smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(-c2cn3cc(C)ccc3[nH+]2)cc1 ZINC000000023747 178327809 /nfs/dbraw/zinc/32/78/09/178327809.db2.gz AWEWSJJCANQFRB-UHFFFAOYSA-N 1 2 222.291 3.618 50 0 BHAALO C[NH+]1C=CC(=C/C=C2\C=Nc3ccccc32)C=C1 ZINC000000055346 350314050 /nfs/dbraw/zinc/31/40/50/350314050.db2.gz REPRLCRXMJXHAW-VGOFMYFVSA-N 1 2 234.302 3.685 50 0 in-vitro BHAALO C[NH+]1C=CC(=C/C=C2/C=Nc3ccccc32)C=C1 ZINC000000055347 350313616 /nfs/dbraw/zinc/31/36/16/350313616.db2.gz REPRLCRXMJXHAW-AUWJEWJLSA-N 1 2 234.302 3.685 50 0 in-vitro BHAALO Cc1ccc(-c2cn3cccc(C)c3[nH+]2)cc1 ZINC000000071130 178327909 /nfs/dbraw/zinc/32/79/09/178327909.db2.gz BBWDULJOEGZFPY-UHFFFAOYSA-N 1 2 222.291 3.618 50 0 BHAALO CC[C@H]1CSC(Nc2c(C)cccc2C)=[NH+]1 ZINC000000071827 342672653 /nfs/dbraw/zinc/67/26/53/342672653.db2.gz MHRQCTPLDAVCIM-NSHDSACASA-N 1 2 234.368 3.597 50 0 BHAALO CC[C@@H]1CSC(Nc2c(C)cccc2C)=[NH+]1 ZINC000000071831 171113745 /nfs/dbraw/zinc/11/37/45/171113745.db2.gz MHRQCTPLDAVCIM-LLVKDONJSA-N 1 2 234.368 3.597 50 0 BHAALO Cc1cccn2cc(-c3ccccc3Cl)[nH+]c12 ZINC000000072288 179357608 /nfs/dbraw/zinc/35/76/08/179357608.db2.gz PZAXDTVVEOFSPB-UHFFFAOYSA-N 1 2 242.709 3.963 50 0 BHAALO CC(C)(C)[NH2+]Sc1nc2ccccc2s1 ZINC000000105072 342674704 /nfs/dbraw/zinc/67/47/04/342674704.db2.gz IUJLOAKJZQBENM-UHFFFAOYSA-N 1 2 238.381 3.692 50 0 BHAALO CC1(C)C[NH+]=C(Nc2ccc(Cl)cc2)S1 ZINC000000135016 342676217 /nfs/dbraw/zinc/67/62/17/342676217.db2.gz YMJAZVKEBYDZED-UHFFFAOYSA-N 1 2 240.759 3.633 50 0 BHAALO Cc1c(-c2ccccc2)[nH+]c2cc(C)ccn12 ZINC000000151865 385266922 /nfs/dbraw/zinc/26/69/22/385266922.db2.gz LFVHTGPWNZYZLJ-UHFFFAOYSA-N 1 2 222.291 3.618 50 0 BHAALO Cc1ccc(-c2cn3cc(C)ccc3[nH+]2)c(C)c1 ZINC000000154225 178327787 /nfs/dbraw/zinc/32/77/87/178327787.db2.gz ULLKWQJKOUUAIV-UHFFFAOYSA-N 1 2 236.318 3.927 50 0 BHAALO Cc1ccc2[nH+]c(-c3ccc(Cl)cc3)cn2c1 ZINC000000154233 342677679 /nfs/dbraw/zinc/67/76/79/342677679.db2.gz IHXCPOUKJROXJU-UHFFFAOYSA-N 1 2 242.709 3.963 50 0 BHAALO Cc1[nH+]c2ccccc2n1[C@@H](C)c1ccccc1 ZINC000000167645 180102577 /nfs/dbraw/zinc/10/25/77/180102577.db2.gz GTDZOOOVFNXSPY-LBPRGKRZSA-N 1 2 236.318 3.954 50 0 BHAALO Cc1[nH+]c2ccccc2n1[C@H](C)c1ccccc1 ZINC000000167650 180104529 /nfs/dbraw/zinc/10/45/29/180104529.db2.gz GTDZOOOVFNXSPY-GFCCVEGCSA-N 1 2 236.318 3.954 50 0 BHAALO Cc1[nH+]c2ccccc2n1Cc1ccc(C)cc1 ZINC000000183998 344604571 /nfs/dbraw/zinc/60/45/71/344604571.db2.gz TWYWUFRUVNPKCK-UHFFFAOYSA-N 1 2 236.318 3.701 50 0 BHAALO Cc1cc(NCc2ccccn2)[nH+]c2ccccc12 ZINC000000191175 178173358 /nfs/dbraw/zinc/17/33/58/178173358.db2.gz CYWMVKCCPHPHSE-UHFFFAOYSA-N 1 2 249.317 3.550 50 0 BHAALO CC1=Nc2ccccc2[NH+]=C(N)[C@H]1c1ccccc1 ZINC000000211472 168137878 /nfs/dbraw/zinc/13/78/78/168137878.db2.gz PQTNTLAURNVWGR-OAHLLOKOSA-N 1 2 249.317 3.565 50 0 BHAALO CCc1ccc(-c2cn3cc(C)ccc3[nH+]2)cc1 ZINC000000218510 342680377 /nfs/dbraw/zinc/68/03/77/342680377.db2.gz OQYGGLBVGQYMOA-UHFFFAOYSA-N 1 2 236.318 3.872 50 0 BHAALO Cc1[nH+]c2ccccc2n1-c1ccccc1C ZINC000000232043 179241715 /nfs/dbraw/zinc/24/17/15/179241715.db2.gz SSBFZPSUBJGZCL-UHFFFAOYSA-N 1 2 222.291 3.642 50 0 BHAALO c1ccc2[nH+]c(C3CCCCC3)[nH]c2c1 ZINC000000235541 383845320 /nfs/dbraw/zinc/84/53/20/383845320.db2.gz ZUKYCLYMFNPDCT-UHFFFAOYSA-N 1 2 200.285 3.611 50 0 BHAALO CCn1c(C)[nH+]c2cc(Cl)c(Cl)cc21 ZINC000000236070 172137320 /nfs/dbraw/zinc/13/73/20/172137320.db2.gz IVVLMQPTQOLYDX-UHFFFAOYSA-N 1 2 229.110 3.671 50 0 BHAALO Cc1[nH+]c2ccccc2n1CCc1ccccc1 ZINC000000237690 180104565 /nfs/dbraw/zinc/10/45/65/180104565.db2.gz HUOSRLKHQQNGGL-UHFFFAOYSA-N 1 2 236.318 3.587 50 0 BHAALO Cc1ccc(CCSc2ccccc2)c[nH+]1 ZINC000000270980 344670874 /nfs/dbraw/zinc/67/08/74/344670874.db2.gz IRZJERJSSYTSQX-UHFFFAOYSA-N 1 2 229.348 3.725 50 0 BHAALO Cc1cc(Cl)ccc1NC1=[NH+]C[C@@H](C)S1 ZINC000000278023 344675654 /nfs/dbraw/zinc/67/56/54/344675654.db2.gz NKUYQMIQBUTTOG-MRVPVSSYSA-N 1 2 240.759 3.552 50 0 BHAALO Cc1cc(Cl)ccc1NC1=[NH+]C[C@H](C)S1 ZINC000000278025 344675971 /nfs/dbraw/zinc/67/59/71/344675971.db2.gz NKUYQMIQBUTTOG-QMMMGPOBSA-N 1 2 240.759 3.552 50 0 BHAALO COc1ccc([NH2+]CC2CCCCC2)cc1 ZINC000000279740 175150575 /nfs/dbraw/zinc/15/05/75/175150575.db2.gz ONIQPBNASZSLGS-UHFFFAOYSA-N 1 2 219.328 3.687 50 0 BHAALO Cc1cccc(NC2=[NH+]CC(C)(C)S2)c1C ZINC000000340015 385280091 /nfs/dbraw/zinc/28/00/91/385280091.db2.gz GIGLJJQYBLDHLU-UHFFFAOYSA-N 1 2 234.368 3.597 50 0 BHAALO CC(C)c1[nH+]c2ccccc2n1C(C)C ZINC000000351177 342684623 /nfs/dbraw/zinc/68/46/23/342684623.db2.gz IHBITQJXECZZCA-UHFFFAOYSA-N 1 2 202.301 3.741 50 0 BHAALO Cc1cc(N2CCCCCC2)[nH+]c2ccccc12 ZINC000000351404 178112412 /nfs/dbraw/zinc/11/24/12/178112412.db2.gz LPJGDGPZJLDWPD-UHFFFAOYSA-N 1 2 240.350 3.924 50 0 BHAALO Cc1[nH+]c2ccccc2n1Cc1ccccc1F ZINC000000352866 180103598 /nfs/dbraw/zinc/10/35/98/180103598.db2.gz XHKXABMRHACDPD-UHFFFAOYSA-N 1 2 240.281 3.532 50 0 BHAALO