLVKDONJSA-N 1 2 243.354 3.131 50 0 BGAALO CCc1ccc([C@H](C)[NH2+]Cc2cn[nH]c2C)cc1 ZINC000037883043 388747025 /nfs/dbraw/zinc/74/70/25/388747025.db2.gz YJWFWMBORVPODS-NSHDSACASA-N 1 2 243.354 3.131 50 0 BGAALO Cc1[nH]ncc1C[NH2+][C@@H](c1ccccc1)C(C)C ZINC000037883059 350289906 /nfs/dbraw/zinc/28/99/06/350289906.db2.gz IQJCZIRZZZSFKV-OAHLLOKOSA-N 1 2 243.354 3.205 50 0 BGAALO Cc1[nH]ncc1C[NH2+][C@H](c1ccccc1)C(C)C ZINC000037883061 388748484 /nfs/dbraw/zinc/74/84/84/388748484.db2.gz IQJCZIRZZZSFKV-HNNXBMFYSA-N 1 2 243.354 3.205 50 0 BGAALO Nc1cccc(-c2ccc3ccccc3c2)[nH+]1 ZINC000038069047 343368252 /nfs/dbraw/zinc/36/82/52/343368252.db2.gz YUPHOUYKMQNITF-UHFFFAOYSA-N 1 2 220.275 3.484 50 0 BGAALO CN(Cc1ccccc1)c1[nH]c2ccccc2[nH+]1 ZINC000038342421 384081467 /nfs/dbraw/zinc/08/14/67/384081467.db2.gz PIISFZBXMDUUOH-UHFFFAOYSA-N 1 2 237.306 3.199 50 0 BGAALO CC(C)n1c2ccccc2[nH+]c1C1CC1 ZINC000039907672 350345204 /nfs/dbraw/zinc/34/52/04/350345204.db2.gz ULWALGSZZKSFBZ-UHFFFAOYSA-N 1 2 200.285 3.495 50 0 BGAALO CC[N@@H+](Cc1cc(C)on1)Cc1ccccc1 ZINC000039985811 373079317 /nfs/dbraw/zinc/07/93/17/373079317.db2.gz ZJWVOWNNARFFLS-UHFFFAOYSA-N 1 2 230.311 3.005 50 0 BGAALO CC[N@H+](Cc1cc(C)on1)Cc1ccccc1 ZINC000039985811 373079313 /nfs/dbraw/zinc/07/93/13/373079313.db2.gz ZJWVOWNNARFFLS-UHFFFAOYSA-N 1 2 230.311 3.005 50 0 BGAALO C/C=C/C[NH+](Cc1ccco1)Cc1ccco1 ZINC000040013621 518518438 /nfs/dbraw/zinc/51/84/38/518518438.db2.gz 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1 2 248.301 3.144 50 0 BGAALO CC[N@H+](Cc1cc(C)on1)Cc1cccc(F)c1 ZINC000040465926 373281312 /nfs/dbraw/zinc/28/13/12/373281312.db2.gz HNUWETYVPCWTJO-UHFFFAOYSA-N 1 2 248.301 3.144 50 0 BGAALO Clc1ccc2[nH+]ccc(-n3ccnc3)c2c1 ZINC000041479095 712719900 /nfs/dbraw/zinc/71/99/00/712719900.db2.gz YEOCRKSBSNOGTQ-UHFFFAOYSA-N 1 2 229.670 3.074 50 0 BGAALO Clc1ccc2[nH+]ccc(-n3cccn3)c2c1 ZINC000041496167 374143166 /nfs/dbraw/zinc/14/31/66/374143166.db2.gz ZROVGIXRFFZZCQ-UHFFFAOYSA-N 1 2 229.670 3.074 50 0 BGAALO Cc1cc(C[N@H+](C)Cc2cc(C)ccc2C)no1 ZINC000042132072 398330772 /nfs/dbraw/zinc/33/07/72/398330772.db2.gz