smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(C)c1ccc([C@@H]2[C@H](S(=O)(=O)[N-]Cc3cccc(C(F)(F)F)c3)CON2C)cc1 ZINC000034738680 555889324 /nfs/dbraw/zinc/88/93/24/555889324.db2.gz MNYHISJUWBAXLV-RTBURBONSA-N -1 3 443.491 3.178 50 10 IGCAHM COC(=O)Cc1[n-]n(-c2ccc(F)cc2)c(=O)c1C(C)=Nc1ccc(Cn2cncn2)cc1 ZINC000009189869 556252668 /nfs/dbraw/zinc/25/26/68/556252668.db2.gz JHDFRZWGNWXOMQ-JCMHNJIXSA-N -1 3 448.458 3.117 50 10 IGCAHM O=C(c1cc2ccccc2c(CN2CCN(c3ccccc3F)CC2)c1[O-])N1CCOCC1 ZINC000023935940 557126632 /nfs/dbraw/zinc/12/66/32/557126632.db2.gz JNIQRTRNQKWWLC-UHFFFAOYSA-N -1 3 449.526 3.479 50 10 IGCAHM O=S(=O)(c1ccc(F)c(F)c1F)N1CCN(Cc2c([O-])ccc3ccccc32)CC1 ZINC000025719083 557223320 /nfs/dbraw/zinc/22/33/20/557223320.db2.gz BTYPWDMEKRSCJV-UHFFFAOYSA-N -1 3 436.455 3.469 50 10 IGCAHM O=C(CCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)Nc1ccccc1[O-] ZINC000001237754 568774290 /nfs/dbraw/zinc/77/42/90/568774290.db2.gz XOIWPLXCYXPKLH-YVLHZVERSA-N -1 3 428.491 3.351 50 10 IGCAHM O=S1(=O)CC[C@@H](N2CCN(Cc3cc(Cl)cc(C4CCCCC4)c3[O-])CC2)C1 ZINC000048353549 557072982 /nfs/dbraw/zinc/07/29/82/557072982.db2.gz PNRAJNWDHCILQH-LJQANCHMSA-N -1 3 427.010 3.398 50 10 IGCAHM CCOc1ccc(/C=C2\SC(=S)N(NC(=O)c3ccccc3[O-])C2=O)cc1OC ZINC000001254906 568775217 /nfs/dbraw/zinc/77/52/17/568775217.db2.gz JQUCRQAGMGUEMW-BOPFTXTBSA-N -1 3 430.507 3.346 50 10 IGCAHM COc1ccc(N2CCN([C@@H](C[N-]S(=O)(=O)c3cccs3)c3ccco3)CC2)cc1 ZINC000016953914 569167348 /nfs/dbraw/zinc/16/73/48/569167348.db2.gz TZAINGFLOZQZLM-IBGZPJMESA-N -1 3 447.582 3.192 50 10 IGCAHM CC[C@]1(C(=O)[O-])[NH2+][C@H](c2ccccc2[O-])[C@H]2C(=O)N(c3cccc4ccccc43)C(=O)[C@H]21 ZINC000252430952 569183576 /nfs/dbraw/zinc/18/35/76/569183576.db2.gz VGNXSJKGRLRVPQ-HULNYRCFSA-N -1 3 430.460 3.229 50 10 IGCAHM O=C([N-]N1C(=O)/C(=C/c2nc3ccccc3[nH]2)SC1=S)c1ccc([N+](=O)[O-])cc1 ZINC000008870265 569480591 /nfs/dbraw/zinc/48/05/91/569480591.db2.gz JKDVLTYPSLZXMQ-ZROIWOOFSA-N -1 3 425.451 3.017 50 10 IGCAHM COc1ccccc1N1C(=O)/C(=C\c2cc(C)n(-c3ccncc3)c2C)C(=O)[N-]C1=S ZINC000009264716 132311874 /nfs/dbraw/zinc/31/18/74/132311874.db2.gz DJWAEJMUSSXTKU-AQTBWJFISA-N -1 3 432.505 3.329 50 10 IGCAHM COc1ccc(S(=O)(=O)[N-]Cc2ccc(N3CCOCC3)cc2)c(Cl)c1Cl ZINC000013668324 132352745 /nfs/dbraw/zinc/35/27/45/132352745.db2.gz WGHGQIFDIYQBEB-UHFFFAOYSA-N -1 3 431.341 3.317 50 10 IGCAHM COc1cc(/C=C2\SC([N-]C(C)=O)=NC2=O)ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000001137535 555647796 /nfs/dbraw/zinc/64/77/96/555647796.db2.gz AUBVQBJZRPOFSU-ZDLGFXPLSA-N -1 3 427.438 3.289 50 10 IGCAHM COC(=O)c1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccccc2O)cc1 ZINC000102722328 557368920 /nfs/dbraw/zinc/36/89/20/557368920.db2.gz GNMSAOWUQQBDTJ-FDFHNCONSA-N -1 3 444.443 3.230 50 10 IGCAHM COc1ccc(S[C@@H]2C[C@@H](C(=O)NC3CC3)N(Cc3ccc(OC)cc3[O-])C2)cc1 ZINC000014989308 569256780 /nfs/dbraw/zinc/25/67/80/569256780.db2.gz JUCAMEZCPVQVQR-RTWAWAEBSA-N -1 3 428.554 3.423 50 10 IGCAHM COC(=O)C=c1[n-]n(-c2ccc(F)cc2)c(=O)c1=C(C)NCCc1ccc(OC)cc1 ZINC000017094400 556657603 /nfs/dbraw/zinc/65/76/03/556657603.db2.gz YGJWTQMMRVPMAX-JCMHNJIXSA-N -1 3 425.460 3.206 50 10 IGCAHM COc1ccc(/C=C2\SC(=S)N([N-]C(=O)c3cccc([N+](=O)[O-])c3)C2=O)c(OC)c1 ZINC000001835534 568916255 /nfs/dbraw/zinc/91/62/55/568916255.db2.gz OGBKYEDVYVRSPC-SXGWCWSVSA-N -1 3 445.478 3.158 50 10 IGCAHM CCCCC1(C)OC(=O)C(=Cc2cc(I)c([O-])c(OC)c2)C(=O)O1 ZINC000002238383 569212841 /nfs/dbraw/zinc/21/28/41/569212841.db2.gz LLCIPKMSKFZPAX-UHFFFAOYSA-N -1 3 446.237 3.395 50 10 IGCAHM COc1ccc2c(/C=C3\SC(=S)N(NC(=O)c4ccccc4[O-])C3=O)c[nH]c2c1 ZINC000009419224 569532528 /nfs/dbraw/zinc/53/25/28/569532528.db2.gz MCCYEHOBJDIKEJ-IUXPMGMMSA-N -1 3 425.491 3.428 50 10 IGCAHM