smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Clc1ccccc1C=NNc1cc[nH+]c2ccccc12 ZINC000045227415 175333690 /nfs/dbraw/zinc/33/36/90/175333690.db2.gz YJGLZYNAYJCSRA-YBFXNURJSA-N 1 2 281.746 3.756 1 30 CHEFLO C#CC[N@@H+](C)Cc1coc(-c2ccc(Cl)cc2Cl)n1 ZINC000072182882 176335110 /nfs/dbraw/zinc/33/51/10/176335110.db2.gz CCUGOPOILIEEMP-UHFFFAOYSA-N 1 2 295.169 3.713 1 30 CHEFLO C#CC[N@H+](C)Cc1coc(-c2ccc(Cl)cc2Cl)n1 ZINC000072182882 176335111 /nfs/dbraw/zinc/33/51/11/176335111.db2.gz CCUGOPOILIEEMP-UHFFFAOYSA-N 1 2 295.169 3.713 1 30 CHEFLO Fc1ccc2[nH+]ccc(NN=Cc3ccccc3Cl)c2c1 ZINC000064245761 526369012 /nfs/dbraw/zinc/36/90/12/526369012.db2.gz MSBSOSBORLNFES-JMIUGGIZSA-N 1 2 299.736 3.895 1 30 CHEFLO N#Cc1ccc(-c2cc(-c3ccsc3)c[nH+]c2N)cc1 ZINC000045337110 175360809 /nfs/dbraw/zinc/36/08/09/175360809.db2.gz JTEJUYULULHKAN-UHFFFAOYSA-N 1 2 277.352 3.931 1 30 CHEFLO N#Cc1ccc(C=NNc2cc[nH+]c3ccccc23)cc1 ZINC000084711368 178918858 /nfs/dbraw/zinc/91/88/58/178918858.db2.gz QYJXTXKDWVWISC-UDWIEESQSA-N 1 2 272.311 3.552 1 30 CHEFLO N#Cc1ccc([C@@H](c2cccc3[nH]ccc32)n2cc[nH+]c2)cc1 ZINC000040394817 174252556 /nfs/dbraw/zinc/25/25/56/174252556.db2.gz LYPJPGBLFNASKO-IBGZPJMESA-N 1 2 298.349 3.874 1 30 CHEFLO Cc1ccccc1-c1c[nH+]cn1Cc1ccc(C#N)cc1 ZINC000045393298 175376517 /nfs/dbraw/zinc/37/65/17/175376517.db2.gz PMVNVHAWQMXUIC-UHFFFAOYSA-N 1 2 273.339 3.779 1 30 in-vivo CHEFLO Clc1cccc(C=NNc2cc[nH+]c3ccccc23)c1 ZINC000045323361 175359862 /nfs/dbraw/zinc/35/98/62/175359862.db2.gz AHTBHFHBLSJBPS-YBFXNURJSA-N 1 2 281.746 3.756 1 30 CHEFLO C(#Cn1cc[nH+]c1CCc1ccccc1)c1ccccc1 ZINC000072176483 176334202 /nfs/dbraw/zinc/33/42/02/176334202.db2.gz FISGKAPWELCNIC-UHFFFAOYSA-N 1 2 272.351 3.526 1 30 CHEFLO O=C(/C=C/c1ccc(-n2cc[nH+]c2)cc1)c1ccccc1F ZINC000007900439 170306977 /nfs/dbraw/zinc/30/69/77/170306977.db2.gz JCMNPDFIKCCRLU-JXMROGBWSA-N 1 2 292.313 3.908 1 30 CHEFLO N#Cc1ccc(Cn2c[nH+]cc2-c2cccc(F)c2)cc1 ZINC000045355515 175362206 /nfs/dbraw/zinc/36/22/06/175362206.db2.gz XBUPVQPMTRYFDV-UHFFFAOYSA-N 1 2 277.302 3.609 1 30 in-vivo CHEFLO Nc1[nH+]c(-c2ccccc2)cn1/N=C/c1ccccc1Cl ZINC000005646871 170123618 /nfs/dbraw/zinc/12/36/18/170123618.db2.gz ZJSBIUHUSLBZQR-VXLYETTFSA-N 1 2 296.761 3.668 1 30 CHEFLO Cc1[nH+]c2c(C/C=C/c3ccccc3)cccn2c1CC#N ZINC000013760952 170590207 /nfs/dbraw/zinc/59/02/07/170590207.db2.gz AXWHJOVBKUEUHO-WEVVVXLNSA-N 1 2 287.366 3.965 1 30 CHEFLO Cc1cccc(-c2c[nH+]cn2Cc2ccc(C#N)cc2)c1 ZINC000045389573 175374850 /nfs/dbraw/zinc/37/48/50/175374850.db2.gz PLRIEAPRLTXNAI-UHFFFAOYSA-N 1 2 273.339 3.779 1 30 in-vivo CHEFLO O=C(/C=C/c1ccc(-n2cc[nH+]c2)cc1)c1ccccc1 ZINC000007900426 170306790 /nfs/dbraw/zinc/30/67/90/170306790.db2.gz CZQSCAXMOZRWIK-DHZHZOJOSA-N 1 2 274.323 3.768 1 30 CHEFLO Clc1ccc2c(NN=Cc3ccncc3)cc[nH+]c2c1 ZINC000006889313 