smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CNCc1ccc(C(F)(F)F)o1 83273032 537895386 /nfs/dbraw/zinc/89/53/86/537895386.db2.gz KETTZBRKTURCEM-UHFFFAOYSA-N 0 3 179.141 2.018 40 0 AEABHN NC1(c2cccc(Cl)c2F)CC1 96551252 573625839 /nfs/dbraw/zinc/62/58/39/573625839.db2.gz LJDIWAITMBMMFC-UHFFFAOYSA-N 0 3 185.629 2.427 40 0 AEABHN CC(C)[C@H](N)c1cc(Cl)ccn1 104497772 574014925 /nfs/dbraw/zinc/01/49/25/574014925.db2.gz YOUDLLVSHDOEQG-VIFPVBQESA-N 0 3 184.670 2.391 40 0 AEABHN C[C@H](N)c1ccn(C2CCCC2)n1 1257344206 1170006240 /nfs/dbraw/zinc/00/62/40/1170006240.db2.gz AESPXCWNMJXMDP-QMMMGPOBSA-N 0 3 179.267 2.018 40 0 AEABHN C[C@@H](N)c1ccn(C2CCCC2)n1 1257344200 1170008292 /nfs/dbraw/zinc/00/82/92/1170008292.db2.gz AESPXCWNMJXMDP-MRVPVSSYSA-N 0 3 179.267 2.018 40 0 AEABHN C[C@@H]1CN(C)Cc2ccccc21 39650731 571937194 /nfs/dbraw/zinc/93/71/94/571937194.db2.gz XGXBWNUSKRIFMX-SECBINFHSA-N 0 3 161.248 2.236 40 0 AEABHN C[C@H](N)c1ccc(Br)o1 83277435 573455090 /nfs/dbraw/zinc/45/50/90/573455090.db2.gz OCIQPHWLYHBYNK-BYPYZUCNSA-N 0 3 190.040 2.062 40 0 AEABHN C[C@@H](N)c1ccc(Br)o1 83277436 573456733 /nfs/dbraw/zinc/45/67/33/573456733.db2.gz OCIQPHWLYHBYNK-SCSAIBSYSA-N 0 3 190.040 2.062 40 0 AEABHN CC(C)[C@@H](N)c1cc(Cl)ccn1 104497776 574012439 /nfs/dbraw/zinc/01/24/39/574012439.db2.gz YOUDLLVSHDOEQG-SECBINFHSA-N 0 3 184.670 2.391 40 0 AEABHN C[C@@H](CC(F)(F)F)NC1CSC1 308031517 491076455 /nfs/dbraw/zinc/07/64/55/491076455.db2.gz JAOSDJOOYKGCRS-YFKPBYRVSA-N 0 3 199.241 2.032 40 0 AEABHN C[C@H](CC(F)(F)F)NC1CSC1 308031515 491076536 /nfs/dbraw/zinc/07/65/36/491076536.db2.gz JAOSDJOOYKGCRS-RXMQYKEDSA-N 0 3 199.241 2.032 40 0 AEABHN Cc1nc(C)c(CN2CCCCC2)[nH]1 724778384 698077128 /nfs/dbraw/zinc/07/71/28/698077128.db2.gz WRVRNORBLDTQLG-UHFFFAOYSA-N 0 3 193.294 2.012 40 0 AEABHN CC(C)(C)C(=O)CN1CCCCC1 1662153 342954898 /nfs/dbraw/zinc/95/48/98/342954898.db2.gz USQNPHHOUNBWGO-UHFFFAOYSA-N 0 3 183.295 2.088 40 0 AEABHN CC[C@@H](CN(C)C)C(=O)c1ccco1 1679182 342957556 /nfs/dbraw/zinc/95/75/56/342957556.db2.gz UWPCGWBXYXTHIU-VIFPVBQESA-N 0 3 195.262 2.050 40 0 in-vitro AEABHN CN(C)C[C@H]1CCCCCCC1=O 4962507 342996873 /nfs/dbraw/zinc/99/68/73/342996873.db2.gz ARYCMVUVDJSGNS-SNVBAGLBSA-N 0 3 183.295 2.088 40 0 AEABHN C[C@H]1CCCCN1Cc1cccnc1 4926312 342996893 /nfs/dbraw/zinc/99/68/93/342996893.db2.gz BWJRILXWXJBZGL-NSHDSACASA-N 0 3 190.290 2.456 40 0 AEABHN CC1(C)Cc2ccccc2C=N1 5523149 343004299 /nfs/dbraw/zinc/00/42/99/343004299.db2.gz FXQNTOHRTXRWTM-UHFFFAOYSA-N 0 3 159.232 2.440 40 0 in-vitro AEABHN Cc1ncccc1[C@H]1CCCN1C 6389836 343014063 /nfs/dbraw/zinc/01/40/63/343014063.db2.gz VNCAJINVSUVLQL-LLVKDONJSA-N 0 3 176.263 2.157 40 0 in-vitro AEABHN Cc1cc([C@H]2CCCCCN2)on1 19120085 343051519 /nfs/dbraw/zinc/05/15/19/343051519.db2.gz RODQTVJRCZUBNX-SECBINFHSA-N 0 3 180.251 2.188 40 0 AEABHN CCCCN1CCN(CCCC)CC1 19370498 343053967 /nfs/dbraw/zinc/05/39/67/343053967.db2.gz GGCZTPHMPWVJEC-UHFFFAOYSA-N 0 3 198.354 2.204 40 0 AEABHN CCc1nccc2[nH]ccc12 21020014 343075245 /nfs/dbraw/zinc/07/52/45/343075245.db2.gz GBAJCCMNCVYTNC-UHFFFAOYSA-N 0 3 146.193 2.125 40 0 AEABHN Cc1cccc(-n2cccc2CN)c1 23993747 343085255 /nfs/dbraw/zinc/08/52/55/343085255.db2.gz UJOSJJHGSHJKPD-UHFFFAOYSA-N 0 3 186.258 2.244 40 0 AEABHN Cc1ccc([C@@H](C)N)c(F)c1F 39952100 343214359 /nfs/dbraw/zinc/21/43/59/343214359.db2.gz ANTSSDBMZGSREU-ZCFIWIBFSA-N 0 3 171.190 2.293 40 0 AEABHN Cc1ccc([C@H](C)N)c(F)c1F 39951954 343214362 /nfs/dbraw/zinc/21/43/62/343214362.db2.gz ANTSSDBMZGSREU-LURJTMIESA-N 0 3 171.190 2.293 40 0 AEABHN CC[C@@H](NC)c1ccccc1F 39957476 343214708 /nfs/dbraw/zinc/21/47/08/343214708.db2.gz NGXDFLHOSGQZQP-SNVBAGLBSA-N 0 3 167.227 2.496 40 0 AEABHN Cc1nn(C2CCCC2)c(C)c1CN 40538524 343219558 /nfs/dbraw/zinc/21/95/58/343219558.db2.gz CHPFNRBCCXNJBG-UHFFFAOYSA-N 0 3 193.294 2.074 40 0 AEABHN CN1CCC[C@@H]1c1ccco1 40861610 343223647 /nfs/dbraw/zinc/22/36/47/343223647.db2.gz KMVFIIBYOFOADI-MRVPVSSYSA-N 0 3 151.209 2.046 40 0 AEABHN C[C@H]1Oc2ccc(Cl)cc2[C@@H]1N 43633386 343257282 /nfs/dbraw/zinc/25/72/82/343257282.db2.gz NFFHNQYDYLJDRW-MLUIRONXSA-N 0 3 183.638 2.121 40 0 AEABHN Cc1cc(C)c2c(c1)[C@H](N)[C@@H](C)O2 43634918 343257308 /nfs/dbraw/zinc/25/73/08/343257308.db2.gz JGQQOUKHYKNERP-PSASIEDQSA-N 0 3 177.247 2.084 40 0 AEABHN Cc1cc(C)c2c(c1)O[C@H](C)[C@@H]2N 43633681 343257509 /nfs/dbraw/zinc/25/75/09/343257509.db2.gz DCKJIFQYEOPLPM-KCJUWKMLSA-N 0 3 177.247 2.084 40 0 AEABHN Cc1ccc(C)c2c1O[C@H](C)[C@@H]2N 43641701 343257771 /nfs/dbraw/zinc/25/77/71/343257771.db2.gz ZABNABYTUKMSAU-SCZZXKLOSA-N 0 3 177.247 2.084 40 0 AEABHN CC[C@H](C)NCc1cncs1 54769798 343328840 /nfs/dbraw/zinc/32/88/40/343328840.db2.gz JRZLBCDTYVMAMZ-ZETCQYMHSA-N 0 3 170.281 2.031 40 0 AEABHN CCCCNCc1cncs1 54769906 343328873 /nfs/dbraw/zinc/32/88/73/343328873.db2.gz XHWUSSKRTHBOPA-UHFFFAOYSA-N 0 3 170.281 2.033 40 0 AEABHN Cc1cc(Cl)c2c(c1)[C@@H](N)CCO2 54348756 343321694 /nfs/dbraw/zinc/32/16/94/343321694.db2.gz YMWFYNANVKWNEW-VIFPVBQESA-N 0 3 197.665 2.431 40 0 AEABHN Cc1cc([C@H]2CCCN2C)ccn1 72219444 343564356 /nfs/dbraw/zinc/56/43/56/343564356.db2.gz PLIJBOMPTVRUQH-LLVKDONJSA-N 0 3 176.263 2.157 40 0 AEABHN CC(C)n1nc(CN)c2ccccc21 72219989 343564768 /nfs/dbraw/zinc/56/47/68/343564768.db2.gz PVPURUZBDKHLAD-UHFFFAOYSA-N 0 3 189.262 2.076 40 0 AEABHN Cc1cc2[nH]c(N)nc2cc1Cl 73638093 343571130 /nfs/dbraw/zinc/57/11/30/343571130.db2.gz RRJIGHUKYPLKIW-UHFFFAOYSA-N 0 3 181.626 2.107 40 0 AEABHN Cc1cc2nc(N)[nH]c2cc1Cl 73638093 343571131 /nfs/dbraw/zinc/57/11/31/343571131.db2.gz RRJIGHUKYPLKIW-UHFFFAOYSA-N 0 3 181.626 2.107 40 0 AEABHN CCCCn1c(CC)ccc1CN 78405662 343582815 /nfs/dbraw/zinc/58/28/15/343582815.db2.gz MUBZJEHWULOKKZ-UHFFFAOYSA-N 0 3 180.295 2.309 40 0 AEABHN CC(C)[C@H]1C[C@@H](N)c2ccccc2O1 82389502 343600283 /nfs/dbraw/zinc/60/02/83/343600283.db2.gz QQKDXQOPZWWMNG-ZYHUDNBSSA-N 0 3 191.274 2.494 40 0 AEABHN Cc1cc(C)c2cnc(N)cc2c1 91690854 343677941 /nfs/dbraw/zinc/67/79/41/343677941.db2.gz QQKNHPWFFIATKE-UHFFFAOYSA-N 0 3 172.231 2.434 40 0 AEABHN CCCCCn1ccc([C@@H](C)N)n1 96524122 343698261 /nfs/dbraw/zinc/69/82/61/343698261.db2.gz ACGODHFYPJUNHP-SECBINFHSA-N 0 3 181.283 2.093 40 0 AEABHN C1=C(N2CCOCC2)CCCCC1 4973993 166071721 /nfs/dbraw/zinc/07/17/21/166071721.db2.gz HLVQJUUPEMTTIS-UHFFFAOYSA-N 0 3 181.279 2.167 40 0 AEABHN C1=Cc2nccc(N3CCCC3)c2C1 299803682 166080560 /nfs/dbraw/zinc/08/05/60/166080560.db2.gz PVKRBIILRLHBHN-UHFFFAOYSA-N 0 3 186.258 2.251 40 0 AEABHN CC(C)(C)NCc1cncs1 52331504 166365537 /nfs/dbraw/zinc/36/55/37/166365537.db2.gz JOQVOUCFQIRFOS-UHFFFAOYSA-N 0 3 170.281 2.031 40 0 AEABHN CC(C)(C)[C@H](N)c1ccccn1 52231876 166378687 /nfs/dbraw/zinc/37/86/87/166378687.db2.gz OUHQNKPDMOMQIH-SECBINFHSA-N 0 3 164.252 2.128 40 0 AEABHN CC(C)NCc1ccc(F)s1 256052948 166543610 /nfs/dbraw/zinc/54/36/10/166543610.db2.gz PHUXGPCVFPWUPH-UHFFFAOYSA-N 0 3 173.256 2.385 40 0 AEABHN CC1CC(c2nc(CN)cs2)C1 95093882 166745185 /nfs/dbraw/zinc/74/51/85/166745185.db2.gz NWUJUTOZHBWMEY-UHFFFAOYSA-N 0 3 182.292 2.115 40 0 AEABHN CCCCNCc1ccnn1C(C)C 256050844 166899734 /nfs/dbraw/zinc/89/97/34/166899734.db2.gz GSEKVXPJRDNVIN-UHFFFAOYSA-N 0 3 195.310 2.354 40 0 AEABHN CCCNCc1ccnn1CC(C)C 70708874 166993282 /nfs/dbraw/zinc/99/32/82/166993282.db2.gz ZKEGRUHSOHGTGK-UHFFFAOYSA-N 0 3 195.310 2.039 40 0 AEABHN CCCN[C@H](C)c1nccs1 41061293 167000370 /nfs/dbraw/zinc/00/03/70/167000370.db2.gz QZJNUSDLUALGRS-SSDOTTSWSA-N 0 3 170.281 2.204 40 0 AEABHN CCCOc1ccccc1CNC 19776909 167020661 /nfs/dbraw/zinc/02/06/61/167020661.db2.gz KFYHGXRLXSJBJL-UHFFFAOYSA-N 0 3 179.263 2.195 40 0 AEABHN CCCc1ccc2c(c1)[C@@H](N)[C@@H](C)O2 53331791 167106162 /nfs/dbraw/zinc/10/61/62/167106162.db2.gz SDNFKPHLJDRTHQ-PELKAZGASA-N 0 3 191.274 2.420 40 0 AEABHN CCC[C@@H](N)c1cccc(C)n1 74340035 167047597 /nfs/dbraw/zinc/04/75/97/167047597.db2.gz QRLWHOMNKCAALD-SECBINFHSA-N 0 3 164.252 2.190 40 0 AEABHN CCC[C@@H](N)c1ncccc1C 43616595 167047607 /nfs/dbraw/zinc/04/76/07/167047607.db2.gz WGXKOFUCZSBSMJ-SECBINFHSA-N 0 3 164.252 2.190 40 0 AEABHN CCC[C@@H](N)c1ccco1 43606892 167048198 /nfs/dbraw/zinc/04/81/98/167048198.db2.gz UNNGDZIQTSGWFG-SSDOTTSWSA-N 0 3 139.198 2.080 40 0 AEABHN CCC[C@@H](N)c1ccc(C)o1 43609997 167048504 /nfs/dbraw/zinc/04/85/04/167048504.db2.gz XMVBGEGWNYBRJC-MRVPVSSYSA-N 0 3 153.225 2.388 40 0 AEABHN CCC[C@H](N)c1ccco1 43606890 167080897 /nfs/dbraw/zinc/08/08/97/167080897.db2.gz UNNGDZIQTSGWFG-ZETCQYMHSA-N 0 3 139.198 2.080 40 0 AEABHN CCC[C@H](N)c1ncccc1C 43616594 167081216 /nfs/dbraw/zinc/08/12/16/167081216.db2.gz WGXKOFUCZSBSMJ-VIFPVBQESA-N 0 3 164.252 2.190 40 0 AEABHN CCC[C@H](N)c1cccc(C)n1 74340032 167081500 /nfs/dbraw/zinc/08/15/00/167081500.db2.gz QRLWHOMNKCAALD-VIFPVBQESA-N 0 3 164.252 2.190 40 0 AEABHN CCC[C@H](N)c1ccc(C)o1 43609994 167083422 /nfs/dbraw/zinc/08/34/22/167083422.db2.gz XMVBGEGWNYBRJC-QMMMGPOBSA-N 0 3 153.225 2.388 40 0 AEABHN CCCc1ccc2c(c1)[C@H](N)[C@H](C)O2 53331779 167105682 /nfs/dbraw/zinc/10/56/82/167105682.db2.gz SDNFKPHLJDRTHQ-QPUJVOFHSA-N 0 3 