smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Oc1c2ccccc2c2ccc3cccc4ccc1c2c43 ZINC000001661491 560183441 /nfs/dbraw/zinc/18/34/41/560183441.db2.gz MGTMTTGZMPDIQS-UHFFFAOYSA-N 0 0 268.315 5.443 10 5 in-vitro CKBERN O=[N+]([O-])c1ccc2c(ccc3c4ccccc4ccc23)c1 ZINC000001849856 169759912 /nfs/dbraw/zinc/75/99/12/169759912.db2.gz HYNWUPUJMIJKMW-UHFFFAOYSA-N 0 0 273.291 5.054 10 5 CKBERN c1ccc2c(c1)cc1ccc3cccc4c3c1c2[C@H]1O[C@@H]41 ZINC000002001171 560185350 /nfs/dbraw/zinc/18/53/50/560185350.db2.gz ISBWKKKMLFVMHH-VQTJNVASSA-N 0 0 268.315 5.272 10 5 in-vitro CKBERN c1ccc2c(c1)cc1ccc3cccc4c3c1c2[C@@H]1O[C@H]41 ZINC000002001172 560185363 /nfs/dbraw/zinc/18/53/63/560185363.db2.gz ISBWKKKMLFVMHH-UXHICEINSA-N 0 0 268.315 5.272 10 5 in-vitro CKBERN c1cc2ccc3cc4c(c5ccc(c1)c2c35)C=C[C@H]1O[C@@H]41 ZINC000002008434 230367237 /nfs/dbraw/zinc/36/72/37/230367237.db2.gz OLLMQFHYRYHKTD-XLIONFOSSA-N 0 0 268.315 5.051 10 5 in-man CKBERN c1cc2ccc3cc4c(c5ccc(c1)c2c35)C=C[C@@H]1O[C@H]41 ZINC000002008436 230367203 /nfs/dbraw/zinc/36/72/03/230367203.db2.gz OLLMQFHYRYHKTD-FXAWDEMLSA-N 0 0 268.315 5.051 10 5 in-man CKBERN Nc1c2ccccc2c2ccc3cccc4ccc1c2c43 ZINC000002037018 169770298 /nfs/dbraw/zinc/77/02/98/169770298.db2.gz CZURZERLMHKKGV-UHFFFAOYSA-N 0 0 267.331 5.319 10 5 CKBERN O=[N+]([O-])c1ccc2c3ccccc3c3cccc4ccc1c2c43 ZINC000002383036 169789222 /nfs/dbraw/zinc/78/92/22/169789222.db2.gz KUIZRZFISMTDJY-UHFFFAOYSA-N 0 0 297.313 5.645 10 5 CKBERN Cc1ccc2c(Cl)c3cc(C)ccc3c(Cl)c2c1 ZINC000002525889 560187320 /nfs/dbraw/zinc/18/73/20/560187320.db2.gz MSPFHAUJGCSBSJ-UHFFFAOYSA-N 0 0 275.178 5.917 10 5 in-vitro CKBERN c1ccc2c(c1)oc1cc3c(cc12)oc1ccccc13 ZINC000002583669 169813837 /nfs/dbraw/zinc/81/38/37/169813837.db2.gz RVAFAAJAGUSYCC-UHFFFAOYSA-N 0 0 258.276 5.485 10 5 CKBERN Oc1cc2ccc3cc4ccccc4c4ccc(c1)c2c34 ZINC000004655110 560199532 /nfs/dbraw/zinc/19/95/32/560199532.db2.gz KAXJMEFTXJWMLE-UHFFFAOYSA-N 0 0 268.315 5.443 10 5 in-vitro CKBERN Oc1ccc2cc3ccc4cccc5ccc(c2c1)c3c45 ZINC000004655178 567858630 /nfs/dbraw/zinc/85/86/30/567858630.db2.gz OBBBXCAFTKLFGZ-UHFFFAOYSA-N 0 0 268.315 5.443 10 5 in-vitro CKBERN Oc1ccc2c(c1)cc1ccc3cccc4ccc2c1c34 