smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1ccnc1[C@@H](O)c1cccc(F)c1N1CC[NH+](Cc2cc(Cl)ccc2O)CC1 ZINC000019291263 556731146 /nfs/dbraw/zinc/73/11/46/556731146.db2.gz AQUSHFIZKXQVED-NRFANRHFSA-N 1 1 430.911 3.322 40 10 IGCBMO CNc1nc([C@@H]2CCN(C(C)=O)C2)nc2c1C[N@H+](Cc1ccc(N3CCCC3)c(C)c1)CC2 ZINC000257307943 568714717 /nfs/dbraw/zinc/71/47/17/568714717.db2.gz TUURXISYYJMICE-OAQYLSRUSA-N 1 1 448.615 3.321 40 10 IGCBMO CNc1nc([C@@H]2CCN(C(C)=O)C2)nc2c1C[N@@H+](Cc1ccc(N3CCCC3)c(C)c1)CC2 ZINC000257307943 568714718 /nfs/dbraw/zinc/71/47/18/568714718.db2.gz TUURXISYYJMICE-OAQYLSRUSA-N 1 1 448.615 3.321 40 10 IGCBMO CCC(CC)NC(=O)c1[nH]nc2c1COC[C@@]21CC[N@@H+](Cc2ccc(N(C)C)cc2)C1 ZINC000306124040 568763006 /nfs/dbraw/zinc/76/30/06/568763006.db2.gz BDZLYMUEJSRUFE-DEOSSOPVSA-N 1 1 425.577 3.068 40 10 IGCBMO COc1ccc(N2CCC[N@@H+](CC3CCN(C(=O)CCn4nccc4C)CC3)CC2)cc1 ZINC000072338552 524405285 /nfs/dbraw/zinc/40/52/85/524405285.db2.gz HDLZDNVMKVHTAP-UHFFFAOYSA-N 1 1 439.604 3.041 40 10 IGCBMO C[NH+]1CCN(C(=O)CCN2C(=O)/C(=C/c3c(Cl)cccc3Cl)SC2=S)CC1 ZINC000019618531 556831650 /nfs/dbraw/zinc/83/16/50/556831650.db2.gz BVQFVWILTMYLKY-PTNGSMBKSA-N 1 1 444.409 3.359 40 10 IGCBMO Cc1cc(N2CCCC2)ccc1C[N@@H+]1CCc2c(=O)[nH]c(N3C[C@@H](C)O[C@H](C)C3)nc2C1 ZINC000072347294 556918578 /nfs/dbraw/zinc/91/85/78/556918578.db2.gz UDISDRQZQVBDFC-RTBURBONSA-N 1 1 437.588 3.263 40 10 IGCBMO CCOc1ncc([C@]2(O)CCC[C@H]3C[N@@H+](Cc4ccc(N(C)C)cc4)C[C@@H]32)c(OCC)n1 ZINC000072343022 556914964 /nfs/dbraw/zinc/91/49/64/556914964.db2.gz LWLOKSPPPIVBRW-KIVTUJJHSA-N 1 1 440.588 3.460 40 10 IGCBMO CC(=O)N[C@@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4ccc(O)c(C[NH+]5CCOCC5)c4)OCC[C@]13C2 ZINC000257209070 568669484 /nfs/dbraw/zinc/66/94/84/568669484.db2.gz BOVLCVCNHULFQV-HPUHJGTRSA-N 1 1 428.573 3.243 40 10 IGCBMO COc1ccc(N2CCC[N@@H+](CC3CCN(C(=O)c4oc(C)nc4C)CC3)CC2)cc1 ZINC000072338566 524405186 /nfs/dbraw/zinc/40/51/86/524405186.db2.gz ZWAQAUOTIMGPHL-UHFFFAOYSA-N 1 1 426.561 3.365 40 10 IGCBMO Cc1cc(N2CCCC2)c(F)cc1C[N@H+]1C[C@H]2C(=O)Nc3ccccc3C(=O)N[C@@]2(C)C1 ZINC000012231808 525060723 /nfs/dbraw/zinc/06/07/23/525060723.db2.gz