191.274 2.420 40 0 AEABHN CCCc1ccc2c(c1)[C@H](N)[C@@H](C)O2 53331788 167107319 /nfs/dbraw/zinc/10/73/19/167107319.db2.gz SDNFKPHLJDRTHQ-PRHODGIISA-N 0 3 191.274 2.420 40 0 AEABHN CCCc1ccc2c(c1)[C@@H](N)[C@H](C)O2 53331783 167107874 /nfs/dbraw/zinc/10/78/74/167107874.db2.gz SDNFKPHLJDRTHQ-UFBFGSQYSA-N 0 3 191.274 2.420 40 0 AEABHN CCCc1nc2c(s1)[C@H](C)NCC2 218331926 167112897 /nfs/dbraw/zinc/11/28/97/167112897.db2.gz NCMLRVYVEMNQFY-ZETCQYMHSA-N 0 3 196.319 2.302 40 0 AEABHN CCCc1nc2c(s1)[C@@H](C)NCC2 218331854 167113384 /nfs/dbraw/zinc/11/33/84/167113384.db2.gz NCMLRVYVEMNQFY-SSDOTTSWSA-N 0 3 196.319 2.302 40 0 AEABHN CCCn1ccc(CNCC(C)C)n1 70632129 167122038 /nfs/dbraw/zinc/12/20/38/167122038.db2.gz HPWHVDHOXKVGMG-UHFFFAOYSA-N 0 3 195.310 2.039 40 0 AEABHN CCCn1cccc1CN1CCCC1 225309020 167122227 /nfs/dbraw/zinc/12/22/27/167122227.db2.gz QFFKEFWXIVXLRQ-UHFFFAOYSA-N 0 3 192.306 2.494 40 0 AEABHN CCN(CC)C1=N[C@@H](C)[C@H](C)S1 5452986 167162966 /nfs/dbraw/zinc/16/29/66/167162966.db2.gz JVACNFUVBGBYSQ-YUMQZZPRSA-N 0 3 186.324 2.208 40 0 AEABHN CCN(CC)C1=N[C@@H](C)[C@@H](C)S1 5452988 167163475 /nfs/dbraw/zinc/16/34/75/167163475.db2.gz JVACNFUVBGBYSQ-JGVFFNPUSA-N 0 3 186.324 2.208 40 0 AEABHN CCN(CC)C1=N[C@H](C)[C@@H](C)S1 5452978 167163481 /nfs/dbraw/zinc/16/34/81/167163481.db2.gz JVACNFUVBGBYSQ-HTQZYQBOSA-N 0 3 186.324 2.208 40 0 AEABHN CCN(CC)C1=N[C@H](C)[C@H](C)S1 5452974 167164047 /nfs/dbraw/zinc/16/40/47/167164047.db2.gz JVACNFUVBGBYSQ-SFYZADRCSA-N 0 3 186.324 2.208 40 0 AEABHN CCN(CC)Cc1cccc(C=O)c1 45206505 167169944 /nfs/dbraw/zinc/16/99/44/167169944.db2.gz SRXFBJKRSBVIKF-UHFFFAOYSA-N 0 3 191.274 2.341 40 0 AEABHN CCN(CC)Cc1ccco1 22113249 167170099 /nfs/dbraw/zinc/17/00/99/167170099.db2.gz IEMQAAIDXDSKDP-UHFFFAOYSA-N 0 3 153.225 2.121 40 0 AEABHN CCN(CC)Cc1ccccc1C=O 45206501 167171068 /nfs/dbraw/zinc/17/10/68/167171068.db2.gz MNHQSFVJKCHZMC-UHFFFAOYSA-N 0 3 191.274 2.341 40 0 AEABHN CCN(CC)Cc1ccccc1CO 1582605 167171137 /nfs/dbraw/zinc/17/11/37/167171137.db2.gz VVDVKWMGRINUFM-UHFFFAOYSA-N 0 3 193.290 2.021 40 0 AEABHN CCN(CC)Cc1cccn1CC 225308597 167171165 /nfs/dbraw/zinc/17/11/65/167171165.db2.gz OPZAWTZTXSPBMO-UHFFFAOYSA-N 0 3 180.295 2.350 40 0 AEABHN CCN(CCN(C)C)c1ccccc1 2012331 167186204 /nfs/dbraw/zinc/18/62/04/167186204.db2.gz FWAWELGQRMERND-UHFFFAOYSA-N 0 3 192.306 2.075 40 0 AEABHN CCN1CCC[C@@H]1c1ccncc1 72211023 167205629 /nfs/dbraw/zinc/20/56/29/167205629.db2.gz GUERFRAWPSFXNB-LLVKDONJSA-N 0 3 176.263 2.238 40 0 AEABHN CCN1CCC[C@@H]1c1ccccn1 72210968 167207137 /nfs/dbraw/zinc/20/71/37/167207137.db2.gz RZHVSIIDDCZIBQ-LLVKDONJSA-N 0 3 176.263 2.238 40 0 AEABHN CCN1CCC[C@H]1c1ccccn1 72210969 167207696 /nfs/dbraw/zinc/20/76/96/167207696.db2.gz RZHVSIIDDCZIBQ-NSHDSACASA-N 0 3 176.263 2.238 40 0 AEABHN CCN1CCC[C@@H]1c1ccoc1 72221590 167207946 /nfs/dbraw/zinc/20/79/46/167207946.db2.gz NWJFHBBCLCJSAI-SNVBAGLBSA-N 0 3 165.236 2.436 40 0 AEABHN CCN1CCC[C@H]1c1ccco1 72221539 167208486 /nfs/dbraw/zinc/20/84/86/167208486.db2.gz WURUMGUBMAZJFN-VIFPVBQESA-N 0 3 165.236 2.436 40 0 AEABHN CCN1CCC[C@@H]1c1ccco1 72221538 167209894 /nfs/dbraw/zinc/20/98/94/167209894.db2.gz WURUMGUBMAZJFN-SECBINFHSA-N 0 3 165.236 2.436 40 0 AEABHN CCN1CCC[C@H]1c1ccncc1 72211024 167210193 /nfs/dbraw/zinc/21/01/93/167210193.db2.gz GUERFRAWPSFXNB-NSHDSACASA-N 0 3 176.263 2.238 40 0 AEABHN CCN1[C@@H](C)Cc2[nH]ccc2[C@@H]1C 223711570 167230017 /nfs/dbraw/zinc/23/00/17/167230017.db2.gz WIOQZWZXRPTPGU-IUCAKERBSA-N 0 3 178.279 2.342 40 0 AEABHN CCNCc1c(C)cc(C)cc1OC 82530742 167273428 /nfs/dbraw/zinc/27/34/28/167273428.db2.gz UBRLRXBBRSHRBC-UHFFFAOYSA-N 0 3 193.290 2.422 40 0 AEABHN CCNCc1ccc(C)c(C)c1OC 95094875 167273477 /nfs/dbraw/zinc/27/34/77/167273477.db2.gz ZHLSPPWCNWDYPT-UHFFFAOYSA-N 0 3 193.290 2.422 40 0 AEABHN CCNCc1cc(C)ccc1OC 35161796 167273664 /nfs/dbraw/zinc/27/36/64/167273664.db2.gz IULJMJFSBFKKER-UHFFFAOYSA-N 0 3 179.263 2.113 40 0 AEABHN CCNCc1cccc(C)c1OC 95094804 167276861 /nfs/dbraw/zinc/27/68/61/167276861.db2.gz UXZQQBNQCXOEIU-UHFFFAOYSA-N 0 3 179.263 2.113 40 0 AEABHN CCNCc1nc2c(s1)CCCC2 45205918 167277179 /nfs/dbraw/zinc/27/71/79/167277179.db2.gz PIKPFMFBNNFFQG-UHFFFAOYSA-N 0 3 196.319 2.131 40 0 AEABHN CCNCc1cnn(C2CCCC2)c1 40538517 167278183 /nfs/dbraw/zinc/27/81/83/167278183.db2.gz DSCHOXNNYJJCGH-UHFFFAOYSA-N 0 3 193.294 2.108 40 0 AEABHN CCN[C@@H](C)C(=O)c1cccc(C)c1 95215378 167280023 /nfs/dbraw/zinc/28/00/23/167280023.db2.gz GEKLDGQKEZAPFZ-JTQLQIEISA-N 0 3 191.274 2.176 40 0 in-vitro AEABHN CCN[C@@H](C)C(=O)c1cccc(F)c1 95215380 167280748 /nfs/dbraw/zinc/28/07/48/167280748.db2.gz DTCAGAIFZCHZFO-QMMMGPOBSA-N 0 3 195.237 2.006 40 0 in-vitro AEABHN CCN[C@@H](C)C(=O)c1ccc(F)cc1 41609311 167281186 /nfs/dbraw/zinc/28/11/86/167281186.db2.gz KBNVGQPMFGSPPT-QMMMGPOBSA-N 0 3 195.237 2.006 40 0 in-vitro AEABHN CCN[C@@H](C)c1nc2ccccc2[nH]1 49754105 167283694 /nfs/dbraw/zinc/28/36/94/167283694.db2.gz QQFBWKHCQKMZBX-QMMMGPOBSA-N 0 3 189.262 2.233 40 0 AEABHN CCN[C@@H](CC)C(=O)c1ccccc1 59922822 167284312 /nfs/dbraw/zinc/28/43/12/167284312.db2.gz HEPVRDHGUWFXJS-NSHDSACASA-N 0 3 191.274 2.257 40 0 in-vitro AEABHN CCN[C@@H](C)c1ccccc1OC 19430505 167284620 /nfs/dbraw/zinc/28/46/20/167284620.db2.gz LEFLUKGWTVYBDA-VIFPVBQESA-N 0 3 179.263 2.366 40 0 AEABHN CCN[C@H](C)C(=O)c1cccc(C)c1 95215379 167296942 /nfs/dbraw/zinc/29/69/42/167296942.db2.gz GEKLDGQKEZAPFZ-SNVBAGLBSA-N 0 3 191.274 2.176 40 0 in-vitro AEABHN CCN[C@H](C)C(=O)c1cccc(F)c1 95215381 167297198 /nfs/dbraw/zinc/29/71/98/167297198.db2.gz DTCAGAIFZCHZFO-MRVPVSSYSA-N 0 3 195.237 2.006 40 0 in-vitro AEABHN CCN[C@H](C)C(=O)c1ccc(F)cc1 41609312 167297243 /nfs/dbraw/zinc/29/72/43/167297243.db2.gz KBNVGQPMFGSPPT-MRVPVSSYSA-N 0 3 195.237 2.006 40 0 in-vitro AEABHN CCN[C@H](C)c1nc2ccccc2[nH]1 49754107 167297984 /nfs/dbraw/zinc/29/79/84/167297984.db2.gz QQFBWKHCQKMZBX-MRVPVSSYSA-N 0 3 189.262 2.233 40 0 AEABHN CCN[C@H](CC)C(=O)c1ccccc1 59922828 167298064 /nfs/dbraw/zinc/29/80/64/167298064.db2.gz HEPVRDHGUWFXJS-LLVKDONJSA-N 0 3 191.274 2.257 40 0 in-vitro AEABHN CCN[C@H](C)c1ccccc1OC 19430507 167298798 /nfs/dbraw/zinc/29/87/98/167298798.db2.gz LEFLUKGWTVYBDA-SECBINFHSA-N 0 3 179.263 2.366 40 0 AEABHN CCN1CCC[C@H]1c1ccoc1 72221591 167209495 /nfs/dbraw/zinc/20/94/95/167209495.db2.gz NWJFHBBCLCJSAI-JTQLQIEISA-N 0 3 165.236 2.436 40 0 AEABHN CCOCCNCc1cc(C)oc1C 85396362 167389232 /nfs/dbraw/zinc/38/92/32/167389232.db2.gz YRNBSJGESVVMTD-UHFFFAOYSA-N 0 3 197.278 2.023 40 0 AEABHN CCO[C@@H](CN)c1cccc(Cl)c1 43017128 167402267 /nfs/dbraw/zinc/40/22/67/167402267.db2.gz JINYMKYCURHOHL-JTQLQIEISA-N 0 3 199.681 2.376 40 0 AEABHN CC[C@@H]1NCCc2nc(C)sc21 218330831 167570631 /nfs/dbraw/zinc/57/06/31/167570631.db2.gz JRIAXZGVBBHEFU-ZETCQYMHSA-N 0 3 182.292 2.048 40 0 AEABHN CNCc1c(C)cc(C)cc1OC 82529579 168013894 /nfs/dbraw/zinc/01/38/94/168013894.db2.gz RDZCZULCOKCEGM-UHFFFAOYSA-N 0 3 179.263 2.031 40 0 AEABHN CNCc1ccc(-c2ccccc2)cn1 14989018 168016647 /nfs/dbraw/zinc/01/66/47/168016647.db2.gz HHOWXRCPAWWJPH-UHFFFAOYSA-N 0 3 198.269 2.468 40 0 in-vitro AEABHN CNCc1ccc(C(F)(F)F)s1 83279917 168018524 /nfs/dbraw/zinc/01/85/24/168018524.db2.gz XPEWCXXUJKIFLW-UHFFFAOYSA-N 0 3 195.209 2.486 40 0 AEABHN CNCc1ccc(C)c(C)c1OC 95094874 168018609 /nfs/dbraw/zinc/01/86/09/168018609.db2.gz IAWDFWHHBWTAHR-UHFFFAOYSA-N 0 3 179.263 2.031 40 0 AEABHN CNCc1cccc2c1OC(C)(C)C2 12370193 168019531 /nfs/dbraw/zinc/01/95/31/168019531.db2.gz ZXAQWZXMLFUWJO-UHFFFAOYSA-N 0 3 191.274 2.120 40 0 in-vitro AEABHN CNCc1cnc(C(C)(C)C)s1 40996567 168020070 /nfs/dbraw/zinc/02/00/70/168020070.db2.gz YLHGUHBNSLALEU-UHFFFAOYSA-N 0 3 184.308 2.160 40 0 AEABHN CNCc1ccoc1C(F)(F)F 72220783 168020654 /nfs/dbraw/zinc/02/06/54/168020654.db2.gz KMHQFRVJXQGOQX-UHFFFAOYSA-N 0 3 179.141 2.018 40 0 AEABHN CNCc1oc2ccccc2c1C 45206663 168026197 /nfs/dbraw/zinc/02/61/97/168026197.db2.gz HTMBBHCSPUIWLJ-UHFFFAOYSA-N 0 3 175.231 2.461 40 0 in-vitro AEABHN CN[C@@H](C)C(=O)c1cccc(C)c1C 95705020 168031198 /nfs/dbraw/zinc/03/11/98/168031198.db2.gz APVRHNHXZXFDLN-JTQLQIEISA-N 0 3 191.274 2.094 40 0 in-vitro AEABHN CN[C@@H](C)C(=O)c1ccc(C)cc1C 41609576 168031354 /nfs/dbraw/zinc/03/13/54/168031354.db2.gz GMWLLQUZDNDCMN-JTQLQIEISA-N 0 3 191.274 2.094 40 0 in-vitro AEABHN CN[C@@H](CO)c1ccc(C(C)C)cc1 38121322 168037868 /nfs/dbraw/zinc/03/78/68/168037868.db2.gz JZNUQDPZYLWKMF-LBPRGKRZSA-N 0 3 193.290 2.063 40 0 AEABHN CN[C@@H]1COc2c(Cl)cc(C)cc21 54348869 168043012 /nfs/dbraw/zinc/04/30/12/168043012.db2.gz XELSZOCYYRXAII-SECBINFHSA-N 0 3 197.665 2.301 40 0 AEABHN CN[C@@H]1CCc2c(F)cc(F)cc21 42405245 168043328 /nfs/dbraw/zinc/04/33/28/168043328.db2.gz NILWEOHGTROECC-SNVBAGLBSA-N 0 3 183.201 2.172 40 0 AEABHN CN[C@H](C)C(=O)c1ccc(C)cc1C 41609575 168048201 /nfs/dbraw/zinc/04/82/01/168048201.db2.gz GMWLLQUZDNDCMN-SNVBAGLBSA-N 0 3 191.274 2.094 40 0 in-vitro AEABHN CN[C@H](C)C(=O)c1cccc(C)c1C 95705019 168049059 /nfs/dbraw/zinc/04/90/59/168049059.db2.gz APVRHNHXZXFDLN-SNVBAGLBSA-N 0 3 191.274 2.094 40 0 in-vitro AEABHN