smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Oc1c(Cl)cc(Cl)c(O)c1Cl ZINC000000157940 188099202 /nfs/dbraw/zinc/09/92/02/188099202.db2.gz NHOATJNESSAPCQ-UHFFFAOYSA-N 0 2 213.447 3.058 40 0 BGABLN CCSC(=S)Nc1ccc(C)cc1 ZINC000001462846 342701575 /nfs/dbraw/zinc/70/15/75/342701575.db2.gz CBCMYJZJSJXBHJ-UHFFFAOYSA-N 0 2 211.355 3.445 40 0 BGABLN O=C(Cc1ccccc1)c1ccc(O)c(Cl)c1 ZINC000001577530 182044547 /nfs/dbraw/zinc/04/45/47/182044547.db2.gz BXGZLBBNLSIHSN-UHFFFAOYSA-N 0 2 246.693 3.471 40 0 BGABLN O=C(Oc1ccc(S)cc1)c1ccccc1 ZINC000001671324 182609151 /nfs/dbraw/zinc/60/91/51/182609151.db2.gz ZWVWGHYLMRAXSR-UHFFFAOYSA-N 0 2 230.288 3.195 40 0 BGABLN O=C1c2ccccc2-c2cc(S)ccc21 ZINC000001701586 388586791 /nfs/dbraw/zinc/58/67/91/388586791.db2.gz PMWVVKCOBFUPSF-UHFFFAOYSA-N 0 2 212.273 3.187 40 0 BGABLN CSC(=S)Nc1ccccc1Cl ZINC000002019851 383943642 /nfs/dbraw/zinc/94/36/42/383943642.db2.gz YDCLNPGVXMUWQA-UHFFFAOYSA-N 0 2 217.746 3.400 40 0 BGABLN CSC(=S)Nc1cccc(Cl)c1 ZINC000002040251 383945613 /nfs/dbraw/zinc/94/56/13/383945613.db2.gz AGYSOQFTEABAHV-UHFFFAOYSA-N 0 2 217.746 3.400 40 0 BGABLN CCOC(=O)C=C(O)c1ccc(C(C)(C)C)cc1 ZINC000002575920 170197655 /nfs/dbraw/zinc/19/76/55/170197655.db2.gz AEGOOHDAUMBYHG-UHFFFAOYSA-N 0 2 248.322 3.120 40 0 BGABLN O=C([O-])c1ccc2[nH]c(C3CCCCC3)[nH+]c2c1 ZINC000004243807 353529152 /nfs/dbraw/zinc/52/91/52/353529152.db2.gz JDGFRUWJKZVOMZ-UHFFFAOYSA-N 0 2 244.294 3.309 40 0 BGABLN CCCCC(C(=O)OCC)=C(O)c1ccccc1 ZINC000005064345 342757352 /nfs/dbraw/zinc/75/73/52/342757352.db2.gz PRTRNADIOWYQGB-CYBMUJFWSA-N 0 2 248.322 3.239 40 0 BGABLN CCCC[C@@H](C(=O)OCC)C(=O)c1ccccc1 ZINC000005064345 342757351 /nfs/dbraw/zinc/75/73/51/342757351.db2.gz PRTRNADIOWYQGB-CYBMUJFWSA-N 0 2 248.322 3.239 40 0 BGABLN CCCCC(C(=O)OCC)=C(O)c1ccccc1 ZINC000005064348 342757330 /nfs/dbraw/zinc/75/73/30/342757330.db2.gz PRTRNADIOWYQGB-ZDUSSCGKSA-N 0 2 248.322 3.239 40 0 BGABLN CCCC[C@H](C(=O)OCC)C(=O)c1ccccc1 ZINC000005064348 342757329 /nfs/dbraw/zinc/75/73/29/342757329.db2.gz PRTRNADIOWYQGB-ZDUSSCGKSA-N 0 2 248.322 3.239 40 0 