smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@H]1C(=O)[C@H](C)[C@H](c2cccs2)[NH2+][C@H]1c1cccs1 ZINC000006576674 170214923 /nfs/dbraw/zinc/21/49/23/170214923.db2.gz MUTNIEJDQJDXMD-DMTCVQMQSA-N 1 2 291.441 4.037 1 0 CIAFLO c1cn([C@@H](c2cc3ccccc3o2)c2ccccc2)c[nH+]1 ZINC000009133220 170364410 /nfs/dbraw/zinc/36/44/10/170364410.db2.gz HUNAMAAZIPURJH-GOSISDBHSA-N 1 2 274.323 4.267 1 0 CIAFLO C=C(c1cc(Cl)ccc1OCC(C)C)n1cc[nH+]c1 ZINC000028766344 171573657 /nfs/dbraw/zinc/57/36/57/171573657.db2.gz PYLKRJAXTMDBOX-UHFFFAOYSA-N 1 2 276.767 4.090 1 0 CIAFLO CC(C)(C)c1ccc(SCCc2c[nH]c[nH+]2)cc1 ZINC000049112457 519047722 /nfs/dbraw/zinc/04/77/22/519047722.db2.gz PQPVHIHIJVIEQG-UHFFFAOYSA-N 1 2 260.406 4.042 1 0 in-vivo CIAFLO CC(C)(C)c1ccc(SCCc2c[nH+]c[nH]2)cc1 ZINC000049112457 519047729 /nfs/dbraw/zinc/04/77/29/519047729.db2.gz PQPVHIHIJVIEQG-UHFFFAOYSA-N 1 2 260.406 4.042 1 0 in-vivo CIAFLO c1cn(CCCCn2c3ccccc3c3ccccc32)c[nH+]1 ZINC000049111548 526531302 /nfs/dbraw/zinc/53/13/02/526531302.db2.gz ZYAPNNYQULYQGL-UHFFFAOYSA-N 1 2 289.382 4.471 1 0 CIAFLO Clc1cccc(Nc2[nH+]cnc3[nH]c4c(c32)CCCC4)c1 ZINC000000020645 581095190 /nfs/dbraw/zinc/09/51/90/581095190.db2.gz SVXFOLMQBCUDSL-UHFFFAOYSA-N 1 2 298.777 4.234 1 0 CIAFLO Cc1cccc(Oc2cccc(Cn3cc[nH+]c3)c2)c1 ZINC000095584922 185011996 /nfs/dbraw/zinc/01/19/96/185011996.db2.gz QKTATHNJEPDUDU-UHFFFAOYSA-N 1 2 264.328 4.032 1 0 CIAFLO c1cn(C[C@]2(c3ccccc3)SCc3ccccc32)c[nH+]1 ZINC000005974688 170164972 /nfs/dbraw/zinc/16/49/72/170164972.db2.gz WZLDDHRSDSYVLO-GOSISDBHSA-N 1 2 292.407 4.074 1 0 CIAFLO Cc1cc(Nc2ccccc2)c2c3nc[nH]c3ccc2[nH+]1 ZINC000039214804 174166451 /nfs/dbraw/zinc/16/64/51/174166451.db2.gz RCQJZEUKMSPDII-UHFFFAOYSA-N 1 2 274.327 4.163 1 0 CIAFLO CC1(C)CCC[N@H+](CCCc2cccc3occc32)C1 ZINC000073199627 176460688 /nfs/dbraw/zinc/46/06/88/176460688.db2.gz GILCEBZBWQMDQQ-UHFFFAOYSA-N 1 2 271.404 4.487 1 0 CIAFLO CC1(C)CCC[N@@H+](CCCc2cccc3occc32)C1 ZINC000073199627 176460689 /nfs/dbraw/zinc/46/06/89/176460689.db2.gz GILCEBZBWQMDQQ-UHFFFAOYSA-N 1 2 271.404 4.487 1 0 CIAFLO Cc1[nH+]ccc2c3ccc(O)cc3n(Cc3ccccc3)c21 ZINC000095552106 185008774 /nfs/dbraw/zinc/00/87/74/185008774.db2.gz