COc1ccccc1N1C(=O)/C(=C/c2cc(C)n(-c3ccncc3)c2C)C(=O)[N-]C1=S ZINC000008430316 132281688 /nfs/dbraw/zinc/28/16/88/132281688.db2.gz DJWAEJMUSSXTKU-QGOAFFKASA-N -1 3 432.505 3.329 50 10 IGCAHM COc1c(Br)cc(/C=C2/SC([N-]C(C)=O)=NC2=O)cc1Br ZINC000012465943 521776275 /nfs/dbraw/zinc/77/62/75/521776275.db2.gz FQDZCLKZQZLGPM-BJMVGYQFSA-N -1 3 434.109 3.327 50 10 IGCAHM COc1ccc2[nH]cc(/C=C3\SC(=S)N(NC(=O)c4ccc([O-])cc4)C3=O)c2c1 ZINC000013688005 556277758 /nfs/dbraw/zinc/27/77/58/556277758.db2.gz DBODITHHKCCKHV-IUXPMGMMSA-N -1 3 425.491 3.428 50 10 IGCAHM COc1cc(-n2[n-]c(C)c(C=Nc3ccc4c(c3)n(C)c(=O)n4C)c2=O)ccc1Cl ZINC000105992615 557512626 /nfs/dbraw/zinc/51/26/26/557512626.db2.gz DEKCHBHRUBJZDM-RVDMUPIBSA-N -1 3 425.876 3.258 50 10 IGCAHM COC(=O)c1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccccc2O)cc1 ZINC000239306201 568911113 /nfs/dbraw/zinc/91/11/13/568911113.db2.gz GNMSAOWUQQBDTJ-YPAWHYETSA-N -1 3 444.443 3.230 50 10 IGCAHM COc1ccc2[nH]cc(/C=C3\SC(=S)N(NC(=O)c4ccccc4[O-])C3=O)c2c1 ZINC000009420028 569532620 /nfs/dbraw/zinc/53/26/20/569532620.db2.gz DXBHSSVGSKOMMI-IUXPMGMMSA-N -1 3 425.491 3.428 50 10 IGCAHM O=C(c1cc2ccccc2c(CN2CCN(c3ccc(F)cc3)CC2)c1[O-])N1CCOCC1 ZINC000023935532 557126283 /nfs/dbraw/zinc/12/62/83/557126283.db2.gz WAHFFXDRQZMGBD-UHFFFAOYSA-N -1 3 449.526 3.479 50 10 IGCAHM Cc1ccc(N2C(=O)[N-]C(=O)C(=CNC3CCN(Cc4ccccc4)CC3)C2=O)cc1C ZINC000101229605 557263701 /nfs/dbraw/zinc/26/37/01/557263701.db2.gz CRTIKYSSKDQUGQ-PXLXIMEGSA-N -1 3 432.524 3.024 50 10 IGCAHM CN(C)c1ccc([C@H]2[C@H](S(=O)(=O)[N-]Cc3cccc(C(F)(F)F)c3)CON2C)cc1 ZINC000034738681 555889279 /nfs/dbraw/zinc/88/92/79/555889279.db2.gz MNYHISJUWBAXLV-MOPGFXCFSA-N -1 3 443.491 3.178 50 10 IGCAHM O=C1[C@H]2C(=C([O-])N1c1ccc([N+](=O)[O-])cc1)ON(c1ccccc1)[C@H]2c1ccc(O)c(O)c1 ZINC000013805704 556311204 /nfs/dbraw/zinc/31/12/04/556311204.db2.gz VDEZKUQXZXNLAT-QHAWAJNXSA-N -1 3 447.403 3.057 50 10 IGCAHM CCOc1cc(/C=C2/SC(=S)N([N-]C(=O)c3cccc([N+](=O)[O-])c3)C2=O)ccc1O ZINC000033347612 557122936 /nfs/dbraw/zinc/12/29/36/557122936.db2.gz KXMBOAIUGMIAIU-CXUHLZMHSA-N -1 3 445.478 3.245 50 10 IGCAHM COc1ccc2c3c(n([N-]C(=O)c4cccnc4)c(=O)c2c1OC)-c1ccccc1C3=O ZINC000604405676 557249295 /nfs/dbraw/zinc/24/92/95/557249295.db2.gz UFYFYQOKHQRUMF-UHFFFAOYSA-N -1 3 427.416 3.009 50 10 IGCAHM COc1ccc(N2CCN([C@H](C[N-]S(=O)(=O)c3cccs3)c3ccco3)CC2)cc1 ZINC000016953916 569167363 /nfs/dbraw/zinc/16/73/63/569167363.db2.gz TZAINGFLOZQZLM-LJQANCHMSA-N -1 3 447.582 3.192 50 10 IGCAHM CCOC(=O)c1cc(-c2ccc(S(=O)(=O)[N-]Cc3ccc(N(C)C)cc3)s2)on1 ZINC000009689021 569560920 /nfs/dbraw/zinc/56/09/20/569560920.db2.gz REJWSZBINJUQNW-UHFFFAOYSA-N -1 3 435.527 3.124 50 10 IGCAHM CCCn1c(=O)[n-]nc1S[C@@H](C)C(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000021119780 521632809 /nfs/dbraw/zinc/63/28/09/521632809.db2.gz VVHSWNVEIXJMOI-LBPRGKRZSA-N -1 3 436.493 3.288 50 10 IGCAHM Cn1c(=O)c2ccccc2nc1SCC(=O)NCc1cc(Cl)c2cccnc2c1[O-] ZINC000041107896 527027061 /nfs/dbraw/zinc/02/70/61/527027061.db2.gz MLSAPQGVWVLHGQ-UHFFFAOYSA-N -1 3 440.912 3.249 50 10 IGCAHM COC(=O)C=c1[n-]n(-c2ccc(F)cc2)c(=O)c1=C(C)NCCOc1ccccc1OC ZINC000013168663 556498402 /nfs/dbraw/zinc/49/84/02/556498402.db2.gz NQUXEPQVGFEUOR-JCMHNJIXSA-N -1 3 441.459 3.043 50 10 IGCAHM CC[C@]1(C(=O)[O-])[NH2+][C@H](c2ccccc2[O-])[C@H]2C(=O)N(c3cccc4ccccc43)C(=O)[C@@H]21 ZINC000015277572 556514879 /nfs/dbraw/zinc/51/48/79/556514879.db2.gz VGNXSJKGRLRVPQ-SMTRIPRVSA-N -1 3 430.460 3.229 50 10 IGCAHM O=C(c1cc2ccccc2c(CN2CCN(c3ccccc3)CC2)c1[O-])N1CCOCC1 ZINC000023908518 557125135 /nfs/dbraw/zinc/12/51/35/557125135.db2.gz KQXZGZIMZNZNSQ-UHFFFAOYSA-N -1 3 431.536 3.340 50 10 IGCAHM COc1ccc(N2C(=O)/C(=C/c3cc(C)n(-c4ccncc4)c3C)C(=O)[N-]C2=S)cc1 ZINC000014257291 