smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(N2C(=O)/C(=C/c3cc(C)n(-c4ccc(C(=O)[O-])cc4C)c3C)C(=O)[N-]C2=S)c(OC)c1 ZINC000000681560 551524337 /nfs/dbraw/zinc/52/43/37/551524337.db2.gz NRVBWTQLTILKBK-UDWIEESQSA-N -2 0 519.579 3.949 50 10 KHCARL O=C([O-])c1ccccc1-c1ccc(/C=C2\C(=O)[N-]N(c3ccc(I)cc3)C2=O)o1 ZINC000001170150 551620139 /nfs/dbraw/zinc/62/01/39/551620139.db2.gz YHICMAPXDLCTJK-GZTJUZNOSA-N -2 0 500.248 3.711 50 10 KHCARL Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(Cl)c3)C2=O)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1 ZINC000002156446 551779679 /nfs/dbraw/zinc/77/96/79/551779679.db2.gz JICUQZNLMIVTEY-KEBDBYFISA-N -3 0 523.954 3.975 50 10 KHCARL Cc1cc(N2C(=O)[N-]C(=O)C(=Cc3cc(Br)ccc3OCC(=O)[O-])C2=O)ccc1Br ZINC000002193082 551791295 /nfs/dbraw/zinc/79/12/95/551791295.db2.gz HKOGLSRIGZKWGO-RIYZIHGNSA-N -2 0 538.148 3.650 50 10 KHCARL O=C([O-])C[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2cc([N+](=O)[O-])ccc2OCc2ccccc2Cl)SC1=S ZINC000002221198 551796271 /nfs/dbraw/zinc/79/62/71/551796271.db2.gz KZWBLHDEBPMJQA-QTISIFFUSA-N -2 0 522.944 3.956 50 10 KHCARL O=C([O-])C[C@H](C(=O)[O-])N1C(=O)/C(=C/c2cc([N+](=O)[O-])ccc2OCc2ccccc2Cl)SC1=S ZINC000002221200 551796266 /nfs/dbraw/zinc/79/62/66/551796266.db2.gz KZWBLHDEBPMJQA-TUBDAXHVSA-N -2 0 522.944 3.956 50 10 KHCARL COc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(F)cc3)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000002262668 552084967 /nfs/dbraw/zinc/08/49/67/552084967.db2.gz TXNHGAPOKDSJCJ-UDWIEESQSA-N -2 0 506.511 3.943 50 10 KHCARL CC(C)(C)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCC(=O)[O-])c(Br)c3)C2=O)cc1 ZINC000002301362 551808093 /nfs/dbraw/zinc/80/80/93/551808093.db2.gz KTGMAWQFCIDFIB-MHWRWJLKSA-N -2 0 501.333 3.876 50 10 KHCARL COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C(C)C)cc3)C2=O)cc(Br)c1OCC(=O)[O-] ZINC000002306527 552090301 /nfs/dbraw/zinc/09/03/01/552090301.db2.gz IJLAPYORPLVHMH-LZYBPNLTSA-N -2 0 517.332 3.711 50 10 KHCARL CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)cc(Br)c1OCC(=O)[O-] ZINC000002948122 552228427 /nfs/dbraw/zinc/22/84/27/552228427.db2.gz OSZMOTIILJKSQD-LZYBPNLTSA-N -2 0 517.332 3.594 50 10 KHCARL CCc1ccccc1N1C(=O)/C(=C/c2cc(C)n(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)c2C)C(=O)[N-]C1=S ZINC000004083864 552434448 /nfs/dbraw/zinc/43/44/48/552434448.db2.gz MMQRSFFSKMGAMF-FYJGNVAPSA-N -3 0 517.563 3.884 50 10 KHCARL O=S(=O)([O-])c1cc2ccc(O)c(N=Nc3ccc(S(=O)(=O)[O-])c4ccccc34)c2c(S(=O)(=O)[O-])c1 