smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)c(C)n1-c1cc[nH+]cc1 ZINC000409208403 556997511 /nfs/dbraw/zinc/99/75/11/556997511.db2.gz FTQBRVXEOTYTOU-UDWIEESQSA-N 1 0 433.443 3.160 40 10 IGCBRO COc1ccc(N2CC[NH+](C[C@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@@]6(CO6)[C@@H]5C[C@@H]43)CC2)cc1 ZINC000061991212 557829806 /nfs/dbraw/zinc/82/98/06/557829806.db2.gz BTDFXRGYBMACRJ-WJXVZKHPSA-N 1 0 440.584 3.344 40 10 IGCBRO CNc1nc([C@@H]2CCN(C(C)=O)C2)nc2c1CN(Cc1ccc(N3CCCC3)c(C)c1)CC2 ZINC000257307943 568714715 /nfs/dbraw/zinc/71/47/15/568714715.db2.gz TUURXISYYJMICE-OAQYLSRUSA-N 1 0 448.615 3.321 40 10 IGCBRO CCC(CC)NC(=O)c1[nH]nc2c1COC[C@@]21CC[N@H+](Cc2ccc(N(C)C)cc2)C1 ZINC000306124040 568763005 /nfs/dbraw/zinc/76/30/05/568763005.db2.gz BDZLYMUEJSRUFE-DEOSSOPVSA-N 1 0 425.577 3.068 40 10 IGCBRO COc1ccc(N2CCC[N@H+](CC3CCN(C(=O)CCn4nccc4C)CC3)CC2)cc1 ZINC000072338552 524405277 /nfs/dbraw/zinc/40/52/77/524405277.db2.gz HDLZDNVMKVHTAP-UHFFFAOYSA-N 1 0 439.604 3.041 40 10 IGCBRO Cc1cc(N2CCCC2)ccc1C[N@H+]1CCc2c(=O)[nH]c(N3C[C@@H](C)O[C@H](C)C3)nc2C1 ZINC000072347294 556918574 /nfs/dbraw/zinc/91/85/74/556918574.db2.gz UDISDRQZQVBDFC-RTBURBONSA-N 1 0 437.588 3.263 40 10 IGCBRO CCOc1ncc([C@]2(O)CCC[C@H]3C[N@H+](Cc4ccc(N(C)C)cc4)C[C@@H]32)c(OCC)n1 ZINC000072343022 556914960 /nfs/dbraw/zinc/91/49/60/556914960.db2.gz LWLOKSPPPIVBRW-KIVTUJJHSA-N 1 0 440.588 3.460 40 10 IGCBRO COc1ccc(N2CC[NH+](C[C@H]3C(=O)O[C@@H]4CC5=CCC[C@H](C)[C@@]5(C)[C@@H](O)[C@@H]43)CC2)cc1 ZINC000061997024 557829690 /nfs/dbraw/zinc/82/96/90/557829690.db2.gz UNYJANFBGVUIQP-MKZKIRMCSA-N 1 0 440.584 3.102 40 10 IGCBRO COc1ccc(N2CC[NH+](C[C@H](O)COCCOC34CC5CC(CC(C5)C3)C4)CC2)cc1 ZINC000072238833 569582776 /nfs/dbraw/zinc/58/27/76/569582776.db2.gz GOPCKZZYVDMBEX-YXPXJKJVSA-N 1 0 444.616 3.180 40 10 IGCBRO COc1ccc(N2CCC[N@H+](CC3CCN(C(=O)c4oc(C)nc4C)CC3)CC2)cc1 ZINC000072338566 524405176 /nfs/dbraw/zinc/40/51/76/524405176.db2.gz ZWAQAUOTIMGPHL-UHFFFAOYSA-N 1 0 426.561 3.365 40 10 IGCBRO Cc1cc(N2CCCC2)c(F)cc1C[N@@H+]1C[C@H]2C(=O)Nc3ccccc3C(=O)N[C@@]2(C)C1 ZINC000012231808 525060706 /nfs/dbraw/zinc/06/07/06/525060706.db2.gz ARMYAJGHIFYUIR-DFBJGRDBSA-N 1 0 436.531 3.307 40 10 IGCBRO Cc1cc(N2CCCC2)ccc1C[N@H+]1CCc2c(=O)[nH]c(N3C[C@H](C)O[C@@H](C)C3)nc2C1 ZINC000257310011 557003703 /nfs/dbraw/zinc/00/37/03/557003703.db2.gz UDISDRQZQVBDFC-OALUTQOASA-N 1 0 437.588 3.263 40 10 IGCBRO