OWNGOTJLKYSTRC-UHFFFAOYSA-N 1 2 244.338 3.232 50 0 BGAALO Cc1cc(C[N@@H+](C)Cc2cc(C)ccc2C)no1 ZINC000042132072 398330770 /nfs/dbraw/zinc/33/07/70/398330770.db2.gz OWNGOTJLKYSTRC-UHFFFAOYSA-N 1 2 244.338 3.232 50 0 BGAALO C[C@H](Nc1cccc[nH+]1)c1ccc(F)cc1 ZINC000042255698 360004376 /nfs/dbraw/zinc/00/43/76/360004376.db2.gz WVXUNMOAQBGMEW-JTQLQIEISA-N 1 2 216.259 3.394 50 0 BGAALO C[C@@H](Nc1cccc[nH+]1)c1ccc(F)cc1 ZINC000042255701 360004354 /nfs/dbraw/zinc/00/43/54/360004354.db2.gz WVXUNMOAQBGMEW-SNVBAGLBSA-N 1 2 216.259 3.394 50 0 BGAALO Cc1noc(C)c1C[N@H+](C)Cc1ccccc1F ZINC000042977742 388121131 /nfs/dbraw/zinc/12/11/31/388121131.db2.gz AJHFQEOXTXRUBU-UHFFFAOYSA-N 1 2 248.301 3.063 50 0 BGAALO Cc1noc(C)c1C[N@@H+](C)Cc1ccccc1F ZINC000042977742 388121129 /nfs/dbraw/zinc/12/11/29/388121129.db2.gz AJHFQEOXTXRUBU-UHFFFAOYSA-N 1 2 248.301 3.063 50 0 BGAALO CCCC[NH2+]c1ccc(N)cc1Br ZINC000043596594 384287433 /nfs/dbraw/zinc/28/74/33/384287433.db2.gz BIDQZTHZKMFFNS-UHFFFAOYSA-N 1 2 243.148 3.243 50 0 BGAALO Cc1noc(C)c1C[N@@H+](Cc1ccco1)C1CC1 ZINC000044648795 384352154 /nfs/dbraw/zinc/35/21/54/384352154.db2.gz MOEHVLTYMMCIKR-UHFFFAOYSA-N 1 2 246.310 3.049 50 0 BGAALO Cc1noc(C)c1C[N@H+](Cc1ccco1)C1CC1 ZINC000044648795 384352140 /nfs/dbraw/zinc/35/21/40/384352140.db2.gz MOEHVLTYMMCIKR-UHFFFAOYSA-N 1 2 246.310 3.049 50 0 BGAALO Cc1cc(C[N@@H+](Cc2cccs2)C2CC2)no1 ZINC000045006655 352556867 /nfs/dbraw/zinc/55/68/67/352556867.db2.gz QCOKKGHUASEHBG-UHFFFAOYSA-N 1 2 248.351 3.209 50 0 BGAALO Cc1cc(C[N@H+](Cc2cccs2)C2CC2)no1 ZINC000045006655 352556863 /nfs/dbraw/zinc/55/68/63/352556863.db2.gz QCOKKGHUASEHBG-UHFFFAOYSA-N 1 2 248.351 3.209 50 0 BGAALO Cc1ccc(CNc2cn[nH+]c3ccccc23)o1 ZINC000046087262 411157454 /nfs/dbraw/zinc/15/74/54/411157454.db2.gz HRJDCODCZRXGAB-UHFFFAOYSA-N 1 2 239.278 3.143 50 0 BGAALO Cc1cc(C[N@H+]2CCC[C@@H]2c2ccsc2)no1 ZINC000046089333 343539402 /nfs/dbraw/zinc/53/94/02/343539402.db2.gz UJEWOAGWILSEQS-CYBMUJFWSA-N 1 2 248.351 3.382 50 0 BGAALO Cc1cc(C[N@@H+]2CCC[C@@H]2c2ccsc2)no1 ZINC000046089333 343539401 /nfs/dbraw/zinc/53/94/01/343539401.db2.gz UJEWOAGWILSEQS-CYBMUJFWSA-N 1 2 248.351 3.382 50 0 BGAALO Cc1cc(C[N@H+]2CCC[C@H]2c2ccsc2)no1 ZINC000046089334 343539498 /nfs/dbraw/zinc/53/94/98/343539498.db2.gz UJEWOAGWILSEQS-ZDUSSCGKSA-N 1 2 248.351 3.382 50 0 BGAALO Cc1cc(C[N@@H+]2CCC[C@H]2c2ccsc2)no1 ZINC000046089334 343539497 /nfs/dbraw/zinc/53/94/97/343539497.db2.gz UJEWOAGWILSEQS-ZDUSSCGKSA-N 1 2 248.351 3.382 50 0 BGAALO C[C@@H]1c2cccn2CC[N@@H+]1Cc1ccc(F)cc1 ZINC000048355922 343250579 /nfs/dbraw/zinc/25/05/79/343250579.db2.gz POUYYODDOVURFU-GFCCVEGCSA-N 1 2 244.313 3.204 50 0 BGAALO C[C@@H]1c2cccn2CC[N@H+]1Cc1ccc(F)cc1 ZINC000048355922 343250577 /nfs/dbraw/zinc/25/05/77/343250577.db2.gz POUYYODDOVURFU-GFCCVEGCSA-N 1 2 244.313 3.204 50 0 BGAALO C[C@H]1c2cccn2CC[N@@H+]1Cc1ccc(F)cc1 ZINC000048355923 387420078 /nfs/dbraw/zinc/42/00/78/387420078.db2.gz POUYYODDOVURFU-LBPRGKRZSA-N 1 2 244.313 3.204 50 0 BGAALO C[C@H]1c2cccn2CC[N@H+]1Cc1ccc(F)cc1 ZINC000048355923 387420070 /nfs/dbraw/zinc/42/00/70/387420070.db2.gz POUYYODDOVURFU-LBPRGKRZSA-N 1 2 244.313 3.204 50 0 BGAALO C[NH+]1C=CC(=C2C=Nc3ccccc32)C=C1 ZINC000048520946 348658258 /nfs/dbraw/zinc/65/82/58/348658258.db2.gz IWKHDGYWPJFYKV-UHFFFAOYSA-N 1 2 208.264 3.129 50 0 BGAALO CNc1ccc(Nc2nc3ccccc3o2)c[nH+]1 ZINC000048608248 384116096 /nfs/dbraw/zinc/11/60/96/384116096.db2.gz DPLAAUKNPNVNMW-UHFFFAOYSA-N 1 2 240.266 3.008 50 0 BGAALO CC(C)(C)[NH2+]c1ccc(N)cc1Br ZINC000049844127 384576075 /nfs/dbraw/zinc/57/60/75/384576075.db2.gz LGDOOPDSFMBZII-UHFFFAOYSA-N 1 2 243.148 3.242 50 0 BGAALO CCCNc1cc[nH+]c2c(OC)cccc12 ZINC000050843587 169295669 /nfs/dbraw/zinc/29/56/69/169295669.db2.gz WIMIOLUXWFPTQU-UHFFFAOYSA-N 1 2 216.284 3.065 50 0 BGAALO C[N@@H+](Cc1ccccc1)Cc1cccnc1Cl ZINC000052709020 384744216 /nfs/dbraw/zinc/74/42/16/384744216.db2.gz XNOWFLCGMUUJMG-UHFFFAOYSA-N 1 2 246.741 3.367 50 0 BGAALO C[N@H+](Cc1ccccc1)Cc1cccnc1Cl ZINC000052709020 384744209 /nfs/dbraw/zinc/74/42/09/384744209.db2.gz XNOWFLCGMUUJMG-UHFFFAOYSA-N 1 2 246.741 3.367 50 0 BGAALO Cc1ccccc1C[N@@H+](C)Cc1cscn1 ZINC000052895493 179269231 /nfs/dbraw/zinc/26/92/31/179269231.db2.gz FIGLMVSNXISRNT-UHFFFAOYSA-N 1 2 232.352 3.084 50 0 BGAALO Cc1ccccc1C[N@H+](C)Cc1cscn1 ZINC000052895493 179269230 /nfs/dbraw/zinc/26/92/30/179269230.db2.gz 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/nfs/dbraw/zinc/93/84/43/356938443.db2.gz UOSAMSHRCHGFOW-UHFFFAOYSA-N 1 2 245.370 3.062 50 0 BGAALO CC(C)=CC[N@@H+]1CCC[C@H]1c1noc(C(C)C)n1 ZINC000075581729 188289029 /nfs/dbraw/zinc/28/90/29/188289029.db2.gz OYZKGIQGUJYFKH-LBPRGKRZSA-N 1 2 249.358 3.296 50 0 BGAALO CC(C)=CC[N@H+]1CCC[C@H]1c1noc(C(C)C)n1 ZINC000075581729 188289027 /nfs/dbraw/zinc/28/90/27/188289027.db2.gz OYZKGIQGUJYFKH-LBPRGKRZSA-N 1 2 249.358 3.296 50 0 BGAALO CC(C)=CC[N@@H+]1CCC[C@@H]1c1noc(C(C)C)n1 ZINC000075581731 187261619 /nfs/dbraw/zinc/26/16/19/187261619.db2.gz OYZKGIQGUJYFKH-GFCCVEGCSA-N 1 2 249.358 3.296 50 0 BGAALO CC(C)=CC[N@H+]1CCC[C@@H]1c1noc(C(C)C)n1 ZINC000075581731 187261617 /nfs/dbraw/zinc/26/16/17/187261617.db2.gz OYZKGIQGUJYFKH-GFCCVEGCSA-N 1 2 249.358 3.296 50 0 BGAALO Cn1c2ccccc2[nH+]c1C1CCCC1 ZINC000075840687 487713428 /nfs/dbraw/zinc/71/34/28/487713428.db2.gz BQOXLVSKNHLQHB-UHFFFAOYSA-N 1 2 200.285 3.231 50 0 BGAALO Cc1[nH+]c2ccc(F)c(F)c2n1C(C)(C)C ZINC000075972747 180092225 /nfs/dbraw/zinc/09/22/25/180092225.db2.gz ORIFKPFBPSQSPR-UHFFFAOYSA-N 1 2 224.254 3.378 50 0 BGAALO Fc1ccc2[nH]c(Cc3ccccc3)[nH+]c2c1 ZINC000076043545 388662694 /nfs/dbraw/zinc/66/26/94/388662694.db2.gz XFKQKXJZOVCXCF-UHFFFAOYSA-N 1 2 226.254 3.293 50 0 BGAALO COc1cccc(-n2cc[nH+]c2C2CC2)c1Cl ZINC000077406504 175238595 /nfs/dbraw/zinc/23/85/95/175238595.db2.gz FOMVYOPJHOPZME-UHFFFAOYSA-N 1 2 248.713 3.412 50 0 BGAALO Cc1c(O)ccc(-n2cc[nH+]c2C2CC2)c1C ZINC000077503792 384410877 /nfs/dbraw/zinc/41/08/77/384410877.db2.gz CWKWIXNRJQSYJM-UHFFFAOYSA-N 1 2 228.295 3.072 50 0 BGAALO CO[C@@H](CNc1cccc[nH+]1)c1ccc(F)cc1 ZINC000080701442 384575628 /nfs/dbraw/zinc/57/56/28/384575628.db2.gz UPALUESLFUUUIJ-ZDUSSCGKSA-N 1 2 246.285 3.020 50 0 BGAALO CO[C@H](CNc1cccc[nH+]1)c1ccc(F)cc1 ZINC000080701443 385203405 /nfs/dbraw/zinc/20/34/05/385203405.db2.gz