ZINC000004261846 552454058 /nfs/dbraw/zinc/45/40/58/552454058.db2.gz JZGWEIPJUAIDHM-QURGRASLSA-N -3 0 538.537 3.854 50 10 endogenous,in-man KHCARL Cc1ccc(N2[N-]C(=O)/C(=C\c3ccc(-c4ccc(S(=O)(=O)[N-]c5nccs5)cc4)o3)C2=O)cc1 ZINC000006038859 552520816 /nfs/dbraw/zinc/52/08/16/552520816.db2.gz KWGPASYYTLEJIW-XSFVSMFZSA-N -2 0 506.565 3.974 50 10 KHCARL COc1cc([N-]S(=O)(=O)c2ccc(N=Cc3c(C)[n-]n(-c4ccc(Cl)cc4)c3=O)cc2)nc(OC)n1 ZINC000006075652 1066327475 /nfs/dbraw/zinc/32/74/75/1066327475.db2.gz PKTYAOBSXVOQTE-UYRXBGFRSA-N -2 0 528.978 3.667 50 10 KHCARL Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(S(=O)(=O)[O-])c(Nc3nc(Cl)nc(Cl)n3)c2)c2c1C(=O)c1ccccc1C2=O ZINC000006830021 552974187 /nfs/dbraw/zinc/97/41/87/552974187.db2.gz RTLULCVBFCRQKI-UHFFFAOYSA-N -2 0 637.439 3.517 50 10 KHCARL Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(Nc3nc(Cl)nc(Nc4ccc(S(=O)(=O)[O-])cc4)n3)c(S(=O)(=O)[O-])c2)c2c1C(=O)c1ccccc1C2=O ZINC000008035172 552983917 /nfs/dbraw/zinc/98/39/17/552983917.db2.gz IYZXGLGVLYBKAI-UHFFFAOYSA-N -3 0 774.171 3.854 50 10 KHCARL Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(Nc3nc(Cl)nc(Nc4cccc(S(=O)(=O)[O-])c4)n3)c(S(=O)(=O)[O-])c2)c2c1C(=O)c1ccccc1C2=O ZINC000008295160 552985436 /nfs/dbraw/zinc/98/54/36/552985436.db2.gz JQYMGXZJTCOARG-UHFFFAOYSA-N -3 0 774.171 3.854 50 10 in-vivo KHCARL COc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCC(=O)Nc1ccc(C(=O)[O-])cc1 ZINC000008432707 553026956 /nfs/dbraw/zinc/02/69/56/553026956.db2.gz KBUQEGPSUFOQKR-NDENLUEZSA-N -2 0 549.923 3.731 50 10 KHCARL COc1cc([N-]S(=O)(=O)c2ccc(N=Cc3c(C)[n-]n(-c4ccc(I)cc4)c3=O)cc2)nc(OC)n1 ZINC000008440974 553039233 /nfs/dbraw/zinc/03/92/33/553039233.db2.gz AYEZXTMIKHBBGX-UYRXBGFRSA-N -2 0 620.429 3.618 50 10 KHCARL Cc1ccc(N2[N-]C(=O)/C(=C/c3ccc(-c4ccc(S(=O)(=O)[N-]c5nccs5)cc4)o3)C2=O)cc1 ZINC000008442294 553043226 /nfs/dbraw/zinc/04/32/26/553043226.db2.gz KWGPASYYTLEJIW-ZHZULCJRSA-N -2 0 506.565 3.974 50 10 KHCARL CCOc1cc(/C=C2\C(=O)N(c3ccc(C(=O)[O-])cc3)N=C2C)cc(I)c1OCC(=O)[O-] ZINC000008443817 553048031 /nfs/dbraw/zinc/04/80/31/553048031.db2.gz KCEGZVQTKYJNBO-PXNMLYILSA-N -2 0 550.305 3.658 50 10 KHCARL COc1ccc(N2C(=O)/C(=C/c3cc(C)n(-c4cc(C(=O)[O-])ccc4C)c3C)C(=O)[N-]C2=S)c(OC)c1 ZINC000008451795 553062008 /nfs/dbraw/zinc/06/20/08/553062008.db2.gz BCSJZFNDSFEOQR-RGVLZGJSSA-N -2 0 519.579 3.949 50 10 KHCARL COc1ccc(N2C(=O)/C(=C/c3cc(C)n(-c4cccc(C(=O)[O-])c4C)c3C)C(=O)[N-]C2=S)c(OC)c1 ZINC000008451796 553062220 /nfs/dbraw/zinc/06/22/20/553062220.db2.gz UZKACOSJROAADZ-UDWIEESQSA-N -2 0 519.579 3.949 50 10 KHCARL COc1cc([N-]S(=O)(=O)c2ccc(N=Cc3c(C)[n-]n(-c4ccc(C)cc4C)c3=O)cc2)nc(OC)n1 ZINC000008575172 553078028 /nfs/dbraw/zinc/07/80/28/553078028.db2.gz ZBGOMRBIQQCANZ-ZHZULCJRSA-N -2 0 522.587 3.630 50 10 KHCARL COc1cc([N-]S(=O)(=O)c2ccc(N=Cc3c(C)[n-]n(-c4ccc(C)c(C)c4)c3=O)cc2)nc(OC)n1 ZINC000008575655 553078041 /nfs/dbraw/zinc/07/80/41/553078041.db2.gz OBTXGBGIDGTYBI-KGENOOAVSA-N -2 0 522.587 3.630 50 10 KHCARL COc1ccc(N2C(=O)/C(=C/c3ccc(OCc4ccc(C(=O)[O-])cc4)c(OC)c3)C(=O)[N-]C2=S)cc1 ZINC000009310981 553239261 /nfs/dbraw/zinc/23/92/61/553239261.db2.gz LHDFQBXXSIPTMX-FYJGNVAPSA-N -2 0 518.547 3.812 50 10 KHCARL CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(C)n(-c4cc(C(=O)[O-])cc(C(=O)[O-])c4)c3C)C2=O)cc1 ZINC000009311371 553239509 /nfs/dbraw/zinc/23/95/09/553239509.db2.gz QROUHJNPXMFNLE-XKZIYDEJSA-N -3 0 501.495 3.719 50 10 KHCARL O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc(/C=C3/SC(=S)N([N-]C(=O)c4cccs4)C3=O)o2)c1 ZINC000009762450 553303074 /nfs/dbraw/zinc/30/30/74/553303074.db2.gz BOVVKHMURGNSMB-CXUHLZMHSA-N -3 0 500.535 3.951 50 10 KHCARL O=C1[N-]N(c2cccc(F)c2)C(=O)/C1=C\c1ccc(-c2ccc(S(=O)(=O)[N-]c3nccs3)cc2)o1 ZINC000009763595 553303416 /nfs/dbraw/zinc/30/34/16/553303416.db2.gz QYMRNHYNTVEJSN-UYRXBGFRSA-N -2 0 510.528 3.804 50 10 KHCARL CCOc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(CC)cc3)C2=O)c(Br)cc1OCC(=O)[O-] ZINC000009891799 553314311 /nfs/dbraw/zinc/31/43/11/553314311.db2.gz NGIGDVWUVQLXFH-SXGWCWSVSA-N -2 0 517.332 3.540 50 10 KHCARL CCOc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Br)c([O-])c(Br)c3)C2=O)cc1 ZINC000009892467 553314926 /nfs/dbraw/zinc/31/49/26/553314926.db2.gz IGPNKOYCLXZTCE-QPEQYQDCSA-N -2 0 510.138 3.982 50 10 KHCARL CC(C)OC(=O)C(=C([O-])C(F)(F)F)c1cc([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)ccc1O ZINC000011852730 553345449 /nfs/dbraw/zinc/34/54/49/553345449.db2.gz QXBUAONWTUYXQO-MRXNPFEDSA-N -2 0 524.857 3.921 50 10 KHCARL CC(C)OC(=O)C(=C([O-])C(F)(F)F)c1cc([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)ccc1O ZINC000011852731 553345465 /nfs/dbraw/zinc/34/54/65/553345465.db2.gz QXBUAONWTUYXQO-INIZCTEOSA-N -2 0 524.857 3.921 50 10 KHCARL CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(C)n(-c4cc(C(=O)[O-])cc(C(=O)[O-])c4)c3C)C2=O)cc1 ZINC000012475576 553371012 /nfs/dbraw/zinc/37/10/12/553371012.db2.gz QROUHJNPXMFNLE-LPYMAVHISA-N -3 0 501.495 3.719 50 10 KHCARL O=C([O-])c1ccccc1-c1ccc(/C=C2/C(=O)[N-]N(c3ccc(I)cc3)C2=O)o1 ZINC000015822170 1066857978 /nfs/dbraw/zinc/85/79/78/1066857978.db2.gz YHICMAPXDLCTJK-BOPFTXTBSA-N -2 0 500.248 3.711 50 10 KHCARL CC(C)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3[nH]c4ccccc4c3CCNC(=O)CCC(=O)[O-])C2=O)cc1 ZINC000017198347 553590475 /nfs/dbraw/zinc/59/04/75/553590475.db2.gz MXFAQXCELRDYLB-QNGOZBTKSA-N -2 0 516.554 3.686 50 10 KHCARL COc1cc([N-]S(=O)(=O)c2ccc(N=Cc3c(C)[n-]n(-c4ccc(Br)cc4)c3=O)cc2)nc(OC)n1 ZINC000018011000 553601373 /nfs/dbraw/zinc/60/13/73/553601373.db2.gz JJEOBEDUJRNJPY-UYRXBGFRSA-N -2 0 573.429 3.776 50 10 KHCARL Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3[nH]c4ccccc4c3CCNC(=O)CCC(=O)[O-])C2=O)c(C)c1 ZINC000020411599 553646538 /nfs/dbraw/zinc/64/65/38/553646538.db2.gz SGYVLKIPDQKRDU-RGEXLXHISA-N -2 0 502.527 3.815 50 10 biogenic KHCARL O=C([O-])c1ccc(-c2ccc(/C=C3/C(=O)[N-]N(c4ccc(I)cc4)C3=O)o2)cc1 ZINC000032099505 553862540 /nfs/dbraw/zinc/86/25/40/553862540.db2.gz MGTPMZAVPRCRTB-BOPFTXTBSA-N -2 0 500.248 3.711 50 10 KHCARL O=C([O-])c1cc(O)ccc1NC(=O)c1ccc(N2C(=O)c3ccc(C(=O)Nc4ccc(O)cc4C(=O)[O-])cc3C2=O)cc1 ZINC000033358238 553953933 /nfs/dbraw/zinc/95/39/33/553953933.db2.gz QVSKSIBYVGADEH-UHFFFAOYSA-N -2 0 581.493 3.799 50 10 biogenic KHCARL O=C([O-])c1ccc(COc2c(I)cc(C=C3C(=O)[N-]C(=O)NC3=O)cc2I)cc1 ZINC000033358383 553955055 /nfs/dbraw/zinc/95/50/55/553955055.db2.gz GJTGHHZDFJXOTF-UHFFFAOYSA-N -2 0 618.121 3.763 50 10 KHCARL COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc(I)c1OCC(=O)[O-] ZINC000059735942 554427346 /nfs/dbraw/zinc/42/73/46/554427346.db2.gz KQQKEWODUBMJRU-AWNIVKPZSA-N -2 0 556.696 3.923 50 10 KHCARL O=C1c2c(O)cc(S(=O)(=O)[O-])cc2C=C(S(=O)(=O)[O-])C1=NNc1ccc(S(=O)(=O)[O-])c2ccccc12 ZINC000072099665 553640118 /nfs/dbraw/zinc/64/01/18/553640118.db2.gz XRBNWBONDUAVJJ-QURGRASLSA-N -3 0 554.536 3.560 50 10 KHCARL O=C1C(S(=O)(=O)[O-])=Cc2cc(S(=O)(=O)[O-])ccc2C1=NNc1c(O)ccc2cc(S(=O)(=O)[O-])ccc21 ZINC000072099669 553640132 /nfs/dbraw/zinc/64/01/32/553640132.db2.gz MFSTXKTXCOJDPY-QURGRASLSA-N -3 0 554.536 3.560 50 10 KHCARL O=S(=O)([O-])c1cc2ccc(O)c(N=Nc3ccc(S(=O)(=O)[O-])c4ccccc34)c2c(S(=O)(=O)[O-])c1 ZINC000085534005 553682489 /nfs/dbraw/zinc/68/24/89/553682489.db2.gz JZGWEIPJUAIDHM-DQRAZIAOSA-N -3 0 538.537 3.854 50 10 KHCARL O=c1c(=NNc2ccc([N+](=O)[O-])cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(=NNc3ccc([N+](=O)[O-])cc3S(=O)(=O)[O-])c(=O)c1=2 ZINC000095736031 553711358 /nfs/dbraw/zinc/71/13/58/553711358.db2.gz NHYIWNJJZPFRTF-OGGGYYITSA-N -4 0 778.646 3.885 50 10 KHCARL O=C([O-])COc1c(I)cc(C=C2C(=O)[N-]C(=O)N(c3ccccc3)C2=O)cc1I