smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@@](CS(=O)(=O)c1ccc(Oc2ccccc2)cc1)([NH2+]Cc1ccccc1)C(=O)NO ZINC000026643749 563034378 /nfs/dbraw/zinc/03/43/78/563034378.db2.gz UDYKJHQVNSKFHV-QHCPKHFHSA-N 1 2 440.521 3.307 1 30 IGEFLO Cn1c[nH+]cc1CN(CCN(Cc1ccccc1)S(=O)(=O)C1CC1)c1ccc(C#N)cc1 ZINC000064540142 563155259 /nfs/dbraw/zinc/15/52/59/563155259.db2.gz XFFWOIGDSJUTPZ-UHFFFAOYSA-N 1 2 449.580 3.293 1 30 IGEFLO C=CCn1c(NCC)nc2c(c1=O)C(C)(C)Cc1cc(OCC[NH+]3CCOCC3)ccc1-2 ZINC000095605543 563194040 /nfs/dbraw/zinc/19/40/40/563194040.db2.gz KXGYGKIWYWSBRB-UHFFFAOYSA-N 1 2 438.572 3.073 1 30 IGEFLO C[C@H]1O[C@@H](n2cc(-c3ccccc3)c3c2nc[nH+]c3Nc2ccc(C#N)cc2)[C@H](O)[C@@H]1O ZINC000013809503 563008834 /nfs/dbraw/zinc/00/88/34/563008834.db2.gz YHLVLAWEFCIZES-VPWKFZTBSA-N 1 2 427.464 3.353 1 30 IGEFLO N#C[C@@H](c1cccnc1)N1CC[NH+](CCNC(=O)C(c2ccccc2)c2ccccc2)CC1 ZINC000022935695 563026420 /nfs/dbraw/zinc/02/64/20/563026420.db2.gz HBGGHIHCBLBGLS-VWLOTQADSA-N 1 2 439.563 3.212 1 30 IGEFLO N#C[C@H](c1cccnc1)N1CC[NH+](CCNC(=O)C(c2ccccc2)c2ccccc2)CC1 ZINC000022935698 563026434 /nfs/dbraw/zinc/02/64/34/563026434.db2.gz HBGGHIHCBLBGLS-RUZDIDTESA-N 1 2 439.563 3.212 1 30 IGEFLO N#Cc1ccc2cc1Oc1ccc3cccc(c3c1)NC(=O)CNC(=O)Cc1c[nH+]cn1C2 ZINC000029483847 563081193 /nfs/dbraw/zinc/08/11/93/563081193.db2.gz DWFPFAQHVZRKBX-UHFFFAOYSA-N 1 2 437.459 3.359 1 30 IGEFLO O=S(=O)(c1ccc(Br)cc1)c1ccc(C#C[C@@]2(O)C[NH+]3CCC2CC3)cc1 ZINC000028758448 563063491 /nfs/dbraw/zinc/06/34/91/563063491.db2.gz BKDYUMJXRWJRGX-OAQYLSRUSA-N 1 2 446.366 3.090 1 30 IGEFLO Cc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2cc[nH+]c2)co1 ZINC000040392845 563100019 /nfs/dbraw/zinc/10/00/19/563100019.db2.gz UOKBSJKKFHAWNC-OAQYLSRUSA-N 1 2 449.463 3.224 1 30 IGEFLO CCc1nc(Nc2ccc(C#N)c(OCC=C(C)C)c2)nc(OCC[NH+]2CCOCC2)n1 ZINC000096913196 563197837 /nfs/dbraw/zinc/19/78/37/563197837.db2.gz WGHQGCJHAQZGMY-UHFFFAOYSA-N 1 2 438.532 3.105 1 30 IGEFLO O=C(NO)C1(S(=O)(=O)c2ccc(-c3ccco3)cc2)CC[NH+](Cc2ccccc2)CC1 ZINC000013521122 562991342 /nfs/dbraw/zinc/99/13/42/562991342.db2.gz JZKQUJKQSKTEON-UHFFFAOYSA-N 1 2 440.521 3.261 1 30 IGEFLO N#Cc1ccc2cc1Oc1ccc3c(c1)[C@@H](CCO3)N1CC[C@@H]([NH2+]Cc3cncn3C2)C1=O ZINC000038306563 563097339 /nfs/dbraw/zinc/09/73/39/563097339.db2.gz