Cc1[nH]c2cc(-c3nc4ccccc4o3)ccc2[nH+]1 ZINC000000355968 180087024 /nfs/dbraw/zinc/08/70/24/180087024.db2.gz FAUHDDWHOPTTHL-UHFFFAOYSA-N 1 2 249.273 3.680 50 0 BHAALO c1ccc(Nc2[nH+]ccc3ccccc32)cc1 ZINC000000406447 383865986 /nfs/dbraw/zinc/86/59/86/383865986.db2.gz IVKBQKXRJFEWRY-UHFFFAOYSA-N 1 2 220.275 3.978 50 0 BHAALO Cc1ccc2[nH+]c(-c3cccc(Cl)c3)cn2c1 ZINC000000433064 385295507 /nfs/dbraw/zinc/29/55/07/385295507.db2.gz AFAFENGOVTUNMP-UHFFFAOYSA-N 1 2 242.709 3.963 50 0 BHAALO Cc1ccc2[nH+]c(-c3ccccc3Cl)cn2c1 ZINC000000433066 188273223 /nfs/dbraw/zinc/27/32/23/188273223.db2.gz XNQVRVZSBTWRRB-UHFFFAOYSA-N 1 2 242.709 3.963 50 0 BHAALO CC(C)Cc1[nH+]c2ccccc2n1C(C)C ZINC000000452623 187925447 /nfs/dbraw/zinc/92/54/47/187925447.db2.gz HTQINUCCVFTTTK-UHFFFAOYSA-N 1 2 216.328 3.816 50 0 BHAALO Cc1[nH+]c2ccccc2n1Cc1cccc(C)c1 ZINC000000460364 179109017 /nfs/dbraw/zinc/10/90/17/179109017.db2.gz ZLCQLLJERCGVQZ-UHFFFAOYSA-N 1 2 236.318 3.701 50 0 BHAALO Cc1[nH+]c2ccccc2n1Cc1ccc(F)cc1 ZINC000000462837 180103361 /nfs/dbraw/zinc/10/33/61/180103361.db2.gz KSSXSCMKCVTSTB-UHFFFAOYSA-N 1 2 240.281 3.532 50 0 BHAALO c1ccc(Cn2c3ccccc3[nH+]c2C2CC2)cc1 ZINC000000472537 383869445 /nfs/dbraw/zinc/86/94/45/383869445.db2.gz REZODZWQJWOHTR-UHFFFAOYSA-N 1 2 248.329 3.962 50 0 BHAALO C[C@H]1C[NH+]=C(Nc2cccc3ccccc32)S1 ZINC000000478368 177281606 /nfs/dbraw/zinc/28/16/06/177281606.db2.gz QXBHTSCSNCJFDH-JTQLQIEISA-N 1 2 242.347 3.743 50 0 BHAALO CC(C)c1[nH]c2cccc3cccc([nH+]1)c32 ZINC000000481147 342688617 /nfs/dbraw/zinc/68/86/17/342688617.db2.gz RYNTXOSYMIOQJA-UHFFFAOYSA-N 1 2 210.280 3.840 50 0 BHAALO CCCn1c2ccccc2[nH+]c1CC(C)C ZINC000000509845 346943363 /nfs/dbraw/zinc/94/33/63/346943363.db2.gz KZBVPYHLZARXNW-UHFFFAOYSA-N 1 2 216.328 3.645 50 0 BHAALO CCc1[nH+]c2ccccc2n1CCC(C)C ZINC000000509871 172014393 /nfs/dbraw/zinc/01/43/93/172014393.db2.gz RMDRCMAZBSLCAJ-UHFFFAOYSA-N 1 2 216.328 3.645 50 0 BHAALO CCn1c2ccccc2[nH+]c1NC1CCCCC1 ZINC000000513462 172146622 /nfs/dbraw/zinc/14/66/22/172146622.db2.gz NJWFKXMAIJGTGY-UHFFFAOYSA-N 1 2 243.354 3.801 50 0 BHAALO Cc1c(Cl)cccc1NC1=[NH+]C[C@@H](C)S1 ZINC000000529003 346981344 /nfs/dbraw/zinc/98/13/44/346981344.db2.gz DETWKUWBZPMBEM-SSDOTTSWSA-N 1 2 240.759 3.552 50 0 BHAALO Cc1c(Cl)cccc1NC1=[NH+]C[C@H](C)S1 ZINC000000529004 346981245 /nfs/dbraw/zinc/98/12/45/346981245.db2.gz DETWKUWBZPMBEM-ZETCQYMHSA-N 1 2 240.759 3.552 50 0 BHAALO CC(C)Cc1[nH+]c2ccccc2n1CC(C)C ZINC000000572580 385569095 /nfs/dbraw/zinc/56/90/95/385569095.db2.gz DVNVBVMBMOUQTF-UHFFFAOYSA-N 1 2 230.355 3.891 50 0 BHAALO CCn1c2ccccc2[nH+]c1CC(C)(C)C ZINC000000572588 172143350 /nfs/dbraw/zinc/14/33/50/172143350.db2.gz ROTWDGGNXZZNBE-UHFFFAOYSA-N 1 2 216.328 3.645 50 0 BHAALO CCC(CC)c1[nH+]c2ccccc2n1CC ZINC000000572595 388584178 /nfs/dbraw/zinc/58/41/78/388584178.db2.gz NEJFNGKIXQNCJL-UHFFFAOYSA-N 1 2 216.328 3.960 50 0 BHAALO CC(C)Cn1c2ccccc2[nH+]c1C(C)C ZINC000000572598 188099851 /nfs/dbraw/zinc/09/98/51/188099851.db2.gz BSVVSGHFKVCMJQ-UHFFFAOYSA-N 1 2 216.328 3.816 50 0 BHAALO CCCn1c2ccccc2[nH+]c1C(C)C ZINC000000572599 347054790 /nfs/dbraw/zinc/05/47/90/347054790.db2.gz SXLGJRDDAUFCKV-UHFFFAOYSA-N 1 2 202.301 3.570 50 0 BHAALO CCc1[nH+]c2ccccc2n1Cc1ccccc1 ZINC000000572610 172013326 /nfs/dbraw/zinc/01/33/26/172013326.db2.gz LVNNTEZMSPEGHU-UHFFFAOYSA-N 1 2 236.318 3.647 50 0 BHAALO CCc1[nH+]c2ccccc2n1[C@@H](C)CC ZINC000000572659 172013370 /nfs/dbraw/zinc/01/33/70/172013370.db2.gz JVVZBIRKIVFVDD-JTQLQIEISA-N 1 2 202.301 3.570 50 0 BHAALO CCc1[nH+]c2ccccc2n1[C@H](C)CC ZINC000000572660 172014124 /nfs/dbraw/zinc/01/41/24/172014124.db2.gz JVVZBIRKIVFVDD-SNVBAGLBSA-N 1 2 202.301 3.570 50 0 BHAALO COc1ccc([NH2+]CC2CCCCC2)c(OC)c1 ZINC000000757043 175150344 /nfs/dbraw/zinc/15/03/44/175150344.db2.gz JTSXPZKVKDUPMZ-UHFFFAOYSA-N 1 2 249.354 3.696 50 0 BHAALO CC(C)c1[nH]c2cc3ccccc3cc2[nH+]1 ZINC000000793070 342692564 /nfs/dbraw/zinc/69/25/64/342692564.db2.gz YOKIMVCPSCPKMH-UHFFFAOYSA-N 1 2 210.280 3.840 50 0 aggregator BHAALO CCCC1=[NH+]CCn2c(-c3ccsc3)ccc21 ZINC000001019624 350980668 /nfs/dbraw/zinc/98/06/68/350980668.db2.gz UMPFRVANMWACRA-UHFFFAOYSA-N 1 2 244.363 3.819 50 0 BHAALO Cc1ccc(Cc2cc(C)[nH+]cc2C)c(C)c1 ZINC000001027251 342696234 /nfs/dbraw/zinc/69/62/34/342696234.db2.gz UXLQVMDEZHZLBO-UHFFFAOYSA-N 1 2 225.335 3.906 50 0 BHAALO Cc1cccc2c(C)cc(N3CCCCC3)[nH+]c12 ZINC000001389606 132313964 /nfs/dbraw/zinc/31/39/64/132313964.db2.gz SXPGKJBGNRWPBT-UHFFFAOYSA-N 1 2 240.350 3.842 50 0 BHAALO FC(F)(F)c1ccc2c(c1)[nH+]c1ccccn12 ZINC000001421763 398254962 /nfs/dbraw/zinc/25/49/62/398254962.db2.gz STVAPRHHVMZKKF-UHFFFAOYSA-N 1 2 236.196 3.506 50 0 BHAALO Cc1c2ccc3c(C)cc(C)[nH+]c3c2n(C)c1C ZINC000001423610 177886172 /nfs/dbraw/zinc/88/61/72/177886172.db2.gz NUTKDKOBEZILND-UHFFFAOYSA-N 1 2 238.334 3.960 50 0 BHAALO Cc1ccc(C)c(-c2cc(C)[nH+]cc2C)c1 ZINC000001440747 383899485 /nfs/dbraw/zinc/89/94/85/383899485.db2.gz