COc1cc(C)c(S(=O)(=O)NCc2ccc(N3CC[NH+](C)CC3)cc2)cc1C(C)C ZINC000223309098 557457684 /nfs/dbraw/zinc/45/76/84/557457684.db2.gz MHALZIAMCZIXOU-UHFFFAOYSA-N 1 0 431.602 3.357 40 10 IGCBRO COc1cc(N2CCOCC2)ccc1C[N@@H+]1C[C@@H](c2ccccc2)[C@]2(C1)CCCC(=O)N2 ZINC000019549987 556795129 /nfs/dbraw/zinc/79/51/29/556795129.db2.gz KKZKFVJWGNFKBA-JYFHCDHNSA-N 1 0 435.568 3.170 40 10 IGCBRO COCCNc1ccc(-c2noc([C@@H]3CCC[N@@H+]3Cc3ccc(OC)cc3O)n2)cn1 ZINC000035425251 523962466 /nfs/dbraw/zinc/96/24/66/523962466.db2.gz FVCJHOXHNLUPLZ-SFHVURJKSA-N 1 0 425.489 3.241 40 10 biogenic,in-vitro IGCBRO CCN1C(=O)CC[C@@H]2[N@H+](CC3(O)CCN(c4ccc(OC)cc4)CC3)CCCC[C@@]21C ZINC000585282892 557222028 /nfs/dbraw/zinc/22/20/28/557222028.db2.gz IXDVECXNUXFVJH-UPVQGACJSA-N 1 0 429.605 3.282 40 10 IGCBRO CNc1nc([C@@H]2CCN(C(C)=O)C2)nc2c1CN(Cc1ccc(N3CCCCC3)cc1)CC2 ZINC000257214990 568671919 /nfs/dbraw/zinc/67/19/19/568671919.db2.gz COEYEVDNWKLBGX-OAQYLSRUSA-N 1 0 448.615 3.403 40 10 IGCBRO CNc1cc([C@H]2CCC[N@H+](Cc3ccc4c(c3)CCCN4C)C2)nc(CN(C)C(C)=O)n1 ZINC000072370164 556934060 /nfs/dbraw/zinc/93/40/60/556934060.db2.gz JDXBVRMACIIOIU-NRFANRHFSA-N 1 0 436.604 3.259 40 10 IGCBRO COc1ccc(S(=O)(=O)NCc2ccc(N3CC[NH+](C)CC3)cc2)c(Cl)c1Cl ZINC000216938462 557163792 /nfs/dbraw/zinc/16/37/92/557163792.db2.gz SYFVMSKNJWIVED-UHFFFAOYSA-N 1 0 444.384 3.232 40 10 IGCBRO CCOc1ccc(CCC(=O)NCc2ccc(N3CC[NH+](C)CC3)cc2)cc1OCC ZINC000217021248 557166906 /nfs/dbraw/zinc/16/69/06/557166906.db2.gz NPUDAZVWDSGTRE-UHFFFAOYSA-N 1 0 425.573 3.485 40 10 IGCBRO CCOC(=O)c1ccc(C)c(NC(=S)NCc2ccc(N3CC[NH+](C)CC3)cc2)c1 ZINC000225776899 557776317 /nfs/dbraw/zinc/77/63/17/557776317.db2.gz IGVFFIONSPAIEV-UHFFFAOYSA-N 1 0 426.586 3.410 40 10 IGCBRO COc1ccc2c3nccc4c5c(ccc(O)c5C[NH+]5CCOCC5)n(c43)c(=O)c2c1OC ZINC000008792317 568927106 /nfs/dbraw/zinc/92/71/06/568927106.db2.gz NBZXFUGJUCAQQK-UHFFFAOYSA-N 1 0 445.475 3.147 40 10 IGCBRO COc1ccc(N2CC[NH+](C[C@@H](O)c3ccc4c(c3)CCCN4C(=O)C3CC3)CC2)cc1 ZINC000019556549 556799325 /nfs/dbraw/zinc/79/93/25/556799325.db2.gz ZNOVEDPVLNUGRX-RUZDIDTESA-N 1 0 435.568 3.240 40 10 IGCBRO COc1cccc2ccc(/C=C3\SC(=S)N(CCCN4CCOCC4)C3=O)nc21 ZINC000102731031 557306453 /nfs/dbraw/zinc/30/64/53/557306453.db2.gz VMHIBNMBDKJHJE-JXAWBTAJSA-N 1 0 429.567 3.167 40 10 IGCBRO COc1ccc(N2CC[NH+](C[C@H]3C(=O)O[C@@H]4CC5=CCC[C@@H](C)[C@@]5(C)[C@H](O)[C@@H]43)CC2)cc1 ZINC000061997021 557829694 /nfs/dbraw/zinc/82/96/94/557829694.db2.gz