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)c3ccccc3N[C@@H]2c2cc(Br)ccc2[O-])cc1 ZINC000002223035 536664048 /nfs/dbraw/zinc/66/40/48/536664048.db2.gz DJDDZGKWOFDIBY-FQEVSTJZSA-N -1 3 425.282 4.934 50 10 IJCAHM COc1ccc([C@@H](NC(=O)CCc2ccccc2)c2ccc3cccnc3c2[O-])cc1OC ZINC000000801023 555558985 /nfs/dbraw/zinc/55/89/85/555558985.db2.gz ZAAFQAWOULZVHU-RUZDIDTESA-N -1 3 442.515 4.796 50 10 IJCAHM CCC(=Nc1ccc(C)cc1)c1c(CC(=O)OC)[n-]n(-c2nc3ccccc3s2)c1=O ZINC000009720996 556307625 /nfs/dbraw/zinc/30/76/25/556307625.db2.gz GARPRCDQRVEIAB-PGMHBOJBSA-N -1 3 434.521 4.647 50 10 IJCAHM CCC(Nc1ccc(C)cc1)=c1c(=O)n(-c2nc3ccccc3s2)[n-]c1=CC(=O)OC ZINC000009720996 556307628 /nfs/dbraw/zinc/30/76/28/556307628.db2.gz GARPRCDQRVEIAB-PGMHBOJBSA-N -1 3 434.521 4.647 50 10 IJCAHM CCOc1cc(/C=C2\SC([N-]C(C)=O)=NC2=O)cc(Cl)c1OCc1cccc(F)c1 ZINC000013943404 556340723 /nfs/dbraw/zinc/34/07/23/556340723.db2.gz YVRXBXZQQCBLLQ-ZDLGFXPLSA-N -1 3 448.903 4.563 50 10 IJCAHM CCc1cc2c(=O)c(-c3ccc4c(c3)OCCO4)coc2c(CN2CCCC[C@H]2C)c1[O-] ZINC000009075319 562966822 /nfs/dbraw/zinc/96/68/22/562966822.db2.gz SPTAAUCMDXSGHU-MRXNPFEDSA-N -1 3 435.520 4.874 50 10 IJCAHM Cc1cc(C(=O)COC(=O)c2ccc([O-])cc2)c(C)n1-c1ccc(Br)cc1 ZINC000003336546 568746492 /nfs/dbraw/zinc/74/64/92/568746492.db2.gz KVENDQCMJVUYMO-UHFFFAOYSA-N -1 3 428.282 4.602 50 10 IJCAHM COc1ccc(C2=NN(C(=O)c3ccc(C)cc3)[C@H](c3ccc(OC)c(OC)c3)C2)c([O-])c1 ZINC000001272954 568775733 /nfs/dbraw/zinc/77/57/33/568775733.db2.gz SBVPEQYRVRRQJV-QFIPXVFZSA-N -1 3 446.503 4.718 50 10 IJCAHM CC(=O)N1CCC2(CC1)N=C(c1ccc(C)c(C)c1)C[C@@H](c1cc(Cl)ccc1[O-])N2 ZINC000065298074 569131860 /nfs/dbraw/zinc/13/18/60/569131860.db2.gz VXEQNYAHKJLKLC-QFIPXVFZSA-N -1 3 425.960 4.525 50 10 biogenic IJCAHM CCOC(=O)N1CCC2(CC1)Oc1ccccc1[C@H]1CC(c3cc(Cl)ccc3[O-])=NN12 ZINC000010214112 569579123 /nfs/dbraw/zinc/57/91/23/569579123.db2.gz WEQIJDFTHFENDK-LJQANCHMSA-N -1 3 441.915 4.538 50 10 IJCAHM Cc1c([O-])c(CN(C)C)cc2c(=O)c(-c3cnn(-c4ccccc4)c3)c(C(F)(F)F)oc12 ZINC000001162331 555662349 /nfs/dbraw/zinc/66/23/49/555662349.db2.gz FCRUIJAPVVTMHI-UHFFFAOYSA-N -1 3 443.425 4.740 50 10 IJCAHM COc1ccc(C(=O)c2coc3ccc([O-])c(CN4CCO[C@@H](c5ccccc5)C4)c23)cc1 ZINC000218477915 568758793 /nfs/dbraw/zinc/75/87/93/568758793.db2.gz INVCXROTAOKOJH-RUZDIDTESA-N -1 3 443.499 4.952 50 10 IJCAHM COc1cc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccccc4[O-])=NN32)cc(OC)c1OC ZINC000020070628 569333379 /nfs/dbraw/zinc/33/33/79/569333379.db2.gz UGYATWFQJGRTEH-DFBJGRDBSA-N -1 3 432.476 4.660 50 10 IJCAHM CC(=O)[N-]C1=NC(=O)/C(=C\c2cc(Cl)c(OCc3ccc(F)cc3)c(Cl)c2)S1 ZINC000009763179 569566576 /nfs/dbraw/zinc/56/65/76/569566576.db2.gz CUTSQKRRVNLZKW-LZYBPNLTSA-N -1 3 439.295 4.818 50 10 IJCAHM CC(=O)[N-]C1=NC(=O)/C(=C\c2cc(Cl)c(OCc3ccc(C)cc3)c(Cl)c2)S1 ZINC000009763090 569566585 /nfs/dbraw/zinc/56/65/85/569566585.db2.gz SSBFRCIXLMWLNY-RQZCQDPDSA-N -1 3 435.332 4.987 50 10 IJCAHM CCCCn1c(C)c(C(=O)OCC)c2c1cc(Br)c([O-])c2CN1CCCC1 ZINC000012411002 521359698 /nfs/dbraw/zinc/35/96/98/521359698.db2.gz SSQCSLXWPZJWTQ-UHFFFAOYSA-N -1 3 437.378 4.990 50 10 IJCAHM Cc1cc(C)cc(Oc2c(C)oc3c(ccc([O-])c3CN(C)C3CCN(C)CC3)c2=O)c1 ZINC000009970913 556319289 /nfs/dbraw/zinc/31/92/89/556319289.db2.gz RYSMRDXTZKSFEY-UHFFFAOYSA-N -1 3 436.552 4.742 50 10 IJCAHM CCOc1cc(Cl)c(Cl)c([C@@H]2Nc3sc4c(c3C(=O)N2)CCN(CC)C4)c1[O-] ZINC000015947406 556568325 /nfs/dbraw/zinc/56/83/25/556568325.db2.gz FHXYMAIAZMBWHY-KRWDZBQOSA-N -1 3 442.368 4.966 50 10 IJCAHM CC1=NN(c2ccc(C)c(Cl)c2)C(=O)/C1=C/c1ccc(-c2ccc3c(c2)C(=O)[N-]C3=O)o1 ZINC000016183670 557470638 /nfs/dbraw/zinc/47/06/38/557470638.db2.gz HKUNLARQBVZYLX-WOJGMQOQSA-N -1 3 445.862 4.598 50 10 IJCAHM CCOC(=O)c1ccc(Oc2c(C)oc3c(ccc([O-])c3CN(CC)CC)c2=O)cc1 ZINC000019924478 569332048 /nfs/dbraw/zinc/33/20/48/569332048.db2.gz ORNWTPNFDAVHJW-UHFFFAOYSA-N -1 3 425.481 4.618 50 10 biogenic IJCAHM CC(=O)[N-]C1=NC(=O)/C(=C\c2cc(Cl)c(OCc3cccc(F)c3)c(Cl)c2)S1 ZINC000012628206 519643054 /nfs/dbraw/zinc/64/30/54/519643054.db2.gz AIPTYFQTDQYPCI-LZYBPNLTSA-N -1 3 439.295 4.818 50 10 IJCAHM O=C(CCCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)Nc1ccccc1[O-] ZINC000001181028 555671682 /nfs/dbraw/zinc/67/16/82/555671682.db2.gz WZFIGQOSCYOQSW-ATVHPVEESA-N -1 3 432.954 4.666 50 10 IJCAHM COc1cc([C@H](Nc2cccc(C)n2)c2ccc3ccc(C)nc3c2[O-])cc(OC)c1O ZINC000015015905 556485194 /nfs/dbraw/zinc/48/51/94/556485194.db2.gz RFFQILXMLUCQQM-QFIPXVFZSA-N -1 3 431.492 4.877 50 10 IJCAHM COc1cc([C@@H](Nc2cc(C)ccn2)c2ccc3cccnc3c2[O-])cc(OC)c1OC ZINC000018190454 556686052 /nfs/dbraw/zinc/68/60/52/556686052.db2.gz GLZASMPNEJWGLZ-JOCHJYFZSA-N -1 3 431.492 4.871 50 10 IJCAHM Cc1[n-]n(-c2cccc(Cl)c2)c(=O)c1C=Nc1ccc(I)cc1 ZINC000008659849 569469731 /nfs/dbraw/zinc/46/97/31/569469731.db2.gz NPBXMLJWMODTTK-YBEGLDIGSA-N -1 3 437.668 4.663 50 10 IJCAHM