CN[C@H](CO)c1ccc(C(C)C)cc1 38121321 168053712 /nfs/dbraw/zinc/05/37/12/168053712.db2.gz JZNUQDPZYLWKMF-GFCCVEGCSA-N 0 3 193.290 2.063 40 0 AEABHN CN[C@H]1COc2c(Cl)cc(C)cc21 54348866 168058856 /nfs/dbraw/zinc/05/88/56/168058856.db2.gz XELSZOCYYRXAII-VIFPVBQESA-N 0 3 197.665 2.301 40 0 AEABHN CN[C@H]1CCc2c(F)cc(F)cc21 42405247 168059511 /nfs/dbraw/zinc/05/95/11/168059511.db2.gz NILWEOHGTROECC-JTQLQIEISA-N 0 3 183.201 2.172 40 0 AEABHN CNc1ccnc2ccccc12 26742018 168068241 /nfs/dbraw/zinc/06/82/41/168068241.db2.gz BZKSAWDBBGWYNF-UHFFFAOYSA-N 0 3 158.204 2.277 40 0 AEABHN COCCCCNCc1ccc(C)o1 44655281 168152556 /nfs/dbraw/zinc/15/25/56/168152556.db2.gz GUBPTDMLGQFQHU-UHFFFAOYSA-N 0 3 197.278 2.104 40 0 AEABHN COc1c(C)cccc1CNC1CC1 76635112 168222848 /nfs/dbraw/zinc/22/28/48/168222848.db2.gz ADXOYOVCYXQIMO-UHFFFAOYSA-N 0 3 191.274 2.256 40 0 AEABHN COc1cc(C)c(Cl)cc1CN 71454626 168229921 /nfs/dbraw/zinc/22/99/21/168229921.db2.gz PPWSLWQPHJSNTB-UHFFFAOYSA-N 0 3 185.654 2.116 40 0 AEABHN COc1cc(C)nc2cc(N)ccc12 95534948 168231877 /nfs/dbraw/zinc/23/18/77/168231877.db2.gz BUXORFKVHAYQQT-UHFFFAOYSA-N 0 3 188.230 2.134 40 0 AEABHN COc1ccc(C)c(CN(C)C)c1 182967 168246324 /nfs/dbraw/zinc/24/63/24/168246324.db2.gz CCFBQPPZPRKHKG-UHFFFAOYSA-N 0 3 179.263 2.065 40 0 biogenic AEABHN COc1ccc(C)cc1CNC1CC1 35161833 168248449 /nfs/dbraw/zinc/24/84/49/168248449.db2.gz JAHDIBDAFHQNTO-UHFFFAOYSA-N 0 3 191.274 2.256 40 0 AEABHN COc1ccc(Cl)cc1[C@H](C)N 3705326 168253042 /nfs/dbraw/zinc/25/30/42/168253042.db2.gz NDNZHQUDSYIJBX-LURJTMIESA-N 0 3 185.654 2.368 40 0 AEABHN COc1ccc(Cl)cc1[C@@H](C)N 3705327 168253356 /nfs/dbraw/zinc/25/33/56/168253356.db2.gz NDNZHQUDSYIJBX-ZCFIWIBFSA-N 0 3 185.654 2.368 40 0 AEABHN COc1ccc([C@@H]2CCCN2C)cc1 28096944 168257862 /nfs/dbraw/zinc/25/78/62/168257862.db2.gz SDEOOZDCHZPZSN-LBPRGKRZSA-N 0 3 191.274 2.462 40 0 AEABHN COc1ccc([C@H]2CCCN2C)cc1 28096950 168258851 /nfs/dbraw/zinc/25/88/51/168258851.db2.gz SDEOOZDCHZPZSN-GFCCVEGCSA-N 0 3 191.274 2.462 40 0 AEABHN COc1cccc([C@@H]2CCN(C)C2)c1 5159170 168271773 /nfs/dbraw/zinc/27/17/73/168271773.db2.gz WSEGNVCTMLQVSM-LLVKDONJSA-N 0 3 191.274 2.114 40 0 AEABHN COc1cccc([C@H]2CCN(C)C2)c1 1605940 168272120 /nfs/dbraw/zinc/27/21/20/168272120.db2.gz WSEGNVCTMLQVSM-NSHDSACASA-N 0 3 191.274 2.114 40 0 AEABHN COc1ccccc1[C@H]1CCCN1C 28106627 168278611 /nfs/dbraw/zinc/27/86/11/168278611.db2.gz LGSAUUFTGRAKGB-LLVKDONJSA-N 0 3 191.274 2.462 40 0 AEABHN CSC1=N[C@H](C)CN1CC(C)C 5530105 168298080 /nfs/dbraw/zinc/29/80/80/168298080.db2.gz MIPYOPKWHUFCBM-MRVPVSSYSA-N 0 3 186.324 2.066 40 0 AEABHN CSC1=N[C@@H](C)CN1CC(C)C 5533922 168298817 /nfs/dbraw/zinc/29/88/17/168298817.db2.gz MIPYOPKWHUFCBM-QMMMGPOBSA-N 0 3 186.324 2.066 40 0 AEABHN C[C@@H](CN(C)C)C(=O)c1cccs1 1675332 168341258 /nfs/dbraw/zinc/34/12/58/168341258.db2.gz BPSKXKLXZOORBQ-QMMMGPOBSA-N 0 3 197.303 2.129 40 0 AEABHN C[C@@H](N)c1c(F)ccc(F)c1F 83592844 168368291 /nfs/dbraw/zinc/36/82/91/168368291.db2.gz GDNMLHDFERVPLN-SCSAIBSYSA-N 0 3 175.153 2.124 40 0 AEABHN C[C@@H](N)c1ccc(C2CC2)o1 242463846 168369625 /nfs/dbraw/zinc/36/96/25/168369625.db2.gz DOJWNPZXCPQHEO-ZCFIWIBFSA-N 0 3 151.209 2.177 40 0 AEABHN C[C@@H](N)c1ccc(F)c(F)c1F 61838347 168370552 /nfs/dbraw/zinc/37/05/52/168370552.db2.gz OFWOWFVJVVUHSM-SCSAIBSYSA-N 0 3 175.153 2.124 40 0 AEABHN C[C@@H](N)c1nc2c(Cl)cccc2[nH]1 37443686 168372598 /nfs/dbraw/zinc/37/25/98/168372598.db2.gz ZPVCOMBCOFNOPF-RXMQYKEDSA-N 0 3 195.653 2.236 40 0 AEABHN C[C@@H](NC1CCC1)c1ccccn1 44480262 168379752 /nfs/dbraw/zinc/37/97/52/168379752.db2.gz ARBNFAMITMEJOA-SECBINFHSA-N 0 3 176.263 2.285 40 0 AEABHN C[C@@H](NC1CC1)c1ccccc1N 95097483 168380002 /nfs/dbraw/zinc/38/00/02/168380002.db2.gz UCALTHHEKBFXIQ-MRVPVSSYSA-N 0 3 176.263 2.082 40 0 AEABHN C[C@@H](NCC1CC1)c1nccs1 45205654 168381978 /nfs/dbraw/zinc/38/19/78/168381978.db2.gz AACAWYHGMQIRGL-SSDOTTSWSA-N 0 3 182.292 2.204 40 0 AEABHN C[C@H](N)c1nc2c(Cl)cccc2[nH]1 37443684 168558238 /nfs/dbraw/zinc/55/82/38/168558238.db2.gz ZPVCOMBCOFNOPF-YFKPBYRVSA-N 0 3 195.653 2.236 40 0 AEABHN C[C@H]1CCCC[C@@H]1NCc1ncc[nH]1 49714570 168601915 /nfs/dbraw/zinc/60/19/15/168601915.db2.gz WYTUVXIWLQTTAX-UWVGGRQHSA-N 0 3 193.294 2.078 40 0 AEABHN Cc1[nH]c2ccncc2c1C 82046686 168698295 /nfs/dbraw/zinc/69/82/95/168698295.db2.gz ZZVWNRTXIFOYHL-UHFFFAOYSA-N 0 3 146.193 2.180 40 0 AEABHN Cc1ccc(C(=O)CNC(C)C)cc1 22061544 168799374 /nfs/dbraw/zinc/79/93/74/168799374.db2.gz HSNACGALZBVEBR-UHFFFAOYSA-N 0 3 191.274 2.176 40 0 in-vitro AEABHN Cc1cccnc1[C@@H]1CCCCN1 72211143 168886594 /nfs/dbraw/zinc/88/65/94/168886594.db2.gz BDLIUSYIVIULPI-JTQLQIEISA-N 0 3 176.263 2.205 40 0 AEABHN Cc1occc1CNC1CCC1 85396641 169011146 /nfs/dbraw/zinc/01/11/46/169011146.db2.gz PGLUDKQRDUCSJW-UHFFFAOYSA-N 0 3 165.236 2.230 40 0 AEABHN Cc1sc2[nH]ccc(=NN)c2c1C 96361349 169015052 /nfs/dbraw/zinc/01/50/52/169015052.db2.gz POIIGWZVCFRAQY-UHFFFAOYSA-N 0 3 193.275 2.199 40 0 AEABHN Clc1ccccc1[C@H]1CCN1 44257408 169024931 /nfs/dbraw/zinc/02/49/31/169024931.db2.gz YJPLFSNTLPJFGS-SECBINFHSA-N 0 3 167.639 2.374 40 0 AEABHN Clc1ccccc1[C@@H]1CCN1 44257404 169025325 /nfs/dbraw/zinc/02/53/25/169025325.db2.gz YJPLFSNTLPJFGS-VIFPVBQESA-N 0 3 167.639 2.374 40 0 AEABHN Cn1cccc1CN1CCCCC1 5425201 169050404 /nfs/dbraw/zinc/05/04/04/169050404.db2.gz IDQHTZTVPDNVRE-UHFFFAOYSA-N 0 3 178.279 2.011 40 0 AEABHN F[C@H]1CC[C@H](NCc2ccccn2)C1 307363891 169080495 /nfs/dbraw/zinc/08/04/95/169080495.db2.gz HUVHWVYCPLOTGU-UWVGGRQHSA-N 0 3 194.253 2.062 40 0 AEABHN F[C@H]1CC[C@@H](NCc2ccccn2)C1 307363892 169080604 /nfs/dbraw/zinc/08/06/04/169080604.db2.gz HUVHWVYCPLOTGU-VHSXEESVSA-N 0 3 194.253 2.062 40 0 AEABHN Fc1ccc(CNC2CC2)s1 238852631 169083103 /nfs/dbraw/zinc/08/31/03/169083103.db2.gz GRGLWCSTPQMDPM-UHFFFAOYSA-N 0 3 171.240 2.139 40 0 AEABHN Fc1cccc(CN2CCCC2)c1 14193449 169086196 /nfs/dbraw/zinc/08/61/96/169086196.db2.gz PRKCBGIXZFUCEF-UHFFFAOYSA-N 0 3 179.238 2.422 40 0 AEABHN N=C(N)c1cc2ccccc2s1 2047300 169140084 /nfs/dbraw/zinc/14/00/84/169140084.db2.gz JZWDLUGQTRKBNA-UHFFFAOYSA-N 0 3 176.244 2.185 40 0 in-vivo AEABHN N=C(OC1CCCCC1)N1CCCC1 4803190 169142504 /nfs/dbraw/zinc/14/25/04/169142504.db2.gz JRENDPPRQCEILZ-UHFFFAOYSA-N 0 3 196.294 2.366 40 0 AEABHN Nc1nc2ccc3ccccc3c2[nH]1 8665378 169143942 /nfs/dbraw/zinc/14/39/42/169143942.db2.gz PZUJQFOCMARCSE-UHFFFAOYSA-N 0 3 183.214 2.129 40 0 AEABHN NCc1cc(-c2ccco2)cs1 70601150 169219453 /nfs/dbraw/zinc/21/94/53/169219453.db2.gz PACHCOQSIXFEJG-UHFFFAOYSA-N 0 3 179.244 2.467 40 0 AEABHN NCc1cc(F)c(F)c(Cl)c1 71654875 169221221 /nfs/dbraw/zinc/22/12/21/169221221.db2.gz UIPPQUMJLKNZIK-UHFFFAOYSA-N 0 3 177.581 2.077 40 0 AEABHN NCc1ccc(C2CC2)cc1F 52886500 169221508 /nfs/dbraw/zinc/22/15/08/169221508.db2.gz YQKBCTAWKRVXRV-UHFFFAOYSA-N 0 3 165.211 2.162 40 0 in-vitro AEABHN NCc1ccc(C2CC2)s1 70601119 169221574 /nfs/dbraw/zinc/22/15/74/169221574.db2.gz RFNPHDMUDADUEJ-UHFFFAOYSA-N 0 3 153.250 2.084 40 0 AEABHN NCc1ccc(-c2cccnc2)s1 12370797 169221599 /nfs/dbraw/zinc/22/15/99/169221599.db2.gz JHLIGYPHPBLDDL-UHFFFAOYSA-N 0 3 190.271 2.269 40 0 in-vitro AEABHN NCc1ccc(-c2ccncc2)s1 12370806 169222037 /nfs/dbraw/zinc/22/20/37/169222037.db2.gz STUXHGHINJTCIH-UHFFFAOYSA-N 0 3 190.271 2.269 40 0 in-vitro AEABHN NCc1cc2ccccc2nc1Cl 89261642 169222356 /nfs/dbraw/zinc/22/23/56/169222356.db2.gz USZRQTMFWBJHCM-UHFFFAOYSA-N 0 3 192.649 2.347 40 0 AEABHN NCc1ccc(-c2ccccc2)cn1 82635605 169222399 /nfs/dbraw/zinc/22/23/99/169222399.db2.gz OISXWBQAJYDNAB-UHFFFAOYSA-N 0 3 184.242 2.207 40 0 AEABHN NCc1cccc(-c2ccccc2)n1 71256088 169224644 /nfs/dbraw/zinc/22/46/44/169224644.db2.gz KNIJLYUDLSFLDZ-UHFFFAOYSA-N 0 3 184.242 2.207 40 0 AEABHN NCc1cccn1C1CCCCC1 223689996 169225598 /nfs/dbraw/zinc/22/55/98/169225598.db2.gz GGAQGYMINBCWCP-UHFFFAOYSA-N 0 3 178.279 2.452 40 0 AEABHN NCc1cccn1-c1ccc(F)cc1 82636384 169225789 /nfs/dbraw/zinc/22/57/89/169225789.db2.gz BIKLPHHTISXBJC-UHFFFAOYSA-N 0 3 190.221 2.075 40 0 AEABHN NCc1cccn1-c1ccccc1F 82636385 169226118 /nfs/dbraw/zinc/22/61/18/169226118.db2.gz AXBNHXKUSQGVJL-UHFFFAOYSA-N 0 3 190.221 2.075 40 0 AEABHN NCc1cnc(C2CCCC2)s1 40996503 169226798 /nfs/dbraw/zinc/22/67/98/169226798.db2.gz QOEJLYJCFZKRBA-UHFFFAOYSA-N 0 3 182.292 2.259 40 0 AEABHN NCc1csc(C2CCCC2)n1 40999538 169228488 /nfs/dbraw/zinc/22/84/88/169228488.db2.gz BJHZSUSVMLKZHQ-UHFFFAOYSA-N 0 3 182.292 2.259 40 0 AEABHN N[C@@H]1CCCc2c(F)ccc(F)c21 54742727 169253289 /nfs/dbraw/zinc/25/32/89/169253289.db2.gz LTINDRIQDKPRIR-SECBINFHSA-N 0 3 183.201 2.301 40 0 AEABHN N[C@@H]1CCNc2ccc(Cl)cc21 68575588 169254128 /nfs/dbraw/zinc/25/41/28/169254128.db2.gz OXOPPJOJMLUEHH-MRVPVSSYSA-N 0 3 182.654 2.155 40 0 AEABHN N[C@H]1CCCc2c(F)ccc(F)c21 54742726 169273495 /nfs/dbraw/zinc/27/34/95/169273495.db2.gz LTINDRIQDKPRIR-VIFPVBQESA-N 0 3 183.201 2.301 40 0 AEABHN N[C@H]1CCNc2ccc(Cl)cc21 68575591 169274722 /nfs/dbraw/zinc/27/47/22/169274722.db2.gz OXOPPJOJMLUEHH-QMMMGPOBSA-N 0 3 182.654 2.155 40 0 AEABHN Nc1ccnc(-c2ccsc2)c1 44118364 169299381 /nfs/dbraw/zinc/29/93/81/169299381.db2.gz CKOCPZFEVHWVHN-UHFFFAOYSA-N 0 3 176.244 2.392 40 0 AEABHN Nc1ccncc1-c1cccc(F)c1 47203679 169300673 /nfs/dbraw/zinc/30/06/73/169300673.db2.gz LTMUTXUMPPODFC-UHFFFAOYSA-N 0 3 188.205 2.470 40 0 AEABHN Nc1ccncc1-c1ccccc1F 47203678 169300767 /nfs/dbraw/zinc/30/07/67/169300767.db2.gz UEUYOLBODVTZRC-UHFFFAOYSA-N 0 3 188.205 2.470 40 0 AEABHN Nc1ccncc1-c1ccc(F)cc1 47203681 169301236 /nfs/dbraw/zinc/30/12/36/169301236.db2.gz JJHDLXCFRHNQNM-UHFFFAOYSA-N 0 3 188.205 2.470 40 0 AEABHN Nc1nc(-c2ccccc2Cl)c[nH]1 83824321 169304982 /nfs/dbraw/zinc/30/49/82/169304982.db2.gz HBEKPJHSRZRPFM-UHFFFAOYSA-N 0 3 193.637 2.312 40 0 AEABHN c1ccc(CNc2ncc[nH]2)cc1 39311332 169476209 /nfs/dbraw/zinc/47/62/09/169476209.db2.gz PTNWKQXEYUQQCU-UHFFFAOYSA-N 0 3 173.219 2.022 40 0 AEABHN COc1ccccc1[C@@H]1CCCN1C 28106622 171047787 /nfs/dbraw/zinc/04/77/87/171047787.db2.gz LGSAUUFTGRAKGB-NSHDSACASA-N 0 3 191.274 2.462 40 0 AEABHN NC1(c2c(F)cccc2Cl)CC1 33487136 171051511 /nfs/dbraw/zinc/05/15/11/171051511.db2.gz JVIOTHCGOLNUAO-UHFFFAOYSA-N 0 3 185.629 2.427 40 0 AEABHN CN1CCC[C@@H](Nc2ccccc2)C1 72227024 171066436 /nfs/dbraw/zinc/06/64/36/171066436.db2.gz DFDJXJLXXVYPKN-GFCCVEGCSA-N 0 3 190.290 2.193 40 0 AEABHN CC(C)O[C@H](CN)c1cccc(F)c1 42973810 171087126 /nfs/dbraw/zinc/08/71/26/171087126.db2.gz UGGRWQFPUDYILB-LLVKDONJSA-N 0 3 197.253 2.251 40 0 AEABHN CC(C)O[C@H](CN)c1ccccc1F 43047679 171087272 /nfs/dbraw/zinc/08/72/72/171087272.db2.gz RFKDHKFUALWOTR-LLVKDONJSA-N 0 3 197.253 2.251 40 0 AEABHN CC(C)O[C@@H](CN)c1cccc(F)c1 42973809 171087312 /nfs/dbraw/zinc/08/73/12/171087312.db2.gz UGGRWQFPUDYILB-NSHDSACASA-N 0 3 197.253 2.251 40 0 AEABHN CC(C)O[C@@H](CN)c1ccccc1F 43047677 171087335 /nfs/dbraw/zinc/08/73/35/171087335.db2.gz RFKDHKFUALWOTR-NSHDSACASA-N 0 3 197.253 2.251 40 0 AEABHN CC(C)(C)[C@@H](N)c1ccccn1 52231879 171097658 /nfs/dbraw/zinc/09/76/58/171097658.db2.gz OUHQNKPDMOMQIH-VIFPVBQESA-N 0 3 164.252 2.128 40 0 AEABHN CCCCCCNCc1cncnc1 54767116 171099299 /nfs/dbraw/zinc/09/92/99/171099299.db2.gz SEFAYUXCCKGJPV-UHFFFAOYSA-N 0 3 193.294 2.147 40 0 AEABHN Cc1ccccc1[C@@H]1CSCCN1 70588114 171106426 /nfs/dbraw/zinc/10/64/26/171106426.db2.gz ZSPKFMZGCLDYFF-NSHDSACASA-N 0 3 193.315 2.373 40 0 AEABHN NC1(c2ccccc2OC(F)F)CC1 72206793 171109814 /nfs/dbraw/zinc/10/98/14/171109814.db2.gz WHUUOXCRLYCRJQ-UHFFFAOYSA-N 0 3 199.200 2.236 40 0 AEABHN F[C@@H]1CCCC[C@H]1NC1CC1 72210145 171109921 /nfs/dbraw/zinc/10/99/21/171109921.db2.gz YETLYOJUAKFJSN-RKDXNWHRSA-N 0 3 157.232 2.019 40 0 AEABHN F[C@H]1CCCC[C@@H]1NC1CC1 72210146 171109935 /nfs/dbraw/zinc/10/99/35/171109935.db2.gz YETLYOJUAKFJSN-IUCAKERBSA-N 0 3 157.232 2.019 40 0 AEABHN CN1CCCC[C@H]1c1ccoc1 72221611 171110062 /nfs/dbraw/zinc/11/00/62/171110062.db2.gz KADSEXWRKRGPKC-JTQLQIEISA-N 0 3 165.236 2.436 40 0 AEABHN CN1CCCC[C@@H]1c1ccoc1 72221610 171110078 /nfs/dbraw/zinc/11/00/78/171110078.db2.gz KADSEXWRKRGPKC-SNVBAGLBSA-N 0 3 165.236 2.436 40 0 AEABHN CN1CCCC[C@H]1c1ccncc1 72211038 171110108 /nfs/dbraw/zinc/11/01/08/171110108.db2.gz VTPZFHKUAXRISN-NSHDSACASA-N 0 3 176.263 2.238 40 0 AEABHN CN1CCCC[C@H]1c1ccco1 72221558 171110247 /nfs/dbraw/zinc/11/02/47/171110247.db2.gz UZWITYYAJUVVFO-VIFPVBQESA-N 0 3 165.236 2.436 40 0 AEABHN F[C@@H]1CCCC[C@@H]1NC1CC1 72210147 171110256 /nfs/dbraw/zinc/11/02/56/171110256.db2.gz YETLYOJUAKFJSN-BDAKNGLRSA-N 0 3 157.232 2.019 40 0 AEABHN F[C@H]1CCCC[C@H]1NC1CC1 72210144 171110282 /nfs/dbraw/zinc/11/02/82/171110282.db2.gz YETLYOJUAKFJSN-DTWKUNHWSA-N 0 3 157.232 2.019 40 0 AEABHN CN1CCCC[C@@H]1c1ccco1 72221557 171110403 /nfs/dbraw/zinc/11/04/03/171110403.db2.gz UZWITYYAJUVVFO-SECBINFHSA-N 0 3 165.236 2.436 40 0 AEABHN NC1(c2ccco2)CCCC1 72226937 171110428 /nfs/dbraw/zinc/11/04/28/171110428.db2.gz KNFQAFZSOPKOBX-UHFFFAOYSA-N 0 3 151.209 2.008 40 0 AEABHN CN1CCCC[C@@H]1c1ccncc1 72211037 171110491 /nfs/dbraw/zinc/11/04/91/171110491.db2.gz VTPZFHKUAXRISN-LLVKDONJSA-N 0 3 176.263 2.238 40 0 AEABHN c1c[nH]c(CN2CCCCC2)c1 222860085 171134139 /nfs/dbraw/zinc/13/41/39/171134139.db2.gz HUXNOGURDDFLLU-UHFFFAOYSA-N 0 3 164.252 2.001 40 0 AEABHN ClC1(Cl)C[C@H]1CN1CCCC1 159503 171159119 /nfs/dbraw/zinc/15/91/19/171159119.db2.gz HOZDTKKBQIMQPJ-ZETCQYMHSA-N 0 3 194.105 2.276 40 0 AEABHN ClC1(Cl)C[C@@H]1CN1CCCC1 159501 171159123 /nfs/dbraw/zinc/15/91/23/171159123.db2.gz HOZDTKKBQIMQPJ-SSDOTTSWSA-N 0 3 194.105 2.276 40 0 AEABHN NC1(c2cc(F)ccc2F)CCC1 82875500 171176745 /nfs/dbraw/zinc/17/67/45/171176745.db2.gz KIIUOMSYACKKHJ-UHFFFAOYSA-N 0 3 183.201 2.303 40 0 AEABHN F[C@@H]1CC[C@@H](NCc2ccccn2)C1 307363890 171179029 /nfs/dbraw/zinc/17/90/29/171179029.db2.gz HUVHWVYCPLOTGU-NXEZZACHSA-N 0 3 194.253 2.062 40 0 AEABHN F[C@@H]1CC[C@H](NCc2ccccn2)C1 307363893 171179106 /nfs/dbraw/zinc/17/91/06/171179106.db2.gz HUVHWVYCPLOTGU-ZJUUUORDSA-N 0 3 194.253 2.062 40 0 AEABHN c1cc(CN2CCCC2)n(C2CC2)c1 225309079 171183598 /nfs/dbraw/zinc/18/35/98/171183598.db2.gz IFWGTSTWRFSGIQ-UHFFFAOYSA-N 0 3 190.290 2.419 40 0 AEABHN C[C@@H](Oc1ccccc1CN)C1CC1 256053896 344939441 /nfs/dbraw/zinc/93/94/41/344939441.db2.gz UBOFUTDDSPKSPI-SECBINFHSA-N 0 3 191.274 2.323 40 0 AEABHN c1cc([C@H]2CSCCN2)cs1 70588021 351603916 /nfs/dbraw/zinc/60/39/16/351603916.db2.gz BTNWDWRCGPFNQY-MRVPVSSYSA-N 0 3 185.317 2.126 40 0 AEABHN c1c[nH]c(CNC2CCCCCC2)n1 49714636 229143873 /nfs/dbraw/zinc/14/38/73/229143873.db2.gz JHFUWLDDRLBNFN-UHFFFAOYSA-N 0 3 193.294 2.222 40 0 AEABHN c1cc([C@H]2CCCCN2)co1 33834907 325598680 /nfs/dbraw/zinc/59/86/80/325598680.db2.gz IMVSZCDXXALGIO-SECBINFHSA-N 0 3 151.209 2.094 40 0 AEABHN Cc1ccc([C@H](C)N)c(Cl)n1 104671510 325617718 /nfs/dbraw/zinc/61/77/18/325617718.db2.gz WYMKISHZVJCBNB-LURJTMIESA-N 0 3 170.643 2.063 40 0 AEABHN Cc1ccnc(Cl)c1[C@H](C)N 225780103 325629811 /nfs/dbraw/zinc/62/98/11/325629811.db2.gz MAWKEBJGNHQICV-LURJTMIESA-N 0 3 170.643 2.063 40 0 AEABHN CN(C)Cc1cc2ccccc2[nH]1 50698 342925003 /nfs/dbraw/zinc/92/50/03/342925003.db2.gz HBBCKARIXVLLRZ-UHFFFAOYSA-N 0 3 174.247 2.230 40 0 AEABHN CN(C)Cc1cc2ccccc2o1 164339 342930337 /nfs/dbraw/zinc/93/03/37/342930337.db2.gz ICRJVJSYODYAAS-UHFFFAOYSA-N 0 3 175.231 2.494 40 0 AEABHN C[C@H]1[C@@H](C)C(=O)CCN1C(C)(C)C 1076043 342943098 /nfs/dbraw/zinc/94/30/98/342943098.db2.gz IIDIYWNNDKQFOZ-BDAKNGLRSA-N 0 3 183.295 2.084 40 0 AEABHN c1cncc(CN2CCCCC2)c1 1619765 342952615 /nfs/dbraw/zinc/95/26/15/342952615.db2.gz ZAHGBBWQTOLMRX-UHFFFAOYSA-N 0 3 176.263 2.068 40 0 AEABHN C[C@H]1Cc2ccccc2CN1C 1667096 342955688 /nfs/dbraw/zinc/95/56/88/342955688.db2.gz OSHNQAZTSFMABP-VIFPVBQESA-N 0 3 161.248 2.063 40 0 AEABHN CN(C)[C@@H]1C[C@@H]1c1ccccc1 1692746 342959276 /nfs/dbraw/zinc/95/92/76/342959276.db2.gz PDXXWTJRNAWRQW-GHMZBOCLSA-N 0 3 161.248 2.104 40 0 AEABHN CN(C)[C@@H]1C[C@H]1c1ccccc1 1692744 342959329 /nfs/dbraw/zinc/95/93/29/342959329.db2.gz PDXXWTJRNAWRQW-WDEREUQCSA-N 0 3 161.248 2.104 40 0 AEABHN CN(C)[C@H]1C[C@@H]1c1ccccc1 1692745 342959470 /nfs/dbraw/zinc/95/94/70/342959470.db2.gz PDXXWTJRNAWRQW-MNOVXSKESA-N 0 3 161.248 2.104 40 0 AEABHN CN(C)[C@H]1C[C@H]1c1ccccc1 1692743 342959487 /nfs/dbraw/zinc/95/94/87/342959487.db2.gz PDXXWTJRNAWRQW-QWRGUYRKSA-N 0 3 161.248 2.104 40 0 AEABHN Cc1cc(N)c(C)c2ccncc12 1701450 342960259 /nfs/dbraw/zinc/96/02/59/342960259.db2.gz ISYOKIKEVPRGAT-UHFFFAOYSA-N 0 3 172.231 2.434 40 0 AEABHN C[C@H]1CC(=O)[C@@H](CN(C)C)C(C)(C)C1 1717557 342961957 /nfs/dbraw/zinc/96/19/57/342961957.db2.gz UHGNQEIPKRVXHF-VHSXEESVSA-N 0 3 197.322 2.189 40 0 AEABHN C[C@H]1CC(=O)[C@H](CN(C)C)C(C)(C)C1 1717559 342962210 /nfs/dbraw/zinc/96/22/10/342962210.db2.gz UHGNQEIPKRVXHF-UWVGGRQHSA-N 0 3 197.322 2.189 40 0 AEABHN Cc1cccc(C)c1OCCN(C)C 1734048 342963153 /nfs/dbraw/zinc/96/31/53/342963153.db2.gz YGPOHTAZCCHSKG-UHFFFAOYSA-N 0 3 193.290 2.244 40 0 AEABHN Cc1ccncc1[C@@H]1CCCN1C 1765933 342964413 /nfs/dbraw/zinc/96/44/13/342964413.db2.gz COIKDFOCBSAINO-NSHDSACASA-N 0 3 176.263 2.157 40 0 AEABHN CC(C)N1Cc2ccccc2C1 1995732 342965983 /nfs/dbraw/zinc/96/59/83/342965983.db2.gz CASMFKWYZWCAOH-UHFFFAOYSA-N 0 3 161.248 2.411 40 0 AEABHN CC[C@H](CN(C)C)C(=O)c1ccco1 3954025 342986573 /nfs/dbraw/zinc/98/65/73/342986573.db2.gz UWPCGWBXYXTHIU-SECBINFHSA-N 0 3 195.262 2.050 40 0 in-vitro AEABHN Cc1ccncc1[C@H]1CCCN1C 4774060 342995261 /nfs/dbraw/zinc/99/52/61/342995261.db2.gz COIKDFOCBSAINO-LLVKDONJSA-N 0 3 176.263 2.157 40 0 AEABHN CCCCN(CCCC)C(=N)OC 4783420 342995305 /nfs/dbraw/zinc/99/53/05/342995305.db2.gz ONWQOQWYVHRDIH-UHFFFAOYSA-N 0 3 186.299 2.470 40 0 AEABHN C[C@H]1[C@H](c2ccccc2)OC(=N)N1C 4777927 342995445 /nfs/dbraw/zinc/99/54/45/342995445.db2.gz AINPTMZQNYUGDW-WCBMZHEXSA-N 0 3 190.246 2.013 40 0 AEABHN CN(C)C[C@@H]1CCCCCCC1=O 6437129 343014719 /nfs/dbraw/zinc/01/47/19/343014719.db2.gz ARYCMVUVDJSGNS-JTQLQIEISA-N 0 3 183.295 2.088 40 0 AEABHN C[C@H](CN(C)C)C(=O)c1cccs1 6491778 343015005 /nfs/dbraw/zinc/01/50/05/343015005.db2.gz BPSKXKLXZOORBQ-MRVPVSSYSA-N 0 3 197.303 2.129 40 0 AEABHN Cc1csc([C@H](N)C(C)C)n1 11631781 343023410 /nfs/dbraw/zinc/02/34/10/343023410.db2.gz