smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(N2C(=O)NC(=O)C(=Cc3cc(Br)ccc3OCC(=O)[O-])C2=O)ccc1Br ZINC000002193082 551791297 /nfs/dbraw/zinc/79/12/97/551791297.db2.gz HKOGLSRIGZKWGO-RIYZIHGNSA-N -1 2 538.148 3.650 50 10 KHCALM CC(C)(C)c1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCC(=O)[O-])c(Br)c3)C2=O)cc1 ZINC000002301362 551808095 /nfs/dbraw/zinc/80/80/95/551808095.db2.gz KTGMAWQFCIDFIB-MHWRWJLKSA-N -1 2 501.333 3.876 50 10 KHCALM COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(C)C)cc3)C2=O)cc(Br)c1OCC(=O)[O-] ZINC000002306527 552090304 /nfs/dbraw/zinc/09/03/04/552090304.db2.gz IJLAPYORPLVHMH-LZYBPNLTSA-N -1 2 517.332 3.711 50 10 KHCALM CCOc1cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc(Br)c1OCC(=O)[O-] ZINC000002948122 552228430 /nfs/dbraw/zinc/22/84/30/552228430.db2.gz OSZMOTIILJKSQD-LZYBPNLTSA-N -1 2 517.332 3.594 50 10 KHCALM COc1cc([N-]S(=O)(=O)c2ccc(N=Cc3c(C)[nH]n(-c4ccc(Cl)cc4)c3=O)cc2)nc(OC)n1 ZINC000006075652 1066327507 /nfs/dbraw/zinc/32/75/07/1066327507.db2.gz PKTYAOBSXVOQTE-UYRXBGFRSA-N -1 2 528.978 3.667 50 10 KHCALM COc1cc([N-]S(=O)(=O)c2ccc(NC=C3C(=O)N(c4ccc(Cl)cc4)N=C3C)cc2)nc(OC)n1 ZINC000006075652 1066327493 /nfs/dbraw/zinc/32/74/93/1066327493.db2.gz PKTYAOBSXVOQTE-UYRXBGFRSA-N -1 2 528.978 3.667 50 10 KHCALM COc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCC(=O)Nc1ccc(C(=O)[O-])cc1 ZINC000008432707 553026959 /nfs/dbraw/zinc/02/69/59/553026959.db2.gz KBUQEGPSUFOQKR-NDENLUEZSA-N -1 2 549.923 3.731 50 10 KHCALM COc1cc([N-]S(=O)(=O)c2ccc(NC=C3C(=O)N(c4ccc(I)cc4)N=C3C)cc2)nc(OC)n1 ZINC000008440974 553039235 /nfs/dbraw/zinc/03/92/35/553039235.db2.gz AYEZXTMIKHBBGX-UYRXBGFRSA-N -1 2 620.429 3.618 50 10 KHCALM COc1cc([N-]S(=O)(=O)c2ccc(NC=C3C(=O)N(c4ccc(C)cc4C)N=C3C)cc2)nc(OC)n1 ZINC000008575172 553078030 /nfs/dbraw/zinc/07/80/30/553078030.db2.gz ZBGOMRBIQQCANZ-ZHZULCJRSA-N -1 2 522.587 3.630 50 10 KHCALM COc1cc([N-]S(=O)(=O)c2ccc(NC=C3C(=O)N(c4ccc(C)c(C)c4)N=C3C)cc2)nc(OC)n1 ZINC000008575655 553078043 /nfs/dbraw/zinc/07/80/43/553078043.db2.gz OBTXGBGIDGTYBI-KGENOOAVSA-N -1 2 522.587 3.630 50 10 KHCALM O=C1NN(c2cccc(F)c2)C(=O)/C1=C\c1ccc(-c2ccc(S(=O)(=O)[N-]c3nccs3)cc2)o1 ZINC000009763595 553303420 /nfs/dbraw/zinc/30/34/20/553303420.db2.gz QYMRNHYNTVEJSN-UYRXBGFRSA-N -1 2 510.528 3.804 50 10 KHCALM CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)c(Br)cc1OCC(=O)[O-] ZINC000009891799 553314317 /nfs/dbraw/zinc/31/43/17/553314317.db2.gz