UNYJANFBGVUIQP-LFIKFTOSSA-N 1 0 440.584 3.102 40 10 IGCBRO CCOC(=O)c1cccc(NC(=S)NCc2ccc(N3CC[NH+](C)CC3)cc2)c1C ZINC000225776872 557776367 /nfs/dbraw/zinc/77/63/67/557776367.db2.gz DHDZHEQHQDMOOZ-UHFFFAOYSA-N 1 0 426.586 3.410 40 10 IGCBRO COc1ccc(N2CC[NH+](C[C@H]3C(=O)O[C@@H]4CC5=CCC[C@@H](C)[C@@]5(C)[C@@H](O)[C@@H]43)CC2)cc1 ZINC000061997023 557829793 /nfs/dbraw/zinc/82/97/93/557829793.db2.gz UNYJANFBGVUIQP-ANRVEWNMSA-N 1 0 440.584 3.102 40 10 IGCBRO CCC(CC)NC(=O)c1[nH]nc2c1COC[C@]21CC[N@H+](Cc2ccc(N(C)C)cc2)C1 ZINC000306124041 568763002 /nfs/dbraw/zinc/76/30/02/568763002.db2.gz BDZLYMUEJSRUFE-XMMPIXPASA-N 1 0 425.577 3.068 40 10 IGCBRO COc1ccc(N2CC[NH+](C[C@@H](O)COCCOc3ccc(C(C)C)cc3)CC2)cc1 ZINC000054176453 568843310 /nfs/dbraw/zinc/84/33/10/568843310.db2.gz DPDZYZNYXBBMJY-HSZRJFAPSA-N 1 0 428.573 3.397 40 10 IGCBRO COc1ccc(N2CC[NH+](C[C@@H](O)COCCOC34CC5CC(CC(C5)C3)C4)CC2)cc1 ZINC000072238832 569582743 /nfs/dbraw/zinc/58/27/43/569582743.db2.gz GOPCKZZYVDMBEX-UEMNXXGQSA-N 1 0 444.616 3.180 40 10 IGCBRO COc1cc(N2CCOCC2)ccc1C[NH+]1CCC(NC(C)=O)(c2ccc(F)cc2)CC1 ZINC000019021119 556693595 /nfs/dbraw/zinc/69/35/95/556693595.db2.gz XBURPULIGDQBRE-UHFFFAOYSA-N 1 0 441.547 3.298 40 10 IGCBRO CC(=O)NC1(c2ccc(F)cc2)CC[NH+](Cc2ccc(N3CCOCC3)c(F)c2)CC1 ZINC000019021090 556693668 /nfs/dbraw/zinc/69/36/68/556693668.db2.gz KQRLULWKSBDZEJ-UHFFFAOYSA-N 1 0 429.511 3.429 40 10 IGCBRO CNc1cc([C@H]2CCC[N@H+](Cc3ccc(N4CCCC4)cc3)C2)nc(CN(C)C(C)=O)n1 ZINC000072370162 556933929 /nfs/dbraw/zinc/93/39/29/556933929.db2.gz HQIJGUZSJBPAME-NRFANRHFSA-N 1 0 436.604 3.476 40 10 IGCBRO COc1ccc2cc(S(=O)(=O)NCc3ccc(N4CC[NH+](C)CC4)cc3)ccc2c1 ZINC000224675585 557639727 /nfs/dbraw/zinc/63/97/27/557639727.db2.gz BIQUKYWNKUPAIG-UHFFFAOYSA-N 1 0 425.554 3.079 40 10 IGCBRO C[NH+]1CCN(c2ccc(CNC(=O)/C(=C/c3ccco3)NC(=O)c3ccccc3)cc2)CC1 ZINC000225520001 557734635 /nfs/dbraw/zinc/73/46/35/557734635.db2.gz OXWVWRCKKYLLSL-MOHJPFBDSA-N 1 0 444.535 3.119 40 10 IGCBRO Cc1ccc(NC(=S)NCc2ccc(N3CC[NH+](C)CC3)cc2)cc1N1CCCC1=O ZINC000225777249 557776554 /nfs/dbraw/zinc/77/65/54/557776554.db2.gz HNZCNSPYEMQIOJ-UHFFFAOYSA-N 1 0 437.613 3.360 40 10 IGCBRO CNc1nc([C@H]2CCN(C(C)=O)C2)nc2c1CN(Cc1ccc(N3CCCCC3)cc1)CC2 ZINC000257214989 568671931 /nfs/dbraw/zinc/67/19/31/568671931.db2.gz COEYEVDNWKLBGX-NRFANRHFSA-N 1 0 448.615 3.403 40 10 IGCBRO CNc1nc([C@H]2CCN(C(C)=O)C2)nc2c1CN(Cc1ccc3c(c1)CCN3C(C)C)CC2 ZINC000257227254 568677651 /nfs/dbraw/zinc/67/76/51/568677651.db2.gz FOISFZLJEGLGDO-NRFANRHFSA-N 1 0 448.615 3.183 40 10 IGCBRO Cc1ccc(O)c(C[N@@H+]2CCC[C@@H]2c2c(-c3ccnc(N4CCCC4)n3)cnn2CCO)c1 ZINC000019133471 556705117 /nfs/dbraw/zinc/70/51/17/556705117.db2.gz IAOHBOGXEWCPBF-JOCHJYFZSA-N 1 0 448.571 3.284 40 10 IGCBRO C[C@H]1CCCN(c2nc3c(c(=O)[nH]2)CC[N@H+](Cc2cc4c5c(c2O)CCCN5CCC4)C3)C1 ZINC000072347347 556918827 /nfs/dbraw/zinc/91/88/27/556918827.db2.gz XKTOZRSSKOSNSC-KRWDZBQOSA-N 1 0 449.599 3.381 40 10 IGCBRO CNc1cc([C@@H]2CCC[N@H+](Cc3ccc(N4CCCC4)cc3)C2)nc(CN(C)C(C)=O)n1 ZINC000072370161 556934091 /nfs/dbraw/zinc/93/40/91/556934091.db2.gz HQIJGUZSJBPAME-OAQYLSRUSA-N 1 0 436.604 3.476 40 10 IGCBRO COc1ccc(N2CCC(O)(C[N@@H+]3CCCC[C@@H]4N(C(C)=O)CCC[C@@]43C)CC2)cc1 ZINC000585262979 557203328 /nfs/dbraw/zinc/20/33/28/557203328.db2.gz SDHWSCKNRGPTCZ-ZEQRLZLVSA-N 1 0 429.605 3.282 40 10 IGCBRO CCOc1ncc([C@]2(O)CCC[C@@H]3C[N@H+](Cc4ccc(N(C)C)cc4)C[C@@H]32)c(OCC)n1 ZINC000072343024 556914877 /nfs/dbraw/zinc/91/48/77/556914877.db2.gz LWLOKSPPPIVBRW-RZTXVSJASA-N 1 0 440.588 3.460 40 10 IGCBRO CCOC(=O)c1ccc(NC(=S)NCc2ccc(N3CC[NH+](C)CC3)cc2)c(C)c1 ZINC000225776927 557776294 /nfs/dbraw/zinc/77/62/94/557776294.db2.gz WYJVOTPKCHHWCN-UHFFFAOYSA-N 1 0 426.586 3.410 40 10 IGCBRO COc1ccc(N2CC[NH+](C[C@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@H](C)[C@]56O[C@@H]6[C@@H]43)CC2)cc1 ZINC000061992793 557829777 /nfs/dbraw/zinc/82/97/77/557829777.db2.gz PRAIGGPCHKMTSE-JVMIVFNJSA-N 1 0 440.584 3.343 40 10 IGCBRO COc1ccc(N2CC[NH+](C[C@H](O)c3ccc4c(c3)CCCN4C(=O)C3CC3)CC2)cc1 ZINC000019556552 556799231 /nfs/dbraw/zinc/79/92/31/556799231.db2.gz ZNOVEDPVLNUGRX-VWLOTQADSA-N 1 0 435.568 3.240 40 10 IGCBRO COc1cc(N2CCOCC2)ccc1C[NH+]1CCC([C@@]2(C)CCCCN(C)C2=O)CC1 ZINC000072371987 556941549 /nfs/dbraw/zinc/94/15/49/556941549.db2.gz BTDGAYMRYLYRHR-RUZDIDTESA-N 1 0 429.605 3.392 40 10 IGCBRO COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(C)n(-c3cc[nH+]cc3)c2C)C1=O ZINC000409245600 557027263 /nfs/dbraw/zinc/02/72/63/557027263.db2.gz WITRNBVSJHGLLJ-DEDYPNTBSA-N 1 0 445.479 3.029 40 10 IGCBRO C[NH+]1CCN(c2ccc(CNS(=O)(=O)Cc3ccc(Cl)cc3Cl)cc2)CC1 ZINC000216948454 557165165 /nfs/dbraw/zinc/16/51/65/557165165.db2.gz IULZKYYIEAMVHP-UHFFFAOYSA-N 1 0 428.385 3.365 40 10 IGCBRO COc1ccc(N2CCC(O)(C[NH+]3CCC(O)(COc4ccc(C)cc4)CC3)CC2)cc1 ZINC000585282357 557221621 /nfs/dbraw/zinc/22/16/21/557221621.db2.gz