RJUGNLWZSSUUOG-UHFFFAOYSA-N 1 2 211.308 3.982 50 0 BHAALO CCCc1[nH+]c2ccccc2n1CC(C)C ZINC000001473048 355839561 /nfs/dbraw/zinc/83/95/61/355839561.db2.gz JZPOQAWPKWTIFW-UHFFFAOYSA-N 1 2 216.328 3.645 50 0 BHAALO CCCc1[nH+]c2ccccc2n1C(C)C ZINC000001473049 355839621 /nfs/dbraw/zinc/83/96/21/355839621.db2.gz RISXKCXCETVWDF-UHFFFAOYSA-N 1 2 202.301 3.570 50 0 BHAALO Cc1cc2[nH]c(Cc3ccccc3)[nH+]c2cc1C ZINC000001635517 178301512 /nfs/dbraw/zinc/30/15/12/178301512.db2.gz OMNBEKIHRZTXSS-UHFFFAOYSA-N 1 2 236.318 3.771 50 0 BHAALO Clc1ccc(Cc2[nH]c3ccccc3[nH+]2)cc1 ZINC000001655454 342707329 /nfs/dbraw/zinc/70/73/29/342707329.db2.gz COGUOPIIFAMLES-UHFFFAOYSA-N 1 2 242.709 3.807 50 0 BHAALO CC(C)c1ccc(CNc2cccc[nH+]2)cc1 ZINC000001683286 342708998 /nfs/dbraw/zinc/70/89/98/342708998.db2.gz WUUODUSRIMIHBZ-UHFFFAOYSA-N 1 2 226.323 3.817 50 0 BHAALO Cc1cc(C(C)(C)C)[nH+]c(C(C)(C)C)c1 ZINC000001716329 383928299 /nfs/dbraw/zinc/92/82/99/383928299.db2.gz HVHZEKKZMFRULH-UHFFFAOYSA-N 1 2 205.345 3.985 50 0 BHAALO Cc1[nH]c(-c2cccc(C(F)(F)F)c2)c(C)[nH+]1 ZINC000001742740 383934169 /nfs/dbraw/zinc/93/41/69/383934169.db2.gz YVHMEDPJSPQTRM-UHFFFAOYSA-N 1 2 240.228 3.712 50 0 BHAALO Cc1cc(NCc2ccco2)[nH+]c2ccccc12 ZINC000002466131 178175006 /nfs/dbraw/zinc/17/50/06/178175006.db2.gz BZWCKXWRABNZAM-UHFFFAOYSA-N 1 2 238.290 3.748 50 0 BHAALO Cc1ccc(CCSc2ccc(F)cc2)c[nH+]1 ZINC000002472067 342721012 /nfs/dbraw/zinc/72/10/12/342721012.db2.gz OKAONPYMGBATSB-UHFFFAOYSA-N 1 2 247.338 3.864 50 0 BHAALO Cc1cccn2cc(-c3ccc(Cl)cc3)[nH+]c12 ZINC000002480731 179354236 /nfs/dbraw/zinc/35/42/36/179354236.db2.gz AMPHJRFSHYVSDJ-UHFFFAOYSA-N 1 2 242.709 3.963 50 0 BHAALO Cc1cc2[nH+]cn(Cc3ccccc3)c2cc1C ZINC000002666083 178305364 /nfs/dbraw/zinc/30/53/64/178305364.db2.gz QBSPTCPKPKHYPX-UHFFFAOYSA-N 1 2 236.318 3.701 50 0 BHAALO CCCCCn1c(C)[nH+]c2ccccc21 ZINC000002695410 371633218 /nfs/dbraw/zinc/63/32/18/371633218.db2.gz DNLZVOPXRFDKHR-UHFFFAOYSA-N 1 2 202.301 3.535 50 0 BHAALO Cc1[nH+]c2ccccc2n1Cc1ccccc1C ZINC000002695412 179292921 /nfs/dbraw/zinc/29/29/21/179292921.db2.gz YUAAKHMUHFDSQF-UHFFFAOYSA-N 1 2 236.318 3.701 50 0 BHAALO CCCCn1c2ccccc2[nH+]c1C(C)C ZINC000002695456 169033860 /nfs/dbraw/zinc/03/38/60/169033860.db2.gz GENYDMOWCAHTIZ-UHFFFAOYSA-N 1 2 216.328 3.960 50 0 BHAALO CCCCCn1c2ccccc2[nH+]c1CC ZINC000002713276 342791780 /nfs/dbraw/zinc/79/17/80/342791780.db2.gz BJULDONVALVKNJ-UHFFFAOYSA-N 1 2 216.328 3.789 50 0 BHAALO CC(C)(C)c1ccc(CNc2cccc[nH+]2)cc1 ZINC000002876529 342727564 /nfs/dbraw/zinc/72/75/64/342727564.db2.gz VFEFYXBQVSYDRE-UHFFFAOYSA-N 1 2 240.350 3.991 50 0 BHAALO CCCCCC[NH2+]c1ccc(OC)cc1OC ZINC000003075590 356367117 /nfs/dbraw/zinc/36/71/17/356367117.db2.gz NAGYXHOWLXFTCD-UHFFFAOYSA-N 1 2 237.343 3.696 50 0 BHAALO CC(C)n1c2ccccc2[nH+]c1N1CCCCC1 ZINC000003158760 346668589 /nfs/dbraw/zinc/66/85/89/346668589.db2.gz ULRBSDAWHUZDKA-UHFFFAOYSA-N 1 2 243.354 3.608 50 0 BHAALO CCCCc1cc(C)[nH+]c2c(O)cccc12 ZINC000003163515 169017756 /nfs/dbraw/zinc/01/77/56/169017756.db2.gz ALYPDAZGYFUROT-UHFFFAOYSA-N 1 2 215.296 3.591 50 0 BHAALO CCCCN(C)C1=[NH+]c2cccc3cccc1c23 ZINC000003207579 168767589 /nfs/dbraw/zinc/76/75/89/168767589.db2.gz FVFQAOLAVZQGJR-UHFFFAOYSA-N 1 2 238.334 3.963 50 0 BHAALO CC[C@H]1CSC(Nc2ccc(Cl)cc2)=[NH+]1 ZINC000003227156 342731736 /nfs/dbraw/zinc/73/17/36/342731736.db2.gz MDPWFUVYQUIMIZ-VIFPVBQESA-N 1 2 240.759 3.633 50 0 BHAALO CC[C@@H]1CSC(Nc2ccc(Cl)cc2)=[NH+]1 ZINC000003227157 171113463 /nfs/dbraw/zinc/11/34/63/171113463.db2.gz MDPWFUVYQUIMIZ-SECBINFHSA-N 1 2 240.759 3.633 50 0 BHAALO Cc1cccc(C)c1NC1=[NH+]C(C)(C)CS1 ZINC000003228218 179043798 /nfs/dbraw/zinc/04/37/98/179043798.db2.gz VJEDVPVTGUVRRI-UHFFFAOYSA-N 1 2 234.368 3.597 50 0 BHAALO CC[C@H]1CSC(Nc2ccc(C)cc2C)=[NH+]1 ZINC000003228242 342731548 /nfs/dbraw/zinc/73/15/48/342731548.db2.gz NPLBMIRUAWCQIV-NSHDSACASA-N 1 2 234.368 3.597 50 0 BHAALO CC[C@@H]1CSC(Nc2ccc(C)cc2C)=[NH+]1 ZINC000003228243 171114129 /nfs/dbraw/zinc/11/41/29/171114129.db2.gz NPLBMIRUAWCQIV-LLVKDONJSA-N 1 2 234.368 3.597 50 0 BHAALO Cc1ccc(C)c(NC2=[NH+]C(C)(C)CS2)c1 ZINC000003228253 384001494 /nfs/dbraw/zinc/00/14/94/384001494.db2.gz ZIPMWPIXZPPQQL-UHFFFAOYSA-N 1 2 234.368 3.597 50 0 BHAALO CCc1ccc(NC2=[NH+][C@@H](CC)CS2)cc1 ZINC000003268499 384001358 /nfs/dbraw/zinc/00/13/58/384001358.db2.gz IOULONIGCOQTQK-NSHDSACASA-N 1 2 234.368 3.542 50 0 BHAALO CCc1ccc(NC2=[NH+][C@H](CC)CS2)cc1 ZINC000003268501 171820643 /nfs/dbraw/zinc/82/06/43/171820643.db2.gz IOULONIGCOQTQK-LLVKDONJSA-N 1 2 234.368 3.542 50 0 BHAALO Cc1ccc(NC2=[NH+]C(C)(C)CS2)c(C)c1 ZINC000003529915 342734459 /nfs/dbraw/zinc/73/44/59/342734459.db2.gz DTWBRZXERQPAAF-UHFFFAOYSA-N 1 2 234.368 3.597 50 0 BHAALO CC(C)c1ccccc1NC1=[NH+][C@@H](C)CS1 ZINC000003529929 342734437 /nfs/dbraw/zinc/73/44/37/342734437.db2.gz YICYTKDUYKRPSZ-JTQLQIEISA-N 1 2 234.368 3.713 50 0 BHAALO CC(C)c1ccccc1NC1=[NH+][C@H](C)CS1 ZINC000003529931 