ARMYAJGHIFYUIR-DFBJGRDBSA-N 1 1 436.531 3.307 40 10 IGCBMO Cc1cc(N2CCCC2)ccc1C[N@@H+]1CCc2c(=O)[nH]c(N3C[C@H](C)O[C@@H](C)C3)nc2C1 ZINC000257310011 557003706 /nfs/dbraw/zinc/00/37/06/557003706.db2.gz UDISDRQZQVBDFC-OALUTQOASA-N 1 1 437.588 3.263 40 10 IGCBMO COc1cc(N2CCOCC2)ccc1C[N@H+]1C[C@@H](c2ccccc2)[C@]2(C1)CCCC(=O)N2 ZINC000019549987 556795134 /nfs/dbraw/zinc/79/51/34/556795134.db2.gz KKZKFVJWGNFKBA-JYFHCDHNSA-N 1 1 435.568 3.170 40 10 IGCBMO CNc1nc([C@H]2CCCN2C(C)=O)nc2c1CC[N@H+](Cc1ccc(N3CCCC3)cc1)C2 ZINC000019707313 556866648 /nfs/dbraw/zinc/86/66/48/556866648.db2.gz YDSPOXRQXJVSGD-HSZRJFAPSA-N 1 1 434.588 3.360 40 10 IGCBMO CNc1nc([C@H]2CCCN2C(C)=O)nc2c1CC[N@@H+](Cc1ccc(N3CCCC3)cc1)C2 ZINC000019707313 556866650 /nfs/dbraw/zinc/86/66/50/556866650.db2.gz YDSPOXRQXJVSGD-HSZRJFAPSA-N 1 1 434.588 3.360 40 10 IGCBMO COCCNc1ccc(-c2noc([C@@H]3CCC[N@H+]3Cc3ccc(OC)cc3O)n2)cn1 ZINC000035425251 523962470 /nfs/dbraw/zinc/96/24/70/523962470.db2.gz FVCJHOXHNLUPLZ-SFHVURJKSA-N 1 1 425.489 3.241 40 10 biogenic,in-vitro IGCBMO CNc1nc([C@@H]2CCCN2C(C)=O)nc2c1CC[N@H+](Cc1ccc3c(c1)CCCN3C)C2 ZINC000019707314 556866572 /nfs/dbraw/zinc/86/65/72/556866572.db2.gz QADPABLFFFBVDD-QHCPKHFHSA-N 1 1 434.588 3.142 40 10 IGCBMO CNc1nc([C@@H]2CCCN2C(C)=O)nc2c1CC[N@@H+](Cc1ccc3c(c1)CCCN3C)C2 ZINC000019707314 556866576 /nfs/dbraw/zinc/86/65/76/556866576.db2.gz QADPABLFFFBVDD-QHCPKHFHSA-N 1 1 434.588 3.142 40 10 IGCBMO CCN1C(=O)CC[C@@H]2[N@@H+](CC3(O)CCN(c4ccc(OC)cc4)CC3)CCCC[C@@]21C ZINC000585282892 557222034 /nfs/dbraw/zinc/22/20/34/557222034.db2.gz IXDVECXNUXFVJH-UPVQGACJSA-N 1 1 429.605 3.282 40 10 IGCBMO CNc1nc([C@@H]2CCCN(C(C)=O)C2)nc2c1CC[N@H+](Cc1ccc(N3CCCC3)cc1)C2 ZINC000019708878 556870690 /nfs/dbraw/zinc/87/06/90/556870690.db2.gz LZKTVYDKDDYVQD-OAQYLSRUSA-N 1 1 448.615 3.403 40 10 IGCBMO CNc1nc([C@@H]2CCCN(C(C)=O)C2)nc2c1CC[N@@H+](Cc1ccc(N3CCCC3)cc1)C2 ZINC000019708878 556870693 /nfs/dbraw/zinc/87/06/93/556870693.db2.gz LZKTVYDKDDYVQD-OAQYLSRUSA-N 1 1 448.615 3.403 40 10 IGCBMO CNc1cc([C@H]2CCC[N@@H+](Cc3ccc4c(c3)CCCN4C)C2)nc(CN(C)C(C)=O)n1 ZINC000072370164 556934063 /nfs/dbraw/zinc/93/40/63/556934063.db2.gz