smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000013451958 524052166 /nfs/dbraw/zinc/05/21/66/524052166.db2.gz JPBFCSXOXUSSAX-DEOSSOPVSA-N 1 2 448.563 3.858 40 30 IHEBLO CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc([NH+](CC)CC)cc1 ZINC000032503090 556538265 /nfs/dbraw/zinc/53/82/65/556538265.db2.gz ONDKBGONSMTOLA-YTCPRFGJSA-N 1 2 437.631 3.570 40 30 IHEBLO C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@@H]2c1ccc(O)c(Br)c1 ZINC000261362938 569315664 /nfs/dbraw/zinc/31/56/64/569315664.db2.gz NSILRLIQLVFOMI-KRWDZBQOSA-O 1 2 444.334 3.855 40 30 IHEBLO C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@H]2c1ccc(O)c(Br)c1 ZINC000261362941 557125858 /nfs/dbraw/zinc/12/58/58/557125858.db2.gz NSILRLIQLVFOMI-QGZVFWFLSA-O 1 2 444.334 3.855 40 30 IHEBLO C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1ccc(OCC)cc1 ZINC000261363362 568922511 /nfs/dbraw/zinc/92/25/11/568922511.db2.gz GYMMDGDSVSXLJI-QFIPXVFZSA-O 1 2 435.529 3.727 40 30 IHEBLO CCOCCC/[NH+]=C1\Sc2nc3cc4c(cc3cc2CN1C[C@@H]1CCCO1)OCO4 ZINC000013511131 521678417 /nfs/dbraw/zinc/67/84/17/521678417.db2.gz NPGCGFSAPUXMNR-ANZZGNCFSA-N 1 2 429.542 3.833 40 30 IHEBLO CCCCCCCCCCn1c(C[N@@H+]2CCCC[C@H]2C)nc2c1c(=O)n(C)c(=O)n2C ZINC000101461925 557292733 /nfs/dbraw/zinc/29/27/33/557292733.db2.gz PSXSCOQGPRDUHK-LJQANCHMSA-N 1 2 431.625 3.949 40 30 IHEBLO CCCCCCCCCCn1c(C[N@H+]2CCCC[C@H]2C)nc2c1c(=O)n(C)c(=O)n2C ZINC000101461925 557292738 /nfs/dbraw/zinc/29/27/38/557292738.db2.gz PSXSCOQGPRDUHK-LJQANCHMSA-N 1 2 431.625 3.949 40 30 IHEBLO COc1c(C[N@@H+]2CCCC[C@H]2c2cc(Nc3ccc(C#N)nc3)nc(C)n2)c(C)nn1C ZINC000585294656 568632942 /nfs/dbraw/zinc/63/29/42/568632942.db2.gz TVKWCSQOUKECGP-NRFANRHFSA-N 1 2 432.532 3.573 40 30 IHEBLO COc1c(C[N@H+]2CCCC[C@H]2c2cc(Nc3ccc(C#N)nc3)nc(C)n2)c(C)nn1C ZINC000585294656 568632943 /nfs/dbraw/zinc/63/29/43/568632943.db2.gz TVKWCSQOUKECGP-NRFANRHFSA-N 1 2 432.532 3.573 40 30 IHEBLO C=CCOc1ccc([C@@H]2N(C(=O)CC)c3ccccc3-c3c(=O)[nH]c(SC)n[n+]32)cc1 ZINC000261363305 569315787 /nfs/dbraw/zinc/31/57/87/569315787.db2.gz GQVQEBJDPMIKON-JOCHJYFZSA-O 1 2 435.529 3.727 40 30 IHEBLO C#CCN(Cc1ccco1)c1nc(N2CCCC2)nc2c1C[N@H+](Cc1ccccc1)CC2 ZINC000019014185 568852734 /nfs/dbraw/zinc/85/27/34/568852734.db2.gz MZUMBASAHOQDEP-UHFFFAOYSA-N 1 2 427.552 3.868 40 30 IHEBLO C#CCN(Cc1ccco1)c1nc(N2CCCC2)nc2c1C[N@@H+](Cc1ccccc1)CC2 ZINC000019014185 568852735 /nfs/dbraw/zinc/85/27/35/568852735.db2.gz MZUMBASAHOQDEP-UHFFFAOYSA-N 1 2 427.552 3.868 40 30 IHEBLO C=CCOc1ccc([C@H]2N(C(=O)CC)c3ccccc3-c3c(=O)[nH]c(SC)n[n+]32)cc1 ZINC000261363306 569315801 /nfs/dbraw/zinc/31/58/01/569315801.db2.gz