BGABLN CC(C)(C)OC(=S)Nc1ccccc1 ZINC000005434523 342763842 /nfs/dbraw/zinc/76/38/42/342763842.db2.gz WXOVGUMUQPSKCN-UHFFFAOYSA-N 0 2 209.314 3.199 40 0 BGABLN Cc1cc(-c2ccccc2)c(C(=O)[O-])c(C)[nH+]1 ZINC000005538652 342765421 /nfs/dbraw/zinc/76/54/21/342765421.db2.gz VVDKBOHPWUPDMJ-UHFFFAOYSA-N 0 2 227.263 3.064 40 0 BGABLN CCCCOC(=S)Nc1ccccc1 ZINC000005821354 385049078 /nfs/dbraw/zinc/04/90/78/385049078.db2.gz AFLJZONKLOTDEJ-UHFFFAOYSA-N 0 2 209.314 3.200 40 0 BGABLN CCSCCOC(=S)Nc1ccccc1 ZINC000006001390 342772237 /nfs/dbraw/zinc/77/22/37/342772237.db2.gz WFEAKNUOIOIINT-UHFFFAOYSA-N 0 2 241.381 3.153 40 0 BGABLN Cc1c(C(=O)[O-])cccc1[NH+]1[C@@H](C)CC[C@@H]1C ZINC000008703822 344244092 /nfs/dbraw/zinc/24/40/92/344244092.db2.gz ILIFURVPNIIJBD-UWVGGRQHSA-N 0 2 233.311 3.070 40 0 BGABLN Cc1c(C(=O)[O-])cccc1[NH+]1[C@H](C)CC[C@H]1C ZINC000008703823 344244014 /nfs/dbraw/zinc/24/40/14/344244014.db2.gz ILIFURVPNIIJBD-NXEZZACHSA-N 0 2 233.311 3.070 40 0 BGABLN CC(C)(C)c1ccc(Cc2n[nH]c(=S)o2)cc1 ZINC000008732344 346685287 /nfs/dbraw/zinc/68/52/87/346685287.db2.gz OKXNEWYJVHJXJL-UHFFFAOYSA-N 0 2 248.351 3.247 40 0 BGABLN CC(C)(C)c1ccc(CC2N=NC(=S)O2)cc1 ZINC000008732344 346685285 /nfs/dbraw/zinc/68/52/85/346685285.db2.gz OKXNEWYJVHJXJL-UHFFFAOYSA-N 0 2 248.351 3.247 40 0 BGABLN Oc1cc2ccccc2cc1-c1n[nH]c(=S)o1 ZINC000013126446 183263229 /nfs/dbraw/zinc/26/32/29/183263229.db2.gz NSJJMAAZIZVAPZ-UHFFFAOYSA-N 0 2 244.275 3.258 40 0 BGABLN Cc1c(C(=O)[O-])cccc1[N@@H+]1[C@H](C)CC[C@@H]1C ZINC000015423018 344200154 /nfs/dbraw/zinc/20/01/54/344200154.db2.gz ILIFURVPNIIJBD-AOOOYVTPSA-N 0 2 233.311 3.070 40 0 BGABLN Cc1c(C(=O)[O-])cccc1[N@H+]1[C@H](C)CC[C@@H]1C ZINC000015423018 344200151 /nfs/dbraw/zinc/20/01/51/344200151.db2.gz ILIFURVPNIIJBD-AOOOYVTPSA-N 0 2 233.311 3.070 40 0 BGABLN O=C(Nc1ccc(S)cc1)c1ccc(F)cc1 ZINC000016401082 182360504 /nfs/dbraw/zinc/36/05/04/182360504.db2.gz KUQSHXYMVHUUFO-UHFFFAOYSA-N 0 2 247.294 3.367 40 0 BGABLN O=C(Nc1ccc(S)cc1)C1CCCCC1 ZINC000016428207 182361238 /nfs/dbraw/zinc/36/12/38/182361238.db2.gz NBQLIFMKYAIJQK-UHFFFAOYSA-N 