smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(C[N@H+]2C[C@@H]3Cc4nnc(C(=O)NCC[NH+](C)C)n4C[C@@H]3C2)s1 ZINC000306136220 206203388 /nfs/dbraw/zinc/20/33/88/206203388.db2.gz PNCYVTZAZBVPTA-GJZGRUSLSA-N 2 0 388.541 1.244 40 0 GDABRP C[NH+](C)CCOc1ccc(C[N@H+](C)C[C@@]2(O)CCCN(c3cnccn3)C2)cc1 ZINC000257265212 570488232 /nfs/dbraw/zinc/48/82/32/570488232.db2.gz LXTHEGVGHLHMRB-QFIPXVFZSA-N 2 0 399.539 1.880 40 0 GDABRP CCN1CC[C@]2(C[N@H+](CCOC)CC23CC[NH+](Cc2ccccn2)CC3)C1=O ZINC000096036432 571096430 /nfs/dbraw/zinc/09/64/30/571096430.db2.gz BLBNEKJGWQGIRO-QFIPXVFZSA-N 2 0 386.540 1.864 40 0 GDABRP COc1ccc(C[N@@H+]2CC[C@H](c3nn(CC[NH3+])c4nccnc34)C2)cc1OC ZINC000019560818 571005340 /nfs/dbraw/zinc/00/53/40/571005340.db2.gz VXDSQWYWACJEFE-HNNXBMFYSA-N 2 0 382.468 1.792 40 0 GDABRP C[NH+]1CCN(CCCNC(=O)C2CC[NH+](Cc3ccc(F)cc3)CC2)CC1 ZINC000044913749 205091374 /nfs/dbraw/zinc/09/13/74/205091374.db2.gz HWAZMZNRPGRCNM-UHFFFAOYSA-N 2 0 376.520 1.791 40 0 GDABRP C[NH+](C)CCNC(=O)c1nnc2n1C[C@@H]1C[N@@H+](Cc3ccccc3F)C[C@H]1C2 ZINC000306130999 206202090 /nfs/dbraw/zinc/20/20/90/206202090.db2.gz JUKMFQFKLAYLSG-CVEARBPZSA-N 2 0 386.475 1.013 40 0 GDABRP Cn1ccnc1C1(O)C[C@H]2CC[C@@H](C1)[N@H+]2CC(C)(C)CN1CC[NH+](C)CC1 ZINC000022913610 570334176 /nfs/dbraw/zinc/33/41/76/570334176.db2.gz HXFJQLPKVPHFKS-HTZLVSCSSA-N 2 0 375.561 1.508 40 0 GDABRP C[NH2+][C@H]1CC2(CCN(C(=O)c3ccc(OCCC[NH3+])cc3)CC2)OC[C@]1(C)O ZINC000257316361 206178140 /nfs/dbraw/zinc/17/81/40/206178140.db2.gz VFFIUACLSMBCOT-ICSRJNTNSA-N 2 0 391.512 1.148 40 0 GDABRP CC[NH+](CC)CCNC(=O)[C@@]1(Cc2cc([C@@H]3CCOC3)no2)CCC[NH2+]C1 ZINC000057773557 205960572 /nfs/dbraw/zinc/96/05/72/205960572.db2.gz XGVOKLHYGIRGDK-OXQOHEQNSA-N 2 0 378.517 1.549 40 0 GDABRP [NH3+]CCCOc1ccc(C(=O)N[C@@H]2CCCC[C@@H]([NH+]3CCOCC3)[C@@H]2O)cc1 ZINC000257250671 206166294 /nfs/dbraw/zinc/16/62/94/206166294.db2.gz JNMPWEWEIQDISF-VAMGGRTRSA-N 2 0 391.512 1.148 40 0 GDABRP COCC[NH+]1CCN(c2ccc3ccc(C(=O)N4CCC[N@H+](C)CC4)cn32)CC1 ZINC000063527489 206219002 /nfs/dbraw/zinc/21/90/02/206219002.db2.gz HUSKLSLQDWBMFL-UHFFFAOYSA-N 2 0 399.539 1.485 40 0 GDABRP CCOC(=O)[C@@]12CN(CC[NH+](C)C)C[C@@H]1C[N@H+](CC1CCOCC1)CCC2 