ZINC000097960520 553871887 /nfs/dbraw/zinc/87/18/87/553871887.db2.gz MNGUUELOWYPLRC-SDQBBNPISA-N -2 0 618.121 3.866 50 10 KHCARL COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc(I)c1OCC(=O)[O-] ZINC000097960532 553872355 /nfs/dbraw/zinc/87/23/55/553872355.db2.gz KQQKEWODUBMJRU-MLPAPPSSSA-N -2 0 556.696 3.923 50 10 KHCARL CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc(I)c1OCC(=O)[O-] ZINC000097960535 553872288 /nfs/dbraw/zinc/87/22/88/553872288.db2.gz ARVFDMYLKHKMSY-NVNXTCNLSA-N -2 0 550.305 3.968 50 10 KHCARL CCc1nnc([N-]S(=O)(=O)c2ccc(NC=C3C(=O)[N-]C(=O)N(c4ccc(Br)cc4C)C3=O)cc2)s1 ZINC000097961091 553875182 /nfs/dbraw/zinc/87/51/82/553875182.db2.gz LUFADNDCXBQREL-WJDWOHSUSA-N -2 0 591.469 3.551 50 10 KHCARL Cc1cc(Br)c(N2C(=O)[N-]C(=O)C(=CNc3ccc(S(=O)(=O)[N-]c4nccs4)cc3)C2=O)cc1C ZINC000097961092 553875101 /nfs/dbraw/zinc/87/51/01/553875101.db2.gz RJZSVVUGFQKIMB-WJDWOHSUSA-N -2 0 576.454 3.902 50 10 KHCARL O=C([O-])c1cc(O)ccc1NC(=O)c1cc(C(=O)Nc2ccc(O)cc2C(=O)[O-])cc(N2C(=O)c3ccccc3C2=O)c1 ZINC000098002660 554053888 /nfs/dbraw/zinc/05/38/88/554053888.db2.gz JXAJISLVHPOGHJ-UHFFFAOYSA-N -2 0 581.493 3.799 50 10 KHCARL CC(=O)Nc1cc(Nc2nc(N)nc(Cl)n2)ccc1/N=N/c1cc2c(cccc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1 ZINC000100048732 554194084 /nfs/dbraw/zinc/19/40/84/554194084.db2.gz ASDREVVGQFYRTH-QVIHXGFCSA-N -2 0 593.003 3.871 50 10 KHCARL Cc1cc(N2C(=O)[N-]C(=O)C(=Cc3cc(Br)ccc3OCC(=O)[O-])C2=O)ccc1Br ZINC000100100982 554219926 /nfs/dbraw/zinc/21/99/26/554219926.db2.gz HKOGLSRIGZKWGO-ZSOIEALJSA-N -2 0 538.148 3.650 50 10 KHCARL Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Br)c(OCC(=O)[O-])c(Br)c3)C2=O)cc1 ZINC000100137155 554226971 /nfs/dbraw/zinc/22/69/71/554226971.db2.gz ANPIRLSNUCJZKX-AWNIVKPZSA-N -2 0 538.148 3.650 50 10 KHCARL Cc1ccc(N2C(=O)/C(=C/c3cc(Br)c(OCC(=O)[O-])c(Br)c3)C(=O)[N-]C2=S)cc1 ZINC000100137563 554226927 /nfs/dbraw/zinc/22/69/27/554226927.db2.gz UUQCQCPDDFIDRZ-AWNIVKPZSA-N -2 0 554.216 3.815 50 10 KHCARL CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Br)c(OCC(=O)[O-])c(Br)c3)C2=O)cc1 ZINC000100159834 554234087 /nfs/dbraw/zinc/23/40/87/554234087.db2.gz KSJNWNJAWAOCNB-VGOFMYFVSA-N -2 0 552.175 3.904 50 10 KHCARL Cc1cc(C)cc(N2C(=O)[N-]C(=O)C(=Cc3cc(I)c([O-])c(I)c3)C2=O)c1 ZINC000100192357 554245156 /nfs/dbraw/zinc/24/51/56/554245156.db2.gz ZFYBZYVAQUXWLC-AWNIVKPZSA-N -2 0 588.139 3.885 50 10 KHCARL Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Br)c([O-])c(I)c3)C2=O)cc1 ZINC000100192973 554245369 /nfs/dbraw/zinc/24/53/69/554245369.db2.gz XEESGKNANBKVIQ-WUXMJOGZSA-N -2 0 527.112 3.734 50 10 KHCARL O=C([O-])COc1c(Br)cc(/C=C2\C(=O)[N-]C(=S)N(c3ccccc3)C2=O)cc1Br ZINC000100215957 554250352 /nfs/dbraw/zinc/25/03/52/554250352.db2.gz JIAZBVVUDPVDCP-WUXMJOGZSA-N -2 0 540.189 3.506 50 10 KHCARL COc1ccc(N2C(=O)/C(=C/c3cc(Br)c(OCC(=O)[O-])c(Br)c3)C(=O)[N-]C2=S)cc1 ZINC000100215981 554250399 /nfs/dbraw/zinc/25/03/99/554250399.db2.gz RLBLAWXLBCBBHM-AWNIVKPZSA-N -2 0 570.215 3.515 50 10 KHCARL O=C([O-])COc1c(Br)cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(F)cc3)C2=O)cc1Br ZINC000100215992 554250344 /nfs/dbraw/zinc/25/03/44/554250344.db2.gz VEWCLEIZPLTUNU-LFYBBSHMSA-N -2 0 558.179 3.645 50 10 KHCARL CN1C(=O)[N-]C(=O)/C(=C\c2cc(Br)c(OCc3ccc(C(=O)[O-])cc3)c(Br)c2)C1=O ZINC000100216009 554250339 /nfs/dbraw/zinc/25/03/39/554250339.db2.gz JIDCYAGCYKRAHS-AWNIVKPZSA-N -2 0 538.148 3.580 50 10 KHCARL CCOc1cc(/C=C2/C(=O)N(c3ccc(C(=O)[O-])cc3)N=C2C)cc(I)c1OCC(=O)[O-] ZINC000100225699 554252918 /nfs/dbraw/zinc/25/29/18/554252918.db2.gz KCEGZVQTKYJNBO-LZYBPNLTSA-N -2 0 550.305 3.658 50 10 KHCARL CCOc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Br)c(OCC(=O)[O-])c(Br)c3)C2=O)cc1 ZINC000100235786 554258295 /nfs/dbraw/zinc/25/82/95/554258295.db2.gz NNYAYWCDGBFLAB-VGOFMYFVSA-N -2 0 568.174 3.740 50 10 KHCARL CCOc1ccc(N2C(=O)/C(=C/c3cc(Br)c(OCC(=O)[O-])c(Br)c3)C(=O)[N-]C2=S)cc1 ZINC000100241464 554260580 /nfs/dbraw/zinc/26/05/80/554260580.db2.gz SDZMQYJEBCOAMM-VGOFMYFVSA-N -2 0 584.242 3.905 50 10 KHCARL CCOc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(Br)c3)C2=O)ccc1O[C@@H](C)C(=O)[O-] ZINC000100276422 554273402 /nfs/dbraw/zinc/27/34/02/554273402.db2.gz FDJYZCPLHSDYFB-RGZVIEDOSA-N -2 0 519.373 3.531 50 10 KHCARL CCOc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(Br)c3)C2=O)ccc1O[C@H](C)C(=O)[O-] ZINC000100276426 554273314 /nfs/dbraw/zinc/27/33/14/554273314.db2.gz FDJYZCPLHSDYFB-GFQQVXNGSA-N -2 0 519.373 3.531 50 10 KHCARL COc1cc(/C=C2\C(=O)N(c3ccc(C(=O)[O-])cc3)N=C2C)ccc1OCC(=O)Nc1ccc(C(=O)[O-])cc1 ZINC000100310601 554300665 /nfs/dbraw/zinc/30/06/65/554300665.db2.gz SGXAEDAUXBPTCC-XKZIYDEJSA-N -2 0 529.505 3.915 50 10 KHCARL O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc(/C=C3/SC(=O)N(CC(=O)Nc4ccccc4N4CCOCC4)C3=O)o2)c1 ZINC000100365139 554351173 /nfs/dbraw/zinc/35/11/73/554351173.db2.gz NAEXRDPJSJFPNP-OEAKJJBVSA-N -2 0 577.571 3.855 50 10 KHCARL COc1cc([N-]S(=O)(=O)c2ccc(N=Cc3c(C)[n-]n(-c4ccc(I)cc4)c3=O)cc2)nc(OC)n1 ZINC000100374201 554358839 /nfs/dbraw/zinc/35/88/39/554358839.db2.gz