ZINC000004655179 560199514 /nfs/dbraw/zinc/19/95/14/560199514.db2.gz OWEZWMDNHHTXJU-UHFFFAOYSA-N 0 0 268.315 5.443 10 5 in-vitro CKBERN Oc1cccc2c1cc1ccc3cccc4ccc2c1c34 ZINC000004655180 560199475 /nfs/dbraw/zinc/19/94/75/560199475.db2.gz CNQAYISXCZTDQX-UHFFFAOYSA-N 0 0 268.315 5.443 10 5 in-vitro CKBERN Oc1cc2cccc3ccc4c5ccccc5cc1c4c32 ZINC000004655181 560199563 /nfs/dbraw/zinc/19/95/63/560199563.db2.gz ZQOKZAPJXRMEJW-UHFFFAOYSA-N 0 0 268.315 5.443 10 5 in-vitro CKBERN Oc1cc2cc3ccccc3c3ccc4cccc1c4c23 ZINC000004655182 169993871 /nfs/dbraw/zinc/99/38/71/169993871.db2.gz URKORCVBWWKYKY-UHFFFAOYSA-N 0 0 268.315 5.443 10 5 in-vitro CKBERN Oc1cc2c3ccccc3cc3ccc4cccc1c4c32 ZINC000004655183 560199582 /nfs/dbraw/zinc/19/95/82/560199582.db2.gz XWSLTTWKRKWHAT-UHFFFAOYSA-N 0 0 268.315 5.443 10 5 in-vitro CKBERN Oc1cc2cccc3ccc4cc5ccccc5c1c4c32 ZINC000004655184 560199617 /nfs/dbraw/zinc/19/96/17/560199617.db2.gz JATVWVYVLWEYNL-UHFFFAOYSA-N 0 0 268.315 5.443 10 5 in-vitro CKBERN Oc1cccc2cc3ccc4cccc5ccc(c12)c3c45 ZINC000004655185 560199591 /nfs/dbraw/zinc/19/95/91/560199591.db2.gz ANHMWNGBSJFXSA-UHFFFAOYSA-N 0 0 268.315 5.443 10 5 in-vitro CKBERN CC(=O)c1cc2cccc3c4ccccc4c4cccc1c4c23 ZINC000005167571 170073201 /nfs/dbraw/zinc/07/32/01/170073201.db2.gz HIHZAFZPEKOQLW-UHFFFAOYSA-N 0 0 294.353 5.940 10 5 CKBERN CC(C)Cc1ccnc2c1ccc1c(CC(C)C)ccnc12 ZINC000005284677 170082896 /nfs/dbraw/zinc/08/28/96/170082896.db2.gz OQSFSLKUKVPVPJ-UHFFFAOYSA-N 0 0 292.426 5.180 10 5 CKBERN CCCC(=O)c1ccc2ccc3cccc4ccc1c2c34 ZINC000005308060 170084738 /nfs/dbraw/zinc/08/47/38/170084738.db2.gz HCPUFGVIMIGHED-UHFFFAOYSA-N 0 0 272.347 5.567 10 5 CKBERN CCCCc1ccc2[nH]c3c(ccc4ccccc34)c2c1 ZINC000005310398 170084739 /nfs/dbraw/zinc/08/47/39/170084739.db2.gz YVPPLLWDRILJAT-UHFFFAOYSA-N 0 0 273.379 5.817 10 5 CKBERN CCCc1c(C)cnc2c1ccc1c(CCC)c(C)cnc12 ZINC000005311226 170084904 /nfs/dbraw/zinc/08/49/04/170084904.db2.gz DGFQWCADBZUDPH-UHFFFAOYSA-N 0 0 292.426 5.305 10 5 CKBERN CN(C)c1ccc(-c2nc3ccccc3c3ccccc32)cc1 ZINC000005328741 170085862 /nfs/dbraw/zinc/08/58/62/170085862.db2.gz GUNJAKUTKIFMFJ-UHFFFAOYSA-N 0 0 298.389 5.121 10 5 CKBERN Cc1ccc(-c2nc3ccccc3c3cc(C)ccc32)cc1 