OBKQMZCTGOCMFK-FGZHOGPDSA-N 1 2 441.491 3.123 1 30 IGEFLO COc1ccccc1COC(=O)N1CCN(Cc2c[nH+]cn2Cc2ccc(C#N)cc2)CC1 ZINC000013444512 562986702 /nfs/dbraw/zinc/98/67/02/562986702.db2.gz SHUCBLWUZXSRAC-UHFFFAOYSA-N 1 2 445.523 3.266 1 30 IGEFLO CCCS(=O)(=O)N1Cc2cc(C#N)ccc2N(Cc2c[nH+]c[nH]2)C[C@H]1Cc1ccccc1 ZINC000013813425 563009025 /nfs/dbraw/zinc/00/90/25/563009025.db2.gz WDIWKDRZXKMPAH-HSZRJFAPSA-N 1 2 449.580 3.455 1 30 IGEFLO CCCS(=O)(=O)N1Cc2cc(C#N)ccc2N(Cc2c[nH]c[nH+]2)C[C@H]1Cc1ccccc1 ZINC000013813425 563009026 /nfs/dbraw/zinc/00/90/26/563009026.db2.gz WDIWKDRZXKMPAH-HSZRJFAPSA-N 1 2 449.580 3.455 1 30 IGEFLO O=S(=O)(c1ccc(Br)cc1)c1ccc(C#C[C@]2(O)C[NH+]3CCC2CC3)cc1 ZINC000028758445 563063487 /nfs/dbraw/zinc/06/34/87/563063487.db2.gz BKDYUMJXRWJRGX-NRFANRHFSA-N 1 2 446.366 3.090 1 30 IGEFLO N#Cc1ccc(CN(Cc2cc(-c3ccccc3)on2)[C@@H](Cc2c[nH+]c[nH]2)C(N)=O)cc1 ZINC000029559462 563082305 /nfs/dbraw/zinc/08/23/05/563082305.db2.gz OQEYATWXDKJXAV-QFIPXVFZSA-N 1 2 426.480 3.035 1 30 IGEFLO N#Cc1ccc(CN(Cc2cc(-c3ccccc3)on2)[C@@H](Cc2c[nH]c[nH+]2)C(N)=O)cc1 ZINC000029559462 563082306 /nfs/dbraw/zinc/08/23/06/563082306.db2.gz OQEYATWXDKJXAV-QFIPXVFZSA-N 1 2 426.480 3.035 1 30 IGEFLO CC(C)(C)CNc1nc(C#N)ncc1C(=O)NCCc1cccc(OCCn2cc[nH+]c2)c1 ZINC000014972114 563016657 /nfs/dbraw/zinc/01/66/57/563016657.db2.gz CAQLLDUOKIHSBN-UHFFFAOYSA-N 1 2 447.543 3.054 1 30 IGEFLO N#Cc1ccc2cc1Oc1ccc3c(c1)[C@@H](CC3)N1CC[C@H]([NH2+]Cc3cncn3C2)C1=O ZINC000013473920 562988598 /nfs/dbraw/zinc/98/85/98/562988598.db2.gz DFXJFEAHWLUMQK-XZOQPEGZSA-N 1 2 425.492 3.287 1 30 IGEFLO COCC(=O)N(Cc1ccccc1F)[C@H]1Cc2cc(C#N)ccc2N(Cc2c[nH+]cn2C)C1 ZINC000028815946 563064565 /nfs/dbraw/zinc/06/45/65/563064565.db2.gz UTEYHDFDFWFXOX-NRFANRHFSA-N 1 2 447.514 3.037 1 30 IGEFLO O=C(Nc1ccccc1F)C1=C2N(CCn3cc[nH+]c3)c3cc(F)ccc3N2CCC1=O ZINC000013817148 563009466 /nfs/dbraw/zinc/00/94/66/563009466.db2.gz QSJFVYNJFQQAPE-UHFFFAOYSA-N 1 2 435.434 3.311 1 30 IGEFLO N#Cc1c[nH]c(C(=O)Nc2ccc(C3CC[NH+](CC(N)=O)CC3)cc2C2=CCCCC2)n1 ZINC000038218487 563097043 /nfs/dbraw/zinc/09/70/43/563097043.db2.gz WFLCXRISIXFCBZ-UHFFFAOYSA-N 1 2 432.528 3.156 1 30 IGEFLO Cc1cc(N2CCC(NS(=O)(=O)c3ccccc3)CC2)nc(Nc2cccc(C#N)c2)[nH+]1 ZINC000045192419 563123816 /nfs/dbraw/zinc/12/38/16/563123816.db2.gz