UPALUESLFUUUIJ-CYBMUJFWSA-N 1 2 246.285 3.020 50 0 BGAALO Clc1ccc(CCn2cc[nH+]c2)c(Cl)c1 ZINC000082229599 635756034 /nfs/dbraw/zinc/75/60/34/635756034.db2.gz XHGHNWMWDVRXIS-UHFFFAOYSA-N 1 2 241.121 3.433 50 0 BGAALO CC(C)c1cn2ccc(Br)cc2[nH+]1 ZINC000082328825 384668376 /nfs/dbraw/zinc/66/83/76/384668376.db2.gz QUHAIUNOTQXCLB-UHFFFAOYSA-N 1 2 239.116 3.220 50 0 BGAALO Nc1ccc(-c2ccc(F)c(Cl)c2)c[nH+]1 ZINC000082366971 384675966 /nfs/dbraw/zinc/67/59/66/384675966.db2.gz OFIINFLNDRNROV-UHFFFAOYSA-N 1 2 222.650 3.123 50 0 BGAALO OCCC[C@@H](Nc1cccc[nH+]1)c1ccccc1 ZINC000084522370 183062586 /nfs/dbraw/zinc/06/25/86/183062586.db2.gz YKMBMORAULIPEU-CQSZACIVSA-N 1 2 242.322 3.007 50 0 BGAALO OCCC[C@H](Nc1cccc[nH+]1)c1ccccc1 ZINC000084522371 183063224 /nfs/dbraw/zinc/06/32/24/183063224.db2.gz YKMBMORAULIPEU-AWEZNQCLSA-N 1 2 242.322 3.007 50 0 BGAALO Cc1ccc(-c2ccc(N)[nH+]c2)c(Cl)c1 ZINC000085476710 178325934 /nfs/dbraw/zinc/32/59/34/178325934.db2.gz STCJCUAGLRIXBW-UHFFFAOYSA-N 1 2 218.687 3.293 50 0 BGAALO Nc1ccc(-c2cc(F)cc(Cl)c2)c[nH+]1 ZINC000085476799 181694220 /nfs/dbraw/zinc/69/42/20/181694220.db2.gz 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Cc1[nH+]cccc1N[C@@H]1CCC[C@@H](C)C1 ZINC000085711799 180225635 /nfs/dbraw/zinc/22/56/35/180225635.db2.gz WDYQRVWNLCDPDL-ZYHUDNBSSA-N 1 2 204.317 3.381 50 0 BGAALO Cc1[nH+]cccc1N[C@H]1CCC[C@@H](C)C1 ZINC000085711805 180227210 /nfs/dbraw/zinc/22/72/10/180227210.db2.gz WDYQRVWNLCDPDL-PWSUYJOCSA-N 1 2 204.317 3.381 50 0 BGAALO Cc1[nH+]cccc1NC1CCC(C)CC1 ZINC000085726744 180226947 /nfs/dbraw/zinc/22/69/47/180226947.db2.gz VUBLMRKYRSQARA-UHFFFAOYSA-N 1 2 204.317 3.381 50 0 BGAALO Cc1[nH+]cccc1N[C@@H]1CCCC[C@@H]1C ZINC000085726794 180226170 /nfs/dbraw/zinc/22/61/70/180226170.db2.gz RTTLDSNEGDHPCT-CMPLNLGQSA-N 1 2 204.317 3.381 50 0 BGAALO Cc1[nH+]cccc1N[C@H]1CCCC[C@@H]1C ZINC000085726797 180228750 /nfs/dbraw/zinc/22/87/50/180228750.db2.gz RTTLDSNEGDHPCT-JQWIXIFHSA-N 1 2 204.317 3.381 50 0 BGAALO Cc1[nH+]cccc1N[C@@H]1CCCC[C@H]1C ZINC000085726799 180226964 /nfs/dbraw/zinc/22/69/64/180226964.db2.gz RTTLDSNEGDHPCT-ZYHUDNBSSA-N 