smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)(C)OC(=O)N1CC[NH+]([C@H](c2ccc(Br)s2)c2ccccc2O)CC1 ZINC000016123896 518810638 /nfs/dbraw/zinc/81/06/38/518810638.db2.gz BEACPFZMAYGLRW-SFHVURJKSA-N 1 2 453.402 4.858 50 10 JJCALO CC[N@@H+]1CCc2c(sc3c2C(=O)N[C@@H](c2cc(Br)cc(Br)c2O)N3)C1 ZINC000022635733 521724747 /nfs/dbraw/zinc/72/47/47/521724747.db2.gz ADLWOZVSIPBXAO-OAHLLOKOSA-N 1 2 487.217 4.786 50 10 JJCALO CC[N@H+]1CCc2c(sc3c2C(=O)N[C@@H](c2cc(Br)cc(Br)c2O)N3)C1 ZINC000022635733 521724748 /nfs/dbraw/zinc/72/47/48/521724748.db2.gz ADLWOZVSIPBXAO-OAHLLOKOSA-N 1 2 487.217 4.786 50 10 JJCALO COc1cc(/C=C2/SC(N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)=NC2=O)ccc1O ZINC000019948310 521958425 /nfs/dbraw/zinc/95/84/25/521958425.db2.gz KTSLKRSWBWLUDA-NCELDCMTSA-N 1 2 485.609 4.778 50 10 JJCALO COc1cc(Br)cc(C[N@H+](C)[C@@H](c2nnnn2-c2ccccc2C)c2ccccc2)c1O ZINC000016677755 522027853 /nfs/dbraw/zinc/02/78/53/522027853.db2.gz XNTGEAGDPOCNMQ-JOCHJYFZSA-N 1 2 494.393 4.669 50 10 JJCALO COc1cc(Br)cc(C[N@@H+](C)[C@@H](c2nnnn2-c2ccccc2C)c2ccccc2)c1O ZINC000016677755 522027858 /nfs/dbraw/zinc/02/78/58/522027858.db2.gz XNTGEAGDPOCNMQ-JOCHJYFZSA-N 1 2 494.393 4.669 50 10 JJCALO C[C@H]1C(=O)[C@@H](C)[C@H](c2c(O)cccc2Br)[NH2+][C@H]1c1c(O)cccc1Br ZINC000013512671 555483761 /nfs/dbraw/zinc/48/37/61/555483761.db2.gz XEGCGRZCWIFNHZ-AYBUMKCRSA-N 1 2 469.173 4.850 50 10 JJCALO CCCOc1ccc(/C=C2\SC(=S)N(C[NH+]3CCN(c4ccccc4C)CC3)C2=O)cc1 ZINC000015799484 556007737 /nfs/dbraw/zinc/00/77/37/556007737.db2.gz MGRVBORJURNQKQ-QJOMJCCJSA-N 1 2 467.660 4.765 50 10 JJCALO CCN1CCCc2cc(CN(CC[NH+]3CCOCC3)C(=S)Nc3cccc(Cl)c3)ccc21 ZINC000015962030 556093261 /nfs/dbraw/zinc/09/32/61/556093261.db2.gz LTBKCURGBORUAF-UHFFFAOYSA-N 1 2 473.086 4.644 50 10 JJCALO CN(C)c1ccc([C@H](CNS(=O)(=O)c2ccc(Cl)s2)[N@@H+]2CCc3ccccc3C2)cc1 ZINC000016914838 556179491 /nfs/dbraw/zinc/17/94/91/556179491.db2.gz UJAWAZKCNXGBLL-NRFANRHFSA-N 1 2 476.067 4.545 50 10 JJCALO CN(C)c1ccc([C@H](CNS(=O)(=O)c2ccc(Cl)s2)[N@H+]2CCc3ccccc3C2)cc1 ZINC000016914838 556179494 /nfs/dbraw/zinc/17/94/94/556179494.db2.gz UJAWAZKCNXGBLL-NRFANRHFSA-N 1 2 476.067 4.545 50 10 JJCALO O=C1/C(=C\c2ccc(-c3ccc(Br)cc3)o2)SC(=S)N1CCC[NH+]1CCOCC1 ZINC000025666343 556229120 /nfs/dbraw/zinc/22/91/20/556229120.db2.gz BNHHRBRULOEXDV-XMHGGMMESA-N 1 2 493.448 4.633 50 10 JJCALO CCN1CCCc2cc(CN(CC[NH+]3CCOCC3)C(=S)Nc3ccc(C)cc3C)ccc21 ZINC000020729332 195209359 /nfs/dbraw/zinc/20/93/59/195209359.db2.gz WAXKZHRHBSCYND-UHFFFAOYSA-N 1 2 466.695 4.607 50 10 JJCALO COc1ccc(N2CC[NH+]([C@H](C)C(=O)Nc3cc4oc5ccccc5c4cc3OC)CC2)cc1 ZINC000058133062 195365296 /nfs/dbraw/zinc/36/52/96/195365296.db2.gz VRUKYCMABFAPDY-GOSISDBHSA-N 1 2 459.546 4.752 50 10 JJCALO C[N@H+](Cc1nnc(SCc2ccncc2)n1-c1cccc(Cl)c1)Cc1ccccc1O ZINC000059322748 195397472 /nfs/dbraw/zinc/39/74/72/195397472.db2.gz TVGLJYCAIBFLML-UHFFFAOYSA-N 1 2 451.983 4.946 50 10 JJCALO C[N@@H+](Cc1nnc(SCc2ccncc2)n1-c1cccc(Cl)c1)Cc1ccccc1O ZINC000059322748 195397476 /nfs/dbraw/zinc/39/74/76/195397476.db2.gz TVGLJYCAIBFLML-UHFFFAOYSA-N 1 2 451.983 4.946 50 10 JJCALO CC(C)(C)OC(=O)N1CC[NH+]([C@@H](c2ccc(Br)s2)c2ccccc2O)CC1 ZINC000016123893 518810816 /nfs/dbraw/zinc/81/08/16/518810816.db2.gz BEACPFZMAYGLRW-GOSISDBHSA-N 1 2 453.402 4.858 50 10 JJCALO CCOC(=O)c1c(C)oc2c1c([C@H](c1ccncc1)[NH+]1CCN(C)CC1)c(O)c1ccccc21 ZINC000022810518 521402264 /nfs/dbraw/zinc/40/22/64/521402264.db2.gz HELOJCCLWWZENT-DEOSSOPVSA-N 1 2 459.546 4.509 50 10 JJCALO CCOC(=O)c1c(C)oc2c1c([C@H](c1ccncc1)N1CC[NH+](C)CC1)c(O)c1ccccc21 ZINC000022810518 521402274 /nfs/dbraw/zinc/40/22/74/521402274.db2.gz HELOJCCLWWZENT-DEOSSOPVSA-N 1 2 459.546 4.509 50 10 JJCALO CCOC(=O)c1c(C)oc2c1c([C@@H](c1ccccn1)[NH+]1CCN(C)CC1)c(O)c1ccccc21 ZINC000022461331 521402466 /nfs/dbraw/zinc/40/24/66/521402466.db2.gz IZVXKEPDLYIIJT-XMMPIXPASA-N 1 2 459.546 4.509 50 10 JJCALO CCOC(=O)c1c(C)oc2c1c([C@@H](c1ccccn1)N1CC[NH+](C)CC1)c(O)c1ccccc21 ZINC000022461331 521402481 /nfs/dbraw/zinc/40/24/81/521402481.db2.gz IZVXKEPDLYIIJT-XMMPIXPASA-N 1 2 459.546 4.509 50 10 JJCALO CCOC(=O)c1c(C)oc2c1c([C@H](c1ccccn1)[NH+]1CCN(C)CC1)c(O)c1ccccc21 ZINC000022461337 521402881 /nfs/dbraw/zinc/40/28/81/521402881.db2.gz IZVXKEPDLYIIJT-DEOSSOPVSA-N 1 2 459.546 4.509 50 10 JJCALO CCOC(=O)c1c(C)oc2c1c([C@H](c1ccccn1)N1CC[NH+](C)CC1)c(O)c1ccccc21 ZINC000022461337 521402886 /nfs/dbraw/zinc/40/28/86/521402886.db2.gz IZVXKEPDLYIIJT-DEOSSOPVSA-N 1 2 459.546 4.509 50 10 JJCALO CN1CCCc2cc([C@@H](CNC(=O)c3ccc(-c4ccccc4)cc3)[NH+]3CCOCC3)ccc21 ZINC000016838360 523864965 /nfs/dbraw/zinc/86/49/65/523864965.db2.gz COTZDLVUJBPQLS-MUUNZHRXSA-N 1 2 455.602 4.539 50 10 JJCALO COc1ccc(N2CC[NH+](CCOC(=O)c3cc(Cl)c4ccc(Cl)cc4n3)CC2)cc1 ZINC000071782569 524427641 /nfs/dbraw/zinc/42/76/41/524427641.db2.gz JDGCRQULNRTQNF-UHFFFAOYSA-N 1 2 460.361 4.529 50 10 JJCALO