smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN1c2ccccc2C(=NNc2ccccc2[N+](=O)[O-])C1=O ZINC000095545661 185008433 /nfs/dbraw/zinc/00/84/33/185008433.db2.gz KSXBEFIYNYXYBD-WUKNDPDISA-N 0 0 296.286 4.208 1 10 CICFRN COc1ccc(NN=C2C=CC(=O)c3ncccc32)cc1 ZINC000018096827 170742140 /nfs/dbraw/zinc/74/21/40/170742140.db2.gz LEJMWBSDWKDHTF-HNENSFHCSA-N 0 0 279.299 4.364 1 10 CICFRN CN(C)c1ccc(/C=C/c2ccnc3ccccc23)c(N)c1 ZINC000036381107 172626988 /nfs/dbraw/zinc/62/69/88/172626988.db2.gz QLLNLDSLFPHLTF-BQYQJAHWSA-N 0 0 289.382 4.053 1 10 CICFRN Fc1ccc(F)c(/N=N/Nc2cc(F)ccc2F)c1 ZINC000045315740 175357783 /nfs/dbraw/zinc/35/77/83/175357783.db2.gz RFHCCEBDQBHBJK-UHFFFAOYSA-N 0 0 269.201 4.354 1 10 CICFRN Oc1ccc2cc(-c3ccc(F)cc3)ccc2c1O ZINC000053296669 526354739 /nfs/dbraw/zinc/35/47/39/526354739.db2.gz PUCCAGTUOAEFKS-UHFFFAOYSA-N 0 0 254.260 4.057 1 10 CICFRN CN(C)c1ccc(-c2nc3ccc(F)cc3s2)cc1 ZINC000071296217 176112126 /nfs/dbraw/zinc/11/21/26/176112126.db2.gz KURYQCQHBNVSLU-UHFFFAOYSA-N 0 0 272.348 4.168 1 10 CICFRN CC(C)(C)[C@@H]1Nc2c(F)cc(F)cc2[C@@H]2C=CC[C@@H]21 ZINC000084670719 178911871 /nfs/dbraw/zinc/91/18/71/178911871.db2.gz GSTHJRNHDNVSDF-JRPNMDOOSA-N 0 0 263.331 4.465 1 10 CICFRN CC(=O)Nc1ccc(/N=N/c2cccc(C)c2)cc1 ZINC000006071555 170174368 /nfs/dbraw/zinc/17/43/68/170174368.db2.gz XZMJCRQDLICHHK-ISLYRVAYSA-N 0 0 253.305 4.369 1 10 CICFRN CN1C=C(/N=N/c2c(F)c(F)c(F)c(F)c2F)CCC1 ZINC000040390818 174252425 /nfs/dbraw/zinc/25/24/25/174252425.db2.gz REFPYBDGDHGNSG-VHEBQXMUSA-N 0 0 291.223 4.033 1 10 CICFRN O=C1c2c(-c3ccccc3)csc2-c2ccccc2C1=O ZINC000045286507 175353696 /nfs/dbraw/zinc/35/36/96/175353696.db2.gz MMNLFOIGBHRWFE-UHFFFAOYSA-N 0 0 290.343 4.461 1 10 CICFRN Oc1cccc(-c2ccc(-c3ccc(O)c(O)c3)s2)c1 ZINC000045286654 175354204 /nfs/dbraw/zinc/35/42/04/175354204.db2.gz URXFYOORYZACQY-UHFFFAOYSA-N 0 0 284.336 4.199 1 10 in-vivo CICFRN CN1c2ccccc2C(=NNc2ccccc2[N+](=O)[O-])C1=O ZINC000095545660 185008163 /nfs/dbraw/zinc/00/81/63/185008163.db2.gz KSXBEFIYNYXYBD-MSUUIHNZSA-N 0 0 296.286 4.208 1 10 CICFRN CN(CCF)c1ccc(-c2cc3ccccc3[nH]2)cc1 ZINC000096908584 185127704 /nfs/dbraw/zinc/12/77/04/185127704.db2.gz KQUVPIOTHZQBRX-UHFFFAOYSA-N 0 0 268.335 4.241 1 10 CICFRN Cc1ccc2c3c1C(N=N)C(=O)N3C(C)(C)C=C2C