smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1nn(Cc2ccccc2)c(C)c1C(=O)Nc1nc(C(C)C)n[nH]1 ZINC000218176696 241303753 /nfs/dbraw/zinc/30/37/53/241303753.db2.gz RRLRWLMMBBVFLN-UHFFFAOYSA-N 0 1 338.415 3.042 50 70 EGIAMN Cc1nn(Cc2ccccc2)c(C)c1C(=O)Nc1n[nH]c(C(C)C)n1 ZINC000218176696 241303757 /nfs/dbraw/zinc/30/37/57/241303757.db2.gz RRLRWLMMBBVFLN-UHFFFAOYSA-N 0 1 338.415 3.042 50 70 EGIAMN CSc1ccc(CC(=O)NCc2ccc3nc(C)[nH]c3c2)cc1 ZINC000217528054 241255481 /nfs/dbraw/zinc/25/54/81/241255481.db2.gz AFGAWWAKRYAZLQ-UHFFFAOYSA-N 0 1 325.437 3.452 50 70 EGIAMN O=C(NCc1n[nH]c2c1CCC2)c1cccc2c3c([nH]c21)CCCC3 ZINC000218736035 241340686 /nfs/dbraw/zinc/34/06/86/241340686.db2.gz AUZIMXRVVNIWDN-UHFFFAOYSA-N 0 1 334.423 3.189 50 70 EGIAMN CCOc1cc(CN2C[C@H]3CC[C@@H](C2)[C@H]3O)cc(Cl)c1OCC ZINC000217054050 241233061 /nfs/dbraw/zinc/23/30/61/241233061.db2.gz NSKOSMAMLYXILJ-HALDLXJZSA-N 0 1 339.863 3.340 50 70 EGIAMN CC[C@H](NC(=O)c1ncc(F)cc1F)c1nc2ccc(C)cc2[nH]1 ZINC000218067121 241295603 /nfs/dbraw/zinc/29/56/03/241295603.db2.gz HMCBZXFTOKDGTP-LBPRGKRZSA-N 0 1 330.338 3.426 50 70 EGIAMN CC1CCN(Cc2ccc(C(=O)N(C)CCc3ccncc3)o2)CC1 ZINC000217619154 241263320 /nfs/dbraw/zinc/26/33/20/241263320.db2.gz BBSGDDCIYOLMOS-UHFFFAOYSA-N 0 1 341.455 3.221 50 70 EGIAMN Cc1ccc(CCNC(=O)CN2CCC(c3ccccc3)CC2)o1 ZINC000218316481 241313152 /nfs/dbraw/zinc/31/31/52/241313152.db2.gz FQYWJYIXAQBIKM-UHFFFAOYSA-N 0 1 326.440 3.126 50 70 EGIAMN CC1=C(CCN2CCCn3nc([C@H](O)CO)cc3C2)C(C)(C)CCC1 ZINC000217704562 535238593 /nfs/dbraw/zinc/23/85/93/535238593.db2.gz STIOPZHGCYRLLH-LJQANCHMSA-N 0 1 347.503 3.031 50 70 EGIAMN O=C(NC[C@@H](c1ccccc1)N1CCCCC1)c1ccncc1F ZINC000217043185 241233661 /nfs/dbraw/zinc/23/36/61/241233661.db2.gz IDRJTHGMNVMJNF-SFHVURJKSA-N 0 1 327.403 3.178 50 70 EGIAMN CC(C)c1n[nH]c(NC(=O)c2cn(C(C)C)c(=O)c3ccccc23)n1 ZINC000218197176 241306200 /nfs/dbraw/zinc/30/62/00/241306200.db2.gz UNNMFZXJCQXEPN-UHFFFAOYSA-N 0 1 339.399 3.076 50 70 EGIAMN CC(C)c1nc(NC(=O)c2cn(C(C)C)c(=O)c3ccccc23)n[nH]1 ZINC000218197176 241306205 /nfs/dbraw/zinc/30/62/05/241306205.db2.gz UNNMFZXJCQXEPN-UHFFFAOYSA-N 0 1 339.399 3.076 50 70 EGIAMN Cc1csc(CCCNC(=O)[C@@H]2CCCN2Cc2ccccc2)n1 ZINC000218621075 241334968 /nfs/dbraw/zinc/33/49/68/241334968.db2.gz AMMSQONTEFPIQI-KRWDZBQOSA-N 0 1 343.496 3.165 50 70 EGIAMN CC(=O)c1c(O)c2c(C)cc(=O)oc2c2c1OC(=O)C[C@@H]2CC(C)C ZINC000218103162 277102477 /nfs/dbraw/zinc/10/24/77/277102477.db2.gz