569158391 /nfs/dbraw/zinc/15/83/91/569158391.db2.gz LIYBQSRRAHJTGC-DEDYPNTBSA-N -1 3 432.505 3.329 50 10 IGCAHM COc1ccccc1C(=O)[N-]N1C(=O)/C(=C/c2cccc(OC)c2OC)SC1=S ZINC000002424661 569302374 /nfs/dbraw/zinc/30/23/74/569302374.db2.gz KCIKVGULJJHXGI-WJDWOHSUSA-N -1 3 430.507 3.259 50 10 IGCAHM COc1ccc(/C=C2/SC(=S)N([N-]C(=O)c3cccc([N+](=O)[O-])c3)C2=O)cc1OC ZINC000002899553 569424531 /nfs/dbraw/zinc/42/45/31/569424531.db2.gz UXRCPRFZDYTSPT-CXUHLZMHSA-N -1 3 445.478 3.158 50 10 IGCAHM O=C1[N-]C(=O)N(CCC2=CCCCC2)C(=O)C1=CNC1CCN(Cc2ccccc2)CC1 ZINC000020502361 527048091 /nfs/dbraw/zinc/04/80/91/527048091.db2.gz LELIYQCCMFEHOH-XLNRJJMWSA-N -1 3 436.556 3.093 50 10 IGCAHM COc1ccc(OC)c(/C=C2\SC(=S)N([N-]C(=O)c3cccc([N+](=O)[O-])c3)C2=O)c1 ZINC000013713021 556285389 /nfs/dbraw/zinc/28/53/89/556285389.db2.gz QBYWGGUWSPKNEJ-YBEGLDIGSA-N -1 3 445.478 3.158 50 10 IGCAHM O=S1(=O)CC[C@H](N2CCN(Cc3cc(Cl)cc(C4CCCCC4)c3[O-])CC2)C1 ZINC000048353550 557072893 /nfs/dbraw/zinc/07/28/93/557072893.db2.gz PNRAJNWDHCILQH-IBGZPJMESA-N -1 3 427.010 3.398 50 10 IGCAHM CCOc1ccc(/C=C2\SC(=S)N(NC(=O)c3ccc([O-])cc3)C2=O)cc1OC ZINC000001238006 568774296 /nfs/dbraw/zinc/77/42/96/568774296.db2.gz OKBJEYWLJIHFOX-BOPFTXTBSA-N -1 3 430.507 3.346 50 10 IGCAHM COc1ccc(/C=C2\SC(=S)N([N-]C(=O)c3ccc([N+](=O)[O-])cc3)C2=O)c(OC)c1 ZINC000001824101 568915595 /nfs/dbraw/zinc/91/55/95/568915595.db2.gz NDIZSXKXYRQMAU-SXGWCWSVSA-N -1 3 445.478 3.158 50 10 IGCAHM O=C(Cc1cc2ccccc2[nH]c1=O)N[C@@H]1CCCN(Cc2cc(Cl)ccc2[O-])C1 ZINC000089873021 569166397 /nfs/dbraw/zinc/16/63/97/569166397.db2.gz WVYYAUIWKIBPHH-LJQANCHMSA-N -1 3 425.916 3.210 50 10 IGCAHM CN1CCCc2cc(/C=C3\SC(=S)N(NC(=O)c4cccc([O-])c4)C3=O)ccc21 ZINC000013684981 132353480 /nfs/dbraw/zinc/35/34/80/132353480.db2.gz PMRKESKWLBQAPI-WQRHYEAKSA-N -1 3 425.535 3.321 50 10 IGCAHM C[C@H]([N-]S(=O)(=O)c1ccccc1F)C(=O)N(C)Cc1ccc(N2CCCCC2)cc1 ZINC000012591621 525511135 /nfs/dbraw/zinc/51/11/35/525511135.db2.gz CFLCCBZYFNFIAW-KRWDZBQOSA-N -1 3 433.549 3.141 50 10 IGCAHM CN1c2ccccc2/C(=C2/SC(=S)N([N-]C(=O)c3ccccc3Cl)C2=O)C1=O ZINC000001236266 568768688 /nfs/dbraw/zinc/76/86/88/568768688.db2.gz ZVSSIGIEBDIIPG-PFONDFGASA-N -1 3 429.910 3.233 50 10 IGCAHM COc1ccc(Oc2c(=O)c3ccc([O-])c(CNCCO)c3oc2C(F)(F)F)cc1 ZINC000057312269 569430845 /nfs/dbraw/zinc/43/08/45/569430845.db2.gz NCQBWHHZYLDKPQ-UHFFFAOYSA-N -1 3 425.359 3.400 50 10 IGCAHM O=C([N-]N1C(=O)/C(=C/c2nc3ccccc3[nH]2)SC1=S)c1cccc([N+](=O)[O-])c1 ZINC000008870264 569480580 /nfs/dbraw/zinc/48/05/80/569480580.db2.gz XBTCXJQOCZXYKG-ZROIWOOFSA-N -1 3 425.451 3.017 50 10 IGCAHM O=C1[N-]C(=O)N(c2ccc(Cl)cc2)C(=O)C1=CNC1CCN(Cc2ccccc2)CC1 ZINC000001306259 132241481 /nfs/dbraw/zinc/24/14/81/132241481.db2.gz YJDRGHWJKXLTBJ-XSFVSMFZSA-N -1 3 438.915 3.061 50 10 IGCAHM CN(C)c1ccc(/C=C2\SC(=S)N([N-]C(=O)c3cccc([N+](=O)[O-])c3)C2=O)cc1 ZINC000001737926 555711534 /nfs/dbraw/zinc/71/15/34/555711534.db2.gz FSXBZYWUVLMTLD-YBEGLDIGSA-N -1 3 428.495 3.207 50 10 IGCAHM CCOc1ccc(S(=O)(=O)[N-]c2ccc(NS(C)(=O)=O)c(Cl)c2)cc1OCC ZINC000023055776 557060874 /nfs/dbraw/zinc/06/08/74/557060874.db2.gz DQKNVEFCZYVYLZ-UHFFFAOYSA-N -1 3 448.950 3.310 50 10 IGCAHM COc1ccc2c3c(n(NC(=O)c4ccc([O-])cc4)c(=O)c2c1OC)-c1ccccc1C3=O ZINC000604404907 557248236 /nfs/dbraw/zinc/24/82/36/557248236.db2.gz LOZYBNHXVVDBCG-UHFFFAOYSA-N -1 3 442.427 3.320 50 10 IGCAHM CN(C)c1ccc([C@H]2[C@@H](S(=O)(=O)[N-]Cc3cccc(C(F)(F)F)c3)CON2C)cc1 ZINC000105049667 557473831 /nfs/dbraw/zinc/47/38/31/557473831.db2.gz MNYHISJUWBAXLV-OALUTQOASA-N -1 3 443.491 3.178 50 10 IGCAHM COc1ccc(/C=C2\SC(=S)N([N-]C(=O)c3ccccc3OC)C2=O)c(OC)c1 ZINC000001299828 568779024 /nfs/dbraw/zinc/77/90/24/568779024.db2.gz CECGMFKHGSQFKO-YVLHZVERSA-N -1 3 430.507 3.259 50 10 IGCAHM