1 2 204.317 3.381 50 0 BGAALO Cc1[nH+]cccc1N[C@H]1CCCC[C@H]1C ZINC000085726803 180227775 /nfs/dbraw/zinc/22/77/75/180227775.db2.gz RTTLDSNEGDHPCT-PWSUYJOCSA-N 1 2 204.317 3.381 50 0 BGAALO Nc1ccc(-c2ccc(Cl)s2)c[nH+]1 ZINC000087336988 383825883 /nfs/dbraw/zinc/82/58/83/383825883.db2.gz RQLQJGYDZPXGBA-UHFFFAOYSA-N 1 2 210.689 3.046 50 0 BGAALO CCc1ccc(C[N@@H+](C)Cc2ncoc2C)cc1 ZINC000089284845 387126247 /nfs/dbraw/zinc/12/62/47/387126247.db2.gz PSHDPPLBNBCRNZ-UHFFFAOYSA-N 1 2 244.338 3.177 50 0 BGAALO CCc1ccc(C[N@H+](C)Cc2ncoc2C)cc1 ZINC000089284845 387126245 /nfs/dbraw/zinc/12/62/45/387126245.db2.gz PSHDPPLBNBCRNZ-UHFFFAOYSA-N 1 2 244.338 3.177 50 0 BGAALO c1ccc(N[C@@H]2CCOC3(CCCCC3)C2)[nH+]c1 ZINC000089883888 388370547 /nfs/dbraw/zinc/37/05/47/388370547.db2.gz FXDDZOWFEDSCND-CYBMUJFWSA-N 1 2 246.354 3.375 50 0 BGAALO c1ccc(N[C@H]2CCOC3(CCCCC3)C2)[nH+]c1 ZINC000089883890 388370208 /nfs/dbraw/zinc/37/02/08/388370208.db2.gz FXDDZOWFEDSCND-ZDUSSCGKSA-N 1 2 246.354 3.375 50 0 BGAALO c1cn(CCCSCc2ccccc2)c[nH+]1 ZINC000090552902 384798661 /nfs/dbraw/zinc/79/86/61/384798661.db2.gz VRTWTMQZDVYXDK-UHFFFAOYSA-N 1 2 232.352 3.207 50 0 BGAALO COc1cccc(CNc2ccc[nH+]c2C)c1 ZINC000091495842 175269304 /nfs/dbraw/zinc/26/93/04/175269304.db2.gz QSVMYYAIAXQKPK-UHFFFAOYSA-N 1 2 228.295 3.011 50 0 BGAALO COc1ccc(CNc2ccc[nH+]c2C)cc1 ZINC000091495941 383917633 /nfs/dbraw/zinc/91/76/33/383917633.db2.gz RGVWHAIYBXYQIB-UHFFFAOYSA-N 1 2 228.295 3.011 50 0 BGAALO COc1cccc(OCCc2cc[nH+]cc2C)c1 ZINC000091644834 175283412 /nfs/dbraw/zinc/28/34/12/175283412.db2.gz QBWOZEFZTAMMNQ-UHFFFAOYSA-N 1 2 243.306 3.020 50 0 BGAALO Cc1cccc(C[C@H]2COc3ccccc3C2)[nH+]1 ZINC000092061569 179105587 /nfs/dbraw/zinc/10/55/87/179105587.db2.gz NCUKQONKENILRQ-ZDUSSCGKSA-N 1 2 239.318 3.184 50 0 BGAALO Cc1cccc(C[C@@H]2COc3ccccc3C2)[nH+]1 ZINC000092061570 179104506 /nfs/dbraw/zinc/10/45/06/179104506.db2.gz NCUKQONKENILRQ-CYBMUJFWSA-N 1 2 239.318 3.184 50 0 BGAALO CC[C@H](Nc1nc[nH+]c(C)c1C)c1nccs1 ZINC000095368865 388764332 /nfs/dbraw/zinc/76/43/32/388764332.db2.gz RDLRWGXLSANPAV-JTQLQIEISA-N 1 