ZINC000096055949 571098110 /nfs/dbraw/zinc/09/81/10/571098110.db2.gz PJDNDVKKDFREPZ-FPOVZHCZSA-N 2 0 381.561 1.552 40 0 GDABRP Cc1ccc(C[N@@H+]2C[C@@H]3Cn4c(nnc4C(=O)NCC[NH+](C)C)C[C@@H]3C2)cc1C ZINC000306138859 206205795 /nfs/dbraw/zinc/20/57/95/206205795.db2.gz SJLRRWCMNRMTFR-RTBURBONSA-N 2 0 396.539 1.491 40 0 GDABRP C[NH+](C)CCNC(=O)c1nnc2n1C[C@@H]1C[N@@H+](Cc3ccccc3F)C[C@@H]1C2 ZINC000306131000 206200953 /nfs/dbraw/zinc/20/09/53/206200953.db2.gz JUKMFQFKLAYLSG-HOTGVXAUSA-N 2 0 386.475 1.013 40 0 GDABRP COCC[N@@H+]1CCC[C@@H](CN(C)C(=O)c2ccccc2-n2cc(C[NH3+])cn2)C1 ZINC000257324908 206180287 /nfs/dbraw/zinc/18/02/87/206180287.db2.gz WQSOJTAUANCANY-KRWDZBQOSA-N 2 0 385.512 1.761 40 0 GDABRP COc1ccccc1[C@@H]1NC(=[NH+]CC[NH+]2CCCCC2)Nc2nc(C)cc(=O)n21 ZINC000009289601 570774908 /nfs/dbraw/zinc/77/49/08/570774908.db2.gz HTPGYGBUVNXFGV-LJQANCHMSA-N 2 0 396.495 1.964 40 0 GDABRP COc1ccc(C[N@H+](C)C[C@@]2(O)CCCN(C(=O)C3CC[NH2+]CC3)CC2)cc1 ZINC000257228971 206162344 /nfs/dbraw/zinc/16/23/44/206162344.db2.gz FWAZFLUTCUCRAQ-JOCHJYFZSA-N 2 0 389.540 1.870 40 0 GDABRP Cc1ccc(C[N@H+]2C[C@H]3Cc4nnc(C(=O)NCC[NH+](C)C)n4C[C@@H]3C2)cc1C ZINC000306138856 206204826 /nfs/dbraw/zinc/20/48/26/206204826.db2.gz SJLRRWCMNRMTFR-MOPGFXCFSA-N 2 0 396.539 1.491 40 0 GDABRP C[NH+](C)CCNC(=O)c1nnc2n1C[C@H]1C[N@@H+](Cc3ccccc3F)C[C@H]1C2 ZINC000306131001 206201752 /nfs/dbraw/zinc/20/17/52/206201752.db2.gz JUKMFQFKLAYLSG-HZPDHXFCSA-N 2 0 386.475 1.013 40 0 GDABRP COc1ccccc1[C@H]1NC(=[NH+]CC[NH+]2CCCCC2)Nc2nc(C)cc(=O)n21 ZINC000009289598 570774895 /nfs/dbraw/zinc/77/48/95/570774895.db2.gz HTPGYGBUVNXFGV-IBGZPJMESA-N 2 0 396.495 1.964 40 0 GDABRP CC[NH+](CC)CCNC(=O)[C@]1(Cc2cc([C@H]3CCOC3)no2)CCC[NH2+]C1 ZINC000057773560 570373976 /nfs/dbraw/zinc/37/39/76/570373976.db2.gz XGVOKLHYGIRGDK-JXFKEZNVSA-N 2 0 378.517 1.549 40 0 GDABRP Cc1cc(N2CC[C@](O)(C[N@@H+](C)Cc3ccc(OCC[NH+](C)C)cc3)C2)ncn1 ZINC000257276545 570488541 /nfs/dbraw/zinc/48/85/41/570488541.db2.gz NUFQNLLJOUXCLR-QFIPXVFZSA-N 2 0 399.539 1.799 40 0 GDABRP CNC(=O)[C@@H]1C[C@@H]([NH3+])[C@H](c2ccccc2)N1C(=O)c1ccc(OCCC[NH3+])cc1 ZINC000257247872 206166285 /nfs/dbraw/zinc/16/62/85/206166285.db2.gz