NGIGDVWUVQLXFH-SXGWCWSVSA-N -1 2 517.332 3.540 50 10 KHCALM CCOc1ccc(N2C(=O)NC(=O)C(=Cc3cc(Br)c([O-])c(Br)c3)C2=O)cc1 ZINC000009892467 553314928 /nfs/dbraw/zinc/31/49/28/553314928.db2.gz IGPNKOYCLXZTCE-QPEQYQDCSA-N -1 2 510.138 3.982 50 10 KHCALM CC(C)c1ccc(N2C(=O)NC(=O)C(=Cc3[nH]c4ccccc4c3CCNC(=O)CCC(=O)[O-])C2=O)cc1 ZINC000017198347 553590476 /nfs/dbraw/zinc/59/04/76/553590476.db2.gz MXFAQXCELRDYLB-QNGOZBTKSA-N -1 2 516.554 3.686 50 10 KHCALM COc1cc([N-]S(=O)(=O)c2ccc(NC=C3C(=O)N(c4ccc(Br)cc4)N=C3C)cc2)nc(OC)n1 ZINC000018011000 553601378 /nfs/dbraw/zinc/60/13/78/553601378.db2.gz JJEOBEDUJRNJPY-UYRXBGFRSA-N -1 2 573.429 3.776 50 10 KHCALM Cc1ccc(N2C(=O)NC(=O)C(=Cc3[nH]c4ccccc4c3CCNC(=O)CCC(=O)[O-])C2=O)c(C)c1 ZINC000020411599 553646542 /nfs/dbraw/zinc/64/65/42/553646542.db2.gz SGYVLKIPDQKRDU-RGEXLXHISA-N -1 2 502.527 3.815 50 10 biogenic KHCALM COc1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(I)c1OCC(=O)[O-] ZINC000059735942 554427352 /nfs/dbraw/zinc/42/73/52/554427352.db2.gz KQQKEWODUBMJRU-AWNIVKPZSA-N -1 2 556.696 3.923 50 10 KHCALM O=C([O-])COc1c(I)cc(C=C2C(=O)NC(=O)N(c3ccccc3)C2=O)cc1I ZINC000097960520 553871891 /nfs/dbraw/zinc/87/18/91/553871891.db2.gz MNGUUELOWYPLRC-SDQBBNPISA-N -1 2 618.121 3.866 50 10 KHCALM COc1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(I)c1OCC(=O)[O-] ZINC000097960532 553872357 /nfs/dbraw/zinc/87/23/57/553872357.db2.gz KQQKEWODUBMJRU-MLPAPPSSSA-N -1 2 556.696 3.923 50 10 KHCALM CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc(I)c1OCC(=O)[O-] ZINC000097960535 553872290 /nfs/dbraw/zinc/87/22/90/553872290.db2.gz ARVFDMYLKHKMSY-NVNXTCNLSA-N -1 2 550.305 3.968 50 10 KHCALM Cc1cc(N2C(=O)NC(=O)C(=Cc3cc(Br)ccc3OCC(=O)[O-])C2=O)ccc1Br ZINC000100100982 554219929 /nfs/dbraw/zinc/21/99/29/554219929.db2.gz HKOGLSRIGZKWGO-ZSOIEALJSA-N -1 2 538.148 3.650 50 10 KHCALM Cc1ccc(N2C(=O)NC(=O)C(=Cc3cc(Br)c(OCC(=O)[O-])c(Br)c3)C2=O)cc1 ZINC000100137155 554226973 /nfs/dbraw/zinc/22/69/73/554226973.db2.gz ANPIRLSNUCJZKX-AWNIVKPZSA-N -1 2 538.148 3.650 50 10 KHCALM CCc1ccc(N2C(=O)NC(=O)C(=Cc3cc(Br)c(OCC(=O)[O-])c(Br)c3)C2=O)cc1 ZINC000100159834 554234090 /nfs/dbraw/zinc/23/40/90/554234090.db2.gz KSJNWNJAWAOCNB-VGOFMYFVSA-N -1 2 552.175 3.904 50 10 KHCALM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Br)c(O)c(I)c3)C2=O)cc1 ZINC000100192973 554245375 /nfs/dbraw/zinc/24/53/75/554245375.db2.gz XEESGKNANBKVIQ-WUXMJOGZSA-N -1 2 527.112 3.734 50 10 KHCALM