smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC1(C)SC(=S)N(/N=C/c2cc(Br)ccc2[O-])[C@@H]1N([O-])C(=O)NC1CCCCC1 ZINC000001305588 551638500 /nfs/dbraw/zinc/63/85/00/551638500.db2.gz HHXFEMQMZNHNNK-BTZNOAQDSA-N -2 3 501.472 4.661 50 30 KJEAHL CC1(C)SC(=S)N(/N=C/c2cc(Br)ccc2[O-])[C@H]1N([O-])C(=O)NC1CCCCC1 ZINC000001305590 551639054 /nfs/dbraw/zinc/63/90/54/551639054.db2.gz HHXFEMQMZNHNNK-XYHOIZSOSA-N -2 3 501.472 4.661 50 30 KJEAHL COC(=O)[C@]([O-])(c1ccc([N-]C(NC(=O)c2ccc(C)cc2)(C(F)(F)F)C(F)(F)F)c(OC)c1)C(F)(F)F ZINC000001892999 551726951 /nfs/dbraw/zinc/72/69/51/551726951.db2.gz XWJIMVSKSHMLFL-GOSISDBHSA-N -2 3 562.385 4.589 50 30 KJEAHL COC(=O)[C@@]([O-])(c1ccc([N-]C(NC(=O)c2ccc(C)cc2)(C(F)(F)F)C(F)(F)F)c(OC)c1)C(F)(F)F ZINC000001893002 551726905 /nfs/dbraw/zinc/72/69/05/551726905.db2.gz XWJIMVSKSHMLFL-SFHVURJKSA-N -2 3 562.385 4.589 50 30 KJEAHL O=C1[N-]/C(=N/N=C/c2cc(Br)ccc2[O-])S[C@@H]1Cc1cc(C(F)(F)F)ccc1Cl ZINC000002206422 551793485 /nfs/dbraw/zinc/79/34/85/551793485.db2.gz NBOYXRAPZAWGAU-GXNZFZFGSA-N -2 3 506.731 4.991 50 30 KJEAHL COc1ccc([N-]S(=O)(=O)c2ccc3c(c2)C(=N[O-])c2cc(S(=O)(=O)[N-]c4ccc(OC)cc4)ccc2-3)cc1 ZINC000003010360 552256468 /nfs/dbraw/zinc/25/64/68/552256468.db2.gz LWSZHVKZHJFXSN-UHFFFAOYSA-N -3 3 565.629 4.512 50 30 KJEAHL N#Cc1ccc(COC(=O)c2cc([N-]S(=O)(=O)c3ccc(F)cc3)cc([N-]S(=O)(=O)c3ccc(F)cc3)c2)cc1 ZINC000003303284 552347469 /nfs/dbraw/zinc/34/74/69/552347469.db2.gz UQDPOTHSFFHRJC-UHFFFAOYSA-N -2 3 583.594 4.795 50 30 KJEAHL O=S1(=O)OC(c2ccc([O-])c(Br)c2)(c2ccc([O-])c(Br)c2)c2ccccc21 ZINC000004262362 552454075 /nfs/dbraw/zinc/45/40/75/552454075.db2.gz OYCLSQDXZMROJK-UHFFFAOYSA-N -2 3 512.175 4.634 50 30 KJEAHL Cc1ccccc1[N-]S(=O)(=O)c1cc2c(c([N+](=O)[O-])c1)-c1c(cc(S(=O)(=O)[N-]c3ccccc3C)cc1[N+](=O)[O-])C2=N[O-] ZINC000008387186 552993701 /nfs/dbraw/zinc/99/37/01/552993701.db2.gz UOJRGQSRDDPKEV-UHFFFAOYSA-N -3 3 623.625 4.928 50 30 KJEAHL CCCCN(CCCC)c1nc([N-]N=C2c3ccccc3NC2=O)nc([N-]c2ccc([N+](=O)[O-])cc2)n1 ZINC000008427577 553020238 /nfs/dbraw/zinc/02/02/38/553020238.db2.gz AHSBKGYCXLBUDM-UHFFFAOYSA-N -2 3 503.567 4.698 50 30 KJEAHL COc1ccc([C@@H]2C(=C([O-])c3ccc(Br)cc3)C(=O)C(=O)N2c2cccc(C(=O)[O-])c2)cc1OC ZINC000008694698 553120402 /nfs/dbraw/zinc/12/04/02/553120402.db2.gz