smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#Cc1ccc(Cn2cncc2C[N@H+]2CCCN(C(=O)c3ccc4ccccc4c3)CC2)cc1 ZINC000066122935 563159259 /nfs/dbraw/zinc/15/92/59/563159259.db2.gz BHMMHNAJIVGFOS-UHFFFAOYSA-N 1 2 449.558 4.304 1 30 IIEFLO N#Cc1ccc(Cn2cncc2C[N@@H+]2CCCN(C(=O)c3ccc4ccccc4c3)CC2)cc1 ZINC000066122935 563159260 /nfs/dbraw/zinc/15/92/60/563159260.db2.gz BHMMHNAJIVGFOS-UHFFFAOYSA-N 1 2 449.558 4.304 1 30 IIEFLO N#Cc1ccc(Cn2c[nH+]cc2CN2CCCN(C(=O)c3ccc4ccccc4c3)CC2)cc1 ZINC000066122935 563159261 /nfs/dbraw/zinc/15/92/61/563159261.db2.gz BHMMHNAJIVGFOS-UHFFFAOYSA-N 1 2 449.558 4.304 1 30 IIEFLO C=CC[N@H+]1C[C@H]2c3[nH]c4ccc(OC)cc4c3C[C@@H]1CN2Cc1ccc(OC)cc1OC ZINC000040429615 563103265 /nfs/dbraw/zinc/10/32/65/563103265.db2.gz ZLCBBAFQSVPHMJ-KOSHJBKYSA-N 1 2 433.552 4.163 1 30 IIEFLO C=CC[N@@H+]1C[C@H]2c3[nH]c4ccc(OC)cc4c3C[C@@H]1CN2Cc1ccc(OC)cc1OC ZINC000040429615 563103267 /nfs/dbraw/zinc/10/32/67/563103267.db2.gz ZLCBBAFQSVPHMJ-KOSHJBKYSA-N 1 2 433.552 4.163 1 30 IIEFLO Cn1c[nH+]cc1[C@@H](OCc1ccc(C#N)cc1C#Cc1ccccn1)c1ccc(C#N)cc1 ZINC000013554074 562993052 /nfs/dbraw/zinc/99/30/52/562993052.db2.gz WKAGYWLHSJYLDM-MHZLTWQESA-N 1 2 429.483 4.264 1 30 IIEFLO Cn1c[nH+]cc1[C@H](OCc1ccc(C#N)cc1C#Cc1ccccn1)c1ccc(C#N)cc1 ZINC000013554075 562993081 /nfs/dbraw/zinc/99/30/81/562993081.db2.gz WKAGYWLHSJYLDM-HHHXNRCGSA-N 1 2 429.483 4.264 1 30 IIEFLO CC(C)Oc1c(O)c(C(=O)Nc2ccc(NC(N)=[NH2+])nc2)cc2cc3ccccc3cc21 ZINC000026168001 563029342 /nfs/dbraw/zinc/02/93/42/563029342.db2.gz MENLBUIMKCRBIQ-UHFFFAOYSA-N 1 2 429.480 4.038 1 30 IIEFLO N#CCNC(=O)c1ccc(NCc2c[nH+]cn2Cc2ccc(C#N)cc2)cc1-c1ccccc1 ZINC000027517584 563042513 /nfs/dbraw/zinc/04/25/13/563042513.db2.gz HWKQJFNULMENHT-UHFFFAOYSA-N 1 2 446.514 4.336 1 30 IIEFLO N#Cc1cnc2cnc(NCC[NH+]3CCOCC3)cc2c1Nc1ccc(C(F)(F)F)cc1 ZINC000028529688 563057377 /nfs/dbraw/zinc/05/73/77/563057377.db2.gz ICAYNNRAEBXXLL-UHFFFAOYSA-N 1 2 442.445 4.008 1 30 IIEFLO Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1-c1ccc(C[NH+]2CCN(C)CC2)nc1 ZINC000045245385 563126463 /nfs/dbraw/zinc/12/64/63/563126463.db2.gz RCKVYOXLMHAPMO-UHFFFAOYSA-N 1 2 437.551 4.296 1 30 IIEFLO CC1(C)c2[nH]c3cc(C#N)ccc3c2C(=O)c2cc(C3CC[NH+](C4COC4)CC3)ccc21 ZINC000082158106 563173891 /nfs/dbraw/zinc/17/38/91/563173891.db2.gz BEDCQQQSSFVMSE-UHFFFAOYSA-N 1 2 425.532 4.488 1 30 IIEFLO Cn1c[nH+]cc1[C@@H](OCc1ccc(C#N)cc1-c1ccc2c(c1)OCO2)c1ccc(C#N)nc1 ZINC000013489582 562989965 /nfs/dbraw/zinc/98/99/65/562989965.db2.gz RGMYZJYRYHPFBW-SANMLTNESA-N 1 2 449.470 4.260 1 30 IIEFLO Cn1c[nH+]cc1[C@@H](OCc1ccc(C#N)c(-c2cccc(C#N)c2)n1)c1ccc(C#N)cc1 ZINC000013489602 562990016 /nfs/dbraw/zinc/99/00/16/562990016.db2.gz UXEWFDNBGAQHTL-SANMLTNESA-N 1 2 430.471 4.403 1 30 IIEFLO Cn1c[nH+]cc1[C@H](OCc1ccc(C#N)cc1-c1ccc2c(c1)OCO2)c1ccc(C#N)nc1 ZINC000013489583 562989940 /nfs/dbraw/zinc/98/99/40/562989940.db2.gz RGMYZJYRYHPFBW-AREMUKBSSA-N 1 2 449.470 4.260 1 30 IIEFLO COc1ccc(-c2cc(C#N)ccc2COCc2c[nH+]cn2Cc2ccc(C#N)cc2)cn1 ZINC000028370984 563053855 /nfs/dbraw/zinc/05/38/55/563053855.db2.gz ATSGTJJGLIGHTK-UHFFFAOYSA-N 1 2 435.487 4.462 1 30 IIEFLO CCN=C1NC(=Cc2ccc(-n3c[nH+]c(C)c3)c(OC)c2)C(=O)N1[C@H](C)c1ccc(F)cc1 ZINC000058650452 563145995 /nfs/dbraw/zinc/14/59/95/563145995.db2.gz SDPVRVXJUYISFJ-CTPANLQCSA-N 1 2 447.514 4.238 1 30 IIEFLO Cn1c(C[NH+](Cc2ccccc2)Cc2ccccc2)nc2cc(/C=C/C(=O)NO)ccc21 ZINC000036410051 563095155 /nfs/dbraw/zinc/09/51/55/563095155.db2.gz YQXILKJGVOJFGC-FYWRMAATSA-N 1 2 426.520 4.294 1 30 IIEFLO COc1ccc(-c2cccc(NC(=O)c3ccc(C#N)cc3)c2)cc1C[NH+]1CCN(C)CC1 ZINC000045201605 563124700 /nfs/dbraw/zinc/12/47/00/563124700.db2.gz XLNDMRJADBFYDD-UHFFFAOYSA-N 1 2 440.547 4.234 1 30 IIEFLO COc1cc2c(cc1OC)[C@@H](c1ccccc1)[N@H+](CCCc1cc[nH+]c(/C=N/[O-])c1O)CC2 ZINC000095573280 563185089 /nfs/dbraw/zinc/18/50/89/563185089.db2.gz VPVGQINAOQRXHE-GLYRRZRCSA-N 1 2 447.535 4.193 1 30 IIEFLO COc1cc2c(cc1OC)[C@@H](c1ccccc1)[N@@H+](CCCc1cc[nH+]c(/C=N/[O-])c1O)CC2 ZINC000095573280 563185091 /nfs/dbraw/zinc/18/50/91/563185091.db2.gz VPVGQINAOQRXHE-GLYRRZRCSA-N 1 2 447.535 4.193 1 30 IIEFLO N#Cc1ccc(N2CC[NH+](Cc3csc(N)c3C(=O)c3ccc(Cl)cc3)CC2)cc1 ZINC000040862216 563108284 /nfs/dbraw/zinc/10/82/84/563108284.db2.gz GBEKMUYDTMZKOO-UHFFFAOYSA-N 1 2 436.968 4.409 1 30 IIEFLO Cc1ccccc1-c1cc([C@](O)(C#Cc2ccc(C#N)cc2)c2c[nH+]cn2C)ccc1C#N ZINC000013488779 562989787 /nfs/dbraw/zinc/98/97/87/562989787.db2.gz DUORQQSLNAGSSQ-MUUNZHRXSA-N 1 2 428.495 4.426 1 30 IIEFLO C[C@H]1[NH2+]Cc2cncn2Cc2ccc(C#N)c(c2)Oc2ccc3cccc(c3c2)N(C)C1=O