IFPZLGHSMWQNIM-UHFFFAOYSA-N 1 0 440.584 3.241 40 10 IGCBRO C[NH+]1CCN(c2ccc(CNS(=O)(=O)c3ccc4c(c3)CCC(C)(C)O4)cc2)CC1 ZINC000223707378 557504521 /nfs/dbraw/zinc/50/45/21/557504521.db2.gz SOXHHTMWXGEICC-UHFFFAOYSA-N 1 0 429.586 3.021 40 10 IGCBRO COc1ccc(N2CC[NH+](C[C@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@@]6(CO6)[C@H]5C[C@@H]43)CC2)cc1 ZINC000061991214 557829749 /nfs/dbraw/zinc/82/97/49/557829749.db2.gz BTDFXRGYBMACRJ-SDLUQVTBSA-N 1 0 440.584 3.344 40 10 IGCBRO CCN(CC)c1ccc(C[N@@H+]2CCc3nc(N4CCC[C@@H](C)C4)[nH]c(=O)c3C2)c(O)c1 ZINC000012117877 569224695 /nfs/dbraw/zinc/22/46/95/569224695.db2.gz PQYWYNISLSSRJL-QGZVFWFLSA-N 1 0 425.577 3.116 40 10 IGCBRO COc1ccc(N2CC[NH+](C[C@H](O)c3ccc4c(c3)CCCN4C(=O)C(C)C)CC2)cc1 ZINC000019085746 524426923 /nfs/dbraw/zinc/42/69/23/524426923.db2.gz JPBJEYVSGLUFIJ-VWLOTQADSA-N 1 0 437.584 3.486 40 10 IGCBRO Cc1sc2ncn(CC3(O)CC[NH+](Cc4ccc(N(C)C)cc4)CC3)c(=O)c2c1C ZINC000019561541 556802838 /nfs/dbraw/zinc/80/28/38/556802838.db2.gz IQTLYASZOLWIOX-UHFFFAOYSA-N 1 0 426.586 3.168 40 10 IGCBRO Cc1cc(N2CCOCC2)ccc1C[N@@H+]1C[C@@H](c2ccccn2)[C@]2(C1)CCCCC(=O)N2 ZINC000019570699 556810556 /nfs/dbraw/zinc/81/05/56/556810556.db2.gz AWFZXVYEHYOHDU-JYFHCDHNSA-N 1 0 434.584 3.255 40 10 IGCBRO COc1ccc(N2CC[NH+](C[C@H]3C(=O)O[C@@H]4CC5=CCC[C@H](C)[C@@]5(C)[C@H](O)[C@@H]43)CC2)cc1 ZINC000061997022 557829733 /nfs/dbraw/zinc/82/97/33/557829733.db2.gz UNYJANFBGVUIQP-NSVLHPQCSA-N 1 0 440.584 3.102 40 10 IGCBRO O=C1CCCC[C@]2(C[N@H+](Cc3ccc(N4CCOCC4)c(F)c3)C[C@H]2c2ccccn2)N1 ZINC000019402261 556753932 /nfs/dbraw/zinc/75/39/32/556753932.db2.gz MYEYPPBZJHBNOT-NBGIEHNGSA-N 1 0 438.547 3.086 40 10 IGCBRO COc1ccc(C[NH2+][C@@H]2CCC(=O)N[C@H]2c2cc(F)cc(F)c2)cc1Cn1cccn1 ZINC000019559466 556801286 /nfs/dbraw/zinc/80/12/86/556801286.db2.gz SWXPCUPUUWWRIE-OFNKIYASSA-N 1 0 426.467 3.328 40 10 IGCBRO Cc1cc(N2CCCC2)ccc1C[N@H+]1CCc2c(=O)[nH]c(N3C[C@@H](C)O[C@@H](C)C3)nc2C1 ZINC000072347293 556918689 /nfs/dbraw/zinc/91/86/89/556918689.db2.gz UDISDRQZQVBDFC-KDURUIRLSA-N 1 0 437.588 3.263 40 10 IGCBRO C[C@@H](Oc1ccc(Br)cc1)C(=O)NCc1ccc(N2CC[NH+](C)CC2)cc1 ZINC000219692799 557263078 /nfs/dbraw/zinc/26/30/78/557263078.db2.gz ZHHXCNLXBIHXAC-MRXNPFEDSA-N 1 0 432.362 3.285 40 10 IGCBRO Cc1ccc(O)c(C[N@@H+]2CCC[C@H]2c2c(-c3ccnc(N4CCCC4)n3)cnn2CCO)c1 ZINC000019133475 556705003 /nfs/dbraw/zinc/70/50/03/556705003.db2.gz IAOHBOGXEWCPBF-QFIPXVFZSA-N 1 0 448.571 3.284 40 10 