O=C(CCCN1C(=O)/C(=C\c2cccs2)SC1=S)Nc1cc(Cl)ccc1[O-] ZINC000002454567 555782870 /nfs/dbraw/zinc/78/28/70/555782870.db2.gz YQWFKYYRDBSGCV-XNTDXEJSSA-N -1 3 438.983 4.727 50 10 IJCAHM C[C@H]1CCc2c(sc3c2C(=O)N[C@@H](c2cc(I)ccc2[O-])N3)C1 ZINC000016193305 556589337 /nfs/dbraw/zinc/58/93/37/556589337.db2.gz DQWDDBJOPSWDKP-VXJOIVPMSA-N -1 3 440.306 4.612 50 10 IJCAHM CCCOC(=O)c1ccc(Oc2coc3c(ccc([O-])c3CN(CC)CC)c2=O)cc1 ZINC000020391631 557012806 /nfs/dbraw/zinc/01/28/06/557012806.db2.gz XHBYSJKZLWBTPX-UHFFFAOYSA-N -1 3 425.481 4.700 50 10 biogenic IJCAHM CCOc1ccc(NC2=NC(=O)C(=Cc3cc(Br)c([O-])c(OC)c3)S2)cc1 ZINC000018193853 557247290 /nfs/dbraw/zinc/24/72/90/557247290.db2.gz YDBXBIRHJHGKFL-YBEGLDIGSA-N -1 3 449.326 4.644 50 10 IJCAHM CCc1cc2c(=O)c(-c3nc4ccccc4n3C)coc2c(CN2CCCC[C@H]2C)c1[O-] ZINC000008816928 562964402 /nfs/dbraw/zinc/96/44/02/562964402.db2.gz AXUDSCZCBZMENI-MRXNPFEDSA-N -1 3 431.536 4.989 50 10 biogenic IJCAHM CC(=O)N1CCC2(CC1)N=C(c1ccc(C)c(C)c1)C[C@H](c1cc(Cl)ccc1[O-])N2 ZINC000065298078 569131893 /nfs/dbraw/zinc/13/18/93/569131893.db2.gz VXEQNYAHKJLKLC-JOCHJYFZSA-N -1 3 425.960 4.525 50 10 biogenic IJCAHM CCc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccccc3[O-])C2=O)cc1 ZINC000002287656 569264037 /nfs/dbraw/zinc/26/40/37/569264037.db2.gz ZFHSIWTXKGLEKW-RGEXLXHISA-N -1 3 426.563 4.575 50 10 IJCAHM COc1ccc([C@@H]2Oc3c(OC)cccc3[C@H]3CC(c4ccccc4[O-])=NN32)c(OC)c1 ZINC000020071017 569333603 /nfs/dbraw/zinc/33/36/03/569333603.db2.gz ZFCBJIGQOCQXBZ-NLFFAJNJSA-N -1 3 432.476 4.660 50 10 IJCAHM COc1cc(/C=C2\C(=O)N(c3ccccc3)N=C2c2ccccc2)cc(Br)c1[O-] ZINC000016194978 557470872 /nfs/dbraw/zinc/47/08/72/557470872.db2.gz QADPNGNORLMZQA-PDGQHHTCSA-N -1 3 449.304 4.998 50 10 IJCAHM O=C(CCc1ccccc1)N[C@H](c1ccc2c(c1)OCO2)c1ccc2cccnc2c1[O-] ZINC000001126002 568661304 /nfs/dbraw/zinc/66/13/04/568661304.db2.gz BHZGOKGIULSJAS-XMMPIXPASA-N -1 3 426.472 4.508 50 10 IJCAHM CCOc1ccc(C2=N[C@@H](c3ccc(C(=O)OC)cc3)N[C@H](c3ccccc3[O-])C2)cc1 ZINC000053363484 568866600 /nfs/dbraw/zinc/86/66/00/568866600.db2.gz MEVLCJFKESGBDB-UKILVPOCSA-N -1 3 430.504 4.800 50 10 IJCAHM COc1ccc(OC)c([C@@H]2Oc3c(OC)cccc3[C@H]3CC(c4ccccc4[O-])=NN32)c1 ZINC000020070992 569333514 /nfs/dbraw/zinc/33/35/14/569333514.db2.gz DDQDXBMZGSZJRQ-NLFFAJNJSA-N -1 3 432.476 4.660 50 10 IJCAHM COc1cccc([C@@H]2Oc3c(OC)cccc3[C@@H]3CC(c4ccccc4[O-])=NN32)c1OC ZINC000020070998 569333608 /nfs/dbraw/zinc/33/36/08/569333608.db2.gz JSIGOVKZTJBCPB-DFBJGRDBSA-N -1 3 432.476 4.660 50 10 IJCAHM COc1ccc(-c2cc3ccc([O-])c(CN(C)Cc4ccccc4)c3oc2=O)c(OC)c1 ZINC000008791175 569476185 /nfs/dbraw/zinc/47/61/85/569476185.db2.gz BSMKPGVQPYQDBZ-UHFFFAOYSA-N -1 3 431.488 4.815 50 10 biogenic IJCAHM COc1ccc(C(=O)N[C@@H](c2cccc([N+](=O)[O-])c2)c2c([O-])ccc3ccccc32)cc1 ZINC000002978810 555871041 /nfs/dbraw/zinc/87/10/41/555871041.db2.gz MPODPTVQPUEVBE-DEOSSOPVSA-N -1 3 428.444 4.982 50 10 IJCAHM COc1cc(/C=C2/SC(=S)N(c3ccccc3F)C2=O)cc(Br)c1[O-] ZINC000015012178 556483725 /nfs/dbraw/zinc/48/37/25/556483725.db2.gz LFMVKIQAIACRBO-RIYZIHGNSA-N -1 3 440.315 4.708 50 10 IJCAHM CCN1CCN(Cc2c3c(ccc2[O-])oc(C)c3C(=O)Nc2cccc(Cl)c2C)CC1 ZINC000019794033 563023106 /nfs/dbraw/zinc/02/31/06/563023106.db2.gz JZTYIIGPXIETQU-UHFFFAOYSA-N -1 3 441.959 4.798 50 10 IJCAHM COc1ccc(C(=O)c2coc3ccc([O-])c(CN4CCO[C@H](c5ccccc5)C4)c23)cc1 ZINC000218477824 568758778 /nfs/dbraw/zinc/75/87/78/568758778.db2.gz INVCXROTAOKOJH-VWLOTQADSA-N -1 3 443.499 4.952 50 10 IJCAHM CCOC(=O)N1CCC2(CC1)Oc1ccc(Cl)cc1[C@@H]1CC(c3ccccc3[O-])=NN12 ZINC000009420602 569532650 /nfs/dbraw/zinc/53/26/50/569532650.db2.gz GDZLYQBTCCCNGF-IBGZPJMESA-N -1 3 441.915 4.538 50 10 IJCAHM CC(=O)N1CCC2(CC1)Oc1ccc(Cl)cc1[C@H]1CC(c3cc(Cl)ccc3[O-])=NN12 ZINC000010214115 569579121 /nfs/dbraw/zinc/57/91/21/569579121.db2.gz KAQWUMLTSKRJFH-LJQANCHMSA-N -1 3 446.334 4.581 50 10 IJCAHM CCOc1cc(/C=C2\SC([N-]C(C)=O)=NC2=O)cc(Cl)c1OCc1ccc(F)cc1 ZINC000002812771 555827888 /nfs/dbraw/zinc/82/78/88/555827888.db2.gz OZMNMVOXTIPBIH-ZDLGFXPLSA-N -1 3 448.903 4.563 50 10 IJCAHM C[C@@H]1CCc2c(sc3c2C(=O)N[C@@H](c2cc(I)ccc2[O-])N3)C1 ZINC000016193303 556589270 /nfs/dbraw/zinc/58/92/70/556589270.db2.gz DQWDDBJOPSWDKP-ANRSDYALSA-N -1 3 440.306 4.612 50 10 IJCAHM COc1cc([C@@H](c2cc(Cl)c3cccnc3c2[O-])N2CCCC2)cc(OC)c1OC ZINC000019681922 556841606 /nfs/dbraw/zinc/84/16/06/556841606.db2.gz SNNZYJRGHYJZQK-NRFANRHFSA-N -1 3 428.916 4.805 50 10 IJCAHM Cc1[n-]n(-c2c(Cl)cc(Cl)cc2Cl)c(=O)c1C=Nc1ccc2[nH]c(=O)[nH]c2c1 ZINC000106257713 557525890 /nfs/dbraw/zinc/52/58/90/557525890.db2.gz UERYBKMRQMLAIT-YRNVUSSQSA-N -1 3 436.686 4.535 50 10 IJCAHM CCOC(=O)N1CCC2(CC1)N=C(c1ccc(C)cc1)C[C@H](c1cc(Cl)ccc1[O-])N2 ZINC000065297949 569131786 /nfs/dbraw/zinc/13/17/86/569131786.db2.gz ZDBLLLZVTABJFV-OAQYLSRUSA-N -1 3 441.959 4.826 50 10 biogenic IJCAHM CC(=O)N1CCC2(CC1)N=C(c1ccc(Cl)cc1)C[C@@H](c1cc(Cl)ccc1[O-])N2 ZINC000065297977 569131876 /nfs/dbraw/zinc/13/18/76/569131876.db2.gz YYNSZORPDVVHJI-FQEVSTJZSA-N -1 3 432.351 4.561 50 10 biogenic IJCAHM CCOC(=O)N1CCC2(CC1)N=C(c1ccccc1)C[C@H](c1cc(Cl)ccc1[O-])N2 ZINC000065297963 569131881 /nfs/dbraw/zinc/13/18/81/569131881.db2.gz ORLYXTWNAYWBCZ-HXUWFJFHSA-N -1 3 427.932 4.518 50 10 biogenic IJCAHM COc1ccc([C@H]2Oc3c(OC)cccc3[C@@H]3CC(c4ccccc4[O-])=NN32)c(OC)c1 ZINC000020071014 569333611 /nfs/dbraw/zinc/33/36/11/569333611.db2.gz ZFCBJIGQOCQXBZ-NBGIEHNGSA-N -1 3 432.476 4.660 50 10 IJCAHM Cc1cc(C(=O)CSc2n[n-]c(-c3cccs3)n2)c(C)n1-c1ccc2c(c1)OCO2 ZINC000009491726 569540372 /nfs/dbraw/zinc/54/03/72/569540372.db2.gz YKKIXQIINOVPRG-UHFFFAOYSA-N -1 3 438.534 4.644 50 10 IJCAHM COc1ccccc1C(=O)[N-]N1C(=O)/C(=C/c2ccc(Cl)cc2Cl)SC1=S ZINC000008432979 556172460 /nfs/dbraw/zinc/17/24/60/556172460.db2.gz WFKYPGDNSWJXCV-NVNXTCNLSA-N -1 3 439.345 4.548 50 10 IJCAHM COc1cccc(C(=O)N[C@@H](c2cccc([N+](=O)[O-])c2)c2c([O-])ccc3ccccc32)c1 ZINC000015821728 556554030 /nfs/dbraw/zinc/55/40/30/556554030.db2.gz PKSIKHBJVYBDEX-DEOSSOPVSA-N -1 3 428.444 4.982 50 10 IJCAHM CCc1cc2c(=O)c(-c3nc4ccccc4n3C)coc2c(CN2CCC(C)CC2)c1[O-] ZINC000008817864 562964391 /nfs/dbraw/zinc/96/43/91/562964391.db2.gz PLTBBRBVEZEQPB-UHFFFAOYSA-N -1 3 431.536 4.847 50 10 biogenic IJCAHM COc1ccc([C@@H]2CC(c3ccccc3[O-])=NN2C(=O)/C=C/c2ccccc2)cc1OC ZINC000001235317 568762335 /nfs/dbraw/zinc/76/23/35/568762335.db2.gz XXGIBAITAVWFPK-GLBTYYSXSA-N -1 3 428.488 4.801 50 10 IJCAHM O=C(CCCCCN1C(=O)/C(=C/c2cccs2)SC1=S)Nc1ccccc1[O-] ZINC000002381792 569292726 /nfs/dbraw/zinc/29/27/26/569292726.db2.gz KQPRVMIZTHHGIG-LGMDPLHJSA-N -1 3 432.592 4.854 50 10 IJCAHM COc1ccc([C@@H]2Oc3c(OC)cccc3[C@H]3CC(c4ccccc4[O-])=NN32)cc1OC ZINC000020070973 569333504 /nfs/dbraw/zinc/33/35/04/569333504.db2.gz GGCLGPNZMJWWRI-CLOONOSVSA-N -1 3 432.476 4.660 50 10 IJCAHM COc1cccc(Oc2c(=O)c3ccc([O-])c(CN4CCCC4)c3oc2C(F)(F)F)c1 ZINC000020442872 526240089 /nfs/dbraw/zinc/24/00/89/526240089.db2.gz UQEHTBQDVOGNJQ-UHFFFAOYSA-N -1 3 435.398 4.914 50 10 biogenic IJCAHM O=C(COc1ccccc1)N[C@@H](c1cccc([N+](=O)[O-])c1)c1c([O-])ccc2ccccc21 ZINC000002981953 555872474 /nfs/dbraw/zinc/87/24/74/555872474.db2.gz RZZOQYINOUFZEI-VWLOTQADSA-N -1 3 428.444 4.738 50 10 IJCAHM COc1cc(Br)cc(C=C2SC(Nc3ccccc3Cl)=NC2=O)c1[O-] ZINC000016182971 556587206 /nfs/dbraw/zinc/58/72/06/556587206.db2.gz WKRAWGFUKRDPMA-VGOFMYFVSA-N -1 3 439.718 4.899 50 10 IJCAHM CCOc1cc(/C=C2/SC(=S)N(c3ccccc3)C2=O)cc(Br)c1[O-] ZINC000013549360 556696750 /nfs/dbraw/zinc/69/67/50/556696750.db2.gz DEULKUSFNRNTGK-XNTDXEJSSA-N -1 3 436.352 4.959 50 10 IJCAHM Cc1cc(C=C2C(=O)[N-]C(=S)N(c3cc(C)cc(C)c3)C2=O)c(C)n1-c1ccncc1 ZINC000033913122 556723574 /nfs/dbraw/zinc/72/35/74/556723574.db2.gz HMNLBAKEXMGLRM-BKUYFWCQSA-N -1 3 430.533 4.778 50 10 IJCAHM COc1cc([C@H](c2cc(Cl)c3cccnc3c2[O-])N2CCCC2)cc(OC)c1OC ZINC000019681917 556841566 /nfs/dbraw/zinc/84/15/66/556841566.db2.gz SNNZYJRGHYJZQK-OAQYLSRUSA-N -1 3 428.916 4.805 50 10 IJCAHM CCc1cc2c(=O)c(-c3ccc4c(c3)OCCO4)coc2c(CN2CCCC[C@@H]2C)c1[O-] ZINC000009075318 562966863 /nfs/dbraw/zinc/96/68/63/562966863.db2.gz SPTAAUCMDXSGHU-INIZCTEOSA-N -1 3 435.520 4.874 50 10 IJCAHM COc1cc2c(cc1OC)CN(Cc1c3c(C(=O)c4ccccc4)coc3ccc1[O-])CC2 ZINC000526052397 569140553 /nfs/dbraw/zinc/14/05/53/569140553.db2.gz DDPGQWJBSVBXNA-UHFFFAOYSA-N -1 3 443.499 4.945 50 10 IJCAHM CCc1cccc(CC)c1NC(=O)c1c(C)oc2ccc([O-])c(CN3CCN(CC)CC3)c21 ZINC000019794034 569329450 /nfs/dbraw/zinc/32/94/50/569329450.db2.gz IAWVZKMDNALFLH-UHFFFAOYSA-N -1 3 449.595 4.961 50 10 IJCAHM CN1CCN([C@H](c2ccc(C(F)(F)F)cc2)c2cc(Cl)c3cccnc3c2[O-])CC1 ZINC000022864841 523922320 /nfs/dbraw/zinc/92/23/20/523922320.db2.gz MGSCFBGRMIORPJ-HXUWFJFHSA-N -1 3 435.877 4.949 50 10 IJCAHM CCOc1ccc(N2C(=O)/C(=C\c3cc(Br)ccc3[O-])SC2=S)cc1 ZINC000033908243 556569094 /nfs/dbraw/zinc/56/90/94/556569094.db2.gz CEJQTDMDBITKLA-MHWRWJLKSA-N -1 3 436.352 4.959 50 10 IJCAHM O=C(CN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)Nc1cc(Cl)ccc1[O-] ZINC000001186189 568736381 /nfs/dbraw/zinc/73/63/81/568736381.db2.gz JMCGWYTVASJIND-CHHVJCJISA-N -1 3 439.345 4.539 50 10 IJCAHM COc1cccc([C@H]2Oc3c(OC)cccc3[C@@H]3CC(c4ccccc4[O-])=NN32)c1OC ZINC000020071002 569333499 /nfs/dbraw/zinc/33/34/99/569333499.db2.gz JSIGOVKZTJBCPB-UQBPGWFLSA-N -1 3 432.476 4.660 50 10 IJCAHM [O-]c1c([C@H](c2ccccn2)N2CCN(c3ccccc3)CC2)cc(Cl)c2cccnc12 ZINC000020192791 556996709 /nfs/dbraw/zinc/99/67/09/556996709.db2.gz DSSFOBFPFJKJMX-XMMPIXPASA-N -1 3 430.939 4.900 50 10 IJCAHM Cc1oc2c(ccc([O-])c2CN2CCCC2)c(=O)c1Oc1ccccc1Br ZINC000006498958 562946972 /nfs/dbraw/zinc/94/69/72/562946972.db2.gz USFJVBRAPROLHJ-UHFFFAOYSA-N -1 3 430.298 4.958 50 10 IJCAHM CCOc1ccc(C2=N[C@H](c3ccc(C(=O)OC)cc3)N[C@H](c3ccccc3[O-])C2)cc1 ZINC000053363487 568866660 /nfs/dbraw/zinc/86/66/60/568866660.db2.gz MEVLCJFKESGBDB-ZCYQVOJMSA-N -1 3 430.504 4.800 50 10 IJCAHM