ZINC000101604709 185749434 /nfs/dbraw/zinc/74/94/34/185749434.db2.gz NDWINFPHYMTYQO-UHFFFAOYSA-N 0 0 255.321 4.470 1 10 CICFRN CN1c2c(F)cc(F)cc2[C@@H]2C=CC[C@@H]2[C@@H]1c1cccnc1 ZINC000084668457 135034264 /nfs/dbraw/zinc/03/42/64/135034264.db2.gz YAEPCDBQNNDLJN-KEYYUXOJSA-N 0 0 298.336 4.211 1 10 CICFRN CC(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](c1ccncc1)N2 ZINC000004140569 169937475 /nfs/dbraw/zinc/93/74/75/169937475.db2.gz VWYPUMCAQAMYSF-FCEWJHQRSA-N 0 0 290.366 4.111 1 10 CICFRN CC1(C)CCC[C@]2(C)c3cc(O)c(O)cc3CC[C@H]12 ZINC000014660658 170641506 /nfs/dbraw/zinc/64/15/06/170641506.db2.gz KXJMADAZFTXYKB-NVXWUHKLSA-N 0 0 260.377 4.128 1 10 CICFRN O=[N+]([N-][C@@H]1C=Cc2ccccc21)[C@@H]1C=Cc2ccccc21 ZINC000038142974 174134500 /nfs/dbraw/zinc/13/45/00/174134500.db2.gz RUODKEDNBNKNNX-UELNFNFASA-N 0 0 274.323 4.485 1 10 CICFRN Cn1ccc2c1c1c(cc2-c2ccc(F)nc2)[C@H]2CC[C@@H]1O2 ZINC000072138220 176322642 /nfs/dbraw/zinc/32/26/42/176322642.db2.gz PFZZKXXVHXAPGG-CABCVRRESA-N 0 0 294.329 4.286 1 10 CICFRN O=C1NC(=S)C(=Cc2csc3ccccc23)S1 ZINC000095556185 185008286 /nfs/dbraw/zinc/00/82/86/185008286.db2.gz QCAHNVAFDQSWBE-YHYXMXQVSA-N 0 0 277.395 4.026 1 10 CICFRN CCN(CC)c1ccc(/C=C/c2cc(O)cc(O)c2)cc1 ZINC000095560205 185009483 /nfs/dbraw/zinc/00/94/83/185009483.db2.gz CGJCVPLLFXCTIF-AATRIKPKSA-N 0 0 283.371 4.114 1 10 CICFRN c1ccc(N=NC2=NN(c3ccccc3)CS2)cc1 ZINC000254045155 189995687 /nfs/dbraw/zinc/99/56/87/189995687.db2.gz DVUDRXYYMWNTSA-UHFFFAOYSA-N 0 0 268.345 4.252 3 10 CICFRN Cc1cc2c(c(O)c1O)[C@H](C)CC1=C2[C@@H](C)COC1(C)C ZINC000040392747 174252272 /nfs/dbraw/zinc/25/22/72/174252272.db2.gz YOBSVKZWAVNACF-KOLCDFICSA-N 0 0 288.387 4.112 1 10 CICFRN CCCCCC[C@H](C)OC(=O)/C=C/c1ccc(O)c(O)c1 ZINC000040896007 174429367 /nfs/dbraw/zinc/42/93/67/174429367.db2.gz YMTLMBDYYVYUMW-STRFDMGBSA-N 0 0 292.375 4.013 1 10 CICFRN Fc1cc(F)c2c(c1)[C@H]1C=CC[C@@H]1[C@H](c1ccncc1)N2 ZINC000004004305 567854530 /nfs/dbraw/zinc/85/45/30/567854530.db2.gz YCCPMHCEPDQFSF-XEZPLFJOSA-N 0 0 284.309 4.186 1 10 CICFRN Fc1cc(F)c2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccncc1)N2 ZINC000004004299 567854606 /nfs/dbraw/zinc/85/46/06/567854606.db2.gz YCCPMHCEPDQFSF-WOSRLPQWSA-N 0 0 284.309 