POMCLZZMJKHESL-UHFFFAOYSA-N 1 2 448.552 3.348 1 30 IGEFLO CCC1(C[NH2+]CCC#N)CN(c2c(C)c3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 ZINC000028703418 563061731 /nfs/dbraw/zinc/06/17/31/563061731.db2.gz GVHBIBLUVINWIV-UHFFFAOYSA-N 1 2 426.492 3.202 1 30 IGEFLO N#Cc1ccc2cc1Oc1ccc3c(c1)[C@H](CC3)N1CC[C@@H]([NH2+]Cc3cncn3C2)C1=O ZINC000038306562 563097303 /nfs/dbraw/zinc/09/73/03/563097303.db2.gz DFXJFEAHWLUMQK-PKTZIBPZSA-N 1 2 425.492 3.287 1 30 IGEFLO CCCCOc1ccc(S(=O)(=O)C2(C(=O)NO)CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000013521017 562991211 /nfs/dbraw/zinc/99/12/11/562991211.db2.gz SRPXVKQVZQEPFT-UHFFFAOYSA-N 1 2 446.569 3.179 1 30 IGEFLO C=C(C)[C@@H]1CC=C(C[N@H+]2C[C@H](NC(=O)c3ccc(OC)cc3OC)C[C@H]2C(=O)OC)CC1 ZINC000059790681 563146704 /nfs/dbraw/zinc/14/67/04/563146704.db2.gz FGEARNDALBAVBK-KNKQGSTJSA-N 1 2 442.556 3.352 1 30 IGEFLO C=C(C)[C@@H]1CC=C(C[N@@H+]2C[C@H](NC(=O)c3ccc(OC)cc3OC)C[C@H]2C(=O)OC)CC1 ZINC000059790681 563146705 /nfs/dbraw/zinc/14/67/05/563146705.db2.gz FGEARNDALBAVBK-KNKQGSTJSA-N 1 2 442.556 3.352 1 30 IGEFLO C[C@](CS(=O)(=O)c1ccc(Oc2ccccc2)cc1)([NH2+]Cc1ccccc1)C(=O)NO ZINC000026643755 563034489 /nfs/dbraw/zinc/03/44/89/563034489.db2.gz UDYKJHQVNSKFHV-HSZRJFAPSA-N 1 2 440.521 3.307 1 30 IGEFLO COc1ccc(CC(=O)N[C@@H]([NH+]=C(NC#N)Nc2ccc(F)cc2)C(C)(C)C)cc1OC ZINC000040949609 563113723 /nfs/dbraw/zinc/11/37/23/563113723.db2.gz FPBVLMYNOBHHKZ-NRFANRHFSA-N 1 2 441.507 3.413 1 30 IGEFLO CC(C)(C)CNc1nc(C#N)ncc1C(=O)NCCc1ccc(OCCn2cc[nH+]c2)cc1 ZINC000014972110 563016642 /nfs/dbraw/zinc/01/66/42/563016642.db2.gz HWNYTOPEHDSGOF-UHFFFAOYSA-N 1 2 447.543 3.054 1 30 IGEFLO Cc1ccccc1NC(=NC#N)N1CCN(C(=O)Cc2c[nH+]c[nH]2)[C@H](c2ccccc2)C1 ZINC000029128938 563075344 /nfs/dbraw/zinc/07/53/44/563075344.db2.gz YIHAOXURLVHHRD-QFIPXVFZSA-N 1 2 427.512 3.095 1 30 IGEFLO O=C1/C(=N\NC(=S)Nc2ccc(F)cc2)c2cc(F)ccc2N1C[NH+]1CCCCC1 ZINC000028651528 563061134 /nfs/dbraw/zinc/06/11/34/563061134.db2.gz BJMHYAIHOGMROK-PLRJNAJWSA-N 1 2 429.496 3.446 1 30 IGEFLO Nc1ncnc(Nc2ccc3c(cnn3Cc3cccc(F)c3)c2)c1/C=[NH+]/N1CCOCC1 ZINC000040973370 563115020 /nfs/dbraw/zinc/11/50/20/563115020.db2.gz LTZADKANMDZUFP-XODNFHPESA-N 1 2 446.490 3.006 1 30 IGEFLO C=CCc1ccc2cc1CN1CCN(Cc3c[nH+]cn3Cc3ccc(C#N)c(c3)O2)CC1=O