0 2 235.352 3.494 40 0 BGABLN O=C(Nc1ccc(S)cc1)c1ccccc1 ZINC000016476806 182361431 /nfs/dbraw/zinc/36/14/31/182361431.db2.gz RNUAWDALQXZXBA-UHFFFAOYSA-N 0 2 229.304 3.228 40 0 BGABLN O=C(Nc1ccccc1S)C1CCCCC1 ZINC000019015544 182380493 /nfs/dbraw/zinc/38/04/93/182380493.db2.gz IWXXJNAJZFNRLB-UHFFFAOYSA-N 0 2 235.352 3.494 40 0 BGABLN CC[N@@H+](CCC(=O)[O-])c1ccc(C(C)C)cc1 ZINC000020133812 385420916 /nfs/dbraw/zinc/42/09/16/385420916.db2.gz SYBCUSQNZNEKCL-UHFFFAOYSA-N 0 2 235.327 3.111 40 0 BGABLN CC[N@H+](CCC(=O)[O-])c1ccc(C(C)C)cc1 ZINC000020133812 385420914 /nfs/dbraw/zinc/42/09/14/385420914.db2.gz SYBCUSQNZNEKCL-UHFFFAOYSA-N 0 2 235.327 3.111 40 0 BGABLN O=C([O-])c1cccc2[nH+]c(C3CCCCC3)[nH]c21 ZINC000022115977 188354728 /nfs/dbraw/zinc/35/47/28/188354728.db2.gz NRBBBGUXXYXIHJ-UHFFFAOYSA-N 0 2 244.294 3.309 40 0 BGABLN O=C([O-])c1cccc2[nH]c(C3CCCCC3)[nH+]c21 ZINC000022115977 188354726 /nfs/dbraw/zinc/35/47/26/188354726.db2.gz NRBBBGUXXYXIHJ-UHFFFAOYSA-N 0 2 244.294 3.309 40 0 BGABLN CC[C@@H](C(=O)[O-])n1c2ccccc2[nH+]c1C(C)C ZINC000026442117 363535651 /nfs/dbraw/zinc/53/56/51/363535651.db2.gz PPWJVZSRGRGKMA-NSHDSACASA-N 0 2 246.310 3.195 40 0 BGABLN CC[C@H](C(=O)[O-])n1c2ccccc2[nH+]c1C(C)C ZINC000026442121 171238266 /nfs/dbraw/zinc/23/82/66/171238266.db2.gz PPWJVZSRGRGKMA-LLVKDONJSA-N 0 2 246.310 3.195 40 0 BGABLN CC(C)(C)[C@H]1C[C@@H](C(C)(C)C)C(=O)CC1=O ZINC000032194479 347134716 /nfs/dbraw/zinc/13/47/16/347134716.db2.gz PBOAZMIKLGFMSU-AOOOYVTPSA-N 0 2 224.344 3.243 40 0 BGABLN Cc1cc(C)c(S)c(Br)c1 ZINC000036533054 383876539 /nfs/dbraw/zinc/87/65/39/383876539.db2.gz WVIWIHOYUHZRLD-UHFFFAOYSA-N 0 2 217.131 3.355 40 0 BGABLN CCCCn1c2ccc(C(=O)[O-])cc2[nH+]c1CC ZINC000037309581 169034049 /nfs/dbraw/zinc/03/40/49/169034049.db2.gz WFDCMVNULTWQHU-UHFFFAOYSA-N 0 2 246.310 3.097 40 0 BGABLN CCCc1[nH+]c2cc(C(=O)[O-])ccc2n1CCC ZINC000037309742 343343138 /nfs/dbraw/zinc/34/31/38/343343138.db2.gz ADVBGFUCCWYVFX-UHFFFAOYSA-N 0 2 246.310 3.097 40 0 BGABLN Cc1cccc(Nc2ccc([NH3+])cc2C(=O)[O-])c1 ZINC000037930663 179158776 /nfs/dbraw/zinc/15/87/76/179158776.db2.gz FFCNOZBSHCQDDC-UHFFFAOYSA-N 0 2 242.278 3.019 40 0 BGABLN Cc1ccccc1Nc1ccc([NH3+])cc1C(=O)[O-] ZINC000037930682 179307701 /nfs/dbraw/zinc/30/77/01/179307701.db2.gz KVPQMYPJCHRXPU-UHFFFAOYSA-N 0 2 242.278 3.019 40 0 BGABLN CSC(=S)Nc1cccc(C)c1C ZINC000040537711 398028416 /nfs/dbraw/zinc/02/84/16/398028416.db2.gz XWJZBVYLMIUUMS-UHFFFAOYSA-N 0 2 211.355 3.363 40 0 BGABLN CCc1ccc(NC(=S)SC)cc1 ZINC000040537713 386221006 /nfs/dbraw/zinc/22/10/06/386221006.db2.gz JZJKHUBEFNGJSL-UHFFFAOYSA-N 0 2 211.355 3.309 40 0 BGABLN [NH3+]c1ccc(NC2CCCCCC2)c(C(=O)[O-])c1 ZINC000058014021 385947636 /nfs/dbraw/zinc/94/76/36/385947636.db2.gz HZZTVEKZBJZWAW-UHFFFAOYSA-N 0 2 248.326 3.102 40 0 BGABLN Nc1ccc([NH2+]C2CCCCCC2)c(C(=O)[O-])c1 ZINC000058014021 385947631 /nfs/dbraw/zinc/94/76/31/385947631.db2.gz HZZTVEKZBJZWAW-UHFFFAOYSA-N 0 2 248.326 3.102 40 0 BGABLN Cc1cc(OC(C)C)c2cc(C(=O)[O-])ccc2[nH+]1 ZINC000062725392 388656553 /nfs/dbraw/zinc/65/65/53/388656553.db2.gz DJGQQLNMZDIKEU-UHFFFAOYSA-N 0 2 245.278 3.029 40 0 BGABLN Oc1c(Cl)ccc(Br)c1Cl ZINC000090411257 384047995 /nfs/dbraw/zinc/04/79/95/384047995.db2.gz CQLODYNDWGJUOO-UHFFFAOYSA-N 0 2 241.899 3.462 40 0 BGABLN CC(C)c1cc(C(F)(F)F)c(Cl)nn1 ZINC000095096630 167570502 /nfs/dbraw/zinc/57/05/02/167570502.db2.gz BROVDXVGUXQGTL-UHFFFAOYSA-N 0 2 224.613 3.272 40 0 BGABLN CCCCc1ccc(C(O)=CC(=O)OCC)cc1 ZINC000095728868 169019285 /nfs/dbraw/zinc/01/92/85/169019285.db2.gz MUWDHLCSXAAXFT-UHFFFAOYSA-N 0 2 248.322 3.165 40 0 BGABLN CCCCOc1cc(S)ccc1OC ZINC000095732638 347080465 /nfs/dbraw/zinc/08/04/65/347080465.db2.gz PAOPGIZLVAPMSP-UHFFFAOYSA-N 0 2 212.314 3.163 40 0 BGABLN COc1ccc(S)cc1OCCC(C)C ZINC000095732645 385624062 /nfs/dbraw/zinc/62/40/62/385624062.db2.gz XRTCUEQQRCAGNJ-UHFFFAOYSA-N 0 2 226.341 3.409 40 0 BGABLN COc1ccc(S)cc1OCC(C)C ZINC000095732648 387002623 /nfs/dbraw/zinc/00/26/23/387002623.db2.gz CVJPWQHWSMSYQW-UHFFFAOYSA-N 0 2 212.314 3.019 40 0 BGABLN Sc1ccccc1COC1CCCC1 ZINC000095738725 386543571 /nfs/dbraw/zinc/54/35/71/386543571.db2.gz COBHAOWQJRPJIU-UHFFFAOYSA-N 0 2 208.326 