HRPQUPNPOOYPHA-SSDOTTSWSA-N 0 3 170.281 2.107 40 0 AEABHN Cc1csc([C@@H](N)C(C)C)n1 11631782 343023475 /nfs/dbraw/zinc/02/34/75/343023475.db2.gz HRPQUPNPOOYPHA-ZETCQYMHSA-N 0 3 170.281 2.107 40 0 AEABHN CN(C)C/C=C\c1ccccc1 17148642 343045888 /nfs/dbraw/zinc/04/58/88/343045888.db2.gz SYUYXOYNRMMOGW-TWGQIWQCSA-N 0 3 161.248 2.261 40 0 AEABHN Cc1cc([C@@H]2CCCCCN2)on1 19120082 343051502 /nfs/dbraw/zinc/05/15/02/343051502.db2.gz RODQTVJRCZUBNX-VIFPVBQESA-N 0 3 180.251 2.188 40 0 AEABHN C[C@H]1CCc2c(CN)csc2C1 19754962 343059951 /nfs/dbraw/zinc/05/99/51/343059951.db2.gz MAMOZWJWEDPVHV-ZETCQYMHSA-N 0 3 181.304 2.332 40 0 AEABHN CC(C)N[C@@H](C)c1ccccn1 19880551 343062881 /nfs/dbraw/zinc/06/28/81/343062881.db2.gz DGWRPERORGRFLG-VIFPVBQESA-N 0 3 164.252 2.141 40 0 AEABHN CC(C)N[C@H](C)c1ccccn1 19880553 343063096 /nfs/dbraw/zinc/06/30/96/343063096.db2.gz DGWRPERORGRFLG-SECBINFHSA-N 0 3 164.252 2.141 40 0 AEABHN Cc1ccc(CNCC(C)C)o1 19882964 343063486 /nfs/dbraw/zinc/06/34/86/343063486.db2.gz MHHQESHAKWSIHJ-UHFFFAOYSA-N 0 3 167.252 2.334 40 0 AEABHN CCCNCc1nc2ccccc2[nH]1 19894618 343063618 /nfs/dbraw/zinc/06/36/18/343063618.db2.gz ZGGRFCGODVFESE-UHFFFAOYSA-N 0 3 189.262 2.063 40 0 AEABHN CCCCNCc1csc(C)n1 20252909 343070276 /nfs/dbraw/zinc/07/02/76/343070276.db2.gz AZHHQFRJUVDQFH-UHFFFAOYSA-N 0 3 184.308 2.341 40 0 AEABHN Cc1nc(CNCC(C)C)cs1 20252811 343070421 /nfs/dbraw/zinc/07/04/21/343070421.db2.gz ONLWKDHLTCLFNW-UHFFFAOYSA-N 0 3 184.308 2.197 40 0 AEABHN Cc1ccc([C@H](N)C(C)C)o1 21949412 343076062 /nfs/dbraw/zinc/07/60/62/343076062.db2.gz XPZNSCFAWCDNPR-SECBINFHSA-N 0 3 153.225 2.244 40 0 AEABHN Cc1ccc([C@@H](N)C(C)C)o1 21949414 343076102 /nfs/dbraw/zinc/07/61/02/343076102.db2.gz XPZNSCFAWCDNPR-VIFPVBQESA-N 0 3 153.225 2.244 40 0 AEABHN CN(C)c1ccnc2ccccc12 21989499 343077194 /nfs/dbraw/zinc/07/71/94/343077194.db2.gz SMNMEJQTBGWHLI-UHFFFAOYSA-N 0 3 172.231 2.301 40 0 AEABHN CCCCOc1ccccc1CN 22210493 343080923 /nfs/dbraw/zinc/08/09/23/343080923.db2.gz WCOVIZQJJBFANW-UHFFFAOYSA-N 0 3 179.263 2.324 40 0 AEABHN Cc1ccccc1-n1cccc1CN 23993749 343085288 /nfs/dbraw/zinc/08/52/88/343085288.db2.gz FSYXLMSPDWFFAP-UHFFFAOYSA-N 0 3 186.258 2.244 40 0 AEABHN Cc1ccc(-n2cccc2CN)cc1 23993743 343085532 /nfs/dbraw/zinc/08/55/32/343085532.db2.gz OGFKXIVRDSMHHV-UHFFFAOYSA-N 0 3 186.258 2.244 40 0 AEABHN C[C@](Cl)(CN)c1ccccc1 25723321 343086761 /nfs/dbraw/zinc/08/67/61/343086761.db2.gz UQPDWFWLEFOKOP-VIFPVBQESA-N 0 3 169.655 2.099 40 0 AEABHN C[C@@](Cl)(CN)c1ccccc1 25723317 343086975 /nfs/dbraw/zinc/08/69/75/343086975.db2.gz UQPDWFWLEFOKOP-SECBINFHSA-N 0 3 169.655 2.099 40 0 AEABHN CN(C)Cn1ccc2ccccc21 26522521 343089647 /nfs/dbraw/zinc/08/96/47/343089647.db2.gz YIMPWIJIKJBRDM-UHFFFAOYSA-N 0 3 174.247 2.160 40 0 AEABHN CCc1cccc2c(N)ccnc12 32099445 343097773 /nfs/dbraw/zinc/09/77/73/343097773.db2.gz GUFXJONLMHAAEL-UHFFFAOYSA-N 0 3 172.231 2.379 40 0 AEABHN Cc1ccc2c(N)ccnc2c1 32099438 343097814 /nfs/dbraw/zinc/09/78/14/343097814.db2.gz SZUXCWXZQUMIPM-UHFFFAOYSA-N 0 3 158.204 2.125 40 0 AEABHN CN(C)CCC(=O)C1CCCCC1 34153202 343111624 /nfs/dbraw/zinc/11/16/24/343111624.db2.gz YLBQUCNUZHMKDW-UHFFFAOYSA-N 0 3 183.295 2.088 40 0 AEABHN CN(C)c1ccccc1CNC1CC1 34824260 343125461 /nfs/dbraw/zinc/12/54/61/343125461.db2.gz MLCZKRPZPHZLPE-UHFFFAOYSA-N 0 3 190.290 2.005 40 0 AEABHN CCCCNCc1ccoc1 35572363 343133200 /nfs/dbraw/zinc/13/32/00/343133200.db2.gz BURNHSDLPJIFID-UHFFFAOYSA-N 0 3 153.225 2.169 40 0 AEABHN CCCCCCNCc1ccnn1C 36901237 343153860 /nfs/dbraw/zinc/15/38/60/343153860.db2.gz QHBISFCJGYQKKW-UHFFFAOYSA-N 0 3 195.310 2.090 40 0 AEABHN CC(C)(N)[C@@H](F)c1ccccc1 39245150 343207703 /nfs/dbraw/zinc/20/77/03/343207703.db2.gz ZJOHBIIGUJWISV-VIFPVBQESA-N 0 3 167.227 2.435 40 0 AEABHN CCCN1Cc2ccccc2C1 39593585 343213342 /nfs/dbraw/zinc/21/33/42/343213342.db2.gz YUSVWJSGRJUVLY-UHFFFAOYSA-N 0 3 161.248 2.412 40 0 AEABHN CC[C@@H](N)c1cccc(F)c1F 39952099 343214339 /nfs/dbraw/zinc/21/43/39/343214339.db2.gz PRKPVGCHEHVENS-MRVPVSSYSA-N 0 3 171.190 2.375 40 0 AEABHN CC[C@H](N)c1c(F)cccc1F 39952097 343214386 /nfs/dbraw/zinc/21/43/86/343214386.db2.gz VSRWGHCFBHPUAU-QMMMGPOBSA-N 0 3 171.190 2.375 40 0 AEABHN CC[C@@H](N)c1c(F)cccc1F 39952098 343214541 /nfs/dbraw/zinc/21/45/41/343214541.db2.gz VSRWGHCFBHPUAU-MRVPVSSYSA-N 0 3 171.190 2.375 40 0 AEABHN CC[C@H](N)c1cccc(F)c1F 39951952 343214566 /nfs/dbraw/zinc/21/45/66/343214566.db2.gz PRKPVGCHEHVENS-QMMMGPOBSA-N 0 3 171.190 2.375 40 0 AEABHN CC[C@H](NC)c1ccccc1F 39957475 343214818 /nfs/dbraw/zinc/21/48/18/343214818.db2.gz NGXDFLHOSGQZQP-JTQLQIEISA-N 0 3 167.227 2.496 40 0 AEABHN CN1CCC[C@H]1c1ccco1 40835745 343223269 /nfs/dbraw/zinc/22/32/69/343223269.db2.gz KMVFIIBYOFOADI-QMMMGPOBSA-N 0 3 151.209 2.046 40 0 AEABHN CCCN[C@@H](C)c1nccs1 41061292 343229621 /nfs/dbraw/zinc/22/96/21/343229621.db2.gz QZJNUSDLUALGRS-ZETCQYMHSA-N 0 3 170.281 2.204 40 0 AEABHN CC(C)N[C@H](C)c1nccs1 41061558 343230055 /nfs/dbraw/zinc/23/00/55/343230055.db2.gz CQTXTEKDIPIARJ-SSDOTTSWSA-N 0 3 170.281 2.202 40 0 AEABHN CC(C)N[C@@H](C)c1nccs1 41061557 343230216 /nfs/dbraw/zinc/23/02/16/343230216.db2.gz CQTXTEKDIPIARJ-ZETCQYMHSA-N 0 3 170.281 2.202 40 0 AEABHN CCCC[C@H](N)c1ccco1 43606941 343256442 /nfs/dbraw/zinc/25/64/42/343256442.db2.gz YCNWYDMJAQDTRK-QMMMGPOBSA-N 0 3 153.225 2.470 40 0 AEABHN Cc1ccc([C@@H](N)C2CCC2)o1 43609691 343256558 /nfs/dbraw/zinc/25/65/58/343256558.db2.gz YOBDSAAHNPIXCK-JTQLQIEISA-N 0 3 165.236 2.388 40 0 AEABHN Cc1ccc([C@H](N)C2CCC2)o1 43609687 343256607 /nfs/dbraw/zinc/25/66/07/343256607.db2.gz YOBDSAAHNPIXCK-SNVBAGLBSA-N 0 3 165.236 2.388 40 0 AEABHN CCc1ccc2c(c1)[C@H](N)[C@H](C)O2 43634792 343257128 /nfs/dbraw/zinc/25/71/28/343257128.db2.gz DFWBZXXYSWKKRG-WRWORJQWSA-N 0 3 177.247 2.030 40 0 AEABHN Cc1cc(C)c2c(c1)O[C@@H](C)[C@@H]2N 43633683 343257138 /nfs/dbraw/zinc/25/71/38/343257138.db2.gz DCKJIFQYEOPLPM-KWQFWETISA-N 0 3 177.247 2.084 40 0 AEABHN Cc1cc(C)c2c(c1)[C@H](N)[C@H](C)O2 43634916 343257187 /nfs/dbraw/zinc/25/71/87/343257187.db2.gz JGQQOUKHYKNERP-WCBMZHEXSA-N 0 3 177.247 2.084 40 0 AEABHN Cc1cc(C)c2c(c1)O[C@H](C)[C@H]2N 43633685 343257269 /nfs/dbraw/zinc/25/72/69/343257269.db2.gz DCKJIFQYEOPLPM-LDYMZIIASA-N 0 3 177.247 2.084 40 0 AEABHN Cc1ccc(C)c2c1O[C@@H](C)[C@H]2N 43634016 343257366 /nfs/dbraw/zinc/25/73/66/343257366.db2.gz ZABNABYTUKMSAU-WCBMZHEXSA-N 0 3 177.247 2.084 40 0 AEABHN Cc1cc(C)c2c(c1)[C@@H](N)[C@H](C)O2 43634917 343257389 /nfs/dbraw/zinc/25/73/89/343257389.db2.gz JGQQOUKHYKNERP-WPRPVWTQSA-N 0 3 177.247 2.084 40 0 AEABHN CCc1ccc2c(c1)[C@H](N)[C@@H](C)O2 43634798 343257415 /nfs/dbraw/zinc/25/74/15/343257415.db2.gz DFWBZXXYSWKKRG-RDDDGLTNSA-N 0 3 177.247 2.030 40 0 AEABHN CCc1ccc2c(c1)[C@@H](N)[C@H](C)O2 43634795 343257430 /nfs/dbraw/zinc/25/74/30/343257430.db2.gz DFWBZXXYSWKKRG-CPCISQLKSA-N 0 3 177.247 2.030 40 0 AEABHN Cc1cc(C)c2c(c1)O[C@@H](C)[C@H]2N 43633687 343257452 /nfs/dbraw/zinc/25/74/52/343257452.db2.gz DCKJIFQYEOPLPM-GZMMTYOYSA-N 0 3 177.247 2.084 40 0 AEABHN Cc1cc(C)c2c(c1)[C@@H](N)[C@@H](C)O2 43634920 343257465 /nfs/dbraw/zinc/25/74/65/343257465.db2.gz JGQQOUKHYKNERP-SCZZXKLOSA-N 0 3 177.247 2.084 40 0 AEABHN CCc1ccc2c(c1)[C@@H](N)[C@@H](C)O2 43634801 343257494 /nfs/dbraw/zinc/25/74/94/343257494.db2.gz DFWBZXXYSWKKRG-HQJQHLMTSA-N 0 3 177.247 2.030 40 0 AEABHN C[C@H]1Oc2ccc(Cl)cc2[C@H]1N 43633380 343257500 /nfs/dbraw/zinc/25/75/00/343257500.db2.gz NFFHNQYDYLJDRW-ANLVUFKYSA-N 0 3 183.638 2.121 40 0 AEABHN Cc1ccc(C)c2c1O[C@H](C)[C@H]2N 43641699 343257741 /nfs/dbraw/zinc/25/77/41/343257741.db2.gz ZABNABYTUKMSAU-PSASIEDQSA-N 0 3 177.247 2.084 40 0 AEABHN Cc1ccc(C)c2c1O[C@@H](C)[C@@H]2N 43641697 343257808 /nfs/dbraw/zinc/25/78/08/343257808.db2.gz ZABNABYTUKMSAU-WPRPVWTQSA-N 0 3 177.247 2.084 40 0 AEABHN CC[C@@H](N)c1cccc(Cl)n1 44138890 343261478 /nfs/dbraw/zinc/26/14/78/343261478.db2.gz QPJXPLMOYGFSIZ-ZCFIWIBFSA-N 0 3 170.643 2.145 40 0 AEABHN CC[C@H](N)c1cccc(Cl)n1 44138892 343261481 /nfs/dbraw/zinc/26/14/81/343261481.db2.gz QPJXPLMOYGFSIZ-LURJTMIESA-N 0 3 170.643 2.145 40 0 AEABHN C[C@H](NC1CCC1)c1ccccn1 44480260 343266710 /nfs/dbraw/zinc/26/67/10/343266710.db2.gz ARBNFAMITMEJOA-VIFPVBQESA-N 0 3 176.263 2.285 40 0 AEABHN Cc1cc2c(C)nccc2[nH]1 44713089 343268529 /nfs/dbraw/zinc/26/85/29/343268529.db2.gz YZPYNBYUDCDYQU-UHFFFAOYSA-N 0 3 146.193 2.180 40 0 AEABHN Cc1cc2[nH]c(C)cc2cn1 44713121 343268736 /nfs/dbraw/zinc/26/87/36/343268736.db2.gz FHXHSSKUXMFDSN-UHFFFAOYSA-N 0 3 146.193 2.180 40 0 in-vitro AEABHN Cc1nc(CNC(C)C)sc1C 45205764 343271631 /nfs/dbraw/zinc/27/16/31/343271631.db2.gz MGXKLNRMHBMTGC-UHFFFAOYSA-N 0 3 184.308 2.258 40 0 AEABHN C[C@H](NCC1CC1)c1nccs1 45205653 343271667 /nfs/dbraw/zinc/27/16/67/343271667.db2.gz AACAWYHGMQIRGL-ZETCQYMHSA-N 0 3 182.292 2.204 40 0 AEABHN Cc1cc(Cl)c2c(c1)[C@H](N)CO2 54348835 343321932 /nfs/dbraw/zinc/32/19/32/343321932.db2.gz OTWHURZHURFENE-MRVPVSSYSA-N 0 3 183.638 2.041 40 0 AEABHN Cc1cc(Cl)c2c(c1)[C@@H](N)CO2 54348830 343321943 /nfs/dbraw/zinc/32/19/43/343321943.db2.gz