342734480 /nfs/dbraw/zinc/73/44/80/342734480.db2.gz YICYTKDUYKRPSZ-SNVBAGLBSA-N 1 2 234.368 3.713 50 0 BHAALO CC1=CC(C)(C)SC(Nc2ccccc2)=[NH+]1 ZINC000003639058 168093341 /nfs/dbraw/zinc/09/33/41/168093341.db2.gz UQVOCRWRQUBLAL-UHFFFAOYSA-N 1 2 232.352 3.884 50 0 BHAALO CC1=Nc2ccccc2[NH+]=C(N)[C@@H]1c1ccccc1 ZINC000003905249 168137825 /nfs/dbraw/zinc/13/78/25/168137825.db2.gz PQTNTLAURNVWGR-HNNXBMFYSA-N 1 2 249.317 3.565 50 0 BHAALO COc1ccc([NH2+]CC2CCCCC2)cc1OC ZINC000004007893 175151034 /nfs/dbraw/zinc/15/10/34/175151034.db2.gz CEIIROOQJWHMMW-UHFFFAOYSA-N 1 2 249.354 3.696 50 0 BHAALO Clc1ccc(/C=C/c2[nH]cc[nH+]2)c(Cl)c1 ZINC000004024626 352512987 /nfs/dbraw/zinc/51/29/87/352512987.db2.gz FETOXIKBUBLDHT-DUXPYHPUSA-N 1 2 239.105 3.887 50 0 BHAALO CCCCCCNc1cc(C)[nH+]c(C(C)C)n1 ZINC000004087981 342741967 /nfs/dbraw/zinc/74/19/67/342741967.db2.gz XLRTXCXBSLBLLX-UHFFFAOYSA-N 1 2 235.375 3.901 50 0 BHAALO Cc1ccc(C)c(-c2cn3cccc(C)c3[nH+]2)c1 ZINC000004235038 178461163 /nfs/dbraw/zinc/46/11/63/178461163.db2.gz ZUJNFXYMPVGGAU-UHFFFAOYSA-N 1 2 236.318 3.927 50 0 BHAALO Cc1cccn2cc(-c3ccc(C)c(C)c3)[nH+]c12 ZINC000004235069 178328144 /nfs/dbraw/zinc/32/81/44/178328144.db2.gz MEVZPXMHDCHLDE-UHFFFAOYSA-N 1 2 236.318 3.927 50 0 BHAALO c1cn(C2c3ccccc3-c3ccccc32)c[nH+]1 ZINC000004645069 383883874 /nfs/dbraw/zinc/88/38/74/383883874.db2.gz TULIZIRHYBBLAI-UHFFFAOYSA-N 1 2 232.286 3.501 50 0 in-vivo BHAALO c1ccc2c(c1)C=Cc1ccccc1C2[NH+]1CC1 ZINC000004655736 384071850 /nfs/dbraw/zinc/07/18/50/384071850.db2.gz REZLAWQYZHWOKJ-UHFFFAOYSA-N 1 2 233.314 3.575 50 0 BHAALO Cc1cccc(N2C=[NH+]C(C)(C)C=C2C)c1 ZINC000004661775 132316729 /nfs/dbraw/zinc/31/67/29/132316729.db2.gz AZDNUSUMTICZIO-UHFFFAOYSA-N 1 2 214.312 3.526 50 0 BHAALO c1cn(C(c2ccccc2)c2ccccc2)c[nH+]1 ZINC000004984210 183388217 /nfs/dbraw/zinc/38/82/17/183388217.db2.gz MAZMHPQDNYKCOI-UHFFFAOYSA-N 1 2 234.302 3.521 50 0 BHAALO Cc1cc(NC2CCCC2)[nH+]c2ccccc12 ZINC000005010393 178155087 /nfs/dbraw/zinc/15/50/87/178155087.db2.gz YLQCFSNTGVFNKX-UHFFFAOYSA-N 1 2 226.323 3.898 50 0 BHAALO Cc1cc(NCc2ccncc2)[nH+]c2ccccc12 ZINC000005016861 178175311 /nfs/dbraw/zinc/17/53/11/178175311.db2.gz LOLOMNDUHOEKME-UHFFFAOYSA-N 1 2 249.317 3.550 50 0 BHAALO C=Cn1c2ccccc2n2cc(C(C)(C)C)[nH+]c12 ZINC000005126218 344955743 /nfs/dbraw/zinc/95/57/43/344955743.db2.gz MTKYSLFDSQMYNG-UHFFFAOYSA-N 1 2 239.322 3.687 50 0 BHAALO COc1cc(C)[nH+]c2cc(C(F)(F)F)ccc21 ZINC000005236093 342789458 /nfs/dbraw/zinc/78/94/58/342789458.db2.gz MRFXVPXZCFQGLP-UHFFFAOYSA-N 1 2 241.212 3.571 50 0 BHAALO CC1(C)CC(=O)CC(C)(C)[PH+]1c1ccccc1 ZINC000005302770 384110187 /nfs/dbraw/zinc/11/01/87/384110187.db2.gz OVNKJCJEHZIBLX-UHFFFAOYSA-N 1 2 248.306 3.714 50 0 BHAALO c1cn(-c2ccccc2)c(-c2ccccc2)[nH+]1 ZINC000005338523 183383524 /nfs/dbraw/zinc/38/35/24/183383524.db2.gz JNZXFLAEEPPCSN-UHFFFAOYSA-N 1 2 220.275 3.539 50 0 BHAALO Cc1c(-c2ccccc2)[nH+]c2ccc(Cl)cn12 ZINC000005401513 187248085 /nfs/dbraw/zinc/24/80/85/187248085.db2.gz LXFSKHWWUIVPLE-UHFFFAOYSA-N 1 2 242.709 3.963 50 0 BHAALO CCCc1[nH]c2cccc3cccc([nH+]1)c32 ZINC000005645549 346295513 /nfs/dbraw/zinc/29/55/13/346295513.db2.gz AOALJAKQCANDFS-UHFFFAOYSA-N 1 2 210.280 3.669 50 0 BHAALO CCCC[C@@H](C)n1[nH]c(=O)c2c1[nH+]c(C)cc2C ZINC000005869688 351276704 /nfs/dbraw/zinc/27/67/04/351276704.db2.gz ODUVLGSBYVALGL-LLVKDONJSA-N 1 2 247.342 3.505 50 0 BHAALO CCCC[C@H](C)n1[nH]c(=O)c2c1[nH+]c(C)cc2C ZINC000005869793 351276730 /nfs/dbraw/zinc/27/67/30/351276730.db2.gz ODUVLGSBYVALGL-NSHDSACASA-N 1 2 247.342 3.505 50 0 BHAALO CCCc1c[nH+]c(C)c2[nH]c3ccccc3c21 ZINC000005904222 386491259 /nfs/dbraw/zinc/49/12/59/386491259.db2.gz AMNRDMBPWIUCLQ-UHFFFAOYSA-N 1 2 224.307 3.977 50 0 BHAALO Cc1[nH]c2c(ccc3c(C)cc(C)[nH+]c23)c1C ZINC000006008508 397958845 /nfs/dbraw/zinc/95/88/45/397958845.db2.gz FLCNLZHCYVTXDU-UHFFFAOYSA-N 1 2 224.307 3.950 50 0 BHAALO Cc1cccn2cc(-c3c[nH]c4ccccc43)[nH+]c12 ZINC000006025409 179353552 /nfs/dbraw/zinc/35/35/52/179353552.db2.gz LCKFGODNUWTNDK-UHFFFAOYSA-N 1 2 247.301 3.791 50 0 BHAALO CCCCn1c2ccccc2[nH+]c1CCC ZINC000006564535 169033655 /nfs/dbraw/zinc/03/36/55/169033655.db2.gz HEWBKLAGWCXMEZ-UHFFFAOYSA-N 1 2 216.328 3.789 50 0 BHAALO Cn1c2ccccc2[nH+]c1C1CCCCC1 ZINC000006677868 342780871 /nfs/dbraw/zinc/78/08/71/342780871.db2.gz CPSWFAFTCAVDJH-UHFFFAOYSA-N 1 2 214.312 3.621 50 0 BHAALO Cc1[nH+]c2cc(C)c(C)cc2n1CC(C)C ZINC000006767805 188102621 /nfs/dbraw/zinc/10/26/21/188102621.db2.gz ZWJISPWQTOKKQJ-UHFFFAOYSA-N 1 2 216.328 3.618 50 0 BHAALO CCCc1[nH]c2cc(Cl)c(Cl)cc2[nH+]1 ZINC000008857256 342805425 /nfs/dbraw/zinc/80/54/25/342805425.db2.gz OEFVYUZIGAGWJB-UHFFFAOYSA-N 1 2 229.110 3.822 50 0 BHAALO Cc1[nH+]c2ccc(C)cc2n1Cc1ccccc1 ZINC000009191596 373562189 /nfs/dbraw/zinc/56/21/89/373562189.db2.gz VJCYDUHFNHXVLT-UHFFFAOYSA-N 1 2 236.318 3.701 50 0 BHAALO Clc1ccccc1Cc1[nH]c2ccccc2[nH+]1 ZINC000011735011 342843071 /nfs/dbraw/zinc/84/30/71/342843071.db2.gz XYDPQCXIGVLALP-UHFFFAOYSA-N 1 2 242.709 3.807 50 0 BHAALO Cc1c2ccccc2[nH+]c2c1C[C@H](C)CC2 ZINC000012969041 342862115 /nfs/dbraw/zinc/86/21/15/342862115.db2.gz ZNXRVKNVTBJWON-SNVBAGLBSA-N 1 2 211.308 3.668 50 0 BHAALO Cc1c2ccccc2[nH+]c2c1C[C@@H](C)CC2 ZINC000012969044 342862147 /nfs/dbraw/zinc/86/21/47/342862147.db2.gz ZNXRVKNVTBJWON-JTQLQIEISA-N 1 2 211.308 3.668 50 0 BHAALO Cc1ccc2[nH+]c(C3CCCCC3)[nH]c2c1 ZINC000013119460 342863839 /nfs/dbraw/zinc/86/38/39/342863839.db2.gz BTTUILOCKWTBFO-UHFFFAOYSA-N 1 2 214.312 3.919 50 0 BHAALO Cc1ccc2[nH]c(C3CCCCC3)[nH+]c2c1 ZINC000013119460 342863838 /nfs/dbraw/zinc/86/38/38/342863838.db2.gz BTTUILOCKWTBFO-UHFFFAOYSA-N 1 2 214.312 3.919 50 0 BHAALO CC1(C)Cc2[nH+]c3ccccc3c(N)c2C(=O)C1 ZINC000013191117 384349463 /nfs/dbraw/zinc/34/94/63/384349463.db2.gz OYOHTYQYQQMJPH-UHFFFAOYSA-N 1 2 240.306 3.773 50 0 BHAALO c1cn(CCCCCCOc2ccccc2)c[nH+]1 ZINC000013230214 642837033 /nfs/dbraw/zinc/83/70/33/642837033.db2.gz JMCVLVYSZPTSRJ-UHFFFAOYSA-N 1 2 244.338 3.523 50 0 BHAALO CCCCc1[nH+]c2ccccc2n1CCC ZINC000015821279 169027248 /nfs/dbraw/zinc/02/72/48/169027248.db2.gz OPBOVUXMSJWIJD-UHFFFAOYSA-N 1 2 216.328 3.789 50 0 BHAALO Cc1ccc2[nH+]c(-c3ccc(C)c(F)c3)cn2c1 ZINC000016752438 219813977 /nfs/dbraw/zinc/81/39/77/219813977.db2.gz PBRUFTAFSJAHDU-UHFFFAOYSA-N 1 2 240.281 3.757 50 0 BHAALO CC(C)(C)c1ccc(-c2ccc(N)[nH+]c2)cc1 ZINC000016947822 384477196 /nfs/dbraw/zinc/47/71/96/384477196.db2.gz GZPLGDSJCFACQF-UHFFFAOYSA-N 1 2 226.323 3.628 50 0 BHAALO CC1=Nc2ccccc2NC(=[NH2+])C1c1ccccc1 ZINC000017957974 168138256 /nfs/dbraw/zinc/13/82/56/168138256.db2.gz MSECHNDUALCXEV-UHFFFAOYSA-N 1 2 249.317 3.532 50 0 BHAALO c1ccc(NCc2cccc3ccccc32)[nH+]c1 ZINC000018270822 384502547 /nfs/dbraw/zinc/50/25/47/384502547.db2.gz PHMSLCBVGLJKQP-UHFFFAOYSA-N 1 2 234.302 3.847 50 0 BHAALO COc1ccc([NH2+]CCCc2ccccc2)cc1 ZINC000019737701 175150458 /nfs/dbraw/zinc/15/04/58/175150458.db2.gz QHXMRYNKHINHBF-UHFFFAOYSA-N 1 2 241.334 3.740 50 0 BHAALO CCCC[NH2+]c1ccc(OCCC)cc1 ZINC000019738173 384539048 /nfs/dbraw/zinc/53/90/48/384539048.db2.gz XKTSXRFPQQEVMN-UHFFFAOYSA-N 1 2 207.317 3.687 50 0 BHAALO CCC[NH2+]c1ccc(OCCC(C)C)cc1 ZINC000019738215 169294703 /nfs/dbraw/zinc/29/47/03/169294703.db2.gz MFTRBOMGGQNNAN-UHFFFAOYSA-N 1 2 221.344 3.933 50 0 BHAALO Cc1ccc(NC2=[NH+]c3ccccc3OC2)cc1 ZINC000019800411 368370715 /nfs/dbraw/zinc/37/07/15/368370715.db2.gz QURIJFLIQOWZRK-UHFFFAOYSA-N 1 2 238.290 3.530 50 0 BHAALO c1ccc(COc2ccc3c(c2)CCC[NH2+]3)cc1 ZINC000019802986 384542538 /nfs/dbraw/zinc/54/25/38/384542538.db2.gz IIBAIGFSRDHPLM-UHFFFAOYSA-N 1 2 239.318 3.624 50 0 BHAALO CC(C)=CCC/C(C)=C/Cn1cc[nH+]c1 ZINC000019865524 368368418 /nfs/dbraw/zinc/36/84/18/368368418.db2.gz UAGKQHUXYMRQOV-NTUHNPAUSA-N 1 2 204.317 3.576 50 0 BHAALO CCOc1ccc([NH2+]CCC(C)C)cc1 ZINC000019902215 342961986 /nfs/dbraw/zinc/96/19/86/342961986.db2.gz XGWHASGRKHDWIR-UHFFFAOYSA-N 1 2 207.317 3.543 50 0 BHAALO CCOc1ccc([NH2+]C(CC)CC)cc1 ZINC000019902284 342961887 /nfs/dbraw/zinc/96/18/87/342961887.db2.gz NIUAYDFCNMICCX-UHFFFAOYSA-N 1 2 207.317 3.686 50 0 BHAALO CCOc1ccc([NH2+][C@@H](C)C(C)C)cc1 ZINC000019902321 342961931 /nfs/dbraw/zinc/96/19/31/342961931.db2.gz SJAMIEUTKPIEKN-NSHDSACASA-N 1 2 207.317 3.542 50 0 BHAALO CCOc1ccc([NH2+][C@H](C)C(C)C)cc1 ZINC000019902323 342962081 /nfs/dbraw/zinc/96/20/81/342962081.db2.gz SJAMIEUTKPIEKN-LLVKDONJSA-N 1 2 207.317 3.542 50 0 BHAALO CCC[C@@H](C)[NH2+]c1ccc(OCC)cc1 ZINC000019902396 169372072 /nfs/dbraw/zinc/37/20/72/169372072.db2.gz ZYNQZPUKXQWAHX-LLVKDONJSA-N 1 2 207.317 3.686 50 0 BHAALO CCC[C@H](C)[NH2+]c1ccc(OCC)cc1 ZINC000019902399 384552891 /nfs/dbraw/zinc/55/28/91/384552891.db2.gz ZYNQZPUKXQWAHX-NSHDSACASA-N 1 2 207.317 3.686 50 0 BHAALO Clc1ccc(CC/C=C\n2cc[nH+]c2)cc1 ZINC000019912137 347378531 /nfs/dbraw/zinc/37/85/31/347378531.db2.gz BQEAUFZINZJDMX-MBXJOHMKSA-N 1 2 232.714 3.640 50 0 BHAALO COc1ccc([NH2+]C2CCCCCC2)cc1 ZINC000019964699 175149370 /nfs/dbraw/zinc/14/93/70/175149370.db2.gz IOWRMCDDOGGSBG-UHFFFAOYSA-N 1 2 219.328 3.830 50 0 BHAALO CCC(CC)C[NH2+]c1ccc(OC)cc1 ZINC000019964719 168366518 /nfs/dbraw/zinc/36/65/18/168366518.db2.gz TXHRUDWDWRBIQX-UHFFFAOYSA-N 1 2 207.317 3.543 50 0 BHAALO COc1ccc([NH2+][C@@H](C)CC(C)C)cc1 ZINC000019964751 175153181 /nfs/dbraw/zinc/15/31/81/175153181.db2.gz UMBCQRNNFKGVAG-NSHDSACASA-N 1 2 207.317 3.542 50 0 BHAALO COc1ccc([NH2+][C@H](C)CC(C)C)cc1 ZINC000019964752 175154508 /nfs/dbraw/zinc/15/45/08/175154508.db2.gz UMBCQRNNFKGVAG-LLVKDONJSA-N 1 2 207.317 3.542 50 0 BHAALO Cc1ccc(-c2cccc(-c3cc[nH]n3)c2)c(C)[nH+]1 ZINC000020324774 178327032 /nfs/dbraw/zinc/32/70/32/178327032.db2.gz ONCHTJQXLXGFJV-UHFFFAOYSA-N 1 2 249.317 3.756 50 0 BHAALO CC(C)C[NH2+]c1ccc(OC(C)C)cc1 ZINC000020472950 167016542 /nfs/dbraw/zinc/01/65/42/167016542.db2.gz AIYAPUNCYSESEX-UHFFFAOYSA-N 1 2 207.317 3.542 50 0 BHAALO CCOc1ccc([NH2+]C[C@@H](C)CC)cc1 