ZINC000029484636 563081285 /nfs/dbraw/zinc/08/12/85/563081285.db2.gz SGTLQNSIWNWVHS-QGZVFWFLSA-N 1 2 437.503 4.203 1 30 IIEFLO C=C(C)C(=O)OCC[NH2+][C@@]1(c2ccccc2)c2ccccc2C(=O)N1Cc1ccccc1 ZINC000040568629 563105238 /nfs/dbraw/zinc/10/52/38/563105238.db2.gz VKYJDMACQZOGLD-HHHXNRCGSA-N 1 2 426.516 4.253 1 30 IIEFLO Cc1cc(OCc2ccc(NC(=O)[C@H]3CCCC[C@@H]3C(=O)NO)cc2)c2ccccc2[nH+]1 ZINC000040951866 563114087 /nfs/dbraw/zinc/11/40/87/563114087.db2.gz VMQGJUBJOLUGES-PMACEKPBSA-N 1 2 433.508 4.373 1 30 IIEFLO Cc1ccccc1-c1cc([C@@](O)(C#Cc2ccc(C#N)cc2)c2c[nH+]cn2C)ccc1C#N ZINC000013488778 562989770 /nfs/dbraw/zinc/98/97/70/562989770.db2.gz DUORQQSLNAGSSQ-NDEPHWFRSA-N 1 2 428.495 4.426 1 30 IIEFLO NC(=NC(=O)CC(c1ccc(Cl)cc1)c1ccc(Cl)cc1)NCCCc1c[nH]c[nH+]1 ZINC000040893470 563110157 /nfs/dbraw/zinc/11/01/57/563110157.db2.gz QVNIEBVJHOQXJI-UHFFFAOYSA-N 1 2 444.366 4.302 1 30 IIEFLO C#CCC[NH+]1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)n(-c3ccc(F)cc3)n2)CC1 ZINC000049112170 563138285 /nfs/dbraw/zinc/13/82/85/563138285.db2.gz WFNCWKQYURWSIF-UHFFFAOYSA-N 1 2 436.918 4.113 1 30 IIEFLO N#Cc1ccc(COc2ccc(-c3c(N)nc(N)[nH+]c3COCc3ccccc3)cc2)cc1 ZINC000013686043 563001193 /nfs/dbraw/zinc/00/11/93/563001193.db2.gz AQYMUQIJCIMKFH-UHFFFAOYSA-N 1 2 437.503 4.475 1 30 IIEFLO C=C(C)C(=O)OCC[NH2+][C@]1(c2ccccc2)c2ccccc2C(=O)N1Cc1ccccc1 ZINC000040568627 563105220 /nfs/dbraw/zinc/10/52/20/563105220.db2.gz VKYJDMACQZOGLD-MHZLTWQESA-N 1 2 426.516 4.253 1 30 IIEFLO Cc1[nH+]c[nH]c1CSCCN=C(NC#N)NCCC(c1ccccc1)c1ccccc1 ZINC000049014126 563135241 /nfs/dbraw/zinc/13/52/41/563135241.db2.gz PONRMGFNMBCHOU-UHFFFAOYSA-N 1 2 432.597 4.190 1 30 IIEFLO N#Cc1cnc2cnc(NCC[NH+]3CCOCC3)cc2c1Nc1ccc(Cl)c(Cl)c1 ZINC000028529723 563057387 /nfs/dbraw/zinc/05/73/87/563057387.db2.gz BNAFFKOTSISKMR-UHFFFAOYSA-N 1 2 443.338 4.296 1 30 IIEFLO N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1cccc(-c2cccc(N)[nH+]2)c1 ZINC000095580919 563187385 /nfs/dbraw/zinc/18/73/85/563187385.db2.gz NFRXNEMHHBSSFM-UHFFFAOYSA-N 1 2 449.517 4.252 1 30 IIEFLO N#Cc1cnc2ccc(NCC[NH+]3CCOCC3)cc2c1Oc1ccc(F)c(Cl)c1 ZINC000028604183 563059629 /nfs/dbraw/zinc/05/96/29/563059629.db2.gz YZVMGHDYPOFPBH-UHFFFAOYSA-N 1 2 426.879 4.435 1 30 IIEFLO COc1ccc(-c2cccc(NC(=O)c3cccc(C#N)c3)c2)cc1C[NH+]1CCN(C)CC1 