JDXBVRMACIIOIU-NRFANRHFSA-N 1 1 436.604 3.259 40 10 IGCBMO CN(C)c1ccc([C@@H](c2nnnn2C(C)(C)C)N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000020139440 557515769 /nfs/dbraw/zinc/51/57/69/557515769.db2.gz DZDPKRNGUBXXKE-QHCPKHFHSA-N 1 1 433.604 3.401 40 10 IGCBMO Cc1cc(=O)n2c(n1)NC(N1CCC(Cc3ccccc3)CC1)=[NH+][C@@H]2c1ccc(O)c(O)c1 ZINC000104280049 557324055 /nfs/dbraw/zinc/32/40/55/557324055.db2.gz LFDVAWHFPIZHNQ-QHCPKHFHSA-N 1 1 445.523 3.246 40 10 IGCBMO C/C(NN1CC[NH+](C)CC1)=C1/C(=O)N(c2nc3ccccc3s2)N=C1c1ccccc1 ZINC000017098080 557480572 /nfs/dbraw/zinc/48/05/72/557480572.db2.gz ZMDKUTOERTYXSH-SILNSSARSA-N 1 1 432.553 3.073 40 10 IGCBMO CN1C(=O)/C(=C\c2ccc(C(=O)N3CC[NH+](Cc4ccccc4)CC3)cc2)SC1=S ZINC000020265280 557004331 /nfs/dbraw/zinc/00/43/31/557004331.db2.gz ZISBMKSPNHFMFQ-HMMYKYKNSA-N 1 1 437.590 3.476 40 10 IGCBMO COCCOc1ccnc(-c2noc([C@@H]3CCC[N@@H+]3Cc3ccc(OC)cc3O)n2)c1 ZINC000035425136 521749761 /nfs/dbraw/zinc/74/97/61/521749761.db2.gz ZMUVLHOKKPKJSV-IBGZPJMESA-N 1 1 426.473 3.208 40 10 biogenic,in-vitro IGCBMO COCCOc1ccnc(-c2noc([C@@H]3CCC[N@H+]3Cc3ccc(OC)cc3O)n2)c1 ZINC000035425136 521749763 /nfs/dbraw/zinc/74/97/63/521749763.db2.gz ZMUVLHOKKPKJSV-IBGZPJMESA-N 1 1 426.473 3.208 40 10 biogenic,in-vitro IGCBMO CCC(CC)NC(=O)c1[nH]nc2c1COC[C@]21CC[N@@H+](Cc2ccc(N(C)C)cc2)C1 ZINC000306124041 568763003 /nfs/dbraw/zinc/76/30/03/568763003.db2.gz BDZLYMUEJSRUFE-XMMPIXPASA-N 1 1 425.577 3.068 40 10 IGCBMO CNc1cc([C@H]2CCC[N@@H+](Cc3ccc(N4CCCC4)cc3)C2)nc(CN(C)C(C)=O)n1 ZINC000072370162 556933932 /nfs/dbraw/zinc/93/39/32/556933932.db2.gz HQIJGUZSJBPAME-NRFANRHFSA-N 1 1 436.604 3.476 40 10 IGCBMO COc1ccc(N2CCN(C3=[NH+][C@@H]([C@@H]4CC=CCC4)n4c(=O)cc(C)nc4N3)CC2)cc1 ZINC000009265083 557182736 /nfs/dbraw/zinc/18/27/36/557182736.db2.gz WDTRXVMVCRYSRY-XMSQKQJNSA-N 1 1 434.544 3.019 40 10 IGCBMO COc1ccc(N2CCN(C3=[NH+][C@@H]([C@H]4CC=CCC4)n4c(=O)cc(C)nc4N3)CC2)cc1 ZINC000009265078 557182812 /nfs/dbraw/zinc/18/28/12/557182812.db2.gz WDTRXVMVCRYSRY-PGRDOPGGSA-N 1 1 434.544 3.019 40 10 IGCBMO COCCOc1ncccc1-c1noc([C@@H]2CCC[N@@H+]2Cc2ccc(OC)cc2O)n1 ZINC000035425034 521751229 /nfs/dbraw/zinc/75/12/29/521751229.db2.gz HUKYGJOQZDRYLI-SFHVURJKSA-N 1 1 426.473 3.208 40 10 biogenic,in-vitro IGCBMO COCCOc1ncccc1-c1noc([C@@H]2CCC[N@H+]2Cc2ccc(OC)cc2O)n1 ZINC000035425034 521751230 /nfs/dbraw/zinc/75/12/30/521751230.db2.gz HUKYGJOQZDRYLI-SFHVURJKSA-N 1 1 426.473 3.208 40 10 biogenic,in-vitro IGCBMO Cc1ccc(O)c(C[N@H+]2CCC[C@@H]2c2c(-c3ccnc(N4CCCC4)n3)cnn2CCO)c1 ZINC000019133471 556705119 /nfs/dbraw/zinc/70/51/19/556705119.db2.gz IAOHBOGXEWCPBF-JOCHJYFZSA-N 1 1 448.571 3.284 40 10 IGCBMO Cn1ccnc1[C@H](O)c1cccc(F)c1N1CC[NH+](Cc2cc(Cl)ccc2O)CC1 ZINC000019291264 556731410 /nfs/dbraw/zinc/73/14/10/556731410.db2.gz AQUSHFIZKXQVED-OAQYLSRUSA-N 1 1 430.911 3.322 40 10 IGCBMO C[C@H]1CCCN(c2nc3c(c(=O)[nH]2)CC[N@@H+](Cc2cc4c5c(c2O)CCCN5CCC4)C3)C1 ZINC000072347347 556918830 /nfs/dbraw/zinc/91/88/30/556918830.db2.gz XKTOZRSSKOSNSC-KRWDZBQOSA-N 1 1 449.599 3.381 40 10 IGCBMO CNc1cc([C@@H]2CCC[N@@H+](Cc3ccc(N4CCCC4)cc3)C2)nc(CN(C)C(C)=O)n1 ZINC000072370161 556934094 /nfs/dbraw/zinc/93/40/94/556934094.db2.gz HQIJGUZSJBPAME-OAQYLSRUSA-N 1 1 436.604 3.476 40 10 IGCBMO COc1ccc(N2CCC(O)(C[N@H+]3CCCC[C@@H]4N(C(C)=O)CCC[C@@]43C)CC2)cc1 ZINC000585262979 557203329 /nfs/dbraw/zinc/20/33/29/557203329.db2.gz SDHWSCKNRGPTCZ-ZEQRLZLVSA-N 1 1 429.605 3.282 40 10 IGCBMO CNc1nc([C@H]2CCCN2C(C)=O)nc2c1CC[N@H+](Cc1ccc3c(c1)CCCN3C)C2 ZINC000019707315 556866590 /nfs/dbraw/zinc/86/65/90/556866590.db2.gz QADPABLFFFBVDD-HSZRJFAPSA-N 1 1 434.588 3.142 40 10 IGCBMO CNc1nc([C@H]2CCCN2C(C)=O)nc2c1CC[N@@H+](Cc1ccc3c(c1)CCCN3C)C2 ZINC000019707315 556866593 /nfs/dbraw/zinc/86/65/93/556866593.db2.gz QADPABLFFFBVDD-HSZRJFAPSA-N 1 1 434.588 3.142 40 10 IGCBMO CCOc1ncc([C@]2(O)CCC[C@@H]3C[N@@H+](Cc4ccc(N(C)C)cc4)C[C@@H]32)c(OCC)n1 ZINC000072343024 556914881 /nfs/dbraw/zinc/91/48/81/556914881.db2.gz LWLOKSPPPIVBRW-RZTXVSJASA-N 1 1 440.588 3.460 40 10 IGCBMO C[C@@H]1CN(c2nc3c(c(=O)[nH]2)CC[N@H+](Cc2ccc(N4CCCCC4)cc2)C3)C[C@@H](C)O1 ZINC000072347291 556918768 /nfs/dbraw/zinc/91/87/68/556918768.db2.gz HUHBLGCBPSQADE-RTBURBONSA-N 1 1 437.588 3.344 40 10 IGCBMO C[C@@H]1CN(c2nc3c(c(=O)[nH]2)CC[N@@H+](Cc2ccc(N4CCCCC4)cc2)C3)C[C@@H](C)O1 ZINC000072347291 