4.186 1 10 CICFRN O=C1N=c2ccccc2=C1NNc1ccccc1F ZINC000100645506 185721884 /nfs/dbraw/zinc/72/18/84/185721884.db2.gz PFZNECNEAHORSV-ISLYRVAYSA-N 0 0 255.252 4.428 1 10 CICFRN Cc1nc(N)sc1/N=N\c1ccccc1C(F)(F)F ZINC000006571329 170214143 /nfs/dbraw/zinc/21/41/43/170214143.db2.gz UXQQVMVYHHKNEY-ZCXUNETKSA-N 0 0 286.282 4.468 1 10 CICFRN O=C1c2ccccc2-c2cc(-c3ccccc3)ccc2C1=O ZINC000007089616 170267109 /nfs/dbraw/zinc/26/71/09/170267109.db2.gz FYCOSPPERUDHQX-UHFFFAOYSA-N 0 0 284.314 4.400 3 10 aggregator CICFRN CN1C=C(/N=N/c2cccc(C(F)(F)F)c2)CCC1 ZINC000040403282 174253829 /nfs/dbraw/zinc/25/38/29/174253829.db2.gz RRZLBSKTRKVMBW-ISLYRVAYSA-N 0 0 269.270 4.356 1 10 CICFRN Oc1ccc(/C=C/c2ccc(C(F)(F)F)cc2)cc1O ZINC000040405646 174254128 /nfs/dbraw/zinc/25/41/28/174254128.db2.gz JYLSJNRRLFBCQO-OWOJBTEDSA-N 0 0 280.245 4.287 1 10 CICFRN Fc1ccc(/N=N/Nc2ccc(F)c(F)c2)cc1F ZINC000072178148 176334207 /nfs/dbraw/zinc/33/42/07/176334207.db2.gz ZMVUGGMHSGWYCP-UHFFFAOYSA-N 0 0 269.201 4.354 1 10 CICFRN CN(C)c1ccc(/C=C/c2c(F)cccc2F)cc1 ZINC000068267095 522127488 /nfs/dbraw/zinc/12/74/88/522127488.db2.gz YBJDCOLXJYDHOM-DHZHZOJOSA-N 0 0 259.299 4.201 1 10 CICFRN CN(C)c1ccc(/C=C/c2cc(F)ccc2F)cc1 ZINC000095571836 185010704 /nfs/dbraw/zinc/01/07/04/185010704.db2.gz KHACZSKZRSOZIO-ZZXKWVIFSA-N 0 0 259.299 4.201 1 10 CICFRN CC(=O)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](c1ccncc1)N2 ZINC000004140567 169937520 /nfs/dbraw/zinc/93/75/20/169937520.db2.gz VWYPUMCAQAMYSF-BXWFABGCSA-N 0 0 290.366 4.111 1 10 CICFRN CCCC[NH2+]Cc1cc(Cl)c2ccccc2c1[O-] ZINC000045228690 175334297 /nfs/dbraw/zinc/33/42/97/175334297.db2.gz ONPVNHYERHJWRP-UHFFFAOYSA-N 0 0 263.768 4.089 1 10 CICFRN Oc1ccc(-c2ccc(-c3ccc(O)c(O)c3)s2)cc1 ZINC000045287841 175353983 /nfs/dbraw/zinc/35/39/83/175353983.db2.gz VUJXUXFJKHLITD-UHFFFAOYSA-N 0 0 284.336 4.199 1 10 CICFRN CN1c2ccccc2C(=NNc2ccccc2)C1=O ZINC000004042030 184529839 /nfs/dbraw/zinc/52/98/39/184529839.db2.gz ZZMZWWZMEDLRRF-MSUUIHNZSA-N 0 0 251.289 4.299 1 10 CICFRN CN1C=C(/N=N/c2ccc(Br)cc2)CCC1 ZINC000040914867 174432951 /nfs/dbraw/zinc/43/29/51/174432951.db2.gz TYSFSTQADDRZPG-CCEZHUSRSA-N 0 0 280.169 4.100 1 10 CICFRN Cn1ccc2c1c1c(cc2-c2ccc(F)nc2)[C@@H]2CC[C@H]1O2 ZINC000072138221 