ZINC000005330913 170086282 /nfs/dbraw/zinc/08/62/82/170086282.db2.gz KQEFTGCNCXHPJC-UHFFFAOYSA-N 0 0 283.374 5.672 10 5 CKBERN Cn1c2ccc3ccccc3c2c2c1ccc1ccccc21 ZINC000005420404 170097219 /nfs/dbraw/zinc/09/72/19/170097219.db2.gz SBOZXXIZLLMJJG-UHFFFAOYSA-N 0 0 281.358 5.638 10 5 CKBERN Clc1cccc2ccc3c4ccccc4[nH]c3c12 ZINC000005518067 170107188 /nfs/dbraw/zinc/10/71/88/170107188.db2.gz IODMEDLYHBCMBL-UHFFFAOYSA-N 0 0 251.716 5.128 10 5 CKBERN c1ccc2c3sc4c(ccc5ccccc45)c3ccc2c1 ZINC000005669562 170126077 /nfs/dbraw/zinc/12/60/77/170126077.db2.gz RHACEINAFSEPBJ-UHFFFAOYSA-N 0 0 284.383 6.361 10 5 CKBERN COc1ccc2ccc3c4ccccc4cc4ccc1c2c43 ZINC000005734051 170135343 /nfs/dbraw/zinc/13/53/43/170135343.db2.gz YVMDKKLTTOBGIC-UHFFFAOYSA-N 0 0 282.342 5.746 10 5 in-vitro CKBERN C[C@H](O)c1c2ccccc2c2ccc3cccc4ccc1c2c34 ZINC000005763305 170138425 /nfs/dbraw/zinc/13/84/25/170138425.db2.gz PUSCZGPNNARBNH-ZDUSSCGKSA-N 0 0 296.369 5.791 10 5 CKBERN O=[N+]([O-])c1ccc2ccc3c4ccccc4cc4ccc1c2c43 ZINC000005935129 170158083 /nfs/dbraw/zinc/15/80/83/170158083.db2.gz CQIJHYPCKYZMIV-UHFFFAOYSA-N 0 0 297.313 5.645 10 5 CKBERN Oc1ccc2ccc3cc4ccccc4c4ccc1c2c34 ZINC000005935140 170157752 /nfs/dbraw/zinc/15/77/52/170157752.db2.gz GPIRWWPRDKGKPS-UHFFFAOYSA-N 0 0 268.315 5.443 10 5 CKBERN O=[N+]([O-])c1ccc2ccc3cc4ccccc4c4ccc1c2c34 ZINC000005935141 170157630 /nfs/dbraw/zinc/15/76/30/170157630.db2.gz ICKISBPYFVBVQG-UHFFFAOYSA-N 0 0 297.313 5.645 10 5 CKBERN c1cc2ccc3nc4cccc5ccc6nc(c1)c2c3c6c54 ZINC000006094651 170175499 /nfs/dbraw/zinc/17/54/99/170175499.db2.gz QJFHKSYOIDHBGD-UHFFFAOYSA-N 0 0 278.314 5.118 10 5 CKBERN O=[N+]([O-])c1cc2c(cc3ccc4cccc5ccc2c3c45)o1 ZINC000006094766 170175657 /nfs/dbraw/zinc/17/56/57/170175657.db2.gz WHFLEYTWERSAMD-UHFFFAOYSA-N 0 0 287.274 5.238 10 5 CKBERN O=[N+]([O-])c1cc2cc3ccc4cccc5ccc(c2o1)c3c45 ZINC000006094784 170175807 /nfs/dbraw/zinc/17/58/07/170175807.db2.gz VEKWHWNJPFDOBV-UHFFFAOYSA-N 0 0 287.274 5.238 10 5 CKBERN O=[N+]([O-])c1cc2ccc3ccc4cccc5cc1c2c3c45 ZINC000006094843 170175886 /nfs/dbraw/zinc/17/58/86/170175886.db2.gz SQAFYTHBQZQFLZ-UHFFFAOYSA-N 0 0 271.275 5.083 10 5 CKBERN Oc1ccc2ccc3c4ccccc4c(O)c4ccc1c2c43 ZINC000006117900 