JAXZZAHWFQNOEI-AABGKKOBSA-N 2 0 396.491 1.443 40 0 GDABRP [NH3+]CCC(=O)NC[C@]1(c2ccccc2)CC[C@@H](O)[C@H]([NH+]2CCOCC2)CC1 ZINC000257229128 206162614 /nfs/dbraw/zinc/16/26/14/206162614.db2.gz FWTNQKOPFSGRHL-SFHLNBCPSA-N 2 0 375.513 1.025 40 0 GDABRP Cc1ccc(C[N@H+]2C[C@H]3Cc4nnc(C(=O)NCC[NH+](C)C)n4C[C@@H]3C2)s1 ZINC000306136219 206202796 /nfs/dbraw/zinc/20/27/96/206202796.db2.gz PNCYVTZAZBVPTA-CABCVRRESA-N 2 0 388.541 1.244 40 0 GDABRP CC[NH+](CC)CCNC(=O)[C@]1(Cc2cc([C@@H]3CCOC3)no2)CCC[NH2+]C1 ZINC000057773554 570373937 /nfs/dbraw/zinc/37/39/37/570373937.db2.gz XGVOKLHYGIRGDK-UZLBHIALSA-N 2 0 378.517 1.549 40 0 GDABRP CCN1CC[C@]2(C[N@H+](CCOC)CC23CC[NH+](Cc2cnn(C)c2)CC3)C1=O ZINC000096036420 571096615 /nfs/dbraw/zinc/09/66/15/571096615.db2.gz UWNSJWVWYSRTTP-NRFANRHFSA-N 2 0 389.544 1.203 40 0 GDABRP COc1cc2c(cc1C[N@@H+]1CCC[C@H](c3nnc4n3CC[NH2+]CC4)C1)OCCO2 ZINC000019709356 207150217 /nfs/dbraw/zinc/15/02/17/207150217.db2.gz QYNFDJWKBFCNML-HNNXBMFYSA-N 2 0 399.495 1.583 40 0 GDABRP O=C(N[C@@H]1CC[C@@H]([NH+]2CCCC2)[C@@H]1O)c1ccc(OCC[NH+]2CCCC2)cc1 ZINC000257218505 209057764 /nfs/dbraw/zinc/05/77/64/209057764.db2.gz DDJHFQLSDYDKJS-NJDAHSKKSA-N 2 0 387.524 1.879 40 0 GDABRP COc1ccc(C[N@H+](C)C[C@]2(O)CCCN(C(=O)C3CC[NH2+]CC3)CC2)cc1 ZINC000257228972 570764490 /nfs/dbraw/zinc/76/44/90/570764490.db2.gz FWAZFLUTCUCRAQ-QFIPXVFZSA-N 2 0 389.540 1.870 40 0 GDABRP CC[C@H]1CCCC[N@@H+]1CC(=O)NCCn1nc([C@@H]2CC[NH2+]C2)c2cccnc21 ZINC000019500964 207126681 /nfs/dbraw/zinc/12/66/81/207126681.db2.gz YOADQRPZWSYJTC-SJORKVTESA-N 2 0 384.528 1.889 40 0 GDABRP CCc1ccc(C[N@H+]2C[C@H]3Cc4nnc(C(=O)NCC[NH+](C)C)n4C[C@@H]3C2)cc1 ZINC000306135164 209103229 /nfs/dbraw/zinc/10/32/29/209103229.db2.gz OJQULLTWGFHKCK-MOPGFXCFSA-N 2 0 396.539 1.436 40 0 GDABRP C[NH+](C)CCCNc1nc(NCCC2CC[NH2+]CC2)cc(-c2cccnc2)n1 ZINC000328970777 570210132 /nfs/dbraw/zinc/21/01/32/570210132.db2.gz DMJPYSWZNNFZSJ-UHFFFAOYSA-N 2 0 383.544 1.548 40 0 GDABRP CC[C@@H]1CCCC[N@@H+]1CC(=O)NCCn1nc([C@H]2CC[NH2+]C2)c2cccnc21 ZINC000257336341 570909065 /nfs/dbraw/zinc/90/90/65/570909065.db2.gz YOADQRPZWSYJTC-DLBZAZTESA-N 2 0 384.528 1.889 40 0 GDABRP