CCOC(=O)N1CCC2(CC1)N=C(c1ccc(F)cc1)C[C@H](c1cc(Cl)ccc1[O-])N2 ZINC000065297990 569131862 /nfs/dbraw/zinc/13/18/62/569131862.db2.gz IARJTKLFUICYOX-HXUWFJFHSA-N -1 3 445.922 4.657 50 10 biogenic IJCAHM CCOC(=O)N1CCC2(CC1)N=C(c1ccc(C)cc1)C[C@@H](c1cc(Cl)ccc1[O-])N2 ZINC000065297947 569131885 /nfs/dbraw/zinc/13/18/85/569131885.db2.gz ZDBLLLZVTABJFV-NRFANRHFSA-N -1 3 441.959 4.826 50 10 biogenic IJCAHM COc1ccc(OC)c([C@H]2Oc3c(OC)cccc3[C@@H]3CC(c4ccccc4[O-])=NN32)c1 ZINC000020070989 569333546 /nfs/dbraw/zinc/33/35/46/569333546.db2.gz DDQDXBMZGSZJRQ-NBGIEHNGSA-N -1 3 432.476 4.660 50 10 IJCAHM COc1cc(/C=C2/SC(=S)N(C3CCCCC3)C2=O)cc(Br)c1[O-] ZINC000009296523 569520484 /nfs/dbraw/zinc/52/04/84/569520484.db2.gz BQNSIIWSAGDWIQ-NTEUORMPSA-N -1 3 428.373 4.697 50 10 IJCAHM CCOc1cc(/C=C2\SC([N-]C(C)=O)=NC2=O)cc(Cl)c1OCc1ccccc1F ZINC000001147785 555654406 /nfs/dbraw/zinc/65/44/06/555654406.db2.gz ITVRPNZKSCUDIG-ZDLGFXPLSA-N -1 3 448.903 4.563 50 10 IJCAHM COc1cccc(C(=O)N[C@H](c2cccc([N+](=O)[O-])c2)c2c([O-])ccc3ccccc32)c1 ZINC000015821732 556553886 /nfs/dbraw/zinc/55/38/86/556553886.db2.gz PKSIKHBJVYBDEX-XMMPIXPASA-N -1 3 428.444 4.982 50 10 IJCAHM [O-]c1c([C@@H](c2ccccn2)N2CCN(c3ccccc3)CC2)cc(Cl)c2cccnc12 ZINC000020192793 556996557 /nfs/dbraw/zinc/99/65/57/556996557.db2.gz DSSFOBFPFJKJMX-DEOSSOPVSA-N -1 3 430.939 4.900 50 10 IJCAHM COc1ccccc1C(=O)[N-]N1C(=O)/C(=C\c2ccc(Cl)cc2Cl)SC1=S ZINC000033293742 557076641 /nfs/dbraw/zinc/07/66/41/557076641.db2.gz WFKYPGDNSWJXCV-OVCLIPMQSA-N -1 3 439.345 4.548 50 10 IJCAHM Cc1cc(C=C2C(=O)[N-]C(=S)N(c3cccc(C)c3C)C2=O)c(C)n1-c1ccncc1 ZINC000033334428 557118716 /nfs/dbraw/zinc/11/87/16/557118716.db2.gz MATWTPZQKPKOEF-MOSHPQCFSA-N -1 3 430.533 4.778 50 10 IJCAHM CCc1cc2c(=O)c(-c3nc4ccccc4n3C)c(C)oc2c(CN2CCCCC2)c1[O-] ZINC000001099034 562920499 /nfs/dbraw/zinc/92/04/99/562920499.db2.gz LSWPGBQTBQUIMB-UHFFFAOYSA-N -1 3 431.536 4.909 50 10 IJCAHM CN1CCN([C@@H](c2ccc(Br)cc2)c2cc(Cl)c3cccnc3c2[O-])CC1 ZINC000001463081 562922020 /nfs/dbraw/zinc/92/20/20/562922020.db2.gz NPFPTWPOQPRCIZ-FQEVSTJZSA-N -1 3 446.776 4.693 50 10 IJCAHM CN1CCN([C@H](c2ccc(Br)cc2)c2cc(Cl)c3cccnc3c2[O-])CC1 ZINC000001463082 562922033 /nfs/dbraw/zinc/92/20/33/562922033.db2.gz NPFPTWPOQPRCIZ-HXUWFJFHSA-N -1 3 446.776 4.693 50 10 IJCAHM CCc1cccc(CC)c1NC(=O)c1c(C)oc2ccc([O-])c(CN3CCN(C)CC3)c21 ZINC000019794023 563023093 /nfs/dbraw/zinc/02/30/93/563023093.db2.gz PFRAMLWWDAUINJ-UHFFFAOYSA-N -1 3 435.568 4.571 50 10 IJCAHM COc1cc2c(cc1OC)CN(Cc1c3c(C(=O)c4ccco4)coc3ccc1[O-])CC2 ZINC000253407248 569265486 /nfs/dbraw/zinc/26/54/86/569265486.db2.gz JRFIKCCFQAPGKP-UHFFFAOYSA-N -1 3 433.460 4.538 50 10 biogenic IJCAHM COc1cc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccccc4[O-])=NN32)cc(OC)c1OC ZINC000020070630 569333417 /nfs/dbraw/zinc/33/34/17/569333417.db2.gz UGYATWFQJGRTEH-UQBPGWFLSA-N -1 3 432.476 4.660 50 10 IJCAHM Cc1[n-]n(-c2ccc(C)cc2C)c(=O)c1C=Nc1ccc(I)cc1 ZINC000095471551 569372003 /nfs/dbraw/zinc/37/20/03/569372003.db2.gz ZHJOVFQZIBXZID-BOPFTXTBSA-N -1 3 431.277 4.627 50 10 IJCAHM COc1ccccc1C(=O)[N-]N1C(=O)S/C(=C/c2ccc(Br)cc2)C1=S ZINC000008765874 569474814 /nfs/dbraw/zinc/47/48/14/569474814.db2.gz KIAUKQCFOJCAPG-XNTDXEJSSA-N -1 3 449.351 4.640 50 10 IJCAHM CCOC(=O)N1CCC2(CC1)Oc1ccc(Cl)cc1[C@H]1CC(c3ccccc3[O-])=NN12 ZINC000009420603 569532661 /nfs/dbraw/zinc/53/26/61/569532661.db2.gz GDZLYQBTCCCNGF-LJQANCHMSA-N -1 3 441.915 4.538 50 10 IJCAHM CCc1cc2c(=O)c(-c3nncn3-c3ccccc3)coc2c(CN2CCC(C)CC2)c1[O-] ZINC000010037805 569577508 /nfs/dbraw/zinc/57/75/08/569577508.db2.gz BMJZDVSMESNPCE-UHFFFAOYSA-N -1 3 444.535 4.541 50 10 IJCAHM CCOC(=O)c1[n-]c2ccc(Cl)cc2c1/N=N/N1CCN(c2ccc(F)cc2)CC1 ZINC000002259763 132250428 /nfs/dbraw/zinc/25/04/28/132250428.db2.gz IZGSEQMQYBHPDI-OCEACIFDSA-N -1 3 429.883 4.958 50 10 IJCAHM COc1ccc(CNCc2c([O-])ccc3c(C)c(Cc4ccccc4)c(=O)oc32)cc1OC ZINC000013628806 556538255 /nfs/dbraw/zinc/53/82/55/556538255.db2.gz HQNNDJVNSWHHSU-UHFFFAOYSA-N -1 3 445.515 4.705 50 10 IJCAHM COc1cccc(C(=O)N[C@@H](c2ccc([N+](=O)[O-])cc2)c2c([O-])ccc3ccccc32)c1 ZINC000001169210 562920738 /nfs/dbraw/zinc/92/07/38/562920738.db2.gz MPALDTBORCFTCJ-DEOSSOPVSA-N -1 3 428.444 4.982 50 10 IJCAHM CN(Cc1ccccc1)Cc1c([O-])ccc2c(-c3cc4ccccc4oc3=O)cc(=O)oc21 ZINC000002128168 569184136 /nfs/dbraw/zinc/18/41/36/569184136.db2.gz HFPBCXJKGUXPJC-UHFFFAOYSA-N -1 3 439.467 4.904 50 10 biogenic IJCAHM CCOC(=O)N1CCC2(CC1)N=C(c1ccc(Cl)cc1)C[C@@H](c1ccccc1[O-])N2 ZINC000080324894 569362252 /nfs/dbraw/zinc/36/22/52/569362252.db2.gz MBRSEZSMLZBXCR-FQEVSTJZSA-N -1 3 427.932 4.518 50 10 IJCAHM O=C(COc1ccccc1[N+](=O)[O-])N[C@@H](c1ccccc1)c1c([O-])ccc2ccccc21 ZINC000000942625 555587328 /nfs/dbraw/zinc/58/73/28/555587328.db2.gz KRSLSKISTKSWFC-VWLOTQADSA-N -1 3 428.444 4.738 50 10 IJCAHM CC(=O)N1CCC2(CC1)N=C(c1ccc(Cl)cc1)C[C@H](c1cc(Cl)ccc1[O-])N2 ZINC000065297979 569131900 /nfs/dbraw/zinc/13/19/00/569131900.db2.gz YYNSZORPDVVHJI-HXUWFJFHSA-N -1 3 432.351 4.561 50 10 biogenic IJCAHM Cc1nc(-c2csc(S(=O)(=O)[N-]Cc3ccc(N4CCCCC4)cc3)c2)sc1C ZINC000033297694 557073247 /nfs/dbraw/zinc/07/32/47/557073247.db2.gz RFLIKUJVLYZPTE-UHFFFAOYSA-N -1 3 447.651 4.957 50 10 IJCAHM CCOc1ccc(C2=N[C@@H](c3ccc(C(=O)OC)cc3)N[C@@H](c3ccccc3[O-])C2)cc1 ZINC000053363482 568866590 /nfs/dbraw/zinc/86/65/90/568866590.db2.gz MEVLCJFKESGBDB-ILBGXUMGSA-N -1 3 430.504 4.800 50 10 IJCAHM O=C(CCCCCN1C(=O)/C(=C\c2ccccc2)SC1=S)Nc1ccccc1[O-] ZINC000001908792 568919508 /nfs/dbraw/zinc/91/95/08/568919508.db2.gz HGMULGARZZDBOD-XDJHFCHBSA-N -1 3 426.563 4.793 50 10 IJCAHM COc1ccc([C@H]2Oc3c(OC)cccc3[C@H]3CC(c4ccccc4[O-])=NN32)cc1OC ZINC000020070976 569333601 /nfs/dbraw/zinc/33/36/01/569333601.db2.gz GGCLGPNZMJWWRI-KBMIEXCESA-N -1 3 432.476 4.660 50 10 IJCAHM COc1ccc(S(=O)(=O)[N-]c2ccc(O)c(Sc3nc4ccccc4s3)c2)cc1 ZINC000002184830 555754926 /nfs/dbraw/zinc/75/49/26/555754926.db2.gz KKPFLMOBHROYCH-UHFFFAOYSA-N -1 3 444.559 4.963 50 10 IJCAHM COc1cccc([O-])c1CN1CCCC[C@@H]1C(=O)Nc1ccc(Oc2ccccc2)nc1 ZINC000023580656 557099436 /nfs/dbraw/zinc/09/94/36/557099436.db2.gz QCTZALXUMBFNQX-OAQYLSRUSA-N -1 3 433.508 4.581 50 10 IJCAHM COc1ccc([C@@H](NC(=O)COc2ccccc2)c2cc(Cl)c3cccnc3c2[O-])cc1 ZINC000001169970 562920804 /nfs/dbraw/zinc/92/08/04/562920804.db2.gz BPJFUFKLLCAQMG-HSZRJFAPSA-N -1 3 448.906 4.887 50 10 biogenic IJCAHM CC(=O)N1CCC2(CC1)N=C(c1ccc(C)cc1C)C[C@H](c1cc(Cl)ccc1[O-])N2 ZINC000065298054 569131819 /nfs/dbraw/zinc/13/18/19/569131819.db2.gz ABHUYOSTQLKWMM-JOCHJYFZSA-N -1 3 425.960 4.525 50 10 biogenic IJCAHM [O-]c1c([C@H](c2ccccn2)N2CCN(Cc3ccccc3)CC2)cc(Cl)c2cccnc12 ZINC000020192786 569355744 /nfs/dbraw/zinc/35/57/44/569355744.db2.gz CLHNGODIZDLPGJ-RUZDIDTESA-N -1 3 444.966 4.896 50 10 IJCAHM COc1cc(/C=C2\SC(=S)N(c3cccc(F)c3)C2=O)cc(Br)c1[O-] ZINC000016194988 556589824 /nfs/dbraw/zinc/58/98/24/556589824.db2.gz DHRLIFVOLKRCEF-AUWJEWJLSA-N -1 3 440.315 4.708 50 10 IJCAHM CCOc1ccc(C2=N[C@H](c3ccc(C(=O)OC)cc3)N[C@@H](c3ccccc3[O-])C2)cc1 ZINC000053363486 568866603 /nfs/dbraw/zinc/86/66/03/568866603.db2.gz MEVLCJFKESGBDB-NOZRDPDXSA-N -1 3 430.504 4.800 50 10 IJCAHM COc1cc([C@H]2Oc3ccccc3[C@H]3CC(c4ccccc4[O-])=NN32)cc(OC)c1OC ZINC000020070634 569333453 /nfs/dbraw/zinc/33/34/53/569333453.db2.gz UGYATWFQJGRTEH-KBMIEXCESA-N -1 3 432.476 4.660 50 10 IJCAHM CCOc1cc(/C=C2\SC([N-]C(C)=O)=NC2=O)ccc1OCc1cccc2ccccc21 ZINC000009969878 569576135 /nfs/dbraw/zinc/57/61/35/569576135.db2.gz HZGRMVFEDYVJLT-UCQKPKSFSA-N -1 3 446.528 4.924 50 10 IJCAHM Cc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3cc(Cl)ccc3[O-])C2=O)cc1 ZINC000013799177 556309720 /nfs/dbraw/zinc/30/97/20/556309720.db2.gz XMJBBPPNNMAAPA-WQRHYEAKSA-N -1 3 446.981 4.974 50 10 IJCAHM CCOc1cc(/C=C2\SC([N-]C(C)=O)=NC2=O)cc(Cl)c1OCc1ccc(C)cc1 ZINC000013941862 556339002 /nfs/dbraw/zinc/33/90/02/556339002.db2.gz KRPRMXMMTKUTDS-ODLFYWEKSA-N -1 3 444.940 4.733 50 10 IJCAHM Cc1cccc(-c2nc3ccccc3c(=O)n2NCc2cc(Br)ccc2[O-])c1 ZINC000027532263 569266549 /nfs/dbraw/zinc/26/65/49/569266549.db2.gz KEXWQVJZRBSKGB-UHFFFAOYSA-N -1 3 436.309 4.584 50 10 IJCAHM CC(=O)N1CCC2(CC1)Oc1ccc(Cl)cc1[C@@H]1CC(c3cc(Cl)ccc3[O-])=NN12 ZINC000010214113 569579096 /nfs/dbraw/zinc/57/90/96/569579096.db2.gz KAQWUMLTSKRJFH-IBGZPJMESA-N -1 3 446.334 4.581 50 10 IJCAHM COC(=O)c1c(C)sc(C(c2sc(C)c(C(=O)OC)c2O)c2cccc(C)c2)c1[O-] ZINC000012462747 521758717 /nfs/dbraw/zinc/75/87/17/521758717.db2.gz HQBVWQIQVXGGLD-UHFFFAOYSA-N -1 3 446.546 4.899 50 10 IJCAHM COc1ccc([C@H](Nc2cc(C)ccn2)c2ccc3cccnc3c2[O-])c(OC)c1OC ZINC000008723392 556203996 /nfs/dbraw/zinc/20/39/96/556203996.db2.gz LMNXSQSIQZSREJ-JOCHJYFZSA-N -1 3 431.492 4.871 50 10 IJCAHM Cc1[n-]n(-c2ccc(Br)cc2)c(=O)c1C=Nc1cccc(Br)c1 ZINC000013549089 556514683 /nfs/dbraw/zinc/51/46/83/556514683.db2.gz UXWZKMOASZCPLJ-YBEGLDIGSA-N -1 3 435.119 4.930 50 10 IJCAHM Cc1cc(C=C2C(=O)[N-]C(=S)N(c3ccc(C)c(C)c3)C2=O)c(C)n1-c1ccncc1 ZINC000033334425 557118583 /nfs/dbraw/zinc/11/85/83/557118583.db2.gz RHYKGLMVOCFBCM-BKUYFWCQSA-N -1 3 430.533 4.778 50 10 IJCAHM CCOC(=O)N1CCC2(CC1)N=C(c1ccccc1)C[C@@H](c1cc(Cl)ccc1[O-])N2 ZINC000065297961 569131815 /nfs/dbraw/zinc/13/18/15/569131815.db2.gz ORLYXTWNAYWBCZ-FQEVSTJZSA-N -1 3 427.932 4.518 50 10 biogenic IJCAHM COc1ccc(OC)c([C@@H]2Oc3c(OC)cccc3[C@@H]3CC(c4ccccc4[O-])=NN32)c1 ZINC000020070986 569333585 /nfs/dbraw/zinc/33/35/85/569333585.db2.gz DDQDXBMZGSZJRQ-CPJSRVTESA-N -1 3 432.476 4.660 50 10 IJCAHM [O-]c1c([C@@H](c2ccccn2)N2CCN(Cc3ccccc3)CC2)cc(Cl)c2cccnc12 ZINC000020192788 569355760 /nfs/dbraw/zinc/35/57/60/569355760.db2.gz CLHNGODIZDLPGJ-VWLOTQADSA-N -1 3 444.966 4.896 50 10 IJCAHM O=C(COc1ccccc1[N+](=O)[O-])N[C@H](c1ccccc1)c1c([O-])ccc2ccccc21 ZINC000000942626 555587395 /nfs/dbraw/zinc/58/73/95/555587395.db2.gz KRSLSKISTKSWFC-RUZDIDTESA-N -1 3 428.444 4.738 50 10 IJCAHM