CCNc1cc(N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c2noc3c2c1C(=O)c1ccccc1-3 ZINC000009641860 555352974 /nfs/dbraw/zinc/35/29/74/555352974.db2.gz ZGZZZDPBKLYYDK-UHFFFAOYSA-N 1 2 482.540 4.522 50 10 JJCALO CCCOc1ccc(/C=C2/SC(=S)N(C[NH+]3CCN(c4ccccc4C)CC3)C2=O)cc1 ZINC000020081010 555629857 /nfs/dbraw/zinc/62/98/57/555629857.db2.gz MGRVBORJURNQKQ-HAVVHWLPSA-N 1 2 467.660 4.765 50 10 JJCALO C[N@@H+](Cc1ccc(N2CCCCC2)cc1)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O ZINC000023854899 556092769 /nfs/dbraw/zinc/09/27/69/556092769.db2.gz XKYMIOUPOQUATJ-UHFFFAOYSA-N 1 2 468.601 4.562 50 10 JJCALO C[N@H+](Cc1ccc(N2CCCCC2)cc1)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O ZINC000023854899 556092772 /nfs/dbraw/zinc/09/27/72/556092772.db2.gz XKYMIOUPOQUATJ-UHFFFAOYSA-N 1 2 468.601 4.562 50 10 JJCALO CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)[C@H](C)[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000025388462 556211596 /nfs/dbraw/zinc/21/15/96/556211596.db2.gz FQRYCOGLFDMAQP-IBGZPJMESA-N 1 2 493.629 4.750 50 10 JJCALO Cc1oc2ccc(O)c(C[NH+]3CCN(Cc4ccccc4)CC3)c2c1C(=O)NCc1ccccc1 ZINC000019794046 556373506 /nfs/dbraw/zinc/37/35/06/556373506.db2.gz OVGLKHRPXHCRMD-UHFFFAOYSA-N 1 2 469.585 4.695 50 10 JJCALO CCCC1=NN(c2nc3ccccc3s2)C(=O)C1=C(C)NCCSCc1[nH]c[nH+]c1C ZINC000100136025 569753589 /nfs/dbraw/zinc/75/35/89/569753589.db2.gz UWKKNWPKLKMVTQ-HKWRFOASSA-N 1 2 454.625 4.628 50 10 JJCALO COc1ccc(N2CCN(C(=O)Cn3ccc4c3cc[nH+]c4SCc3ccc(F)cc3)CC2)cc1 ZINC000033298582 524414635 /nfs/dbraw/zinc/41/46/35/524414635.db2.gz PPKOYHNOXNFERM-UHFFFAOYSA-N 1 2 490.604 4.825 50 10 JJCALO COc1ccc(N2CCN(C(=O)c3cc(C)n(-c4ccc(N5CCC(C)CC5)[nH+]c4)c3C)CC2)cc1 ZINC000033128467 524420073 /nfs/dbraw/zinc/42/00/73/524420073.db2.gz SYEBYJCSKJTKTA-UHFFFAOYSA-N 1 2 487.648 4.696 50 10 JJCALO O=C(NCC[NH+]1CCOCC1)c1ccc(-n2c(-c3ccc(F)cc3)cc3c2CCCCC3)cc1 ZINC000033114836 526319972 /nfs/dbraw/zinc/31/99/72/526319972.db2.gz IDHIZRVVVMIINS-UHFFFAOYSA-N 1 2 461.581 4.614 50 10 JJCALO Oc1c(Br)cc(Br)cc1C[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000016662854 526324266 /nfs/dbraw/zinc/32/42/66/526324266.db2.gz QXMRSXZOSXMNJJ-UHFFFAOYSA-N 1 2 460.597 4.893 50 10 JJCALO Cc1ccc(SCC2=NN(c3nc4ccccc4s3)C(=O)C2=CNCCc2c[nH]c[nH+]2)cc1 ZINC000008771090 554670944 /nfs/dbraw/zinc/67/09/44/554670944.db2.gz QTBRYJPNTSDJFD-UYRXBGFRSA-N 1 2 474.615 4.539 50 10 JJCALO Cc1ccc(SCC2=NN(c3nc4ccccc4s3)C(=O)C2=CNCCc2c[nH+]c[nH]2)cc1 ZINC000008771090 554670945 /nfs/dbraw/zinc/67/09/45/554670945.db2.gz QTBRYJPNTSDJFD-UYRXBGFRSA-N 1 2 474.615 4.539 50 10 JJCALO CCCOc1ccc(/C=C2/SC(=S)N(C[NH+]3CCN(c4cccc(C)c4)CC3)C2=O)cc1 ZINC000020064910 555624822 /nfs/dbraw/zinc/62/48/22/555624822.db2.gz DNQOOOWPBFAINT-HAVVHWLPSA-N 1 2 467.660 4.765 50 10 JJCALO O=C1N=C(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)S/C1=C/c1cccc(O)c1 ZINC000022242147 555895769 /nfs/dbraw/zinc/89/57/69/555895769.db2.gz FPVVPAGWXCVNDW-LYBHJNIJSA-N 1 2 455.583 4.770 50 10 JJCALO CCCCOc1ccc(/C=C2\SC(N3CC[NH+](Cc4ccccc4)CC3)=NC2=O)cc1OC ZINC000027020070 556270395 /nfs/dbraw/zinc/27/03/95/556270395.db2.gz XCTWXDDBISAIPU-MOHJPFBDSA-N 1 2 465.619 4.662 50 10 JJCALO CN(C)c1ccc(CN2CC[N@H+](Cc3ccc(N(C)C)cc3)C2c2ccc(N(C)C)cc2)cc1 ZINC000019321327 556341386 /nfs/dbraw/zinc/34/13/86/556341386.db2.gz HDQYASUIPBUCDA-UHFFFAOYSA-N 1 2 457.666 4.901 50 10 JJCALO CN(C)c1ccc(CN2CC[N@@H+](Cc3ccc(N(C)C)cc3)C2c2ccc(N(C)C)cc2)cc1 ZINC000019321327 556341390 /nfs/dbraw/zinc/34/13/90/556341390.db2.gz HDQYASUIPBUCDA-UHFFFAOYSA-N 1 2 457.666 4.901 50 10 JJCALO COc1ccc(N2CC[NH+]([C@H](CNC(=O)c3ccc(C(C)(C)C)cc3)c3ccco3)CC2)cc1 ZINC000053175185 563205132 /nfs/dbraw/zinc/20/51/32/563205132.db2.gz CCHHYIVRIAPJHE-RUZDIDTESA-N 1 2 461.606 4.879 50 10 JJCALO COc1ccc(N2CC[NH+]([C@@H](CNC(=O)c3ccc(C(C)(C)C)cc3)c3ccco3)CC2)cc1 ZINC000053175183 563205158 /nfs/dbraw/zinc/20/51/58/563205158.db2.gz CCHHYIVRIAPJHE-VWLOTQADSA-N 1 2 461.606 4.879 50 10 JJCALO COc1ccc(N2CC[NH+]([C@H](CNC(=O)c3ccc(C(F)(F)F)cc3)c3ccco3)CC2)cc1 ZINC000056946095 569593054 /nfs/dbraw/zinc/59/30/54/569593054.db2.gz QKCRYUQCMUUVNC-JOCHJYFZSA-N 1 2 473.495 4.600 50 10 JJCALO C[C@H]1C(=O)[C@@H](C)[C@@H](c2c(O)cccc2Br)[NH2+][C@@H]1c1c(O)cccc1Br ZINC000033909266 569637311 /nfs/dbraw/zinc/63/73/11/569637311.db2.gz XEGCGRZCWIFNHZ-JXDQDEQISA-N 1 2 469.173 4.850 50 10 JJCALO CC1=NN(c2ccccc2)C(=O)/C1=C/N1CC[NH+](C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000101345517 569793838 /nfs/dbraw/zinc/79/38/38/569793838.db2.gz NUFKXCZSNJTBJV-LGUFXXKBSA-N 1 2 472.539 4.978 50 10 JJCALO C[C@H]1C(=O)[C@@H](C)[C@H](c2c(O)cccc2Br)[NH2+][C@@H]1c1c(O)cccc1Br ZINC000002300563 194159356 /nfs/dbraw/zinc/15/93/56/194159356.db2.gz XEGCGRZCWIFNHZ-AKTMJFKJSA-N 1 2 469.173 4.850 50 10 JJCALO CCc1ccccc1NC(=S)N(CC[NH+]1CCOCC1)Cc1ccc2c(c1)CCCN2CC ZINC000020729352 