smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name c1ccc2c(c1)-c1cccc3c1c-2cc1cc2ccccc2cc13 ZINC000002558797 180935377 /nfs/dbraw/zinc/93/53/77/180935377.db2.gz SCQIPRLBRNOUOX-UHFFFAOYSA-N 0 0 302.376 6.794 10 5 DKBERN c1ccc2cc3c(cc2c1)-c1cccc2c1c-3cc1ccccc12 ZINC000002558801 180935283 /nfs/dbraw/zinc/93/52/83/180935283.db2.gz JKKWIMTZWPKTTI-UHFFFAOYSA-N 0 0 302.376 6.794 10 5 DKBERN c1ccc2c(c1)-c1cccc3c1c-2cc1c2ccccc2ccc31 ZINC000002572491 180936640 /nfs/dbraw/zinc/93/66/40/180936640.db2.gz LFGDHICYJIULAO-UHFFFAOYSA-N 0 0 302.376 6.794 10 5 in-vitro DKBERN Cc1cc(-c2ccc(N(C)C)cc2)nc2ccc3ccccc3c12 ZINC000003047736 563321102 /nfs/dbraw/zinc/32/11/02/563321102.db2.gz BBXOLXHRNKRKCM-UHFFFAOYSA-N 0 0 312.416 5.429 10 5 DKBERN CC(C)CCc1ccnc2c1ccc1c(CCC(C)C)ccnc12 ZINC000005284531 181226709 /nfs/dbraw/zinc/22/67/09/181226709.db2.gz HCYHOACSXIQQMO-UHFFFAOYSA-N 0 0 320.480 5.960 10 5 DKBERN CCCCCc1ccnc2c1ccc1c(CCCCC)ccnc12 ZINC000005309000 181228415 /nfs/dbraw/zinc/22/84/15/181228415.db2.gz XGUCZWNWAFULSG-UHFFFAOYSA-N 0 0 320.480 6.248 10 5 DKBERN COc1ccc(-c2nc3ccccc3c3cc(OC)ccc32)cc1 ZINC000005330227 181230118 /nfs/dbraw/zinc/23/01/18/181230118.db2.gz YIZTVLKHGODHPN-UHFFFAOYSA-N 0 0 315.372 5.072 10 5 DKBERN c1nc2c(c3ccccc3c3ccccc23)n1Cc1ccccc1 ZINC000005331743 181230207 /nfs/dbraw/zinc/23/02/07/181230207.db2.gz PEHPGSXKADAASF-UHFFFAOYSA-N 0 0 308.384 5.391 10 5 DKBERN c1ccc(-c2nc3ccccc3c3ccc4ccccc4c32)cc1 ZINC000005332046 181230366 /nfs/dbraw/zinc/23/03/66/181230366.db2.gz QBNATUXVTJQEOP-UHFFFAOYSA-N 0 0 305.380 6.208 10 5 DKBERN Clc1cc2ccccc2c2c1[nH]c1ccc3ccccc3c12 ZINC000005518528 181252270 /nfs/dbraw/zinc/25/22/70/181252270.db2.gz URKXCXJUXQOFCE-UHFFFAOYSA-N 0 0 301.776 6.281 10 5 DKBERN O=[N+]([O-])c1ccc2ccc3c4c(cc5ccc1c2c53)CCCC4 ZINC000005845512 181289417 /nfs/dbraw/zinc/28/94/17/181289417.db2.gz GMGGMXJWIUFFNB-UHFFFAOYSA-N 0 0 301.345 5.371 10 5 DKBERN O=[N+]([O-])c1ccc2ccc3cc4c(c5ccc1c2c35)CCCC4 ZINC000005845678 181289165 /nfs/dbraw/zinc/28/91/65/181289165.db2.gz GZPLNLYPOUPYOX-UHFFFAOYSA-N 0 0 301.345 5.371 10 5 DKBERN O=[N+]([O-])c1cccc(Oc2ccc(C(F)(F)F)cc2Cl)c1 ZINC000006092518 181312134 /nfs/dbraw/zinc/31/21/34/181312134.db2.gz WOFCZGIIFWLEEU-UHFFFAOYSA-N 0 0 317.650 5.059 10 5 DKBERN O=[N+]([O-])c1ccc2c3c(c4cccc5ccc1c2c54)CCCC3 ZINC000006094609 181312023 /nfs/dbraw/zinc/31/20/23/181312023.db2.gz NFWVIOMLXPIISE-UHFFFAOYSA-N 0 0 301.345 5.371 10 5 DKBERN O=[N+]([O-])c1c2ccc3cccc4ccc(c5c1CCCC5)c2c43 ZINC000006094631 181312189 /nfs/dbraw/zinc/31/21/89/181312189.db2.gz PEWFNAORWLNPHN-UHFFFAOYSA-N 0 0 301.345 5.371 10 5 DKBERN O=[N+]([O-])c1ccc2ccc3cccc4c5c(c1c2c34)CCCC5 ZINC000006094805 181311825 /nfs/dbraw/zinc/31/18/25/181311825.db2.gz KVTWJUNKDRKCGV-UHFFFAOYSA-N 0 0 301.345 5.371 10 5 DKBERN O=[N+]([O-])c1ccc2oc(-c3ccc(C4CCCCC4)cc3)nc2c1 ZINC000006221940 181321138 /nfs/dbraw/zinc/32/11/38/181321138.db2.gz YRRIAABFUKCXQT-UHFFFAOYSA-N 0 0 322.364 5.451 10 5 DKBERN OCc1ccc(Sc2c3ccccc3nc3ccccc32)cc1 ZINC000013603439 181867639 /nfs/dbraw/zinc/86/76/39/181867639.db2.gz WAKHBKOFPYWXCW-UHFFFAOYSA-N 0 0 317.413 5.032 10 5 DKBERN C[C@@H](Nc1cc(Cl)cc(Cl)c1)c1cccc([N+](=O)[O-])c1 ZINC000019232730 182110253 /nfs/dbraw/zinc/11/02/53/182110253.db2.gz NLMMNRLTBNEHBU-SECBINFHSA-N 0 0 311.168 5.075 10 5 DKBERN C[C@H](Nc1cc(Cl)cc(Cl)c1)c1cccc([N+](=O)[O-])c1 ZINC000019232732 182110431 /nfs/dbraw/zinc/11/04/31/182110431.db2.gz NLMMNRLTBNEHBU-VIFPVBQESA-N 0 0 311.168 5.075 10 5 DKBERN C[C@@H](Nc1ccccc1[N+](=O)[O-])c1ccc(Cl)cc1Cl ZINC000019983293 182173921 /nfs/dbraw/zinc/17/39/21/182173921.db2.gz ZUKIWCBSIHSMLX-SECBINFHSA-N 0 0 311.168 5.075 10 5 DKBERN C[C@H](Nc1ccccc1[N+](=O)[O-])c1ccc(Cl)cc1Cl ZINC000019983297 182173658 /nfs/dbraw/zinc/17/36/58/182173658.db2.gz ZUKIWCBSIHSMLX-VIFPVBQESA-N 0 0 311.168 5.075 10 5 DKBERN c1ccc(CSc2c3ccccc3nc3ccccc32)cc1 ZINC000032106112 563832131 /nfs/dbraw/zinc/83/21/31/563832131.db2.gz SEETYRNBSCPUGB-UHFFFAOYSA-N 0 0 301.414 5.680 10 5 DKBERN O=[N+]([O-])c1sc2ccc(Cl)cc2c1Nc1ccc(F)cc1 ZINC000033894243 182725735 /nfs/dbraw/zinc/72/57/35/182725735.db2.gz GSOBTPZMZQWOQV-UHFFFAOYSA-N 0 0 322.748 5.346 10 5 DKBERN Clc1ccc2c(c1)sc1c3ccc(Cl)cc3sc21 ZINC000036612319 182827575 /nfs/dbraw/zinc/82/75/75/182827575.db2.gz OVHLNXRHESZRDX-UHFFFAOYSA-N 0 0 309.242 6.576 10 5 DKBERN O=[N+]([O-])c1ccc(Cl)c(CSc2ccccc2Cl)c1 ZINC000036964976 182855734 /nfs/dbraw/zinc/85/57/34/182855734.db2.gz DYASHBCRZITBLF-UHFFFAOYSA-N 0 0 314.193 5.194 10 5 DKBERN O=[N+]([O-])c1ccc(Cl)c(CSc2ccc(Cl)cc2)c1 ZINC000037404347 182887520 /nfs/dbraw/zinc/88/75/20/182887520.db2.gz FSUSZHRGECJEQE-UHFFFAOYSA-N 0 0 314.193 5.194 10 5 DKBERN OCCCc1ccc2c3cccc4cccc(c5cccc1c52)c43 