O=C(Cc1cc2ccccc2[nH]c1=O)N[C@H]1CCCN(Cc2cc(Cl)ccc2[O-])C1 ZINC000089873022 569166368 /nfs/dbraw/zinc/16/63/68/569166368.db2.gz WVYYAUIWKIBPHH-IBGZPJMESA-N -1 3 425.916 3.210 50 10 IGCAHM COc1ccc(/C=C2\SC(=S)N(CC(=O)Nc3ccccc3[O-])C2=O)cc1OC ZINC000008819364 569477058 /nfs/dbraw/zinc/47/70/58/569477058.db2.gz VAXOTHKWKQQTMU-YVLHZVERSA-N -1 3 430.507 3.249 50 10 IGCAHM Cc1c(C)c(C)c(S(=O)(=O)[N-]c2cccc(N3CCS(=O)(=O)CC3)c2)c(C)c1C ZINC000072312977 556688456 /nfs/dbraw/zinc/68/84/56/556688456.db2.gz JSFXNILSIZJMCI-UHFFFAOYSA-N -1 3 436.599 3.264 50 10 IGCAHM O=C1C2ON(c3ccccc3)[C@H](c3cc([N+](=O)[O-])ccc3[O-])[C@@H]2C(=O)N1c1ccc(F)cc1 ZINC000138612328 556719549 /nfs/dbraw/zinc/71/95/49/556719549.db2.gz CXIGYYIIAPOMCB-PWRODBHTSA-N -1 3 449.394 3.491 50 10 IGCAHM CN(Cc1nnc(SCc2ccccn2)n1C[C@H]1CCCO1)Cc1ccccc1[O-] ZINC000055100380 556734635 /nfs/dbraw/zinc/73/46/35/556734635.db2.gz RYYYAKFNVIBTBH-LJQANCHMSA-N -1 3 425.558 3.482 50 10 IGCAHM CCOC(=O)c1c(C)n(C)c2cc(CN(C)C)c([O-])c(S(=O)(=O)c3ccccc3)c21 ZINC000019530702 556791535 /nfs/dbraw/zinc/79/15/35/556791535.db2.gz ZVGUKJLDTQYEJG-UHFFFAOYSA-N -1 3 430.526 3.263 50 10 IGCAHM COC(=O)C=c1[n-]n(-c2nc3ccccc3s2)c(=O)c1=C(C)NCCCOC(C)C ZINC000101834042 557295734 /nfs/dbraw/zinc/29/57/34/557295734.db2.gz JBSNQXBNMGQNSS-XMHGGMMESA-N -1 3 430.530 3.241 50 10 IGCAHM CN(C)c1ccc(/C=C2/SC(=S)N([N-]C(=O)c3ccc([N+](=O)[O-])cc3)C2=O)cc1 ZINC000001958831 568923831 /nfs/dbraw/zinc/92/38/31/568923831.db2.gz RNTYPIVFVMLSCU-LFIBNONCSA-N -1 3 428.495 3.207 50 10 IGCAHM [O-]c1ccccc1[C@H](c1nnnn1C(c1ccccc1)c1ccccc1)N1CCOCC1 ZINC000096576682 569401596 /nfs/dbraw/zinc/40/15/96/569401596.db2.gz LNBIJXYPCDDOJS-XMMPIXPASA-N -1 3 427.508 3.438 50 10 IGCAHM CCOC(=O)CCc1c(C)c2ccc([O-])c(CNCc3ccc4c(c3)OCO4)c2oc1=O ZINC000008764498 569474626 /nfs/dbraw/zinc/47/46/26/569474626.db2.gz BRMJFPSKBOGHMO-UHFFFAOYSA-N -1 3 439.464 3.321 50 10 IGCAHM C[C@H](Oc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)OCO3)cc1)C(=O)NC1CCCCC1 ZINC000009191874 569510676 /nfs/dbraw/zinc/51/06/76/569510676.db2.gz BMJHISLTVIWGMO-HNNXBMFYSA-N -1 3 446.525 3.432 50 10 IGCAHM CCC[C@]1(C(=O)[O-])[NH2+][C@H](c2ccccc2[O-])[C@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]21 ZINC000012469602 521303344 /nfs/dbraw/zinc/30/33/44/521303344.db2.gz NKFNYMLSWOYBRB-FBAVSBLXSA-N -1 3 428.872 3.119 50 10 aggregator IGCAHM CCCn1c(=O)[n-]nc1S[C@H](C)C(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000021119783 521633377 /nfs/dbraw/zinc/63/33/77/521633377.db2.gz VVHSWNVEIXJMOI-GFCCVEGCSA-N -1 3 436.493 3.288 50 10 IGCAHM CCOc1cc(/C=C2\SC(=S)N([N-]C(=O)c3cccc([N+](=O)[O-])c3)C2=O)ccc1O ZINC000002070324 555734549 /nfs/dbraw/zinc/73/45/49/555734549.db2.gz KXMBOAIUGMIAIU-SXGWCWSVSA-N -1 3 445.478 3.245 50 10 IGCAHM COC(=O)C=c1[n-]n(-c2nc3ccccc3s2)c(=O)c1=C(C)NCCCOC(C)C ZINC000018222339 557253298 /nfs/dbraw/zinc/25/32/98/557253298.db2.gz JBSNQXBNMGQNSS-RGEXLXHISA-N -1 3 430.530 3.241 50 10 IGCAHM COC(=O)c1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccccc2O)cc1 ZINC000102722334 557369193 /nfs/dbraw/zinc/36/91/93/557369193.db2.gz GNMSAOWUQQBDTJ-BHIFYINESA-N -1 3 444.443 3.230 50 10 IGCAHM COC(=O)c1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccccc2O)cc1 ZINC000229813457 557833289 /nfs/dbraw/zinc/83/32/89/557833289.db2.gz GNMSAOWUQQBDTJ-BHDDXSALSA-N -1 3 444.443 3.230 50 10 IGCAHM COC(=O)Cc1c(C)c2cc(Cl)c([O-])c(CNCc3ccc4c(c3)OCO4)c2oc1=O ZINC000020591858 523362869 /nfs/dbraw/zinc/36/28/69/523362869.db2.gz QEPFAYPKVOTUOT-UHFFFAOYSA-N -1 3 445.855 3.194 50 10 IGCAHM COc1cc(C=C2C(=O)OC(C)(C(C)(C)C)OC2=O)cc(I)c1[O-] ZINC000001405990 568787155 /nfs/dbraw/zinc/78/71/55/568787155.db2.gz CIIVAOJJAOPYEK-UHFFFAOYSA-N -1 3 446.237 3.251 50 10 IGCAHM