C[N@@H+]1C[C@H](c2ccccc2)[C@H]2CN(C(=O)[C@@H]3CCC[NH+](CC(N)=O)C3)CC[C@H]21 ZINC000257332239 209076046 /nfs/dbraw/zinc/07/60/46/209076046.db2.gz XWISMVOZMQGNQC-UAFMIMERSA-N 2 0 384.524 1.130 40 0 GDABRP COc1cc(CN2C[C@H](O)[C@@H]([NH+](C)C)C2)ccc1OCC[NH+]1CCC(C)CC1 ZINC000585270912 570239352 /nfs/dbraw/zinc/23/93/52/570239352.db2.gz CIQXUOFQPNSSLZ-PMACEKPBSA-N 2 0 391.556 1.913 40 0 GDABRP O=C(NCCC[NH2+]CCCC[NH2+]CCCNC(=O)C(F)(F)F)C(F)(F)F ZINC000005501424 570443061 /nfs/dbraw/zinc/44/30/61/570443061.db2.gz RYJYHDWBXOJJKP-UHFFFAOYSA-N 2 0 394.360 1.083 40 0 GDABRP Cc1ccc(C[N@H+]2C[C@@H]3Cc4nnc(C(=O)NCC[NH+](C)C)n4C[C@H]3C2)cc1C ZINC000306138858 209106728 /nfs/dbraw/zinc/10/67/28/209106728.db2.gz SJLRRWCMNRMTFR-RBUKOAKNSA-N 2 0 396.539 1.491 40 0 GDABRP N=C(NC(N)=[NH2+])Nc1ccc(Sc2ccc(NC(=N)NC(N)=[NH2+])cc2)cc1 ZINC000008614396 221047075 /nfs/dbraw/zinc/04/70/75/221047075.db2.gz CZBHHSROUPCMMM-UHFFFAOYSA-N 2 0 384.473 1.497 40 0 GDABRP C[NH+](C)CCNC(=O)c1nnc2n1CC1(CC2)CC[NH+](Cc2ccccn2)CC1 ZINC000306131596 209101165 /nfs/dbraw/zinc/10/11/65/209101165.db2.gz KJNMFHZAFBNBBU-UHFFFAOYSA-N 2 0 397.527 1.193 40 0 GDABRP CCn1nc(CC(=O)N(CC[NH+](C)C)C2CC[NH+](C)CC2)c2ccccc2c1=O ZINC000012238246 570629385 /nfs/dbraw/zinc/62/93/85/570629385.db2.gz GVKSSVKLHHQQTO-UHFFFAOYSA-N 2 0 399.539 1.443 40 0 GDABRP CSCCN1CCC[N@H+](CCSC)CCN(C)CCC[NH+](C)CC1 ZINC000068604329 530790169 /nfs/dbraw/zinc/79/01/69/530790169.db2.gz FVKVBIGBHDSTJM-UHFFFAOYSA-N 2 0 376.680 1.974 40 0 GDABRP [NH3+]C1(CCCCCCCCCCC(=O)[O-])CNCC[NH2+]CC[NH2+]CCNC1 ZINC000031841692 207385713 /nfs/dbraw/zinc/38/57/13/207385713.db2.gz NKJFELGJBFPNRL-UHFFFAOYSA-N 2 0 385.597 1.042 40 0 GDABRP C[NH2+]CCOc1cccc(C(=O)N[C@@H]2CCCC[C@@H]([NH+]3CCOCC3)[C@@H]2O)c1 ZINC000257298099 209071053 /nfs/dbraw/zinc/07/10/53/209071053.db2.gz RKDHHJNFVPWOGR-VAMGGRTRSA-N 2 0 391.512 1.019 40 0 GDABRP O=C(c1ccc(Cl)cc1)N1CC[C@](O)(C[NH2+]CCC[NH+]2CCCC2)[C@@H](O)C1 ZINC000585285651 570255258 /nfs/dbraw/zinc/25/52/58/570255258.db2.gz RLTPIPVUTZWTIB-ICSRJNTNSA-N 2 0 395.931 1.353 40 0 GDABRP Cn1cc(C[NH+]2CCC3(CC[C@@]4(C(=O)N5CCCC5)C[N@H+](C)C[C@@H]34)CC2)cn1 ZINC000097952834 208362924 /nfs/dbraw/zinc/36/29/24/208362924.db2.gz