170177269 /nfs/dbraw/zinc/17/72/69/170177269.db2.gz MNYTULBCYDHGOF-UHFFFAOYSA-N 0 0 284.314 5.148 10 5 CKBERN c1ccc2c(c1)c1ccccc1c1cc3cnccc3cc21 ZINC000006117971 170177445 /nfs/dbraw/zinc/17/74/45/170177445.db2.gz SOXFSTWNHNPRCA-UHFFFAOYSA-N 0 0 279.342 5.694 10 5 CKBERN O=[N+]([O-])C1=Cc2c3c1cc1ccccc1c3cc1ccccc21 ZINC000006118148 170177273 /nfs/dbraw/zinc/17/72/73/170177273.db2.gz HDQFZOSJSIKPFA-UHFFFAOYSA-N 0 0 297.313 5.234 10 5 CKBERN O=[N+]([O-])c1cc2ccccc2c2ccc3ccccc3c21 ZINC000006118327 170177119 /nfs/dbraw/zinc/17/71/19/170177119.db2.gz QLZJJKYYXIPEGC-UHFFFAOYSA-N 0 0 273.291 5.054 10 5 CKBERN O=[N+]([O-])C1=Cc2c3c1cccc3cc1ccc3ccccc3c21 ZINC000006118358 170177399 /nfs/dbraw/zinc/17/73/99/170177399.db2.gz DJNIJXQGIPMODC-UHFFFAOYSA-N 0 0 297.313 5.234 10 5 CKBERN O=[N+]([O-])C1=Cc2c3c1cccc3cc1c2ccc2ccccc21 ZINC000006118497 170177435 /nfs/dbraw/zinc/17/74/35/170177435.db2.gz GXXSOQPZXAEZHH-UHFFFAOYSA-N 0 0 297.313 5.234 10 5 CKBERN O=[N+]([O-])c1ccc2c3c(cccc31)-c1cc3ccccc3cc1-2 ZINC000006118814 170177192 /nfs/dbraw/zinc/17/71/92/170177192.db2.gz SOJSECJEJPKNFV-UHFFFAOYSA-N 0 0 297.313 5.549 10 5 CKBERN O=[N+]([O-])C1=Cc2cc3cc4ccccc4cc3c3cccc1c23 ZINC000006118939 170177398 /nfs/dbraw/zinc/17/73/98/170177398.db2.gz QGFCPLWCJSTRSV-UHFFFAOYSA-N 0 0 297.313 5.234 10 5 CKBERN Cc1ccc2c(ccc3cc(C(C)C)c(O)cc32)c1C ZINC000006523021 170209294 /nfs/dbraw/zinc/20/92/94/170209294.db2.gz ZMSKUQUFEKLXGK-UHFFFAOYSA-N 0 0 264.368 5.439 10 5 biogenic,in-vitro CKBERN COc1cc2c(ccc3c(C)c(C)ccc32)cc1C(C)C ZINC000006523022 170209271 /nfs/dbraw/zinc/20/92/71/170209271.db2.gz QSZDTCGHFRXGFB-UHFFFAOYSA-N 0 0 278.395 5.742 10 5 in-vitro CKBERN c1ccc2c(c1)cc(-c1cccnc1)c1ccccc21 ZINC000013674478 170576186 /nfs/dbraw/zinc/57/61/86/170576186.db2.gz PNVGXPZDAYDCKZ-UHFFFAOYSA-N 0 0 255.320 5.055 10 5 in-vivo CKBERN Nc1cccc2c1cc1ccc3cccc4ccc2c1c34 ZINC000022048071 171350729 /nfs/dbraw/zinc/35/07/29/171350729.db2.gz CYLGRLTVDYSTRG-UHFFFAOYSA-N 0 0 267.331 5.319 10 5 in-vitro CKBERN O=[N+]([O-])c1ccccc1N(c1ccccc1)c1ccccc1 ZINC000022064921 171351803 /nfs/dbraw/zinc/35/18/03/171351803.db2.gz AEPMPJYRISCFKK-UHFFFAOYSA-N 0 0 290.322 5.065 10 5 