3.435 40 0 BGABLN Sc1cccc(COC2CCCC2)c1 ZINC000095738726 386544504 /nfs/dbraw/zinc/54/45/04/386544504.db2.gz BWEIPKCDFIWCMQ-UHFFFAOYSA-N 0 2 208.326 3.435 40 0 BGABLN Sc1ccc(COC2CCCC2)cc1 ZINC000095738727 188224026 /nfs/dbraw/zinc/22/40/26/188224026.db2.gz GRYGFGKOXKOGIM-UHFFFAOYSA-N 0 2 208.326 3.435 40 0 BGABLN CCCOCc1ccc(S)cc1F ZINC000095738839 169309817 /nfs/dbraw/zinc/30/98/17/169309817.db2.gz QZBIHGYGYXPIAR-UHFFFAOYSA-N 0 2 200.278 3.041 40 0 BGABLN CC[C@@H](C)OCc1ccc(S)cc1F ZINC000095738844 385752443 /nfs/dbraw/zinc/75/24/43/385752443.db2.gz WGBYQXVREOXPHV-MRVPVSSYSA-N 0 2 214.305 3.430 40 0 BGABLN CC[C@H](C)OCc1ccc(S)cc1F ZINC000095738845 171355346 /nfs/dbraw/zinc/35/53/46/171355346.db2.gz WGBYQXVREOXPHV-QMMMGPOBSA-N 0 2 214.305 3.430 40 0 BGABLN CCCOCc1cc(F)ccc1S ZINC000095738852 169309464 /nfs/dbraw/zinc/30/94/64/169309464.db2.gz HWIFOIPHRSLJJK-UHFFFAOYSA-N 0 2 200.278 3.041 40 0 BGABLN CCCCOCc1cc(F)ccc1S ZINC000095738853 387005039 /nfs/dbraw/zinc/00/50/39/387005039.db2.gz QXIDYXVDPSVAEM-UHFFFAOYSA-N 0 2 214.305 3.431 40 0 BGABLN CC[C@@H](C)OCc1cc(F)ccc1S ZINC000095738857 387005154 /nfs/dbraw/zinc/00/51/54/387005154.db2.gz ZGPPCPRUSNLLDC-MRVPVSSYSA-N 0 2 214.305 3.430 40 0 BGABLN CC[C@H](C)OCc1cc(F)ccc1S ZINC000095738858 171355449 /nfs/dbraw/zinc/35/54/49/171355449.db2.gz ZGPPCPRUSNLLDC-QMMMGPOBSA-N 0 2 214.305 3.430 40 0 BGABLN Fc1ccc(S)c(COCC2CC2)c1 ZINC000095738862 385746985 /nfs/dbraw/zinc/74/69/85/385746985.db2.gz KAGLQBQHODCTDN-UHFFFAOYSA-N 0 2 212.289 3.041 40 0 BGABLN CC(C)OCc1ccc(S)cc1F ZINC000095738966 167272511 /nfs/dbraw/zinc/27/25/11/167272511.db2.gz RAGMUKHTOAPMOC-UHFFFAOYSA-N 0 2 200.278 3.039 40 0 BGABLN CC(C)OCc1cc(F)ccc1S ZINC000095738968 167271568 /nfs/dbraw/zinc/27/15/68/167271568.db2.gz YGLMYJTXAQRZPB-UHFFFAOYSA-N 0 2 200.278 3.039 40 0 BGABLN O=Cc1cc(-c2ccc(S)cc2)ccc1O ZINC000096312856 343669768 /nfs/dbraw/zinc/66/97/68/343669768.db2.gz LZPKVTRPBOOSAJ-UHFFFAOYSA-N 0 2 230.288 3.160 40 0 BGABLN CC(C)c1ccc(-c2cc(=O)[nH]o2)cc1 ZINC000096529631 385283310 /nfs/dbraw/zinc/28/33/10/385283310.db2.gz