170253446 /nfs/dbraw/zinc/25/34/46/170253446.db2.gz JHFOSLJHMMHXIG-VXLYETTFSA-N 1 2 282.734 3.729 1 30 CHEFLO Cc1cc(NN=Cc2ccccc2)c2cc(F)ccc2[nH+]1 ZINC000045315498 175357965 /nfs/dbraw/zinc/35/79/65/175357965.db2.gz NUHUWZRYMLYJHP-YBFXNURJSA-N 1 2 279.318 3.550 1 30 CHEFLO C=CC[N@H+]1Cc2c3c(ccc2Cl)[nH]c(=S)n3C[C@@H]1C ZINC000027994085 581095309 /nfs/dbraw/zinc/09/53/09/581095309.db2.gz TZUXOSYJBUEZGP-VIFPVBQESA-N 1 2 293.823 3.742 1 30 CHEFLO C=CC[N@@H+]1Cc2c3c(ccc2Cl)[nH]c(=S)n3C[C@@H]1C ZINC000027994085 581095310 /nfs/dbraw/zinc/09/53/10/581095310.db2.gz TZUXOSYJBUEZGP-VIFPVBQESA-N 1 2 293.823 3.742 1 30 CHEFLO Fc1ccc2[nH+]ccc(NN=Cc3ccccc3Cl)c2c1 ZINC000045301654 175355232 /nfs/dbraw/zinc/35/52/32/175355232.db2.gz MSBSOSBORLNFES-KEBDBYFISA-N 1 2 299.736 3.895 1 30 CHEFLO Clc1ccc(C=NNc2cc[nH+]c3ccccc23)cc1 ZINC000045169056 175319906 /nfs/dbraw/zinc/31/99/06/175319906.db2.gz BWUSWPIYIASFFG-YBFXNURJSA-N 1 2 281.746 3.756 1 30 CHEFLO Fc1ccc2c(NN=Cc3ccccc3F)cc[nH+]c2c1 ZINC000045195418 175326841 /nfs/dbraw/zinc/32/68/41/175326841.db2.gz RSXFLKHGNZKAPI-KEBDBYFISA-N 1 2 283.281 3.959 1 30 CHEFLO CN(C)c1ccc(C=[NH+]Nc2ccccc2Cl)cc1 ZINC000006319881 170190930 /nfs/dbraw/zinc/19/09/30/170190930.db2.gz XWHQHIMQWIFIMS-GZTJUZNOSA-N 1 2 273.767 3.852 1 30 CHEFLO Cc1cc(NN=Cc2ccccc2F)c2cc(F)ccc2[nH+]1 ZINC000045191601 175326399 /nfs/dbraw/zinc/32/63/99/175326399.db2.gz AVVXEVLIAAHHEK-KEBDBYFISA-N 1 2 297.308 3.689 1 30 CHEFLO N#Cc1ccc(Cn2c[nH+]cc2-c2ccc(F)cc2)cc1 ZINC000045356029 175362127 /nfs/dbraw/zinc/36/21/27/175362127.db2.gz KZBKCANQPHILBI-UHFFFAOYSA-N 1 2 277.302 3.609 1 30 in-vivo CHEFLO Cc1cc(NN=Cc2ccc(F)cc2)c2cc(F)ccc2[nH+]1 ZINC000045302916 175355705 /nfs/dbraw/zinc/35/57/05/175355705.db2.gz QPKLWAMNDUSMEW-KEBDBYFISA-N 1 2 297.308 3.689 1 30 CHEFLO C#CC[N@@H+](C)Cc1coc(-c2cccc3ccccc32)n1 ZINC000072180631 176334568 /nfs/dbraw/zinc/33/45/68/176334568.db2.gz RIVGODPRAGXTCO-UHFFFAOYSA-N 1 2 276.339 3.560 1 30 CHEFLO C#CC[N@H+](C)Cc1coc(-c2cccc3ccccc32)n1 ZINC000072180631 176334571 /nfs/dbraw/zinc/33/45/71/176334571.db2.gz RIVGODPRAGXTCO-UHFFFAOYSA-N 1 2 276.339 3.560 1 30 CHEFLO Fc1ccc2c(NN=Cc3ccccc3)cc[nH+]c2c1 ZINC000045227950 175333427 /nfs/dbraw/zinc/33/34/27/175333427.db2.gz WTNKWDNZZSWXTP-YBFXNURJSA-N 1 2 265.291 3.820 1 30 CHEFLO N#Cc1ccc([C@H](c2cccc3[nH]ccc32)n2cc[nH+]c2)cc1 ZINC000040394816 174252655 /nfs/dbraw/zinc/25/26/55/174252655.db2.gz LYPJPGBLFNASKO-LJQANCHMSA-N 1 2 298.349 3.874 1 30 CHEFLO Cc1cc(NN=Cc2cccc(F)c2)c2cc(F)ccc2[nH+]1 ZINC000045189898 175326124 /nfs/dbraw/zinc/32/61/24/175326124.db2.gz GAXYAGZXMFPIMD-KEBDBYFISA-N 1 2 297.308 3.689 1 30 CHEFLO N#Cc1ccc(Cn2c[nH+]cc2-c2ccccc2F)cc1 ZINC000045368828 175363944 /nfs/dbraw/zinc/36/39/44/175363944.db2.gz HPGUXAXJZVHMRJ-UHFFFAOYSA-N 1 2 277.302 3.609 1 30 in-vivo CHEFLO