GQVQEBJDPMIKON-QFIPXVFZSA-O 1 2 435.529 3.727 40 30 IHEBLO O=[N+]([O-])c1cccc(C=CC=[NH+]n2cnnc2N=NC=CCc2cccc([N+](=O)[O-])c2)c1 ZINC000016399720 556605245 /nfs/dbraw/zinc/60/52/45/556605245.db2.gz UADAPPGPBCCGPC-JOURDZTJSA-N 1 2 432.400 3.753 40 30 IHEBLO CCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@]21C(=O)Nc2ccc(F)cc21 ZINC000261363263 568733100 /nfs/dbraw/zinc/73/31/00/568733100.db2.gz QLCURFOXHVFQFE-QFIPXVFZSA-O 1 2 438.508 3.637 40 30 IHEBLO C=CCSc1n[n+]2c(c(=O)[nH]1)-c1cc(Br)ccc1N[C@H]2c1cccc(O)c1 ZINC000261366248 569316004 /nfs/dbraw/zinc/31/60/04/569316004.db2.gz YHVFPPHWUFUQGA-QGZVFWFLSA-O 1 2 444.334 3.855 40 30 IHEBLO C=CCNC(=O)[C@@]1(Cc2ccc(-c3cccs3)cc2)C[N@H+](Cc2ccccn2)CCO1 ZINC000019016019 568853168 /nfs/dbraw/zinc/85/31/68/568853168.db2.gz DFCSDZQNVNOOJT-RUZDIDTESA-N 1 2 433.577 3.926 40 30 IHEBLO C=CCNC(=O)[C@@]1(Cc2ccc(-c3cccs3)cc2)C[N@@H+](Cc2ccccn2)CCO1 ZINC000019016019 568853169 /nfs/dbraw/zinc/85/31/69/568853169.db2.gz DFCSDZQNVNOOJT-RUZDIDTESA-N 1 2 433.577 3.926 40 30 IHEBLO C=CCOc1ccc([C@H]2N(C(C)=O)c3ccccc3-c3c(=O)[nH]c(SCC)n[n+]32)cc1 ZINC000261364680 568922486 /nfs/dbraw/zinc/92/24/86/568922486.db2.gz MWJOARDAXMVTFQ-QFIPXVFZSA-O 1 2 435.529 3.727 40 30 IHEBLO C[NH+]=C(Nc1cccc(F)c1)S[C@H]1CC(=O)N(c2ccc(Br)cc2)C1=O ZINC000013370877 523668209 /nfs/dbraw/zinc/66/82/09/523668209.db2.gz BETINAJYWVEFSW-HNNXBMFYSA-N 1 2 436.306 3.860 40 30 IHEBLO C=CCn1c2ccccc2[nH+]c1N1CCC(C(=O)NCc2cc(OC)cc(OC)c2)CC1 ZINC000012116490 519267136 /nfs/dbraw/zinc/26/71/36/519267136.db2.gz FORAKGCQYWHSOU-UHFFFAOYSA-N 1 2 434.540 3.772 40 30 IHEBLO CCc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000013451959 524033687 /nfs/dbraw/zinc/03/36/87/524033687.db2.gz JPBFCSXOXUSSAX-XMMPIXPASA-N 1 2 448.563 3.858 40 30 IHEBLO Cc1c2c(cc3c1OCN(CCC[NH+]1CCOCC1)C3)C(=O)/C(=C/c1ccc(F)cc1)O2 ZINC000094156257 525932328 /nfs/dbraw/zinc/93/23/28/525932328.db2.gz BWWDTRXVNNBRMW-XKZIYDEJSA-N 1 2 438.499 3.625 40 30 IHEBLO CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc([NH+](CC)CC)cc1 ZINC000032503094 556538308 /nfs/dbraw/zinc/53/83/08/556538308.db2.gz ONDKBGONSMTOLA-NJOYMBDGSA-N 1 2 437.631 3.570 40 30 IHEBLO C=CCNC(=O)CCc1c(C)nc2cc([C@@H]3CCC[N@H+](C[C@H]4CC=CCC4)C3)[nH]n2c1=O ZINC000257249850 568921917 /nfs/dbraw/zinc/92/19/17/568921917.db2.gz JJZRFZFCDWCGLK-VQTJNVASSA-N 1 2 437.588 3.514 40 30 IHEBLO C=CCNC(=O)CCc1c(C)nc2cc([C@@H]3CCC[N@@H+](C[C@H]4CC=CCC4)C3)[nH]n2c1=O ZINC000257249850 568921918 /nfs/dbraw/zinc/92/19/18/568921918.db2.gz JJZRFZFCDWCGLK-VQTJNVASSA-N 1 2 437.588 3.514 40 30 IHEBLO CCCCCCCCCCn1c(C[N@@H+]2CCCC[C@@H]2C)nc2c1c(=O)n(C)c(=O)n2C