O=C1[N-]C(=O)N(Cc2ccc(F)cc2)C(=O)C1=CNC1CCN(Cc2ccccc2)CC1 ZINC000001294901 568778638 /nfs/dbraw/zinc/77/86/38/568778638.db2.gz WCMPLFHQNHAKLO-KGENOOAVSA-N -1 3 436.487 3.383 50 10 IGCAHM O=C([N-]N1C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)SC1=S)c1cccc([N+](=O)[O-])c1 ZINC000001737917 569177083 /nfs/dbraw/zinc/17/70/83/569177083.db2.gz ZRNLFDVYSSDWME-ZSOIEALJSA-N -1 3 430.423 3.049 50 10 IGCAHM C[C@@H]([N-]S(=O)(=O)c1ccccc1F)C(=O)N(C)Cc1ccc(N2CCCCC2)cc1 ZINC000012591616 525581147 /nfs/dbraw/zinc/58/11/47/525581147.db2.gz CFLCCBZYFNFIAW-QGZVFWFLSA-N -1 3 433.549 3.141 50 10 IGCAHM CCOc1cc(/C=C2\SC(=S)N([N-]C(=O)c3ccc([N+](=O)[O-])cc3)C2=O)ccc1O ZINC000001857146 555720921 /nfs/dbraw/zinc/72/09/21/555720921.db2.gz MVJZBKKTZAOCST-YBEGLDIGSA-N -1 3 445.478 3.245 50 10 IGCAHM CN(C)c1ccc([C@@H]2[C@@H](S(=O)(=O)[N-]Cc3cccc(C(F)(F)F)c3)CON2C)cc1 ZINC000169679935 568990580 /nfs/dbraw/zinc/99/05/80/568990580.db2.gz MNYHISJUWBAXLV-RBUKOAKNSA-N -1 3 443.491 3.178 50 10 IGCAHM [O-]c1ccccc1[C@@H](c1nnnn1C(c1ccccc1)c1ccccc1)N1CCOCC1 ZINC000096576683 569401577 /nfs/dbraw/zinc/40/15/77/569401577.db2.gz LNBIJXYPCDDOJS-DEOSSOPVSA-N -1 3 427.508 3.438 50 10 IGCAHM O=C1/C(=C/c2ccc([O-])c(I)c2)SC(=S)N1C[C@H]1CCCO1 ZINC000009296263 569520439 /nfs/dbraw/zinc/52/04/39/569520439.db2.gz HKPUMEMFLZQLBL-QVASGMJFSA-N -1 3 447.319 3.377 50 10 IGCAHM CCOC(=O)c1c(NC(=O)C[C@H](NCc2ccccc2)C(=O)[O-])sc2c1CCCC2 ZINC000010186428 569578361 /nfs/dbraw/zinc/57/83/61/569578361.db2.gz BFQYYWUHSKXABQ-INIZCTEOSA-N -1 3 430.526 3.375 50 10 IGCAHM COc1ccc2c(/C=C3\SC(=S)N(NC(=O)c4ccc([O-])cc4)C3=O)c[nH]c2c1 ZINC000013688273 556278079 /nfs/dbraw/zinc/27/80/79/556278079.db2.gz WWDSUHDQHFEXTM-IUXPMGMMSA-N -1 3 425.491 3.428 50 10 IGCAHM COc1ccc(OC)c(/C=C2/SC(=S)N([N-]C(=O)c3ccccc3OC)C2=O)c1 ZINC000027229277 557258903 /nfs/dbraw/zinc/25/89/03/557258903.db2.gz CSZJZARRYKBVRJ-GZTJUZNOSA-N -1 3 430.507 3.259 50 10 IGCAHM O=S(=O)(c1cccc2nsnc21)N1CCN(Cc2c([O-])ccc3ccccc32)CC1 ZINC000019079029 568639019 /nfs/dbraw/zinc/63/90/19/568639019.db2.gz FOWYWSUJWQWEGS-UHFFFAOYSA-N -1 3 440.550 3.057 50 10 IGCAHM CN1CCCc2cc(/C=C3\SC(=S)N(NC(=O)c4ccccc4[O-])C3=O)ccc21 ZINC000009422341 132316524 /nfs/dbraw/zinc/31/65/24/132316524.db2.gz MBAGJFXPJCVMCC-PDGQHHTCSA-N -1 3 425.535 3.321 50 10 IGCAHM O=C1[N-]C(=O)N(c2cccc(Cl)c2)C(=O)C1=CNC1CCN(Cc2ccccc2)CC1 ZINC000100799256 556675363 /nfs/dbraw/zinc/67/53/63/556675363.db2.gz PAEQYYMANPWVNR-XSFVSMFZSA-N -1 3 438.915 3.061 50 10 IGCAHM CC[C@]1(C(=O)[O-])[NH2+][C@H](c2ccccc2[O-])[C@@H]2C(=O)N(c3cccc4ccccc43)C(=O)[C@@H]21 ZINC000217544366 568883217 /nfs/dbraw/zinc/88/32/17/568883217.db2.gz VGNXSJKGRLRVPQ-YCFYUYSTSA-N -1 3 430.460 3.229 50 10 IGCAHM CCN1CCN(Cc2c([O-])ccc3c(-c4cc5ccccc5oc4=O)cc(=O)oc32)CC1 ZINC000020605039 521687137 /nfs/dbraw/zinc/68/71/37/521687137.db2.gz HQQDLZIYDGKGOC-UHFFFAOYSA-N -1 3 432.476 3.410 50 10 IGCAHM COc1ccc2c(/C=C3\SC(=S)N(NC(=O)c4cccc([O-])c4)C3=O)c[nH]c2c1 ZINC000013728410 556294296 /nfs/dbraw/zinc/29/42/96/556294296.db2.gz CXZKSONKEMKREP-IUXPMGMMSA-N -1 3 425.491 3.428 50 10 IGCAHM O=C1[C@H]2C(=C([O-])N1c1ccc([N+](=O)[O-])cc1)ON(c1ccccc1)[C@@H]2c1ccc(O)c(O)c1 ZINC000013805701 556311227 /nfs/dbraw/zinc/31/12/27/556311227.db2.gz VDEZKUQXZXNLAT-NJDAHSKKSA-N -1 3 447.403 3.057 50 10 IGCAHM O=C1[N-]C(=O)N(c2ccccc2Cl)C(=O)C1=CNC1CCN(Cc2ccccc2)CC1 ZINC000100792483 556673221 /nfs/dbraw/zinc/67/32/21/556673221.db2.gz AUJDRCSKUAOYTQ-NBVRZTHBSA-N -1 3 438.915 3.061 50 10 IGCAHM CCOc1cc(C=C2C(=O)OC3(CCCC3)OC2=O)cc(I)c1[O-] ZINC000001049986 568654273 /nfs/dbraw/zinc/65/42/73/568654273.db2.gz FQHOUANNQSPNPC-UHFFFAOYSA-N -1 3 444.221 3.149 50 10 IGCAHM CCC[C@]1(C(=O)[O-])[NH2+][C@H](c2ccccc2[O-])[C@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@H]21 