176323103 /nfs/dbraw/zinc/32/31/03/176323103.db2.gz PFZZKXXVHXAPGG-LSDHHAIUSA-N 0 0 294.329 4.286 1 10 CICFRN Fc1ccc(/N=N/Nc2ccc(F)cc2F)c(F)c1 ZINC000072178050 176334022 /nfs/dbraw/zinc/33/40/22/176334022.db2.gz RQMOSXPTWTYJPN-UHFFFAOYSA-N 0 0 269.201 4.354 1 10 CICFRN CN(CCF)c1ccc(-c2cc3ccccc3n2C)cc1 ZINC000096908586 185128347 /nfs/dbraw/zinc/12/83/47/185128347.db2.gz IYZMIHYRPFZDIX-UHFFFAOYSA-N 0 0 282.362 4.251 1 10 CICFRN Cc1ccc(C2=NC(=O)/C(=C/c3ccccc3)S2)cc1 ZINC000005600154 170118269 /nfs/dbraw/zinc/11/82/69/170118269.db2.gz GTPGSIOJZRDYST-PTNGSMBKSA-N 0 0 279.364 4.056 1 10 CICFRN Fc1cc(F)c2c(c1)[C@H]1C=CC[C@H]1[C@H](c1ccncc1)N2 ZINC000006015690 170168447 /nfs/dbraw/zinc/16/84/47/170168447.db2.gz YCCPMHCEPDQFSF-ZENOOKHLSA-N 0 0 284.309 4.186 1 10 CICFRN Fc1cc(F)c2c(c1)[C@H]1C=CC[C@@H]1[C@@H](c1ccncc1)N2 ZINC000004004303 567854654 /nfs/dbraw/zinc/85/46/54/567854654.db2.gz YCCPMHCEPDQFSF-HEHGZKQESA-N 0 0 284.309 4.186 1 10 CICFRN Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCC[C@H]2C ZINC000095553928 185008135 /nfs/dbraw/zinc/00/81/35/185008135.db2.gz BOOUTQVXEDNXDK-SECBINFHSA-N 0 0 280.323 4.074 1 10 CICFRN Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCC[C@@H]2C ZINC000095553927 185008361 /nfs/dbraw/zinc/00/83/61/185008361.db2.gz BOOUTQVXEDNXDK-VIFPVBQESA-N 0 0 280.323 4.074 1 10 CICFRN CN(C)c1ccc(/C=C/c2c(F)cc(F)cc2F)cc1 ZINC000095573646 185010139 /nfs/dbraw/zinc/01/01/39/185010139.db2.gz KIGBWQVYIONRAT-VMPITWQZSA-N 0 0 277.289 4.340 1 10 CICFRN CN(C)c1ccc(/C=C/c2c(F)ccc(F)c2F)cc1 ZINC000095576549 185011331 /nfs/dbraw/zinc/01/13/31/185011331.db2.gz DQVWJUVKSTZECA-VMPITWQZSA-N 0 0 277.289 4.340 1 10 CICFRN Nc1nc(-c2ccccc2)c(/N=N\c2cccnc2)s1 ZINC000007167319 170270034 /nfs/dbraw/zinc/27/00/34/170270034.db2.gz NLQPAAQDHWXFGX-HNENSFHCSA-N 0 0 281.344 4.203 1 10 CICFRN CCN(CC)c1ccc(/C=C/c2ccccn2)cc1 ZINC000072136278 176322200 /nfs/dbraw/zinc/32/22/00/176322200.db2.gz KTBLYZLKEZEEIK-DHZHZOJOSA-N 0 0 252.361 4.098 1 10 CICFRN Oc1ccccc1CNc1nccc2c3ccccc3[nH]c21 ZINC000072177337 176334063 /nfs/dbraw/zinc/33/40/63/176334063.db2.gz PSAUBJYVHBRMQU-UHFFFAOYSA-N 0 0 289.338 4.034 1 10 CICFRN Oc1ccccc1CNc1cc2c(cn1)[nH]c1ccccc12 ZINC000072175945 176334104 /nfs/dbraw/zinc/33/41/04/176334104.db2.gz