ZINC000038304688 182997740 /nfs/dbraw/zinc/99/77/40/182997740.db2.gz ZEUGKYUPZAKGLN-UHFFFAOYSA-N 0 0 310.396 5.662 10 5 DKBERN O=[N+]([O-])c1ccc(-c2c3ccccc3[nH]c2-c2ccccc2)cc1 ZINC000038844512 183011494 /nfs/dbraw/zinc/01/14/94/183011494.db2.gz AQBBAPDVKBRSFU-UHFFFAOYSA-N 0 0 314.344 5.410 10 5 DKBERN O=C(c1ccccc1)c1ccc2ccc3cccc4ccc1c2c34 ZINC000039369751 183016996 /nfs/dbraw/zinc/01/69/96/183016996.db2.gz FGCOCPAQFSREBF-UHFFFAOYSA-N 0 0 306.364 5.815 10 5 DKBERN c1ccc2c(c1)-c1cccc3cc4c(ccc5ccccc54)c-2c13 ZINC000070667143 190909424 /nfs/dbraw/zinc/90/94/24/190909424.db2.gz ZUAGUFSITPHNKC-UHFFFAOYSA-N 0 0 302.376 6.794 10 5 in-vitro DKBERN c1ccc2c(c1)ccc1c3ccc4cccc5ccc(cc21)c3c54 ZINC000078950757 185134489 /nfs/dbraw/zinc/13/44/89/185134489.db2.gz VOIIGLOUBINLKK-UHFFFAOYSA-N 0 0 302.376 6.890 10 5 DKBERN Cc1coc2c1c1oc(C)nc1c1c2ccc2c(C)cccc21 ZINC000085948833 192541518 /nfs/dbraw/zinc/54/15/18/192541518.db2.gz IVRVVMSJCWUYKG-UHFFFAOYSA-N 0 0 301.345 5.806 10 5 biogenic DKBERN c1ccc2cc(-c3ccc4cc5ccccc5cc4c3)ccc2c1 ZINC000087493219 185226826 /nfs/dbraw/zinc/22/68/26/185226826.db2.gz RXPZCMJAIDYEDE-UHFFFAOYSA-N 0 0 304.392 6.813 10 5 DKBERN O=[N+]([O-])c1ccc(-c2oc3ccccc3c2C(F)(F)F)cc1 ZINC000090367426 185292931 /nfs/dbraw/zinc/29/29/31/185292931.db2.gz HOMZBZROVXEHEE-UHFFFAOYSA-N 0 0 307.227 5.027 10 5 DKBERN COc1cccc([C@H](O)c2cc3ccccc3c3ccccc32)c1 ZINC000098177876 193791577 /nfs/dbraw/zinc/79/15/77/193791577.db2.gz ZNVIKOXIUZHPPZ-QFIPXVFZSA-N 0 0 314.384 5.083 10 5 DKBERN Clc1cc(Cl)c2ccc3c(Cl)cc(Cl)nc3c2n1 ZINC000261508285 203074074 /nfs/dbraw/zinc/07/40/74/203074074.db2.gz RAMXIGMUGBXNSY-UHFFFAOYSA-N 0 0 317.990 5.397 10 5 DKBERN Brc1ccc2c(ccc3ccc4ccccc4c32)c1 ZINC000261508525 203073150 /nfs/dbraw/zinc/07/31/50/203073150.db2.gz UFUYMMCTTXAPHF-UHFFFAOYSA-N 0 0 307.190 5.909 10 5 DKBERN Fc1cc2c3ccccc3cc3ccc4cc5ccccc5c1c4c32 ZINC000504210158 262494853 /nfs/dbraw/zinc/49/48/53/262494853.db2.gz PEPJUQNOXPZXTB-UHFFFAOYSA-N 0 0 320.366 7.030 10 5 DKBERN CC(=O)Cc1ccccc1-c1cc2ccccc2c2ccccc21 ZINC000504367928 340146053 /nfs/dbraw/zinc/14/60/53/340146053.db2.gz RPVQGHQWVSHLPY-UHFFFAOYSA-N 0 0 310.396 5.792 10 5 DKBERN COc1c(C=O)c2cc(Cl)ccc2c2ccc(Cl)cc21 ZINC000584590570 337370506 /nfs/dbraw/zinc/37/05/06/337370506.db2.gz FFOJXNGZHJFXOD-UHFFFAOYSA-N 0 0 305.160 5.121 10 5 DKBERN Clc1ccc2c(Cl)c3cc(-c4ccccc4)ccc3nc2c1 