VZDLINYSSJQYLR-NSHDSACASA-N 0 1 344.363 3.448 50 70 biogenic EGIAMN O=C(NC[C@H](c1ccccc1)N1CCCCC1)c1ncc(F)cc1F ZINC000216999519 456031137 /nfs/dbraw/zinc/03/11/37/456031137.db2.gz HICBMEXKOQDKAQ-QGZVFWFLSA-N 0 1 345.393 3.317 50 70 EGIAMN CC[C@H](O)c1cc2n(n1)CCCN(CCCOCc1ccccc1)C2 ZINC000218507429 241329222 /nfs/dbraw/zinc/32/92/22/241329222.db2.gz IEPURKDFEUUNBG-FQEVSTJZSA-N 0 1 343.471 3.139 50 70 EGIAMN c1cc([C@H]2CCCO2)sc1CN1CCCN(c2ncccn2)CC1 ZINC000217957774 241288227 /nfs/dbraw/zinc/28/82/27/241288227.db2.gz CFUHEGPZWTVXGN-MRXNPFEDSA-N 0 1 344.484 3.102 50 70 EGIAMN CC(=O)c1c(O)c2c(C)cc(=O)oc2c2c1OC(=O)C[C@H]2CC(C)C ZINC000218103081 241297777 /nfs/dbraw/zinc/29/77/77/241297777.db2.gz VZDLINYSSJQYLR-LLVKDONJSA-N 0 1 344.363 3.448 50 70 biogenic EGIAMN COc1cccc(-c2cc(CNC(=O)c3n[nH]c4ccccc43)no2)c1 ZINC000218671704 537063631 /nfs/dbraw/zinc/06/36/31/537063631.db2.gz NQAOCHPLEZEQNY-UHFFFAOYSA-N 0 1 348.362 3.157 50 70 EGIAMN COc1cccc(SCC(=O)NCc2cc(C(C)(C)C)[nH]n2)c1 ZINC000218064487 241295072 /nfs/dbraw/zinc/29/50/72/241295072.db2.gz QGLGDBKTSWRJAA-UHFFFAOYSA-N 0 1 333.457 3.124 50 70 EGIAMN CC[C@@H](NC(=O)c1ncc(F)cc1F)c1nc2ccc(C)cc2[nH]1 ZINC000218067043 535802454 /nfs/dbraw/zinc/80/24/54/535802454.db2.gz HMCBZXFTOKDGTP-GFCCVEGCSA-N 0 1 330.338 3.426 50 70 EGIAMN Cc1ncsc1CCNC(=O)c1ccc(CN2CCC(C)CC2)o1 ZINC000217954132 241287354 /nfs/dbraw/zinc/28/73/54/241287354.db2.gz RWZWDUZNLKVRQU-UHFFFAOYSA-N 0 1 347.484 3.249 50 70 EGIAMN CN(C(=O)C1CCN(Cc2ccco2)CC1)C1Cc2ccccc2C1 ZINC000218655901 241336583 /nfs/dbraw/zinc/33/65/83/241336583.db2.gz DKLSSAFHCSXUMV-UHFFFAOYSA-N 0 1 338.451 3.117 50 70 EGIAMN Cc1nc([C@H]2CCCN2C(=O)c2cc3c(s2)CCCCC3)n[nH]1 ZINC000217851535 293125710 /nfs/dbraw/zinc/12/57/10/293125710.db2.gz GACGDSLPFMZEBV-CYBMUJFWSA-N 0 1 330.457 3.421 50 70 EGIAMN CO[C@H]1[C@@H]2CC[C@H]1CN(Cc1c(-c3ccccc3)nc3ncccn13)C2 ZINC000217847608 241279990 /nfs/dbraw/zinc/27/99/90/241279990.db2.gz KHEUNBRNFQUMNE-YRWFTTLQSA-N 0 1 348.450 3.253 50 70 EGIAMN CC(=O)c1c(O)c2c(C)cc(=O)oc2c2c1OC(=O)C[C@@H]2C(C)C ZINC000217861262 277102458 /nfs/dbraw/zinc/10/24/58/277102458.db2.gz KXLCYTVROWTNLW-SNVBAGLBSA-N 0 1 330.336 3.058 50 70 biogenic EGIAMN CC[C@@H](O)c1cc2n(n1)CCCN(CCCOCc1ccccc1)C2 ZINC000218507346 241329081 /nfs/dbraw/zinc/32/90/81/241329081.db2.gz IEPURKDFEUUNBG-HXUWFJFHSA-N 0 1 343.471 3.139 50 70 EGIAMN O=C(NC[C@H](c1ccccc1)N1CCCCC1)c1ccncc1F ZINC000217043223 241234060 /nfs/dbraw/zinc/23/40/60/241234060.db2.gz IDRJTHGMNVMJNF-GOSISDBHSA-N 0 1 327.403 3.178 50 70 EGIAMN Cc1nc2ccc(NC(=O)CC3(n4cccc4)CCOCC3)cc2[nH]1 ZINC000218380030 241317682 /nfs/dbraw/zinc/31/76/82/241317682.db2.gz YQXIMSKEDZQHDP-UHFFFAOYSA-N 0 1 338.411 3.207 50 70 EGIAMN CCc1oc2ccccc2c1CN1CCCn2nc(CO)cc2C1 ZINC000217197097 241242236 /nfs/dbraw/zinc/24/22/36/241242236.db2.gz VBCXRPYQDHERHF-UHFFFAOYSA-N 0 1 325.412 3.090 50 70 EGIAMN CC1=CC[C@@H]2CN(C(=O)C3CCN(Cc4ccco4)CC3)C[C@@H]2C1 ZINC000218449603 241324939 /nfs/dbraw/zinc/32/49/39/241324939.db2.gz DIWAQALCNTUIBN-MSOLQXFVSA-N 0 1 328.456 3.306 50 70 EGIAMN COc1ccc(C2(C(=O)NCc3cc(C(C)(C)C)[nH]n3)CC2)cc1 ZINC000218281875 241310368 /nfs/dbraw/zinc/31/03/68/241310368.db2.gz ISJQQZYMONLJAZ-UHFFFAOYSA-N 0 1 327.428 3.064 50 70 EGIAMN Cc1nc([C@@H]2CCCN2C(=O)c2cc3c(s2)CCCCC3)n[nH]1 ZINC000217851447 241278656 /nfs/dbraw/zinc/27/86/56/241278656.db2.gz GACGDSLPFMZEBV-ZDUSSCGKSA-N 0 1 330.457 3.421 50 70 EGIAMN CC[C@H](NC(=O)c1csc(NC)n1)c1nc2ccc(C)cc2[nH]1 ZINC000217006082 241229474 /nfs/dbraw/zinc/22/94/74/241229474.db2.gz KOSYTIPAUYUFOH-JTQLQIEISA-N 0 1 329.429 3.251 50 70 EGIAMN O=C(NC[C@@H](c1ccccc1)N1CCCCC1)c1ncc(F)cc1F ZINC000216999510 241230633 /nfs/dbraw/zinc/23/06/33/241230633.db2.gz HICBMEXKOQDKAQ-KRWDZBQOSA-N 0 1 345.393 3.317 50 70 EGIAMN CC(C)c1n[nH]c(NC(=O)c2cc(-c3ccc(Cl)cc3)[nH]n2)n1 ZINC000218381339 241318278 /nfs/dbraw/zinc/31/82/78/241318278.db2.gz HJYRFESIAZHLIU-UHFFFAOYSA-N 0 1 330.779 3.224 50 70 EGIAMN CC(C)C[N@@H+]1CC[C@@H](CN(C)C(=O)Cc2ccc([O-])c(Cl)c2)C1 ZINC000217195421 535127537 /nfs/dbraw/zinc/12/75/37/535127537.db2.gz ZIKQHDVYXJHTMK-HNNXBMFYSA-N 0 1 338.879 3.024 50 70 EGIAMN CC(C)C[N@H+]1CC[C@@H](CN(C)C(=O)Cc2ccc([O-])c(Cl)c2)C1 ZINC000217195421 535127540 /nfs/dbraw/zinc/12/75/40/535127540.db2.gz ZIKQHDVYXJHTMK-HNNXBMFYSA-N 0 1 338.879 3.024 50 70 EGIAMN CC1=C(CCN2CCCn3nc([C@@H](O)CO)cc3C2)C(C)(C)CCC1 ZINC000217704470 535239238 /nfs/dbraw/zinc/23/92/38/535239238.db2.gz STIOPZHGCYRLLH-IBGZPJMESA-N 0 1 347.503 3.031 50 70 EGIAMN O=C(Cc1c[nH]c2ccccc12)Nc1n[nH]c(CCc2ccccc2)n1 ZINC000218240049 241308620 /nfs/dbraw/zinc/30/86/20/241308620.db2.gz YIGUHVRKHSNYFM-UHFFFAOYSA-N 0 1 345.406 3.252 50 70 EGIAMN O=C(Cc1c[nH]c2ccccc12)Nc1nc(CCc2ccccc2)n[nH]1 ZINC000218240049 241308624 /nfs/dbraw/zinc/30/86/24/241308624.db2.gz YIGUHVRKHSNYFM-UHFFFAOYSA-N 0 1 345.406 3.252 50 70 EGIAMN Cc1nc([C@H](C)NC(=O)c2cccc(N3Cc4ccccc4C3)c2)n[nH]1 