ZINC000045196440 563124569 /nfs/dbraw/zinc/12/45/69/563124569.db2.gz BAKOBRCTAGSYPV-UHFFFAOYSA-N 1 2 440.547 4.234 1 30 IIEFLO C=CC[NH+]1CCN(c2c(Cl)cccc2NC(=O)c2nc(Br)cs2)CC1 ZINC000062241903 563152148 /nfs/dbraw/zinc/15/21/48/563152148.db2.gz XXNJHIJZQXGDEO-UHFFFAOYSA-N 1 2 441.782 4.119 1 30 IIEFLO COc1ccc(CCCC(=O)N[C@@H]([NH+]=C(NC#N)Nc2ccccc2C)C(C)(C)C)cc1 ZINC000045506175 563134831 /nfs/dbraw/zinc/13/48/31/563134831.db2.gz FQMPCLYFSSMAJX-QHCPKHFHSA-N 1 2 435.572 4.354 1 30 IIEFLO COc1cc(Nc2cc(C#N)cn(Cc3ccc(F)cc3)c2=O)ccc1-n1c[nH+]c(C)c1 ZINC000059150813 563146331 /nfs/dbraw/zinc/14/63/31/563146331.db2.gz NOFNUDXLUYLHBS-UHFFFAOYSA-N 1 2 429.455 4.154 1 30 IIEFLO N#Cc1ccc(Cn2cncc2C[N@H+]2CCCN(C(=O)c3cccc4ccccc43)CC2)cc1 ZINC000066122932 563159275 /nfs/dbraw/zinc/15/92/75/563159275.db2.gz ZBOLHPLNRJSEIK-UHFFFAOYSA-N 1 2 449.558 4.304 1 30 IIEFLO N#Cc1ccc(Cn2cncc2C[N@@H+]2CCCN(C(=O)c3cccc4ccccc43)CC2)cc1 ZINC000066122932 563159276 /nfs/dbraw/zinc/15/92/76/563159276.db2.gz ZBOLHPLNRJSEIK-UHFFFAOYSA-N 1 2 449.558 4.304 1 30 IIEFLO N#Cc1ccc(Cn2c[nH+]cc2CN2CCCN(C(=O)c3cccc4ccccc43)CC2)cc1 ZINC000066122932 563159277 /nfs/dbraw/zinc/15/92/77/563159277.db2.gz ZBOLHPLNRJSEIK-UHFFFAOYSA-N 1 2 449.558 4.304 1 30 IIEFLO CCc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000073219319 563170459 /nfs/dbraw/zinc/17/04/59/563170459.db2.gz LXWGYQCHYALFHX-HSZRJFAPSA-N 1 2 445.519 4.123 1 30 IIEFLO CCc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000073219319 563170461 /nfs/dbraw/zinc/17/04/61/563170461.db2.gz LXWGYQCHYALFHX-HSZRJFAPSA-N 1 2 445.519 4.123 1 30 IIEFLO O=C1CCc2ccc(OCC#CC[NH+]3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1 ZINC000095554397 563181091 /nfs/dbraw/zinc/18/10/91/563181091.db2.gz FNZOOYYZKQCPEG-UHFFFAOYSA-N 1 2 444.362 4.083 1 30 IIEFLO N#Cc1cnc2cnc(NCC[NH+]3CCOCC3)cc2c1Nc1cc(Cl)cc(Cl)c1 ZINC000028529734 563057394 /nfs/dbraw/zinc/05/73/94/563057394.db2.gz QXGZFXTTXWORPP-UHFFFAOYSA-N 1 2 443.338 4.296 1 30 IIEFLO COc1ccc(CCCC(=O)N[C@H]([NH+]=C(NC#N)Nc2ccccc2C)C(C)(C)C)cc1 ZINC000045506178 563134795 /nfs/dbraw/zinc/13/47/95/563134795.db2.gz FQMPCLYFSSMAJX-HSZRJFAPSA-N 1 2 435.572 4.354 1 30 IIEFLO C=CC[NH+]1CCN(c2c(Cl)cccc2NC(=O)c2cnc(Br)s2)CC1 