ZINC000584591499 337373430 /nfs/dbraw/zinc/37/34/30/337373430.db2.gz MQQCLXFNSYZZSB-UHFFFAOYSA-N 0 0 324.210 6.362 10 5 DKBERN FC(F)(F)c1ccc2c(Cl)c3ccc(Cl)cc3nc2c1 ZINC000584591558 337373522 /nfs/dbraw/zinc/37/35/22/337373522.db2.gz ZPJRGFVHYVDQEP-UHFFFAOYSA-N 0 0 316.109 5.714 10 5 DKBERN O=[N+]([O-])c1ccc(NC=C2c3ccccc3-c3ccccc32)cc1 ZINC000584593178 337373637 /nfs/dbraw/zinc/37/36/37/337373637.db2.gz ARIZGURGHLBXNG-UHFFFAOYSA-N 0 0 314.344 5.077 10 5 DKBERN CC/C(=C(/CC)c1ccc([N+](=O)[O-])cc1)c1ccc(OC)cc1 ZINC000584593226 337373641 /nfs/dbraw/zinc/37/36/41/337373641.db2.gz KAYRVTLXMHQHMG-VHEBQXMUSA-N 0 0 311.381 5.334 10 5 DKBERN COc1ccc2c(ccc3c4ccc(OC)cc4c(Cl)nc23)c1 ZINC000584596766 337374250 /nfs/dbraw/zinc/37/42/50/337374250.db2.gz WBPREWPFQMNNAG-UHFFFAOYSA-N 0 0 323.779 5.212 10 5 DKBERN c1ccc2c(c1)[nH]c1cc3c4ccccc4c4ccccc4c3cc12 ZINC000584615693 337372689 /nfs/dbraw/zinc/37/26/89/337372689.db2.gz HBNSRRHCLHZWOP-UHFFFAOYSA-N 0 0 317.391 6.781 10 5 DKBERN COC(=O)c1cccc2c1ccc1cc(Cl)c(Cl)cc12 ZINC000584620618 337370902 /nfs/dbraw/zinc/37/09/02/337370902.db2.gz LPZMTOCRQGOPHI-UHFFFAOYSA-N 0 0 305.160 5.086 10 5 DKBERN O=c1oc2ccccc2c2cccc(Nc3ccccc3Cl)c12 ZINC000584640035 337379906 /nfs/dbraw/zinc/37/99/06/337379906.db2.gz GIXUBOGIRIHRJZ-UHFFFAOYSA-N 0 0 321.763 5.343 10 5 DKBERN O=c1oc2c(Nc3ccccc3Cl)cccc2c2ccccc12 ZINC000584640080 337379923 /nfs/dbraw/zinc/37/99/23/337379923.db2.gz LZBQIXSTGVVGQY-UHFFFAOYSA-N 0 0 321.763 5.343 10 5 DKBERN O=c1oc2ccccc2c2cc(Nc3ccccc3Cl)ccc12 ZINC000584640082 337379962 /nfs/dbraw/zinc/37/99/62/337379962.db2.gz MLFRHJSIVFWFIW-UHFFFAOYSA-N 0 0 321.763 5.343 10 5 DKBERN O=c1oc2ccc(Nc3ccccc3Cl)cc2c2ccccc12 ZINC000584640086 337379922 /nfs/dbraw/zinc/37/99/22/337379922.db2.gz NZAURNXUQANAIQ-UHFFFAOYSA-N 0 0 321.763 5.343 10 5 DKBERN O=c1oc2ccccc2c2c(Nc3ccccc3Cl)cccc12 ZINC000584640220 337379974 /nfs/dbraw/zinc/37/99/74/337379974.db2.gz SHMJUEMBIRTLRL-UHFFFAOYSA-N 0 0 321.763 5.343 10 5 DKBERN O=c1oc2cc(Nc3ccccc3Cl)ccc2c2ccccc12 ZINC000584640283 337379980 /nfs/dbraw/zinc/37/99/80/337379980.db2.gz VRGMIFDRQMTFFO-UHFFFAOYSA-N 0 0 321.763 5.343 10 5 DKBERN O=c1oc2ccccc2c2ccc(Nc3ccccc3Cl)cc12 ZINC000584640292 337379973 /nfs/dbraw/zinc/37/99/73/337379973.db2.gz VZWLYNPSZJFUJR-UHFFFAOYSA-N 0 0 321.763 5.343 10 5 DKBERN O=c1oc2cccc(Nc3ccccc3Cl)c2c2ccccc12 