O=C(CCN1C(=O)/C(=C\C=C\c2ccccc2)SC1=S)Nc1cc(Cl)ccc1[O-] ZINC000016156534 556586117 /nfs/dbraw/zinc/58/61/17/556586117.db2.gz GSRODGXDOBECJW-FLGOTCTISA-N -1 3 444.965 4.832 50 10 IJCAHM CCc1cc2c(=O)c(-c3nc4ccccc4n3C)coc2c(CN2CCCC[C@@H]2C)c1[O-] ZINC000008816927 562964397 /nfs/dbraw/zinc/96/43/97/562964397.db2.gz AXUDSCZCBZMENI-INIZCTEOSA-N -1 3 431.536 4.989 50 10 biogenic IJCAHM CCc1cc2c(=O)c(-c3nc4ccccc4n3C)coc2c(CN2CCC[C@H](C)C2)c1[O-] ZINC000008837219 562965172 /nfs/dbraw/zinc/96/51/72/562965172.db2.gz IHHOBUNKQLLIIG-INIZCTEOSA-N -1 3 431.536 4.847 50 10 biogenic IJCAHM COc1cccc([C@@H]2Oc3c(OC)cccc3[C@H]3CC(c4ccccc4[O-])=NN32)c1OC ZINC000020071005 569333571 /nfs/dbraw/zinc/33/35/71/569333571.db2.gz JSIGOVKZTJBCPB-CLOONOSVSA-N -1 3 432.476 4.660 50 10 IJCAHM COc1ccc(-c2c(=O)c3ccc([O-])c(CN4CCCC4)c3oc2C(F)(F)F)cc1OC ZINC000000706868 555544962 /nfs/dbraw/zinc/54/49/62/555544962.db2.gz DTAFBYSMFUZQKM-UHFFFAOYSA-N -1 3 449.425 4.797 50 10 biogenic IJCAHM O=C(CN1C(=O)/C(=C\c2ccccc2Cl)SC1=S)Nc1cc(Cl)ccc1[O-] ZINC000001186188 555674317 /nfs/dbraw/zinc/67/43/17/555674317.db2.gz JMCGWYTVASJIND-VIZOYTHASA-N -1 3 439.345 4.539 50 10 IJCAHM C[C@@H]1CCc2c(sc3c2C(=O)N[C@H](c2cc(I)ccc2[O-])N3)C1 ZINC000016193298 556589251 /nfs/dbraw/zinc/58/92/51/556589251.db2.gz DQWDDBJOPSWDKP-GLEZIHRCSA-N -1 3 440.306 4.612 50 10 IJCAHM Cc1[n-]n(-c2ccc(Br)cc2)c(=O)c1C=Nc1ccc(Br)cc1 ZINC000101114290 557256522 /nfs/dbraw/zinc/25/65/22/557256522.db2.gz YVRIPMLUQIMGOE-MHWRWJLKSA-N -1 3 435.119 4.930 50 10 IJCAHM CCc1cc2c(=O)c(-c3nc4ccccc4n3C)coc2c(CN2CCC[C@@H](C)C2)c1[O-] ZINC000008837220 562965140 /nfs/dbraw/zinc/96/51/40/562965140.db2.gz IHHOBUNKQLLIIG-MRXNPFEDSA-N -1 3 431.536 4.847 50 10 biogenic IJCAHM CCOC(=O)N1CCC2(CC1)N=C(c1ccc(F)cc1)C[C@@H](c1cc(Cl)ccc1[O-])N2 ZINC000065297989 569131851 /nfs/dbraw/zinc/13/18/51/569131851.db2.gz IARJTKLFUICYOX-FQEVSTJZSA-N -1 3 445.922 4.657 50 10 biogenic IJCAHM COc1cc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccccc4[O-])=NN32)cc(OC)c1OC ZINC000020070632 569333341 /nfs/dbraw/zinc/33/33/41/569333341.db2.gz UGYATWFQJGRTEH-CLOONOSVSA-N -1 3 432.476 4.660 50 10 IJCAHM COc1ccc([C@H]2Oc3c(OC)cccc3[C@H]3CC(c4ccccc4[O-])=NN32)c(OC)c1 ZINC000020071020 569333539 /nfs/dbraw/zinc/33/35/39/569333539.db2.gz ZFCBJIGQOCQXBZ-CJFMBICVSA-N -1 3 432.476 4.660 50 10 IJCAHM CCOC(=O)N1CCC2(CC1)N=C(c1ccc(Cl)cc1)C[C@H](c1ccccc1[O-])N2 ZINC000080324896 569362285 /nfs/dbraw/zinc/36/22/85/569362285.db2.gz MBRSEZSMLZBXCR-HXUWFJFHSA-N -1 3 427.932 4.518 50 10 IJCAHM CN1CCN([C@@H](c2ccc(C(F)(F)F)cc2)c2cc(Cl)c3cccnc3c2[O-])CC1 ZINC000022864836 523917929 /nfs/dbraw/zinc/91/79/29/523917929.db2.gz MGSCFBGRMIORPJ-FQEVSTJZSA-N -1 3 435.877 4.949 50 10 IJCAHM COc1cc(/C=C2\SC([N-]C(C)=O)=NC2=O)ccc1OCc1cccc2ccccc21 ZINC000001125986 555640774 /nfs/dbraw/zinc/64/07/74/555640774.db2.gz WHAHOCZQRKDPAR-XKZIYDEJSA-N -1 3 432.501 4.534 50 10 IJCAHM COc1ccc(C(=O)N[C@H](c2cccc([N+](=O)[O-])c2)c2c([O-])ccc3ccccc32)cc1 ZINC000002978811 555871057 /nfs/dbraw/zinc/87/10/57/555871057.db2.gz MPODPTVQPUEVBE-XMMPIXPASA-N -1 3 428.444 4.982 50 10 IJCAHM Cc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3cc(Cl)ccc3[O-])C2=O)cc1 ZINC000013801640 556310500 /nfs/dbraw/zinc/31/05/00/556310500.db2.gz KYJNZPJCXIFMCS-YVLHZVERSA-N -1 3 432.954 4.584 50 10 IJCAHM C[C@H]1CCc2c(sc3c2C(=O)N[C@H](c2cc(I)ccc2[O-])N3)C1 ZINC000016193301 556589363 /nfs/dbraw/zinc/58/93/63/556589363.db2.gz DQWDDBJOPSWDKP-AYVTZFPOSA-N -1 3 440.306 4.612 50 10 IJCAHM COc1ccc([C@H]2CC(c3ccccc3[O-])=NN2C(=O)/C=C/c2ccccc2)cc1OC ZINC000001235315 568762292 /nfs/dbraw/zinc/76/22/92/568762292.db2.gz XXGIBAITAVWFPK-OWSFEGEDSA-N -1 3 428.488 4.801 50 10 IJCAHM COc1ccc(C2=NN(C(=O)c3ccc(C)cc3)[C@@H](c3ccc(OC)c(OC)c3)C2)c([O-])c1 ZINC000001272953 568775774 /nfs/dbraw/zinc/77/57/74/568775774.db2.gz SBVPEQYRVRRQJV-JOCHJYFZSA-N -1 3 446.503 4.718 50 10 IJCAHM COc1cc(/C=C2\SC(=S)N(C3CCCCC3)C2=O)cc(Br)c1[O-] ZINC000016194983 568872507 /nfs/dbraw/zinc/87/25/07/568872507.db2.gz BQNSIIWSAGDWIQ-ZROIWOOFSA-N -1 3 428.373 4.697 50 10 IJCAHM COc1cccc([O-])c1CN1CCCC[C@H]1C(=O)Nc1ccc(Oc2ccccc2)nc1 ZINC000023580658 557099506 /nfs/dbraw/zinc/09/95/06/557099506.db2.gz QCTZALXUMBFNQX-NRFANRHFSA-N -1 3 433.508 4.581 50 10 IJCAHM COC(=O)c1cc2ccccc2c(CN(C)Cc2nc3ccccc3n2C(F)F)c1[O-] ZINC000027536275 557264472 /nfs/dbraw/zinc/26/44/72/557264472.db2.gz FMZIFIMUGDJZDQ-UHFFFAOYSA-N -1 3 425.435 4.709 50 10 IJCAHM COc1ccc([C@@H]2Oc3c(OC)cccc3[C@@H]3CC(c4ccccc4[O-])=NN32)c(OC)c1 ZINC000020071011 569333509 /nfs/dbraw/zinc/33/35/09/569333509.db2.gz ZFCBJIGQOCQXBZ-CPJSRVTESA-N -1 3 432.476 4.660 50 10 IJCAHM CCCCOCc1cc(CN2CCN(c3ccccc3OC)CC2)c([O-])c2ncccc12 ZINC000009409336 132315927 /nfs/dbraw/zinc/31/59/27/132315927.db2.gz FRIMSIMTGSLLKS-UHFFFAOYSA-N -1 3 435.568 4.588 50 10 IJCAHM COc1ccc(N2C(=O)c3ccccc3N[C@H]2c2cc(Br)ccc2[O-])cc1 