smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)cc3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OC)c1 ZINC000000638329 193861643 /nfs/dbraw/zinc/86/16/43/193861643.db2.gz MLBJQNFFYDSFET-CBYYHRJHSA-N 0 0 535.622 2.798 10 10 KFCERN COc1ccc(N2CCN(CCNS(=O)(=O)c3cc(Br)cc4c3N(C(=O)C3CC3)CC4)CC2)cc1 ZINC000004734575 552474688 /nfs/dbraw/zinc/47/46/88/552474688.db2.gz VFWTXOFQCQYKFB-UHFFFAOYSA-N 0 0 563.518 2.857 10 10 KFCERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)NCCN3CCN(c4ccc(OC)cc4)CC3)c21 ZINC000004765402 552479737 /nfs/dbraw/zinc/47/97/37/552479737.db2.gz VYYUJJJGPWOLTO-UHFFFAOYSA-N 0 0 607.571 2.859 10 10 KFCERN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)cc3)c(=O)n2[C@@H]1c1cccc(OC)c1OC ZINC000020609306 553678157 /nfs/dbraw/zinc/67/81/57/553678157.db2.gz MIBMQHMTEODUCN-FQWPPLDYSA-N 0 0 507.612 2.882 10 10 KFCERN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)cc3)c(=O)n2[C@H]1c1cccc(OC)c1OC ZINC000020609307 553678190 /nfs/dbraw/zinc/67/81/90/553678190.db2.gz MIBMQHMTEODUCN-RNHBDSLOSA-N 0 0 507.612 2.882 10 10 KFCERN CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1=CNCCN1CCN(C(=O)Cc2ccc(Cl)cc2)CC1 ZINC000025174294 553805045 /nfs/dbraw/zinc/80/50/45/553805045.db2.gz OKNCUROTWIKHIH-QJOMJCCJSA-N 0 0 510.982 2.831 10 10 KFCERN CN(C)c1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(C(=O)NCC(N)=O)cccc21 ZINC000027739038 561882352 /nfs/dbraw/zinc/88/23/52/561882352.db2.gz VZLAJLDAKVXFNO-UHFFFAOYSA-N 0 0 506.588 2.784 10 10 KFCERN O=C(C[C@@H]1CCN2C[C@@H]1CCCOc1ccc(N3CCOCC3)cc1CNCC2=O)NCc1ccccc1 ZINC000072320681 553647689 /nfs/dbraw/zinc/64/76/89/553647689.db2.gz UVQBOMBYKDWKMN-DQEYMECFSA-N 0 0 520.674 2.957 10 10 KFCERN Cn1cccc1C1=NN(C(=O)CN(CCN2CCOCC2)C(=O)c2cccs2)[C@H](c2ccc3c(c2)OCO3)C1 ZINC000103080945 555259736 /nfs/dbraw/zinc/25/97/36/555259736.db2.gz YUVIMVGBSZFMQT-QHCPKHFHSA-N 0 0 549.653 2.968 10 10 KFCERN Cn1cccc1C1=NN(C(=O)CN(CCN2CCOCC2)C(=O)c2cccs2)[C@@H](c2ccc3c(c2)OCO3)C1 ZINC000103080948 555259716 /nfs/dbraw/zinc/25/97/16/555259716.db2.gz YUVIMVGBSZFMQT-HSZRJFAPSA-N 0 0 549.653 2.968 10 10 KFCERN