DDVXBJCJMIBODN-JOCHJYFZSA-N -2 3 538.350 4.947 50 30 KJEAHL COc1ccc([C@H]2C(=C([O-])c3ccc(Br)cc3)C(=O)C(=O)N2c2cccc(C(=O)[O-])c2)cc1OC ZINC000008694699 553120330 /nfs/dbraw/zinc/12/03/30/553120330.db2.gz DDVXBJCJMIBODN-QFIPXVFZSA-N -2 3 538.350 4.947 50 30 KJEAHL Cc1nc(NC([O-])=NS(=O)(=O)c2ccccc2Cl)[n-]c(=O)c1Oc1ccc(Cl)cc1Cl ZINC000008965064 553195071 /nfs/dbraw/zinc/19/50/71/553195071.db2.gz XJTJSTQOYJCRCA-UHFFFAOYSA-N -2 3 503.751 4.958 50 30 KJEAHL Cc1nc(NC(=O)N=S(=O)([O-])c2ccccc2Cl)[n-]c(=O)c1Oc1ccc(Cl)cc1Cl ZINC000008965064 553195069 /nfs/dbraw/zinc/19/50/69/553195069.db2.gz XJTJSTQOYJCRCA-UHFFFAOYSA-N -2 3 503.751 4.958 50 30 KJEAHL O=C1[N-]/C(=N\N=C\c2cc(Br)ccc2[O-])S[C@H]1Cc1cc(C(F)(F)F)ccc1Cl ZINC000009272351 553231756 /nfs/dbraw/zinc/23/17/56/553231756.db2.gz NBOYXRAPZAWGAU-IVAGEXIMSA-N -2 3 506.731 4.991 50 30 KJEAHL COc1ccccc1[N-]S(=O)(=O)c1ccc([N-]N=C2C(=O)Nc3ccc(C(C)C)cc32)c([N+](=O)[O-])c1 ZINC000012529146 553385226 /nfs/dbraw/zinc/38/52/26/553385226.db2.gz ZURVFOBOSKXJEK-UHFFFAOYSA-N -2 3 509.544 4.945 50 30 KJEAHL COc1ccc(-c2csc(-n3[n-]c(-c4ccc([N+](=O)[O-])cc4)c(N=Nc4ccc([O-])cc4)c3=O)n2)cc1 ZINC000013894534 553494391 /nfs/dbraw/zinc/49/43/91/553494391.db2.gz JLFVPFYCRQDFJG-NFFVHWSESA-N -2 3 514.523 4.652 50 30 KJEAHL O=C([O-])COc1ccc([C@@H]2c3c(=O)n(-c4ccccc4)[n-]c3NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1 ZINC000018196380 553608614 /nfs/dbraw/zinc/60/86/14/553608614.db2.gz DOTYQIRKWCANRX-XDHUDOTRSA-N -2 3 513.575 4.649 50 30 KJEAHL O=C([O-])COc1ccccc1[C@@H]1c2c(=O)n(-c3ccccc3)[n-]c2NC2=C1C(=O)C[C@@H](c1cccs1)C2 ZINC000018196382 553608666 /nfs/dbraw/zinc/60/86/66/553608666.db2.gz BEUCJCBNGKKQIM-FYSMJZIKSA-N -2 3 513.575 4.649 50 30 KJEAHL O=c1c2c([n-]n1-c1ccccc1)NC1=C(C(=O)C[C@H](c3cccs3)C1)[C@H]2c1cc([N+](=O)[O-])ccc1[O-] ZINC000018197467 553608893 /nfs/dbraw/zinc/60/88/93/553608893.db2.gz ZDJZOOSOCCJPLA-JLCFBVMHSA-N -2 3 500.536 4.799 50 30 KJEAHL O=c1c2c([n-]n1-c1ccccc1)NC1=C(C(=O)C[C@H](c3cccs3)C1)[C@@H]2c1cc([N+](=O)[O-])ccc1[O-] ZINC000018197469 553608950 /nfs/dbraw/zinc/60/89/50/553608950.db2.gz ZDJZOOSOCCJPLA-PEBXRYMYSA-N -2 3 500.536 4.799 50 30 KJEAHL O=c1c2c([n-]n1-c1ccccc1)NC1=C(C(=O)C[C@@H](c3cccs3)C1)[C@H]2c1cc([N+](=O)[O-])ccc1[O-] ZINC000018197471 553608991 /nfs/dbraw/zinc/60/89/91/553608991.db2.gz ZDJZOOSOCCJPLA-RCDICMHDSA-N -2 3 500.536 4.799 50 30 KJEAHL O=c1c2c([n-]n1-c1ccccc1)NC1=C(C(=O)C[C@@H](c3cccs3)C1)[C@@H]2c1cc([N+](=O)[O-])ccc1[O-] ZINC000018197472 553608918 /nfs/dbraw/zinc/60/89/18/553608918.db2.gz ZDJZOOSOCCJPLA-FPTDNZKUSA-N -2 3 500.536 4.799 50 30 KJEAHL Cc1ccc(Nc2nc(N=NCc3cccc([N+](=O)[O-])c3[O-])nc([N-]c3ccc([N+](=O)[O-])cc3)n2)cc1C ZINC000036020501 554139329 /nfs/dbraw/zinc/13/93/29/554139329.db2.gz YXHCIHIKVQJMMS-DHRITJCHSA-N -2 3 515.490 4.944 50 30 KJEAHL Cc1ccc(Nc2nc(N=NCc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])nc([N-]c3ccc([N+](=O)[O-])cc3)n2)cc1C ZINC000060188482 554502838 /nfs/dbraw/zinc/50/28/38/554502838.db2.gz JAMQBZWFFQAFBE-BRJLIKDPSA-N -2 3 560.487 4.852 50 30 KJEAHL CC(C)(C)c1cc(/C=N/CC/N=C/c2cc(C(C)(C)C)cc(CN3CCOCC3)c2[O-])c([O-])c(CN2CCOCC2)c1 ZINC000060290876 554505003 /nfs/dbraw/zinc/50/50/03/554505003.db2.gz MAEYPXSULABSLQ-JTOYJDTJSA-N -2 3 578.798 4.895 50 30 KJEAHL CCOc1ccccc1C(=O)NC([N-]c1ccc([C@@]([O-])(C(=O)OC)C(F)(F)F)cc1OC)(C(F)(F)F)C(F)(F)F ZINC000095725695 553710639 /nfs/dbraw/zinc/71/06/39/553710639.db2.gz ZSGOLOIZXSIOTC-LJQANCHMSA-N -2 3 592.411 4.680 50 30 KJEAHL CCOc1ccccc1C(=O)NC([N-]c1ccc([C@]([O-])(C(=O)OC)C(F)(F)F)cc1OC)(C(F)(F)F)C(F)(F)F ZINC000095725696 553710634 /nfs/dbraw/zinc/71/06/34/553710634.db2.gz ZSGOLOIZXSIOTC-IBGZPJMESA-N -2 3 592.411 4.680 50 30 KJEAHL Cc1ccc(S(=O)(=O)[N-]c2ccccc2/C=N/CC(O)C/N=C/c2ccccc2[N-]S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000097965292 553904131 /nfs/dbraw/zinc/90/41/31/553904131.db2.gz DPJMCEGTZOMLLR-CRDPYYQKSA-N -2 3 604.754 4.804 50 30 KJEAHL [O-]c1c(I)cc(I)cc1C=Nn1c(=S)[n-]nc1C1CCCCC1 ZINC000097970023 553948660 /nfs/dbraw/zinc/94/86/60/553948660.db2.gz LDQDBCZMRNJTSP-QGMBQPNBSA-N -2 3 554.195 4.785 50 30 KJEAHL COc1ccc(-c2csc(-n3[n-]c(-c4ccc([N+](=O)[O-])cc4)c(N=Nc4ccc([O-])cc4)c3=O)n2)cc1 ZINC000100005913 554178004 /nfs/dbraw/zinc/17/80/04/554178004.db2.gz JLFVPFYCRQDFJG-WEMUOSSPSA-N -2 3 514.523 4.652 50 30 KJEAHL O=[N+]([O-])c1ccc([N-]c2nc(N=NCc3cc(Br)cc(Br)c3[O-])nc(N3CCCC3)n2)cc1 ZINC000100028324 554184160 /nfs/dbraw/zinc/18/41/60/554184160.db2.gz BWIDDQKVCBYGMC-FOKLQQMPSA-N -2 3 578.225 4.800 50 30 KJEAHL