smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(OC)c(-c2csc(N(CCC[NH+]3CCOCC3)C(=O)c3cccc([N+](=O)[O-])c3)n2)c1 ZINC000000881207 551556040 /nfs/dbraw/zinc/55/60/40/551556040.db2.gz GKNKPUBEWWXMBE-UHFFFAOYSA-N 1 2 512.588 4.105 40 5 KIBBLO O=C(c1cccc([N+](=O)[O-])c1)[C@H]1[C@@]2(C(=O)Nc3ccccc32)[C@H]2CCC[N@H+]2[C@@]12C(=O)Nc1ccc(Cl)cc12 ZINC000001316104 551640752 /nfs/dbraw/zinc/64/07/52/551640752.db2.gz RPTKCNLFCBXWBF-SSVAKIOMSA-N 1 2 528.952 4.263 40 5 KIBBLO O=C(c1cccc([N+](=O)[O-])c1)[C@H]1[C@@]2(C(=O)Nc3ccccc32)[C@H]2CCC[N@@H+]2[C@@]12C(=O)Nc1ccc(Cl)cc12 ZINC000001316104 551640749 /nfs/dbraw/zinc/64/07/49/551640749.db2.gz RPTKCNLFCBXWBF-SSVAKIOMSA-N 1 2 528.952 4.263 40 5 KIBBLO O=C(Nc1ccc(Cl)cc1)[C@H]1[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000016035252 553551989 /nfs/dbraw/zinc/55/19/89/553551989.db2.gz ZULPAKODZSFDPI-CJRSTVEYSA-N 1 2 514.925 4.402 40 5 KIBBLO O=C(Nc1ccc(Cl)cc1)[C@H]1[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000016035252 553551988 /nfs/dbraw/zinc/55/19/88/553551988.db2.gz ZULPAKODZSFDPI-CJRSTVEYSA-N 1 2 514.925 4.402 40 5 KIBBLO O=C(c1cc2c3ccccc3n3c2c(n1)c1ccccc1c3=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000020759169 553695463 /nfs/dbraw/zinc/69/54/63/553695463.db2.gz IRNVBXZPRXYYGI-UHFFFAOYSA-N 1 2 516.557 4.279 40 5 biogenic KIBBLO Cc1ccc2c(c1C)NC(=O)[C@]21[C@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@]2(C(=O)Nc3ccccc32)[C@H]2CCC[N@H+]21 ZINC000035852010 554083977 /nfs/dbraw/zinc/08/39/77/554083977.db2.gz NGFOLCMPKJGNRL-VIBZAKEUSA-N 1 2 522.561 4.226 40 5 KIBBLO Cc1ccc2c(c1C)NC(=O)[C@]21[C@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@]2(C(=O)Nc3ccccc32)[C@H]2CCC[N@@H+]21 ZINC000035852010 554083972 /nfs/dbraw/zinc/08/39/72/554083972.db2.gz NGFOLCMPKJGNRL-VIBZAKEUSA-N 1 2 522.561 4.226 40 5 KIBBLO Cc1ccc2c(c1C)NC(=O)[C@@]21[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@]2(C(=O)Nc3ccccc32)[C@H]2CCC[N@H+]21 ZINC000035852011 554083921 /nfs/dbraw/zinc/08/39/21/554083921.db2.gz NGFOLCMPKJGNRL-MYZUJYNPSA-N 1 2 522.561 4.226 40 5 KIBBLO Cc1ccc2c(c1C)NC(=O)[C@@]21[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@]2(C(=O)Nc3ccccc32)[C@H]2CCC[N@@H+]21 ZINC000035852011 554083915 /nfs/dbraw/zinc/08/39/15/554083915.db2.gz NGFOLCMPKJGNRL-MYZUJYNPSA-N 1 2 522.561 4.226 40 5 KIBBLO Cc1ccc2c(c1C)NC(=O)[C@]21[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@]2(C(=O)Nc3ccccc32)[C@H]2CCC[N@H+]21 ZINC000035852012 554083953 /nfs/dbraw/zinc/08/39/53/554083953.db2.gz NGFOLCMPKJGNRL-UOSAEKHLSA-N 1 2 522.561 4.226 40 5 KIBBLO Cc1ccc2c(c1C)NC(=O)[C@]21[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@]2(C(=O)Nc3ccccc32)[C@H]2CCC[N@@H+]21 ZINC000035852012 554083948 /nfs/dbraw/zinc/08/39/48/554083948.db2.gz NGFOLCMPKJGNRL-UOSAEKHLSA-N 1 2 522.561 4.226 40 5 KIBBLO COc1ccc(Cl)cc1N(CC(=O)NCc1ccc(-n2cc[nH+]c2)cc1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000059853483 554454409 /nfs/dbraw/zinc/45/44/09/554454409.db2.gz VDHYALKVUDYUFS-UHFFFAOYSA-N 1 2 570.027 4.263 40 5 KIBBLO COc1ccc(Cl)cc1N(CC(=O)NCc1ccccc1-n1cc[nH+]c1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000059924124 554474782 /nfs/dbraw/zinc/47/47/82/554474782.db2.gz CNTSKNWFQJIBGC-UHFFFAOYSA-N 1 2 570.027 4.263 40 5 KIBBLO O=C(Nc1ccc(Cl)cc1)[C@H]1[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@@H+]12 ZINC000063462946 554509226 /nfs/dbraw/zinc/50/92/26/554509226.db2.gz ZULPAKODZSFDPI-NEWJYFPISA-N 1 2 514.925 4.402 40 5 KIBBLO O=C(Nc1ccc(Cl)cc1)[C@H]1[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@H+]12 ZINC000063462946 554509223 /nfs/dbraw/zinc/50/92/23/554509223.db2.gz ZULPAKODZSFDPI-NEWJYFPISA-N 1 2 514.925 4.402 40 5 KIBBLO COc1ccc2c3nc(C(=O)N4CC[NH+](Cc5ccc6c(c5)OCO6)CC4)cc4c5ccccc5n(c43)c(=O)c2c1OC ZINC000070708387 553632809 /nfs/dbraw/zinc/63/28/09/553632809.db2.gz MSSOANJTNFRZLY-UHFFFAOYSA-N 1 2 576.609 4.296 40 5 biogenic KIBBLO O=C(c1cccc([N+](=O)[O-])c1)[C@@H]1[C@@]2(C(=O)Nc3ccccc32)[C@@H]2CCC[N@H+]2[C@@]12C(=O)Nc1ccc(Cl)cc12 ZINC000097954533 553823779 /nfs/dbraw/zinc/82/37/79/553823779.db2.gz RPTKCNLFCBXWBF-ZNSCEPEASA-N 1 2 528.952 4.263 40 5 KIBBLO O=C(c1cccc([N+](=O)[O-])c1)[C@@H]1[C@@]2(C(=O)Nc3ccccc32)[C@@H]2CCC[N@@H+]2[C@@]12C(=O)Nc1ccc(Cl)cc12 ZINC000097954533 553823777 /nfs/dbraw/zinc/82/37/77/553823777.db2.gz RPTKCNLFCBXWBF-ZNSCEPEASA-N 1 2 528.952 4.263 40 5 KIBBLO O=C(c1cccc([N+](=O)[O-])c1)[C@@H]1[C@@]2(C(=O)Nc3ccccc32)[C@H]2CCC[N@H+]2[C@@]12C(=O)Nc1ccc(Cl)cc12 ZINC000097954535 553823832 /nfs/dbraw/zinc/82/38/32/553823832.db2.gz RPTKCNLFCBXWBF-FJJKMLSJSA-N 1 2 528.952 4.263 40 5 KIBBLO O=C(c1cccc([N+](=O)[O-])c1)[C@@H]1[C@@]2(C(=O)Nc3ccccc32)[C@H]2CCC[N@@H+]2[C@@]12C(=O)Nc1ccc(Cl)cc12 ZINC000097954535 553823831 /nfs/dbraw/zinc/82/38/31/553823831.db2.gz RPTKCNLFCBXWBF-FJJKMLSJSA-N 1 2 528.952 4.263 40 5 KIBBLO COc1ccc([C@@H]2[NH2+][C@H](c3ccc(OC)c(Cn4cc([N+](=O)[O-])cn4)c3)[C@@H]3CCC[C@H]2C3=O)cc1Cn1cc([N+](=O)[O-])cn1 ZINC000101570278 554797679 /nfs/dbraw/zinc/79/76/79/554797679.db2.gz LRBUOYLSQVFZDL-APAYWLHNSA-N 1 2 601.620 4.381 40 5 KIBBLO COc1ccc([C@@H]2[NH2+][C@@H](c3ccc(OC)c(Cn4cc([N+](=O)[O-])cn4)c3)[C@@H]3CCC[C@H]2C3=O)cc1Cn1cc([N+](=O)[O-])cn1 ZINC000101570281 554797662 /nfs/dbraw/zinc/79/76/62/554797662.db2.gz LRBUOYLSQVFZDL-BXCBQBLLSA-N 1 2 601.620 4.381 40 5 KIBBLO O=C(c1cccc([N+](=O)[O-])c1)[C@@H]1[C@@]2(C(=O)Nc3ccc(Cl)cc32)[N@@H+]2CCC[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000102750874 555044244 /nfs/dbraw/zinc/04/42/44/555044244.db2.gz RPTKCNLFCBXWBF-OEZPAIJMSA-N 1 2 528.952 4.263 40 5 KIBBLO O=C(c1cccc([N+](=O)[O-])c1)[C@@H]1[C@@]2(C(=O)Nc3ccc(Cl)cc32)[N@H+]2CCC[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000102750874 555044239 /nfs/dbraw/zinc/04/42/39/555044239.db2.gz RPTKCNLFCBXWBF-OEZPAIJMSA-N 1 2 528.952 4.263 40 5 KIBBLO O=C(c1cccc([N+](=O)[O-])c1)[C@H]1[C@@H]2CCC[N@H+]2[C@]2(C(=O)Nc3ccc(Cl)cc32)[C@@]12C(=O)Nc1ccccc12 ZINC000103534919 555434743 /nfs/dbraw/zinc/43/47/43/555434743.db2.gz QILMXKJVQQGJMN-CCXYNAMNSA-N 1 2 528.952 4.263 40 5 KIBBLO O=C(c1cccc([N+](=O)[O-])c1)[C@H]1[C@@H]2CCC[N@@H+]2[C@]2(C(=O)Nc3ccc(Cl)cc32)[C@@]12C(=O)Nc1ccccc12 ZINC000103534919 555434741 /nfs/dbraw/zinc/43/47/41/555434741.db2.gz QILMXKJVQQGJMN-CCXYNAMNSA-N 1 2 528.952 4.263 40 5 KIBBLO O=C(c1cccc([N+](=O)[O-])c1)[C@H]1[C@@H]2CCC[N@H+]2[C@]2(C(=O)Nc3ccc(Cl)cc32)[C@]12C(=O)Nc1ccccc12 ZINC000103534921 555435167 /nfs/dbraw/zinc/43/51/67/555435167.db2.gz QILMXKJVQQGJMN-FDOTVTPFSA-N 1 2 528.952 4.263 40 5 KIBBLO O=C(c1cccc([N+](=O)[O-])c1)[C@H]1[C@@H]2CCC[N@@H+]2[C@]2(C(=O)Nc3ccc(Cl)cc32)[C@]12C(=O)Nc1ccccc12 ZINC000103534921 555435164 /nfs/dbraw/zinc/43/51/64/555435164.db2.gz QILMXKJVQQGJMN-FDOTVTPFSA-N 1 2 528.952 4.263 40 5 KIBBLO COc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H](C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)[N@@H+]2C=Cc4ccccc4[C@@H]32)cc1 ZINC000103923369 571369953 /nfs/dbraw/zinc/36/99/53/571369953.db2.gz QXBJMINUKGUESN-NGSHPTGOSA-N 1 2 544.951 4.411 40 5 KIBBLO COc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H](C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)[N@H+]2C=Cc4ccccc4[C@@H]32)cc1 ZINC000103923369 571369952 /nfs/dbraw/zinc/36/99/52/571369952.db2.gz QXBJMINUKGUESN-NGSHPTGOSA-N 1 2 544.951 4.411 40 5 KIBBLO COc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2c4ccccc4C=C[N@H+]2[C@@H]3C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000103923376 571369977 /nfs/dbraw/zinc/36/99/77/571369977.db2.gz