ZINC000021057494 343002877 /nfs/dbraw/zinc/00/28/77/343002877.db2.gz WLTZPVYLVPOHNU-NSHDSACASA-N 1 2 207.317 3.543 50 0 BHAALO CCOc1ccc([NH2+]C[C@H](C)CC)cc1 ZINC000021057498 343002889 /nfs/dbraw/zinc/00/28/89/343002889.db2.gz WLTZPVYLVPOHNU-LLVKDONJSA-N 1 2 207.317 3.543 50 0 BHAALO CC[C@@H](C)[C@@H](C)[NH2+]c1ccc(OC)cc1 ZINC000021505052 343014070 /nfs/dbraw/zinc/01/40/70/343014070.db2.gz QZDPXUOLQWLYTL-GHMZBOCLSA-N 1 2 207.317 3.542 50 0 BHAALO CC[C@H](C)[C@@H](C)[NH2+]c1ccc(OC)cc1 ZINC000021505054 171367995 /nfs/dbraw/zinc/36/79/95/171367995.db2.gz QZDPXUOLQWLYTL-WDEREUQCSA-N 1 2 207.317 3.542 50 0 BHAALO CC[C@@H](C)[C@H](C)[NH2+]c1ccc(OC)cc1 ZINC000021505056 343014267 /nfs/dbraw/zinc/01/42/67/343014267.db2.gz QZDPXUOLQWLYTL-MNOVXSKESA-N 1 2 207.317 3.542 50 0 BHAALO CC[C@H](C)[C@H](C)[NH2+]c1ccc(OC)cc1 ZINC000021505058 171391541 /nfs/dbraw/zinc/39/15/41/171391541.db2.gz QZDPXUOLQWLYTL-QWRGUYRKSA-N 1 2 207.317 3.542 50 0 BHAALO Nc1ccc(-c2ccc(Cl)c(Cl)c2)c[nH+]1 ZINC000021950960 343029052 /nfs/dbraw/zinc/02/90/52/343029052.db2.gz PGOCYRNAFOGGFT-UHFFFAOYSA-N 1 2 239.105 3.638 50 0 BHAALO C[NH+](C)c1ccc(Nc2ccc(N=O)cc2)cc1 ZINC000022112546 384733172 /nfs/dbraw/zinc/73/31/72/384733172.db2.gz RCBYEFZWZHPVCN-UHFFFAOYSA-N 1 2 241.294 3.894 50 0 BHAALO CCn1c2ccccc2n2cc(C(C)(C)C)[nH+]c21 ZINC000023549737 172148361 /nfs/dbraw/zinc/14/83/61/172148361.db2.gz GTCVDBRBMVRJTE-UHFFFAOYSA-N 1 2 241.338 3.606 50 0 BHAALO Clc1ccc2[nH+]c(Nc3ccccc3)[nH]c2c1 ZINC000026440423 343105234 /nfs/dbraw/zinc/10/52/34/343105234.db2.gz PSRPSUXQVOROSZ-UHFFFAOYSA-N 1 2 243.697 3.960 50 0 BHAALO CCCCc1[nH]c2ccc(Cl)cc2[nH+]1 ZINC000026440497 169027274 /nfs/dbraw/zinc/02/72/74/169027274.db2.gz WFWORIOFUWQDMY-UHFFFAOYSA-N 1 2 208.692 3.559 50 0 BHAALO Nc1ccc(-c2cccc(Cl)c2Cl)c[nH+]1 ZINC000032565360 342838408 /nfs/dbraw/zinc/83/84/08/342838408.db2.gz KYFZQQNAKZYWQZ-UHFFFAOYSA-N 1 2 239.105 3.638 50 0 BHAALO Fc1ccc2[nH+]ccc(Nc3ccccc3)c2c1 ZINC000032607067 343238320 /nfs/dbraw/zinc/23/83/20/343238320.db2.gz VJFZJGDLRMWOSC-UHFFFAOYSA-N 1 2 238.265 3.539 50 0 BHAALO CC(C)C[NH+](CC(C)C)c1ccccc1 ZINC000033762854 343261164 /nfs/dbraw/zinc/26/11/64/343261164.db2.gz LMOOEMRNWCISOX-UHFFFAOYSA-N 1 2 205.345 3.805 50 0 BHAALO Cc1c[nH+]ccc1CCCCc1ccccc1 ZINC000034404922 350265516 /nfs/dbraw/zinc/26/55/16/350265516.db2.gz JEDYHKWYHRZSFV-UHFFFAOYSA-N 1 2 225.335 3.955 50 0 BHAALO Clc1ccc2[nH]c(C3CCCC3)[nH+]c2c1 ZINC000034482453 343272605 /nfs/dbraw/zinc/27/26/05/343272605.db2.gz DPZKRKRVGHXULJ-UHFFFAOYSA-N 1 2 220.703 3.874 50 0 BHAALO CC[C@@H](C)[NH2+]c1ccc(OC(C)C)cc1 ZINC000034957210 343281547 /nfs/dbraw/zinc/28/15/47/343281547.db2.gz ZKZZNRLXUQSRSE-LLVKDONJSA-N 1 2 207.317 3.684 50 0 BHAALO CC[C@H](C)[NH2+]c1ccc(OC(C)C)cc1 ZINC000034957211 171349863 /nfs/dbraw/zinc/34/98/63/171349863.db2.gz ZKZZNRLXUQSRSE-NSHDSACASA-N 1 2 207.317 3.684 50 0 BHAALO CC[N@@H+](Cc1ccccc1)c1ccc(N)c(C)c1 ZINC000035082287 343284057 /nfs/dbraw/zinc/28/40/57/343284057.db2.gz UWNNKWMRSLQOTJ-UHFFFAOYSA-N 1 2 240.350 3.604 50 0 BHAALO CC[N@H+](Cc1ccccc1)c1ccc(N)c(C)c1 ZINC000035082287 343284055 /nfs/dbraw/zinc/28/40/55/343284055.db2.gz UWNNKWMRSLQOTJ-UHFFFAOYSA-N 1 2 240.350 3.604 50 0 BHAALO c1ccc2[nH+]c(NC3CCCC3)ccc2c1 ZINC000036854597 385000576 /nfs/dbraw/zinc/00/05/76/385000576.db2.gz DNKYRFGJIDZBSE-UHFFFAOYSA-N 1 2 212.296 3.589 50 0 BHAALO CCN(Cc1ccccc1)c1ccc([NH3+])cc1C ZINC000036950148 343328305 /nfs/dbraw/zinc/32/83/05/343328305.db2.gz ZVLZHPVQHJKBLI-UHFFFAOYSA-N 1 2 240.350 3.604 50 0 BHAALO CC[N@@H+](Cc1ccccc1)c1ccc(N)cc1C ZINC000036950148 343328303 /nfs/dbraw/zinc/32/83/03/343328303.db2.gz ZVLZHPVQHJKBLI-UHFFFAOYSA-N 1 2 240.350 3.604 50 0 BHAALO CC[N@H+](Cc1ccccc1)c1ccc(N)cc1C ZINC000036950148 343328302 /nfs/dbraw/zinc/32/83/02/343328302.db2.gz ZVLZHPVQHJKBLI-UHFFFAOYSA-N 1 2 240.350 3.604 50 0 BHAALO CC[C@H]([NH2+]c1ccc(OC)cc1)C(C)C ZINC000037216190 343339780 /nfs/dbraw/zinc/33/97/80/343339780.db2.gz WLSJGOXRVOLYAR-ZDUSSCGKSA-N 1 2 207.317 3.542 50 0 BHAALO CC[C@@H]([NH2+]c1ccc(OC)cc1)C(C)C ZINC000037216191 343339645 /nfs/dbraw/zinc/33/96/45/343339645.db2.gz WLSJGOXRVOLYAR-CYBMUJFWSA-N 1 2 207.317 3.542 50 0 BHAALO CC[N@H+](c1ccc(C)cc1N)C1CCCCC1 ZINC000037401146 343344689 /nfs/dbraw/zinc/34/46/89/343344689.db2.gz JCYBDABUFZACAD-UHFFFAOYSA-N 1 2 232.371 3.736 50 0 BHAALO CC[N@@H+](c1ccc(C)cc1N)C1CCCCC1 ZINC000037401146 343344687 /nfs/dbraw/zinc/34/46/87/343344687.db2.gz JCYBDABUFZACAD-UHFFFAOYSA-N 1 2 232.371 3.736 50 0 BHAALO CCCCCc1[nH]c2ccc(Cl)cc2[nH+]1 ZINC000039222221 343122263 /nfs/dbraw/zinc/12/22/63/343122263.db2.gz BIMBDAHDUPIEFL-UHFFFAOYSA-N 1 2 222.719 3.949 50 0 BHAALO Cc1cc(C)c2[nH+]c(N3CCCC3)cc(C)c2c1 ZINC000040160672 388412547 /nfs/dbraw/zinc/41/25/47/388412547.db2.gz YHHACVVRQQVVEC-UHFFFAOYSA-N 1 2 240.350 3.760 50 0 BHAALO C[N@@H+](Cc1ccco1)Cc1ccccc1Cl ZINC000040161710 388412742 /nfs/dbraw/zinc/41/27/42/388412742.db2.gz