ZINC000245235778 568913107 /nfs/dbraw/zinc/91/31/07/568913107.db2.gz NKFNYMLSWOYBRB-AYMMHLMVSA-N -1 3 428.872 3.119 50 10 aggregator IGCAHM CCCC(=O)N1N=C(c2ccccc2[N-]S(C)(=O)=O)C[C@H]1c1cccc(OC)c1O ZINC000008778890 569475562 /nfs/dbraw/zinc/47/55/62/569475562.db2.gz OHLDWPZJAPRART-SFHVURJKSA-N -1 3 431.514 3.250 50 10 IGCAHM COc1cc(/C=C2\SC(N3CCCC3)=NC2=O)cc(I)c1[O-] ZINC000009426228 569533286 /nfs/dbraw/zinc/53/32/86/569533286.db2.gz BCOSMWRZZSCZOD-WQLSENKSSA-N -1 3 430.267 3.072 50 10 IGCAHM COc1ccc2[nH]cc(/C=C3\SC(=S)N(NC(=O)c4cccc([O-])c4)C3=O)c2c1 ZINC000013734670 556297154 /nfs/dbraw/zinc/29/71/54/556297154.db2.gz MLOMRJVUTKYCRA-IUXPMGMMSA-N -1 3 425.491 3.428 50 10 IGCAHM Cc1nonc1CNC(=O)[C@@H]1C[C@@H](Sc2ccc(F)cc2)CN1Cc1ccccc1[O-] ZINC000011839444 556364348 /nfs/dbraw/zinc/36/43/48/556364348.db2.gz HBRQWJRHQBBYEZ-QUCCMNQESA-N -1 3 442.516 3.274 50 10 IGCAHM COc1ccc(S(=O)(=O)N2CCN(Cc3c([O-])ccc4ccc(OC)cc43)CC2)cc1 ZINC000013073217 556454338 /nfs/dbraw/zinc/45/43/38/556454338.db2.gz YOWVWUKQRCIJFD-UHFFFAOYSA-N -1 3 442.537 3.069 50 10 IGCAHM O=C1C2ON(c3ccccc3)[C@H](c3cc([N+](=O)[O-])ccc3[O-])[C@H]2C(=O)N1c1ccc(F)cc1 ZINC000013514547 556511511 /nfs/dbraw/zinc/51/15/11/556511511.db2.gz CXIGYYIIAPOMCB-NJDAHSKKSA-N -1 3 449.394 3.491 50 10 IGCAHM CC[C@]1(C(=O)[O-])[NH2+][C@H](c2ccccc2[O-])[C@@H]2C(=O)N(c3cccc4ccccc43)C(=O)[C@H]21 ZINC000252430953 556689595 /nfs/dbraw/zinc/68/95/95/556689595.db2.gz VGNXSJKGRLRVPQ-QDMVCWPOSA-N -1 3 430.460 3.229 50 10 IGCAHM COc1cc(/C=C2/SC(N3CCN(Cc4ccccc4)CC3)=NC2=O)cc(OC)c1[O-] ZINC000013624129 556704166 /nfs/dbraw/zinc/70/41/66/556704166.db2.gz AFYGHLKIHJAGED-XSFVSMFZSA-N -1 3 439.537 3.198 50 10 IGCAHM COc1ccc(C(=O)c2coc3ccc([O-])c(CN4CCN(C)CC4)c23)c(OC)c1OC ZINC000604419288 557251106 /nfs/dbraw/zinc/25/11/06/557251106.db2.gz KAUOQJLOQUWETA-UHFFFAOYSA-N -1 3 440.496 3.143 50 10 IGCAHM CCOc1cc(/C=C2/SC(=S)N([N-]C(=O)c3ccccc3OC)C2=O)ccc1O ZINC000001755283 568904924 /nfs/dbraw/zinc/90/49/24/568904924.db2.gz CFZVZBQJUGMOPV-GZTJUZNOSA-N -1 3 430.507 3.346 50 10 IGCAHM COc1cccc(Oc2c(=O)c3ccc([O-])c(CNCCO)c3oc2C(F)(F)F)c1 ZINC000057312271 569430834 /nfs/dbraw/zinc/43/08/34/569430834.db2.gz ZTPQMTPAYDYWIX-UHFFFAOYSA-N -1 3 425.359 3.400 50 10 IGCAHM C[C@@H](Oc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)OCO3)cc1)C(=O)NC1CCCCC1 ZINC000009191876 569510691 /nfs/dbraw/zinc/51/06/91/569510691.db2.gz BMJHISLTVIWGMO-OAHLLOKOSA-N -1 3 446.525 3.432 50 10 IGCAHM COc1ccc(/C=C2\SC(=S)N([N-]C(=O)c3cccc([N+](=O)[O-])c3)C2=O)cc1OC ZINC000015357007 556522823 /nfs/dbraw/zinc/52/28/23/556522823.db2.gz UXRCPRFZDYTSPT-SXGWCWSVSA-N -1 3 445.478 3.158 50 10 IGCAHM COc1ccc(OC)c(/C=C2\SC(=S)N([N-]C(=O)c3ccccc3OC)C2=O)c1 ZINC000013777235 556731058 /nfs/dbraw/zinc/73/10/58/556731058.db2.gz CSZJZARRYKBVRJ-BOPFTXTBSA-N -1 3 430.507 3.259 50 10 IGCAHM COc1ccc(C(=O)c2coc3ccc([O-])c(CN4CCN(c5cnccn5)CC4)c23)cc1 ZINC000218557860 557207364 /nfs/dbraw/zinc/20/73/64/557207364.db2.gz XIPOXZRQEJBBFU-UHFFFAOYSA-N -1 3 444.491 3.490 50 10 IGCAHM O=C([N-]N1C(=O)/C(=C\c2nc3ccccc3[nH]2)SC1=S)c1ccc([N+](=O)[O-])cc1 ZINC000027533898 557264431 /nfs/dbraw/zinc/26/44/31/557264431.db2.gz JKDVLTYPSLZXMQ-NTEUORMPSA-N -1 3 425.451 3.017 50 10 IGCAHM O=C1/C(=C/c2ccc([O-])c(I)c2)SC(=S)N1C[C@@H]1CCCO1 ZINC000009296262 569520468 /nfs/dbraw/zinc/52/04/68/569520468.db2.gz HKPUMEMFLZQLBL-BNDQCTAISA-N -1 3 447.319 3.377 50 10 IGCAHM CN1CCCc2cc(/C=C3\SC(=S)N(NC(=O)c4ccc([O-])cc4)C3=O)ccc21 ZINC000013727420 132354211 /nfs/dbraw/zinc/35/42/11/132354211.db2.gz SDDAMWNJOUHEOW-PDGQHHTCSA-N -1 3 425.535 3.321 50 10 IGCAHM O=C(CSc1nnnn1C1CCCCC1)NCc1cc(Cl)c2cccnc2c1[O-] ZINC000041107898 527095469 /nfs/dbraw/zinc/09/54/69/527095469.db2.gz