2 248.355 3.113 50 0 BGAALO CC[C@@H](Nc1nc[nH+]c(C)c1C)c1nccs1 ZINC000095368866 371276428 /nfs/dbraw/zinc/27/64/28/371276428.db2.gz RDLRWGXLSANPAV-SNVBAGLBSA-N 1 2 248.355 3.113 50 0 BGAALO COc1ccc(C)cc1CSCc1[nH]cc[nH+]1 ZINC000095412705 388767393 /nfs/dbraw/zinc/76/73/93/388767393.db2.gz UGWZEZXQWTVBMO-UHFFFAOYSA-N 1 2 248.351 3.160 50 0 BGAALO CCSc1cccc(NCc2[nH]cc[nH+]2)c1 ZINC000095429120 170656129 /nfs/dbraw/zinc/65/61/29/170656129.db2.gz YDNBDKWSXOABIV-UHFFFAOYSA-N 1 2 233.340 3.134 50 0 BGAALO COCc1ccc(CNc2c[nH+]cc(C)c2)cc1 ZINC000095430901 388769821 /nfs/dbraw/zinc/76/98/21/388769821.db2.gz FPNYURWRVJCKRJ-UHFFFAOYSA-N 1 2 242.322 3.149 50 0 BGAALO CCCCn1c(C)[nH+]c2ccc(F)c(F)c21 ZINC000095495614 169033542 /nfs/dbraw/zinc/03/35/42/169033542.db2.gz VYMCBFDEAYUOSM-UHFFFAOYSA-N 1 2 224.254 3.423 50 0 BGAALO Cn1c[nH+]c2ccc(OCc3ccccc3)cc21 ZINC000095496120 384381417 /nfs/dbraw/zinc/38/14/17/384381417.db2.gz OMGLJMKOQAGNMA-UHFFFAOYSA-N 1 2 238.290 3.152 50 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C[NH+](C)C(C)(C)C(=O)c1cc2ccccc2s1 ZINC000096027495 371378616 /nfs/dbraw/zinc/37/86/16/371378616.db2.gz XXGQMXQLQBVFLF-UHFFFAOYSA-N 1 2 247.363 3.424 50 0 BGAALO CCCCOc1cc(F)ccc1-c1c[nH+]cn1C ZINC000096136279 371419762 /nfs/dbraw/zinc/41/97/62/371419762.db2.gz LVEUBRWZZFKMRJ-UHFFFAOYSA-N 1 2 248.301 3.405 50 0 BGAALO COc1cc(OC)cc(-c2cc(C)[nH+]c(C)c2)c1 ZINC000096150470 191055830 /nfs/dbraw/zinc/05/58/30/191055830.db2.gz FUKSXSPEWBCYHU-UHFFFAOYSA-N 1 2 243.306 3.383 50 0 BGAALO c1cn(CSCCCc2ccccc2)c[nH+]1 ZINC000096562085 371504446 /nfs/dbraw/zinc/50/44/46/371504446.db2.gz HRFLBHCUJXZFPG-UHFFFAOYSA-N 1 2 232.352 3.207 50 0 BGAALO Cc1[nH]c2ccc(SC(F)F)cc2[nH+]1 ZINC000096663658 180083360 /nfs/dbraw/zinc/08/33/60/180083360.db2.gz YYYHRXZIXLWOOF-UHFFFAOYSA-N 1 2 214.240 3.186 50 0 BGAALO CCc1[nH]c2ccc(SC(F)F)cc2[nH+]1 ZINC000096663659 172012212 /nfs/dbraw/zinc/01/22/12/172012212.db2.gz GSPFAIJFVBAIMM-UHFFFAOYSA-N 1 2 228.267 3.440 50 0 BGAALO C/C=C\C[NH+](Cc1ccco1)Cc1ccco1 ZINC000096926369 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