GCVZGXLGOBPCAT-UHFFFAOYSA-N 1 2 235.714 3.565 50 0 BHAALO C[N@H+](Cc1ccco1)Cc1ccccc1Cl ZINC000040161710 388412739 /nfs/dbraw/zinc/41/27/39/388412739.db2.gz GCVZGXLGOBPCAT-UHFFFAOYSA-N 1 2 235.714 3.565 50 0 BHAALO C[NH+](Cc1ccccc1F)Cc1ccccc1F ZINC000040161827 388412894 /nfs/dbraw/zinc/41/28/94/388412894.db2.gz NDDQINQUQCKBJV-UHFFFAOYSA-N 1 2 247.288 3.597 50 0 BHAALO CC[C@@H](C)c1[nH+]c2ccccc2n1CC ZINC000040417112 384151207 /nfs/dbraw/zinc/15/12/07/384151207.db2.gz GQROFMNWYXCDKW-SNVBAGLBSA-N 1 2 202.301 3.570 50 0 BHAALO CC[C@H](C)c1[nH+]c2ccccc2n1CC ZINC000040417113 384150875 /nfs/dbraw/zinc/15/08/75/384150875.db2.gz GQROFMNWYXCDKW-JTQLQIEISA-N 1 2 202.301 3.570 50 0 BHAALO CCc1[nH+]c2cc(C(F)(F)F)ccc2n1CC ZINC000040417119 172010489 /nfs/dbraw/zinc/01/04/89/172010489.db2.gz RQVIIRWRGBRSNC-UHFFFAOYSA-N 1 2 242.244 3.637 50 0 BHAALO CCCn1c2ccccc2[nH+]c1[C@@H](C)CC ZINC000040417431 169614835 /nfs/dbraw/zinc/61/48/35/169614835.db2.gz IARFTRLCRQXGBN-NSHDSACASA-N 1 2 216.328 3.960 50 0 BHAALO CCCn1c2ccccc2[nH+]c1[C@H](C)CC ZINC000040417432 343402597 /nfs/dbraw/zinc/40/25/97/343402597.db2.gz IARFTRLCRQXGBN-LLVKDONJSA-N 1 2 216.328 3.960 50 0 BHAALO Cc1ccc2[nH+]c(C3CCCC3)[nH]c2c1 ZINC000041043048 343413449 /nfs/dbraw/zinc/41/34/49/343413449.db2.gz GEEKXNUYOPZRMK-UHFFFAOYSA-N 1 2 200.285 3.529 50 0 BHAALO Cc1ccc2[nH]c(C3CCCC3)[nH+]c2c1 ZINC000041043048 343413446 /nfs/dbraw/zinc/41/34/46/343413446.db2.gz GEEKXNUYOPZRMK-UHFFFAOYSA-N 1 2 200.285 3.529 50 0 BHAALO CCOc1ccc([NH2+]CC(C)(C)C)cc1 ZINC000041051074 343414055 /nfs/dbraw/zinc/41/40/55/343414055.db2.gz NFZYTKHYZRDOPO-UHFFFAOYSA-N 1 2 207.317 3.543 50 0 BHAALO Nc1ccc(-c2ccc(Cl)cc2Cl)c[nH+]1 ZINC000052886433 384752057 /nfs/dbraw/zinc/75/20/57/384752057.db2.gz ZNFTYJQTJXHFNC-UHFFFAOYSA-N 1 2 239.105 3.638 50 0 BHAALO FC(F)(F)CCc1[nH]c2ccc(Cl)cc2[nH+]1 ZINC000055385664 384883133 /nfs/dbraw/zinc/88/31/33/384883133.db2.gz MMYZZRHHDBFLRB-UHFFFAOYSA-N 1 2 248.635 3.711 50 0 BHAALO C[N@@H+](Cc1ccccc1)Cc1c(F)cccc1F ZINC000055422172 384883818 /nfs/dbraw/zinc/88/38/18/384883818.db2.gz PSSWPTDMULHOLW-UHFFFAOYSA-N 1 2 247.288 3.597 50 0 BHAALO C[N@H+](Cc1ccccc1)Cc1c(F)cccc1F ZINC000055422172 384883812 /nfs/dbraw/zinc/88/38/12/384883812.db2.gz PSSWPTDMULHOLW-UHFFFAOYSA-N 1 2 247.288 3.597 50 0 BHAALO CCC[C@@H](C)[NH2+]c1ccc(OC)cc1C ZINC000061565284 169372254 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MMTVFSVLUDWMKC-LLVKDONJSA-N 1 2 219.353 3.716 50 0 BHAALO c1c2c([nH+]c3c1CCCCC3)CCCCC2 ZINC000071774348 183322853 /nfs/dbraw/zinc/32/28/53/183322853.db2.gz AEDFVSJODVSCFY-UHFFFAOYSA-N 1 2 215.340 3.619 50 0 BHAALO CC(C)c1[nH+]ccn1-c1cccc2ncccc21 ZINC000072148997 410026390 /nfs/dbraw/zinc/02/63/90/410026390.db2.gz DHXZJTQXPSAZNT-UHFFFAOYSA-N 1 2 237.306 3.544 50 0 BHAALO CCCOc1ccc2[nH+]cn(C(C)(C)C)c2c1 ZINC000074937773 169324202 /nfs/dbraw/zinc/32/42/02/169324202.db2.gz DYFLUCVVIBHZJZ-UHFFFAOYSA-N 1 2 232.327 3.580 50 0 BHAALO Nc1ccc(-c2cc(Cl)cc(Cl)c2)c[nH+]1 ZINC000082730001 384708661 /nfs/dbraw/zinc/70/86/61/384708661.db2.gz SKEJSAOWCCLFQZ-UHFFFAOYSA-N 1 2 239.105 3.638 50 0 BHAALO Clc1ccc(-c2c[nH+]c3ccccn32)cc1 ZINC000085433964 385182764 /nfs/dbraw/zinc/18/27/64/385182764.db2.gz PLGYMXAFNWJGQA-UHFFFAOYSA-N 1 2 228.682 3.655 50 0 BHAALO Fc1ccc2[nH+]cn(C3CCCCC3)c2c1F ZINC000085477111 384948511 /nfs/dbraw/zinc/94/85/11/384948511.db2.gz PWQJIHCSKKIAHC-UHFFFAOYSA-N 1 2 236.265 3.820 50 0 BHAALO Cc1[nH+]c2cc(F)ccc2n1C1CCCCC1 ZINC000085477301 180080130 /nfs/dbraw/zinc/08/01/30/180080130.db2.gz PYXVFVWAZSKRGR-UHFFFAOYSA-N 1 2 232.302 3.989 50 0 BHAALO Cc1[nH+]cccc1NC1CCCCCC1 ZINC000085711637 180227070 /nfs/dbraw/zinc/22/70/70/180227070.db2.gz GDGFDVRORQMYCC-UHFFFAOYSA-N 1 2 204.317 3.525 50 0 BHAALO Cc1[nH+]cccc1N[C@@H](C)c1cccs1 ZINC000085726625 180225752 /nfs/dbraw/zinc/22/57/52/180225752.db2.gz AGXCCONJEUPNDR-JTQLQIEISA-N 1 2 218.325 3.625 50 0 BHAALO Cc1[nH+]cccc1N[C@H](C)c1cccs1 ZINC000085726627 180228595 /nfs/dbraw/zinc/22/85/95/180228595.db2.gz AGXCCONJEUPNDR-SNVBAGLBSA-N 1 2 218.325 3.625 50 0 BHAALO Cc1c[nH+]cc(NCc2cccc3cccnc32)c1 ZINC000095430905 385857792 /nfs/dbraw/zinc/85/77/92/385857792.db2.gz OPOZLTUXMWDVTR-UHFFFAOYSA-N 1 2 249.317 3.550 50 0 BHAALO Cc1c[nH+]cc(NCc2csc(C(C)C)n2)c1 ZINC000095972292 388797462 /nfs/dbraw/zinc/79/74/62/388797462.db2.gz ACXWONOZHZFHER-UHFFFAOYSA-N 1 2 247.367 3.582 50 0 BHAALO Cc1cccc2c(-c3[nH+]ccn3C(C)C)c[nH]c21 ZINC000096180533 179208617 /nfs/dbraw/zinc/20/86/17/179208617.db2.gz MLRQEJHDPLJKLJ-UHFFFAOYSA-N 1 2 239.322 3.921 50 0 BHAALO Cc1cc(C)c(CNc2cc[nH+]cc2F)c(C)c1 ZINC000097101132 384359100 /nfs/dbraw/zinc/35/91/00/384359100.db2.gz RSSLSXAADUWSAO-UHFFFAOYSA-N 1 2 244.313 3.758 50 0 BHAALO Cc1ccc([C@@H](C)[NH2+]Cc2ncoc2C(C)C)o1 ZINC000097374005 384178308 /nfs/dbraw/zinc/17/83/08/384178308.db2.gz UNDWEFHPUBCQNU-LLVKDONJSA-N 1 2 248.326 3.550 50 0 BHAALO Cc1ccc([C@H](C)[NH2+]Cc2ncoc2C(C)C)o1 