in-vitro CKBERN c1ccc2c(c1)ccc1nc3c(ccc4c3CCCC4)cc12 ZINC000022066821 171352011 /nfs/dbraw/zinc/35/20/11/171352011.db2.gz LUBXPQHUZPTKSQ-UHFFFAOYSA-N 0 0 283.374 5.420 10 5 in-vitro CKBERN O=[N+]([O-])C1=Cc2cccc3c2c1cc1cc2ccccc2cc13 ZINC000027875940 171535554 /nfs/dbraw/zinc/53/55/54/171535554.db2.gz PIDVUZSFXWIJPU-UHFFFAOYSA-N 0 0 297.313 5.234 10 5 CKBERN CCCCCC[C@@H](C)Nc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000037061006 172925147 /nfs/dbraw/zinc/92/51/47/172925147.db2.gz ZDQJVHIMPDJHRY-LLVKDONJSA-N 0 0 284.787 5.019 10 5 CKBERN CCCCCC[C@H](C)Nc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000037061007 172924937 /nfs/dbraw/zinc/92/49/37/172924937.db2.gz ZDQJVHIMPDJHRY-NSHDSACASA-N 0 0 284.787 5.019 10 5 CKBERN O=C(c1ccc2ccc3cccc4ccc1c2c34)C(F)(F)F ZINC000038982690 174161145 /nfs/dbraw/zinc/16/11/45/174161145.db2.gz ZSOLGSRXUCXTAQ-UHFFFAOYSA-N 0 0 298.263 5.329 10 5 CKBERN C1=Cc2c3c1cccc3cc1c2ccc2ccccc21 ZINC000043411675 570301787 /nfs/dbraw/zinc/30/17/87/570301787.db2.gz OSKRAISUPBTHCP-UHFFFAOYSA-N 0 0 252.316 5.630 10 5 in-vitro CKBERN Cc1c2cccc3c2c(c2ccc4ccccc4c21)CC3 ZINC000043677122 175088364 /nfs/dbraw/zinc/08/83/64/175088364.db2.gz PCOGMMKGBNBIQC-UHFFFAOYSA-N 0 0 268.359 5.553 10 5 CKBERN Cc1c2ccccc2c(C)c2c1ccc1c2CCCC1 ZINC000043834437 175115220 /nfs/dbraw/zinc/11/52/20/175115220.db2.gz URVUETLPSZQMCM-UHFFFAOYSA-N 0 0 260.380 5.489 10 5 CKBERN Cc1c2ccccc2c(C)c2c1ccc1c2CCC=C1 ZINC000044280683 175158770 /nfs/dbraw/zinc/15/87/70/175158770.db2.gz FOLBQIIBISWEKI-UHFFFAOYSA-N 0 0 258.364 5.569 10 5 CKBERN Cc1ccc2c(Cl)c3ccccc3c(Cl)c2c1 ZINC000065740163 184569253 /nfs/dbraw/zinc/56/92/53/184569253.db2.gz HTOMZQOCAIGICG-UHFFFAOYSA-N 0 0 261.151 5.608 10 5 in-vitro CKBERN Cc1cc(-c2ccccc2)cc2cc3ccccc3cc12 ZINC000067734080 526041311 /nfs/dbraw/zinc/04/13/11/526041311.db2.gz FJNDRCKPWBQNQL-UHFFFAOYSA-N 0 0 268.359 5.968 10 5 CKBERN Cc1c(C)c2c3ccccc3ccc2c2ccccc12 ZINC000072170648 176333021 /nfs/dbraw/zinc/33/30/21/176333021.db2.gz SDOJHDGZFOGOFD-UHFFFAOYSA-N 0 0 256.348 5.763 10 5 CKBERN O=Cc1ccc(-c2c3ccccc3cc3ccccc32)cc1 ZINC000077034514 177156891 /nfs/dbraw/zinc/15/68/91/177156891.db2.gz ZPJWKNWQEOWWRE-UHFFFAOYSA-N 