QXBJMINUKGUESN-VPBXCIAMSA-N 1 2 544.951 4.411 40 5 KIBBLO COc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2c4ccccc4C=C[N@@H+]2[C@@H]3C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000103923376 571369976 /nfs/dbraw/zinc/36/99/76/571369976.db2.gz QXBJMINUKGUESN-VPBXCIAMSA-N 1 2 544.951 4.411 40 5 KIBBLO COc1ccccc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@@H](C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)[N@@H+]1C=Cc3ccccc3[C@@H]21 ZINC000103935677 571370359 /nfs/dbraw/zinc/37/03/59/571370359.db2.gz RNFZWLJSTLRXID-NGSHPTGOSA-N 1 2 544.951 4.411 40 5 KIBBLO COc1ccccc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@@H](C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)[N@H+]1C=Cc3ccccc3[C@@H]21 ZINC000103935677 571370357 /nfs/dbraw/zinc/37/03/57/571370357.db2.gz RNFZWLJSTLRXID-NGSHPTGOSA-N 1 2 544.951 4.411 40 5 KIBBLO COc1ccccc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1c3ccccc3C=C[N@H+]1[C@@H]2C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000103935681 571370315 /nfs/dbraw/zinc/37/03/15/571370315.db2.gz RNFZWLJSTLRXID-VPBXCIAMSA-N 1 2 544.951 4.411 40 5 KIBBLO COc1ccccc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1c3ccccc3C=C[N@@H+]1[C@@H]2C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000103935681 571370314 /nfs/dbraw/zinc/37/03/14/571370314.db2.gz RNFZWLJSTLRXID-VPBXCIAMSA-N 1 2 544.951 4.411 40 5 KIBBLO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@@H](C(=O)Nc1ccc(Cl)cc1)[N@@H+]1C=Cc3ccccc3[C@@H]21 ZINC000103986342 571370907 /nfs/dbraw/zinc/37/09/07/571370907.db2.gz DQHRRIALCJSXKU-NGSHPTGOSA-N 1 2 544.951 4.411 40 5 KIBBLO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@@H](C(=O)Nc1ccc(Cl)cc1)[N@H+]1C=Cc3ccccc3[C@@H]21 ZINC000103986342 571370906 /nfs/dbraw/zinc/37/09/06/571370906.db2.gz DQHRRIALCJSXKU-NGSHPTGOSA-N 1 2 544.951 4.411 40 5 KIBBLO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1c3ccccc3C=C[N@H+]1[C@@H]2C(=O)Nc1ccc(Cl)cc1 ZINC000103986348 571370825 /nfs/dbraw/zinc/37/08/25/571370825.db2.gz DQHRRIALCJSXKU-VPBXCIAMSA-N 1 2 544.951 4.411 40 5 KIBBLO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1c3ccccc3C=C[N@@H+]1[C@@H]2C(=O)Nc1ccc(Cl)cc1 ZINC000103986348 571370824 /nfs/dbraw/zinc/37/08/24/571370824.db2.gz DQHRRIALCJSXKU-VPBXCIAMSA-N 1 2 544.951 4.411 40 5 KIBBLO COc1ccc(Cl)cc1NC(=O)[C@@H]1[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000104014686 571371270 /nfs/dbraw/zinc/37/12/70/571371270.db2.gz