OTWHURZHURFENE-QMMMGPOBSA-N 0 3 183.638 2.041 40 0 AEABHN Cc1cc(Cl)c2c(c1)[C@H](N)CCO2 54348758 343322199 /nfs/dbraw/zinc/32/21/99/343322199.db2.gz YMWFYNANVKWNEW-SECBINFHSA-N 0 3 197.665 2.431 40 0 AEABHN CCCCCNCc1cncs1 54769828 343328476 /nfs/dbraw/zinc/32/84/76/343328476.db2.gz WXNPHOLOBMUVDI-UHFFFAOYSA-N 0 3 184.308 2.423 40 0 AEABHN CCC(C)(C)NCc1cncs1 54769793 343328489 /nfs/dbraw/zinc/32/84/89/343328489.db2.gz IWOCBTKFLQSCFK-UHFFFAOYSA-N 0 3 184.308 2.421 40 0 AEABHN C[C@H](N)c1ccc(F)c(F)c1F 61838346 343365009 /nfs/dbraw/zinc/36/50/09/343365009.db2.gz OFWOWFVJVVUHSM-BYPYZUCNSA-N 0 3 175.153 2.124 40 0 AEABHN Cc1ccccc1[C@H]1CSCCN1 70588115 343498693 /nfs/dbraw/zinc/49/86/93/343498693.db2.gz ZSPKFMZGCLDYFF-LLVKDONJSA-N 0 3 193.315 2.373 40 0 AEABHN NCc1cc(-c2ccoc2)cs1 70601148 343501035 /nfs/dbraw/zinc/50/10/35/343501035.db2.gz VNQQQIFWQCDSID-UHFFFAOYSA-N 0 3 179.244 2.467 40 0 AEABHN CCCNCc1ccn(CC(C)C)n1 70709011 343526475 /nfs/dbraw/zinc/52/64/75/343526475.db2.gz XIURDSGTICVYOO-UHFFFAOYSA-N 0 3 195.310 2.039 40 0 AEABHN CC(C)NCc1cnc(Cl)s1 72194608 343560543 /nfs/dbraw/zinc/56/05/43/343560543.db2.gz SMJHBQKLFJQYMR-UHFFFAOYSA-N 0 3 190.699 2.295 40 0 AEABHN Cc1cccnc1[C@H]1CCCN1C 72211118 343563291 /nfs/dbraw/zinc/56/32/91/343563291.db2.gz JJLIKMUSXYQPBX-SNVBAGLBSA-N 0 3 176.263 2.157 40 0 AEABHN Cc1ccnc([C@H]2CCCN2C)c1 72211172 343563316 /nfs/dbraw/zinc/56/33/16/343563316.db2.gz VAKMILGVOAJOQL-LLVKDONJSA-N 0 3 176.263 2.157 40 0 AEABHN Cc1cccnc1[C@@H]1CCCN1C 72211117 343563342 /nfs/dbraw/zinc/56/33/42/343563342.db2.gz JJLIKMUSXYQPBX-JTQLQIEISA-N 0 3 176.263 2.157 40 0 AEABHN Cc1cccc([C@H]2CCCN2C)n1 72211064 343563391 /nfs/dbraw/zinc/56/33/91/343563391.db2.gz CDGGTEACSKUNLG-LLVKDONJSA-N 0 3 176.263 2.157 40 0 AEABHN Cc1cccc([C@@H]2CCCCN2)n1 72211089 343563429 /nfs/dbraw/zinc/56/34/29/343563429.db2.gz ZOICOXBABKIEDV-JTQLQIEISA-N 0 3 176.263 2.205 40 0 AEABHN Cc1cccnc1[C@H]1CCCCN1 72211144 343563484 /nfs/dbraw/zinc/56/34/84/343563484.db2.gz BDLIUSYIVIULPI-SNVBAGLBSA-N 0 3 176.263 2.205 40 0 AEABHN Cc1cccc([C@@H]2CCCN2C)n1 72211063 343563567 /nfs/dbraw/zinc/56/35/67/343563567.db2.gz CDGGTEACSKUNLG-NSHDSACASA-N 0 3 176.263 2.157 40 0 AEABHN Cc1ccnc([C@@H]2CCCN2C)c1 72211171 343563633 /nfs/dbraw/zinc/56/36/33/343563633.db2.gz VAKMILGVOAJOQL-NSHDSACASA-N 0 3 176.263 2.157 40 0 AEABHN Cc1cccc([C@H]2CCCCN2)n1 72211090 343563730 /nfs/dbraw/zinc/56/37/30/343563730.db2.gz ZOICOXBABKIEDV-SNVBAGLBSA-N 0 3 176.263 2.205 40 0 AEABHN Cc1ccnc([C@H]2CCCCN2)c1 72211198 343564121 /nfs/dbraw/zinc/56/41/21/343564121.db2.gz QVBVEBHUTILERR-SNVBAGLBSA-N 0 3 176.263 2.205 40 0 AEABHN Cc1cnccc1[C@@H]1CCCN1C 72219499 343564229 /nfs/dbraw/zinc/56/42/29/343564229.db2.gz BDZMYRPRYKWNDX-NSHDSACASA-N 0 3 176.263 2.157 40 0 AEABHN CN1CCC[C@H]1c1ccc(=S)[nH]c1 72216987 343564311 /nfs/dbraw/zinc/56/43/11/343564311.db2.gz YFBDYNOXUXUTKG-VIFPVBQESA-N 0 3 194.303 2.137 40 0 AEABHN Cc1ccnc([C@@H]2CCCCN2)c1 72211197 343564338 /nfs/dbraw/zinc/56/43/38/343564338.db2.gz QVBVEBHUTILERR-JTQLQIEISA-N 0 3 176.263 2.205 40 0 AEABHN CN1CCC[C@@H]1c1ccc(=S)[nH]c1 72216986 343564392 /nfs/dbraw/zinc/56/43/92/343564392.db2.gz YFBDYNOXUXUTKG-SECBINFHSA-N 0 3 194.303 2.137 40 0 AEABHN Cc1cc([C@@H]2CCCN2C)ccn1 72219443 343564466 /nfs/dbraw/zinc/56/44/66/343564466.db2.gz PLIJBOMPTVRUQH-NSHDSACASA-N 0 3 176.263 2.157 40 0 AEABHN Cc1cnccc1[C@H]1CCCN1C 72219500 343564476 /nfs/dbraw/zinc/56/44/76/343564476.db2.gz BDZMYRPRYKWNDX-LLVKDONJSA-N 0 3 176.263 2.157 40 0 AEABHN CN1CCC[C@@H]1c1ccoc1 72221584 343565090 /nfs/dbraw/zinc/56/50/90/343565090.db2.gz KZNHANADKDUBCL-SECBINFHSA-N 0 3 151.209 2.046 40 0 AEABHN CN1CCC[C@H]1c1ccoc1 72221585 343565125 /nfs/dbraw/zinc/56/51/25/343565125.db2.gz KZNHANADKDUBCL-VIFPVBQESA-N 0 3 151.209 2.046 40 0 AEABHN CN1CCC[C@H](Nc2ccccc2)C1 72227023 343566758 /nfs/dbraw/zinc/56/67/58/343566758.db2.gz DFDJXJLXXVYPKN-LBPRGKRZSA-N 0 3 190.290 2.193 40 0 AEABHN Cc1csc(C2CCN(C)CC2)n1 72381214 343569452 /nfs/dbraw/zinc/56/94/52/343569452.db2.gz CWWPYHKCTSQHHV-UHFFFAOYSA-N 0 3 196.319 2.261 40 0 AEABHN CC(C)N1CCCC[C@H]1c1cc[nH]n1 72356967 343569495 /nfs/dbraw/zinc/56/94/95/343569495.db2.gz CGZAAWZWKCNTBD-NSHDSACASA-N 0 3 193.294 2.345 40 0 AEABHN Cc1ccc([C@H]2CCCN(C)C2)nc1 72381233 343569596 /nfs/dbraw/zinc/56/95/96/343569596.db2.gz KDZNERCGIPAJIP-NSHDSACASA-N 0 3 190.290 2.199 40 0 AEABHN Cc1ccc([C@@H]2CCCN(C)C2)nc1 72381232 343569623 /nfs/dbraw/zinc/56/96/23/343569623.db2.gz KDZNERCGIPAJIP-LLVKDONJSA-N 0 3 190.290 2.199 40 0 AEABHN CC(C)N1CCC[C@@H]1c1cnccn1 72356974 343569709 /nfs/dbraw/zinc/56/97/09/343569709.db2.gz ZQSLCXYYKADGIK-LLVKDONJSA-N 0 3 191.278 2.022 40 0 AEABHN CC(C)N1CCC[C@H]1c1cnccn1 72356975 343569844 /nfs/dbraw/zinc/56/98/44/343569844.db2.gz ZQSLCXYYKADGIK-NSHDSACASA-N 0 3 191.278 2.022 40 0 AEABHN CC(C)N1CCCC[C@@H]1c1cc[nH]n1 72356966 343569864 /nfs/dbraw/zinc/56/98/64/343569864.db2.gz CGZAAWZWKCNTBD-LLVKDONJSA-N 0 3 193.294 2.345 40 0 AEABHN Cc1cccc([C@@H](N)C(C)C)n1 74340029 343572177 /nfs/dbraw/zinc/57/21/77/343572177.db2.gz MIFDVGNMGSYTRA-JTQLQIEISA-N 0 3 164.252 2.046 40 0 AEABHN Cc1cccc([C@H](N)C(C)C)n1 74340026 343572357 /nfs/dbraw/zinc/57/23/57/343572357.db2.gz MIFDVGNMGSYTRA-SNVBAGLBSA-N 0 3 164.252 2.046 40 0 AEABHN CC(C)c1nc2c(s1)[C@H](C)NCC2 75397540 343576537 /nfs/dbraw/zinc/57/65/37/343576537.db2.gz LYUIEVRHMQYKKN-ZETCQYMHSA-N 0 3 196.319 2.473 40 0 AEABHN CC(C)c1nc2c(s1)[C@@H](C)NCC2 75397539 343576570 /nfs/dbraw/zinc/57/65/70/343576570.db2.gz LYUIEVRHMQYKKN-SSDOTTSWSA-N 0 3 196.319 2.473 40 0 AEABHN Cc1ccc(F)c(C(=N)N)c1Cl 75847646 343578948 /nfs/dbraw/zinc/57/89/48/343578948.db2.gz ATCPDIVFSKZVDH-UHFFFAOYSA-N 0 3 186.617 2.072 40 0 AEABHN CCc1ccc(CN)n1C(C)C 78405659 343582789 /nfs/dbraw/zinc/58/27/89/343582789.db2.gz PQUIYDDISNKDAM-UHFFFAOYSA-N 0 3 166.268 2.090 40 0 AEABHN CCCCn1c(C)ccc1CN 78405646 343582850 /nfs/dbraw/zinc/58/28/50/343582850.db2.gz UJPAMMKMERTPCX-UHFFFAOYSA-N 0 3 166.268 2.055 40 0 AEABHN Cc1cc(CN)c(Cl)cc1F 79387434 343586994 /nfs/dbraw/zinc/58/69/94/343586994.db2.gz CYWJZHFCUIDVCU-UHFFFAOYSA-N 0 3 173.618 2.246 40 0 AEABHN CC(C)[C@@H]1C[C@@H](N)c2ccccc2O1 82389501 343599906 /nfs/dbraw/zinc/59/99/06/343599906.db2.gz QQKDXQOPZWWMNG-PWSUYJOCSA-N 0 3 191.274 2.494 40 0 AEABHN CC(C)[C@@H]1C[C@H](N)c2ccccc2O1 82389499 343600260 /nfs/dbraw/zinc/60/02/60/343600260.db2.gz QQKDXQOPZWWMNG-JQWIXIFHSA-N 0 3 191.274 2.494 40 0 AEABHN CC(C)[C@H]1C[C@H](N)c2ccccc2O1 82389500 343600323 /nfs/dbraw/zinc/60/03/23/343600323.db2.gz QQKDXQOPZWWMNG-CMPLNLGQSA-N 0 3 191.274 2.494 40 0 AEABHN Cc1cccc([C@@H](N)CC(C)C)n1 82451521 343604182 /nfs/dbraw/zinc/60/41/82/343604182.db2.gz PUMDKADDMHGLSU-JTQLQIEISA-N 0 3 178.279 2.436 40 0 AEABHN Cc1cccc([C@H](N)CC(C)C)n1 82451519 343604348 /nfs/dbraw/zinc/60/43/48/343604348.db2.gz PUMDKADDMHGLSU-SNVBAGLBSA-N 0 3 178.279 2.436 40 0 AEABHN Cc1nc2ccccc2c(C)c1CN 82635909 343608573 /nfs/dbraw/zinc/60/85/73/343608573.db2.gz GIJKTWWZGPGROY-UHFFFAOYSA-N 0 3 186.258 2.310 40 0 AEABHN CCCCNCc1ccn(C(C)C)n1 82866354 343614714 /nfs/dbraw/zinc/61/47/14/343614714.db2.gz YTIDVAJJSGLUQB-UHFFFAOYSA-N 0 3 195.310 2.354 40 0 AEABHN C[C@H](N)c1ccc(Cl)nc1Cl 83591883 343621604 /nfs/dbraw/zinc/62/16/04/343621604.db2.gz TZTTUKHATVHCRK-BYPYZUCNSA-N 0 3 191.061 2.408 40 0 AEABHN CCc1cc2[nH]ccc2cn1 89220833 343673921 /nfs/dbraw/zinc/67/39/21/343673921.db2.gz DXIJDIBXPZUHFV-UHFFFAOYSA-N 0 3 146.193 2.125 40 0 AEABHN C[C@H](NC1CC1)c1ccccc1N 95097482 343681893 /nfs/dbraw/zinc/68/18/93/343681893.db2.gz UCALTHHEKBFXIQ-QMMMGPOBSA-N 0 3 176.263 2.082 40 0 AEABHN CCc1cccc(C(=O)[C@H](C)NC)c1 95215377 343682480 /nfs/dbraw/zinc/68/24/80/343682480.db2.gz XKZMMQQSZJUMDL-VIFPVBQESA-N 0 3 191.274 2.040 40 0 in-vitro AEABHN CCc1cccc(C(=O)[C@@H](C)NC)c1 95215376 343682708 /nfs/dbraw/zinc/68/27/08/343682708.db2.gz XKZMMQQSZJUMDL-SECBINFHSA-N 0 3 191.274 2.040 40 0 in-vitro AEABHN CC[C@@H](NC)C(=O)c1cccc(C)c1 95705058 343685435 /nfs/dbraw/zinc/68/54/35/343685435.db2.gz XTCTXCSGKAZSKT-LLVKDONJSA-N 0 3 191.274 2.176 40 0 in-vitro AEABHN CC[C@H](NC)C(=O)c1cccc(C)c1 95705057 343685581 /nfs/dbraw/zinc/68/55/81/343685581.db2.gz XTCTXCSGKAZSKT-NSHDSACASA-N 0 3 191.274 2.176 40 0 in-vitro AEABHN Cc1ccc([C@@H]2CCCN2C)nc1 95935365 343691616 /nfs/dbraw/zinc/69/16/16/343691616.db2.gz HHULDGOGAKFHFK-NSHDSACASA-N 0 3 176.263 2.157 40 0 AEABHN Cc1ccc([C@H]2CCCN2C)nc1 95935366 343691796 /nfs/dbraw/zinc/69/17/96/343691796.db2.gz HHULDGOGAKFHFK-LLVKDONJSA-N 0 3 176.263 2.157 40 0 AEABHN CCCCCNCc1ccnn1CC 96033641 343694017 /nfs/dbraw/zinc/69/40/17/343694017.db2.gz COUKZRCGGUOQHI-UHFFFAOYSA-N 0 3 195.310 2.183 40 0 AEABHN CCCCCCn1ccc([C@H](C)N)n1 96524125 343698322 /nfs/dbraw/zinc/69/83/22/343698322.db2.gz NEBILLLBLXTIHK-JTQLQIEISA-N 0 3 195.310 2.483 40 0 AEABHN CCCCCn1ccc([C@H](C)N)n1 96524123 343698384 /nfs/dbraw/zinc/69/83/84/343698384.db2.gz ACGODHFYPJUNHP-VIFPVBQESA-N 0 3 181.283 2.093 40 0 AEABHN CCCCCCn1ccc([C@@H](C)N)n1 96524124 343698556 /nfs/dbraw/zinc/69/85/56/343698556.db2.gz