PDZFXQRLLMZOPO-SIKLNZKXSA-N 2 0 385.556 1.967 40 0 GDABRP CC[C@H]1CCCC[N@@H+]1CC(=O)NCCn1nc([C@H]2CC[NH2+]C2)c2cccnc21 ZINC000257336342 570908956 /nfs/dbraw/zinc/90/89/56/570908956.db2.gz YOADQRPZWSYJTC-IRXDYDNUSA-N 2 0 384.528 1.889 40 0 GDABRP CC1CC[NH+](CC2(NC(=O)[C@H]3CCC[N@H+](CC(N)=O)C3)CCCCC2)CC1 ZINC000019663712 207147148 /nfs/dbraw/zinc/14/71/48/207147148.db2.gz SUTPUTWVDTUYFB-SFHVURJKSA-N 2 0 378.561 1.735 40 0 GDABRP [NH3+]CC(=O)N[C@@H]1C[C@@H](Oc2cccc(F)c2)[C@H](O)[C@H]1[N@@H+]1CCc2ccccc2C1 ZINC000585262433 570230500 /nfs/dbraw/zinc/23/05/00/570230500.db2.gz CWLUNJYDHVVPKG-WKDRNLAYSA-N 2 0 399.466 1.208 40 0 GDABRP C[NH+]1CCN(CC(C)(C)C[N@@H+]2CCc3nc(-c4ccncc4)[nH]c(=O)c3C2)CC1 ZINC000023093269 207268360 /nfs/dbraw/zinc/26/83/60/207268360.db2.gz WPFHHTYXUWWOQA-UHFFFAOYSA-N 2 0 396.539 1.464 40 0 GDABRP CC1CC[NH+](CC2(NC(=O)[C@@H]3CCC[N@H+](CC(N)=O)C3)CCCCC2)CC1 ZINC000019663709 207147408 /nfs/dbraw/zinc/14/74/08/207147408.db2.gz SUTPUTWVDTUYFB-GOSISDBHSA-N 2 0 378.561 1.735 40 0 GDABRP CCN1CC[C@@]2(C[N@H+](CCOC)CC23CC[NH+](CC2CCOCC2)CC3)C1=O ZINC000096036437 208252572 /nfs/dbraw/zinc/25/25/72/208252572.db2.gz UBLMDWYIAQJGCZ-JOCHJYFZSA-N 2 0 393.572 1.696 40 0 GDABRP Cc1cc(N2CC[C@@](O)(C[N@@H+](C)Cc3ccc(OCC[NH+](C)C)cc3)C2)ncn1 ZINC000257276544 570488623 /nfs/dbraw/zinc/48/86/23/570488623.db2.gz NUFQNLLJOUXCLR-JOCHJYFZSA-N 2 0 399.539 1.799 40 0 GDABRP C[NH+]1CCCN(C(=O)NCCCCCCNC(=O)N2CCC[N@@H+](C)CC2)CC1 ZINC000019074981 207101544 /nfs/dbraw/zinc/10/15/44/207101544.db2.gz ZMTWNQNIAXHYNI-UHFFFAOYSA-N 2 0 396.580 1.241 40 0 GDABRP COc1ccc(OCC[NH2+]CCn2nc([C@@H]3CC[NH2+]C3)c3nccnc32)cc1 ZINC000019556874 207132151 /nfs/dbraw/zinc/13/21/51/207132151.db2.gz BFCDTYAIBNMFDY-OAHLLOKOSA-N 2 0 382.468 1.580 40 0 GDABRP O[C@]1(C[NH2+]Cc2cccc(CN3CCOCC3)c2)CCN(c2ccccn2)C1 ZINC000585270832 570239038 /nfs/dbraw/zinc/23/90/38/570239038.db2.gz BNMWCUZYDKTSAS-QFIPXVFZSA-N 3 0 382.508 1.645 40 0 GDABRP CCN1CC[C@]2(C[N@H+](CCOC)CC23CC[NH+](CC2CCOCC2)CC3)C1=O ZINC000096036436 211294027 /nfs/dbraw/zinc/29/40/27/211294027.db2.gz UBLMDWYIAQJGCZ-QFIPXVFZSA-N 2 0 393.572 1.696 40 0 GDABRP