CC1(C)SC(=S)N(/N=C/c2cc(Br)ccc2[O-])[C@@H]1N([O-])C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000100099302 554219563 /nfs/dbraw/zinc/21/95/63/554219563.db2.gz VXXFCLFWNNZLGY-PPAWOMOGSA-N -2 3 540.421 4.759 50 30 KJEAHL CC1(C)SC(=S)N(/N=C/c2cc(Br)ccc2[O-])[C@H]1N([O-])C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000100099307 554219610 /nfs/dbraw/zinc/21/96/10/554219610.db2.gz VXXFCLFWNNZLGY-CTJICSLTSA-N -2 3 540.421 4.759 50 30 KJEAHL [O-]c1c(Br)cc(Br)c(C=N[N-]c2nnc3c4ccccc4[nH]c3n2)c1Br ZINC000100443306 554393978 /nfs/dbraw/zinc/39/39/78/554393978.db2.gz GTGHHGYFCJXBHM-CGOBSMCZSA-N -2 3 541.001 4.945 50 30 KJEAHL COc1cc([C@@H]2c3c([n-]n(-c4ccccc4)c3=O)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc([N+](=O)[O-])c1[O-] ZINC000102050774 554870943 /nfs/dbraw/zinc/87/09/43/554870943.db2.gz WSVOPHVIVLYTPP-FPTDNZKUSA-N -2 3 530.562 4.808 50 30 KJEAHL COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[n-]n(-c4ccccc4)c(=O)c2[C@H]3c2ccc(OCC(=O)[O-])cc2)cc1OC ZINC000102051306 554871495 /nfs/dbraw/zinc/87/14/95/554871495.db2.gz WQUAWQIFRJYHFK-MMTVBGGISA-N -2 3 567.598 4.604 50 30 KJEAHL O=C([O-])c1n[nH]c2ccc(N3C(=O)C(=O)C(=C([O-])c4ccccc4)[C@@H]3c3cc(Br)cs3)cc21 ZINC000102762830 555053273 /nfs/dbraw/zinc/05/32/73/555053273.db2.gz JKVQCIJCSZQEOW-ZMESVYRVSA-N -2 3 524.352 4.711 50 30 KJEAHL O=C([O-])c1n[nH]c2ccc(N3C(=O)C(=O)C(=C([O-])c4ccccc4)[C@@H]3c3cc(Br)cs3)cc21 ZINC000102762832 555053284 /nfs/dbraw/zinc/05/32/84/555053284.db2.gz JKVQCIJCSZQEOW-BWHWTHMTSA-N -2 3 524.352 4.711 50 30 KJEAHL O=C([O-])c1n[nH]c2ccc(N3C(=O)C(=O)C(=C([O-])c4ccccc4)[C@H]3c3cc(Br)cs3)cc21 ZINC000102762834 555053379 /nfs/dbraw/zinc/05/33/79/555053379.db2.gz JKVQCIJCSZQEOW-WENBPLFZSA-N -2 3 524.352 4.711 50 30 KJEAHL O=C([O-])c1n[nH]c2ccc(N3C(=O)C(=O)C(=C([O-])c4ccccc4)[C@H]3c3cc(Br)cs3)cc21 ZINC000102762836 555053430 /nfs/dbraw/zinc/05/34/30/555053430.db2.gz JKVQCIJCSZQEOW-QGBVPWCLSA-N -2 3 524.352 4.711 50 30 KJEAHL COc1ccccc1[N-]S(=O)(=O)c1ccc([N-]N=C2C(=O)Nc3c2cccc3Br)c([N+](=O)[O-])c1 ZINC000102983865 555189696 /nfs/dbraw/zinc/18/96/96/555189696.db2.gz PIQDQGILDCPQPT-UHFFFAOYSA-N -2 3 546.359 4.585 50 30 KJEAHL C=C(C)COc1cc([C@@H]2CC(=O)Oc3cc(=O)c4c([O-])c([O-])c(-c5ccc(O)c(O)c5)oc-4c32)ccc1OC ZINC000108447775 571423927 /nfs/dbraw/zinc/42/39/27/571423927.db2.gz