smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name c1c([C@@H]2OCCN2Cc2ccccc2)nnn1Cc1ccccc1 ZINC000216771732 201497544 /nfs/dbraw/zinc/49/75/44/201497544.db2.gz XAOKRXVBUNPPPP-IBGZPJMESA-N 0 0 320.396 2.857 40 70 DFIBRN O=S(=O)(c1ccccc1)[C@H]1[C@@H](c2ccc(Cl)cc2)[C@H]1CO ZINC000218489165 257130697 /nfs/dbraw/zinc/13/06/97/257130697.db2.gz WVMDEDLCYIQWFS-OWCLPIDISA-N 0 0 322.813 2.888 40 70 DFIBRN COC(=O)c1nc(Br)ccc1OC1CCCC1 ZINC000218314194 257131077 /nfs/dbraw/zinc/13/10/77/257131077.db2.gz CVLRGEBUPAVBTE-UHFFFAOYSA-N 0 0 300.152 2.952 40 70 DFIBRN COC(=O)c1coc(CCNC(=O)OCc2ccccc2)c1 ZINC000217703754 257131621 /nfs/dbraw/zinc/13/16/21/257131621.db2.gz UHFRICUPZWVSKW-UHFFFAOYSA-N 0 0 303.314 2.535 40 70 DFIBRN CCOC(=O)c1cc(S(=O)(=O)CC)cn1Cc1ccccc1 ZINC000217760027 257131718 /nfs/dbraw/zinc/13/17/18/257131718.db2.gz FRQLPMQAZMWIAZ-UHFFFAOYSA-N 0 0 321.398 2.507 40 70 DFIBRN COc1cc(N)c(CC(=O)Nc2cccc(C)c2)cc1OC ZINC000217671465 542878209 /nfs/dbraw/zinc/87/82/09/542878209.db2.gz MWAHSBBROLHYAV-UHFFFAOYSA-N 0 0 300.358 2.776 40 70 DFIBRN Nc1nnc(-c2ccc(OCc3cccnc3)c(Cl)c2)o1 ZINC000216844302 426561172 /nfs/dbraw/zinc/56/11/72/426561172.db2.gz DGRUSBAZPGFFPV-UHFFFAOYSA-N 0 0 302.721 2.946 40 70 DFIBRN C#CCOC(=O)/C=C/c1ccc(Br)c([N+](=O)[O-])c1 ZINC000216929430 201506012 /nfs/dbraw/zinc/50/60/12/201506012.db2.gz JRWVJVXEQYZNAS-GQCTYLIASA-N 0 0 310.103 2.547 40 70 DFIBRN Cc1c(C(N)=O)c2ccccc2n1C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000216960727 201506471 /nfs/dbraw/zinc/50/64/71/201506471.db2.gz BYHWCPBUXSJYBQ-UHFFFAOYSA-N 0 0 323.308 2.645 40 70 DFIBRN O=S(=O)(c1ccccc1)[C@@H]1[C@@H](CO)[C@@H]1c1ccc(Cl)cc1 ZINC000218489240 257130789 /nfs/dbraw/zinc/13/07/89/257130789.db2.gz WVMDEDLCYIQWFS-HRCADAONSA-N 0 0 322.813 2.888 40 70 DFIBRN NC(=S)[C@@H]1[C@@H](c2ccccc2)[C@@H]1S(=O)(=O)c1ccccc1 ZINC000218042397 257131642 /nfs/dbraw/zinc/13/16/42/257131642.db2.gz ZBTKLKOSORYHKP-KFWWJZLASA-N 0 0 317.435 2.529 40 70 DFIBRN COc1ccc(OC[C@@H](C)NC(=O)COc2ccccc2)cc1 ZINC000217821778 542877990 /nfs/dbraw/zinc/87/79/90/542877990.db2.gz VYNJZOUQDFFQIT-CQSZACIVSA-N 0 0 315.369 2.658 40 70 DFIBRN NC(=S)[C@H]1[C@@H](c2ccccc2)[C@@H]1S(=O)(=O)c1ccccc1 ZINC000218042481 426565851 /nfs/dbraw/zinc/56/58/51/426565851.db2.gz ZBTKLKOSORYHKP-ILXRZTDVSA-N 0 0 317.435 2.529 40 70 DFIBRN CN1CCN(c2cc(Nc3ccc(F)c(Cl)c3)ncn2)CC1 ZINC000216847089 426562342 /nfs/dbraw/zinc/56/23/42/426562342.db2.gz XSWZZYXBYAMEDQ-UHFFFAOYSA-N 0 0 321.787 2.765 40 70 DFIBRN Cc1ccc(S(=O)(=O)[C@@H]2[C@@H](c3ccc(F)cc3)[C@H]2CO)cc1 ZINC000218561669 398345978 /nfs/dbraw/zinc/34/59/78/398345978.db2.gz SVXIUGWFYGUGTA-IKGGRYGDSA-N 0 0 320.385 2.682 40 70 DFIBRN Cc1ccc(S(=O)(=O)[C@@H]2[C@@H](c3cccc(F)c3)[C@H]2CO)cc1 ZINC000218571200 398345869 /nfs/dbraw/zinc/34/58/69/398345869.db2.gz UPITURDJJDGSDJ-IKGGRYGDSA-N 0 0 320.385 2.682 40 70 DFIBRN COc1ccccc1CCCNC(=O)c1cccc([N+](=O)[O-])c1 ZINC000217865000 201526095 /nfs/dbraw/zinc/52/60/95/201526095.db2.gz ZXFYDIYGKTZHBM-UHFFFAOYSA-N 0 0 314.341 2.966 40 70 DFIBRN CCC(=O)N1CCC[C@H](c2nnc(-c3ccc(OC)cc3)o2)C1 ZINC000216656210 257232717 /nfs/dbraw/zinc/23/27/17/257232717.db2.gz GJWUOKKFCBNFEL-ZDUSSCGKSA-N 0 0 315.373 2.861 40 70 DFIBRN O=Cc1cnc(COc2c(F)c(F)c(F)c(F)c2F)nc1 ZINC000217378595 542877447 /nfs/dbraw/zinc/87/74/47/542877447.db2.gz YQCJTZHRUJEBMI-UHFFFAOYSA-N 0 0 304.174 2.564 40 70 DFIBRN COc1cc(N)c(CC(=O)Nc2ccc(C)cc2)cc1OC ZINC000217671362 542877995 /nfs/dbraw/zinc/87/79/95/542877995.db2.gz GYOINXDJKQLRNQ-UHFFFAOYSA-N 0 0 300.358 2.776 40 70 DFIBRN O=C(NC[C@@H]1CCCN1c1ccccc1)c1ccc2c(c1)OCO2 ZINC000217811498 542878157 /nfs/dbraw/zinc/87/81/57/542878157.db2.gz UOHTVNOVKMTFJF-INIZCTEOSA-N 0 0 324.380 2.814 40 70 DFIBRN CCC[C@@H]([NH2+]Cc1cnc(CCc2ccccc2)nc1)C(=O)[O-] ZINC000218755185 542878730 /nfs/dbraw/zinc/87/87/30/542878730.db2.gz YTNWPJMNXNVDKE-MRXNPFEDSA-N 0 0 313.401 2.605 40 70 DFIBRN Cc1ccc(S(=O)(=O)[C@@H]2[C@@H](c3ccccc3)[C@H]2CO)cc1 ZINC000218050985 426566460 /nfs/dbraw/zinc/56/64/60/426566460.db2.gz MDTGOOGNARBNMV-IKGGRYGDSA-N 0 0 302.395 2.543 40 70 DFIBRN COc1ccc(/C=C/C(N)=O)cc1OCc1ccc(F)cc1 ZINC000216900698 426562021 /nfs/dbraw/zinc/56/20/21/426562021.db2.gz XETJNXOQXUXWAH-WEVVVXLNSA-N 0 0 301.317 2.912 40 70 DFIBRN COc1ccc(/C=C/c2nnc(N)o2)cc1OCc1cccnc1 ZINC000216906405 426562489 /nfs/dbraw/zinc/56/24/89/426562489.db2.gz DLXCICGUQGXMIO-FNORWQNLSA-N 0 0 324.340 2.805 40 70 DFIBRN Nn1c(Sc2c(Cl)cccc2[N+](=O)[O-])nnc1C(F)F ZINC000216905026 426562642 /nfs/dbraw/zinc/56/26/42/426562642.db2.gz SYZVTGCUQBZQTR-UHFFFAOYSA-N 0 0 321.696 2.642 40 70 DFIBRN COc1cccc(C(=O)n2c(C)c(C(N)=O)c3ccccc32)c1 ZINC000216956378 426562647 /nfs/dbraw/zinc/56/26/47/426562647.db2.gz DIPMNRZGUFESEG-UHFFFAOYSA-N 0 0 308.337 2.746 40 70 DFIBRN Cc1cc(C)n(-c2nn3c(Cc4ccccc4)nnc3s2)n1 