ZINC000062241900 563152156 /nfs/dbraw/zinc/15/21/56/563152156.db2.gz INGLARCWUNLRGV-UHFFFAOYSA-N 1 2 441.782 4.119 1 30 IIEFLO CC(C)CO/[NH+]=C/c1c(N)ncnc1Nc1ccc2c(cnn2Cc2cccc(F)c2)c1 ZINC000029044074 563072459 /nfs/dbraw/zinc/07/24/59/563072459.db2.gz FZRBAMDZJYDNRB-VPUKRXIYSA-N 1 2 433.491 4.346 1 30 IIEFLO COc1c(C)cc([C@]2(c3cccc(-c4cncnc4)c3)NC(=[NH2+])c3c2cccc3F)cc1C#N ZINC000068205986 563161309 /nfs/dbraw/zinc/16/13/09/563161309.db2.gz YFSROEJZFCNGBG-MHZLTWQESA-N 1 2 449.489 4.482 1 30 IIEFLO CN1Cc2c[nH+]cn2Cc2ccc(C#N)c(c2)Oc2ccc3cccc(c3c2)N2CC[C@H]1C2=O ZINC000013473914 562988520 /nfs/dbraw/zinc/98/85/20/562988520.db2.gz LLIPALBHLJKSHD-VWLOTQADSA-N 1 2 449.514 4.299 1 30 IIEFLO Nc1ncnc(Nc2ccc3c(cnn3Cc3cccc(F)c3)c2)c1/C=[NH+]/N1CCCCC1 ZINC000040430046 563103339 /nfs/dbraw/zinc/10/33/39/563103339.db2.gz RCUSFXIASRCUQJ-IPPBACCNSA-N 1 2 444.518 4.159 1 30 IIEFLO N#Cc1nc2c(ncn2C2CCCC2)c(Nc2ccccc2OCCCn2cc[nH+]c2)n1 ZINC000013584947 562995020 /nfs/dbraw/zinc/99/50/20/562995020.db2.gz JJNKDTWKWYLERH-UHFFFAOYSA-N 1 2 428.500 4.222 1 30 in-vivo IIEFLO N#Cc1ccc(Cn2c[nH+]cc2COCc2ccc(C#N)cc2-c2ccc3c(c2)OCO3)nc1 ZINC000028391477 563054365 /nfs/dbraw/zinc/05/43/65/563054365.db2.gz QVFGWJZNSYEFOA-UHFFFAOYSA-N 1 2 449.470 4.182 1 30 IIEFLO C=CC[N@H+]1C[C@@H]2c3[nH]c4ccc(OC)cc4c3C[C@H]1CN2Cc1ccc(OC)cc1OC ZINC000040428668 563103078 /nfs/dbraw/zinc/10/30/78/563103078.db2.gz ZLCBBAFQSVPHMJ-MHECFPHRSA-N 1 2 433.552 4.163 1 30 IIEFLO C=CC[N@@H+]1C[C@@H]2c3[nH]c4ccc(OC)cc4c3C[C@H]1CN2Cc1ccc(OC)cc1OC ZINC000040428668 563103080 /nfs/dbraw/zinc/10/30/80/563103080.db2.gz ZLCBBAFQSVPHMJ-MHECFPHRSA-N 1 2 433.552 4.163 1 30 IIEFLO COc1cc2c(cc1OC)[C@H](c1ccccc1)[N@H+](CCCc1cc[nH+]c(/C=N/[O-])c1O)CC2 ZINC000095573279 563185058 /nfs/dbraw/zinc/18/50/58/563185058.db2.gz VPVGQINAOQRXHE-ISAGNRBTSA-N 1 2 447.535 4.193 1 30 IIEFLO COc1cc2c(cc1OC)[C@H](c1ccccc1)[N@@H+](CCCc1cc[nH+]c(/C=N/[O-])c1O)CC2 ZINC000095573279 563185060 /nfs/dbraw/zinc/18/50/60/563185060.db2.gz VPVGQINAOQRXHE-ISAGNRBTSA-N 1 2 447.535 4.193 1 30 IIEFLO Cc1ccc(OCc2ccccc2)c(/C(CC[NH+]2CCN(c3ccccn3)CC2)=N/O)c1 ZINC000036475945 563095395 /nfs/dbraw/zinc/09/53/95/563095395.db2.gz SJLNUFQJFJWDEH-ZZIIXHQDSA-N 1 2 430.552 4.360 1 30 