SZJTUBCBHRFAAE-UHFFFAOYSA-N 1 2 288.350 4.252 1 0 CIAFLO Cc1ccc2cc(Cn3cc[nH+]c3)n(-c3ccccc3)c2c1 ZINC000095590612 185014480 /nfs/dbraw/zinc/01/44/80/185014480.db2.gz YUUCPWQBURYNLY-UHFFFAOYSA-N 1 2 287.366 4.184 1 0 CIAFLO OCc1ccccc1Nc1cc[nH+]c2cc(Cl)ccc12 ZINC000096914883 185128998 /nfs/dbraw/zinc/12/89/98/185128998.db2.gz NMXWHPJUBCZMFS-UHFFFAOYSA-N 1 2 284.746 4.124 1 0 CIAFLO COc1ccc(Nc2cc[nH+]c3ccsc32)cc1 ZINC000096937307 185133088 /nfs/dbraw/zinc/13/30/88/185133088.db2.gz HPQDAWVFQOTEOB-UHFFFAOYSA-N 1 2 256.330 4.049 1 0 CIAFLO COc1cccc(Nc2cc[nH+]c3ccsc32)c1 ZINC000096937306 185133282 /nfs/dbraw/zinc/13/32/82/185133282.db2.gz QHHYGJKCELALHB-UHFFFAOYSA-N 1 2 256.330 4.049 1 0 CIAFLO CC[C@H]1C(=O)C[C@H](c2ccccc2)[NH2+][C@H]1c1ccccc1 ZINC000002565389 169809895 /nfs/dbraw/zinc/80/98/95/169809895.db2.gz MLPXDRONNNYCQN-SCTDSRPQSA-N 1 2 279.383 4.058 1 0 CIAFLO C[C@H]1C(=O)[C@H](C)[C@@H](c2cccs2)[NH2+][C@H]1c1cccs1 ZINC000006576672 170214868 /nfs/dbraw/zinc/21/48/68/170214868.db2.gz MUTNIEJDQJDXMD-MHWZDGSBSA-N 1 2 291.441 4.037 1 0 CIAFLO CCCc1[nH+]c2ccc(C)cn2c1Cc1ccccc1OC ZINC000072137561 176323053 /nfs/dbraw/zinc/32/30/53/176323053.db2.gz ZUDSINGREDNYBE-UHFFFAOYSA-N 1 2 294.398 4.195 3 0 CIAFLO c1ccc(CNc2[nH+]ccc3c4ccccc4[nH]c32)cc1 ZINC000072176775 176334283 /nfs/dbraw/zinc/33/42/83/176334283.db2.gz UQBGZDMXWIKLNA-UHFFFAOYSA-N 1 2 273.339 4.328 1 0 CIAFLO CC(C)N(Cc1c[nH+]c[nH]1)c1ccc(Cl)c(Cl)c1 ZINC000095562329 185008933 /nfs/dbraw/zinc/00/89/33/185008933.db2.gz QTQMKNGHALLZKU-UHFFFAOYSA-N 1 2 284.190 4.132 1 0 CIAFLO CC(C)N(Cc1c[nH]c[nH+]1)c1ccc(Cl)c(Cl)c1 ZINC000095562329 185008934 /nfs/dbraw/zinc/00/89/34/185008934.db2.gz QTQMKNGHALLZKU-UHFFFAOYSA-N 1 2 284.190 4.132 1 0 CIAFLO Cc1ccccc1Oc1cccc(Cn2cc[nH+]c2)c1 ZINC000095583767 185012100 /nfs/dbraw/zinc/01/21/00/185012100.db2.gz NABBLEIBAMRJJB-UHFFFAOYSA-N 1 2 264.328 4.032 1 0 CIAFLO Clc1ccccc1C[N@H+]1C=Cc2sccc2C1 ZINC000095617648 571795636 /nfs/dbraw/zinc/79/56/36/571795636.db2.gz BNJVHGHQYHAEDJ-UHFFFAOYSA-N 1 2 261.777 4.388 1 0 endogenous,world CIAFLO Clc1ccccc1C[N@@H+]1C=Cc2sccc2C1 ZINC000095617648 571795640 /nfs/dbraw/zinc/79/56/40/571795640.db2.gz BNJVHGHQYHAEDJ-UHFFFAOYSA-N 