JFFLXPGBKYMXLG-JBXUNAHCSA-N 1 2 544.951 4.411 40 5 KIBBLO COc1ccc(Cl)cc1NC(=O)[C@@H]1[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000104014686 571371269 /nfs/dbraw/zinc/37/12/69/571371269.db2.gz JFFLXPGBKYMXLG-JBXUNAHCSA-N 1 2 544.951 4.411 40 5 KIBBLO COc1ccc(Cl)cc1NC(=O)[C@H]1[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000104014691 571371253 /nfs/dbraw/zinc/37/12/53/571371253.db2.gz JFFLXPGBKYMXLG-CXSMSNRLSA-N 1 2 544.951 4.411 40 5 KIBBLO COc1ccc(Cl)cc1NC(=O)[C@H]1[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000104014691 571371252 /nfs/dbraw/zinc/37/12/52/571371252.db2.gz JFFLXPGBKYMXLG-CXSMSNRLSA-N 1 2 544.951 4.411 40 5 KIBBLO COc1ccc(Cl)cc1NC(=O)[C@H]1[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000104014700 571371260 /nfs/dbraw/zinc/37/12/60/571371260.db2.gz JFFLXPGBKYMXLG-ZYQDXHPFSA-N 1 2 544.951 4.411 40 5 KIBBLO COc1ccc(Cl)cc1NC(=O)[C@H]1[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000104014700 571371259 /nfs/dbraw/zinc/37/12/59/571371259.db2.gz JFFLXPGBKYMXLG-ZYQDXHPFSA-N 1 2 544.951 4.411 40 5 KIBBLO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccc(N5CCOCC5)c([N+](=O)[O-])c4)cc3n2)cc1 ZINC000105313877 571398089 /nfs/dbraw/zinc/39/80/89/571398089.db2.gz MNHNCENACDEZCY-UHFFFAOYSA-N 1 2 588.694 4.447 40 5 KIBBLO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4cc([N+](=O)[O-])ccc4N4CCOCC4)cc3n2)cc1 ZINC000112242376 571435284 /nfs/dbraw/zinc/43/52/84/571435284.db2.gz RWOOGYSQQBTASV-UHFFFAOYSA-N 1 2 588.694 4.447 40 5 KIBBLO CCOc1cc([C@@H]2Nc3ccccc3-c3c(=O)[nH]c(SCc4ccccc4)n[n+]32)cc([N+](=O)[O-])c1O ZINC000261361999 572103850 /nfs/dbraw/zinc/10/38/50/572103850.db2.gz BRRAIVUJEDWAAC-HSZRJFAPSA-O 1 2 504.548 4.414 40 5 KIBBLO CCOc1cc([C@H]2Nc3ccccc3-c3c(=O)[nH]c(SCc4ccccc4)n[n+]32)cc([N+](=O)[O-])c1O ZINC000261362001 572103825 /nfs/dbraw/zinc/10/38/25/572103825.db2.gz BRRAIVUJEDWAAC-QHCPKHFHSA-O 1 2 504.548 4.414 40 5 KIBBLO O=C1Nc2ccccc2[C@]12[C@H]([N+](=O)[O-])[C@H](c1ccc(OCc3cccc([N+](=O)[O-])c3)cc1)[C@H]1CCC[N@H+]12 ZINC000408564006 572250073 /nfs/dbraw/zinc/25/00/73/572250073.db2.gz BZJATXMPIMSNCY-BGBNXGLDSA-N 1 2 500.511 4.228 40 5 KIBBLO O=C1Nc2ccccc2[C@]12[C@H]([N+](=O)[O-])[C@H](c1ccc(OCc3cccc([N+](=O)[O-])c3)cc1)[C@H]1CCC[N@@H+]12 ZINC000408564006 572250070 /nfs/dbraw/zinc/25/00/70/572250070.db2.gz BZJATXMPIMSNCY-BGBNXGLDSA-N 1 2 500.511 4.228 40 5 KIBBLO O=C1Nc2ccccc2[C@]12C([N+](=O)[O-])[C@H](c1ccc(OCc3cccc([N+](=O)[O-])c3)cc1)[C@H]1CCC[N@H+]12 ZINC000408564006 