195209505 /nfs/dbraw/zinc/20/95/05/195209505.db2.gz BVWUVQDUICWZDC-UHFFFAOYSA-N 1 2 466.695 4.553 50 10 JJCALO CCN1CCCc2cc(CN(CC[NH+]3CCOCC3)C(=S)Nc3ccc(C)c(C)c3)ccc21 ZINC000020729422 195209692 /nfs/dbraw/zinc/20/96/92/195209692.db2.gz AHEPKGNNMGPEMD-UHFFFAOYSA-N 1 2 466.695 4.607 50 10 JJCALO COc1cccc2cc(-c3cc(=O)oc4c3ccc(O)c4C[N@H+](C)Cc3ccccc3)c(=O)oc21 ZINC000002127678 554058852 /nfs/dbraw/zinc/05/88/52/554058852.db2.gz OJQZLSUBLSTPND-UHFFFAOYSA-N 1 2 469.493 4.913 50 10 biogenic JJCALO COc1cccc2cc(-c3cc(=O)oc4c3ccc(O)c4C[N@@H+](C)Cc3ccccc3)c(=O)oc21 ZINC000002127678 554058857 /nfs/dbraw/zinc/05/88/57/554058857.db2.gz OJQZLSUBLSTPND-UHFFFAOYSA-N 1 2 469.493 4.913 50 10 biogenic JJCALO O=C1c2ccccc2-c2onc3c2c1c(N1CCCCC1)cc3N1CCN(c2cccc[nH+]2)CC1 ZINC000009641563 555352357 /nfs/dbraw/zinc/35/23/57/555352357.db2.gz HEOHFMQZBMDCNB-UHFFFAOYSA-N 1 2 465.557 4.751 50 10 JJCALO CCc1nc2n(n1)C(=O)C([C@@H](c1ccc(CC)cc1)[NH+]1CCN(c3ccc(OC)cc3)CC1)S2 ZINC000022854978 555962091 /nfs/dbraw/zinc/96/20/91/555962091.db2.gz LQPPVSBQVBZARL-HSZRJFAPSA-N 1 2 477.634 4.541 50 10 JJCALO O=C1/C(=C\c2ccc(-c3cccc(C(F)(F)F)c3)o2)SC(=S)N1CCC[NH+]1CCOCC1 ZINC000025666336 556229115 /nfs/dbraw/zinc/22/91/15/556229115.db2.gz VSXKUDCWUPEXBF-XMHGGMMESA-N 1 2 482.549 4.889 50 10 JJCALO O=C(NCc1ccccc1)c1cc2ccccc2c(C[NH+]2CCN(c3ccccc3F)CC2)c1O ZINC000025747328 556231859 /nfs/dbraw/zinc/23/18/59/556231859.db2.gz OTROHVQDAWBHND-UHFFFAOYSA-N 1 2 469.560 4.937 50 10 JJCALO COc1cc(/C=C2\SC(N3CC[NH+](Cc4ccccc4)CC3)=NC2=O)ccc1OCCC(C)C ZINC000027019223 556269936 /nfs/dbraw/zinc/26/99/36/556269936.db2.gz WLZJMNVQQUBKHB-BWAHOGKJSA-N 1 2 479.646 4.908 50 10 JJCALO CCOc1cccc(C[N@H+](C)Cc2nnc(SCc3ccccc3C)n2C[C@@H]2CCCO2)c1O ZINC000064045173 569616159 /nfs/dbraw/zinc/61/61/59/569616159.db2.gz ADHZMNDTPLMWGN-QFIPXVFZSA-N 1 2 482.650 4.794 50 10 JJCALO CCOc1cccc(C[N@@H+](C)Cc2nnc(SCc3ccccc3C)n2C[C@@H]2CCCO2)c1O ZINC000064045173 569616160 /nfs/dbraw/zinc/61/61/60/569616160.db2.gz ADHZMNDTPLMWGN-QFIPXVFZSA-N 1 2 482.650 4.794 50 10 JJCALO COc1ccc(N2CC[NH+](Cc3ccc(C(=O)NCc4cccc(C(F)(F)F)c4)o3)CC2)cc1 ZINC000034684248 569644929 /nfs/dbraw/zinc/64/49/29/569644929.db2.gz RTIFITSUPSKOTL-UHFFFAOYSA-N 1 2 473.495 4.559 50 10 JJCALO O=C(NCc1ccccc1)c1cc2ccccc2c(C[NH+]2CCN(c3ccc(F)cc3)CC2)c1O ZINC000095350620 569722534 /nfs/dbraw/zinc/72/25/34/569722534.db2.gz UMGVVXIIQMVYGT-UHFFFAOYSA-N 1 2 469.560 4.937 50 10 JJCALO Cc1cc(N2CCOCC2)[nH+]c2ccc(NC(=O)/C=C/c3ccc(Br)cc3)cc12 ZINC000003649666 194349525 /nfs/dbraw/zinc/34/95/25/194349525.db2.gz UJFNBDWHOASAAU-RUDMXATFSA-N 1 2 452.352 4.794 50 10 JJCALO O=c1cccc2n1C[C@@H]1C[C@H]2C[N@H+](Cc2c(O)ccc3cc(-c4nc5ccccc5s4)c(=O)oc32)C1 ZINC000004482555 194390926 /nfs/dbraw/zinc/39/09/26/194390926.db2.gz FFGRSZWHMCBZIX-AEFFLSMTSA-N 1 2 497.576 4.556 50 10 JJCALO O=c1cccc2n1C[C@@H]1C[C@H]2C[N@@H+](Cc2c(O)ccc3cc(-c4nc5ccccc5s4)c(=O)oc32)C1 ZINC000004482555 194390929 /nfs/dbraw/zinc/39/09/29/194390929.db2.gz FFGRSZWHMCBZIX-AEFFLSMTSA-N 1 2 497.576 4.556 50 10 JJCALO C[NH+](C)c1ccc(-n2cccc2C=C2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)cc1 ZINC000033333135 522127218 /nfs/dbraw/zinc/12/72/18/522127218.db2.gz WMMSFWJVKVXICM-ZHZULCJRSA-N 1 2 495.402 4.977 50 10 JJCALO COc1ccc(N2CCN(C(=O)Cn3ccc4c3cc[nH+]c4SCc3ccccc3)CC2)cc1 ZINC000033298619 524414353 /nfs/dbraw/zinc/41/43/53/524414353.db2.gz KTDGVYSYJCZWQM-UHFFFAOYSA-N 1 2 472.614 4.686 50 10 JJCALO COc1cccc2cc(-c3cc(=O)oc4c3ccc(O)c4C[NH+]3C[C@@H](C)C[C@H](C)C3)c(=O)oc21 ZINC000009109398 554897754 /nfs/dbraw/zinc/89/77/54/554897754.db2.gz HGWNUHQWPVTUAV-HOTGVXAUSA-N 1 2 461.514 4.759 50 10 biogenic JJCALO O=C1N=C(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)S/C1=C\c1cccc(O)c1 ZINC000020025977 555603485 /nfs/dbraw/zinc/60/34/85/555603485.db2.gz FPVVPAGWXCVNDW-CLCOLTQESA-N 1 2 455.583 4.770 50 10 JJCALO CCc1nc2n(n1)C(=O)C([C@H](c1ccc(CC)cc1)[NH+]1CCN(c3ccc(OC)cc3)CC1)S2 ZINC000022854980 555962134 /nfs/dbraw/zinc/96/21/34/555962134.db2.gz LQPPVSBQVBZARL-QHCPKHFHSA-N 1 2 477.634 4.541 50 10 JJCALO COc1ccc(N2CC[NH+]([C@@H](c3ccc(C(C)C)cc3)C3Sc4nc(C)nn4C3=O)CC2)cc1 ZINC000023157231 556025483 /nfs/dbraw/zinc/02/54/83/556025483.db2.gz PSCRDLXJVGWORZ-QHCPKHFHSA-N 1 2 477.634 4.848 50 10 JJCALO COc1cccc(C[N@@H+]2CCc3nc(N4CCC(C)CC4)nc(Oc4cccc(F)c4)c3C2)c1O ZINC000034756052 569656212 /nfs/dbraw/zinc/65/62/12/569656212.db2.gz MDPKVHJAHLVCRU-UHFFFAOYSA-N 1 2 478.568 4.917 50 10 JJCALO COc1cccc(C[N@H+]2CCc3nc(N4CCC(C)CC4)nc(Oc4cccc(F)c4)c3C2)c1O ZINC000034756052 569656214 /nfs/dbraw/zinc/65/62/14/569656214.db2.gz MDPKVHJAHLVCRU-UHFFFAOYSA-N 1 2 478.568 4.917 50 10 JJCALO COc1ccc(-c2coc3c(C[NH+]4CCCCC4)c([O-])c(C[NH+]4CCCCC4)c(O)c3c2=O)cc1 ZINC000003653116 194350655 /nfs/dbraw/zinc/35/06/55/194350655.db2.gz ZVMDLRLVCHVZGX-UHFFFAOYSA-N 1 2 478.589 4.852 50 10 biogenic JJCALO