0 0 282.342 5.473 10 5 CKBERN C1=Cc2c3c1cc1ccccc1c3cc1ccccc21 ZINC000077272312 177247171 /nfs/dbraw/zinc/24/71/71/177247171.db2.gz YPMKRLARTMANBR-UHFFFAOYSA-N 0 0 252.316 5.630 10 5 CKBERN CCc1cccc2c1ccc1c3ccccc3ccc21 ZINC000077292282 177250117 /nfs/dbraw/zinc/25/01/17/177250117.db2.gz TWOSGOLFNJPHJX-UHFFFAOYSA-N 0 0 256.348 5.709 10 5 in-vitro CKBERN Cc1ccc2ccc3cc4cc(C(C)C)ccc4cc3c2c1 ZINC000077301481 177250806 /nfs/dbraw/zinc/25/08/06/177250806.db2.gz FRJARKBQSCFUKS-UHFFFAOYSA-N 0 0 284.402 6.578 10 5 in-vitro CKBERN Cc1coc2c1c1ocnc1c1c2ccc2c(C)cccc21 ZINC000085948831 179203741 /nfs/dbraw/zinc/20/37/41/179203741.db2.gz ZBXNXVRDRXYXHY-UHFFFAOYSA-N 0 0 287.318 5.497 10 5 CKBERN c1ccc2c(c1)Cc1ccc3ccc4ccccc4c3c1-2 ZINC000090755144 180036567 /nfs/dbraw/zinc/03/65/67/180036567.db2.gz FMBIUNYFMCJJEE-UHFFFAOYSA-N 0 0 266.343 5.564 10 5 CKBERN Cc1ccc2ccc3cc4c(ccc5ccccc54)cc3c2c1 ZINC000095811419 185029259 /nfs/dbraw/zinc/02/92/59/185029259.db2.gz OKVUWFFXNPQIPB-UHFFFAOYSA-N 0 0 292.381 6.608 10 5 CKBERN Cc1cc2ccccc2c2c(C)cc3ccccc3c12 ZINC000095818211 185028722 /nfs/dbraw/zinc/02/87/22/185028722.db2.gz XNZPTUHWIUJQKB-UHFFFAOYSA-N 0 0 256.348 5.763 10 5 CKBERN c1ccc2c(c1)Cc1c3ccccc3c3ccccc3c1C2 ZINC000095842089 185029879 /nfs/dbraw/zinc/02/98/79/185029879.db2.gz KLFMBPASUWJAGD-UHFFFAOYSA-N 0 0 280.370 5.488 10 5 CKBERN O=[N+]([O-])c1ccccc1Oc1ccccc1C1CCCCC1 ZINC000095932287 185032575 /nfs/dbraw/zinc/03/25/75/185032575.db2.gz PCZBQUIOWBIOCV-UHFFFAOYSA-N 0 0 297.354 5.435 10 5 CKBERN c1ccc2c(c1)ccc1cc3c4c(cccc4c12)CCC3 ZINC000095933078 185032342 /nfs/dbraw/zinc/03/23/42/185032342.db2.gz CQBUZOZBDTVHSL-UHFFFAOYSA-N 0 0 268.359 5.635 10 5 CKBERN Clc1cc(Cl)c2cc3c(ccc4ccccc43)cc2c1 ZINC000104831437 186026771 /nfs/dbraw/zinc/02/67/71/186026771.db2.gz UJYFBCRKAVJNHV-UHFFFAOYSA-N 0 0 297.184 6.453 10 5 CKBERN Brc1cc2ccc3cccc4ccc(c1)c2c34 ZINC000104832186 186026942 /nfs/dbraw/zinc/02/69/42/186026942.db2.gz FQVOKXARZCJTIT-UHFFFAOYSA-N 0 0 281.152 5.347 10 5 CKBERN COc1c(C)cc(C)c2ccc3c(C)cc(C)c(OC)c3c21 ZINC000104836079 186027195 /nfs/dbraw/zinc/02/71/95/186027195.db2.gz SNSDYOOUCIZWLL-UHFFFAOYSA-N 0 0 294.394 5.244 10 5 CKBERN