1 2 261.777 4.388 1 0 endogenous,world CIAFLO COc1ccccc1Nc1cc[nH+]c2ccsc21 ZINC000096937305 185132960 /nfs/dbraw/zinc/13/29/60/185132960.db2.gz KNUASVYVUUOZOE-UHFFFAOYSA-N 1 2 256.330 4.049 1 0 CIAFLO Nc1ccc2cc(-c3cccc(Cl)c3)ccc2[nH+]1 ZINC000072177693 176334010 /nfs/dbraw/zinc/33/40/10/176334010.db2.gz NGUCVVFVOGTYPE-UHFFFAOYSA-N 1 2 254.720 4.137 1 0 CIAFLO c1cn(C[C@@]2(c3ccccc3)SCc3ccccc32)c[nH+]1 ZINC000005974709 170164845 /nfs/dbraw/zinc/16/48/45/170164845.db2.gz WZLDDHRSDSYVLO-SFHVURJKSA-N 1 2 292.407 4.074 1 0 CIAFLO Cc1cccc(C)c1-c1cccc(-c2[nH+]ccn2C)c1 ZINC000045366055 175362582 /nfs/dbraw/zinc/36/25/82/175362582.db2.gz JSXKDHFQTRNVAA-UHFFFAOYSA-N 1 2 262.356 4.371 1 0 CIAFLO Cc1[nH]c(-c2cccc(CCc3ccccc3)c2)[nH+]c1C ZINC000045369375 175363692 /nfs/dbraw/zinc/36/36/92/175363692.db2.gz GZBXEUGJCDWIIF-UHFFFAOYSA-N 1 2 276.383 4.479 1 0 CIAFLO CCn1c2cc(OC(C)C)ccc2c2cc[nH+]c(C)c21 ZINC000095596334 185015263 /nfs/dbraw/zinc/01/52/63/185015263.db2.gz AQKDGKDKGVXBDK-UHFFFAOYSA-N 1 2 268.360 4.305 1 0 CIAFLO C[C@H](c1ccc2c(c1)Cc1ccccc1-2)n1cc[nH+]c1 ZINC000013907351 170607355 /nfs/dbraw/zinc/60/73/55/170607355.db2.gz QOKBMECMKDLYIV-CYBMUJFWSA-N 1 2 260.340 4.064 1 0 in-vivo CIAFLO C(\c1cc2ccccc2o1)=C1\CCC[NH+]=C1c1cccnc1 ZINC000038543599 174146211 /nfs/dbraw/zinc/14/62/11/174146211.db2.gz PSEKFWQAKWMBCH-NTCAYCPXSA-N 1 2 288.350 4.494 1 0 CIAFLO c1c(-c2ccc3c(c2)CCCC3)[nH+]c2[nH]c3ccccc3n12 ZINC000045245299 175336477 /nfs/dbraw/zinc/33/64/77/175336477.db2.gz AZTANAFGFKALHB-UHFFFAOYSA-N 1 2 287.366 4.361 1 0 CIAFLO CC1=[NH+]CCc2cc(Cl)c(O)cc2N1c1ccccc1 ZINC000045298359 175354601 /nfs/dbraw/zinc/35/46/01/175354601.db2.gz NWKAOPSCLSMEJW-UHFFFAOYSA-N 1 2 286.762 4.158 1 0 CIAFLO C[C@H](c1ccc2oc3ccccc3c2c1)n1cc[nH+]c1 ZINC000096915854 185129583 /nfs/dbraw/zinc/12/95/83/185129583.db2.gz YIKHJOPWKXARCS-GFCCVEGCSA-N 1 2 262.312 4.392 1 0 CIAFLO CCCCn1c2cc(OC)ccc2c2cc[nH+]c(C)c21 ZINC000005838680 170145363 /nfs/dbraw/zinc/14/53/63/170145363.db2.gz ZTHNVHJIFDQKKE-UHFFFAOYSA-N 1 2 268.360 4.307 1 0 in-vitro CIAFLO CC(C)(c1ccc(-c2ccc(F)cc2)cc1)n1cc[nH+]c1 ZINC000040424897 174258906 /nfs/dbraw/zinc/25/89/06/174258906.db2.gz KOBOMOJUISJHTF-UHFFFAOYSA-N 