ZINC000013589242 562996218 /nfs/dbraw/zinc/99/62/18/562996218.db2.gz AEUOJCZWQRBEMN-UHFFFAOYSA-N 1 2 439.519 3.482 1 30 IGEFLO N#Cc1ccc(CN(Cc2cc(-c3ccccc3)on2)[C@H](Cc2c[nH+]c[nH]2)C(N)=O)cc1 ZINC000029559458 563082283 /nfs/dbraw/zinc/08/22/83/563082283.db2.gz OQEYATWXDKJXAV-JOCHJYFZSA-N 1 2 426.480 3.035 1 30 IGEFLO N#Cc1ccc(CN(Cc2cc(-c3ccccc3)on2)[C@H](Cc2c[nH]c[nH+]2)C(N)=O)cc1 ZINC000029559458 563082284 /nfs/dbraw/zinc/08/22/84/563082284.db2.gz OQEYATWXDKJXAV-JOCHJYFZSA-N 1 2 426.480 3.035 1 30 IGEFLO O=C1/C(=N\NC(=S)Nc2ccccc2)c2cc([N+](=O)[O-])ccc2N1C[NH+]1CCCCC1 ZINC000028651557 563061180 /nfs/dbraw/zinc/06/11/80/563061180.db2.gz SUGMUARPQZAJRW-NMWGTECJSA-N 1 2 438.513 3.076 1 30 IGEFLO N#Cc1ccc(NCC(F)(F)c2ccccn2)c(F)c1CC(=O)NCc1ccc(N)[nH+]c1 ZINC000029043455 563072301 /nfs/dbraw/zinc/07/23/01/563072301.db2.gz UOKDWGUITBJLLA-UHFFFAOYSA-N 1 2 440.429 3.132 1 30 IGEFLO O=C(/C=C/c1ccc2c(c1)[nH+]c(CCc1ccccc1)n2CCCN1CCCC1=O)NO ZINC000040423585 563102678 /nfs/dbraw/zinc/10/26/78/563102678.db2.gz NFUKCCHKXJDEGH-SDNWHVSQSA-N 1 2 432.524 3.353 1 30 IGEFLO CC[NH+]1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CC1 ZINC000013521084 562991366 /nfs/dbraw/zinc/99/13/66/562991366.db2.gz AUWOIDNULNLPBA-UHFFFAOYSA-N 1 2 438.933 3.266 1 30 IGEFLO CC(C)S(=O)(=O)n1c2ccccc2n(Cc2[nH+]c3ccccc3n2CCCC#N)c1=O ZINC000028821624 563065432 /nfs/dbraw/zinc/06/54/32/563065432.db2.gz RYYWESQKBLTFNZ-UHFFFAOYSA-N 1 2 437.525 3.091 1 30 IGEFLO Cc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2cc[nH+]c2)co1 ZINC000040392846 563100042 /nfs/dbraw/zinc/10/00/42/563100042.db2.gz UOKBSJKKFHAWNC-NRFANRHFSA-N 1 2 449.463 3.224 1 30 IGEFLO COCCCn1c(NC(=O)c2ccc(C#N)cc2)nc2cc(C[NH+]3CCOCC3)ccc21 ZINC000045498412 563134704 /nfs/dbraw/zinc/13/47/04/563134704.db2.gz LGQUWKBIRGAQHG-UHFFFAOYSA-N 1 2 433.512 3.029 1 30 IGEFLO N#Cc1ccc2cc1Oc1ccc3c(c1)[C@@H](CCO3)N1CC[C@H]([NH2+]Cc3cncn3C2)C1=O ZINC000013473924 562988601 /nfs/dbraw/zinc/98/86/01/562988601.db2.gz OBKQMZCTGOCMFK-FCHUYYIVSA-N 1 2 441.491 3.123 1 30 IGEFLO Cc1c(N2CC[C@@H]([C@H](C)[NH2+]CCC#N)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 ZINC000028703398 563061671 /nfs/dbraw/zinc/06/16/71/563061671.db2.gz QPJQOVYTSKQVSZ-LSDHHAIUSA-N 1 2 426.492 3.200 1 30 IGEFLO