ZINC000097374007 384178088 /nfs/dbraw/zinc/17/80/88/384178088.db2.gz UNDWEFHPUBCQNU-NSHDSACASA-N 1 2 248.326 3.550 50 0 BHAALO Cc1cc(N2CCCCC2)[nH+]c2ccccc12 ZINC000100060796 384614805 /nfs/dbraw/zinc/61/48/05/384614805.db2.gz USYRQXDHKXGTCK-UHFFFAOYSA-N 1 2 226.323 3.534 50 0 in-vitro BHAALO C=C([NH2+]Cc1ccco1)c1ccc(Cl)cc1 ZINC000100238273 384297065 /nfs/dbraw/zinc/29/70/65/384297065.db2.gz HVXZPKDDEPMPRE-UHFFFAOYSA-N 1 2 233.698 3.694 50 0 BHAALO c1cc(NC2CCCCCCC2)nc(C2CC2)[nH+]1 ZINC000170624586 361906543 /nfs/dbraw/zinc/90/65/43/361906543.db2.gz DGWYWAJGPKPDHB-UHFFFAOYSA-N 1 2 245.370 3.879 50 0 BHAALO Cc1cc(NCCCC2CCCCC2)nc[nH+]1 ZINC000170624658 178158227 /nfs/dbraw/zinc/15/82/27/178158227.db2.gz LDKIVTILEXQVEH-UHFFFAOYSA-N 1 2 233.359 3.557 50 0 BHAALO CCCC[C@@H]1CCC[C@@H]1Nc1cc(C)[nH+]cn1 ZINC000170624867 361906861 /nfs/dbraw/zinc/90/68/61/361906861.db2.gz TWPDQADNWLYPSX-OLZOCXBDSA-N 1 2 233.359 3.556 50 0 BHAALO CCCC[C@H]1CCC[C@@H]1Nc1cc(C)[nH+]cn1 ZINC000170624868 361907576 /nfs/dbraw/zinc/90/75/76/361907576.db2.gz TWPDQADNWLYPSX-STQMWFEESA-N 1 2 233.359 3.556 50 0 BHAALO CCCC[C@@H]1CCC[C@H]1Nc1cc(C)[nH+]cn1 ZINC000170624869 361907565 /nfs/dbraw/zinc/90/75/65/361907565.db2.gz TWPDQADNWLYPSX-CHWSQXEVSA-N 1 2 233.359 3.556 50 0 BHAALO CCCC[C@H]1CCC[C@H]1Nc1cc(C)[nH+]cn1 ZINC000170624870 361907368 /nfs/dbraw/zinc/90/73/68/361907368.db2.gz TWPDQADNWLYPSX-QWHCGFSZSA-N 1 2 233.359 3.556 50 0 BHAALO C/C=C/[C@H](C/C=C/C(F)(F)F)n1cc[nH+]c1 ZINC000248260335 386750892 /nfs/dbraw/zinc/75/08/92/386750892.db2.gz MGLIOHWZNKSVSH-NVVRBJNWSA-N 1 2 230.233 3.509 50 0 BHAALO C/C=C/[C@@H](C/C=C/C(F)(F)F)n1cc[nH+]c1 ZINC000248260339 386750056 /nfs/dbraw/zinc/75/00/56/386750056.db2.gz MGLIOHWZNKSVSH-OVGXIDHZSA-N 1 2 230.233 3.509 50 0 BHAALO CCCC(C)(C)[NH2+]c1ccc(OC)cc1 ZINC000257354966 385766370 /nfs/dbraw/zinc/76/63/70/385766370.db2.gz HCVDBPIWPIHGGY-UHFFFAOYSA-N 1 2 207.317 3.686 50 0 BHAALO COc1ccc([NH2+]C2(C)CCCCC2)cc1 ZINC000257355112 175149431 /nfs/dbraw/zinc/14/94/31/175149431.db2.gz MKOOEFNETIIRBU-UHFFFAOYSA-N 1 2 219.328 3.830 50 0 BHAALO COc1ccc([NH2+]C(C)(C)C(C)C)cc1 ZINC000257373259 175148672 /nfs/dbraw/zinc/14/86/72/175148672.db2.gz SYYODDMJCLFUHF-UHFFFAOYSA-N 1 2 207.317 3.542 50 0 BHAALO Cc1ccc2c(c1)/C(=C/C=C1C=C[NH+](C)C=C1)C=N2 ZINC000334157082 135322306 /nfs/dbraw/zinc/32/23/06/135322306.db2.gz DGEOBTFQUSETAW-PJQLUOCWSA-N 1 2 248.329 3.994 50 0 BHAALO Cc1ccc2c(c1)/C(=C\C=C1C=C[NH+](C)C=C1)C=N2 ZINC000334157083 135322319 /nfs/dbraw/zinc/32/23/19/135322319.db2.gz DGEOBTFQUSETAW-WCSRMQSCSA-N 1 2 248.329 3.994 50 0 BHAALO CCC[NH+]1C=CC(=C2C=Nc3ccccc32)C=C1 ZINC000367743830 169185381 /nfs/dbraw/zinc/18/53/81/169185381.db2.gz CUKSXCGEPYONDY-UHFFFAOYSA-N 1 2 236.318 3.909 50 0 BHAALO CO[C@H](C)c1cccc(-c2[nH+]ccn2C(C)C)c1 ZINC000426370786 387561250 /nfs/dbraw/zinc/56/12/50/387561250.db2.gz RCFCOIAWEFIZGW-GFCCVEGCSA-N 1 2 244.338 3.838 50 0 BHAALO CO[C@@H](C)c1cccc(-c2[nH+]ccn2C(C)C)c1 ZINC000426370794 387561167 /nfs/dbraw/zinc/56/11/67/387561167.db2.gz RCFCOIAWEFIZGW-LBPRGKRZSA-N 1 2 244.338 3.838 50 0 BHAALO C(=CC1CCCCC1)c1[nH+]cnc2[nH]ccc21 ZINC000426382879 387563125 /nfs/dbraw/zinc/56/31/25/387563125.db2.gz GQMGZYZPJIJNAC-VOTSOKGWSA-N 1 2 227.311 3.503 50 0 BHAALO CSc1ccccc1-c1[nH+]ccn1C(C)C ZINC000426386930 387563187 /nfs/dbraw/zinc/56/31/87/387563187.db2.gz QGRQIRDWVULESW-UHFFFAOYSA-N 1 2 232.352 3.853 50 0 BHAALO CCCc1[nH]cc(-c2cccc([C@@H](C)OC)c2)[nH+]1 ZINC000426403541 387565489 /nfs/dbraw/zinc/56/54/89/387565489.db2.gz QOYPVSRVIVSVFH-LLVKDONJSA-N 1 2 244.338 3.737 50 0 BHAALO CCCc1[nH]cc(-c2cccc([C@H](C)OC)c2)[nH+]1 ZINC000426403542 191029131 /nfs/dbraw/zinc/02/91/31/191029131.db2.gz QOYPVSRVIVSVFH-NSHDSACASA-N 1 2 244.338 3.737 50 0 BHAALO COc1c(C)cc(-c2[nH+]ccn2C(C)C)cc1C ZINC000426419944 206047476 /nfs/dbraw/zinc/04/74/76/206047476.db2.gz BKBXCBLHZVLSLO-UHFFFAOYSA-N 1 2 244.338 3.756 50 0 BHAALO CC(C)n1cc[nH+]c1-c1ccc2ncccc2c1 ZINC000426474387 384830037 /nfs/dbraw/zinc/83/00/37/384830037.db2.gz QCBSUKAJTGSXSW-UHFFFAOYSA-N 1 2 237.306 3.679 50 0 BHAALO Cc1cn2c(cccc2-c2cc(C)ccc2C)[nH+]1 ZINC000426551951 191096659 /nfs/dbraw/zinc/09/66/59/191096659.db2.gz IMIVLRXSZHLPKA-UHFFFAOYSA-N 1 2 236.318 3.927 50 0 BHAALO CO[C@H](C)c1ccc(-c2[nH+]ccn2C(C)C)cc1 ZINC000426567141 206051885 /nfs/dbraw/zinc/05/18/85/206051885.db2.gz SZLMELQHOZWSTL-GFCCVEGCSA-N 1 2 244.338 3.838 50 0 BHAALO CO[C@@H](C)c1ccc(-c2[nH+]ccn2C(C)C)cc1 ZINC000426567142 206051161 /nfs/dbraw/zinc/05/11/61/206051161.db2.gz SZLMELQHOZWSTL-LBPRGKRZSA-N 1 2 244.338 3.838 50 0 BHAALO Cc1ccc(C)c(-c2[nH+]ccn2C(C)C)c1 ZINC000426571568 206052946 /nfs/dbraw/zinc/05/29/46/206052946.db2.gz GHGDMZWZLKWXSL-UHFFFAOYSA-N 1 2 214.312 3.748 50 0 BHAALO CCCCOc1cc(F)ccc1-c1c[nH]c(C)[nH+]1 ZINC000534648198 323158178 /nfs/dbraw/zinc/15/81/78/323158178.db2.gz KXTDZNHBVNOFRV-UHFFFAOYSA-N 1 2 248.301 3.703 50 0 BHAALO