CCOc1ccc(N2C(=O)NC(=O)C(=Cc3cc(Br)c(OCC(=O)[O-])c(Br)c3)C2=O)cc1 ZINC000100235786 554258297 /nfs/dbraw/zinc/25/82/97/554258297.db2.gz NNYAYWCDGBFLAB-VGOFMYFVSA-N -1 2 568.174 3.740 50 10 KHCALM COc1cc([N-]S(=O)(=O)c2ccc(NC=C3C(=O)N(c4ccc(I)cc4)N=C3C)cc2)nc(OC)n1 ZINC000100374201 554358843 /nfs/dbraw/zinc/35/88/43/554358843.db2.gz AYEZXTMIKHBBGX-CPNJWEJPSA-N -1 2 620.429 3.618 50 10 KHCALM COc1cc([N-]S(=O)(=O)c2ccc(NC=C3C(=O)N(c4ccc(C)cc4C)N=C3C)cc2)nc(OC)n1 ZINC000100507606 554408161 /nfs/dbraw/zinc/40/81/61/554408161.db2.gz ZBGOMRBIQQCANZ-XSFVSMFZSA-N -1 2 522.587 3.630 50 10 KHCALM COc1cc([N-]S(=O)(=O)c2ccc(NC=C3C(=O)N(c4ccc(Br)cc4)N=C3C)cc2)nc(OC)n1 ZINC000100507705 554408174 /nfs/dbraw/zinc/40/81/74/554408174.db2.gz JJEOBEDUJRNJPY-CPNJWEJPSA-N -1 2 573.429 3.776 50 10 KHCALM COc1cc([N-]S(=O)(=O)c2ccc(NC=C3C(=O)N(c4ccc(Cl)cc4)N=C3C)cc2)nc(OC)n1 ZINC000100535655 554412147 /nfs/dbraw/zinc/41/21/47/554412147.db2.gz PKTYAOBSXVOQTE-CPNJWEJPSA-N -1 2 528.978 3.667 50 10 KHCALM COc1cc([N-]S(=O)(=O)c2ccc(NC=C3C(=O)N(c4cccc(Cl)c4)N=C3C)cc2)nc(OC)n1 ZINC000100535704 554412418 /nfs/dbraw/zinc/41/24/18/554412418.db2.gz BQCCUXZXLLDCSG-CPNJWEJPSA-N -1 2 528.978 3.667 50 10 KHCALM COc1cc([N-]S(=O)(=O)c2ccc(N=Cc3c(C)[nH]n(-c4ccc(C)c(C)c4)c3=O)cc2)nc(OC)n1 ZINC000100922842 1066192892 /nfs/dbraw/zinc/19/28/92/1066192892.db2.gz OBTXGBGIDGTYBI-STZFKDTASA-N -1 2 522.587 3.630 50 10 KHCALM COc1cc([N-]S(=O)(=O)c2ccc(NC=C3C(=O)N(c4ccc(C)c(C)c4)N=C3C)cc2)nc(OC)n1 ZINC000100922842 1066192885 /nfs/dbraw/zinc/19/28/85/1066192885.db2.gz OBTXGBGIDGTYBI-STZFKDTASA-N -1 2 522.587 3.630 50 10 KHCALM O=C1NN(c2ccc(I)cc2)C(=O)/C1=C\c1ccc(-c2cc([N+](=O)[O-])ccc2[O-])o1 ZINC000105319465 1066320847 /nfs/dbraw/zinc/32/08/47/1066320847.db2.gz KSGILHOVJSYPSP-YBEGLDIGSA-N -1 2 517.235 3.626 50 10 KHCALM COC(=O)C[C@H](c1ccc(OCC(=O)[O-])c(OC)c1)c1c(=O)c(O)c(O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000108448352 571424292 /nfs/dbraw/zinc/42/42/92/571424292.db2.gz BQXTVRQTLUHJIV-MRXNPFEDSA-N -1 2 536.489 3.744 50 10 biogenic KHCALM COC(=O)C[C@@H](c1ccc(OCC(=O)[O-])c(OC)c1)c1c(=O)c(O)c(O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000108448354 571424160 /nfs/dbraw/zinc/42/41/60/571424160.db2.gz BQXTVRQTLUHJIV-INIZCTEOSA-N -1 2 536.489 3.744 50 10 biogenic KHCALM CCc1ccc(N2C(=O)NC(=O)C(=Cc3cc(I)c(OCC(=O)[O-])c(I)c3)C2=O)cc1 ZINC000150343239 571458909 /nfs/dbraw/zinc/45/89/09/571458909.db2.gz XDZURLVJQIQCCJ-VGOFMYFVSA-N -1 2 646.175 3.588 50 10 KHCALM