IGCBRO Cc1ccc(O)c(C[N@H+]2C[C@@H](C(=O)NC(C)C)[C@H](c3ccnc(N4CCCCC4)n3)C2)c1 ZINC000019133593 556705037 /nfs/dbraw/zinc/70/50/37/556705037.db2.gz JBMZIFBKCSZVRE-NHCUHLMSSA-N 1 0 437.588 3.221 40 10 IGCBRO CNc1cc([C@@H]2CCC[N@H+](Cc3ccc4c(c3)CCCN4C)C2)nc(CN(C)C(C)=O)n1 ZINC000072370163 556934012 /nfs/dbraw/zinc/93/40/12/556934012.db2.gz JDXBVRMACIIOIU-OAQYLSRUSA-N 1 0 436.604 3.259 40 10 IGCBRO CNc1nc([C@H]2CCN(C(C)=O)C2)nc2c1CN(Cc1ccc(N3CCCC3)c(C)c1)CC2 ZINC000257307942 568714587 /nfs/dbraw/zinc/71/45/87/568714587.db2.gz TUURXISYYJMICE-NRFANRHFSA-N 1 0 448.615 3.321 40 10 IGCBRO CCOc1ncc([C@]2(O)CCC[C@H]3C[N@H+](Cc4ccc(N(C)C)cc4)C[C@H]32)c(OCC)n1 ZINC000248117125 569207124 /nfs/dbraw/zinc/20/71/24/569207124.db2.gz LWLOKSPPPIVBRW-UWUFEASWSA-N 1 0 440.588 3.460 40 10 IGCBRO COCCNc1ncccc1-c1noc([C@@H]2CCC[N@@H+]2Cc2ccc(OC)cc2O)n1 ZINC000035424942 523967234 /nfs/dbraw/zinc/96/72/34/523967234.db2.gz NTMNVSHOFJLHTL-SFHVURJKSA-N 1 0 425.489 3.241 40 10 biogenic,in-vitro IGCBRO COCCOc1ccc(-c2noc([C@@H]3CCC[N@@H+]3Cc3ccc(OC)cc3O)n2)cn1 ZINC000035425469 524041667 /nfs/dbraw/zinc/04/16/67/524041667.db2.gz BIROPNAGKJSGDV-SFHVURJKSA-N 1 0 426.473 3.208 40 10 biogenic,in-vitro IGCBRO COc1ccc(N2CCC[N@H+](CC3CCN(C(=O)Cc4csc(C)n4)CC3)CC2)cc1 ZINC000072338577 524405835 /nfs/dbraw/zinc/40/58/35/524405835.db2.gz GUOKGSHIMKVWMQ-UHFFFAOYSA-N 1 0 442.629 3.454 40 10 IGCBRO c1cc(N2CCC([N@@H+]3CCCN(c4ccc5c(c4)OCCO5)CC3)CC2)cc2c1OCO2 ZINC000012143891 526431840 /nfs/dbraw/zinc/43/18/40/526431840.db2.gz VLVMBGQESQXVHO-UHFFFAOYSA-N 1 0 437.540 3.368 40 10 IGCBRO COc1ccc(N2CCC(O)(C[NH+]3CCC(O)(COc4ccc(F)cc4)CC3)CC2)cc1 ZINC000585282386 557221639 /nfs/dbraw/zinc/22/16/39/557221639.db2.gz ITPYTPABELUMQB-UHFFFAOYSA-N 1 0 444.547 3.072 40 10 IGCBRO CCOc1ncc([C@@]2(O)CCC[C@H]3C[N@H+](Cc4ccc(N(C)C)cc4)C[C@@H]32)c(OCC)n1 ZINC000072343023 556915037 /nfs/dbraw/zinc/91/50/37/556915037.db2.gz LWLOKSPPPIVBRW-JTJYXVOQSA-N 1 0 440.588 3.460 40 10 IGCBRO CC1=NN(c2ccc(C)cc2)C(=O)C1=CNc1cc2[nH]c(=O)[nH]c2cc1N1CC[NH+](C)CC1 ZINC000408535897 555756896 /nfs/dbraw/zinc/75/68/96/555756896.db2.gz UNMNIDJEXAGORL-JXAWBTAJSA-N 1 0 445.527 3.047 40 10 IGCBRO COc1cc(N2CCOCC2)ccc1C[NH+]1CCC([C@]2(C)CCCCN(C)C2=O)CC1 ZINC000072371988 556941626 /nfs/dbraw/zinc/94/16/26/556941626.db2.gz BTDGAYMRYLYRHR-VWLOTQADSA-N 1 0 429.605 3.392 40 10 IGCBRO CCOc1ncc([C@@]2(O)CCC[C@@H]3C[N@H+](Cc4ccc(N(C)C)cc4)C[C@@H]32)c(OCC)n1 