AYEZXTMIKHBBGX-CPNJWEJPSA-N -2 0 620.429 3.618 50 10 KHCARL COc1cc([N-]S(=O)(=O)c2ccc(N=Cc3c(C)[n-]n(-c4ccc(C)cc4C)c3=O)cc2)nc(OC)n1 ZINC000100507606 554408156 /nfs/dbraw/zinc/40/81/56/554408156.db2.gz ZBGOMRBIQQCANZ-XSFVSMFZSA-N -2 0 522.587 3.630 50 10 KHCARL COc1cc([N-]S(=O)(=O)c2ccc(N=Cc3c(C)[n-]n(-c4ccc(Br)cc4)c3=O)cc2)nc(OC)n1 ZINC000100507705 554408171 /nfs/dbraw/zinc/40/81/71/554408171.db2.gz JJEOBEDUJRNJPY-CPNJWEJPSA-N -2 0 573.429 3.776 50 10 KHCARL COc1cc([N-]S(=O)(=O)c2ccc(N=Cc3c(C)[n-]n(-c4ccc(Cl)cc4)c3=O)cc2)nc(OC)n1 ZINC000100535655 554412140 /nfs/dbraw/zinc/41/21/40/554412140.db2.gz PKTYAOBSXVOQTE-CPNJWEJPSA-N -2 0 528.978 3.667 50 10 KHCARL COc1cc([N-]S(=O)(=O)c2ccc(N=Cc3c(C)[n-]n(-c4cccc(Cl)c4)c3=O)cc2)nc(OC)n1 ZINC000100535704 554412407 /nfs/dbraw/zinc/41/24/07/554412407.db2.gz BQCCUXZXLLDCSG-CPNJWEJPSA-N -2 0 528.978 3.667 50 10 KHCARL Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1 ZINC000100649270 554436797 /nfs/dbraw/zinc/43/67/97/554436797.db2.gz OETUITNROQBFTH-RGVLZGJSSA-N -3 0 523.954 3.975 50 10 KHCARL O=C1[N-]N(c2ccc(I)cc2)C(=O)/C1=C\c1ccc(-c2cc([N+](=O)[O-])ccc2[O-])o1 ZINC000105319465 1066320827 /nfs/dbraw/zinc/32/08/27/1066320827.db2.gz KSGILHOVJSYPSP-YBEGLDIGSA-N -2 0 517.235 3.626 50 10 KHCARL COC(=O)C[C@H](c1cc2cc3c(cc2[nH]c1=O)OCCO3)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2 ZINC000108447394 571423648 /nfs/dbraw/zinc/42/36/48/571423648.db2.gz FLCMQBPEEHBKIL-MRXNPFEDSA-N -2 0 557.511 3.885 50 10 biogenic KHCARL COC(=O)C[C@@H](c1cc2cc3c(cc2[nH]c1=O)OCCO3)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2 ZINC000108447397 571423642 /nfs/dbraw/zinc/42/36/42/571423642.db2.gz FLCMQBPEEHBKIL-INIZCTEOSA-N -2 0 557.511 3.885 50 10 biogenic KHCARL 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 571424291 /nfs/dbraw/zinc/42/42/91/571424291.db2.gz BQXTVRQTLUHJIV-MRXNPFEDSA-N -2 0 536.489 3.744 50 10 biogenic KHCARL 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 571424158 /nfs/dbraw/zinc/42/41/58/571424158.db2.gz BQXTVRQTLUHJIV-INIZCTEOSA-N -2 0 536.489 3.744 50 10 biogenic KHCARL COC(=O)COc1cc([C@@H](CC(=O)OC)c2c(=O)c(O)c([O-])c3c(O)cc(-c4ccccc4)oc2-3)ccc1OC ZINC000108449427 571424747 /nfs/dbraw/zinc/42/47/47/571424747.db2.gz KJASBHVGXHWVMA-QGZVFWFLSA-N -2 0 550.516 3.832 50 10 biogenic KHCARL COC(=O)COc1cc([C@H](CC(=O)OC)c2c(=O)c(O)c([O-])c3c(O)cc(-c4ccccc4)oc2-3)ccc1OC ZINC000108449431 571424756 /nfs/dbraw/zinc/42/47/56/571424756.db2.gz KJASBHVGXHWVMA-KRWDZBQOSA-N -2 0 550.516 3.832 50 10 biogenic KHCARL CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(I)c(OCC(=O)[O-])c(I)c3)C2=O)cc1 ZINC000150343239 571458908 /nfs/dbraw/zinc/45/89/08/571458908.db2.gz XDZURLVJQIQCCJ-VGOFMYFVSA-N -2 0 646.175 3.588 50 10 KHCARL CCOc1ccc(N2C(=O)/C(=C/c3cc(I)c(OCC(=O)[O-])c(I)c3)C(=O)[N-]C2=S)cc1 ZINC000150403029 571478473 /nfs/dbraw/zinc/47/84/73/571478473.db2.gz KZLVDMCFAMJUPS-VGOFMYFVSA-N -2 0 678.242 3.589 50 10 KHCARL O=C([O-])c1ccc([C@@H](CC(=O)N2CCOCC2)c2c(=O)c(O)c([O-])c3c(O)cc(-c4ccccc4)oc2-3)cc1 ZINC000217786417 571602517 /nfs/dbraw/zinc/60/25/17/571602517.db2.gz JWRRCOMLFONYTK-LJQANCHMSA-N -2 0 531.517 3.656 50 10 KHCARL O=C([O-])c1ccc([C@H](CC(=O)N2CCOCC2)c2c(=O)c(O)c([O-])c3c(O)cc(-c4ccccc4)oc2-3)cc1 ZINC000217786518 1066514202 /nfs/dbraw/zinc/51/42/02/1066514202.db2.gz JWRRCOMLFONYTK-IBGZPJMESA-N -2 0 531.517 3.656 50 10 KHCARL Cc1[n-]n(-c2cccc(S(=O)(=O)[O-])c2)c(=O)c1NN=C1C(=O)C=C(S(=O)(=O)[O-])c2ccccc21 ZINC000256006430 572304997 /nfs/dbraw/zinc/30/49/97/572304997.db2.gz VGKHKXLKQJVMER-UHFFFAOYSA-N -3 0 504.502 3.654 50 10 KHCARL O=C1C(S(=O)(=O)[O-])=Cc2cc(S(=O)(=O)[O-])ccc2C1=NNc1ccc(S(=O)(=O)[O-])c2ccccc12 ZINC000257355004 1066502886 /nfs/dbraw/zinc/50/28/86/1066502886.db2.gz IRPXADUBAQAOKL-UHFFFAOYSA-N -3 0 538.537 3.854 50 10 KHCARL O=C1C(S(=O)(=O)[O-])=Cc2cc(S(=O)(=O)[O-])ccc2C1=NNc1c(O)cc(S(=O)(=O)[O-])c2ccccc21 ZINC000257373212 572322319 /nfs/dbraw/zinc/32/23/19/572322319.db2.gz QTZMAXMJTAFVLL-UHFFFAOYSA-N -3 0 554.536 3.560 50 10 KHCARL Cc1c(/C(c2ccccc2S(=O)(=O)[O-])=C2/C[C@H](C(C)C)C(=O)[C@H](CN(CC(=O)[O-])CC(=O)[O-])[C@H]2C)cc(C(C)C)c(O)c1CN(CC(=O)[O-])CC(=O)[O-] ZINC000504688717 1066506199 /nfs/dbraw/zinc/50/61/99/1066506199.db2.gz HIEMKKVAUHDMPJ-AMQVOIKTSA-N -5 0 760.859 3.812 50 10 KHCARL Cc1c(/C(c2ccccc2S(=O)(=O)[O-])=C2/C[C@H](C(C)C)C(=O)[C@H](CN(CC(=O)[O-])CC(=O)[O-])[C@@H]2C)cc(C(C)C)c(O)c1CN(CC(=O)[O-])CC(=O)[O-] ZINC000504688718 1066506065 /nfs/dbraw/zinc/50/60/65/1066506065.db2.gz HIEMKKVAUHDMPJ-JPQKPXPLSA-N -5 0 760.859 3.812 50 10 KHCARL Cc1c(/C(c2ccccc2S(=O)(=O)[O-])=C2\C[C@H](C(C)C)C(=O)[C@H](CN(CC(=O)[O-])CC(=O)[O-])[C@H]2C)cc(C(C)C)c(O)c1CN(CC(=O)[O-])CC(=O)[O-] ZINC000606302641 1066509509 /nfs/dbraw/zinc/50/95/09/1066509509.db2.gz HIEMKKVAUHDMPJ-SUNCYPDTSA-N -5 0 760.859 3.812 50 10 KHCARL Cc1c(/C(c2ccccc2S(=O)(=O)[O-])=C2\C[C@H](C(C)C)C(=O)[C@H](CN(CC(=O)[O-])CC(=O)[O-])[C@@H]2C)cc(C(C)C)c(O)c1CN(CC(=O)[O-])CC(=O)[O-] ZINC000606302659 1066509354 /nfs/dbraw/zinc/50/93/54/1066509354.db2.gz HIEMKKVAUHDMPJ-SWCGPDQRSA-N -5 0 760.859 3.812 50 10 KHCARL