FCZYIBZHJQLIDQ-UHFFFAOYSA-N 0 2 203.241 3.171 40 0 BGABLN N=C1O[C@H](c2cccc3ccccc32)C(O)=C1O ZINC000104240464 181207310 /nfs/dbraw/zinc/20/73/10/181207310.db2.gz NUDWLHBXQFRRRH-CYBMUJFWSA-N 0 2 241.246 3.216 40 0 BGABLN N=C1O[C@H](c2cccc3ccccc32)C(=O)C1O ZINC000104240464 181207307 /nfs/dbraw/zinc/20/73/07/181207307.db2.gz NUDWLHBXQFRRRH-CYBMUJFWSA-N 0 2 241.246 3.216 40 0 BGABLN N=C1O[C@@H](c2cccc3ccccc32)C(O)=C1O ZINC000104240470 181208208 /nfs/dbraw/zinc/20/82/08/181208208.db2.gz NUDWLHBXQFRRRH-ZDUSSCGKSA-N 0 2 241.246 3.216 40 0 BGABLN N=C1O[C@@H](c2cccc3ccccc32)C(=O)C1O ZINC000104240470 181208206 /nfs/dbraw/zinc/20/82/06/181208206.db2.gz NUDWLHBXQFRRRH-ZDUSSCGKSA-N 0 2 241.246 3.216 40 0 BGABLN Cc1ccc2[nH]c(C(F)(F)F)c(C)c(=O)c2c1 ZINC000111307245 582478509 /nfs/dbraw/zinc/47/85/09/582478509.db2.gz IWDNQHOFNDKOPA-UHFFFAOYSA-N 0 2 241.212 3.164 40 0 BGABLN C[N@@H+](CCCC(=O)[O-])c1cccc2ccccc21 ZINC000116369386 384130152 /nfs/dbraw/zinc/13/01/52/384130152.db2.gz HYHHHXCZPZIUDX-UHFFFAOYSA-N 0 2 243.306 3.141 40 0 BGABLN C[N@H+](CCCC(=O)[O-])c1cccc2ccccc21 ZINC000116369386 384130147 /nfs/dbraw/zinc/13/01/47/384130147.db2.gz HYHHHXCZPZIUDX-UHFFFAOYSA-N 0 2 243.306 3.141 40 0 BGABLN O=c1cc(-c2ccccc2)[nH]n1C1CCCC1 ZINC000116604130 343786220 /nfs/dbraw/zinc/78/62/20/343786220.db2.gz ZTVXRJZEUVQIFL-UHFFFAOYSA-N 0 2 228.295 3.371 40 0 BGABLN CCCCN1C(=O)CCc2cc(S)ccc21 ZINC000218791204 132452440 /nfs/dbraw/zinc/45/24/40/132452440.db2.gz BRFFLGMFKOAXKF-UHFFFAOYSA-N 0 2 235.352 3.055 40 0 BGABLN O=C1CCc2cc(S)ccc2N1CC1CCC1 ZINC000218799961 388392384 /nfs/dbraw/zinc/39/23/84/388392384.db2.gz VIGHPUZHXJGILT-UHFFFAOYSA-N 0 2 247.363 3.055 40 0 BGABLN CCC[N@@H+](CCCC(=O)[O-])c1ccccc1C ZINC000224980869 169154312 /nfs/dbraw/zinc/15/43/12/169154312.db2.gz YMFTZXOWVRAADG-UHFFFAOYSA-N 0 2 235.327 3.076 40 0 BGABLN CCC[N@H+](CCCC(=O)[O-])c1ccccc1C ZINC000224980869 169154310 /nfs/dbraw/zinc/15/43/10/169154310.db2.gz YMFTZXOWVRAADG-UHFFFAOYSA-N 0 2 235.327 3.076 40 0 BGABLN CCC[N@@H+](CCCC(=O)[O-])c1cccc(C)c1 ZINC000224981177 169154299 /nfs/dbraw/zinc/15/42/99/169154299.db2.gz ZBFGEXJHPYHMCZ-UHFFFAOYSA-N 0 2 235.327 3.076 40 0 BGABLN CCC[N@H+](CCCC(=O)[O-])c1cccc(C)c1 ZINC000224981177 169154297 /nfs/dbraw/zinc/15/42/97/169154297.db2.gz ZBFGEXJHPYHMCZ-UHFFFAOYSA-N 0 2 235.327 3.076 40 0 BGABLN CCC[N@@H+](CCCC(=O)[O-])c1ccc(C)cc1 ZINC000224981573 169154743 /nfs/dbraw/zinc/15/47/43/169154743.db2.gz ATIWMYVMSUZNJM-UHFFFAOYSA-N 0 2 235.327 3.076 40 0 BGABLN CCC[N@H+](CCCC(=O)[O-])c1ccc(C)cc1 ZINC000224981573 169154741 /nfs/dbraw/zinc/15/47/41/169154741.db2.gz ATIWMYVMSUZNJM-UHFFFAOYSA-N 0 2 235.327 3.076 40 0 BGABLN CCC[N@@H+](CCCC(=O)[O-])c1cccc(C)c1C ZINC000224982154 169153499 /nfs/dbraw/zinc/15/34/99/169153499.db2.gz MLDREOAVRZQGMP-UHFFFAOYSA-N 0 2 249.354 3.385 40 0 BGABLN CCC[N@H+](CCCC(=O)[O-])c1cccc(C)c1C ZINC000224982154 169153497 /nfs/dbraw/zinc/15/34/97/169153497.db2.gz MLDREOAVRZQGMP-UHFFFAOYSA-N 0 2 249.354 3.385 40 0 BGABLN CCC[N@@H+](CCCC(=O)[O-])c1cc(C)ccc1C ZINC000224983106 169154758 /nfs/dbraw/zinc/15/47/58/169154758.db2.gz AQCHDAPKNNHCRA-UHFFFAOYSA-N 0 2 249.354 3.385 40 0 BGABLN CCC[N@H+](CCCC(=O)[O-])c1cc(C)ccc1C ZINC000224983106 169154756 /nfs/dbraw/zinc/15/47/56/169154756.db2.gz AQCHDAPKNNHCRA-UHFFFAOYSA-N 0 2 249.354 3.385 40 0 BGABLN CCC[N@@H+](CCCC(=O)[O-])c1c(C)cccc1C ZINC000224983594 169154579 /nfs/dbraw/zinc/15/45/79/169154579.db2.gz HOERPNITHSZAIH-UHFFFAOYSA-N 0 2 249.354 3.385 40 0 BGABLN CCC[N@H+](CCCC(=O)[O-])c1c(C)cccc1C ZINC000224983594 169154578 /nfs/dbraw/zinc/15/45/78/169154578.db2.gz HOERPNITHSZAIH-UHFFFAOYSA-N 0 2 249.354 3.385 40 0 BGABLN CCC[N@@H+](CCCC(=O)[O-])c1cc(C)cc(C)c1 ZINC000224984582 169154428 /nfs/dbraw/zinc/15/44/28/169154428.db2.gz SGAXHNLANGUROK-UHFFFAOYSA-N 0 2 249.354 3.385 40 0 BGABLN CCC[N@H+](CCCC(=O)[O-])c1cc(C)cc(C)c1 ZINC000224984582 169154427 /nfs/dbraw/zinc/15/44/27/169154427.db2.gz SGAXHNLANGUROK-UHFFFAOYSA-N 0 2 249.354 3.385 40 0 BGABLN CCC[N@@H+](CCCC(=O)[O-])c1ccccc1CC ZINC000224984951 169153988 /nfs/dbraw/zinc/15/39/88/169153988.db2.gz CWTUKVAGQTUYBF-UHFFFAOYSA-N 0 2 249.354 3.330 40 0 BGABLN CCC[N@H+](CCCC(=O)[O-])c1ccccc1CC