IIEFLO Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1-c1coc(C[NH+]2CCN(C)CC2)c1 ZINC000045254987 563127236 /nfs/dbraw/zinc/12/72/36/563127236.db2.gz AWKZERSILQVXCP-UHFFFAOYSA-N 1 2 426.524 4.494 1 30 IIEFLO CC(=O)c1ccc(N2CC[NH+](Cc3cc(C(=O)C=Cc4ccc[nH]4)ccc3O)CC2)cc1 ZINC000066077428 563157666 /nfs/dbraw/zinc/15/76/66/563157666.db2.gz FVRIVUIROSKYRU-YRNVUSSQSA-N 1 2 429.520 4.141 1 30 IIEFLO CC(=O)c1ccc(N2CC[NH+](Cc3cc(C(=O)C=Cc4cccn4C)ccc3O)CC2)cc1 ZINC000066077429 563157707 /nfs/dbraw/zinc/15/77/07/563157707.db2.gz RFIJCHCBEWIZJR-ZRDIBKRKSA-N 1 2 443.547 4.152 1 30 IIEFLO COC(=O)c1c2c(sc1/[NH+]=C\N(C)C)CN(c1ncc(C(F)(F)F)cc1Cl)CC2 ZINC000013142692 521748087 /nfs/dbraw/zinc/74/80/87/521748087.db2.gz LIPWCRFXAHYZJZ-OPVMPGTRSA-N 1 2 446.882 4.386 1 30 IIEFLO CN1CC(=O)N(C)c2cccc3ccc(cc32)Oc2cc(ccc2C#N)Cn2c[nH+]cc2C1 ZINC000003923909 562939346 /nfs/dbraw/zinc/93/93/46/562939346.db2.gz ICFXMOZSPFIDAS-UHFFFAOYSA-N 1 2 437.503 4.157 1 30 IIEFLO Cn1c[nH+]cc1[C@H](OCc1ccc(C#N)c(-c2cccc(C#N)c2)n1)c1ccc(C#N)cc1 ZINC000013489603 562989944 /nfs/dbraw/zinc/98/99/44/562989944.db2.gz UXEWFDNBGAQHTL-AREMUKBSSA-N 1 2 430.471 4.403 1 30 IIEFLO CCCCCC(=NNC(N)=[NH2+])c1cn(S(=O)(=O)c2ccc(C)cc2)c2cc(C)ccc12 ZINC000064560100 563156228 /nfs/dbraw/zinc/15/62/28/563156228.db2.gz GGICNQYNJYQTSZ-YYADALCUSA-N 1 2 439.585 4.263 1 30 IIEFLO CCc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000073219321 563170430 /nfs/dbraw/zinc/17/04/30/563170430.db2.gz LXWGYQCHYALFHX-QHCPKHFHSA-N 1 2 445.519 4.123 1 30 IIEFLO CCc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000073219321 563170431 /nfs/dbraw/zinc/17/04/31/563170431.db2.gz LXWGYQCHYALFHX-QHCPKHFHSA-N 1 2 445.519 4.123 1 30 IIEFLO CCn1cc([C@]2(c3cccc(C#CC4CC4)c3)NC(=[NH2+])c3c2cccc3F)cc(C)c1=O ZINC000095579272 563186964 /nfs/dbraw/zinc/18/69/64/563186964.db2.gz MTNHQSSEAULFMW-MHZLTWQESA-N 1 2 425.507 4.088 1 30 IIEFLO N#Cc1ccc(Cn2cncc2C[NH2+][C@@H]2c3ccccc3CCN(c3ccccc3)C2=O)cc1 ZINC000000603832 562918751 /nfs/dbraw/zinc/91/87/51/562918751.db2.gz VLPFBBPLGMITHP-HHHXNRCGSA-N 1 2 447.542 4.223 1 30 IIEFLO COc1cccc(-c2cc(C#N)ccc2COCc2c[nH+]cn2Cc2ccc(C#N)nc2)c1 ZINC000028389399 563054355 /nfs/dbraw/zinc/05/43/55/563054355.db2.gz JEFGVHRSOIKILD-UHFFFAOYSA-N 1 2 435.487 4.462 1 30 IIEFLO