CCN1CCCc2cc(CN(CC[NH+]3CCOCC3)C(=S)Nc3c(C)cc(C)cc3C)ccc21 ZINC000020729348 195209624 /nfs/dbraw/zinc/20/96/24/195209624.db2.gz KYSVQWDRWLFPCU-UHFFFAOYSA-N 1 2 480.722 4.916 50 10 JJCALO O=C1N=C(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)S/C1=C\c1ccccc1O ZINC000012467419 527044358 /nfs/dbraw/zinc/04/43/58/527044358.db2.gz UYXUJJCMKRKXPU-CLCOLTQESA-N 1 2 455.583 4.770 50 10 JJCALO O=C1N=C(N2CC[NH+](Cc3ccccc3)CC2)S/C1=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000020462127 527044511 /nfs/dbraw/zinc/04/45/11/527044511.db2.gz UTOFNPYFPSPHJU-KQWNVCNZSA-N 1 2 474.542 4.643 50 10 JJCALO Cc1cccc(N2CC[NH+](Cc3cc(Br)cc(Br)c3O)CC2)c1C ZINC000023281554 556037938 /nfs/dbraw/zinc/03/79/38/556037938.db2.gz KCVQGZBZRGTVCF-UHFFFAOYSA-N 1 2 454.206 4.856 50 10 JJCALO CCOc1cccc(C[N@H+](C)Cc2nnc(SCC(C)C)n2-c2cccc(OC)c2)c1O ZINC000064103122 569616421 /nfs/dbraw/zinc/61/64/21/569616421.db2.gz FJRIIYKNGSHMSS-UHFFFAOYSA-N 1 2 456.612 4.760 50 10 JJCALO CCOc1cccc(C[N@@H+](C)Cc2nnc(SCC(C)C)n2-c2cccc(OC)c2)c1O ZINC000064103122 569616422 /nfs/dbraw/zinc/61/64/22/569616422.db2.gz FJRIIYKNGSHMSS-UHFFFAOYSA-N 1 2 456.612 4.760 50 10 JJCALO COc1ccc(C(=O)c2coc3ccc(O)c(C[N@@H+]4CCO[C@H](c5ccccc5)C4)c23)cc1OC ZINC000218567564 569883448 /nfs/dbraw/zinc/88/34/48/569883448.db2.gz XIXHWCFMWDMIOE-SANMLTNESA-N 1 2 473.525 4.960 50 10 JJCALO COc1ccc(C(=O)c2coc3ccc(O)c(C[N@H+]4CCO[C@H](c5ccccc5)C4)c23)cc1OC ZINC000218567564 569883449 /nfs/dbraw/zinc/88/34/49/569883449.db2.gz XIXHWCFMWDMIOE-SANMLTNESA-N 1 2 473.525 4.960 50 10 JJCALO CCOc1ccccc1/C=C/C(=O)Nc1ccc2[nH+]c(N3CCN(c4ncccn4)CC3)cc(C)c2c1 ZINC000003650242 194349590 /nfs/dbraw/zinc/34/95/90/194349590.db2.gz LLAIRXHCQBZDGU-FMIVXFBMSA-N 1 2 494.599 4.710 50 10 JJCALO CCc1cccc(NC(=S)N(CC[NH+]2CCOCC2)Cc2ccc3c(c2)CCCN3CC)c1 ZINC000020729356 195209498 /nfs/dbraw/zinc/20/94/98/195209498.db2.gz IKIMFASUHUDZGE-UHFFFAOYSA-N 1 2 466.695 4.553 50 10 JJCALO CCCCN1CCCc2cc(CN(CC[NH+]3CCOCC3)C(=S)Nc3ccc(OC)cc3)ccc21 ZINC000020730798 195209897 /nfs/dbraw/zinc/20/98/97/195209897.db2.gz BTTZVZIOJBORTE-UHFFFAOYSA-N 1 2 496.721 4.779 50 10 JJCALO O=C(CN1CC[NH+](Cc2cc(Cl)c3ccccc3c2O)CC1)Nc1ccccc1C(F)(F)F ZINC000022791567 526773215 /nfs/dbraw/zinc/77/32/15/526773215.db2.gz WTWJOXYFWDZIKF-UHFFFAOYSA-N 1 2 477.914 4.974 50 10 JJCALO O=C(Cn1ccc2c1cc[nH+]c2SCc1ccc(F)cc1)NCc1ccc(N2CCOCC2)cc1 ZINC000033298586 527380502 /nfs/dbraw/zinc/38/05/02/527380502.db2.gz FRQJCPMJYNFEEE-UHFFFAOYSA-N 1 2 490.604 4.621 50 10 JJCALO CCn1c2ccccc2[nH+]c1CCc1ccc(NS(=O)(=O)c2cccc3nsnc32)cc1 ZINC000015870584 556050429 /nfs/dbraw/zinc/05/04/29/556050429.db2.gz NORJSOXIXHHSID-UHFFFAOYSA-N 1 2 463.588 4.647 50 10 JJCALO CN(C)c1ccc([C@@H](CNS(=O)(=O)c2ccc(Cl)s2)[N@@H+]2CCc3ccccc3C2)cc1 ZINC000016914833 556179519 /nfs/dbraw/zinc/17/95/19/556179519.db2.gz UJAWAZKCNXGBLL-OAQYLSRUSA-N 1 2 476.067 4.545 50 10 JJCALO CN(C)c1ccc([C@@H](CNS(=O)(=O)c2ccc(Cl)s2)[N@H+]2CCc3ccccc3C2)cc1 ZINC000016914833 556179523 /nfs/dbraw/zinc/17/95/23/556179523.db2.gz UJAWAZKCNXGBLL-OAQYLSRUSA-N 1 2 476.067 4.545 50 10 JJCALO CCOc1cccc(C[N@H+](C)Cc2nnc(SCc3ccccc3C)n2C[C@H]2CCCO2)c1O ZINC000064045174 569616103 /nfs/dbraw/zinc/61/61/03/569616103.db2.gz ADHZMNDTPLMWGN-JOCHJYFZSA-N 1 2 482.650 4.794 50 10 JJCALO CCOc1cccc(C[N@@H+](C)Cc2nnc(SCc3ccccc3C)n2C[C@H]2CCCO2)c1O ZINC000064045174 569616105 /nfs/dbraw/zinc/61/61/05/569616105.db2.gz ADHZMNDTPLMWGN-JOCHJYFZSA-N 1 2 482.650 4.794 50 10 JJCALO COc1ccc(C(=O)c2c[nH+]c3ccc(F)cc3c2N2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000036370359 569773328 /nfs/dbraw/zinc/77/33/28/569773328.db2.gz VBFZUUVDXJERBY-UHFFFAOYSA-N 1 2 471.532 4.949 50 10 JJCALO CCN1CCCc2cc(CN(CC[NH+]3CCOCC3)C(=S)Nc3ccc(C)cc3Cl)ccc21 ZINC000020729407 195209481 /nfs/dbraw/zinc/20/94/81/195209481.db2.gz OMRUXKKADDITCL-UHFFFAOYSA-N 1 2 487.113 4.952 50 10 JJCALO CCN1CCCc2cc(CN(CC[NH+]3CCOCC3)C(=S)Nc3cccc(C)c3C)ccc21 ZINC000020729390 195209577 /nfs/dbraw/zinc/20/95/77/195209577.db2.gz PETMNWOWAVJRMM-UHFFFAOYSA-N 1 2 466.695 4.607 50 10 JJCALO COc1ccc(N2CCN(C(=O)CSc3[nH+]ccc4c3ccn4Cc3ccc(C)cc3)CC2)cc1 ZINC000033171542 524412185 /nfs/dbraw/zinc/41/21/85/524412185.db2.gz UBIKDYMQKVZZBV-UHFFFAOYSA-N 1 2 486.641 4.843 50 10 JJCALO COc1ccc(N2CCN(c3[nH+]ccc4ccc(C(=O)Nc5ccc(OC)cc5OC)cc43)CC2)cc1 ZINC000065001938 524438060 /nfs/dbraw/zinc/43/80/60/524438060.db2.gz WKZJSAZDPADOLF-UHFFFAOYSA-N 1 2 498.583 4.840 50 10 JJCALO CC(C)Nc1cc(N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c2noc3c2c1C(=O)c1ccccc1-3 ZINC000009641779 555352881 /nfs/dbraw/zinc/35/28/81/555352881.db2.gz JMDPSEJTIJDDLE-UHFFFAOYSA-N 1 2 496.567 4.910 50 10 JJCALO CCOC(=O)c1c[nH+]c2cc(C(F)(F)F)ccc2c1N1CCN(c2ccc(OC)cc2)CC1 ZINC000020103821 555635929 /nfs/dbraw/zinc/63/59/29/555635929.db2.gz KUEZFVQHLOJEIM-UHFFFAOYSA-N 1 2 459.468 4.766 50 10 JJCALO COc1ccc(N2CC[NH+]([C@H](c3ccc(C(C)C)cc3)C3Sc4nc(C)nn4C3=O)CC2)cc1 