ZINC000101461923 557292683 /nfs/dbraw/zinc/29/26/83/557292683.db2.gz PSXSCOQGPRDUHK-IBGZPJMESA-N 1 2 431.625 3.949 40 30 IHEBLO CCCCCCCCCCn1c(C[N@H+]2CCCC[C@@H]2C)nc2c1c(=O)n(C)c(=O)n2C ZINC000101461923 557292687 /nfs/dbraw/zinc/29/26/87/557292687.db2.gz PSXSCOQGPRDUHK-IBGZPJMESA-N 1 2 431.625 3.949 40 30 IHEBLO C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1ccc(OCC)cc1 ZINC000261363361 569315811 /nfs/dbraw/zinc/31/58/11/569315811.db2.gz GYMMDGDSVSXLJI-JOCHJYFZSA-O 1 2 435.529 3.727 40 30 IHEBLO Cc1cc(C)nc(NC(=NC(=S)Nc2cccc(Cl)c2C)NCCc2c[nH]c[nH+]2)n1 ZINC000014729874 556436468 /nfs/dbraw/zinc/43/64/68/556436468.db2.gz LNNBCTNFHIGCKA-UHFFFAOYSA-N 1 2 442.980 3.776 40 30 IHEBLO C[NH+]=C(Nc1cccc(F)c1)S[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1=O ZINC000100567300 557115077 /nfs/dbraw/zinc/11/50/77/557115077.db2.gz BETINAJYWVEFSW-OAHLLOKOSA-N 1 2 436.306 3.860 40 30 IHEBLO CCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@]21C(=O)Nc2ccc(Cl)cc21 ZINC000261365512 569315883 /nfs/dbraw/zinc/31/58/83/569315883.db2.gz SWAFRPVLHRHMJF-NRFANRHFSA-O 1 2 440.936 3.761 40 30 IHEBLO Cc1c2c(cc3c1OCN(CCC[NH+]1CCOCC1)C3)C(=O)/C(=C/c1cccs1)O2 ZINC000032502163 569461920 /nfs/dbraw/zinc/46/19/20/569461920.db2.gz GTVZTWOCDFXPMH-MOSHPQCFSA-N 1 2 426.538 3.547 40 30 IHEBLO N#Cc1ccc(Nc2cnc([C@@H]3CCCC[N@@H+]3Cc3cnn(C4CCCC4)c3)cn2)cn1 ZINC000585294875 569583123 /nfs/dbraw/zinc/58/31/23/569583123.db2.gz VSFKVTMRZINJNX-QHCPKHFHSA-N 1 2 428.544 4.526 40 30 IHEBLO N#Cc1ccc(Nc2cnc([C@@H]3CCCC[N@H+]3Cc3cnn(C4CCCC4)c3)cn2)cn1 ZINC000585294875 569583124 /nfs/dbraw/zinc/58/31/24/569583124.db2.gz VSFKVTMRZINJNX-QHCPKHFHSA-N 1 2 428.544 4.526 40 30 IHEBLO CC[NH+]=C(Nc1ccc(C(=O)OC)cc1)S[C@H]1CC(=O)N(c2cccc(Cl)c2)C1=O ZINC000012411856 556404298 /nfs/dbraw/zinc/40/42/98/556404298.db2.gz YXBXHHRXRBVRAS-KRWDZBQOSA-N 1 2 445.928 3.789 40 30 IHEBLO N#Cc1ccc(CNC(=O)[C@@H]2Cc3[nH]c[nH+]c3CN2Cc2ccc(C(F)(F)F)cc2)cc1 ZINC000015676334 560094630 /nfs/dbraw/zinc/09/46/30/560094630.db2.gz JGLHGMJOXBDZTE-NRFANRHFSA-N 1 2 439.441 3.543 40 30 biogenic,in-vitro IHEBLO N#Cc1ccc(CNC(=O)[C@@H]2Cc3[nH+]c[nH]c3CN2Cc2ccc(C(F)(F)F)cc2)cc1 ZINC000015676334 560094632 /nfs/dbraw/zinc/09/46/32/560094632.db2.gz JGLHGMJOXBDZTE-NRFANRHFSA-N 1 2 439.441 3.543 40 30 biogenic,in-vitro IHEBLO Cc1ccc(-c2noc([C@@H]3Cc4[nH]c[nH+]c4CN3C(=O)Nc3cccc(C#N)c3)n2)cc1 ZINC000015675818 560094905 /nfs/dbraw/zinc/09/49/05/560094905.db2.gz YPUKHQYBWQTYSX-FQEVSTJZSA-N 1 2 425.452 3.971 40 30 biogenic,in-vitro IHEBLO Cc1ccc(-c2noc([C@@H]3Cc4[nH+]c[nH]c4CN3C(=O)Nc3cccc(C#N)c3)n2)cc1 ZINC000015675818 560094907 /nfs/dbraw/zinc/09/49/07/560094907.db2.gz YPUKHQYBWQTYSX-FQEVSTJZSA-N 1 2 425.452 3.971 40 30 biogenic,in-vitro IHEBLO N#Cc1cccc(C[N@@H+]2C[C@H](O)C[C@H]2c2nc(-c3ccc(OC(F)(F)F)cc3)no2)c1 ZINC000015674240 560230902 /nfs/dbraw/zinc/23/09/02/560230902.db2.gz LAAXWWPWNFDFTH-AEFFLSMTSA-N 1 2 430.386 3.815 40 30 biogenic,in-vitro IHEBLO N#Cc1cccc(C[N@H+]2C[C@H](O)C[C@H]2c2nc(-c3ccc(OC(F)(F)F)cc3)no2)c1 ZINC000015674240 560230903 /nfs/dbraw/zinc/23/09/03/560230903.db2.gz LAAXWWPWNFDFTH-AEFFLSMTSA-N 1 2 430.386 3.815 40 30 biogenic,in-vitro IHEBLO C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@H]2c1cc(OC)c(O)cc1Cl ZINC000261365735 569315936 /nfs/dbraw/zinc/31/59/36/569315936.db2.gz UYXOUMRYDFWNES-GOSISDBHSA-O 1 2 429.909 3.755 40 30 IHEBLO C=CCOc1ccc([C@H]2N(C(C)=O)c3ccccc3-c3c(=O)[nH]c(SCC=C)n[n+]32)cc1 ZINC000261366373 569315975 /nfs/dbraw/zinc/31/59/75/569315975.db2.gz ZGNVXLXPPYUSLO-QHCPKHFHSA-O 1 2 447.540 3.893 40 30 IHEBLO O=C(/C=N/c1c2ccccc2nc2ccccc21)C[N@@H+]1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 ZINC000072408208 557401484 /nfs/dbraw/zinc/40/14/84/557401484.db2.gz CMKKKQIYPVTQRC-SHXOUDANSA-N 1 2 436.515 3.940 40 30 IHEBLO O=C(/C=N/c1c2ccccc2nc2ccccc21)C[N@H+]1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 ZINC000072408208 557401485 /nfs/dbraw/zinc/40/14/85/557401485.db2.gz CMKKKQIYPVTQRC-SHXOUDANSA-N 1 2 436.515 3.940 40 30 IHEBLO C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@H]2c1cc(Cl)c(O)c(OC)c1 ZINC000261361611 569315478 /nfs/dbraw/zinc/31/54/78/569315478.db2.gz AGAQSPLDMKLWIU-GOSISDBHSA-O 1 2 429.909 3.755 40 30 IHEBLO C=CCNC(=O)[C@]1(Cc2ccc(-c3cccs3)cc2)C[N@H+](Cc2ccccn2)CCO1 ZINC000019016021 568852950 /nfs/dbraw/zinc/85/29/50/568852950.db2.gz DFCSDZQNVNOOJT-VWLOTQADSA-N 1 2 433.577 3.926 40 30 IHEBLO C=CCNC(=O)[C@]1(Cc2ccc(-c3cccs3)cc2)C[N@@H+](Cc2ccccn2)CCO1 ZINC000019016021 568852951 /nfs/dbraw/zinc/85/29/51/568852951.db2.gz DFCSDZQNVNOOJT-VWLOTQADSA-N 1 2 433.577 3.926 40 30 IHEBLO C=CCNC(=O)[C@@]1(Cc2ccc(-c3cccs3)cc2)C[N@H+](Cc2cccnc2)CCO1 ZINC000019016023 568853363 /nfs/dbraw/zinc/85/33/63/568853363.db2.gz GRAYIKZTFXQMBQ-RUZDIDTESA-N 1 2 433.577 3.926 40 30 IHEBLO C=CCNC(=O)[C@@]1(Cc2ccc(-c3cccs3)cc2)C[N@@H+](Cc2cccnc2)CCO1 ZINC000019016023 568853364 /nfs/dbraw/zinc/85/33/64/568853364.db2.gz GRAYIKZTFXQMBQ-RUZDIDTESA-N 1 2 433.577 3.926 40 30 IHEBLO C=CCNC(=O)[C@]1(Cc2ccc(-c3cccc(C)c3)cc2)C[N@H+](Cc2cnn(C)c2)CCO1 ZINC000019235378 568853633 /nfs/dbraw/zinc/85/36/33/568853633.db2.gz GFEBTDKYRHTVAZ-MHZLTWQESA-N 1 2 444.579 3.511 40 30 IHEBLO C=CCNC(=O)[C@]1(Cc2ccc(-c3cccc(C)c3)cc2)C[N@@H+](Cc2cnn(C)c2)CCO1 ZINC000019235378 