ZINC000216755649 563851879 /nfs/dbraw/zinc/85/18/79/563851879.db2.gz IQMWVBCNOIDNRN-UHFFFAOYSA-N 0 0 310.386 2.579 40 70 DFIBRN COc1cccc(NC(=O)CSc2ccc([N+](=O)[O-])cn2)c1 ZINC000160117815 256588143 /nfs/dbraw/zinc/58/81/43/256588143.db2.gz TVCFVFYWPMPTEM-UHFFFAOYSA-N 0 0 319.342 2.729 40 70 DFIBRN Cc1ccc(S(=O)(=O)[C@@H]2[C@H](c3ccccc3)C2(C#N)C#N)cc1 ZINC000218043065 257131214 /nfs/dbraw/zinc/13/12/14/257131214.db2.gz CFOBCAVQQYPPIS-DLBZAZTESA-N 0 0 322.389 2.968 40 70 DFIBRN CCOC(=O)C(F)(F)[S@](=O)c1nc2ccccc2s1 ZINC000217577264 257131592 /nfs/dbraw/zinc/13/15/92/257131592.db2.gz MWVYFRDFZDSGGR-LJQANCHMSA-N 0 0 305.327 2.560 40 70 DFIBRN CCOC(=O)C(F)(F)[S@@](=O)c1nc2ccccc2s1 ZINC000217577188 257131746 /nfs/dbraw/zinc/13/17/46/257131746.db2.gz MWVYFRDFZDSGGR-IBGZPJMESA-N 0 0 305.327 2.560 40 70 DFIBRN COc1ccc([C@@H]2[C@H](C#N)[C@@H]2S(=O)(=O)c2ccccc2)cc1 ZINC000218093923 257131758 /nfs/dbraw/zinc/13/17/58/257131758.db2.gz HUAYICMMBVPYAJ-BBWFWOEESA-N 0 0 313.378 2.775 40 70 DFIBRN O=S(=O)(c1ccccc1)[C@H]1[C@@H](c2cccc(Cl)c2)[C@H]1CO ZINC000218484777 426567980 /nfs/dbraw/zinc/56/79/80/426567980.db2.gz RRKCNSQBLRZYAH-OWCLPIDISA-N 0 0 322.813 2.888 40 70 DFIBRN Cc1ccc(Nc2cc(N3CCN(C)CC3)ncn2)cc1Cl ZINC000216846836 426561082 /nfs/dbraw/zinc/56/10/82/426561082.db2.gz YDRKKFQSTCMIPA-UHFFFAOYSA-N 0 0 317.824 2.934 40 70 DFIBRN CCN1C(=O)CS[C@@H]1c1cn(Cc2ccccc2Cl)nn1 ZINC000216753266 563711416 /nfs/dbraw/zinc/71/14/16/563711416.db2.gz ZHCCNYPGHDLLKU-CQSZACIVSA-N 0 0 322.821 2.574 40 70 DFIBRN O=S(=O)(c1ccc(-c2ccc(CO)o2)cc1)N1CCCCC1 ZINC000216774664 563852260 /nfs/dbraw/zinc/85/22/60/563852260.db2.gz QUJSCIDURGMREM-UHFFFAOYSA-N 0 0 321.398 2.614 40 70 DFIBRN O=C(Nc1ccc2cc[nH]c2c1)[C@H]1CC[C@H](Cn2cnnn2)CC1 ZINC000218111946 201530866 /nfs/dbraw/zinc/53/08/66/201530866.db2.gz DNUUXGMNOWOENP-XBXGTLAGSA-N 0 0 324.388 2.600 40 70 DFIBRN COc1ccc(-c2nc(Cc3ccc(N)cc3)no2)cc1OC ZINC000217692883 542878008 /nfs/dbraw/zinc/87/80/08/542878008.db2.gz JJSYXADZCCMRCW-UHFFFAOYSA-N 0 0 311.341 2.927 40 70 DFIBRN CCc1ccc([C@H]2[C@@H](S(=O)(=O)c3ccccc3)[C@@H]2CO)cc1 ZINC000218518600 426568252 /nfs/dbraw/zinc/56/82/52/426568252.db2.gz SYYUYBDVOFAIQA-KURKYZTESA-N 0 0 316.422 2.797 40 70 DFIBRN COc1cccc(C#N)c1OS(=O)(=O)c1ccc(C)cc1 ZINC000216783037 563941409 /nfs/dbraw/zinc/94/14/09/563941409.db2.gz UXMNERKWHFUDAV-UHFFFAOYSA-N 0 0 303.339 2.643 40 70 DFIBRN