ZINC000023157234 556025789 /nfs/dbraw/zinc/02/57/89/556025789.db2.gz PSCRDLXJVGWORZ-HSZRJFAPSA-N 1 2 477.634 4.848 50 10 JJCALO COc1ccc(Oc2nc(N3CCCCC3)nc3c2C[N@H+](Cc2cccc(OC)c2O)CC3)cc1 ZINC000034755918 569656288 /nfs/dbraw/zinc/65/62/88/569656288.db2.gz PZZUMVSONWVLSZ-UHFFFAOYSA-N 1 2 476.577 4.540 50 10 JJCALO COc1ccc(Oc2nc(N3CCCCC3)nc3c2C[N@@H+](Cc2cccc(OC)c2O)CC3)cc1 ZINC000034755918 569656290 /nfs/dbraw/zinc/65/62/90/569656290.db2.gz PZZUMVSONWVLSZ-UHFFFAOYSA-N 1 2 476.577 4.540 50 10 JJCALO COc1ccc(N2CCN(c3[nH+]ccc4ccc(C(=O)NCc5ccccc5)cc43)CC2)cc1 ZINC000035512236 569698441 /nfs/dbraw/zinc/69/84/41/569698441.db2.gz KELCYPFQHDBLKI-UHFFFAOYSA-N 1 2 452.558 4.500 50 10 JJCALO O=C1c2ccccc2-c2onc3c2c1c(NCc1ccco1)cc3N1CCN(c2cccc[nH+]2)CC1 ZINC000009641995 194847019 /nfs/dbraw/zinc/84/70/19/194847019.db2.gz YLJQXHYGYBRBJA-UHFFFAOYSA-N 1 2 477.524 4.966 50 10 JJCALO CCN1CCCc2cc(CN(CC[NH+]3CCOCC3)C(=S)Nc3cccc(Cl)c3C)ccc21 ZINC000020729344 195209160 /nfs/dbraw/zinc/20/91/60/195209160.db2.gz JHDVFTBVHRFMAL-UHFFFAOYSA-N 1 2 487.113 4.952 50 10 JJCALO COc1cc(Br)cc(C[N@H+](C)[C@H](c2nnnn2-c2ccccc2C)c2ccccc2)c1O ZINC000016677754 522027502 /nfs/dbraw/zinc/02/75/02/522027502.db2.gz XNTGEAGDPOCNMQ-QFIPXVFZSA-N 1 2 494.393 4.669 50 10 JJCALO COc1cc(Br)cc(C[N@@H+](C)[C@H](c2nnnn2-c2ccccc2C)c2ccccc2)c1O ZINC000016677754 522027513 /nfs/dbraw/zinc/02/75/13/522027513.db2.gz XNTGEAGDPOCNMQ-QFIPXVFZSA-N 1 2 494.393 4.669 50 10 JJCALO CN(C)c1ccc(CNC(=O)c2ccc3cc[nH+]c(N4CCN(c5ccccc5)CC4)c3c2)cc1 ZINC000065002534 522206060 /nfs/dbraw/zinc/20/60/60/522206060.db2.gz ODWXLDXPJNZCIV-UHFFFAOYSA-N 1 2 465.601 4.557 50 10 JJCALO CN(C)c1ccc(CNC(=O)c2ccc3cc[nH+]c(N4CCN(c5ccccc5F)CC4)c3c2)cc1 ZINC000065002420 522206997 /nfs/dbraw/zinc/20/69/97/522206997.db2.gz JMUHYPRMNKAPRG-UHFFFAOYSA-N 1 2 483.591 4.697 50 10 JJCALO CN1CCCc2cc([C@H](CNC(=O)c3ccc(-c4ccccc4)cc3)[NH+]3CCOCC3)ccc21 ZINC000016838362 523865076 /nfs/dbraw/zinc/86/50/76/523865076.db2.gz COTZDLVUJBPQLS-NDEPHWFRSA-N 1 2 455.602 4.539 50 10 JJCALO CC[NH+](CC)c1ccc(NC=C2C(=O)NC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)cc1 ZINC000009008122 554862284 /nfs/dbraw/zinc/86/22/84/554862284.db2.gz VXMPYVYCBDZFPG-QGOAFFKASA-N 1 2 462.497 4.707 50 10 JJCALO CC(C)CNc1cc(N2CCN(c3cccc[nH+]3)CC2)c2noc3c2c1C(=O)c1ccccc1-3 ZINC000009641618 555352339 /nfs/dbraw/zinc/35/23/39/555352339.db2.gz TWLXFJSTABLIPO-UHFFFAOYSA-N 1 2 453.546 4.829 50 10 JJCALO C[C@H]1C(=O)[C@@H](C)[C@@H](c2c(O)cccc2Br)[NH2+][C@H]1c1c(O)cccc1Br ZINC000013512664 555483791 /nfs/dbraw/zinc/48/37/91/555483791.db2.gz XEGCGRZCWIFNHZ-MOGXELDJSA-N 1 2 469.173 4.850 50 10 JJCALO CCc1cc2c(oc(=O)c3cnc4c(sc5nc(C)cc(C)c54)c32)c(C[NH+]2CCOCC2)c1O ZINC000032502206 556437416 /nfs/dbraw/zinc/43/74/16/556437416.db2.gz FQWALIFKMHHPSR-UHFFFAOYSA-N 1 2 475.570 4.821 50 10 JJCALO COc1ccc(NC(=O)c2ccc3cc[nH+]c(N4CCN(c5ccc(OC)cc5)CC4)c3c2)cc1 ZINC000035512234 569698406 /nfs/dbraw/zinc/69/84/06/569698406.db2.gz XZGQQHFZRMBRFT-UHFFFAOYSA-N 1 2 468.557 4.831 50 10 JJCALO CC(NCCc1c[nH]c[nH+]1)=C1C(=O)N(c2nc3ccccc3s2)N=C1c1ccc(Cl)cc1 ZINC000100432853 569760996 /nfs/dbraw/zinc/76/09/96/569760996.db2.gz DFJWEYYNMWEJMR-ZHZULCJRSA-N 1 2 462.966 4.530 50 10 JJCALO CC(NCCc1c[nH+]c[nH]1)=C1C(=O)N(c2nc3ccccc3s2)N=C1c1ccc(Cl)cc1 ZINC000100432853 569760997 /nfs/dbraw/zinc/76/09/97/569760997.db2.gz DFJWEYYNMWEJMR-ZHZULCJRSA-N 1 2 462.966 4.530 50 10 JJCALO COc1ccc(N2CC[NH+]([C@H](CNC(=O)C3(c4cccs4)CCCC3)c3ccco3)CC2)cc1 ZINC000038598214 569805509 /nfs/dbraw/zinc/80/55/09/569805509.db2.gz DMZCUBPYHSCHEY-HSZRJFAPSA-N 1 2 479.646 4.841 50 10 JJCALO Cc1ccccc1NC(=O)c1cc2ccccc2c(C[NH+]2CCN(C(=O)c3ccoc3)CC2)c1O ZINC000040149129 569818577 /nfs/dbraw/zinc/81/85/77/569818577.db2.gz HPGKMJBJEZHPCZ-UHFFFAOYSA-N 1 2 469.541 4.657 50 10 JJCALO CCN1CCCc2cc(CN(CC[NH+]3CCOCC3)C(=S)Nc3ccc(F)c(Cl)c3)ccc21 ZINC000020729311 195209364 /nfs/dbraw/zinc/20/93/64/195209364.db2.gz JFQTUOUTNFTNIG-UHFFFAOYSA-N 1 2 491.076 4.783 50 10 JJCALO CCN1CCCc2cc(CN(CC[NH+]3CCOCC3)C(=S)Nc3cc(C)cc(C)c3)ccc21 ZINC000020729383 195209581 /nfs/dbraw/zinc/20/95/81/195209581.db2.gz ARVWMCGYBWSLRL-UHFFFAOYSA-N 1 2 466.695 4.607 50 10 JJCALO CC[N@@H+]1CCc2c(sc3c2C(=O)N[C@H](c2cc(Br)cc(Br)c2O)N3)C1 ZINC000022635727 521724711 /nfs/dbraw/zinc/72/47/11/521724711.db2.gz ADLWOZVSIPBXAO-HNNXBMFYSA-N 1 2 487.217 4.786 50 10 JJCALO CC[N@H+]1CCc2c(sc3c2C(=O)N[C@H](c2cc(Br)cc(Br)c2O)N3)C1 ZINC000022635727 521724712 /nfs/dbraw/zinc/72/47/12/521724712.db2.gz ADLWOZVSIPBXAO-HNNXBMFYSA-N 1 2 487.217 4.786 50 10 JJCALO COc1ccc(N2CCN(c3nc(Nc4ccc(C)c(Cl)c4)nc(N4CCCC4)[nH+]3)CC2)cc1 ZINC000009490054 524436542 /nfs/dbraw/zinc/43/65/42/524436542.db2.gz XQJTXULAAVMAKW-UHFFFAOYSA-N 1 2 480.016 4.512 50 10 JJCALO O=c1cc(-c2cc3cc(Br)ccc3oc2=O)c2ccc(O)c(C[NH+]3CCCC3)c2o1 ZINC000011025545 555754369 /nfs/dbraw/zinc/75/43/69/555754369.db2.gz DNKCLMNKGHTCSC-UHFFFAOYSA-N 1 2 468.303 4.630 50 10 JJCALO C[N@@H+](Cc1ccc(N2CCCCC2)cc1)CN1C(=O)N[C@](C)(c2ccc3ccccc3c2)C1=O ZINC000023854929 556092721 /nfs/dbraw/zinc/09/27/21/556092721.db2.gz HOURYZVSDBZQMJ-MUUNZHRXSA-N 1 2 456.590 4.687 50 10 JJCALO C[N@H+](Cc1ccc(N2CCCCC2)cc1)CN1C(=O)N[C@](C)(c2ccc3ccccc3c2)C1=O ZINC000023854929 556092725 /nfs/dbraw/zinc/09/27/25/556092725.db2.gz HOURYZVSDBZQMJ-MUUNZHRXSA-N 1 2 456.590 4.687 50 10 JJCALO CCN1CCCc2cc(CN(CC[NH+]3CCOCC3)C(=S)Nc3cc(C)ccc3C)ccc21 ZINC000020729394 195209554 /nfs/dbraw/zinc/20/95/54/195209554.db2.gz DNLGFAFSIDNEOE-UHFFFAOYSA-N 1 2 466.695 4.607 50 10 JJCALO CCOC(=O)c1c(C)oc2c1c([C@H](c1cccnc1)[NH+]1CCN(C)CC1)c(O)c1ccccc21 ZINC000022456847 521402303 /nfs/dbraw/zinc/40/23/03/521402303.db2.gz PXSRGZWFGBSBAF-DEOSSOPVSA-N 1 2 459.546 4.509 50 10 JJCALO CCOC(=O)c1c(C)oc2c1c([C@H](c1cccnc1)N1CC[NH+](C)CC1)c(O)c1ccccc21 ZINC000022456847 521402307 /nfs/dbraw/zinc/40/23/07/521402307.db2.gz PXSRGZWFGBSBAF-DEOSSOPVSA-N 1 2 459.546 4.509 50 10 JJCALO Cc1ccc(C)c(N2CC[NH+](Cc3cc(Br)cc(Br)c3O)CC2)c1 ZINC000016663021 524125462 /nfs/dbraw/zinc/12/54/62/524125462.db2.gz SPHLTZAXCDXXOQ-UHFFFAOYSA-N 1 2 454.206 4.856 50 10 JJCALO COc1ccc(N2CCN(C(=O)Cn3ccc4c3cc[nH+]c4SCc3ccc(C)cc3)CC2)cc1 ZINC000033298598 524415548 /nfs/dbraw/zinc/41/55/48/524415548.db2.gz LMCGDBUIZAXPTD-UHFFFAOYSA-N 1 2 486.641 4.994 50 10 JJCALO COc1cccc(C[N@@H+]2CCc3nc(N4CCCCC4)nc(Oc4ccc(F)c(F)c4)c3C2)c1O ZINC000034755805 525954851 /nfs/dbraw/zinc/95/48/51/525954851.db2.gz LBUBESNOXAULIT-UHFFFAOYSA-N 1 2 482.531 4.810 50 10 JJCALO COc1cccc(C[N@H+]2CCc3nc(N4CCCCC4)nc(Oc4ccc(F)c(F)c4)c3C2)c1O ZINC000034755805 525954860 /nfs/dbraw/zinc/95/48/60/525954860.db2.gz LBUBESNOXAULIT-UHFFFAOYSA-N 1 2 482.531 4.810 50 10 JJCALO O=[N+]([O-])c1cc2c(cc1[C@H](Nc1cccc[nH+]1)c1cc(Cl)c3cccnc3c1O)OCO2 ZINC000004450530 527341426 /nfs/dbraw/zinc/34/14/26/527341426.db2.gz KLNFBRDDVBWRFP-FQEVSTJZSA-N 1 2 450.838 4.827 50 10 JJCALO S=C(c1ccc(-c2ccc(Br)cc2)o1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000023486704 556075397 /nfs/dbraw/zinc/07/53/97/556075397.db2.gz IBMFJOHLDOMDLB-UHFFFAOYSA-N 1 2 485.403 4.931 50 10 JJCALO COc1cccc(C[N@@H+]2CCc3nc(N4CCC(C)CC4)nc(Oc4ccccc4F)c3C2)c1O ZINC000034756015 569656228 /nfs/dbraw/zinc/65/62/28/569656228.db2.gz CYBWRYJESVXOIF-UHFFFAOYSA-N 1 2 478.568 4.917 50 10 JJCALO COc1cccc(C[N@H+]2CCc3nc(N4CCC(C)CC4)nc(Oc4ccccc4F)c3C2)c1O ZINC000034756015 569656230 /nfs/dbraw/zinc/65/62/30/569656230.db2.gz CYBWRYJESVXOIF-UHFFFAOYSA-N 1 2 478.568 4.917 50 10 JJCALO O=C1C(=CNCCc2c[nH]c[nH+]2)C(CSc2ccc(Cl)cc2)=NN1c1nc2ccccc2s1 ZINC000100432732 569761016 /nfs/dbraw/zinc/76/10/16/569761016.db2.gz XHMSCLBDKDIEIH-LDADJPATSA-N 1 2 495.033 4.884 50 10 JJCALO O=C1C(=CNCCc2c[nH+]c[nH]2)C(CSc2ccc(Cl)cc2)=NN1c1nc2ccccc2s1 ZINC000100432732 569761018 /nfs/dbraw/zinc/76/10/18/569761018.db2.gz XHMSCLBDKDIEIH-LDADJPATSA-N 1 2 495.033 4.884 50 10 JJCALO COc1ccc(N2CC[NH+](Cc3nc(-c4ccc(OCc5ccccc5)cc4)no3)CC2)cc1 ZINC000057427825 195341570 /nfs/dbraw/zinc/34/15/70/195341570.db2.gz ZVJWXOGIGTYTKG-UHFFFAOYSA-N 1 2 456.546 4.646 50 10 JJCALO COc1ccc(N2CC[NH+]([C@@H](C)C(=O)Nc3cc4oc5ccccc5c4cc3OC)CC2)cc1 ZINC000058133055 195365518 /nfs/dbraw/zinc/36/55/18/195365518.db2.gz VRUKYCMABFAPDY-SFHVURJKSA-N 1 2 459.546 4.752 50 10 JJCALO CN(C)c1ccc(CNC(=O)c2ccc3cc[nH+]c(N4CCN(c5ccc(F)cc5)CC4)c3c2)cc1 ZINC000065002296 522207102 /nfs/dbraw/zinc/20/71/02/522207102.db2.gz NFOHIZKFFPOWEC-UHFFFAOYSA-N 1 2 483.591 4.697 50 10 JJCALO COc1ccc(N2CCN(C(=O)CSc3[nH+]ccc4c3ccn4Cc3ccc(F)cc3)CC2)cc1 ZINC000033298377 524412565 /nfs/dbraw/zinc/41/25/65/524412565.db2.gz ZKYKHDKIYBIOBR-UHFFFAOYSA-N 1 2 490.604 4.673 50 10 JJCALO COc1ccc(N2CCN(c3[nH+]ccc4ccc(C(=O)NCc5ccccc5OC)cc43)CC2)cc1 ZINC000065002017 524438693 /nfs/dbraw/zinc/43/86/93/524438693.db2.gz BWOZRMKVHHKUQQ-UHFFFAOYSA-N 1 2 482.584 4.509 50 10 JJCALO O=C1/C(=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)SC(=S)N1CCC[NH+]1CCOCC1 ZINC000012414301 526940631 /nfs/dbraw/zinc/94/06/31/526940631.db2.gz VSXKUDCWUPEXBF-RGEXLXHISA-N 1 2 482.549 4.889 50 10 JJCALO O=C1N=C(N2CC[NH+](Cc3ccccc3)CC2)S/C1=C\c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000033343173 527044301 /nfs/dbraw/zinc/04/43/01/527044301.db2.gz VLAICYTWVMEYRQ-KQWNVCNZSA-N 1 2 474.542 4.643 50 10 JJCALO O=C1N=C(N2CC[NH+](Cc3ccccc3)CC2)S/C1=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000019855996 555513455 /nfs/dbraw/zinc/51/34/55/555513455.db2.gz VLAICYTWVMEYRQ-XQNSMLJCSA-N 1 2 474.542 4.643 50 10 JJCALO Cc1oc2ccc(O)c(C[NH+]3CCN(Cc4ccccc4)CC3)c2c1C(=O)NC1CCCCC1 ZINC000019794045 556373632 /nfs/dbraw/zinc/37/36/32/556373632.db2.gz GZVPUFUQXZHGTP-UHFFFAOYSA-N 1 2 461.606 4.827 50 10 JJCALO COc1cccc(C[N@@H+]2CCc3nc(N4CCC(C)CC4)nc(Oc4ccc(F)cc4)c3C2)c1O ZINC000034755770 569656042 /nfs/dbraw/zinc/65/60/42/569656042.db2.gz BOFCVGKYPZXTAQ-UHFFFAOYSA-N 1 2 478.568 4.917 50 10 JJCALO COc1cccc(C[N@H+]2CCc3nc(N4CCC(C)CC4)nc(Oc4ccc(F)cc4)c3C2)c1O ZINC000034755770 569656043 /nfs/dbraw/zinc/65/60/43/569656043.db2.gz BOFCVGKYPZXTAQ-UHFFFAOYSA-N 1 2 478.568 4.917 50 10 JJCALO COc1cc2c(cc1OC)C[N@H+](Cc1c(O)ccc3c(C)c(Cc4ccccc4)c(=O)oc31)CC2 ZINC000085878896 569716308 /nfs/dbraw/zinc/71/63/08/569716308.db2.gz JEHQKHLZUCYKBX-UHFFFAOYSA-N 1 2 471.553 4.973 50 10 biogenic JJCALO COc1cc2c(cc1OC)C[N@@H+](Cc1c(O)ccc3c(C)c(Cc4ccccc4)c(=O)oc31)CC2 ZINC000085878896 569716309 /nfs/dbraw/zinc/71/63/09/569716309.db2.gz JEHQKHLZUCYKBX-UHFFFAOYSA-N 1 2 471.553 4.973 50 10 biogenic JJCALO COc1ccc(C(=O)c2coc3ccc(O)c(C[N@@H+]4CCO[C@@H](c5ccccc5)C4)c23)cc1OC ZINC000218567626 569883404 /nfs/dbraw/zinc/88/34/04/569883404.db2.gz XIXHWCFMWDMIOE-AREMUKBSSA-N 1 2 473.525 4.960 50 10 JJCALO COc1ccc(C(=O)c2coc3ccc(O)c(C[N@H+]4CCO[C@@H](c5ccccc5)C4)c23)cc1OC ZINC000218567626 569883405 /nfs/dbraw/zinc/88/34/05/569883405.db2.gz XIXHWCFMWDMIOE-AREMUKBSSA-N 1 2 473.525 4.960 50 10 JJCALO Cc1ccc(/C=C/C(=O)Nc2ccc3[nH+]c(N4CCN(c5ncccn5)CC4)cc(C)c3c2)cc1 ZINC000003650069 194349475 /nfs/dbraw/zinc/34/94/75/194349475.db2.gz HHVBVRZVZZLFED-DHZHZOJOSA-N 1 2 464.573 4.620 50 10 JJCALO CCN1CCCc2cc(CN(CC[NH+]3CCOCC3)C(=S)Nc3ccc(C)c(Cl)c3)ccc21 ZINC000020729402 195209518 /nfs/dbraw/zinc/20/95/18/195209518.db2.gz OMJBGBCJSAGEMW-UHFFFAOYSA-N 1 2 487.113 4.952 50 10 JJCALO COc1ccc(N2CC[NH+]([C@@H](CNC(=O)C3(c4cccs4)CCCC3)c3ccco3)CC2)cc1 ZINC000038598213 524431578 /nfs/dbraw/zinc/43/15/78/524431578.db2.gz DMZCUBPYHSCHEY-QHCPKHFHSA-N 1 2 479.646 4.841 50 10 JJCALO CC[NH+](CC)Cc1c(O)ccc2c(-c3cc4cc(Br)ccc4oc3=O)cc(=O)oc21 ZINC000002128827 554059246 /nfs/dbraw/zinc/05/92/46/554059246.db2.gz ADXKNYOMNFURJH-UHFFFAOYSA-N 1 2 470.319 4.876 50 10 biogenic JJCALO COc1cccc2cc(-c3cc(=O)oc4c3ccc(O)c4C[N@H+]3C[C@H](C)C[C@H](C)C3)c(=O)oc21 ZINC000009109397 554897730 /nfs/dbraw/zinc/89/77/30/554897730.db2.gz HGWNUHQWPVTUAV-IYBDPMFKSA-N 1 2 461.514 4.759 50 10 biogenic JJCALO COc1cccc2cc(-c3cc(=O)oc4c3ccc(O)c4C[N@@H+]3C[C@H](C)C[C@H](C)C3)c(=O)oc21 ZINC000009109397 554897733 /nfs/dbraw/zinc/89/77/33/554897733.db2.gz HGWNUHQWPVTUAV-IYBDPMFKSA-N 1 2 461.514 4.759 50 10 biogenic JJCALO O=C1N=C(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)S/C1=C/c1ccc(O)cc1 ZINC000019948645 555565081 /nfs/dbraw/zinc/56/50/81/555565081.db2.gz HYYTXXBHKAVBIR-LYBHJNIJSA-N 1 2 455.583 4.770 50 10 JJCALO Cc1ccc(C)c(Nc2cc(N3CC[NH+](CCO)CC3)c3noc4c3c2C(=O)c2ccccc2-4)c1 ZINC000020322448 555770806 /nfs/dbraw/zinc/77/08/06/555770806.db2.gz ZKSPKXWLUGZRSO-UHFFFAOYSA-N 1 2 468.557 4.514 50 10 JJCALO O=[N+]([O-])c1cc2c(cc1[C@@H](Nc1cccc[nH+]1)c1cc(Cl)c3cccnc3c1O)OCO2 ZINC000015016971 555858352 /nfs/dbraw/zinc/85/83/52/555858352.db2.gz KLNFBRDDVBWRFP-HXUWFJFHSA-N 1 2 450.838 4.827 50 10 JJCALO CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)[C@@H](C)[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000025388459 556211560 /nfs/dbraw/zinc/21/15/60/556211560.db2.gz FQRYCOGLFDMAQP-LJQANCHMSA-N 1 2 493.629 4.750 50 10 JJCALO CC(=O)c1ccc(-c2ccc(C=C3SC(N4CC[NH+](Cc5ccccc5)CC4)=NC3=O)o2)cc1 ZINC000027020493 556270641 /nfs/dbraw/zinc/27/06/41/556270641.db2.gz PJMQOOGXJFMWJI-KOEQRZSOSA-N 1 2 471.582 4.937 50 10 JJCALO COc1ccc(N2CCN(c3[nH+]ccc4ccc(C(=O)Nc5cc(OC)cc(OC)c5)cc43)CC2)cc1 ZINC000065001940 524439049 /nfs/dbraw/zinc/43/90/49/524439049.db2.gz VBSDVLCLSLZCPL-UHFFFAOYSA-N 1 2 498.583 4.840 50 10 JJCALO O=C1/C(=C/c2ccc(-c3ccc(Br)cc3)o2)SC(=S)N1CCC[NH+]1CCOCC1 ZINC000012414306 526940467 /nfs/dbraw/zinc/94/04/67/526940467.db2.gz BNHHRBRULOEXDV-RGEXLXHISA-N 1 2 493.448 4.633 50 10 JJCALO CC1CCN(c2cc(N3CCN(c4cccc[nH+]4)CC3)c3noc4c3c2C(=O)c2ccccc2-4)CC1 ZINC000009642069 555353732 /nfs/dbraw/zinc/35/37/32/555353732.db2.gz SJSPTSYYFAGWPW-UHFFFAOYSA-N 1 2 479.584 4.997 50 10 JJCALO COc1cccc(C[N@@H+]2CCc3nc(N4CCCCC4)nc(Oc4cccc(F)c4)c3C2)c1O ZINC000034756040 569656356 /nfs/dbraw/zinc/65/63/56/569656356.db2.gz SDMPNRLEQBJTNU-UHFFFAOYSA-N 1 2 464.541 4.671 50 10 JJCALO COc1cccc(C[N@H+]2CCc3nc(N4CCCCC4)nc(Oc4cccc(F)c4)c3C2)c1O ZINC000034756040 569656357 /nfs/dbraw/zinc/65/63/57/569656357.db2.gz SDMPNRLEQBJTNU-UHFFFAOYSA-N 1 2 464.541 4.671 50 10 JJCALO COc1ccc(N2CCN(c3c(C(=O)N4CCCCC4)c[nH+]c4ccc(Cl)cc43)CC2)cc1 ZINC000072328395 569702496 /nfs/dbraw/zinc/70/24/96/569702496.db2.gz WRJIKNNUUCBVOI-UHFFFAOYSA-N 1 2 464.997 4.850 50 10 JJCALO CCC[NH+](CCC)c1ccc([C@@H]2Nc3sc4c(c3C(=O)N2)CCN(C(=O)OCC)C4)cc1 ZINC000004091833 194376882 /nfs/dbraw/zinc/37/68/82/194376882.db2.gz KRLDSBOXGPDYDK-NRFANRHFSA-N 1 2 456.612 4.743 50 10 JJCALO CCC[NH+](CCC)c1ccc([C@H]2Nc3sc4c(c3C(=O)N2)CCN(C(=O)OCC)C4)cc1 ZINC000004091835 194376901 /nfs/dbraw/zinc/37/69/01/194376901.db2.gz KRLDSBOXGPDYDK-OAQYLSRUSA-N 1 2 456.612 