ZINC000072343025 556915072 /nfs/dbraw/zinc/91/50/72/556915072.db2.gz LWLOKSPPPIVBRW-WPWBMXPQSA-N 1 0 440.588 3.460 40 10 IGCBRO CN(C)c1ccc(C[N@H+](CCCn2ccnc2)Cc2ccc3c(c2)n(C)c(=O)n3C)cc1 ZINC000013991181 557400109 /nfs/dbraw/zinc/40/01/09/557400109.db2.gz FAZJMSJIDMWVRD-UHFFFAOYSA-N 1 0 432.572 3.232 40 10 IGCBRO Cc1cc(NC(=S)NCc2ccc(N3CC[NH+](C)CC3)cc2)ccc1N1CCCC1=O ZINC000225777228 557776284 /nfs/dbraw/zinc/77/62/84/557776284.db2.gz PUKMQDRPZWIQES-UHFFFAOYSA-N 1 0 437.613 3.360 40 10 IGCBRO COC(=O)c1cc(NC(=S)NCc2ccc(N3CC[NH+](C)CC3)cc2)ccc1Cl ZINC000225776741 557776356 /nfs/dbraw/zinc/77/63/56/557776356.db2.gz BKAURJJVPOVTBJ-UHFFFAOYSA-N 1 0 432.977 3.365 40 10 IGCBRO CC[NH+](CC)CCCNC(=O)c1cnn2c1[nH]c(C)c(Cc1ccc(Cl)cc1)c2=O ZINC000013363622 569314148 /nfs/dbraw/zinc/31/41/48/569314148.db2.gz SKVUHBXCCHDDBO-UHFFFAOYSA-N 1 0 429.952 3.449 40 10 IGCBRO O=c1ccc(-c2cccs2)nn1CC1(O)CC[NH+](Cc2cc(Cl)ccc2O)CC1 ZINC000019344517 556742086 /nfs/dbraw/zinc/74/20/86/556742086.db2.gz KNNWPHQPTTYKLK-UHFFFAOYSA-N 1 0 431.945 3.358 40 10 IGCBRO CCN(CC)c1ccc(C[N@@H+]2CCc3nc(N4CCC[C@H](C)C4)[nH]c(=O)c3C2)c(O)c1 ZINC000072347482 556918544 /nfs/dbraw/zinc/91/85/44/556918544.db2.gz PQYWYNISLSSRJL-KRWDZBQOSA-N 1 0 425.577 3.116 40 10 IGCBRO C[NH+]1CCN(c2ccc(CNS(=O)(=O)Cc3c(Cl)cccc3Cl)cc2)CC1 ZINC000216949358 557165161 /nfs/dbraw/zinc/16/51/61/557165161.db2.gz HYWTYQJVZVTYKP-UHFFFAOYSA-N 1 0 428.385 3.365 40 10 IGCBRO C[C@H](Oc1ccc(Br)cc1)C(=O)NCc1ccc(N2CC[NH+](C)CC2)cc1 ZINC000219692863 557263010 /nfs/dbraw/zinc/26/30/10/557263010.db2.gz ZHHXCNLXBIHXAC-INIZCTEOSA-N 1 0 432.362 3.285 40 10 IGCBRO COc1ccc(N2CC[NH+](C[C@@H](O)c3ccc4c(c3)CCCN4C(=O)C(C)C)CC2)cc1 ZINC000019085744 556699611 /nfs/dbraw/zinc/69/96/11/556699611.db2.gz JPBJEYVSGLUFIJ-RUZDIDTESA-N 1 0 437.584 3.486 40 10 IGCBRO CC[C@H]1C[N@H+](Cc2ccc(OC)cc2O)CC[C@H]1CC(=O)N1CCC(C(=O)OC)CC1 ZINC000008300200 291355835 /nfs/dbraw/zinc/35/58/35/291355835.db2.gz GUNPMJUJBNVBGD-HKUYNNGSSA-N 1 0 432.561 3.051 40 10 biogenic,in-vitro IGCBRO COc1cc2nc3cc([N+](=O)[O-])ccc3c(NCCC[NH2+]CC(C)(C)O)c2cc1OC ZINC000004428889 555994562 /nfs/dbraw/zinc/99/45/62/555994562.db2.gz GEAQDMLOZUIVGN-UHFFFAOYSA-N 1 0 428.489 3.476 40 10 IGCBRO CC(=O)N1C[C@H](C(N)=O)[C@@H](c2ccc(C[N@@H+](C)Cc3ccc(N4CCCC4)cc3C)cc2)C1 ZINC000019699238 556858475 /nfs/dbraw/zinc/85/84/75/556858475.db2.gz MXBXSUMSLYRDAS-FTJBHMTQSA-N 1 0 448.611 3.274 40 10 IGCBRO