568853637 /nfs/dbraw/zinc/85/36/37/568853637.db2.gz GFEBTDKYRHTVAZ-MHZLTWQESA-N 1 2 444.579 3.511 40 30 IHEBLO O[C@@]1(c2ccc(OC(F)F)cc2)CS/C(=N/c2cccnc2)N1CCCn1cc[nH+]c1 ZINC000009540556 569297176 /nfs/dbraw/zinc/29/71/76/569297176.db2.gz ZKDUYPYFYBIDLB-NBHLSZMOSA-N 1 2 445.495 3.851 40 30 IHEBLO CCCCCCCCCn1c(C[N@H+](C)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C ZINC000001849201 555720549 /nfs/dbraw/zinc/72/05/49/555720549.db2.gz QIQRGKDSTKHGRE-UHFFFAOYSA-N 1 2 439.604 3.816 40 30 IHEBLO CCCCCCCCCn1c(C[N@@H+](C)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C ZINC000001849201 555720551 /nfs/dbraw/zinc/72/05/51/555720551.db2.gz QIQRGKDSTKHGRE-UHFFFAOYSA-N 1 2 439.604 3.816 40 30 IHEBLO CC[NH+](CC)c1ccc(NC=C2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc1 ZINC000408741338 556213864 /nfs/dbraw/zinc/21/38/64/556213864.db2.gz LHFJOFPFDYCVSW-ZMPUUUETSA-N 1 2 428.945 3.953 40 30 IHEBLO C=CCNC(=O)CCc1c(C)nc2cc([C@H]3CCC[N@H+](C[C@H]4CC=CCC4)C3)[nH]n2c1=O ZINC000257249848 568921945 /nfs/dbraw/zinc/92/19/45/568921945.db2.gz JJZRFZFCDWCGLK-PMACEKPBSA-N 1 2 437.588 3.514 40 30 IHEBLO C=CCNC(=O)CCc1c(C)nc2cc([C@H]3CCC[N@@H+](C[C@H]4CC=CCC4)C3)[nH]n2c1=O ZINC000257249848 568921946 /nfs/dbraw/zinc/92/19/46/568921946.db2.gz JJZRFZFCDWCGLK-PMACEKPBSA-N 1 2 437.588 3.514 40 30 IHEBLO C=CCNC(=O)CCc1c(C)nc2cc([C@@H]3CCC[N@H+](C[C@@H]4CC=CCC4)C3)[nH]n2c1=O ZINC000257249851 568921964 /nfs/dbraw/zinc/92/19/64/568921964.db2.gz JJZRFZFCDWCGLK-WOJBJXKFSA-N 1 2 437.588 3.514 40 30 IHEBLO C=CCNC(=O)CCc1c(C)nc2cc([C@@H]3CCC[N@@H+](C[C@@H]4CC=CCC4)C3)[nH]n2c1=O ZINC000257249851 568921965 /nfs/dbraw/zinc/92/19/65/568921965.db2.gz JJZRFZFCDWCGLK-WOJBJXKFSA-N 1 2 437.588 3.514 40 30 IHEBLO Cc1cc(C)nc(NC(=NC(=S)Nc2ccc(C)c(Cl)c2)NCCc2c[nH]c[nH+]2)n1 ZINC000014729887 556436261 /nfs/dbraw/zinc/43/62/61/556436261.db2.gz BFHIJAMKAVURBG-UHFFFAOYSA-N 1 2 442.980 3.776 40 30 IHEBLO CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc([NH+](CC)CC)cc1 ZINC000032503088 556538368 /nfs/dbraw/zinc/53/83/68/556538368.db2.gz ONDKBGONSMTOLA-QZDOXPCSSA-N 1 2 437.631 3.570 40 30 IHEBLO CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc([NH+](CC)CC)cc1 ZINC000032503092 556538374 /nfs/dbraw/zinc/53/83/74/556538374.db2.gz ONDKBGONSMTOLA-QSDHIIRHSA-N 1 2 437.631 3.570 40 30 IHEBLO O=[N+]([O-])c1ccc(N2CCOCC2)c(C=[NH+]Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 ZINC000409096045 556953128 /nfs/dbraw/zinc/95/31/28/556953128.db2.gz JLJHJNLGOQGMNT-JJFYIABZSA-N 1 2 439.350 3.804 40 30 IHEBLO Cc1cccc(-c2noc([C@@H]3Cc4[nH]c[nH+]c4CN3C(=O)Nc3cccc(C#N)c3)n2)c1 ZINC000015675889 560095609 /nfs/dbraw/zinc/09/56/09/560095609.db2.gz AUQIDCMAKQHBDY-FQEVSTJZSA-N 1 2 425.452 3.971 40 30 biogenic,in-vitro IHEBLO Cc1cccc(-c2noc([C@@H]3Cc4[nH+]c[nH]c4CN3C(=O)Nc3cccc(C#N)c3)n2)c1 ZINC000015675889 560095611 /nfs/dbraw/zinc/09/56/11/560095611.db2.gz AUQIDCMAKQHBDY-FQEVSTJZSA-N 1 2 425.452 3.971 40 30 biogenic,in-vitro IHEBLO COc1cc2c(cc1C[N@@H+]1CCC[C@H]1c1ccnc(Nc3ccc(C#N)nc3)n1)OCO2 ZINC000585293025 568632933 /nfs/dbraw/zinc/63/29/33/568632933.db2.gz CATDRZPBHYINJE-IBGZPJMESA-N 1 2 430.468 3.561 40 30 IHEBLO COc1cc2c(cc1C[N@H+]1CCC[C@H]1c1ccnc(Nc3ccc(C#N)nc3)n1)OCO2 ZINC000585293025 568632934 /nfs/dbraw/zinc/63/29/34/568632934.db2.gz CATDRZPBHYINJE-IBGZPJMESA-N 1 2 430.468 3.561 40 30 IHEBLO C=CCNC(=O)[C@]1(Cc2ccc(-c3cccs3)cc2)C[N@H+](Cc2ccncc2)CCO1 ZINC000019016028 568852755 /nfs/dbraw/zinc/85/27/55/568852755.db2.gz WKEYWKFFLMPDLM-VWLOTQADSA-N 1 2 433.577 3.926 40 30 IHEBLO C=CCNC(=O)[C@]1(Cc2ccc(-c3cccs3)cc2)C[N@@H+](Cc2ccncc2)CCO1 ZINC000019016028 568852756 /nfs/dbraw/zinc/85/27/56/568852756.db2.gz WKEYWKFFLMPDLM-VWLOTQADSA-N 1 2 433.577 3.926 40 30 IHEBLO COc1cc2c(cc1C[N@@H+]1CCC[C@@H]1c1ccnc(Nc3ccc(C#N)nc3)n1)OCO2 ZINC000585293026 568632946 /nfs/dbraw/zinc/63/29/46/568632946.db2.gz CATDRZPBHYINJE-LJQANCHMSA-N 1 2 430.468 3.561 40 30 IHEBLO COc1cc2c(cc1C[N@H+]1CCC[C@@H]1c1ccnc(Nc3ccc(C#N)nc3)n1)OCO2 ZINC000585293026 568632947 /nfs/dbraw/zinc/63/29/47/568632947.db2.gz CATDRZPBHYINJE-LJQANCHMSA-N 1 2 430.468 3.561 40 30 IHEBLO N#Cc1ccc(Nc2cnc([C@H]3CCCC[N@@H+]3Cc3cnn(C4CCCC4)c3)cn2)cn1 ZINC000585294869 569583119 /nfs/dbraw/zinc/58/31/19/569583119.db2.gz VSFKVTMRZINJNX-HSZRJFAPSA-N 1 2 428.544 4.526 40 30 IHEBLO N#Cc1ccc(Nc2cnc([C@H]3CCCC[N@H+]3Cc3cnn(C4CCCC4)c3)cn2)cn1 ZINC000585294869 569583120 /nfs/dbraw/zinc/58/31/20/569583120.db2.gz VSFKVTMRZINJNX-HSZRJFAPSA-N 1 2 428.544 4.526 40 30 IHEBLO CCNC(=S)[NH+]=C(NCCc1c[nH]c2ccc(Cl)cc12)Nc1nc(C)cc(C)n1 ZINC000014729896 556436367 /nfs/dbraw/zinc/43/63/67/556436367.db2.gz DWVOPDQLFVYKSQ-UHFFFAOYSA-N 1 2 429.981 3.723 40 30 IHEBLO C=CCNC(=O)[C@@]1(Cc2ccc(-c3cccc(C)c3)cc2)C[N@H+](Cc2cnn(C)c2)CCO1 ZINC000019235379 568853760 /nfs/dbraw/zinc/85/37/60/568853760.db2.gz GFEBTDKYRHTVAZ-HHHXNRCGSA-N 1 2 444.579 3.511 40 30 IHEBLO C=CCNC(=O)[C@@]1(Cc2ccc(-c3cccc(C)c3)cc2)C[N@@H+](Cc2cnn(C)c2)CCO1 ZINC000019235379 568853761 /nfs/dbraw/zinc/85/37/61/568853761.db2.gz GFEBTDKYRHTVAZ-HHHXNRCGSA-N 1 2 444.579 3.511 40 30 IHEBLO CC[NH+]=C(Nc1ccc(C(=O)OC)cc1)S[C@@H]1CC(=O)N(c2cccc(Cl)c2)C1=O ZINC000105532488 568917950 /nfs/dbraw/zinc/91/79/50/568917950.db2.gz YXBXHHRXRBVRAS-QGZVFWFLSA-N 1 2 445.928 3.789 40 30 IHEBLO