572250069 /nfs/dbraw/zinc/25/00/69/572250069.db2.gz BZJATXMPIMSNCY-BGBNXGLDSA-N 1 2 500.511 4.228 40 5 KIBBLO O=C1Nc2ccccc2[C@]12C([N+](=O)[O-])[C@H](c1ccc(OCc3cccc([N+](=O)[O-])c3)cc1)[C@H]1CCC[N@@H+]12 ZINC000408564006 572250065 /nfs/dbraw/zinc/25/00/65/572250065.db2.gz BZJATXMPIMSNCY-BGBNXGLDSA-N 1 2 500.511 4.228 40 5 KIBBLO O=C1Nc2ccccc2[C@]12[C@H]([N+](=O)[O-])[C@@H](c1ccc(OCc3cccc([N+](=O)[O-])c3)cc1)[C@@H]1CCC[N@H+]12 ZINC000408564010 572250125 /nfs/dbraw/zinc/25/01/25/572250125.db2.gz BZJATXMPIMSNCY-CLPFNFTISA-N 1 2 500.511 4.228 40 5 KIBBLO O=C1Nc2ccccc2[C@]12[C@H]([N+](=O)[O-])[C@@H](c1ccc(OCc3cccc([N+](=O)[O-])c3)cc1)[C@@H]1CCC[N@@H+]12 ZINC000408564010 572250123 /nfs/dbraw/zinc/25/01/23/572250123.db2.gz BZJATXMPIMSNCY-CLPFNFTISA-N 1 2 500.511 4.228 40 5 KIBBLO O=C1Nc2ccccc2[C@]12C([N+](=O)[O-])[C@@H](c1ccc(OCc3cccc([N+](=O)[O-])c3)cc1)[C@@H]1CCC[N@H+]12 ZINC000408564010 572250121 /nfs/dbraw/zinc/25/01/21/572250121.db2.gz BZJATXMPIMSNCY-CLPFNFTISA-N 1 2 500.511 4.228 40 5 KIBBLO O=C1Nc2ccccc2[C@]12C([N+](=O)[O-])[C@@H](c1ccc(OCc3cccc([N+](=O)[O-])c3)cc1)[C@@H]1CCC[N@@H+]12 ZINC000408564010 572250118 /nfs/dbraw/zinc/25/01/18/572250118.db2.gz BZJATXMPIMSNCY-CLPFNFTISA-N 1 2 500.511 4.228 40 5 KIBBLO O=C1Nc2ccccc2[C@]12[C@H]([N+](=O)[O-])[C@H](c1ccc(OCc3cccc([N+](=O)[O-])c3)cc1)[C@@H]1CCC[N@H+]12 ZINC000408564012 572250149 /nfs/dbraw/zinc/25/01/49/572250149.db2.gz BZJATXMPIMSNCY-FCRYVSRXSA-N 1 2 500.511 4.228 40 5 KIBBLO O=C1Nc2ccccc2[C@]12[C@H]([N+](=O)[O-])[C@H](c1ccc(OCc3cccc([N+](=O)[O-])c3)cc1)[C@@H]1CCC[N@@H+]12 ZINC000408564012 572250147 /nfs/dbraw/zinc/25/01/47/572250147.db2.gz BZJATXMPIMSNCY-FCRYVSRXSA-N 1 2 500.511 4.228 40 5 KIBBLO O=C1Nc2ccccc2[C@]12C([N+](=O)[O-])[C@H](c1ccc(OCc3cccc([N+](=O)[O-])c3)cc1)[C@@H]1CCC[N@H+]12 ZINC000408564012 572250145 /nfs/dbraw/zinc/25/01/45/572250145.db2.gz BZJATXMPIMSNCY-FCRYVSRXSA-N 1 2 500.511 4.228 40 5 KIBBLO O=C1Nc2ccccc2[C@]12C([N+](=O)[O-])[C@H](c1ccc(OCc3cccc([N+](=O)[O-])c3)cc1)[C@@H]1CCC[N@@H+]12 ZINC000408564012 572250142 /nfs/dbraw/zinc/25/01/42/572250142.db2.gz BZJATXMPIMSNCY-FCRYVSRXSA-N 1 2 500.511 4.228 40 5 KIBBLO O=C1Nc2ccccc2[C@]12[C@H]([N+](=O)[O-])[C@@H](c1ccc(OCc3cccc([N+](=O)[O-])c3)cc1)[C@H]1CCC[N@H+]12 ZINC000408564015 572250210 /nfs/dbraw/zinc/25/02/10/572250210.db2.gz BZJATXMPIMSNCY-RAKSCHNQSA-N 1 2 500.511 4.228 40 5 KIBBLO O=C1Nc2ccccc2[C@]12[C@H]([N+](=O)[O-])[C@@H](c1ccc(OCc3cccc([N+](=O)[O-])c3)cc1)[C@H]1CCC[N@@H+]12 ZINC000408564015 572250208 /nfs/dbraw/zinc/25/02/08/572250208.db2.gz BZJATXMPIMSNCY-RAKSCHNQSA-N 1 2 500.511 4.228 40 5 KIBBLO O=C1Nc2ccccc2[C@]12C([N+](=O)[O-])[C@@H](c1ccc(OCc3cccc([N+](=O)[O-])c3)cc1)[C@H]1CCC[N@H+]12 ZINC000408564015 572250205 /nfs/dbraw/zinc/25/02/05/572250205.db2.gz BZJATXMPIMSNCY-RAKSCHNQSA-N 1 2 500.511 4.228 40 5 KIBBLO O=C1Nc2ccccc2[C@]12C([N+](=O)[O-])[C@@H](c1ccc(OCc3cccc([N+](=O)[O-])c3)cc1)[C@H]1CCC[N@@H+]12 ZINC000408564015 572250203 /nfs/dbraw/zinc/25/02/03/572250203.db2.gz BZJATXMPIMSNCY-RAKSCHNQSA-N 1 2 500.511 4.228 40 5 KIBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@H]([N+](=O)[O-])[C@@H]1c1ccc(OCc2ccc([N+](=O)[O-])cc2)c(Cl)c1 ZINC000408565110 572251879 /nfs/dbraw/zinc/25/18/79/572251879.db2.gz BFGQOVFZSXJJCI-RHLLLVCUSA-N 1 2 508.918 4.395 40 5 KIBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@@H]1c1ccc(OCc2ccc([N+](=O)[O-])cc2)c(Cl)c1 ZINC000408565110 572251876 /nfs/dbraw/zinc/25/18/76/572251876.db2.gz BFGQOVFZSXJJCI-RHLLLVCUSA-N 1 2 508.918 4.395 40 5 KIBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@@H]([N+](=O)[O-])[C@H]1c1ccc(OCc2ccc([N+](=O)[O-])cc2)c(Cl)c1 ZINC000408565112 572251861 /nfs/dbraw/zinc/25/18/61/572251861.db2.gz BFGQOVFZSXJJCI-RTFLAGNKSA-N 1 2 508.918 4.395 40 5 KIBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@H]1c1ccc(OCc2ccc([N+](=O)[O-])cc2)c(Cl)c1 ZINC000408565112 572251857 /nfs/dbraw/zinc/25/18/57/572251857.db2.gz BFGQOVFZSXJJCI-RTFLAGNKSA-N 1 2 508.918 4.395 40 5 KIBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@@H]([N+](=O)[O-])[C@@H]1c1ccc(OCc2ccc([N+](=O)[O-])cc2)c(Cl)c1 ZINC000408565114 572251848 /nfs/dbraw/zinc/25/18/48/572251848.db2.gz BFGQOVFZSXJJCI-VIQOPKQKSA-N 1 2 508.918 4.395 40 5 KIBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@@H]1c1ccc(OCc2ccc([N+](=O)[O-])cc2)c(Cl)c1 ZINC000408565114 572251845 /nfs/dbraw/zinc/25/18/45/572251845.db2.gz BFGQOVFZSXJJCI-VIQOPKQKSA-N 1 2 508.918 4.395 40 5 KIBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@H]([N+](=O)[O-])[C@H]1c1ccc(OCc2ccc([N+](=O)[O-])cc2)c(Cl)c1 ZINC000408565115 572251761 /nfs/dbraw/zinc/25/17/61/572251761.db2.gz BFGQOVFZSXJJCI-XUCOSSOOSA-N 1 2 508.918 4.395 40 5 KIBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@H]1c1ccc(OCc2ccc([N+](=O)[O-])cc2)c(Cl)c1 ZINC000408565115 572251760 /nfs/dbraw/zinc/25/17/60/572251760.db2.gz BFGQOVFZSXJJCI-XUCOSSOOSA-N 1 2 508.918 4.395 40 5 KIBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@H]([N+](=O)[O-])[C@@H]1c1ccc(OCc2cccc([N+](=O)[O-])c2)c(Cl)c1 