CNc1nc(C2CC[NH+](Cc3ccc(N4CCCC4)cc3)CC2)nc2c1CCN(C(C)=O)C2 ZINC000019710953 556875112 /nfs/dbraw/zinc/87/51/12/556875112.db2.gz NYSAYPWNLFLWBE-UHFFFAOYSA-N 1 0 448.615 3.403 40 10 IGCBRO COc1ccc(N2CC[NH+](C[C@H](O)COCCOc3ccc(C(C)C)cc3)CC2)cc1 ZINC000054176455 568843398 /nfs/dbraw/zinc/84/33/98/568843398.db2.gz DPDZYZNYXBBMJY-QHCPKHFHSA-N 1 0 428.573 3.397 40 10 IGCBRO CCOc1cccc(C[NH+]2CCC(c3nc(C)c(C)c(N4CCOCC4)n3)CC2)c1O ZINC000019520006 556775558 /nfs/dbraw/zinc/77/55/58/556775558.db2.gz DAHMQRPMDNEIMU-UHFFFAOYSA-N 1 0 426.561 3.414 40 10 IGCBRO Cc1cc(OCC(=O)NCc2ccc(N3CC[NH+](C)CC3)cc2)ccc1Br ZINC000216950439 557165368 /nfs/dbraw/zinc/16/53/68/557165368.db2.gz ZEXQFVXRPLHZIX-UHFFFAOYSA-N 1 0 432.362 3.205 40 10 IGCBRO COC(=O)c1ccc(Cl)c(NC(=S)NCc2ccc(N3CC[NH+](C)CC3)cc2)c1 ZINC000225776769 557776345 /nfs/dbraw/zinc/77/63/45/557776345.db2.gz LEKRKBDYLOBYIK-UHFFFAOYSA-N 1 0 432.977 3.365 40 10 IGCBRO Cc1cc(-c2cnc(N3CCOCC3)nc2C2CC[NH+](Cc3ccccc3O)CC2)on1 ZINC000019123240 556702115 /nfs/dbraw/zinc/70/21/15/556702115.db2.gz GCRZENXENHRCGJ-UHFFFAOYSA-N 1 0 435.528 3.362 40 10 IGCBRO Cc1ccc(C[N@H+]2C[C@@H](C(=O)NC(C)C)[C@H](c3ccnc(N4CCCCC4)n3)C2)c(O)c1 ZINC000019133815 556705262 /nfs/dbraw/zinc/70/52/62/556705262.db2.gz KUKRZZYJXACFQQ-NHCUHLMSSA-N 1 0 437.588 3.221 40 10 IGCBRO C[C@@H]1CCCN(c2nc3c(c(=O)[nH]2)CC[N@H+](Cc2cc4c5c(c2O)CCCN5CCC4)C3)C1 ZINC000072347346 556918737 /nfs/dbraw/zinc/91/87/37/556918737.db2.gz XKTOZRSSKOSNSC-QGZVFWFLSA-N 1 0 449.599 3.381 40 10 IGCBRO C[NH+]1CCN(c2ccc(CNS(=O)(=O)Cc3ccc(Cl)c(Cl)c3)cc2)CC1 ZINC000216948564 557165138 /nfs/dbraw/zinc/16/51/38/557165138.db2.gz KVMXCHFKXRIIAW-UHFFFAOYSA-N 1 0 428.385 3.365 40 10 IGCBRO COc1ccc(N2CCC(O)(C[NH+]3CCC(O)(COc4ccccc4F)CC3)CC2)cc1 ZINC000585282076 557221358 /nfs/dbraw/zinc/22/13/58/557221358.db2.gz GVNFRFJINJRKIY-UHFFFAOYSA-N 1 0 444.547 3.072 40 10 IGCBRO CCc1ccc(OCC(=O)NCc2ccc(N3CC[NH+](C)CC3)cc2)c(Br)c1 ZINC000217009909 557166451 /nfs/dbraw/zinc/16/64/51/557166451.db2.gz FCPFETUKFKFFCJ-UHFFFAOYSA-N 1 0 446.389 3.459 40 10 IGCBRO CNc1nc([C@@H]2CCN(C(C)=O)C2)nc2c1CN(Cc1ccc3c(c1)CCN3C(C)C)CC2 ZINC000257227255 568677596 /nfs/dbraw/zinc/67/75/96/568677596.db2.gz FOISFZLJEGLGDO-OAQYLSRUSA-N 1 0 448.615 3.183 40 10 IGCBRO CCOc1ncc([C@]2(O)CCC[C@@H]3C[N@H+](Cc4ccc(N(C)C)cc4)C[C@H]32)c(OCC)n1 ZINC000248117121 569207076 /nfs/dbraw/zinc/20/70/76/569207076.db2.gz LWLOKSPPPIVBRW-OPJGWUQDSA-N 1 0 440.588 3.460 40 10 IGCBRO