556918771 /nfs/dbraw/zinc/91/87/71/556918771.db2.gz HUHBLGCBPSQADE-RTBURBONSA-N 1 1 437.588 3.344 40 10 IGCBMO O=C(CN1C(=O)/C(=C/c2ccccc2)SC1=S)N1CC[NH+](Cc2ccccc2)CC1 ZINC000054360872 568940831 /nfs/dbraw/zinc/94/08/31/568940831.db2.gz QBDZVOSUXMHGSJ-HKWRFOASSA-N 1 1 437.590 3.232 40 10 IGCBMO CCN(CC)c1ccc(C[N@H+]2CCc3nc(N4CCC[C@@H](C)C4)[nH]c(=O)c3C2)c(O)c1 ZINC000012117877 569224699 /nfs/dbraw/zinc/22/46/99/569224699.db2.gz PQYWYNISLSSRJL-QGZVFWFLSA-N 1 1 425.577 3.116 40 10 IGCBMO Cc1ccc(/C=C2\SC(=S)N(CCCCCC(=O)NN3CC[NH+](C)CC3)C2=O)cc1 ZINC000008819796 556219753 /nfs/dbraw/zinc/21/97/53/556219753.db2.gz CSVVSXWUSXMZFM-MNDPQUGUSA-N 1 1 446.642 3.035 40 10 IGCBMO Cc1cc(N2CCOCC2)ccc1C[N@H+]1C[C@@H](c2ccccn2)[C@]2(C1)CCCCC(=O)N2 ZINC000019570699 556810560 /nfs/dbraw/zinc/81/05/60/556810560.db2.gz AWFZXVYEHYOHDU-JYFHCDHNSA-N 1 1 434.584 3.255 40 10 IGCBMO COc1ccc(N2CCN(C3=[NH+][C@H]([C@H]4CC=CCC4)n4c(=O)cc(C)nc4N3)CC2)cc1 ZINC000009265075 557182771 /nfs/dbraw/zinc/18/27/71/557182771.db2.gz WDTRXVMVCRYSRY-AVRDEDQJSA-N 1 1 434.544 3.019 40 10 IGCBMO Cc1cc(=O)n2c(n1)NC(N1CCC(Cc3ccccc3)CC1)=[NH+][C@H]2c1ccc(O)c(O)c1 ZINC000104280054 557323934 /nfs/dbraw/zinc/32/39/34/557323934.db2.gz LFDVAWHFPIZHNQ-HSZRJFAPSA-N 1 1 445.523 3.246 40 10 IGCBMO O=C1CCCC[C@]2(C[N@@H+](Cc3ccc(N4CCOCC4)c(F)c3)C[C@H]2c2ccccn2)N1 ZINC000019402261 556753933 /nfs/dbraw/zinc/75/39/33/556753933.db2.gz MYEYPPBZJHBNOT-NBGIEHNGSA-N 1 1 438.547 3.086 40 10 IGCBMO Cc1cc(N2CCCC2)ccc1C[N@@H+]1CCc2c(=O)[nH]c(N3C[C@@H](C)O[C@@H](C)C3)nc2C1 ZINC000072347293 556918694 /nfs/dbraw/zinc/91/86/94/556918694.db2.gz UDISDRQZQVBDFC-KDURUIRLSA-N 1 1 437.588 3.263 40 10 IGCBMO Cc1ccc(O)c(C[N@H+]2CCC[C@H]2c2c(-c3ccnc(N4CCCC4)n3)cnn2CCO)c1 ZINC000019133475 556705006 /nfs/dbraw/zinc/70/50/06/556705006.db2.gz IAOHBOGXEWCPBF-QFIPXVFZSA-N 1 1 448.571 3.284 40 10 IGCBMO Cc1ccc(O)c(C[N@@H+]2C[C@@H](C(=O)NC(C)C)[C@H](c3ccnc(N4CCCCC4)n3)C2)c1 ZINC000019133593 556705039 /nfs/dbraw/zinc/70/50/39/556705039.db2.gz JBMZIFBKCSZVRE-NHCUHLMSSA-N 1 1 437.588 3.221 40 10 IGCBMO CNc1cc([C@@H]2CCC[N@@H+](Cc3ccc4c(c3)CCCN4C)C2)nc(CN(C)C(C)=O)n1 ZINC000072370163 556934015 /nfs/dbraw/zinc/93/40/15/556934015.db2.gz JDXBVRMACIIOIU-OAQYLSRUSA-N 1 1 436.604 3.259 40 10 IGCBMO CNc1nc([C@H]2CCN(C(C)=O)C2)nc2c1C[N@H+](Cc1ccc(N3CCCC3)c(C)c1)CC2 ZINC000257307942 568714591 /nfs/dbraw/zinc/71/45/91/568714591.db2.gz TUURXISYYJMICE-NRFANRHFSA-N 1 1 448.615 3.321 40 10 IGCBMO CNc1nc([C@H]2CCN(C(C)=O)C2)nc2c1C[N@@H+](Cc1ccc(N3CCCC3)c(C)c1)CC2 ZINC000257307942 568714593 /nfs/dbraw/zinc/71/45/93/568714593.db2.gz TUURXISYYJMICE-NRFANRHFSA-N 1 1 448.615 3.321 40 10 IGCBMO CCOc1ncc([C@]2(O)CCC[C@H]3C[N@@H+](Cc4ccc(N(C)C)cc4)C[C@H]32)c(OCC)n1 ZINC000248117125 569207125 /nfs/dbraw/zinc/20/71/25/569207125.db2.gz LWLOKSPPPIVBRW-UWUFEASWSA-N 1 1 440.588 3.460 40 10 IGCBMO COCCNc1ncccc1-c1noc([C@@H]2CCC[N@H+]2Cc2ccc(OC)cc2O)n1 ZINC000035424942 523967242 /nfs/dbraw/zinc/96/72/42/523967242.db2.gz NTMNVSHOFJLHTL-SFHVURJKSA-N 1 1 425.489 3.241 40 10 biogenic,in-vitro IGCBMO COCCOc1ccc(-c2noc([C@@H]3CCC[N@H+]3Cc3ccc(OC)cc3O)n2)cn1 ZINC000035425469 524041670 /nfs/dbraw/zinc/04/16/70/524041670.db2.gz BIROPNAGKJSGDV-SFHVURJKSA-N 1 1 426.473 3.208 40 10 biogenic,in-vitro IGCBMO COc1ccc(N2CCC[N@@H+](CC3CCN(C(=O)Cc4csc(C)n4)CC3)CC2)cc1 ZINC000072338577 524405849 /nfs/dbraw/zinc/40/58/49/524405849.db2.gz GUOKGSHIMKVWMQ-UHFFFAOYSA-N 1 1 442.629 3.454 40 10 IGCBMO c1cc(N2CCC([N@H+]3CCCN(c4ccc5c(c4)OCCO5)CC3)CC2)cc2c1OCO2 ZINC000012143891 526431853 /nfs/dbraw/zinc/43/18/53/526431853.db2.gz VLVMBGQESQXVHO-UHFFFAOYSA-N 1 1 437.540 3.368 40 10 IGCBMO CNc1nc([C@H]2CCCN(C(C)=O)C2)nc2c1CC[N@H+](Cc1ccc3c(c1)CCCN3C)C2 ZINC000019708881 556870666 /nfs/dbraw/zinc/87/06/66/556870666.db2.gz SLUSNRQWGAVKJA-NRFANRHFSA-N 1 1 448.615 3.185 40 10 IGCBMO CNc1nc([C@H]2CCCN(C(C)=O)C2)nc2c1CC[N@@H+](Cc1ccc3c(c1)CCCN3C)C2 ZINC000019708881 556870670 /nfs/dbraw/zinc/87/06/70/556870670.db2.gz SLUSNRQWGAVKJA-NRFANRHFSA-N 1 1 448.615 3.185 40 10 IGCBMO CCOc1ncc([C@@]2(O)CCC[C@H]3C[N@@H+](Cc4ccc(N(C)C)cc4)C[C@@H]32)c(OCC)n1 ZINC000072343023 556915039 /nfs/dbraw/zinc/91/50/39/556915039.db2.gz LWLOKSPPPIVBRW-JTJYXVOQSA-N 1 1 440.588 3.460 40 10 IGCBMO CNc1nc([C@H]2CCCN(C(C)=O)C2)nc2c1CC[N@H+](Cc1ccc(N3CCCC3)cc1)C2 ZINC000019708879 