Cc1ccccc1NC(=NC#N)N1CCN(C(=O)Cc2c[nH+]c[nH]2)[C@@H](c2ccccc2)C1 ZINC000029128937 563075301 /nfs/dbraw/zinc/07/53/01/563075301.db2.gz YIHAOXURLVHHRD-JOCHJYFZSA-N 1 2 427.512 3.095 1 30 IGEFLO N#Cc1ccc2cc1Oc1ccc3c(c1)[C@H](CC3)N1CC[C@H]([NH2+]Cc3cncn3C2)C1=O ZINC000013473921 562988603 /nfs/dbraw/zinc/98/86/03/562988603.db2.gz DFXJFEAHWLUMQK-GOTSBHOMSA-N 1 2 425.492 3.287 1 30 IGEFLO COc1ccc2oc(=O)sc2c1C(=O)/C=C/c1ccc(OCC[NH+]2CCOCC2)cc1 ZINC000028712336 563062866 /nfs/dbraw/zinc/06/28/66/563062866.db2.gz XAUOEWLLRWOYMI-QPJJXVBHSA-N 1 2 441.505 3.470 1 30 IGEFLO CCc1ccc2cc1CN1CCN(Cc3c[nH+]cn3Cc3ccc(C#N)c(c3)O2)CC1=O ZINC000013589241 562996311 /nfs/dbraw/zinc/99/63/11/562996311.db2.gz CQCNIBNGGPUKMH-UHFFFAOYSA-N 1 2 427.508 3.316 1 30 IGEFLO COCC(=O)N(Cc1ccccc1F)[C@@H]1Cc2cc(C#N)ccc2N(Cc2c[nH+]cn2C)C1 ZINC000028815948 563064542 /nfs/dbraw/zinc/06/45/42/563064542.db2.gz UTEYHDFDFWFXOX-OAQYLSRUSA-N 1 2 447.514 3.037 1 30 IGEFLO Cc1c[nH]c2nc[nH+]c(N3CCN(C(=NC#N)Nc4cccc(Br)c4)CC3)c12 ZINC000045254391 563127045 /nfs/dbraw/zinc/12/70/45/563127045.db2.gz KXDMWKDZFFHEHC-UHFFFAOYSA-N 1 2 439.321 3.100 1 30 IGEFLO C#CCNC(=O)[C@@H]1O[C@@]2(c3ccccc3)C[N@@H+](C(c3ccccc3)c3ccccc3)C[C@@H]1O2 ZINC000045374358 563133632 /nfs/dbraw/zinc/13/36/32/563133632.db2.gz RIFMVMWRRDKWID-DKRHUIDYSA-N 1 2 438.527 3.478 1 30 IGEFLO C#CCNC(=O)[C@@H]1O[C@@]2(c3ccccc3)C[N@H+](C(c3ccccc3)c3ccccc3)C[C@@H]1O2 ZINC000045374358 563133633 /nfs/dbraw/zinc/13/36/33/563133633.db2.gz RIFMVMWRRDKWID-DKRHUIDYSA-N 1 2 438.527 3.478 1 30 IGEFLO N#Cc1ccc2cc1Oc1ccc(Cl)c(c1)CN1CCN(Cc3c[nH+]cn3C2)CC1=O ZINC000013589238 562996225 /nfs/dbraw/zinc/99/62/25/562996225.db2.gz CKVSFSCNFUEJNJ-UHFFFAOYSA-N 1 2 433.899 3.407 1 30 IGEFLO COCCO/[NH+]=C/c1c(N)ncnc1Nc1ccc2c(cnn2Cc2cccc(F)c2)c1 ZINC000016052679 563020858 /nfs/dbraw/zinc/02/08/58/563020858.db2.gz KSGYKTRNRCPDHT-KVSWJAHQSA-N 1 2 435.463 3.336 1 30 in-vitro IGEFLO N#Cc1ccc([C@H]2[C@@H]3[C@@H](C(=O)N(Cc4ccc(F)cc4)[C@H]3O)[C@@H]3CC(F)(F)C[N@H+]23)cc1 ZINC000096940498 563200235 /nfs/dbraw/zinc/20/02/35/563200235.db2.gz VZOCOFGVTVDSGZ-HVAMYJMISA-N 1 2 427.426 3.055 1 30 IGEFLO N#Cc1ccc([C@H]2[C@@H]3[C@@H](C(=O)N(Cc4ccc(F)cc4)[C@H]3O)[C@@H]3CC(F)(F)C[N@@H+]23)cc1 ZINC000096940498 563200237 /nfs/dbraw/zinc/20/02/37/563200237.db2.gz