ZINC000408567314 572254274 /nfs/dbraw/zinc/25/42/74/572254274.db2.gz QWUSITZBKCBFET-RHLLLVCUSA-N 1 2 508.918 4.395 40 5 KIBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@@H]1c1ccc(OCc2cccc([N+](=O)[O-])c2)c(Cl)c1 ZINC000408567314 572254272 /nfs/dbraw/zinc/25/42/72/572254272.db2.gz QWUSITZBKCBFET-RHLLLVCUSA-N 1 2 508.918 4.395 40 5 KIBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@@H]([N+](=O)[O-])[C@H]1c1ccc(OCc2cccc([N+](=O)[O-])c2)c(Cl)c1 ZINC000408567315 572254337 /nfs/dbraw/zinc/25/43/37/572254337.db2.gz QWUSITZBKCBFET-RTFLAGNKSA-N 1 2 508.918 4.395 40 5 KIBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@H]1c1ccc(OCc2cccc([N+](=O)[O-])c2)c(Cl)c1 ZINC000408567315 572254335 /nfs/dbraw/zinc/25/43/35/572254335.db2.gz QWUSITZBKCBFET-RTFLAGNKSA-N 1 2 508.918 4.395 40 5 KIBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@@H]([N+](=O)[O-])[C@@H]1c1ccc(OCc2cccc([N+](=O)[O-])c2)c(Cl)c1 ZINC000408567318 572254356 /nfs/dbraw/zinc/25/43/56/572254356.db2.gz QWUSITZBKCBFET-VIQOPKQKSA-N 1 2 508.918 4.395 40 5 KIBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@@H]1c1ccc(OCc2cccc([N+](=O)[O-])c2)c(Cl)c1 ZINC000408567318 572254355 /nfs/dbraw/zinc/25/43/55/572254355.db2.gz QWUSITZBKCBFET-VIQOPKQKSA-N 1 2 508.918 4.395 40 5 KIBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@H]([N+](=O)[O-])[C@H]1c1ccc(OCc2cccc([N+](=O)[O-])c2)c(Cl)c1 ZINC000408567320 572254310 /nfs/dbraw/zinc/25/43/10/572254310.db2.gz QWUSITZBKCBFET-XUCOSSOOSA-N 1 2 508.918 4.395 40 5 KIBBLO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@H]1c1ccc(OCc2cccc([N+](=O)[O-])c2)c(Cl)c1 ZINC000408567320 572254308 /nfs/dbraw/zinc/25/43/08/572254308.db2.gz QWUSITZBKCBFET-XUCOSSOOSA-N 1 2 508.918 4.395 40 5 KIBBLO COc1cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000408569930 572256044 /nfs/dbraw/zinc/25/60/44/572256044.db2.gz KHPPLDJCNMLIOI-BWBSTZKSSA-N 1 2 538.944 4.404 40 5 KIBBLO COc1cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000408569931 572256027 /nfs/dbraw/zinc/25/60/27/572256027.db2.gz KHPPLDJCNMLIOI-LCILEWSWSA-N 1 2 538.944 4.404 40 5 KIBBLO COc1cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000408569932 572256049 /nfs/dbraw/zinc/25/60/49/572256049.db2.gz KHPPLDJCNMLIOI-MMOZRLFVSA-N 1 2 538.944 4.404 40 5 KIBBLO COc1cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000408569933 572256154 /nfs/dbraw/zinc/25/61/54/572256154.db2.gz KHPPLDJCNMLIOI-RRHKGSKTSA-N 1 2 538.944 4.404 40 5 KIBBLO