NTCUQRPZMPVMAL-UHFFFAOYSA-N 0 0 289.338 4.034 1 10 CICFRN COc1cccc(NN=C2C=CC(=O)c3ncccc32)c1 ZINC000101791438 185758756 /nfs/dbraw/zinc/75/87/56/185758756.db2.gz URUPFYQLIXKNKR-VHEBQXMUSA-N 0 0 279.299 4.364 1 10 CICFRN O=C1N=c2ccccc2=C1NNc1ccc(F)cc1 ZINC000013120169 170533392 /nfs/dbraw/zinc/53/33/92/170533392.db2.gz ZNURNSSOMKOWIM-ZCXUNETKSA-N 0 0 255.252 4.428 1 10 CICFRN CN(C)c1ccc(OC23CC4CC(CC(C4)C2)C3)cc1 ZINC000039239943 174166970 /nfs/dbraw/zinc/16/69/70/174166970.db2.gz NLKMMFZPHJALOH-UHFFFAOYSA-N 0 0 271.404 4.100 1 10 CICFRN CN(C)c1ccc(/C=C/c2cc3ccc(O)cc3o2)cc1 ZINC000040980259 174445552 /nfs/dbraw/zinc/44/55/52/174445552.db2.gz FUSDLQMTJKMFQT-BJMVGYQFSA-N 0 0 279.339 4.375 1 10 CICFRN CC(C)=C/C=C\c1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000014592806 560101751 /nfs/dbraw/zinc/10/17/51/560101751.db2.gz BIHNBOKNHXYFQJ-ALCCZGGFSA-N 0 0 288.346 4.441 1 10 endogenous,in-man CICFRN CC/C(=C\c1cc(O)cc(O)c1)c1ccc(N(C)C)cc1 ZINC000040394701 174252663 /nfs/dbraw/zinc/25/26/63/174252663.db2.gz PJIKJYBCMUJMFB-NTEUORMPSA-N 0 0 283.371 4.114 1 10 CICFRN Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CC(C)(C)CC2 ZINC000095553621 185007996 /nfs/dbraw/zinc/00/79/96/185007996.db2.gz BSQFTVXGQFJMKH-UHFFFAOYSA-N 0 0 294.350 4.149 1 10 CICFRN Oc1cccc(Oc2ccc(-c3ccc(O)c(O)c3)cc2)c1 ZINC000095574640 185010177 /nfs/dbraw/zinc/01/01/77/185010177.db2.gz RRSBPHJOUDGVIY-UHFFFAOYSA-N 0 0 294.306 4.263 1 10 CICFRN CN(C)c1ccc(/C=C/c2cccc(F)c2F)cc1 ZINC000095577713 185011351 /nfs/dbraw/zinc/01/13/51/185011351.db2.gz UPQBTTKCWOUPRR-RMKNXTFCSA-N 0 0 259.299 4.201 1 10 CICFRN Oc1ccc(-c2ccc(-c3ccc(O)c(O)c3)cc2)cc1 ZINC000096930194 185131990 /nfs/dbraw/zinc/13/19/90/185131990.db2.gz UKRSZCUTIHYTHP-UHFFFAOYSA-N 0 0 278.307 4.137 1 10 CICFRN CN1c2ccccc2C(=NNc2ccc(F)cc2)C1=O ZINC000101638878 185751715 /nfs/dbraw/zinc/75/17/15/185751715.db2.gz QPLYNIJBFPVJLE-ISLYRVAYSA-N 0 0 269.279 4.438 1 10 CICFRN O=C1c2ccccc2-c2nc(Cl)c3ccccc3c21 ZINC000028822017 171576623 /nfs/dbraw/zinc/57/66/23/171576623.db2.gz HOMCJNVRVANJPW-UHFFFAOYSA-N 0 0 265.699 4.100 1 10 CICFRN C/C(=C\c1ccc(O)c(O)c1)c1ccc(Cl)cc1 ZINC000040379107 174249991 /nfs/dbraw/zinc/24/99/91/174249991.db2.gz NDEIFEHSLRCVJN-CSKARUKUSA-N 