C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@@H]2c1cc(Cl)c(O)c(OC)c1 ZINC000261361615 569315408 /nfs/dbraw/zinc/31/54/08/569315408.db2.gz AGAQSPLDMKLWIU-SFHVURJKSA-O 1 2 429.909 3.755 40 30 IHEBLO CCOC(=O)c1ccc(/N=C2\c3cc(Br)ccc3N(C[NH+](C)C)C2=O)cc1 ZINC000002291890 556799683 /nfs/dbraw/zinc/79/96/83/556799683.db2.gz UCJJIJHZYOUEBH-RELWKKBWSA-N 1 2 430.302 3.612 40 30 IHEBLO C=CCNC(=O)CCc1c(C)nc2cc([C@H]3CCC[N@H+](C[C@@H]4CC=CCC4)C3)[nH]n2c1=O ZINC000257249849 568921953 /nfs/dbraw/zinc/92/19/53/568921953.db2.gz JJZRFZFCDWCGLK-UXHICEINSA-N 1 2 437.588 3.514 40 30 IHEBLO C=CCNC(=O)CCc1c(C)nc2cc([C@H]3CCC[N@@H+](C[C@@H]4CC=CCC4)C3)[nH]n2c1=O ZINC000257249849 568921954 /nfs/dbraw/zinc/92/19/54/568921954.db2.gz JJZRFZFCDWCGLK-UXHICEINSA-N 1 2 437.588 3.514 40 30 IHEBLO CCNC(=O)c1ccc(/N=C2\c3ccccc3N(C[N@@H+]3CCc4ccccc4C3)C2=O)cc1 ZINC000059256612 557819398 /nfs/dbraw/zinc/81/93/98/557819398.db2.gz LSRGKNOZTSJZMU-XLVZBRSZSA-N 1 2 438.531 3.920 40 30 IHEBLO CCNC(=O)c1ccc(/N=C2\c3ccccc3N(C[N@H+]3CCc4ccccc4C3)C2=O)cc1 ZINC000059256612 557819400 /nfs/dbraw/zinc/81/94/00/557819400.db2.gz LSRGKNOZTSJZMU-XLVZBRSZSA-N 1 2 438.531 3.920 40 30 IHEBLO CCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@@]21C(=O)Nc2ccc(Cl)cc21 ZINC000261365513 569315948 /nfs/dbraw/zinc/31/59/48/569315948.db2.gz SWAFRPVLHRHMJF-OAQYLSRUSA-O 1 2 440.936 3.761 40 30 IHEBLO CCOCCC/[NH+]=C1\Sc2nc3cc4c(cc3cc2CN1C[C@H]1CCCO1)OCO4 ZINC000013511134 521678029 /nfs/dbraw/zinc/67/80/29/521678029.db2.gz NPGCGFSAPUXMNR-LBNMDVIHSA-N 1 2 429.542 3.833 40 30 IHEBLO [NH2+]=C(NOC(=O)c1ccccc1)[C@@H](Cc1ccccc1)C(=O)NOC(=O)c1ccccc1 ZINC000017316197 556675356 /nfs/dbraw/zinc/67/53/56/556675356.db2.gz ALIGJLBZICSLLG-HXUWFJFHSA-N 1 2 431.448 3.913 40 30 IHEBLO COc1c(C[N@@H+]2CCCC[C@@H]2c2cc(Nc3ccc(C#N)nc3)nc(C)n2)c(C)nn1C ZINC000585294659 568632646 /nfs/dbraw/zinc/63/26/46/568632646.db2.gz TVKWCSQOUKECGP-OAQYLSRUSA-N 1 2 432.532 3.573 40 30 IHEBLO COc1c(C[N@H+]2CCCC[C@@H]2c2cc(Nc3ccc(C#N)nc3)nc(C)n2)c(C)nn1C ZINC000585294659 568632647 /nfs/dbraw/zinc/63/26/47/568632647.db2.gz TVKWCSQOUKECGP-OAQYLSRUSA-N 1 2 432.532 3.573 40 30 IHEBLO C[N@@H+]1CCc2c(C#N)c(NC(=O)CSc3n[nH]c(-c4ccc(Cl)cc4)n3)sc2C1 ZINC000408582314 569286343 /nfs/dbraw/zinc/28/63/43/569286343.db2.gz MVYNWPZBBFROSB-UHFFFAOYSA-N 1 2 444.973 3.777 40 30 IHEBLO C[N@H+]1CCc2c(C#N)c(NC(=O)CSc3n[nH]c(-c4ccc(Cl)cc4)n3)sc2C1 ZINC000408582314 569286345 /nfs/dbraw/zinc/28/63/45/569286345.db2.gz MVYNWPZBBFROSB-UHFFFAOYSA-N 1 2 444.973 3.777 40 30 IHEBLO C[N@@H+]1CCc2c(C#N)c(NC(=O)CSc3nc(-c4ccc(Cl)cc4)n[nH]3)sc2C1 ZINC000408582314 569286347 /nfs/dbraw/zinc/28/63/47/569286347.db2.gz