ZINC000224984951 169153987 /nfs/dbraw/zinc/15/39/87/169153987.db2.gz CWTUKVAGQTUYBF-UHFFFAOYSA-N 0 2 249.354 3.330 40 0 BGABLN CCC[N@@H+](CCCC(=O)[O-])c1ccc(CC)cc1 ZINC000224985373 169154523 /nfs/dbraw/zinc/15/45/23/169154523.db2.gz BFPZPBCIMHHHFT-UHFFFAOYSA-N 0 2 249.354 3.330 40 0 BGABLN CCC[N@H+](CCCC(=O)[O-])c1ccc(CC)cc1 ZINC000224985373 169154522 /nfs/dbraw/zinc/15/45/22/169154522.db2.gz BFPZPBCIMHHHFT-UHFFFAOYSA-N 0 2 249.354 3.330 40 0 BGABLN CC(C)c1ccc([N@@H+](C)CCCC(=O)[O-])cc1 ZINC000224985549 386162838 /nfs/dbraw/zinc/16/28/38/386162838.db2.gz VDLLYXRNRDHSRS-UHFFFAOYSA-N 0 2 235.327 3.111 40 0 BGABLN CC(C)c1ccc([N@H+](C)CCCC(=O)[O-])cc1 ZINC000224985549 386162834 /nfs/dbraw/zinc/16/28/34/386162834.db2.gz VDLLYXRNRDHSRS-UHFFFAOYSA-N 0 2 235.327 3.111 40 0 BGABLN CCCCc1ccc([N@@H+](C)CCCC(=O)[O-])cc1 ZINC000225003529 169021096 /nfs/dbraw/zinc/02/10/96/169021096.db2.gz FIPLPTRPZOGZHO-UHFFFAOYSA-N 0 2 249.354 3.330 40 0 BGABLN CCCCc1ccc([N@H+](C)CCCC(=O)[O-])cc1 ZINC000225003529 169021093 /nfs/dbraw/zinc/02/10/93/169021093.db2.gz FIPLPTRPZOGZHO-UHFFFAOYSA-N 0 2 249.354 3.330 40 0 BGABLN ON=C(Cl)c1ccc(Cl)c(Cl)c1 ZINC000257352708 349414645 /nfs/dbraw/zinc/41/46/45/349414645.db2.gz MXDNXOIXXBQUEZ-UHFFFAOYSA-N 0 2 224.474 3.368 40 0 BGABLN O=c1cc(-c2ccsc2)[nH]n1C1CCCC1 ZINC000409440121 343854584 /nfs/dbraw/zinc/85/45/84/343854584.db2.gz RWYOIVMSCHUECX-UHFFFAOYSA-N 0 2 234.324 3.432 40 0 BGABLN O=C1CC(c2ccsc2)=NN1C1CCCC1 ZINC000409440121 343854581 /nfs/dbraw/zinc/85/45/81/343854581.db2.gz RWYOIVMSCHUECX-UHFFFAOYSA-N 0 2 234.324 3.432 40 0 BGABLN O=c1c(-c2cccs2)coc2cc(O)ccc12 ZINC000409443166 343866004 /nfs/dbraw/zinc/86/60/04/343866004.db2.gz ICIAKRDUJTVSPZ-UHFFFAOYSA-N 0 2 244.271 3.227 40 0 BGABLN O=c1c(CC2CC2)c(O)[nH]c2cccc(Cl)c12 ZINC000685937374 538760793 /nfs/dbraw/zinc/76/07/93/538760793.db2.gz RFXDFTYDVRTYOE-UHFFFAOYSA-N 0 2 249.697 3.252 40 0 BGABLN O=C1Nc2cccc(Cl)c2C(=O)C1CC1CC1 ZINC000685937374 538760788 /nfs/dbraw/zinc/76/07/88/538760788.db2.gz RFXDFTYDVRTYOE-UHFFFAOYSA-N 0 2 249.697 3.252 40 0 BGABLN