MYUSJOKBGLYHDR-UHFFFAOYSA-N -1 3 432.937 3.494 50 10 IGCAHM COc1cc(/C=C2\SC(N3CCN(Cc4ccccc4)CC3)=NC2=O)cc(OC)c1[O-] ZINC000009188901 556252071 /nfs/dbraw/zinc/25/20/71/556252071.db2.gz AFYGHLKIHJAGED-ZHZULCJRSA-N -1 3 439.537 3.198 50 10 IGCAHM COc1ccc(OC)c(/C=C2\SC(=S)N([N-]C(=O)c3ccc([N+](=O)[O-])cc3)C2=O)c1 ZINC000013712461 556285125 /nfs/dbraw/zinc/28/51/25/556285125.db2.gz VBVCQYDXIKSTFU-YBEGLDIGSA-N -1 3 445.478 3.158 50 10 IGCAHM CC1=NN(c2ccc(F)cc2)C(=O)/C1=C\NN1C(=O)c2cccc3cc([O-])cc(c32)C1=O ZINC000016160672 556586102 /nfs/dbraw/zinc/58/61/02/556586102.db2.gz VAIDEHCOMWRIAP-ODLFYWEKSA-N -1 3 430.395 3.092 50 10 IGCAHM CN(Cc1nnc(SCc2ccccn2)n1C[C@@H]1CCCO1)Cc1ccccc1[O-] ZINC000055100378 556734611 /nfs/dbraw/zinc/73/46/11/556734611.db2.gz RYYYAKFNVIBTBH-IBGZPJMESA-N -1 3 425.558 3.482 50 10 IGCAHM O=S(=O)([N-]Cc1ccc(N2CCOCC2)cc1)c1csc(-c2ccc(F)cc2)n1 ZINC000095402539 569364063 /nfs/dbraw/zinc/36/40/63/569364063.db2.gz RPUGZOQXLZDJCI-UHFFFAOYSA-N -1 3 433.530 3.264 50 10 IGCAHM CCCC(=O)N1N=C(c2ccccc2[N-]S(C)(=O)=O)C[C@@H]1c1cccc(OC)c1O ZINC000008774856 569475364 /nfs/dbraw/zinc/47/53/64/569475364.db2.gz OHLDWPZJAPRART-GOSISDBHSA-N -1 3 431.514 3.250 50 10 IGCAHM COC(=O)c1c(C)sc(-c2c(-c3ccc(Cl)s3)nc3[nH]c(=O)[nH]c([O-])c2-3)c1O ZINC000046009361 557019794 /nfs/dbraw/zinc/01/97/94/557019794.db2.gz XMIORSWCYUDYIT-UHFFFAOYSA-N -1 3 437.886 3.456 50 10 IGCAHM O=C1[N-]C(=O)N(c2ccccc2Cl)C(=O)C1=CNC1CCN(Cc2ccccc2)CC1 ZINC000002304288 132251697 /nfs/dbraw/zinc/25/16/97/132251697.db2.gz AUJDRCSKUAOYTQ-JXAWBTAJSA-N -1 3 438.915 3.061 50 10 IGCAHM CCOc1cc(/C=C2\SC(=S)N([N-]C(=O)c3ccccc3OC)C2=O)ccc1O ZINC000013688420 556278059 /nfs/dbraw/zinc/27/80/59/556278059.db2.gz CFZVZBQJUGMOPV-BOPFTXTBSA-N -1 3 430.507 3.346 50 10 IGCAHM O=C1C2ON(c3ccccc3)[C@@H](c3cc([N+](=O)[O-])ccc3[O-])[C@H]2C(=O)N1c1ccc(F)cc1 ZINC000013514549 556511393 /nfs/dbraw/zinc/51/13/93/556511393.db2.gz CXIGYYIIAPOMCB-QHAWAJNXSA-N -1 3 449.394 3.491 50 10 IGCAHM O=C([N-]N1C(=O)/C(=C\c2nc3ccccc3[nH]2)SC1=S)c1cccc([N+](=O)[O-])c1 ZINC000027533896 557264361 /nfs/dbraw/zinc/26/43/61/557264361.db2.gz XBTCXJQOCZXYKG-NTEUORMPSA-N -1 3 425.451 3.017 50 10 IGCAHM O=C1C2ON(c3ccccc3)[C@@H](c3cc([N+](=O)[O-])ccc3[O-])[C@@H]2C(=O)N1c1ccc(F)cc1 ZINC000102731409 557371516 /nfs/dbraw/zinc/37/15/16/557371516.db2.gz CXIGYYIIAPOMCB-PCCBWWKXSA-N -1 3 449.394 3.491 50 10 IGCAHM O=C1[N-]C(=O)N(c2cccc(Cl)c2)C(=O)C1=CNC1CCN(Cc2ccccc2)CC1 ZINC000002309078 132251867 /nfs/dbraw/zinc/25/18/67/132251867.db2.gz PAEQYYMANPWVNR-ZHZULCJRSA-N -1 3 438.915 3.061 50 10 IGCAHM COc1ccc2c3c(n(NC(=O)c4ccccc4[O-])c(=O)c2c1OC)-c1ccccc1C3=O ZINC000604404060 557246610 /nfs/dbraw/zinc/24/66/10/557246610.db2.gz AQHKVOIRCPTVGG-UHFFFAOYSA-N -1 3 442.427 3.320 50 10 IGCAHM COc1ccc(/C=C2/SC(=S)N(CC(=O)Nc3ccccc3[O-])C2=O)cc1OC ZINC000027530611 557264087 /nfs/dbraw/zinc/26/40/87/557264087.db2.gz VAXOTHKWKQQTMU-LICLKQGHSA-N -1 3 430.507 3.249 50 10 IGCAHM CCC[C@]1(C(=O)[O-])[NH2+][C@H](c2ccccc2[O-])[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@H]21 ZINC000245235779 568913105 /nfs/dbraw/zinc/91/31/05/568913105.db2.gz NKFNYMLSWOYBRB-FOUBCARRSA-N -1 3 428.872 3.119 50 10 aggregator IGCAHM COc1cc(C(=O)NN2C(=O)/C(=C/c3ccc(N(C)C)cc3)SC2=S)ccc1[O-] ZINC000001248720 555687526 /nfs/dbraw/zinc/68/75/26/555687526.db2.gz QXHOPSJBWGWXSE-YVLHZVERSA-N -1 3 429.523 3.013 50 10 IGCAHM Cc1cc(C)c(N2C(=O)[N-]C(=O)C(=CNC3CCN(Cc4ccccc4)CC3)C2=O)c(C)c1 ZINC000019997564 556957395 /nfs/dbraw/zinc/95/73/95/556957395.db2.gz ANDUNTDNOOWLFB-JCMHNJIXSA-N -1 3 446.551 3.333 50 10 IGCAHM CS(=O)(=O)[N-]c1ccccc1C1=NN(C(=O)c2ccco2)[C@H](c2ccccc2O)C1 ZINC000009060540 569499466 /nfs/dbraw/zinc/49/94/66/569499466.db2.gz RDYDTYWXKKOADS-SFHVURJKSA-N -1 