smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)c1nc(-c2ccc3nc(N)n(S(=O)(=O)C(C)C)c3c2)c(-c2ccc(F)cc2)[nH]1 ZINC000013641294 562998425 /nfs/dbraw/zinc/99/84/25/562998425.db2.gz OBNKFIQHMAHNEE-UHFFFAOYSA-N 0 1 441.532 4.524 1 10 IJCFMN COc1c(Cl)c(C)c(Cl)c(O)c1[C@H]1NC(=O)c2c1c(CC=C(C)C)c(O)cc2O ZINC000040896672 563110468 /nfs/dbraw/zinc/11/04/68/563110468.db2.gz IFONQCDBHMGEFN-SFHVURJKSA-N 0 1 438.307 4.769 1 10 IJCFMN O=C(CCCc1ccc(C(F)(F)F)nc1)N1CCc2c(Cl)c(O)c(O)c(Cl)c2C1 ZINC000058590438 563145339 /nfs/dbraw/zinc/14/53/39/563145339.db2.gz ARBJJZXMAPJXAX-UHFFFAOYSA-N 0 1 449.256 4.726 1 10 IJCFMN CC(C)Oc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2cccnc2)cc1 ZINC000038799796 563098244 /nfs/dbraw/zinc/09/82/44/563098244.db2.gz DZHGXRANHZOYQM-UHFFFAOYSA-N 0 1 430.913 4.554 1 10 IJCFMN COc1c(Cl)c(C)c(Cl)c(O)c1[C@@H]1NC(=O)c2c1c(CC=C(C)C)c(O)cc2O ZINC000040896674 563110480 /nfs/dbraw/zinc/11/04/80/563110480.db2.gz IFONQCDBHMGEFN-GOSISDBHSA-N 0 1 438.307 4.769 1 10 IJCFMN CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCO)[C@H](C)c2ccccc2)c1 ZINC000013863527 563013334 /nfs/dbraw/zinc/01/33/34/563013334.db2.gz BGPBPVLKKWKESV-AIPIOJKYSA-N 0 1 439.951 4.578 1 10 IJCFMN C[C@@H]1Cc2c(Cl)c(O)c(O)c(Cl)c2CN1C(=S)NCCc1ccc(Cl)cc1 ZINC000029123282 563073880 /nfs/dbraw/zinc/07/38/80/563073880.db2.gz HFEBHXZRYMCTPR-SNVBAGLBSA-N 0 1 445.799 4.922 1 10 IJCFMN C/C(=C\C(=O)N1CCc2c(Cl)c(O)c(O)c(Cl)c2C1)c1ccc(C(F)(F)F)nc1 ZINC000043202581 563119419 /nfs/dbraw/zinc/11/94/19/563119419.db2.gz QSHVXNLBJQKOJH-RMKNXTFCSA-N 0 1 447.240 4.807 1 10 IJCFMN Cc1ccc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(OC(C)C)cc2)cn1 ZINC000038562118 563098082 /nfs/dbraw/zinc/09/80/82/563098082.db2.gz XLMKJKFIVALQTK-UHFFFAOYSA-N 0 1 444.940 4.862 1 10 IJCFMN CCCOCc1cc(C[NH+]2CCN(c3cccc(Cl)c3)CC2)c([O-])c2ncccc12 ZINC000053184594 563141181 /nfs/dbraw/zinc/14/11/81/563141181.db2.gz MCPYFZZYCDSJLZ-UHFFFAOYSA-N 0 1 425.960 4.843 1 10 IJCFMN CCn1cc([C@@H](NC2CCN(c3ccc(OC(F)(F)F)cc3)CC2)c2cccnc2)cn1 ZINC000072184544 563167890 /nfs/dbraw/zinc/16/78/90/563167890.db2.gz UPFTXGRYTJLMHJ-QFIPXVFZSA-N 0 1 445.489 4.545 1 