1 2 280.346 4.473 1 0 CIAFLO c1ccc(CNc2cc(-c3ccccc3)cc[nH+]2)cc1 ZINC000045301717 175355108 /nfs/dbraw/zinc/35/51/08/175355108.db2.gz UNEFQWBZHLJYSW-UHFFFAOYSA-N 1 2 260.340 4.361 1 0 CIAFLO Cc1ccc2[nH+]c(-c3ccccc3)c(Cc3ccccn3)n2c1 ZINC000095568151 185010191 /nfs/dbraw/zinc/01/01/91/185010191.db2.gz PPPLNYGGQYYECY-UHFFFAOYSA-N 1 2 299.377 4.296 3 0 CIAFLO Fc1ccc(-n2c(Cn3cc[nH+]c3)cc3ccccc32)cc1 ZINC000095587906 185011889 /nfs/dbraw/zinc/01/18/89/185011889.db2.gz WSSLWHMGJGKKSA-UHFFFAOYSA-N 1 2 291.329 4.014 1 0 CIAFLO Cc1cc(C)cc(Oc2cccc(Cn3cc[nH+]c3)c2)c1 ZINC000095585426 185012109 /nfs/dbraw/zinc/01/21/09/185012109.db2.gz MHJIURMQZKJPSF-UHFFFAOYSA-N 1 2 278.355 4.341 1 0 CIAFLO CCCCCn1c2ccccc2[nH+]c1NCc1ccco1 ZINC000003656456 169906552 /nfs/dbraw/zinc/90/65/52/169906552.db2.gz PBKHHYFLOQJDOQ-UHFFFAOYSA-N 1 2 283.375 4.432 3 0 CIAFLO Clc1ccc([C@@H](c2[nH]cc[nH+]2)c2ccccc2)cc1 ZINC000008382736 170334257 /nfs/dbraw/zinc/33/42/57/170334257.db2.gz NVQRBALHGGLWEY-HNNXBMFYSA-N 1 2 268.747 4.243 3 0 CIAFLO Clc1ccc([C@H](c2[nH]cc[nH+]2)c2ccccc2)cc1 ZINC000008382737 170334317 /nfs/dbraw/zinc/33/43/17/170334317.db2.gz NVQRBALHGGLWEY-OAHLLOKOSA-N 1 2 268.747 4.243 3 0 CIAFLO Cc1ccc(-n2c(Cn3cc[nH+]c3)cc3ccccc32)cc1 ZINC000095592480 185014218 /nfs/dbraw/zinc/01/42/18/185014218.db2.gz VYRYKCAIZWTKHZ-UHFFFAOYSA-N 1 2 287.366 4.184 1 0 CIAFLO Clc1ccc(Cn2c[nH+]cc2-c2ccccc2)cc1 ZINC000045355709 175362131 /nfs/dbraw/zinc/36/21/31/175362131.db2.gz ILEPDNSLDAJTII-UHFFFAOYSA-N 1 2 268.747 4.252 1 0 in-vivo CIAFLO Clc1ccc(COc2cccc(Cn3cc[nH+]c3)c2)cc1 ZINC000095584680 185012998 /nfs/dbraw/zinc/01/29/98/185012998.db2.gz PNHKKCQOSSAOIK-UHFFFAOYSA-N 1 2 298.773 4.164 1 0 CIAFLO Nc1ccc2cc(-c3ccc(Cl)cc3)ccc2[nH+]1 ZINC000072177288 176334330 /nfs/dbraw/zinc/33/43/30/176334330.db2.gz CAWHKPJUIVRGRJ-UHFFFAOYSA-N 1 2 254.720 4.137 1 0 CIAFLO COc1cc2[nH+]ccc(Oc3ccccc3)c2cc1OC ZINC000013859443 170605298 /nfs/dbraw/zinc/60/52/98/170605298.db2.gz ZQNTXGWAYYJCOZ-UHFFFAOYSA-N 1 2 281.311 4.044 1 0 in-vivo CIAFLO C[C@H](c1ccc(-c2ccsc2)cc1)n1cc[nH+]c1 ZINC000029131156 171587949 /nfs/dbraw/zinc/58/79/49/171587949.db2.gz CPEUHVZSVWFLMC-GFCCVEGCSA-N 1 2 254.358 4.221 