Cc1cccc(OCC(=O)n2cc(C(N)=O)c3ccccc32)c1 ZINC000216724142 201496126 /nfs/dbraw/zinc/49/61/26/201496126.db2.gz JSBWOJQZSMMIKA-UHFFFAOYSA-N 0 0 308.337 2.768 40 70 DFIBRN Cc1ccccc1OCC(=O)n1cc(C(N)=O)c2ccccc21 ZINC000216723953 201496253 /nfs/dbraw/zinc/49/62/53/201496253.db2.gz FCKLEYAJKRVHIE-UHFFFAOYSA-N 0 0 308.337 2.768 40 70 DFIBRN Cc1c(C(N)=O)c2ccccc2n1C(=O)c1ccccc1[N+](=O)[O-] ZINC000216959546 201508181 /nfs/dbraw/zinc/50/81/81/201508181.db2.gz YPWOFUWBUPZPKF-UHFFFAOYSA-N 0 0 323.308 2.645 40 70 DFIBRN CCOC[C@]1(C#N)[C@@H](c2ccc(CC)cc2)[C@@H]1S(=O)(=O)CC ZINC000218408647 257130836 /nfs/dbraw/zinc/13/08/36/257130836.db2.gz NQKHZUWNYCLSEY-YESZJQIVSA-N 0 0 321.442 2.696 40 70 DFIBRN Cc1cc(Cl)ccc1Nc1cc(N2CCN(C)CC2)ncn1 ZINC000216846791 426561263 /nfs/dbraw/zinc/56/12/63/426561263.db2.gz SSCMDCZHPSQTQL-UHFFFAOYSA-N 0 0 317.824 2.934 40 70 DFIBRN NC(=O)c1cn(C(=O)Cc2ccc([N+](=O)[O-])cc2)c2ccccc12 ZINC000216952048 426561819 /nfs/dbraw/zinc/56/18/19/426561819.db2.gz MCOSKUWADHYWKN-UHFFFAOYSA-N 0 0 323.308 2.531 40 70 DFIBRN C#CCOC(=O)/C=C/c1ccc(OCc2cccnc2)c(OC)c1 ZINC000216892730 426562033 /nfs/dbraw/zinc/56/20/33/426562033.db2.gz HFGBHEIVLRWGSW-VQHVLOKHSA-N 0 0 323.348 2.859 40 70 DFIBRN NC(=O)c1ccc2oc(-c3cncc(Br)c3)nc2c1 ZINC000216795308 283383031 /nfs/dbraw/zinc/38/30/31/283383031.db2.gz BGTOAVCKZHSDSI-UHFFFAOYSA-N 0 0 318.130 2.751 40 70 DFIBRN Cc1cc(C)n(-c2nn3c(Cc4ccccc4C)nnc3s2)n1 ZINC000216755714 201497520 /nfs/dbraw/zinc/49/75/20/201497520.db2.gz TUMYMHILWMVSMG-UHFFFAOYSA-N 0 0 324.413 2.888 40 70 DFIBRN CCOC(=O)c1c(F)ccc(I)c1F ZINC000160774391 197437857 /nfs/dbraw/zinc/43/78/57/197437857.db2.gz PDMWGNIGTCWESW-UHFFFAOYSA-N 0 0 312.053 2.746 40 70 DFIBRN O=S(=O)(c1ccccc1)[C@@H]1[C@@H](CO)[C@@H]1c1cccc(Cl)c1 ZINC000218484864 426567551 /nfs/dbraw/zinc/56/75/51/426567551.db2.gz RRKCNSQBLRZYAH-HRCADAONSA-N 0 0 322.813 2.888 40 70 DFIBRN Cc1cc(C)cc(Nc2cc(N3CCN(C)CC3)nc(C)n2)c1 ZINC000216848550 426561899 /nfs/dbraw/zinc/56/18/99/426561899.db2.gz SPSBZDOYUKTDQC-UHFFFAOYSA-N 0 0 311.433 2.897 40 70 DFIBRN COc1cc2[nH]c(-c3ccc(C(N)=O)cc3)nc2c(Cl)c1 ZINC000216920267 426561985 /nfs/dbraw/zinc/56/19/85/426561985.db2.gz GMPCJAGRVVRRNO-UHFFFAOYSA-N 0 0 301.733 2.991 40 70 DFIBRN CCOc1cc(-c2nnc(N)o2)ccc1OCc1cccnc1 ZINC000216844223 426562545 /nfs/dbraw/zinc/56/25/45/426562545.db2.gz GEDJQMRWODKTMF-UHFFFAOYSA-N 0 0 312.329 2.692 40 70 DFIBRN