NEBILLLBLXTIHK-SNVBAGLBSA-N 0 3 195.310 2.483 40 0 AEABHN c1c[nH]c(C2=NCCCCC2)c1 104068861 343728525 /nfs/dbraw/zinc/72/85/25/343728525.db2.gz ATKBQRJESMHJRN-UHFFFAOYSA-N 0 3 162.236 2.378 40 0 AEABHN CCCCCCNCc1ccn(C)n1 112337640 343754657 /nfs/dbraw/zinc/75/46/57/343754657.db2.gz HSJQRKOFBXQVAS-UHFFFAOYSA-N 0 3 195.310 2.090 40 0 AEABHN CCCCN1C=CC(C(=N)N=O)=CC1 136255366 343978678 /nfs/dbraw/zinc/97/86/78/343978678.db2.gz UHSIYPRQFIJDKG-UHFFFAOYSA-N 0 3 193.250 2.066 40 0 AEABHN C[C@H](N)c1cc2ccccc2cn1 142784344 344014936 /nfs/dbraw/zinc/01/49/36/344014936.db2.gz YJPCQCPOMLCUBJ-QMMMGPOBSA-N 0 3 172.231 2.255 40 0 AEABHN CCCCNCc1ccnn1CCC 164826813 344253118 /nfs/dbraw/zinc/25/31/18/344253118.db2.gz SQGBUYXHBOPDQI-UHFFFAOYSA-N 0 3 195.310 2.183 40 0 AEABHN NCc1cc(Cl)c2ccccc2n1 167654118 344310497 /nfs/dbraw/zinc/31/04/97/344310497.db2.gz BZIZWZLHUHQSKX-UHFFFAOYSA-N 0 3 192.649 2.347 40 0 AEABHN CCCCCC(=O)[C@H]1CCCCN1 167700660 344312180 /nfs/dbraw/zinc/31/21/80/344312180.db2.gz OFAIQLAVFJWYQT-SNVBAGLBSA-N 0 3 183.295 2.278 40 0 AEABHN CCCCCC(=O)[C@@H]1CCCCN1 167700550 344312266 /nfs/dbraw/zinc/31/22/66/344312266.db2.gz OFAIQLAVFJWYQT-JTQLQIEISA-N 0 3 183.295 2.278 40 0 AEABHN Cc1nc(N)c2ccccc2c1C 201586349 344365651 /nfs/dbraw/zinc/36/56/51/344365651.db2.gz PQEMODPCGNCSBJ-UHFFFAOYSA-N 0 3 172.231 2.434 40 0 AEABHN Cc1nc2c(s1)[C@H](C(C)C)NCC2 218330991 344411430 /nfs/dbraw/zinc/41/14/30/344411430.db2.gz VFUSVSOLQVBLRK-VIFPVBQESA-N 0 3 196.319 2.294 40 0 AEABHN Cc1nc2c(s1)[C@@H](C(C)C)NCC2 218331062 344411447 /nfs/dbraw/zinc/41/14/47/344411447.db2.gz VFUSVSOLQVBLRK-SECBINFHSA-N 0 3 196.319 2.294 40 0 AEABHN CCc1nc2c(s1)[C@@H](CC)NCC2 218331402 344411513 /nfs/dbraw/zinc/41/15/13/344411513.db2.gz NDZVYAFNLBEYHH-SSDOTTSWSA-N 0 3 196.319 2.302 40 0 AEABHN CCc1nc2c(s1)[C@H](CC)NCC2 218331315 344411560 /nfs/dbraw/zinc/41/15/60/344411560.db2.gz NDZVYAFNLBEYHH-ZETCQYMHSA-N 0 3 196.319 2.302 40 0 AEABHN CC[C@H]1NCCc2nc(C)sc21 218330895 344411596 /nfs/dbraw/zinc/41/15/96/344411596.db2.gz JRIAXZGVBBHEFU-SSDOTTSWSA-N 0 3 182.292 2.048 40 0 AEABHN CCCC1=NCCc2[nH]ccc21 223707083 344461891 /nfs/dbraw/zinc/46/18/91/344461891.db2.gz FCYHVYNXJNPLCB-UHFFFAOYSA-N 0 3 162.236 2.160 40 0 AEABHN CCC1=N[C@H](C)Cc2[nH]ccc21 223707577 344462027 /nfs/dbraw/zinc/46/20/27/344462027.db2.gz IODJNSKGBFQLHG-SSDOTTSWSA-N 0 3 162.236 2.158 40 0 AEABHN CCC1=N[C@@H](C)Cc2[nH]ccc21 223707518 344462179 /nfs/dbraw/zinc/46/21/79/344462179.db2.gz IODJNSKGBFQLHG-ZETCQYMHSA-N 0 3 162.236 2.158 40 0 AEABHN CC(C)N1Cc2cc[nH]c2C[C@@H]1C 223712425 344462246 /nfs/dbraw/zinc/46/22/46/344462246.db2.gz OLMZGJYIUQESRP-VIFPVBQESA-N 0 3 178.279 2.170 40 0 AEABHN CCCN1Cc2cc[nH]c2C[C@@H]1C 223712027 344462371 /nfs/dbraw/zinc/46/23/71/344462371.db2.gz DTPVFSSPKAZWFZ-VIFPVBQESA-N 0 3 178.279 2.171 40 0 AEABHN CC[C@@H]1Cc2[nH]ccc2CN1CC 223714824 344462383 /nfs/dbraw/zinc/46/23/83/344462383.db2.gz FXEBLHLQHNGXKX-SNVBAGLBSA-N 0 3 178.279 2.171 40 0 AEABHN CC[C@@H]1c2cc[nH]c2CCN1CC 223709953 344462578 /nfs/dbraw/zinc/46/25/78/344462578.db2.gz MHTLHGLURXGOCY-LLVKDONJSA-N 0 3 178.279 2.344 40 0 AEABHN CC[C@H]1Cc2[nH]ccc2[C@@H](C)N1C 223714297 344462588 /nfs/dbraw/zinc/46/25/88/344462588.db2.gz DBBXAJQGKRYZON-BDAKNGLRSA-N 0 3 178.279 2.342 40 0 AEABHN CC[C@@H]1Cc2[nH]ccc2[C@@H](C)N1C 223714230 344462611 /nfs/dbraw/zinc/46/26/11/344462611.db2.gz DBBXAJQGKRYZON-RKDXNWHRSA-N 0 3 178.279 2.342 40 0 AEABHN CC[C@H]1c2cc[nH]c2CCN1CC 223710002 344462640 /nfs/dbraw/zinc/46/26/40/344462640.db2.gz MHTLHGLURXGOCY-NSHDSACASA-N 0 3 178.279 2.344 40 0 AEABHN CC[C@H]1c2cc[nH]c2C[C@@H](C)N1C 223711101 344462651 /nfs/dbraw/zinc/46/26/51/344462651.db2.gz IWJVUZPUZFFRDB-KCJUWKMLSA-N 0 3 178.279 2.342 40 0 AEABHN CC[C@@H]1c2cc[nH]c2C[C@@H](C)N1C 223711043 344462676 /nfs/dbraw/zinc/46/26/76/344462676.db2.gz IWJVUZPUZFFRDB-LDYMZIIASA-N 0 3 178.279 2.342 40 0 AEABHN CC[C@H]1Cc2[nH]ccc2CN1CC 223714888 344462708 /nfs/dbraw/zinc/46/27/08/344462708.db2.gz FXEBLHLQHNGXKX-JTQLQIEISA-N 0 3 178.279 2.171 40 0 AEABHN CCCN1CCc2[nH]ccc2[C@@H]1C 223710387 344462789 /nfs/dbraw/zinc/46/27/89/344462789.db2.gz AXQNHABAKVDLJB-VIFPVBQESA-N 0 3 178.279 2.344 40 0 AEABHN CCn1cccc1CN1CCCC1 225308988 344479916 /nfs/dbraw/zinc/47/99/16/344479916.db2.gz GIHBOYQTPGSLCM-UHFFFAOYSA-N 0 3 178.279 2.104 40 0 AEABHN CCCCn1cccc1CN(C)C 225308349 344480115 /nfs/dbraw/zinc/48/01/15/344480115.db2.gz JBQRALFECXTWNO-UHFFFAOYSA-N 0 3 180.295 2.350 40 0 AEABHN Cc1cc(C)c([C@@H](C)N)c(Cl)n1 225741867 344485078 /nfs/dbraw/zinc/48/50/78/344485078.db2.gz MPVYILZPLOTYFI-SSDOTTSWSA-N 0 3 184.670 2.372 40 0 AEABHN Cc1cc(C)c([C@H](C)N)c(Cl)n1 225741888 344485317 /nfs/dbraw/zinc/48/53/17/344485317.db2.gz MPVYILZPLOTYFI-ZETCQYMHSA-N 0 3 184.670 2.372 40 0 AEABHN CCn1c(CN)ccc1CC(C)C 226020263 344490231 /nfs/dbraw/zinc/49/02/31/344490231.db2.gz LOCSUBVZSZEEAY-UHFFFAOYSA-N 0 3 180.295 2.165 40 0 AEABHN CCn1cccc1CN1CCCCC1 226033219 344490931 /nfs/dbraw/zinc/49/09/31/344490931.db2.gz MKNRZAMNBFLGNI-UHFFFAOYSA-N 0 3 192.306 2.494 40 0 AEABHN CCn1c(C)cc(CN(C)C)c1C 226033128 344491043 /nfs/dbraw/zinc/49/10/43/344491043.db2.gz BOSDQRKNNVMTRT-UHFFFAOYSA-N 0 3 180.295 2.186 40 0 AEABHN CCN[C@H](C)C(=O)c1ccccc1C 230556123 344637184 /nfs/dbraw/zinc/63/71/84/344637184.db2.gz DGQUHAZEXMTKBQ-SNVBAGLBSA-N 0 3 191.274 2.176 40 0 in-vitro AEABHN CCN[C@@H](C)C(=O)c1ccccc1C 230556094 344637222 /nfs/dbraw/zinc/63/72/22/344637222.db2.gz DGQUHAZEXMTKBQ-JTQLQIEISA-N 0 3 191.274 2.176 40 0 in-vitro AEABHN CCc1ccccc1C(=O)[C@H](C)NC 230605742 344637447 /nfs/dbraw/zinc/63/74/47/344637447.db2.gz FHQMNXWCKXZQEW-VIFPVBQESA-N 0 3 191.274 2.040 40 0 in-vitro AEABHN CCc1ccccc1C(=O)[C@@H](C)NC 230605726 344637563 /nfs/dbraw/zinc/63/75/63/344637563.db2.gz FHQMNXWCKXZQEW-SECBINFHSA-N 0 3 191.274 2.040 40 0 in-vitro AEABHN CCCCNCc1ccn(CCC)n1 256049616 344937040 /nfs/dbraw/zinc/93/70/40/344937040.db2.gz AQXHCIPHDYIJQQ-UHFFFAOYSA-N 0 3 195.310 2.183 40 0 AEABHN CCCNCc1cc(C(C)C)nn1C 256050066 344937119 /nfs/dbraw/zinc/93/71/19/344937119.db2.gz CMTMJFCNFZTGAW-UHFFFAOYSA-N 0 3 195.310 2.043 40 0 AEABHN CCCNCc1cc(C)nn1CCC 256050934 344937505 /nfs/dbraw/zinc/93/75/05/344937505.db2.gz HBJGJGLJYWGEFN-UHFFFAOYSA-N 0 3 195.310 2.101 40 0 AEABHN CCCNCc1ccnn1[C@@H](C)CC 256050940 344938100 /nfs/dbraw/zinc/93/81/00/344938100.db2.gz HCYMCAYOVNEBQV-JTQLQIEISA-N 0 3 195.310 2.354 40 0 AEABHN CCCNCc1ccnn1[C@H](C)CC 256050941 344938125 /nfs/dbraw/zinc/93/81/25/344938125.db2.gz HCYMCAYOVNEBQV-SNVBAGLBSA-N 0 3 195.310 2.354 40 0 AEABHN C[C@H](Oc1ccccc1CN)C1CC1 256053897 344939678 /nfs/dbraw/zinc/93/96/78/344939678.db2.gz UBOFUTDDSPKSPI-VIFPVBQESA-N 0 3 191.274 2.323 40 0 AEABHN CCCCCNCc1ccn(CC)n1 256054337 344940054 /nfs/dbraw/zinc/94/00/54/344940054.db2.gz VXXPPRRFUWKDPM-UHFFFAOYSA-N 0 3 195.310 2.183 40 0 AEABHN CCn1ccc(CNCCC(C)C)n1 256054276 344940184 /nfs/dbraw/zinc/94/01/84/344940184.db2.gz VRHIHZIAQVZBLF-UHFFFAOYSA-N 0 3 195.310 2.039 40 0 AEABHN c1cc2c3c(ccnc3c1)NCC2 966685 351283495 /nfs/dbraw/zinc/28/34/95/351283495.db2.gz JLUMZVYJLVHBFC-UHFFFAOYSA-N 0 3 170.215 2.203 40 0 AEABHN c1ccc(CNCc2ccc[nH]2)cc1 1679613 351293738 /nfs/dbraw/zinc/29/37/38/351293738.db2.gz YOGRUDYQEJQNLR-UHFFFAOYSA-N 0 3 186.258 2.305 40 0 in-vivo AEABHN C[C@@H]1CC(=O)[C@H](CN(C)C)C(C)(C)C1 1717560 351297570 /nfs/dbraw/zinc/29/75/70/351297570.db2.gz UHGNQEIPKRVXHF-ZJUUUORDSA-N 0 3 197.322 2.189 40 0 AEABHN C[C@@H]1CC(=O)[C@@H](CN(C)C)C(C)(C)C1 1717558 351297656 /nfs/dbraw/zinc/29/76/56/351297656.db2.gz UHGNQEIPKRVXHF-NXEZZACHSA-N 0 3 197.322 2.189 40 0 AEABHN c1cc([C@@H]2CCCCN2)co1 2577415 351312869 /nfs/dbraw/zinc/31/28/69/351312869.db2.gz IMVSZCDXXALGIO-VIFPVBQESA-N 0 3 151.209 2.094 40 0 AEABHN C[C@@H]1Cc2ccccc2CN1C 4777741 351333094 /nfs/dbraw/zinc/33/30/94/351333094.db2.gz OSHNQAZTSFMABP-SECBINFHSA-N 0 3 161.248 2.063 40 0 AEABHN C[C@@H]1[C@H](c2ccccc2)OC(=N)N1C 4777926 351333198 /nfs/dbraw/zinc/33/31/98/351333198.db2.gz AINPTMZQNYUGDW-PSASIEDQSA-N 0 3 190.246 2.013 40 0 AEABHN C[C@@H]1CCCCN1Cc1cccnc1 4926308 351335880 /nfs/dbraw/zinc/33/58/80/351335880.db2.gz BWJRILXWXJBZGL-LLVKDONJSA-N 0 3 190.290 2.456 40 0 AEABHN c1ccc2c(c1)[C@@H]1CC[C@H]2N1 6117472 351350035 /nfs/dbraw/zinc/35/00/35/351350035.db2.gz SYZUAZULBPRFAP-AOOOYVTPSA-N 0 3 145.205 2.166 40 0 AEABHN Fc1ccc(CN2CCCC2)cc1 14193448 351372730 /nfs/dbraw/zinc/37/27/30/351372730.db2.gz HRRFDYCXYAHGQN-UHFFFAOYSA-N 0 3 179.238 2.422 40 0 AEABHN CCCCCNCc1ccccn1 6859310 351354225 /nfs/dbraw/zinc/35/42/25/351354225.db2.gz CIWVNJSXVJQTKQ-UHFFFAOYSA-N 0 3 178.279 2.361 40 0 AEABHN CCOc1ccc(Cl)cc1CN 11863869 351361129 /nfs/dbraw/zinc/36/11/29/351361129.db2.gz GTFQCGWKJVCSOM-UHFFFAOYSA-N 0 3 185.654 2.197 40 0 AEABHN C[C@@H]1CCc2c(CN)csc2C1 19754960 351394603 /nfs/dbraw/zinc/39/46/03/351394603.db2.gz MAMOZWJWEDPVHV-SSDOTTSWSA-N 0 3 181.304 2.332 40 0 AEABHN CCOc1ccccc1[C@H](C)NC 21965315 351409228 /nfs/dbraw/zinc/40/92/28/351409228.db2.gz KBLKFEOMDOIWOH-VIFPVBQESA-N 0 3 179.263 2.366 40 0 AEABHN