MVYNWPZBBFROSB-UHFFFAOYSA-N 1 2 444.973 3.777 40 30 IHEBLO C[N@H+]1CCc2c(C#N)c(NC(=O)CSc3nc(-c4ccc(Cl)cc4)n[nH]3)sc2C1 ZINC000408582314 569286349 /nfs/dbraw/zinc/28/63/49/569286349.db2.gz MVYNWPZBBFROSB-UHFFFAOYSA-N 1 2 444.973 3.777 40 30 IHEBLO C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@@H]2c1cc(OC)c(O)cc1Cl ZINC000261365736 569315932 /nfs/dbraw/zinc/31/59/32/569315932.db2.gz UYXOUMRYDFWNES-SFHVURJKSA-O 1 2 429.909 3.755 40 30 IHEBLO C=CCOc1ccc([C@@H]2N(C(C)=O)c3ccccc3-c3c(=O)[nH]c(SCC=C)n[n+]32)cc1 ZINC000261366372 569315958 /nfs/dbraw/zinc/31/59/58/569315958.db2.gz ZGNVXLXPPYUSLO-HSZRJFAPSA-O 1 2 447.540 3.893 40 30 IHEBLO C=CCn1c2ccccc2[nH+]c1N1CCC(C(=O)Nc2ccc(N3CCOCC3)cc2)CC1 ZINC000012116471 519267178 /nfs/dbraw/zinc/26/71/78/519267178.db2.gz OHQPJWOTICGWQH-UHFFFAOYSA-N 1 2 445.567 3.914 40 30 IHEBLO CC[NH+](CC)c1ccc(NC=C2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc1 ZINC000408741336 556213957 /nfs/dbraw/zinc/21/39/57/556213957.db2.gz LHFJOFPFDYCVSW-XNQWGTPPSA-N 1 2 428.945 3.953 40 30 IHEBLO C=CCOc1ccc([C@@H]2N(C(C)=O)c3ccccc3-c3c(=O)[nH]c(SCC)n[n+]32)cc1 ZINC000261364679 569315819 /nfs/dbraw/zinc/31/58/19/569315819.db2.gz MWJOARDAXMVTFQ-JOCHJYFZSA-O 1 2 435.529 3.727 40 30 IHEBLO CCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@@]21C(=O)Nc2ccc(F)cc21 ZINC000261363260 568733027 /nfs/dbraw/zinc/73/30/27/568733027.db2.gz QLCURFOXHVFQFE-JOCHJYFZSA-O 1 2 438.508 3.637 40 30 IHEBLO C=CCn1c2ccccc2[nH+]c1N1CCC(C(=O)NCc2ccc(OC)cc2OC)CC1 ZINC000012116492 519268147 /nfs/dbraw/zinc/26/81/47/519268147.db2.gz DWNXMWIDHZFWKE-UHFFFAOYSA-N 1 2 434.540 3.772 40 30 IHEBLO O=[N+]([O-])c1cc(C(F)(F)F)ccc1N[NH+]=Cc1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000409096361 556953135 /nfs/dbraw/zinc/95/31/35/556953135.db2.gz KYFDAVLQEOYEHP-SSDVNMTOSA-N 1 2 439.350 3.804 40 30 IHEBLO C=CCSc1n[n+]2c(c(=O)[nH]1)-c1cc(Br)ccc1N[C@@H]2c1cccc(O)c1 ZINC000261366247 557125978 /nfs/dbraw/zinc/12/59/78/557125978.db2.gz YHVFPPHWUFUQGA-KRWDZBQOSA-O 1 2 444.334 3.855 40 30 IHEBLO [NH2+]=C(NOC(=O)c1ccccc1)[C@H](Cc1ccccc1)C(=O)NOC(=O)c1ccccc1 ZINC000031638002 556525112 /nfs/dbraw/zinc/52/51/12/556525112.db2.gz ALIGJLBZICSLLG-FQEVSTJZSA-N 1 2 431.448 3.913 40 30 IHEBLO C=CCNC(=O)[C@@]1(Cc2ccc(-c3cccs3)cc2)C[N@H+](Cc2ccncc2)CCO1 ZINC000019016027 568853008 /nfs/dbraw/zinc/85/30/08/568853008.db2.gz WKEYWKFFLMPDLM-RUZDIDTESA-N 1 2 433.577 3.926 40 30 IHEBLO C=CCNC(=O)[C@@]1(Cc2ccc(-c3cccs3)cc2)C[N@@H+](Cc2ccncc2)CCO1 ZINC000019016027 568853010 /nfs/dbraw/zinc/85/30/10/568853010.db2.gz WKEYWKFFLMPDLM-RUZDIDTESA-N 1 2 433.577 3.926 40 30 IHEBLO