GURRMZGELQQUSQ-INIZCTEOSA-N -2 3 532.501 4.687 50 30 biogenic KJEAHL C=C(C)COc1cc([C@H]2CC(=O)Oc3cc(=O)c4c([O-])c([O-])c(-c5ccc(O)c(O)c5)oc-4c32)ccc1OC ZINC000108447778 571423872 /nfs/dbraw/zinc/42/38/72/571423872.db2.gz GURRMZGELQQUSQ-MRXNPFEDSA-N -2 3 532.501 4.687 50 30 biogenic KJEAHL C=C(C)COc1c(OC)cccc1[C@@H]1CC(=O)Oc2cc(=O)c3c([O-])c([O-])c(-c4ccc(O)c(O)c4)oc-3c21 ZINC000108449800 571425054 /nfs/dbraw/zinc/42/50/54/571425054.db2.gz QGECHAFXHRIAAV-INIZCTEOSA-N -2 3 532.501 4.687 50 30 biogenic KJEAHL C=C(C)COc1c(OC)cccc1[C@H]1CC(=O)Oc2cc(=O)c3c([O-])c([O-])c(-c4ccc(O)c(O)c4)oc-3c21 ZINC000108449801 571425012 /nfs/dbraw/zinc/42/50/12/571425012.db2.gz QGECHAFXHRIAAV-MRXNPFEDSA-N -2 3 532.501 4.687 50 30 biogenic KJEAHL C=C(C)COc1ccc([C@@H]2CC(=O)Oc3cc(=O)c4c([O-])c([O-])c(-c5ccc(O)c(O)c5)oc-4c32)cc1OC ZINC000108450874 571425458 /nfs/dbraw/zinc/42/54/58/571425458.db2.gz JUWMHFHTVSCACN-INIZCTEOSA-N -2 3 532.501 4.687 50 30 biogenic KJEAHL C=C(C)COc1ccc([C@H]2CC(=O)Oc3cc(=O)c4c([O-])c([O-])c(-c5ccc(O)c(O)c5)oc-4c32)cc1OC ZINC000108450878 571425533 /nfs/dbraw/zinc/42/55/33/571425533.db2.gz JUWMHFHTVSCACN-MRXNPFEDSA-N -2 3 532.501 4.687 50 30 biogenic KJEAHL Cc1ccc([N-]S(=O)(=O)c2cc3c(c([N+](=O)[O-])c2)-c2c(cc(S(=O)(=O)[N-]c4ccc(C)cc4)cc2[N+](=O)[O-])C3=N[O-])cc1 ZINC000150378600 571466848 /nfs/dbraw/zinc/46/68/48/571466848.db2.gz RIIKKUNQFVYLJH-UHFFFAOYSA-N -3 3 623.625 4.928 50 30 KJEAHL O=c1c2c([n-]n1-c1ccccc1)NC1=C(C(=O)CCC1)[C@@H]2c1cc(I)cc(I)c1[O-] ZINC000150388509 571470971 /nfs/dbraw/zinc/47/09/71/571470971.db2.gz JCUDGNLAVDYWKQ-KRWDZBQOSA-N -2 3 625.204 4.645 50 30 KJEAHL O=c1c2c([n-]n1-c1ccccc1)NC1=C(C(=O)CCC1)[C@H]2c1cc(I)cc(I)c1[O-] ZINC000150388513 571470965 /nfs/dbraw/zinc/47/09/65/571470965.db2.gz JCUDGNLAVDYWKQ-QGZVFWFLSA-N -2 3 625.204 4.645 50 30 KJEAHL COc1ccc([N-]S(=O)(=O)c2ccc(C(C)N=Nc3ccc(S(=O)(=O)[N-]c4ccccc4C(=O)[O-])cc3[N+](=O)[O-])cc2)cc1 ZINC000254616956 1067150084 /nfs/dbraw/zinc/15/00/84/1067150084.db2.gz IBOFELSGXBIDJV-UHFFFAOYSA-N -3 3 639.668 4.739 50 30 KJEAHL CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)Nc3cc(Br)c([O-])c(Br)c3)C1=O)O2 ZINC000820386009 1066502463 /nfs/dbraw/zinc/50/24/63/1066502463.db2.gz MAWKFVSUUMKOGC-OMHSXHNCSA-N -2 3 593.224 4.911 50 30 KJEAHL