CCOc1ccccc1[C@@H](C)NC 21965310 351409288 /nfs/dbraw/zinc/40/92/88/351409288.db2.gz KBLKFEOMDOIWOH-SECBINFHSA-N 0 3 179.263 2.366 40 0 AEABHN C[C@@H]1Cc2ccccc2C=N1 21987307 351410139 /nfs/dbraw/zinc/41/01/39/351410139.db2.gz JATHXJMZMGXQFU-MRVPVSSYSA-N 0 3 145.205 2.050 40 0 AEABHN C[C@@H]1NC[C@@H](C)O[C@H]1c1ccccc1 36986420 351462209 /nfs/dbraw/zinc/46/22/09/351462209.db2.gz FZEIVUHEODGHML-JFGNBEQYSA-N 0 3 191.274 2.125 40 0 in-vitro AEABHN C[C@@H]1CN[C@H](C)[C@H](c2ccccc2)O1 36986418 351462321 /nfs/dbraw/zinc/46/23/21/351462321.db2.gz FZEIVUHEODGHML-CKYFFXLPSA-N 0 3 191.274 2.125 40 0 in-vitro AEABHN CCO[C@H](CN)c1cccc(Cl)c1 43017131 351526514 /nfs/dbraw/zinc/52/65/14/351526514.db2.gz JINYMKYCURHOHL-SNVBAGLBSA-N 0 3 199.681 2.376 40 0 AEABHN CCO[C@H](CN)c1ccccc1Cl 43053548 351526573 /nfs/dbraw/zinc/52/65/73/351526573.db2.gz AGLPGTKYTBAJOZ-SNVBAGLBSA-N 0 3 199.681 2.376 40 0 AEABHN CCO[C@@H](CN)c1ccccc1Cl 43053546 351526863 /nfs/dbraw/zinc/52/68/63/351526863.db2.gz AGLPGTKYTBAJOZ-JTQLQIEISA-N 0 3 199.681 2.376 40 0 AEABHN c1ccc2c(CNC3CC3)nccc2c1 43512605 351529941 /nfs/dbraw/zinc/52/99/41/351529941.db2.gz AZSFWYDHXVOVMC-UHFFFAOYSA-N 0 3 198.269 2.487 40 0 AEABHN C[C@@H]1Oc2ccc(Cl)cc2[C@@H]1N 43633389 351531834 /nfs/dbraw/zinc/53/18/34/351531834.db2.gz NFFHNQYDYLJDRW-SSDLBLMSSA-N 0 3 183.638 2.121 40 0 AEABHN C[C@@H]1Oc2ccc(Cl)cc2[C@H]1N 43633383 351531981 /nfs/dbraw/zinc/53/19/81/351531981.db2.gz NFFHNQYDYLJDRW-CDUCUWFYSA-N 0 3 183.638 2.121 40 0 AEABHN CC(C)C[C@H](N)c1ccco1 43607222 351532174 /nfs/dbraw/zinc/53/21/74/351532174.db2.gz WKIHQEHSPNGNAF-QMMMGPOBSA-N 0 3 153.225 2.326 40 0 AEABHN CC(C)C[C@@H](N)c1ccco1 43607225 351532396 /nfs/dbraw/zinc/53/23/96/351532396.db2.gz WKIHQEHSPNGNAF-MRVPVSSYSA-N 0 3 153.225 2.326 40 0 AEABHN C[C@@H]1CCCC[C@@H]1NCc1ncc[nH]1 49714569 351548477 /nfs/dbraw/zinc/54/84/77/351548477.db2.gz WYTUVXIWLQTTAX-ZJUUUORDSA-N 0 3 193.294 2.078 40 0 AEABHN C[C@H]1CCCC[C@H]1NCc1ncc[nH]1 49714572 351548973 /nfs/dbraw/zinc/54/89/73/351548973.db2.gz WYTUVXIWLQTTAX-VHSXEESVSA-N 0 3 193.294 2.078 40 0 AEABHN C[C@@H]1CCCC[C@H]1NCc1ncc[nH]1 49714571 351549129 /nfs/dbraw/zinc/54/91/29/351549129.db2.gz WYTUVXIWLQTTAX-NXEZZACHSA-N 0 3 193.294 2.078 40 0 AEABHN CC(C)C1CCC2(CC1)CNCCO2 50503433 351554548 /nfs/dbraw/zinc/55/45/48/351554548.db2.gz UGBJUBAUZNPVFS-UHFFFAOYSA-N 0 3 197.322 2.191 40 0 AEABHN c1ncc(CNC2CCCC2)s1 54769800 351574688 /nfs/dbraw/zinc/57/46/88/351574688.db2.gz YSAOXKMHLHLENR-UHFFFAOYSA-N 0 3 182.292 2.175 40 0 AEABHN CC[C@@H](C)NCc1cncs1 54769797 351574754 /nfs/dbraw/zinc/57/47/54/351574754.db2.gz JRZLBCDTYVMAMZ-SSDOTTSWSA-N 0 3 170.281 2.031 40 0 AEABHN CC(C)CCNCc1cncs1 54769938 351575133 /nfs/dbraw/zinc/57/51/33/351575133.db2.gz VIIXUSRGJOMGLE-UHFFFAOYSA-N 0 3 184.308 2.279 40 0 AEABHN CC(C)(N)c1c(F)cccc1F 69758928 351598381 /nfs/dbraw/zinc/59/83/81/351598381.db2.gz IEAISUOMWHQOAC-UHFFFAOYSA-N 0 3 171.190 2.159 40 0 AEABHN c1cc([C@@H]2CSCCN2)cs1 70588020 351603876 /nfs/dbraw/zinc/60/38/76/351603876.db2.gz BTNWDWRCGPFNQY-QMMMGPOBSA-N 0 3 185.317 2.126 40 0 AEABHN CCOc1ccc(C)cc1CNC 70954498 351608283 /nfs/dbraw/zinc/60/82/83/351608283.db2.gz PYLVMCNQOUNCJG-UHFFFAOYSA-N 0 3 179.263 2.113 40 0 AEABHN CC(C)CNc1ccc(F)cc1CN 71507382 351612926 /nfs/dbraw/zinc/61/29/26/351612926.db2.gz VHDUICFCZIIMBO-UHFFFAOYSA-N 0 3 196.269 2.352 40 0 AEABHN CC(C)CNCc1ccn(C(C)C)n1 80095146 351631072 /nfs/dbraw/zinc/63/10/72/351631072.db2.gz HZCYJWCDWYJNDN-UHFFFAOYSA-N 0 3 195.310 2.210 40 0 AEABHN CCNCc1ccccc1OCCF 87774242 351660791 /nfs/dbraw/zinc/66/07/91/351660791.db2.gz JAJHRONVLQMIQJ-UHFFFAOYSA-N 0 3 197.253 2.144 40 0 AEABHN CCOc1c(CNC)ccc(C)c1C 95094894 351669074 /nfs/dbraw/zinc/66/90/74/351669074.db2.gz PWJYGUYLPANAIH-UHFFFAOYSA-N 0 3 193.290 2.422 40 0 AEABHN CCOc1c(C)cccc1CNC 95094829 351669353 /nfs/dbraw/zinc/66/93/53/351669353.db2.gz FYDJPXKKPFASBR-UHFFFAOYSA-N 0 3 179.263 2.113 40 0 AEABHN CCOc1cc(C)cc(C)c1CN 96526186 351682311 /nfs/dbraw/zinc/68/23/11/351682311.db2.gz UINJACHZCVFZLG-UHFFFAOYSA-N 0 3 179.263 2.161 40 0 AEABHN CN/C(C)=C(/NC)c1ccc(C)cc1 103583392 351708046 /nfs/dbraw/zinc/70/80/46/351708046.db2.gz LJRUANCIUVSDPC-ZRDIBKRKSA-N 0 3 190.290 2.122 40 0 in-vitro AEABHN Cc1ccc([C@@H](C)N)c(Cl)n1 104507736 351713800 /nfs/dbraw/zinc/71/38/00/351713800.db2.gz WYMKISHZVJCBNB-ZCFIWIBFSA-N 0 3 170.643 2.063 40 0 AEABHN CC(C)n1cc([C@H]2CCCCN2)cn1 107182411 351719113 /nfs/dbraw/zinc/71/91/13/351719113.db2.gz NZYSNZMSNVADLS-LLVKDONJSA-N 0 3 193.294 2.279 40 0 AEABHN CC(C)n1cc([C@@H]2CCCCN2)cn1 107182409 351719210 /nfs/dbraw/zinc/71/92/10/351719210.db2.gz NZYSNZMSNVADLS-NSHDSACASA-N 0 3 193.294 2.279 40 0 AEABHN C[C@@H]1NC[C@@H](C)O[C@@H]1c1ccccc1 216006467 351787076 /nfs/dbraw/zinc/78/70/76/351787076.db2.gz FZEIVUHEODGHML-SCVCMEIPSA-N 0 3 191.274 2.125 40 0 in-vitro AEABHN C[C@@H]1CN[C@H](C)[C@@H](c2ccccc2)O1 216006552 351787301 /nfs/dbraw/zinc/78/73/01/351787301.db2.gz FZEIVUHEODGHML-FOGDFJRCSA-N 0 3 191.274 2.125 40 0 in-vitro AEABHN CC(C)C1=NCCc2[nH]ccc21 223707177 351795726 /nfs/dbraw/zinc/79/57/26/351795726.db2.gz LWIZLIDOFBVYHS-UHFFFAOYSA-N 0 3 162.236 2.016 40 0 AEABHN Cc1ccnc(Cl)c1[C@@H](C)N 225780086 351799441 /nfs/dbraw/zinc/79/94/41/351799441.db2.gz MAWKEBJGNHQICV-ZCFIWIBFSA-N 0 3 170.643 2.063 40 0 AEABHN C[C@H](N)c1ccc(C2CC2)o1 242463844 351827638 /nfs/dbraw/zinc/82/76/38/351827638.db2.gz DOJWNPZXCPQHEO-LURJTMIESA-N 0 3 151.209 2.177 40 0 AEABHN CC(C)CC[C@@H]1CNCC(C)(C)O1 242649341 351828709 /nfs/dbraw/zinc/82/87/09/351828709.db2.gz SBIYEMURGJOSAM-SNVBAGLBSA-N 0 3 185.311 2.190 40 0 AEABHN CC(C)CC[C@H]1CNCC(C)(C)O1 242649339 351828795 /nfs/dbraw/zinc/82/87/95/351828795.db2.gz SBIYEMURGJOSAM-JTQLQIEISA-N 0 3 185.311 2.190 40 0 AEABHN NCc1cncc2c1CCCCCC2 252483252 351839093 /nfs/dbraw/zinc/83/90/93/351839093.db2.gz DYAKAAVXXURBKL-UHFFFAOYSA-N 0 3 190.290 2.199 40 0 AEABHN CC(C)Cc1coc([C@@H]2CCCN2)n1 257840212 351852461 /nfs/dbraw/zinc/85/24/61/351852461.db2.gz BKVAXZAFOTUASM-JTQLQIEISA-N 0 3 194.278 2.298 40 0 AEABHN CC(C)Cc1coc([C@H]2CCCN2)n1 257840213 351852903 /nfs/dbraw/zinc/85/29/03/351852903.db2.gz BKVAXZAFOTUASM-SNVBAGLBSA-N 0 3 194.278 2.298 40 0 AEABHN CC(C)(C)c1coc([C@@H]2CCCN2)n1 258233289 351861334 /nfs/dbraw/zinc/86/13/34/351861334.db2.gz ZQVXKSLCFZMMNO-QMMMGPOBSA-N 0 3 194.278 2.397 40 0 AEABHN CC[C@@H]1Cc2[nH]ccc2[C@H](C)N1C 260825794 351886683 /nfs/dbraw/zinc/88/66/83/351886683.db2.gz DBBXAJQGKRYZON-DTWKUNHWSA-N 0 3 178.279 2.342 40 0 AEABHN CCN1[C@@H](C)c2cc[nH]c2C[C@H]1C 260825941 351886695 /nfs/dbraw/zinc/88/66/95/351886695.db2.gz WIOQZWZXRPTPGU-BDAKNGLRSA-N 0 3 178.279 2.342 40 0 AEABHN CC[C@H]1c2cc[nH]c2C[C@H](C)N1C 260825858 351886770 /nfs/dbraw/zinc/88/67/70/351886770.db2.gz IWJVUZPUZFFRDB-KWQFWETISA-N 0 3 178.279 2.342 40 0 AEABHN CCN1[C@H](C)Cc2[nH]ccc2[C@H]1C 260825945 351886781 /nfs/dbraw/zinc/88/67/81/351886781.db2.gz WIOQZWZXRPTPGU-RKDXNWHRSA-N 0 3 178.279 2.342 40 0 AEABHN CCN1[C@@H](C)Cc2[nH]ccc2[C@H]1C 260825943 351886799 /nfs/dbraw/zinc/88/67/99/351886799.db2.gz WIOQZWZXRPTPGU-DTWKUNHWSA-N 0 3 178.279 2.342 40 0 AEABHN CCCN1CCc2[nH]ccc2[C@H]1C 260825739 351886844 /nfs/dbraw/zinc/88/68/44/351886844.db2.gz AXQNHABAKVDLJB-SECBINFHSA-N 0 3 178.279 2.344 40 0 AEABHN CC(C)N1Cc2cc[nH]c2C[C@H]1C 260825897 351886898 /nfs/dbraw/zinc/88/68/98/351886898.db2.gz OLMZGJYIUQESRP-SECBINFHSA-N 0 3 178.279 2.170 40 0 AEABHN CCCN1Cc2cc[nH]c2C[C@H]1C 260825806 351886946 /nfs/dbraw/zinc/88/69/46/351886946.db2.gz DTPVFSSPKAZWFZ-SECBINFHSA-N 0 3 178.279 2.171 40 0 AEABHN CC[C@H]1Cc2[nH]ccc2[C@H](C)N1C 260825796 351886952 /nfs/dbraw/zinc/88/69/52/351886952.db2.gz DBBXAJQGKRYZON-IUCAKERBSA-N 0 3 178.279 2.342 40 0 AEABHN CC[C@@H]1c2cc[nH]c2C[C@H](C)N1C 260825856 351887017 /nfs/dbraw/zinc/88/70/17/351887017.db2.gz IWJVUZPUZFFRDB-GZMMTYOYSA-N 0 3 178.279 2.342 40 0 AEABHN FC(F)c1cc2c(s1)CCNC2 575629539 352868691 /nfs/dbraw/zinc/86/86/91/352868691.db2.gz ZWRMWGQTTPGIMG-UHFFFAOYSA-N 0 3 189.230 2.331 40 0 AEABHN C[C@@H]1CC(C)(C)NC2(CCCC2)N1 19320015 371625552 /nfs/dbraw/zinc/62/55/52/371625552.db2.gz JSXFRWBNGSXOKE-SECBINFHSA-N 0 3 182.311 2.007 40 0 AEABHN Cc1cc(CN)c(F)cc1Cl 238483387 375428625 /nfs/dbraw/zinc/42/86/25/375428625.db2.gz WTCFNZJPSRVGOO-UHFFFAOYSA-N 0 3 173.618 2.246 40 0 AEABHN C[C@H]1CC(C)(C)NC2(CCCC2)N1 19319415 409315136 /nfs/dbraw/zinc/31/51/36/409315136.db2.gz JSXFRWBNGSXOKE-VIFPVBQESA-N 0 3 182.311 2.007 40 0 AEABHN CN(Cc1cn[nH]c1)C1CC(C)(C)C1 657191996 409459591 /nfs/dbraw/zinc/45/95/91/409459591.db2.gz NUZFNASIKCLNGC-UHFFFAOYSA-N 0 3 193.294 2.030 40 0 AEABHN C[C@@H]1CCCN(Cc2ccccn2)C1 200873572 409509638 /nfs/dbraw/zinc/50/96/38/409509638.db2.gz AWGFYHPTHGCSDM-LLVKDONJSA-N 0 3 190.290 2.314 40 0 AEABHN C[C@H]1CCCN(Cc2ccccn2)C1 200873604 409509746 /nfs/dbraw/zinc/50/97/46/409509746.db2.gz AWGFYHPTHGCSDM-NSHDSACASA-N 0 3 190.290 2.314 40 0 AEABHN CCCCCCNCc1ncc[nH]1 49714710 528145149 /nfs/dbraw/zinc/14/51/49/528145149.db2.gz VVPRMBUUWXGYJC-UHFFFAOYSA-N 0 3 181.283 2.080 40 0 AEABHN