ZINC000002223037 536665787 /nfs/dbraw/zinc/66/57/87/536665787.db2.gz DJDDZGKWOFDIBY-HXUWFJFHSA-N -1 3 425.282 4.934 50 10 IJCAHM O=C(NN1C(=O)S/C(=C\c2ccc(Cl)cc2Cl)C1=S)c1ccccc1[O-] ZINC000001210291 555681856 /nfs/dbraw/zinc/68/18/56/555681856.db2.gz PBAYWIFVQBZAFS-AUWJEWJLSA-N -1 3 425.318 4.881 50 10 IJCAHM COc1cc(/C=C2/SC(=S)N(c3ccccc3C)C2=O)cc(Br)c1[O-] ZINC000009232380 556261684 /nfs/dbraw/zinc/26/16/84/556261684.db2.gz IHQIASNNSLPAOU-OQLLNIDSSA-N -1 3 436.352 4.878 50 10 IJCAHM COc1cc(/C=C2\SC(=S)N(Cc3ccccc3)C2=O)cc(Br)c1[O-] ZINC000016194985 556589866 /nfs/dbraw/zinc/58/98/66/556589866.db2.gz KZMXZLLPDVNSFW-DHDCSXOGSA-N -1 3 436.352 4.565 50 10 IJCAHM COc1cc([C@H](Nc2cc(C)ccn2)c2ccc3cccnc3c2[O-])cc(OC)c1OC ZINC000018190456 556686153 /nfs/dbraw/zinc/68/61/53/556686153.db2.gz GLZASMPNEJWGLZ-QFIPXVFZSA-N -1 3 431.492 4.871 50 10 IJCAHM CCCC[NH+](CCCC)Cc1c(=O)n(C(=O)c2ccc(C)cc2)[n-]c1-c1ccccc1[O-] ZINC000100721696 557271188 /nfs/dbraw/zinc/27/11/88/557271188.db2.gz KVBFMUCZUOFVSM-JOCHJYFZSA-N -1 3 435.568 4.606 50 10 IJCAHM CCc1c(C)c2ccc([O-])c(CN3CCN(c4cc(Cl)ccc4C)CC3)c2oc1=O ZINC000058104624 563143426 /nfs/dbraw/zinc/14/34/26/563143426.db2.gz JFVRPPLYXUDBJP-UHFFFAOYSA-N -1 3 426.944 4.653 50 10 IJCAHM CC1(C)CCCN(Cc2c([O-])ccc3c2oc(N)c(-c2nc4ccccc4s2)c3=O)C1 ZINC000001246578 568774919 /nfs/dbraw/zinc/77/49/19/568774919.db2.gz QCJMYFCZFFUWDZ-UHFFFAOYSA-N -1 3 435.549 4.980 50 10 IJCAHM CCN1CCN(Cc2c3c(ccc2[O-])oc(C)c3C(=O)Nc2ccc(C(C)C)cc2)CC1 ZINC000019794027 569329382 /nfs/dbraw/zinc/32/93/82/569329382.db2.gz XYVSNMDDKQBYRV-UHFFFAOYSA-N -1 3 435.568 4.960 50 10 IJCAHM COc1ccc(OC)c(-c2cc3ccc([O-])c(CN(C)Cc4ccccc4)c3oc2=O)c1 ZINC000008790245 569476042 /nfs/dbraw/zinc/47/60/42/569476042.db2.gz BWESZLFRZWTKRU-UHFFFAOYSA-N -1 3 431.488 4.815 50 10 biogenic IJCAHM CC(=O)[N-]C1=NC(=O)/C(=C\c2cc(Cl)c(OCc3ccccc3F)c(Cl)c2)S1 ZINC000009762503 569566492 /nfs/dbraw/zinc/56/64/92/569566492.db2.gz SJCCEHMDKDHBTC-LZYBPNLTSA-N -1 3 439.295 4.818 50 10 IJCAHM CCOc1cc(/C=C2\SC(=S)N(c3ccccc3)C2=O)cc(Br)c1[O-] ZINC000015684734 520635463 /nfs/dbraw/zinc/63/54/63/520635463.db2.gz DEULKUSFNRNTGK-GDNBJRDFSA-N -1 3 436.352 4.959 50 10 IJCAHM COc1ccc([C@@H](Nc2cc(C)ccn2)c2ccc3cccnc3c2[O-])c(OC)c1OC ZINC000008723391 556204007 /nfs/dbraw/zinc/20/40/07/556204007.db2.gz LMNXSQSIQZSREJ-QFIPXVFZSA-N -1 3 431.492 4.871 50 10 IJCAHM COC(=O)c1ccc(CNC(=O)N[C@@H](c2ccccc2)c2c([O-])ccc3ccccc32)cc1 ZINC000032801846 556365141 /nfs/dbraw/zinc/36/51/41/556365141.db2.gz OEFGIDCOJNAERG-VWLOTQADSA-N -1 3 440.499 4.921 50 10 IJCAHM CCc1cc2c(=O)c(-c3cnn(-c4ccccc4)c3)coc2c(CN2CCCCC2)c1[O-] ZINC000016115368 556583907 /nfs/dbraw/zinc/58/39/07/556583907.db2.gz TZOQMSJGYOOZOX-UHFFFAOYSA-N -1 3 429.520 4.900 50 10 IJCAHM Cc1[n-]n(-c2ccc(Br)cc2)c(=O)c1C=Nc1cccc(Br)c1 ZINC000101077966 557226705 /nfs/dbraw/zinc/22/67/05/557226705.db2.gz UXWZKMOASZCPLJ-MHWRWJLKSA-N -1 3 435.119 4.930 50 10 IJCAHM Cc1[n-]n(-c2ccc(Cl)cc2)c(=O)c1C=Nc1ccc(I)cc1 ZINC000100535634 557420653 /nfs/dbraw/zinc/42/06/53/557420653.db2.gz BYQNTHUNTFCGHS-MHWRWJLKSA-N -1 3 437.668 4.663 50 10 IJCAHM Cc1oc2ccc([O-])c(CN3CCOCC3)c2c1C(=O)Nc1cccc(C(F)(F)F)c1 ZINC000019794001 563023012 /nfs/dbraw/zinc/02/30/12/563023012.db2.gz WCKNHHBKOVIVMV-UHFFFAOYSA-N -1 3 434.414 4.550 50 10 IJCAHM CCOc1cc(/C=C2\SC(=S)N(Cc3ccc(OC)cc3)C2=O)cc(Cl)c1[O-] ZINC000001166026 568664506 /nfs/dbraw/zinc/66/45/06/568664506.db2.gz DPFMJGRATHCDPS-YVLHZVERSA-N -1 3 435.954 4.854 50 10 IJCAHM COc1cccc([C@H]2Oc3c(OC)cccc3[C@H]3CC(c4ccccc4[O-])=NN32)c1OC ZINC000020071008 569333591 /nfs/dbraw/zinc/33/35/91/569333591.db2.gz JSIGOVKZTJBCPB-KBMIEXCESA-N -1 3 432.476 4.660 50 10 IJCAHM COc1ccc(OC)c([C@H]2Oc3c(OC)cccc3[C@H]3CC(c4ccccc4[O-])=NN32)c1 ZINC000020070995 569333599 /nfs/dbraw/zinc/33/35/99/569333599.db2.gz DDQDXBMZGSZJRQ-CJFMBICVSA-N -1 3 432.476 4.660 50 10 IJCAHM COc1ccc([C@@H]2Oc3c(OC)cccc3[C@@H]3CC(c4ccccc4[O-])=NN32)cc1OC ZINC000020070967 569333613 /nfs/dbraw/zinc/33/36/13/569333613.db2.gz GGCLGPNZMJWWRI-DFBJGRDBSA-N -1 3 432.476 4.660 50 10 IJCAHM COc1ccc(OC)c(-c2ccc([O-])c(CN(C)Cc3nnc(-c4ccccc4)o3)c2)c1 ZINC000012159858 524792777 /nfs/dbraw/zinc/79/27/77/524792777.db2.gz HZJMFAUVUNEAMY-UHFFFAOYSA-N -1 3 431.492 4.758 50 10 IJCAHM COC(=O)c1ccc(CNC(=O)N[C@H](c2ccccc2)c2c([O-])ccc3ccccc32)cc1 ZINC000032801848 556365083 /nfs/dbraw/zinc/36/50/83/556365083.db2.gz OEFGIDCOJNAERG-RUZDIDTESA-N -1 3 440.499 4.921 50 10 IJCAHM Cc1[n-]n(-c2ccc(C)c(C)c2)c(=O)c1C=Nc1ccc(I)cc1 ZINC000015134085 556505907 /nfs/dbraw/zinc/50/59/07/556505907.db2.gz OZZLBMZYWILDDJ-WOJGMQOQSA-N -1 3 431.277 4.627 50 10 IJCAHM CCc1csc(-c2ccc(S(=O)(=O)[N-]Cc3ccc(N4CCCCC4)cc3)s2)n1 ZINC000064769422 568953131 /nfs/dbraw/zinc/95/31/31/568953131.db2.gz KVOFQNCPLQLKAR-UHFFFAOYSA-N -1 3 447.651 4.903 50 10 IJCAHM COc1ccc([C@H]2Oc3c(OC)cccc3[C@@H]3CC(c4ccccc4[O-])=NN32)cc1OC ZINC000020070970 