0 0 260.720 4.312 1 10 CICFRN CC(C)=CCc1c(O)cc(CCc2ccccc2)c(O)c1O ZINC000014649937 560223897 /nfs/dbraw/zinc/22/38/97/560223897.db2.gz QVGJBIAIVBVUMQ-UHFFFAOYSA-N 0 0 298.382 4.097 1 10 biogenic,in-vitro CICFRN CN(CCF)c1ccc(/C=C/c2nc3ccccc3[nH]2)cc1 ZINC000082154754 177924686 /nfs/dbraw/zinc/92/46/86/177924686.db2.gz URVVHNMMUUUGHW-DHZHZOJOSA-N 0 0 295.361 4.139 1 10 CICFRN Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCC(C)(C)C2 ZINC000095552037 185008128 /nfs/dbraw/zinc/00/81/28/185008128.db2.gz XHXGPCKJGGSNRA-UHFFFAOYSA-N 0 0 294.350 4.149 1 10 CICFRN CCCn1c2ccc(O)cc2c(C)c1-c1ccc(O)c(O)c1 ZINC000169348626 188660299 /nfs/dbraw/zinc/66/02/99/188660299.db2.gz RVOCJPPXLPEFQA-UHFFFAOYSA-N 0 0 297.354 4.144 1 10 CICFRN O=[N+]([N-][C@@H]1C=Cc2ccccc21)[C@H]1C=Cc2ccccc21 ZINC000038142976 174134424 /nfs/dbraw/zinc/13/44/24/174134424.db2.gz RUODKEDNBNKNNX-XNYADMQMSA-N 0 0 274.323 4.485 1 10 CICFRN O=[N+]([N-][C@H]1C=Cc2ccccc21)[C@H]1C=Cc2ccccc21 ZINC000038142975 174134619 /nfs/dbraw/zinc/13/46/19/174134619.db2.gz RUODKEDNBNKNNX-IMNNQKJOSA-N 0 0 274.323 4.485 1 10 CICFRN CN1CCC/C1=C\N=N\c1cccc(C(F)(F)F)c1 ZINC000040406756 174254173 /nfs/dbraw/zinc/25/41/73/174254173.db2.gz ISYCRJONWNZOJJ-UEWLYYNHSA-N 0 0 269.270 4.356 1 10 CICFRN Cc1cccc(N=Nc2c[nH]nc2-c2ccco2)c1 ZINC000101678608 185753689 /nfs/dbraw/zinc/75/36/89/185753689.db2.gz LUEQARWVQDBAKP-WUKNDPDISA-N 0 0 252.277 4.394 1 10 CICFRN CCn1c2ccccc2nc1/N=N\c1ccc(OC)cc1 ZINC000101961100 185766202 /nfs/dbraw/zinc/76/62/02/185766202.db2.gz ZZXLVOOTUOGHKY-HNENSFHCSA-N 0 0 280.331 4.480 1 10 CICFRN CN(C)c1ccc(C(S)C(=S)c2ccccc2)cc1 ZINC000005140502 170070581 /nfs/dbraw/zinc/07/05/81/170070581.db2.gz DSKYRGKEEUZVKZ-FOCLMDBBSA-N 0 0 287.453 4.438 2 10 CICFRN CN1CCC/C1=C\N=N\c1cccc(Br)c1 ZINC000040405480 174254003 /nfs/dbraw/zinc/25/40/03/174254003.db2.gz DAZPCHMQKXIKRP-HFCGUZMISA-N 0 0 280.169 4.100 1 10 CICFRN Nc1ccc(OC23CC4C5CC6CC4C(C2)C(C6)C5C3)cc1 ZINC000040465394 174274479 /nfs/dbraw/zinc/27/44/79/174274479.db2.gz AFIYGZQIYYHZSZ-UHFFFAOYSA-N 0 0 295.426 4.108 1 10 CICFRN Cc1cc(N(C)C)ccc1/N=N/c1ccc(N)cc1 ZINC000004085706 567855158 /nfs/dbraw/zinc/85/51/58/567855158.db2.gz LSLZRFFCASZXTC-ISLYRVAYSA-N 0 0 254.337 4.059 1 10 CICFRN