CCN=C1NC(=Cc2ccc(-n3c[nH+]c(C)c3)c(OC)c2)C(=O)N1[C@@H](C)c1ccc(F)cc1 ZINC000058582574 563145152 /nfs/dbraw/zinc/14/51/52/563145152.db2.gz SDPVRVXJUYISFJ-WCEBZYJUSA-N 1 2 447.514 4.238 1 30 IIEFLO Fc1ccc(/C(Cn2ccnc2)=N/O[C@H](Cn2cc[nH+]c2)c2ccc(F)cc2F)c(F)c1 ZINC000027553908 563043533 /nfs/dbraw/zinc/04/35/33/563043533.db2.gz YKXDRMHJZOJDLE-PJZBTWFMSA-N 1 2 443.404 4.498 1 30 IIEFLO Fc1ccc(/C(Cn2ccnc2)=N/O[C@@H](Cn2cc[nH+]c2)c2ccc(F)cc2F)c(F)c1 ZINC000027553911 563043573 /nfs/dbraw/zinc/04/35/73/563043573.db2.gz YKXDRMHJZOJDLE-YTWDJBGZSA-N 1 2 443.404 4.498 1 30 IIEFLO COc1cccc(-c2cc(C#N)ccc2COCc2c[nH+]cn2Cc2ccc(C#N)cn2)c1 ZINC000028376555 563053955 /nfs/dbraw/zinc/05/39/55/563053955.db2.gz IGYNXVNTBCJLMY-UHFFFAOYSA-N 1 2 435.487 4.462 1 30 IIEFLO CCOP(=O)(CC[NH+]1C/C(=C\c2cccnc2)C(=O)/C(=C/c2cccnc2)C1)OCC ZINC000066058852 563156910 /nfs/dbraw/zinc/15/69/10/563156910.db2.gz KNHYTBXWQYRMRI-JFMUQQRKSA-N 1 2 441.468 4.094 1 30 IIEFLO COc1c(C)cc([C@@]2(c3cccc(-c4cncnc4)c3)NC(=[NH2+])c3c2cccc3F)cc1C#N ZINC000068205985 563161342 /nfs/dbraw/zinc/16/13/42/563161342.db2.gz YFSROEJZFCNGBG-HHHXNRCGSA-N 1 2 449.489 4.482 1 30 IIEFLO N#Cc1ccc(Cn2cncc2C[NH2+][C@H]2c3ccccc3CCN(c3ccccc3)C2=O)cc1 ZINC000036330371 563092836 /nfs/dbraw/zinc/09/28/36/563092836.db2.gz VLPFBBPLGMITHP-MHZLTWQESA-N 1 2 447.542 4.223 1 30 IIEFLO CC1(C)CC=C(c2cc(CC[NH+]3CCOCC3)ccc2NC(=O)c2nc(C#N)c[nH]2)CC1 ZINC000043194477 563119263 /nfs/dbraw/zinc/11/92/63/563119263.db2.gz KVTCLWZZBAIUNQ-UHFFFAOYSA-N 1 2 433.556 4.002 1 30 IIEFLO Cc1ccc2nc(/N=C3\C(=O)N(C[NH+](C)C)c4cccc(Br)c43)sc2c1 ZINC000045389921 563134014 /nfs/dbraw/zinc/13/40/14/563134014.db2.gz KMLLCINGEAKGIX-XLNRJJMWSA-N 1 2 429.343 4.354 1 30 IIEFLO C=CC[NH+]1CCN(c2c(Cl)cccc2NC(=O)c2cccc(Br)n2)CC1 ZINC000062241927 563152212 /nfs/dbraw/zinc/15/22/12/563152212.db2.gz DMGNBBQZNYEGLE-UHFFFAOYSA-N 1 2 435.753 4.058 1 30 IIEFLO COc1cc[nH+]cc1NC(=O)N1C[C@H](C)N(c2ccc(C#N)c(C(F)(F)F)c2)C[C@H]1C ZINC000013679716 563000789 /nfs/dbraw/zinc/00/07/89/563000789.db2.gz TVLWNDHVNHEARD-UONOGXRCSA-N 1 2 433.434 4.112 1 30 IIEFLO N#Cc1ccc(Cn2c[nH+]cc2CNc2ccc(S(=O)(=O)c3ccccc3)cc2)cc1 ZINC000026978465 563038498 /nfs/dbraw/zinc/03/84/98/563038498.db2.gz ZDHCZPBJZQRBMP-UHFFFAOYSA-N 1 2 428.517 4.248 1 30 IIEFLO