3 425.466 3.348 50 10 IGCAHM CCc1cc2c(C)cc(=O)oc2c(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c1[O-] ZINC000022917968 523845908 /nfs/dbraw/zinc/84/59/08/523845908.db2.gz AFAWGCMKQUITFC-UHFFFAOYSA-N -1 3 436.508 3.416 50 10 IGCAHM COc1cccc(/C=C2\SC(=S)N([N-]C(=O)c3ccc([N+](=O)[O-])cc3)C2=O)c1OC ZINC000013713992 556286049 /nfs/dbraw/zinc/28/60/49/556286049.db2.gz OOAQGBDDFCLJRP-GDNBJRDFSA-N -1 3 445.478 3.158 50 10 IGCAHM COc1cccc(/C=C2\SC(=S)N([N-]C(=O)c3cccc([N+](=O)[O-])c3)C2=O)c1OC ZINC000013714850 556286749 /nfs/dbraw/zinc/28/67/49/556286749.db2.gz KAHMFBSQELUCKI-GDNBJRDFSA-N -1 3 445.478 3.158 50 10 IGCAHM COc1ccc2ccc([O-])c(CN3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)c2c1 ZINC000023382813 557352505 /nfs/dbraw/zinc/35/25/05/557352505.db2.gz FINXHYFWJPXEJZ-UHFFFAOYSA-N -1 3 426.538 3.369 50 10 IGCAHM COc1c(Br)cc(Br)cc1/C=C1/SC([N-]C(C)=O)=NC1=O ZINC000009763106 569566570 /nfs/dbraw/zinc/56/65/70/569566570.db2.gz HIURNGDBDWSFRM-ONNFQVAWSA-N -1 3 434.109 3.327 50 10 IGCAHM Cc1ccc(N2C(=O)[N-]C(=O)C(=CNC3CCN(Cc4ccccc4)CC3)C2=O)cc1C ZINC000020479840 524923941 /nfs/dbraw/zinc/92/39/41/524923941.db2.gz CRTIKYSSKDQUGQ-JCMHNJIXSA-N -1 3 432.524 3.024 50 10 IGCAHM CCOc1ccc(/C=C2\SC(=S)N(NC(=O)c3cccc([O-])c3)C2=O)cc1OC ZINC000001252207 568775049 /nfs/dbraw/zinc/77/50/49/568775049.db2.gz SDXNASRVUWDAJP-YVLHZVERSA-N -1 3 430.507 3.346 50 10 IGCAHM COc1ccccc1C(=O)[N-]N1C(=O)/C(=C\c2cccc(OC)c2OC)SC1=S ZINC000027229271 557258886 /nfs/dbraw/zinc/25/88/86/557258886.db2.gz KCIKVGULJJHXGI-LFIBNONCSA-N -1 3 430.507 3.259 50 10 IGCAHM CCCN1C(=O)/C(=C2\SC(=S)N(NC(=O)c3ccccc3[O-])C2=O)c2ccccc21 ZINC000002283556 555765368 /nfs/dbraw/zinc/76/53/68/555765368.db2.gz FUSKMSYVDLDUGO-MSUUIHNZSA-N -1 3 439.518 3.065 50 10 IGCAHM CS(=O)(=O)[N-]c1ccccc1C1=NN(C(=O)c2ccco2)[C@@H](c2ccccc2O)C1 ZINC000009060541 569499485 /nfs/dbraw/zinc/49/94/85/569499485.db2.gz RDYDTYWXKKOADS-GOSISDBHSA-N -1 3 425.466 3.348 50 10 IGCAHM CCCOc1ccc(/C=C2\SC(=S)N([N-]C(=O)c3ccncc3)C2=O)cc1OC ZINC000001799479 555716640 /nfs/dbraw/zinc/71/66/40/555716640.db2.gz BBKYMOUXVNUBGB-ATVHPVEESA-N -1 3 429.523 3.425 50 10 IGCAHM Cc1cc(C)c(N2C(=O)[N-]C(=O)C(=CNC3CCN(Cc4ccccc4)CC3)C2=O)c(C)c1 ZINC000100781525 556669752 /nfs/dbraw/zinc/66/97/52/556669752.db2.gz ANDUNTDNOOWLFB-PXLXIMEGSA-N -1 3 446.551 3.333 50 10 IGCAHM COc1ccc(/C=C2/SC(=S)N([N-]C(=O)c3ccc([N+](=O)[O-])cc3)C2=O)cc1OC ZINC000001958827 568923859 /nfs/dbraw/zinc/92/38/59/568923859.db2.gz UMCBIVLATDGWJP-MHWRWJLKSA-N -1 3 445.478 3.158 50 10 IGCAHM COc1ccc(N2C(=O)/C(=C\c3cc(C)n(-c4ccncc4)c3C)C(=O)[N-]C2=S)cc1 ZINC000009424329 569533049 /nfs/dbraw/zinc/53/30/49/569533049.db2.gz LIYBQSRRAHJTGC-MOSHPQCFSA-N -1 3 432.505 3.329 50 10 IGCAHM CCOC(=O)c1c(NC(=O)C[C@@H](NCc2ccccc2)C(=O)[O-])sc2c1CCCC2 ZINC000010186429 569578345 /nfs/dbraw/zinc/57/83/45/569578345.db2.gz BFQYYWUHSKXABQ-MRXNPFEDSA-N -1 3 430.526 3.375 50 10 IGCAHM O=C1[C@@H]2C(=C([O-])N1c1ccc([N+](=O)[O-])cc1)ON(c1ccccc1)[C@H]2c1ccc(O)c(O)c1 ZINC000137920503 556699053 /nfs/dbraw/zinc/69/90/53/556699053.db2.gz VDEZKUQXZXNLAT-PCCBWWKXSA-N -1 3 447.403 3.057 50 10 IGCAHM O=S(=O)(c1ccc(Cl)cc1)N1CCN(Cc2cc(Br)ccc2[O-])CC1 ZINC000019791361 556915155 /nfs/dbraw/zinc/91/51/55/556915155.db2.gz XDTBLTBYLVNGAU-UHFFFAOYSA-N -1 3 445.766 3.315 50 10 IGCAHM COc1ccc(N2CCN(Cc3coc([O-])c(CN(C)Cc4ccccc4)c3=O)CC2)cc1 ZINC000101373528 557276933 /nfs/dbraw/zinc/27/69/33/557276933.db2.gz WWMPQTZVLMBQMY-UHFFFAOYSA-N -1 3 449.551 3.308 50 10 IGCAHM CCC[C@]1(C(=O)[O-])[NH2+][C@H](c2ccccc2[O-])[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]21 ZINC000169299799 568931437 /nfs/dbraw/zinc/93/14/37/568931437.db2.gz NKFNYMLSWOYBRB-IDVKNYFZSA-N -1 3 428.872 3.119 50 10 aggregator IGCAHM