CSc1cccc(Nc2cc(N3CCN(C)CC3)ncn2)c1 ZINC000216847749 426562676 /nfs/dbraw/zinc/56/26/76/426562676.db2.gz DSYQKKCEWCDAEN-UHFFFAOYSA-N 0 0 315.446 2.694 40 70 DFIBRN Cc1cccc(Cn2cc([C@@H]3OCCN3Cc3ccco3)nn2)c1 ZINC000216779555 563711332 /nfs/dbraw/zinc/71/13/32/563711332.db2.gz SLWJRQFWVBJKEC-SFHVURJKSA-N 0 0 324.384 2.759 40 70 DFIBRN Cc1c(C(N)=O)c2ccccc2n1C(=O)COc1ccccc1 ZINC000216723817 563851620 /nfs/dbraw/zinc/85/16/20/563851620.db2.gz LWZGENFMBOWMRA-UHFFFAOYSA-N 0 0 308.337 2.768 40 70 DFIBRN Nc1ccc(N2CCCC2)c(NS(=O)(=O)c2ccccc2)c1 ZINC000216744926 563852275 /nfs/dbraw/zinc/85/22/75/563852275.db2.gz YQXDKIWDCCLRIN-UHFFFAOYSA-N 0 0 317.414 2.670 40 70 DFIBRN CN1CCCC[C@H]1c1nc(CCCNC(=O)OC(C)(C)C)no1 ZINC000218377849 257130944 /nfs/dbraw/zinc/13/09/44/257130944.db2.gz LIBYADDQELBOAZ-LBPRGKRZSA-N 0 0 324.425 2.684 40 70 DFIBRN CCCN1CCO[C@@H](COc2cccc(Br)c2)C1 ZINC000217497916 257132598 /nfs/dbraw/zinc/13/25/98/257132598.db2.gz BLZHQVBEYZCRFV-CQSZACIVSA-N 0 0 314.223 2.939 40 70 DFIBRN CCC(=O)N1CCC[C@H](c2nnc(-c3ccc(F)cc3)o2)C1 ZINC000216642796 257232743 /nfs/dbraw/zinc/23/27/43/257232743.db2.gz LDBGWKBHQJXNCR-LBPRGKRZSA-N 0 0 303.337 2.992 40 70 DFIBRN CN1CCN(c2cc(Nc3ccccc3Cl)ncn2)CC1 ZINC000216846489 426560792 /nfs/dbraw/zinc/56/07/92/426560792.db2.gz ZEEDOPJZXGDQFB-UHFFFAOYSA-N 0 0 303.797 2.625 40 70 DFIBRN Cc1cc(Cl)cc(Br)c1OCc1nnc(N)o1 ZINC000216907162 426561604 /nfs/dbraw/zinc/56/16/04/426561604.db2.gz MQJATXARGPFLDN-UHFFFAOYSA-N 0 0 318.558 2.955 40 70 DFIBRN CSc1nc(Nc2ccccc2)cc(N2CCN(C)CC2)n1 ZINC000216850511 426562632 /nfs/dbraw/zinc/56/26/32/426562632.db2.gz DGTZHYWITCPBTP-UHFFFAOYSA-N 0 0 315.446 2.694 40 70 DFIBRN CCC(=O)N1CCC(c2nnc(-c3ccccc3F)o2)CC1 ZINC000216630130 333389092 /nfs/dbraw/zinc/38/90/92/333389092.db2.gz ROAFOXOGYYGNSC-UHFFFAOYSA-N 0 0 303.337 2.992 40 70 DFIBRN COCCN1C(=O)CS[C@H]1c1ccn(-c2ccc(F)cc2)c1 ZINC000216678942 563710799 /nfs/dbraw/zinc/71/07/99/563710799.db2.gz NDDUSFUIJOWCSG-INIZCTEOSA-N 0 0 320.389 2.837 40 70 DFIBRN CCOc1ccc(NS(=O)(=O)c2ccc(C)cc2)c(N)c1 ZINC000216934248 201506358 /nfs/dbraw/zinc/50/63/58/201506358.db2.gz JLEIGSQKDMVMNP-UHFFFAOYSA-N 0 0 306.387 2.777 40 70 DFIBRN O=S(=O)(c1ccccc1)[C@@H]1[C@H](CO)[C@H]1c1cccc(Cl)c1 ZINC000218484934 426568616 /nfs/dbraw/zinc/56/86/16/426568616.db2.gz RRKCNSQBLRZYAH-BZUAXINKSA-N 0 0 322.813 2.888 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