10 IJCFMN CC(C)=CCc1cc(-c2oc3c4c(cc(O)c3c(=O)c2O)O[C@@H](C)C4(C)C)cc(O)c1O ZINC000013380014 291388231 /nfs/dbraw/zinc/38/82/31/291388231.db2.gz SOQFBCLXNNQJDD-LBPRGKRZSA-N 0 1 438.476 4.850 1 10 biogenic,in-vitro IJCFMN O=C1NN(c2ccccc2)C(=O)/C1=C/c1cccc(OCc2ccc(C(F)(F)F)cc2)c1 ZINC000040938184 563113124 /nfs/dbraw/zinc/11/31/24/563113124.db2.gz SZOVZCFAFBBGEL-KGENOOAVSA-N 0 1 438.405 4.746 1 10 IJCFMN Oc1c(O)c(Cl)c2c(c1Cl)CCN(C(=S)NCCc1ccc(Cl)cc1)C2 ZINC000029123207 563073900 /nfs/dbraw/zinc/07/39/00/563073900.db2.gz YZKRUTAMNGCIOQ-UHFFFAOYSA-N 0 1 431.772 4.533 1 10 in-vivo IJCFMN CCOC(=O)c1cc2c(cc(OC)c([O-])c2C[NH+](C)C)nc1CSc1ccc(F)cc1 ZINC000040897393 563110538 /nfs/dbraw/zinc/11/05/38/563110538.db2.gz LRVXVJKTPDDJDB-UHFFFAOYSA-N 0 1 444.528 4.619 1 10 IJCFMN CC(C)(C)c1ccc(S(=O)(=O)Nc2cc(F)c(F)cc2C(=O)c2ccncc2)cc1 ZINC000038428525 563097652 /nfs/dbraw/zinc/09/76/52/563097652.db2.gz WOBPAAQMCPABAS-UHFFFAOYSA-N 0 1 430.476 4.689 1 10 IJCFMN CN(C)c1ccc([C@@H]2CC(c3c(O)ccc4c(-c5ccccc5)cc(=O)oc43)=NN2)cc1 ZINC000045285330 563128189 /nfs/dbraw/zinc/12/81/89/563128189.db2.gz SIKZEWFZRFOITQ-NRFANRHFSA-N 0 1 425.488 4.670 1 10 IJCFMN CC(C)=CCc1cc(-c2oc3c4c(cc(O)c3c(=O)c2O)O[C@H](C)C4(C)C)cc(O)c1O ZINC000013380013 562985906 /nfs/dbraw/zinc/98/59/06/562985906.db2.gz SOQFBCLXNNQJDD-GFCCVEGCSA-N 0 1 438.476 4.850 1 10 IJCFMN COc1ccc(N2CCN(CCCOc3ccc(-c4nc5ccccc5[nH]4)cc3)CC2)cc1 ZINC000026568726 563033249 /nfs/dbraw/zinc/03/32/49/563033249.db2.gz OWRSWDTWKGARSX-UHFFFAOYSA-N 0 1 442.563 4.830 1 10 IJCFMN COc1ccc([C@]2(Cc3ccncc3)C(=O)c3ccc(O)cc3C2=O)cc1OC1CCCC1 ZINC000013781563 563006609 /nfs/dbraw/zinc/00/66/09/563006609.db2.gz FQSYKPNKZQUWSH-HHHXNRCGSA-N 0 1 443.499 4.677 1 10 IJCFMN CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCO)[C@@H](C)c2ccccc2)c1 ZINC000013863529 563013350 /nfs/dbraw/zinc/01/33/50/563013350.db2.gz BGPBPVLKKWKESV-XPBCYZTKSA-N 0 1 439.951 4.578 1 10 IJCFMN COc1ccc(Br)c(C[C@@H]2c3c(O)ccc(Br)c3CCN2C)c1 ZINC000013805173 563008424 /nfs/dbraw/zinc/00/84/24/563008424.db2.gz IQBSBUKJNHJCGU-MRXNPFEDSA-N 0 1 441.163 4.698 1 10 IJCFMN C[C@H]1Cc2c(Cl)c(O)c(O)c(Cl)c2CN1C(=S)NCCc1ccc(Cl)cc1 