569333496 /nfs/dbraw/zinc/33/34/96/569333496.db2.gz GGCLGPNZMJWWRI-UQBPGWFLSA-N -1 3 432.476 4.660 50 10 IJCAHM O=C1c2ccccc2C(=O)c2c1cccc2S(=O)(=O)[N-]c1cc(Cl)ccc1Cl ZINC000008735686 556204666 /nfs/dbraw/zinc/20/46/66/556204666.db2.gz PZAHJSQHHJBEEV-UHFFFAOYSA-N -1 3 432.284 4.570 50 10 IJCAHM COc1cc([C@@H](Nc2cccc(C)n2)c2ccc3ccc(C)nc3c2[O-])cc(OC)c1O ZINC000015015904 556485112 /nfs/dbraw/zinc/48/51/12/556485112.db2.gz RFFQILXMLUCQQM-JOCHJYFZSA-N -1 3 431.492 4.877 50 10 IJCAHM CCOc1cc(Cl)c(Cl)c([C@H]2Nc3sc4c(c3C(=O)N2)CCN(CC)C4)c1[O-] ZINC000015947408 556568309 /nfs/dbraw/zinc/56/83/09/556568309.db2.gz FHXYMAIAZMBWHY-QGZVFWFLSA-N -1 3 442.368 4.966 50 10 IJCAHM COc1ccc(N(C)Cc2nc(=O)c3c([n-]2)sc(C)c3-c2ccc(C)cc2)cc1OC ZINC000058179486 556770032 /nfs/dbraw/zinc/77/00/32/556770032.db2.gz JMYRESIPPHEMTJ-UHFFFAOYSA-N -1 3 435.549 4.922 50 10 IJCAHM COc1ccc(Oc2c(=O)c3ccc([O-])c(CN4CCCC4)c3oc2C(F)(F)F)cc1 ZINC000019789776 556914624 /nfs/dbraw/zinc/91/46/24/556914624.db2.gz OFEGDFLQKILYSR-UHFFFAOYSA-N -1 3 435.398 4.914 50 10 biogenic IJCAHM CCCC[NH+](CCCC)Cc1c(=O)n(C(=O)c2ccc(C)cc2)[n-]c1-c1ccccc1[O-] ZINC000019863905 556934221 /nfs/dbraw/zinc/93/42/21/556934221.db2.gz KVBFMUCZUOFVSM-QFIPXVFZSA-N -1 3 435.568 4.606 50 10 IJCAHM Cc1cccc(C)c1NC(=O)CN1CCN(Cc2cc(Cl)c3ccccc3c2[O-])CC1 ZINC000022928788 557049003 /nfs/dbraw/zinc/04/90/03/557049003.db2.gz RABMXEIBYNCXGA-UHFFFAOYSA-N -1 3 437.971 4.572 50 10 IJCAHM O=C([N-]N1C(=O)/C(=C/c2c3ccccc3cc3ccccc32)SC1=S)c1ccncc1 ZINC000001797069 568908180 /nfs/dbraw/zinc/90/81/80/568908180.db2.gz VVDWGTYOIOWHRA-STZFKDTASA-N -1 3 441.537 4.934 50 10 IJCAHM CCc1csc(-c2csc(S(=O)(=O)[N-]Cc3ccc(N4CCCCC4)cc3)c2)n1 ZINC000065116833 569107522 /nfs/dbraw/zinc/10/75/22/569107522.db2.gz MITPPUMUNVIPRB-UHFFFAOYSA-N -1 3 447.651 4.903 50 10 IJCAHM CC(=O)N1CCC2(CC1)N=C(c1ccc(C)cc1C)C[C@@H](c1cc(Cl)ccc1[O-])N2 ZINC000065298053 569131793 /nfs/dbraw/zinc/13/17/93/569131793.db2.gz ABHUYOSTQLKWMM-QFIPXVFZSA-N -1 3 425.960 4.525 50 10 biogenic IJCAHM COC(=O)CC1CCN(Cc2c3c(C(=O)c4ccc(Cl)cc4)coc3ccc2[O-])CC1 ZINC000252511098 569288200 /nfs/dbraw/zinc/28/82/00/569288200.db2.gz ZTTCJOHEOZRYSK-UHFFFAOYSA-N -1 3 441.911 4.798 50 10 IJCAHM CCOC(=O)N1CCC2(CC1)Oc1ccccc1[C@@H]1CC(c3cc(Cl)ccc3[O-])=NN12 ZINC000010214111 569579086 /nfs/dbraw/zinc/57/90/86/569579086.db2.gz WEQIJDFTHFENDK-IBGZPJMESA-N -1 3 441.915 4.538 50 10 IJCAHM COc1ccc([C@H](NC(=O)CCc2ccccc2)c2ccc3cccnc3c2[O-])cc1OC ZINC000000801022 555558939 /nfs/dbraw/zinc/55/89/39/555558939.db2.gz ZAAFQAWOULZVHU-VWLOTQADSA-N -1 3 442.515 4.796 50 10 IJCAHM COc1cc(/C=C2\SC(=S)N(c3ccccc3F)C2=O)cc(Br)c1[O-] ZINC000028963862 556465305 /nfs/dbraw/zinc/46/53/05/556465305.db2.gz LFMVKIQAIACRBO-ZSOIEALJSA-N -1 3 440.315 4.708 50 10 IJCAHM COc1ccc([C@H](NC(=O)COc2ccccc2)c2cc(Cl)c3cccnc3c2[O-])cc1 ZINC000001169969 562920748 /nfs/dbraw/zinc/92/07/48/562920748.db2.gz BPJFUFKLLCAQMG-QHCPKHFHSA-N -1 3 448.906 4.887 50 10 biogenic IJCAHM COc1cccc(C(=O)N[C@H](c2ccc([N+](=O)[O-])cc2)c2c([O-])ccc3ccccc32)c1 ZINC000001169211 562920776 /nfs/dbraw/zinc/92/07/76/562920776.db2.gz MPALDTBORCFTCJ-XMMPIXPASA-N -1 3 428.444 4.982 50 10 IJCAHM O=C(CCc1ccccc1)N[C@@H](c1ccc2c(c1)OCO2)c1ccc2cccnc2c1[O-] ZINC000001125999 568661326 /nfs/dbraw/zinc/66/13/26/568661326.db2.gz BHZGOKGIULSJAS-DEOSSOPVSA-N -1 3 426.472 4.508 50 10 IJCAHM O=C(CCCCCN1C(=O)/C(=C/c2ccccc2)SC1=S)Nc1ccccc1[O-] ZINC000001908796 568919663 /nfs/dbraw/zinc/91/96/63/568919663.db2.gz HGMULGARZZDBOD-CYVLTUHYSA-N -1 3 426.563 4.793 50 10 IJCAHM COc1ccc(C(=O)c2coc3ccc([O-])c(CN4CCc5ccccc5C4)c23)cc1OC ZINC000218074456 569456165 /nfs/dbraw/zinc/45/61/65/569456165.db2.gz UADQLMGWPXCDJX-UHFFFAOYSA-N -1 3 443.499 4.945 50 10 biogenic IJCAHM CCOCc1cc(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)c([O-])c2ncccc12 ZINC000008611853 132288448 /nfs/dbraw/zinc/28/84/48/132288448.db2.gz KNEUIQKLGWBCKQ-UHFFFAOYSA-N -1 3 445.485 4.818 50 10 IJCAHM CCc1cc2c(C)cc(=O)oc2c(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)c1[O-] ZINC000013098025 132344564 /nfs/dbraw/zinc/34/45/64/132344564.db2.gz BUUGLTBENGMOQL-UHFFFAOYSA-N -1 3 446.469 4.710 50 10 IJCAHM Cc1ccc(/C=C2/SC(=S)N(CCCC(=O)Nc3cc(Cl)ccc3[O-])C2=O)cc1 ZINC000001182728 555672477 /nfs/dbraw/zinc/67/24/77/555672477.db2.gz XMJBBPPNNMAAPA-WOJGMQOQSA-N -1 3 446.981 4.974 50 10 IJCAHM O=C(COc1ccccc1)N[C@H](c1cccc([N+](=O)[O-])c1)c1c([O-])ccc2ccccc21 ZINC000002981954 555872503 /nfs/dbraw/zinc/87/25/03/555872503.db2.gz RZZOQYINOUFZEI-RUZDIDTESA-N -1 3 428.444 4.738 50 10 IJCAHM O=C(CCCCCN1C(=O)/C(=C\c2cccs2)SC1=S)Nc1ccccc1[O-] ZINC000032694314 556546612 /nfs/dbraw/zinc/54/66/12/556546612.db2.gz KQPRVMIZTHHGIG-GHRIWEEISA-N -1 3 432.592 4.854 50 10 IJCAHM [O-]c1ccc(Br)cc1CNc1ncc(Br)cc1Br ZINC000020332384 557008539 /nfs/dbraw/zinc/00/85/39/557008539.db2.gz ZZALMMOOURFTGX-UHFFFAOYSA-N -1 3 436.929 4.687 50 10 IJCAHM