4.743 50 10 JJCALO CCOCCCNc1cc(N2CCN(c3cccc[nH+]3)CC2)c2noc3c2c1C(=O)c1ccccc1-3 ZINC000020857889 195232365 /nfs/dbraw/zinc/23/23/65/195232365.db2.gz FEZBGHHBFGBTIT-UHFFFAOYSA-N 1 2 483.572 4.599 50 10 JJCALO CCOc1ccccc1N1CC[NH+](Cc2cc(Br)cc(Br)c2O)CC1 ZINC000016662930 521519096 /nfs/dbraw/zinc/51/90/96/521519096.db2.gz VZLUJMKSSCKKGL-UHFFFAOYSA-N 1 2 470.205 4.638 50 10 JJCALO Oc1c(Br)cc(Br)cc1C[NH+]1CCN(c2ccc(Cl)cc2)CC1 ZINC000016662879 526324838 /nfs/dbraw/zinc/32/48/38/526324838.db2.gz RRKWDVLIPHACLC-UHFFFAOYSA-N 1 2 460.597 4.893 50 10 JJCALO COc1cccc2cc(-c3cc(=O)oc4c3ccc(O)c4C[NH+]3C[C@H](C)C[C@@H](C)C3)c(=O)oc21 ZINC000009109399 554897673 /nfs/dbraw/zinc/89/76/73/554897673.db2.gz HGWNUHQWPVTUAV-HZPDHXFCSA-N 1 2 461.514 4.759 50 10 biogenic JJCALO O=C1N=C(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)S/C1=C\c1ccc(O)cc1 ZINC000013547480 555490318 /nfs/dbraw/zinc/49/03/18/555490318.db2.gz HYYTXXBHKAVBIR-CLCOLTQESA-N 1 2 455.583 4.770 50 10 JJCALO CCOC(=O)c1c(CN(C)c2ccccc2)oc2cc(Br)c(O)c(C[NH+](C)C)c21 ZINC000020028416 555603832 /nfs/dbraw/zinc/60/38/32/555603832.db2.gz GNNXKVBVBYBWES-UHFFFAOYSA-N 1 2 461.356 4.776 50 10 JJCALO C[N@@H+](Cc1ccc(N2CCCCC2)cc1)CN1C(=O)N[C@@](C)(c2ccc3ccccc3c2)C1=O ZINC000023854927 556092778 /nfs/dbraw/zinc/09/27/78/556092778.db2.gz HOURYZVSDBZQMJ-NDEPHWFRSA-N 1 2 456.590 4.687 50 10 JJCALO C[N@H+](Cc1ccc(N2CCCCC2)cc1)CN1C(=O)N[C@@](C)(c2ccc3ccccc3c2)C1=O ZINC000023854927 556092780 /nfs/dbraw/zinc/09/27/80/556092780.db2.gz HOURYZVSDBZQMJ-NDEPHWFRSA-N 1 2 456.590 4.687 50 10 JJCALO Cc1ccc(S(=O)(=O)N2CC[NH+](Cc3cc(C(C)(C)c4ccccc4)ccc3O)CC2)cc1 ZINC000019313337 556340127 /nfs/dbraw/zinc/34/01/27/556340127.db2.gz ODUAPSDPEWKONL-UHFFFAOYSA-N 1 2 464.631 4.533 50 10 JJCALO CCN1CC[NH+](Cc2c3c(ccc2O)oc(C)c3C(=O)Nc2cccc(C(F)(F)F)c2)CC1 ZINC000019794028 556373457 /nfs/dbraw/zinc/37/34/57/556373457.db2.gz ZIEORZBTTRHPEF-UHFFFAOYSA-N 1 2 461.484 4.855 50 10 JJCALO COc1ccc(Oc2nc(N3CCC(C)CC3)nc3c2C[N@H+](Cc2cccc(OC)c2O)CC3)cc1 ZINC000034755928 569656307 /nfs/dbraw/zinc/65/63/07/569656307.db2.gz JIEGNAKFYHBURL-UHFFFAOYSA-N 1 2 490.604 4.786 50 10 JJCALO COc1ccc(Oc2nc(N3CCC(C)CC3)nc3c2C[N@@H+](Cc2cccc(OC)c2O)CC3)cc1 ZINC000034755928 569656309 /nfs/dbraw/zinc/65/63/09/569656309.db2.gz JIEGNAKFYHBURL-UHFFFAOYSA-N 1 2 490.604 4.786 50 10 JJCALO CCN(CC)C(=O)c1c[nH+]c2ccc(Cl)cc2c1N1CCN(c2ccc(OC)cc2)CC1 ZINC000072328439 569702452 /nfs/dbraw/zinc/70/24/52/569702452.db2.gz AHHGSPNRUBCANY-UHFFFAOYSA-N 1 2 452.986 4.705 50 10 JJCALO Cc1ccc(S(=O)(=O)N2CC[NH+](Cc3cc(C(C)(C)CC(C)(C)C)ccc3O)CC2)cc1 ZINC000096579756 569741705 /nfs/dbraw/zinc/74/17/05/569741705.db2.gz FIPONYDYEWGBDN-UHFFFAOYSA-N 1 2 458.668 4.921 50 10 JJCALO O=C1NC(=O)N(c2cccc(Cl)c2)C(=O)C1=CNCCC1CC[NH+](Cc2ccccc2)CC1 ZINC000102712973 569817044 /nfs/dbraw/zinc/81/70/44/569817044.db2.gz GUBPPVKQOUWEII-CJLVFECKSA-N 1 2 466.969 4.539 50 10 JJCALO CCN1CCCc2cc(CN(CC[NH+]3CCOCC3)C(=S)Nc3cccc(SC)c3)ccc21 ZINC000020729412 195209467 /nfs/dbraw/zinc/20/94/67/195209467.db2.gz SCWZEZUXVLSMDF-UHFFFAOYSA-N 1 2 484.735 4.712 50 10 JJCALO CCN1CCCc2cc(CN(CC[NH+]3CCOCC3)C(=S)Nc3c(C)cccc3C)ccc21 ZINC000020729360 195209572 /nfs/dbraw/zinc/20/95/72/195209572.db2.gz BMPUULACCPJHQA-UHFFFAOYSA-N 1 2 466.695 4.607 50 10 JJCALO CCOC(=O)c1c(C)oc2c1c([C@@H](c1cccnc1)[NH+]1CCN(C)CC1)c(O)c1ccccc21 ZINC000022456842 521400940 /nfs/dbraw/zinc/40/09/40/521400940.db2.gz PXSRGZWFGBSBAF-XMMPIXPASA-N 1 2 459.546 4.509 50 10 JJCALO CCOC(=O)c1c(C)oc2c1c([C@@H](c1cccnc1)N1CC[NH+](C)CC1)c(O)c1ccccc21 ZINC000022456842 521400947 /nfs/dbraw/zinc/40/09/47/521400947.db2.gz PXSRGZWFGBSBAF-XMMPIXPASA-N 1 2 459.546 4.509 50 10 JJCALO CCOC(=O)c1c(C)oc2c1c([C@@H](c1ccncc1)[NH+]1CCN(C)CC1)c(O)c1ccccc21 ZINC000022810511 521401569 /nfs/dbraw/zinc/40/15/69/521401569.db2.gz HELOJCCLWWZENT-XMMPIXPASA-N 1 2 459.546 4.509 50 10 JJCALO CCOC(=O)c1c(C)oc2c1c([C@@H](c1ccncc1)N1CC[NH+](C)CC1)c(O)c1ccccc21 ZINC000022810511 521401578 /nfs/dbraw/zinc/40/15/78/521401578.db2.gz HELOJCCLWWZENT-XMMPIXPASA-N 1 2 459.546 4.509 50 10 JJCALO C[NH+](C)c1ccc(-n2cccc2C=C2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)cc1 ZINC000002163193 554074904 /nfs/dbraw/zinc/07/49/04/554074904.db2.gz WMMSFWJVKVXICM-XSFVSMFZSA-N 1 2 495.402 4.977 50 10 JJCALO CCCCNc1cc(N2CCN(c3cccc[nH+]3)CC2)c2noc3c2c1C(=O)c1ccccc1-3 ZINC000009641609 555352435 /nfs/dbraw/zinc/35/24/35/555352435.db2.gz XXBHMPDIKBAILQ-UHFFFAOYSA-N 1 2 453.546 4.973 50 10 JJCALO CCCOc1ccc(/C=C2\SC(=S)N(C[NH+]3CCN(c4cccc(C)c4)CC3)C2=O)cc1 ZINC000015799742 556008013 /nfs/dbraw/zinc/00/80/13/556008013.db2.gz DNQOOOWPBFAINT-QJOMJCCJSA-N 1 2 467.660 4.765 50 10 JJCALO COc1ccc(N2CC[NH+]([C@@H](CNC(=O)c3ccc(C(F)(F)F)cc3)c3ccco3)CC2)cc1 ZINC000056946093 569593077 /nfs/dbraw/zinc/59/30/77/569593077.db2.gz QKCRYUQCMUUVNC-QFIPXVFZSA-N 1 2 473.495 4.600 50 10 JJCALO