ZINC000029123283 563073916 /nfs/dbraw/zinc/07/39/16/563073916.db2.gz HFEBHXZRYMCTPR-JTQLQIEISA-N 0 1 445.799 4.922 1 10 IJCFMN Cc1cc(=O)c2ccc([O-])c(C[N@@H+](CCc3ccccc3)Cc3ccc([N+](=O)[O-])cc3)c2o1 ZINC000064516833 563154334 /nfs/dbraw/zinc/15/43/34/563154334.db2.gz MRIGVCSXIRGYEI-UHFFFAOYSA-N 0 1 444.487 4.960 1 10 IJCFMN COc1ccc([C@@]2(Cc3ccncc3)C(=O)c3ccc(O)cc3C2=O)cc1OC1CCCC1 ZINC000013781562 563006628 /nfs/dbraw/zinc/00/66/28/563006628.db2.gz FQSYKPNKZQUWSH-MHZLTWQESA-N 0 1 443.499 4.677 1 10 IJCFMN Cc1ncccc1C(=O)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(OC(C)C)cc1 ZINC000038657459 563098160 /nfs/dbraw/zinc/09/81/60/563098160.db2.gz CWBAWOIXWPTTBS-UHFFFAOYSA-N 0 1 444.940 4.862 1 10 IJCFMN O=C(c1ccncc1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(C(F)(F)F)cc1 ZINC000038733001 563098232 /nfs/dbraw/zinc/09/82/32/563098232.db2.gz VCIPMBGBHIKDLX-UHFFFAOYSA-N 0 1 440.830 4.786 1 10 IJCFMN CC(=O)Nc1ccc(-n2c(CCC(=O)[O-])ccc2-c2cc(-n3cc[nH+]c3C)cs2)cc1 ZINC000084604891 563174248 /nfs/dbraw/zinc/17/42/48/563174248.db2.gz RLXIVIVYOICUCC-UHFFFAOYSA-N 0 1 434.521 4.676 1 10 IJCFMN COc1cc(C[C@@H]2c3cc(O)c(O)cc3CCN2Cc2ccc(C)cc2)cc(OC)c1OC ZINC000029314875 563077569 /nfs/dbraw/zinc/07/75/69/563077569.db2.gz GFDHUDSCKRXFJS-JOCHJYFZSA-N 0 1 449.547 4.774 1 10 IJCFMN O=C1NC(=O)C(=Cc2ccc(OCCN3c4ccccc4Oc4ccccc43)cc2)C(=O)N1 ZINC000040429837 563103259 /nfs/dbraw/zinc/10/32/59/563103259.db2.gz UZSSBMIQRIPNMF-UHFFFAOYSA-N 0 1 441.443 4.599 1 10 IJCFMN CN(C)c1ccc([C@H]2CC(c3c(O)ccc4c(-c5ccccc5)cc(=O)oc43)=NN2)cc1 ZINC000045285334 563128178 /nfs/dbraw/zinc/12/81/78/563128178.db2.gz SIKZEWFZRFOITQ-OAQYLSRUSA-N 0 1 425.488 4.670 1 10 IJCFMN COc1cc2c(=O)c3c(O)c(CC=C(C)C)c(O)c(CC=C(C)C)c3oc2c(O)c1O ZINC000014641744 563014688 /nfs/dbraw/zinc/01/46/88/563014688.db2.gz AKDVTCRYUOWSCO-UHFFFAOYSA-N 0 1 426.465 4.795 1 10 IJCFMN CC(C)OCc1cc(C[NH+]2CCN(c3cccc(Cl)c3)CC2)c([O-])c2ncccc12 ZINC000020439878 563024797 /nfs/dbraw/zinc/02/47/97/563024797.db2.gz IENYQAIEIIEHTE-UHFFFAOYSA-N 0 1 425.960 4.841 1 10 IJCFMN COc1cc(C[C@H]2c3cc(O)c(O)cc3CCN2Cc2ccc(C)cc2)cc(OC)c1OC ZINC000029314870 563077651 /nfs/dbraw/zinc/07/76/51/563077651.db2.gz GFDHUDSCKRXFJS-QFIPXVFZSA-N 0 1 449.547 4.774 1 10 IJCFMN Oc1c(O)c(Cl)c2c(c1Cl)CCN(C(=S)NCCc1cccc(Cl)c1)C2 ZINC000029132616 563075765 /nfs/dbraw/zinc/07/57/65/563075765.db2.gz JILGVVMJBIAGKO-UHFFFAOYSA-N 0 1 431.772 4.533 1 10 IJCFMN O=C1OC[C@H](c2ccc(N3CCN(c4ccccc4)CC3)cc2)N1c1ccc2nc[nH]c2c1 ZINC000096168043 563195193 /nfs/dbraw/zinc/19/51/93/563195193.db2.gz GCUQCDXDDFSUNF-RUZDIDTESA-N 0 1 439.519 4.587 1 10 IJCFMN CN1CCN(c2ccccc2/C=C2/SCCN(c3ccc(Cl)c(Cl)c3)C2=O)CC1 ZINC000011617004 132225366 /nfs/dbraw/zinc/22/53/66/132225366.db2.gz LHYMPSWMHXUWSK-KGENOOAVSA-N 0 1 448.419 4.866 1 10 in-man IJCFMN O=C(CCCc1ccc(C(F)(F)F)cn1)N1CCc2c(Cl)c(O)c(O)c(Cl)c2C1 ZINC000058583061 563145251 /nfs/dbraw/zinc/14/52/51/563145251.db2.gz ZOIDKKANKXRVIC-UHFFFAOYSA-N 0 1 449.256 4.726 1 10 IJCFMN CCn1cc([C@H](NC2CCN(c3ccc(OC(F)(F)F)cc3)CC2)c2cccnc2)cn1 ZINC000072184543 563167847 /nfs/dbraw/zinc/16/78/47/563167847.db2.gz UPFTXGRYTJLMHJ-JOCHJYFZSA-N 0 1 445.489 4.545 1 10 IJCFMN Oc1c(O)c(Cl)c2c(c1Cl)CCN(C(=S)NCCc1ccccc1Cl)C2 ZINC000029132673 563075866 /nfs/dbraw/zinc/07/58/66/563075866.db2.gz LHPHTHFYAVZASZ-UHFFFAOYSA-N 0 1 431.772 4.533 1 10 IJCFMN O=C1NN(c2ccccc2)C(=O)/C1=C/c1cccc(OCc2cccc(C(F)(F)F)c2)c1 ZINC000040413504 563101928 /nfs/dbraw/zinc/10/19/28/563101928.db2.gz HFFVHAAJKUYKNV-KGENOOAVSA-N 0 1 438.405 4.746 1 10 IJCFMN Cc1nc(C(F)(F)F)ccc1/C=C/C(=O)N1CCc2c(Cl)c(O)c(O)c(Cl)c2C1 ZINC000058590498 563145359 /nfs/dbraw/zinc/14/53/59/563145359.db2.gz XQBRQXPEIWSRLI-HWKANZROSA-N 0 1 447.240 4.725 1 10 IJCFMN CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(F)c(F)c2C(=O)c2ccncc2)cc1 ZINC000038906807 563098548 /nfs/dbraw/zinc/09/85/48/563098548.db2.gz JBXUEZZDBPVCMC-UHFFFAOYSA-N 0 1 430.476 4.689 1 10 IJCFMN Cc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3cccc(Cl)c3O)C2=O)cc1 ZINC000040410724 563101707 /nfs/dbraw/zinc/10/17/07/563101707.db2.gz BGBNZXAJJFZKML-WJDWOHSUSA-N 0 1 432.954 4.584 1 10 IJCFMN COc1ccc(Br)c(C[C@H]2c3c(O)ccc(Br)c3CCN2C)c1 ZINC000013805170 563008410 /nfs/dbraw/zinc/00/84/10/563008410.db2.gz IQBSBUKJNHJCGU-INIZCTEOSA-N 0 1 441.163 4.698 1 10 IJCFMN