ZINC000584640304 337379959 /nfs/dbraw/zinc/37/99/59/337379959.db2.gz WLONSXVHUIXUTK-UHFFFAOYSA-N 0 0 321.763 5.343 10 5 DKBERN O=Cc1c2ccccc2c(Cl)c2cc(C(F)(F)F)ccc12 ZINC000584640806 337380010 /nfs/dbraw/zinc/38/00/10/337380010.db2.gz SDYFKSSVLCDGFX-UHFFFAOYSA-N 0 0 308.686 5.478 10 5 DKBERN FC(F)(F)c1ccc2ccc3ccc(C(F)(F)F)cc3c2c1 ZINC000584650235 337380779 /nfs/dbraw/zinc/38/07/79/337380779.db2.gz SLVZDXDVOPJHPQ-UHFFFAOYSA-N 0 0 314.228 6.031 10 5 DKBERN Clc1cc2c(Cl)cc3c(cccc3[C@@H]3CO3)c2cc1Cl ZINC000584650327 337380760 /nfs/dbraw/zinc/38/07/60/337380760.db2.gz DYXCURPAXWHFQP-INIZCTEOSA-N 0 0 323.606 6.025 10 5 DKBERN Clc1cc2c(Cl)cc3c(cccc3[C@H]3CO3)c2cc1Cl ZINC000584650332 337380764 /nfs/dbraw/zinc/38/07/64/337380764.db2.gz DYXCURPAXWHFQP-MRXNPFEDSA-N 0 0 323.606 6.025 10 5 DKBERN O=[N+]([O-])c1cc(/C=C/c2cccc3ccccc23)ccc1Cl ZINC000584650432 337380724 /nfs/dbraw/zinc/38/07/24/337380724.db2.gz KPRZYNCOFWDOCA-CSKARUKUSA-N 0 0 309.752 5.572 10 5 DKBERN O=[N+]([O-])c1cc(/C=C/c2ccc3ccccc3c2)ccc1Cl ZINC000584650513 337380806 /nfs/dbraw/zinc/38/08/06/337380806.db2.gz PSVLWOAWCSQDMI-AATRIKPKSA-N 0 0 309.752 5.572 10 5 DKBERN FC(F)(F)c1ccc2cc([C@@H]3CO3)c3ccc(Cl)cc3c2c1 ZINC000584650827 337380858 /nfs/dbraw/zinc/38/08/58/337380858.db2.gz DQOLWETVUOREJJ-INIZCTEOSA-N 0 0 322.713 5.737 10 5 DKBERN FC(F)(F)c1ccc2cc([C@H]3CO3)c3ccc(Cl)cc3c2c1 ZINC000584650829 337380943 /nfs/dbraw/zinc/38/09/43/337380943.db2.gz DQOLWETVUOREJJ-MRXNPFEDSA-N 0 0 322.713 5.737 10 5 DKBERN COc1c2cc(Cl)ccc2c2ccc(Cl)cc2c1[C@@H]1CO1 ZINC000584651296 337380894 /nfs/dbraw/zinc/38/08/94/337380894.db2.gz QNGZVXWPFXYXIK-HNNXBMFYSA-N 0 0 319.187 5.380 10 5 DKBERN COc1c2cc(Cl)ccc2c2ccc(Cl)cc2c1[C@H]1CO1 ZINC000584651297 337380939 /nfs/dbraw/zinc/38/09/39/337380939.db2.gz QNGZVXWPFXYXIK-OAHLLOKOSA-N 0 0 319.187 5.380 10 5 DKBERN c1cn(Cc2c3ccccc3cc3ccccc32)c2ccccc12 ZINC000584654580 337377778 /nfs/dbraw/zinc/37/77/78/337377778.db2.gz FOIKDSTVNXJCJO-UHFFFAOYSA-N 0 0 307.396 5.996 10 5 DKBERN Cc1cc(-c2ccc3ccc4cccc5ccc2c3c45)cc(C)c1N ZINC000584655423 337377840 /nfs/dbraw/zinc/37/78/40/337377840.db2.gz KZOCJCRBGLXASY-UHFFFAOYSA-N 0 0 321.423 6.450 10 5 DKBERN O=[N+]([O-])c1c(Cl)cc(Cl)c(-c2ccccc2)c1Cl ZINC000584661245 337378344 /nfs/dbraw/zinc/37/83/44/337378344.db2.gz PUIRBHJABKBUCX-UHFFFAOYSA-N 0 0 302.544 5.222 10 5 DKBERN