556870703 /nfs/dbraw/zinc/87/07/03/556870703.db2.gz LZKTVYDKDDYVQD-NRFANRHFSA-N 1 1 448.615 3.403 40 10 IGCBMO CNc1nc([C@H]2CCCN(C(C)=O)C2)nc2c1CC[N@@H+](Cc1ccc(N3CCCC3)cc1)C2 ZINC000019708879 556870707 /nfs/dbraw/zinc/87/07/07/556870707.db2.gz LZKTVYDKDDYVQD-NRFANRHFSA-N 1 1 448.615 3.403 40 10 IGCBMO CN(C)c1ccc([C@H](c2nnnn2C(C)(C)C)N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000020139437 557515749 /nfs/dbraw/zinc/51/57/49/557515749.db2.gz DZDPKRNGUBXXKE-HSZRJFAPSA-N 1 1 433.604 3.401 40 10 IGCBMO CCOc1ncc([C@@]2(O)CCC[C@@H]3C[N@@H+](Cc4ccc(N(C)C)cc4)C[C@@H]32)c(OCC)n1 ZINC000072343025 556915074 /nfs/dbraw/zinc/91/50/74/556915074.db2.gz LWLOKSPPPIVBRW-WPWBMXPQSA-N 1 1 440.588 3.460 40 10 IGCBMO C[C@@H]1CN(c2nc3c(c(=O)[nH]2)CC[N@H+](Cc2ccc(N4CCCCC4)cc2)C3)C[C@H](C)O1 ZINC000072347289 556918535 /nfs/dbraw/zinc/91/85/35/556918535.db2.gz HUHBLGCBPSQADE-KDURUIRLSA-N 1 1 437.588 3.344 40 10 IGCBMO C[C@@H]1CN(c2nc3c(c(=O)[nH]2)CC[N@@H+](Cc2ccc(N4CCCCC4)cc2)C3)C[C@H](C)O1 ZINC000072347289 556918539 /nfs/dbraw/zinc/91/85/39/556918539.db2.gz HUHBLGCBPSQADE-KDURUIRLSA-N 1 1 437.588 3.344 40 10 IGCBMO CN(C)c1ccc(C[N@@H+](CCCn2ccnc2)Cc2ccc3c(c2)n(C)c(=O)n3C)cc1 ZINC000013991181 557400120 /nfs/dbraw/zinc/40/01/20/557400120.db2.gz FAZJMSJIDMWVRD-UHFFFAOYSA-N 1 1 432.572 3.232 40 10 IGCBMO CNc1nc([C@@H]2CCCN(C(C)=O)C2)nc2c1CC[N@H+](Cc1ccc3c(c1)CCCN3C)C2 ZINC000019708880 556870753 /nfs/dbraw/zinc/87/07/53/556870753.db2.gz SLUSNRQWGAVKJA-OAQYLSRUSA-N 1 1 448.615 3.185 40 10 IGCBMO CNc1nc([C@@H]2CCCN(C(C)=O)C2)nc2c1CC[N@@H+](Cc1ccc3c(c1)CCCN3C)C2 ZINC000019708880 556870755 /nfs/dbraw/zinc/87/07/55/556870755.db2.gz SLUSNRQWGAVKJA-OAQYLSRUSA-N 1 1 448.615 3.185 40 10 IGCBMO CCN(CC)c1ccc(C[N@H+]2CCc3nc(N4CCC[C@H](C)C4)[nH]c(=O)c3C2)c(O)c1 ZINC000072347482 556918548 /nfs/dbraw/zinc/91/85/48/556918548.db2.gz PQYWYNISLSSRJL-KRWDZBQOSA-N 1 1 425.577 3.116 40 10 IGCBMO CCN(CC)c1ccc(C[N@@H+]2CCc3c(nc(N4CCC[C@@H](C)C4)[nH]c3=O)C2)c(OC)c1 ZINC000012117813 569224754 /nfs/dbraw/zinc/22/47/54/569224754.db2.gz XPKMSUOVMOLGHA-GOSISDBHSA-N 1 1 439.604 3.419 40 10 IGCBMO CCN(CC)c1ccc(C[N@H+]2CCc3c(nc(N4CCC[C@@H](C)C4)[nH]c3=O)C2)c(OC)c1 