1 0 in-vivo CIAFLO Fc1cc(F)cc(Nc2[nH]c3cc(Cl)ccc3[nH+]2)c1 ZINC000040380730 174250715 /nfs/dbraw/zinc/25/07/15/174250715.db2.gz DOQNOINMSNUOAJ-UHFFFAOYSA-N 1 2 279.677 4.238 1 0 CIAFLO c1ccc(Nc2c(-c3ccncc3)[nH+]c3ccccn32)cc1 ZINC000040394874 174252979 /nfs/dbraw/zinc/25/29/79/174252979.db2.gz DMFOVCDBOBLTIB-UHFFFAOYSA-N 1 2 286.338 4.140 1 0 CIAFLO CC(C)n1c2ccccc2[nH+]c1[C@@H](C)Cc1ccccn1 ZINC000053298023 519927875 /nfs/dbraw/zinc/92/78/75/519927875.db2.gz BHNXYLGSKMQGJE-AWEZNQCLSA-N 1 2 279.387 4.358 1 0 CIAFLO Cc1ccc2c(N)[nH+]c(-c3c(C)cccc3C)cc2c1 ZINC000064560649 526131565 /nfs/dbraw/zinc/13/15/65/526131565.db2.gz WHBBLEWZBTYLIP-UHFFFAOYSA-N 1 2 262.356 4.409 1 0 CIAFLO c1cn(Cc2c3ccccc3oc2-c2ccccc2)c[nH+]1 ZINC000096911279 185128875 /nfs/dbraw/zinc/12/88/75/185128875.db2.gz IAVPWJWQYKWYGO-UHFFFAOYSA-N 1 2 274.323 4.345 1 0 CIAFLO Cc1cccc(C)c1-c1cccc(-c2c[nH+]cn2C)c1 ZINC000045355535 175362096 /nfs/dbraw/zinc/36/20/96/175362096.db2.gz MTMKKMPRMBGKCH-UHFFFAOYSA-N 1 2 262.356 4.371 1 0 CIAFLO C[C@@H](c1ccc2oc3ccccc3c2c1)n1cc[nH+]c1 ZINC000096915853 185128852 /nfs/dbraw/zinc/12/88/52/185128852.db2.gz YIKHJOPWKXARCS-LBPRGKRZSA-N 1 2 262.312 4.392 1 0 CIAFLO Brc1ccccc1/C(c1ccc[nH]1)=C1\C=CC=[NH+]1 ZINC000096914198 185129427 /nfs/dbraw/zinc/12/94/27/185129427.db2.gz MKZTYWDWTTXCSK-PFONDFGASA-N 1 2 299.171 4.177 1 0 CIAFLO Cc1[nH+]c2c(/C=C\c3ccsc3)cccn2c1C ZINC000029409123 171597513 /nfs/dbraw/zinc/59/75/13/171597513.db2.gz AQYRHTWDXVTZAP-WAYWQWQTSA-N 1 2 254.358 4.183 1 0 CIAFLO Oc1ccc(CNc2cc3c(c[nH+]2)[nH]c2ccccc23)cc1 ZINC000072175481 176334084 /nfs/dbraw/zinc/33/40/84/176334084.db2.gz KVOQUINLRHIYQX-UHFFFAOYSA-N 1 2 289.338 4.034 1 0 CIAFLO Cc1cn(Cc2coc(-c3cccc4ccccc43)n2)c[nH+]1 ZINC000072180210 176334596 /nfs/dbraw/zinc/33/45/96/176334596.db2.gz HZXCORYFILHIHG-UHFFFAOYSA-N 1 2 289.338 4.048 1 0 CIAFLO CC(C)(C)c1ccc(N2CCC(Cc3c[nH]c[nH+]3)CC2)cc1 ZINC000053243529 519034136 /nfs/dbraw/zinc/03/41/36/519034136.db2.gz NBNVWUUSIXACRE-UHFFFAOYSA-N 1 2 297.446 4.166 1 0 CIAFLO Cc1ccc2cc(-c3c(C)cccc3C)[nH+]c(N)c2c1 ZINC000058576064 526223599 /nfs/dbraw/zinc/22/35/99/526223599.db2.gz SZVJGDNOCYFEGD-UHFFFAOYSA-N 1 2 262.356 4.409 1 0 CIAFLO