ZINC000217957347 241288108 /nfs/dbraw/zinc/28/81/08/241288108.db2.gz KRZVYQBNHZVJKA-ZDUSSCGKSA-N 0 1 347.422 3.124 50 70 EGIAMN CCCCc1ccc(-n2cc(CN3CCN(C)[C@@H](C)C3)cn2)cc1 ZINC000217595523 535081987 /nfs/dbraw/zinc/08/19/87/535081987.db2.gz MKHZDSPWPATOLK-KRWDZBQOSA-N 0 1 326.488 3.351 50 70 EGIAMN Cc1nc2ccc(CNC(=O)[C@@H](c3cccc(C)c3)N(C)C)cc2[nH]1 ZINC000217666808 241268056 /nfs/dbraw/zinc/26/80/56/241268056.db2.gz VIUAGJZIVOMGTD-LJQANCHMSA-N 0 1 336.439 3.099 50 70 EGIAMN CC(C)C[N@@H+]1CC[C@H](CN(C)C(=O)Cc2ccc([O-])c(Cl)c2)C1 ZINC000217195433 535134919 /nfs/dbraw/zinc/13/49/19/535134919.db2.gz ZIKQHDVYXJHTMK-OAHLLOKOSA-N 0 1 338.879 3.024 50 70 EGIAMN CC(C)C[N@H+]1CC[C@H](CN(C)C(=O)Cc2ccc([O-])c(Cl)c2)C1 ZINC000217195433 535134923 /nfs/dbraw/zinc/13/49/23/535134923.db2.gz ZIKQHDVYXJHTMK-OAHLLOKOSA-N 0 1 338.879 3.024 50 70 EGIAMN c1cc([C@H]2CCCCO2)oc1CN1CCCN(c2ncccn2)CC1 ZINC000217209480 241240884 /nfs/dbraw/zinc/24/08/84/241240884.db2.gz LTQIHCYCYVKBPB-QGZVFWFLSA-N 0 1 342.443 3.024 50 70 EGIAMN Cc1nc([C@@H](C)NC(=O)c2cccc(N3Cc4ccccc4C3)c2)n[nH]1 ZINC000217957256 241288677 /nfs/dbraw/zinc/28/86/77/241288677.db2.gz KRZVYQBNHZVJKA-CYBMUJFWSA-N 0 1 347.422 3.124 50 70 EGIAMN OCc1cc2n(n1)CCCN(CC(c1ccccc1)c1ccccc1)C2 ZINC000217511287 241255648 /nfs/dbraw/zinc/25/56/48/241255648.db2.gz FLYIJZZZXMNONT-UHFFFAOYSA-N 0 1 347.462 3.413 50 70 EGIAMN CC(=O)c1c(O)c2c(C)cc(=O)oc2c2c1OC(=O)C[C@H]2C(C)C ZINC000217861189 277102541 /nfs/dbraw/zinc/10/25/41/277102541.db2.gz KXLCYTVROWTNLW-JTQLQIEISA-N 0 1 330.336 3.058 50 70 biogenic EGIAMN COc1ccc2[nH]c(C(=O)N3CCC(c4[nH]ncc4C)CC3)cc2c1 ZINC000217201652 241242451 /nfs/dbraw/zinc/24/24/51/241242451.db2.gz GPKFNGXBFUCQGE-UHFFFAOYSA-N 0 1 338.411 3.228 50 70 EGIAMN O=C(Cc1ccc([O-])c(Cl)c1)NCC1([NH+]2CCCC2)CCCC1 ZINC000218474225 241325359 /nfs/dbraw/zinc/32/53/59/241325359.db2.gz SWJDXFBYGVFTAG-UHFFFAOYSA-N 0 1 336.863 3.113 50 70 EGIAMN Cc1nc2ccc(CNC(=O)[C@H](c3cccc(C)c3)N(C)C)cc2[nH]1 ZINC000217666902 241267786 /nfs/dbraw/zinc/26/77/86/241267786.db2.gz VIUAGJZIVOMGTD-IBGZPJMESA-N 0 1 336.439 3.099 50 70 EGIAMN Cc1ccc(Sc2ccc(CN3CCN(C)[C@@H](CCO)C3)o2)cc1 ZINC000217024250 241232510 /nfs/dbraw/zinc/23/25/10/241232510.db2.gz DJCNHMKFCNJBEN-INIZCTEOSA-N 0 1 346.496 3.238 50 70 EGIAMN CC[C@@H](NC(=O)c1csc(NC)n1)c1nc2ccc(C)cc2[nH]1 ZINC000217006073 241230717 /nfs/dbraw/zinc/23/07/17/241230717.db2.gz KOSYTIPAUYUFOH-SNVBAGLBSA-N 0 1 329.429 3.251 50 70 EGIAMN