ZINC000012117813 569224755 /nfs/dbraw/zinc/22/47/55/569224755.db2.gz XPKMSUOVMOLGHA-GOSISDBHSA-N 1 1 439.604 3.419 40 10 IGCBMO C[C@H]1CN(c2nc3c(c(=O)[nH]2)CC[N@H+](Cc2ccc(N4CCCCC4)cc2)C3)C[C@H](C)O1 ZINC000072347290 556918723 /nfs/dbraw/zinc/91/87/23/556918723.db2.gz HUHBLGCBPSQADE-OALUTQOASA-N 1 1 437.588 3.344 40 10 IGCBMO C[C@H]1CN(c2nc3c(c(=O)[nH]2)CC[N@@H+](Cc2ccc(N4CCCCC4)cc2)C3)C[C@H](C)O1 ZINC000072347290 556918728 /nfs/dbraw/zinc/91/87/28/556918728.db2.gz HUHBLGCBPSQADE-OALUTQOASA-N 1 1 437.588 3.344 40 10 IGCBMO CC[C@H]1C[N@@H+](Cc2ccc(OC)cc2O)CC[C@H]1CC(=O)N1CCC(C(=O)OC)CC1 ZINC000008300200 291355840 /nfs/dbraw/zinc/35/58/40/291355840.db2.gz GUNPMJUJBNVBGD-HKUYNNGSSA-N 1 1 432.561 3.051 40 10 biogenic,in-vitro IGCBMO CC(=O)N1C[C@H](C(N)=O)[C@@H](c2ccc(C[N@H+](C)Cc3ccc(N4CCCC4)cc3C)cc2)C1 ZINC000019699238 556858478 /nfs/dbraw/zinc/85/84/78/556858478.db2.gz MXBXSUMSLYRDAS-FTJBHMTQSA-N 1 1 448.611 3.274 40 10 IGCBMO COc1ccc(N2CCN(C3=[NH+][C@H]([C@@H]4CC=CCC4)n4c(=O)cc(C)nc4N3)CC2)cc1 ZINC000009265081 557182711 /nfs/dbraw/zinc/18/27/11/557182711.db2.gz WDTRXVMVCRYSRY-GCJKJVERSA-N 1 1 434.544 3.019 40 10 IGCBMO Cc1ccc(C[N@@H+]2C[C@@H](C(=O)NC(C)C)[C@H](c3ccnc(N4CCCCC4)n3)C2)c(O)c1 ZINC000019133815 556705264 /nfs/dbraw/zinc/70/52/64/556705264.db2.gz KUKRZZYJXACFQQ-NHCUHLMSSA-N 1 1 437.588 3.221 40 10 IGCBMO C[C@@H]1CCCN(c2nc3c(c(=O)[nH]2)CC[N@@H+](Cc2cc4c5c(c2O)CCCN5CCC4)C3)C1 ZINC000072347346 556918742 /nfs/dbraw/zinc/91/87/42/556918742.db2.gz XKTOZRSSKOSNSC-QGZVFWFLSA-N 1 1 449.599 3.381 40 10 IGCBMO CNc1nc([C@@H]2CCCN2C(C)=O)nc2c1CC[N@H+](Cc1ccc(N3CCCC3)cc1)C2 ZINC000019707312 556866633 /nfs/dbraw/zinc/86/66/33/556866633.db2.gz YDSPOXRQXJVSGD-QHCPKHFHSA-N 1 1 434.588 3.360 40 10 IGCBMO CNc1nc([C@@H]2CCCN2C(C)=O)nc2c1CC[N@@H+](Cc1ccc(N3CCCC3)cc1)C2 ZINC000019707312 556866635 /nfs/dbraw/zinc/86/66/35/556866635.db2.gz YDSPOXRQXJVSGD-QHCPKHFHSA-N 1 1 434.588 3.360 40 10 IGCBMO CCOc1ncc([C@]2(O)CCC[C@@H]3C[N@@H+](Cc4ccc(N(C)C)cc4)C[C@H]32)c(OCC)n1 ZINC000248117121 569207078 /nfs/dbraw/zinc/20/70/78/569207078.db2.gz LWLOKSPPPIVBRW-OPJGWUQDSA-N 1 1 440.588 3.460 40 10 IGCBMO