VZOCOFGVTVDSGZ-HVAMYJMISA-N 1 2 427.426 3.055 1 30 IGEFLO N#Cc1ccc2cc1Oc1cc(Cl)cc(c1)CN1CC[C@@H]([NH2+]Cc3cncn3C2)C1=O ZINC000013473907 562988512 /nfs/dbraw/zinc/98/85/12/562988512.db2.gz HHCUIUUICDIYLM-OAQYLSRUSA-N 1 2 433.899 3.453 1 30 IGEFLO N#Cc1ccc([C@H]2[C@H]3[C@@H](O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CC(F)(F)C[N@H+]23)cc1 ZINC000096940497 563200318 /nfs/dbraw/zinc/20/03/18/563200318.db2.gz VZOCOFGVTVDSGZ-SPNOPHAYSA-N 1 2 427.426 3.055 1 30 IGEFLO N#Cc1ccc([C@H]2[C@H]3[C@@H](O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CC(F)(F)C[N@@H+]23)cc1 ZINC000096940497 563200319 /nfs/dbraw/zinc/20/03/19/563200319.db2.gz VZOCOFGVTVDSGZ-SPNOPHAYSA-N 1 2 427.426 3.055 1 30 IGEFLO N#Cc1ccc2cc1Oc1ccc3c(c1)[C@@H](CC3)N1CC[C@@H]([NH2+]Cc3cncn3C2)C1=O ZINC000003934671 562939437 /nfs/dbraw/zinc/93/94/37/562939437.db2.gz DFXJFEAHWLUMQK-DHIUTWEWSA-N 1 2 425.492 3.287 1 30 IGEFLO N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(C[NH+]2CCC2)cc1F ZINC000095585809 563189048 /nfs/dbraw/zinc/18/90/48/563189048.db2.gz DMYYAUUOPYFLIZ-UHFFFAOYSA-N 1 2 445.501 3.348 1 30 IGEFLO CN(C)C(=N)NN=Cc1c2ccccc2c(C=NNC(=[NH2+])N(C)C)c2cc(Cl)ccc12 ZINC000043397053 563120258 /nfs/dbraw/zinc/12/02/58/563120258.db2.gz VMPJXOCWNGOZMK-JCAXBWHZSA-N 1 2 436.951 3.276 1 30 IGEFLO CN(C)C(=N)NN=Cc1c2ccccc2c(C=NNC(=[NH2+])N(C)C)c2ccc(Cl)cc12 ZINC000043397053 563120259 /nfs/dbraw/zinc/12/02/59/563120259.db2.gz VMPJXOCWNGOZMK-JCAXBWHZSA-N 1 2 436.951 3.276 1 30 IGEFLO COc1ccc(CC(=O)N[C@H]([NH+]=C(NC#N)Nc2ccc(F)cc2)C(C)(C)C)cc1OC ZINC000040949611 563113750 /nfs/dbraw/zinc/11/37/50/563113750.db2.gz FPBVLMYNOBHHKZ-OAQYLSRUSA-N 1 2 441.507 3.413 1 30 IGEFLO CCCCCCCCCC(=O)N[C@H](C[NH+]1CCOCC1)[C@H](O)c1ccc2c(c1)OCO2 ZINC000043938794 563121422 /nfs/dbraw/zinc/12/14/22/563121422.db2.gz ADROEDPBNGJCJR-HYBUGGRVSA-N 1 2 434.577 3.406 1 30 IGEFLO N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(Cl)cc1C1C[NH2+]C1 ZINC000095585139 563188719 /nfs/dbraw/zinc/18/87/19/563188719.db2.gz RNRFVYZUMXVOFB-UHFFFAOYSA-N 1 2 447.929 3.343 1 30 IGEFLO Cc1cc(-c2cc3c(ncc(C#N)c3NCc3cccnc3N(C)S(C)(=O)=O)[nH]2)cc[nH+]1 ZINC000095596758 563191613 /nfs/dbraw/zinc/19/16/13/563191613.db2.gz UPABBOVWARPMGK-UHFFFAOYSA-N 1 2 447.524 3.208 1 30 IGEFLO