Cc1ccc(C[N@@H+]2C[C@@H]3Cn4c(nnc4C(=O)NCC[NH+](C)C)C[C@@H]3C2)s1 ZINC000306136221 212051158 /nfs/dbraw/zinc/05/11/58/212051158.db2.gz PNCYVTZAZBVPTA-HUUCEWRRSA-N 2 0 388.541 1.244 40 0 GDABRP COc1cccc(C[N@@H+]2CC[C@@H](c3nn(CC[NH3+])c4nccnc34)C2)c1OC ZINC000019567599 210264881 /nfs/dbraw/zinc/26/48/81/210264881.db2.gz LAYWRKKRZJMCRM-CQSZACIVSA-N 2 0 382.468 1.792 40 0 GDABRP CCc1ccc(C[N@@H+]2C[C@@H]3Cn4c(nnc4C(=O)NCC[NH+](C)C)C[C@@H]3C2)cc1 ZINC000306135167 212051352 /nfs/dbraw/zinc/05/13/52/212051352.db2.gz OJQULLTWGFHKCK-RTBURBONSA-N 2 0 396.539 1.436 40 0 GDABRP COCC[N@@H+]1CCC[C@H](CN(C)C(=O)c2ccccc2-n2cc(C[NH3+])cn2)C1 ZINC000257324909 212025976 /nfs/dbraw/zinc/02/59/76/212025976.db2.gz WQSOJTAUANCANY-QGZVFWFLSA-N 2 0 385.512 1.761 40 0 GDABRP CCN1CC[C@@]2(C[N@H+](CCOC)CC23CC[NH+](Cc2ccccn2)CC3)C1=O ZINC000096036433 211294171 /nfs/dbraw/zinc/29/41/71/211294171.db2.gz BLBNEKJGWQGIRO-JOCHJYFZSA-N 2 0 386.540 1.864 40 0 GDABRP C[N@H+](Cc1ccccc1)[C@@H]1[C@@H](O)[C@H](Oc2cccc(F)c2)C[C@H]1NC(=O)C[NH3+] ZINC000585262429 570230338 /nfs/dbraw/zinc/23/03/38/570230338.db2.gz BQHJDAZGWIOWNK-QCFAMHMHSA-N 2 0 387.455 1.282 40 0 GDABRP CC[C@@H]1CCCC[N@@H+]1CC(=O)NCCn1nc([C@@H]2CC[NH2+]C2)c2cccnc21 ZINC000019500963 210254503 /nfs/dbraw/zinc/25/45/03/210254503.db2.gz YOADQRPZWSYJTC-IAGOWNOFSA-N 2 0 384.528 1.889 40 0 GDABRP C[NH+](C)CCCNc1nc(NCCN2CC[NH+](C)CC2)cc(-c2ccccc2)n1 ZINC000329071337 209161378 /nfs/dbraw/zinc/16/13/78/209161378.db2.gz ZOVBOOMVLABERT-UHFFFAOYSA-N 2 0 397.571 1.010 40 0 GDABRP C[NH+](C)CC(=O)NC[C@]1(c2ccccc2)CC[C@H](O)[C@@H]([NH+]2CCOCC2)CC1 ZINC000257239288 212009151 /nfs/dbraw/zinc/00/91/51/212009151.db2.gz HORGVNCUJFOJGO-JAXLGGSGSA-N 2 0 389.540 1.238 40 0 GDABRP CNC(=O)[C@@H]1C[C@@H]([NH3+])[C@H](c2ccccc2)N1C(=O)c1cccc(OCC[NH2+]C)c1 ZINC000257324748 212026117 /nfs/dbraw/zinc/02/61/17/212026117.db2.gz WPZDQKMBGRZJOD-AABGKKOBSA-N 2 0 396.491 1.314 40 0 GDABRP C[NH+](C)CCCNc1nc(NCCC2CC[NH2+]CC2)cc(-c2ccccn2)n1 ZINC000329061688 209159232 /nfs/dbraw/zinc/15/92/32/209159232.db2.gz WSOVKNFCMGJGCS-UHFFFAOYSA-N 2 0 383.544 1.548 40 0 GDABRP [NH3+]CCCC(=O)NCCCCCC[NH2+]CCCCCCNC(=O)CCC[NH3+] ZINC000004991083 570422090 /nfs/dbraw/zinc/42/20/90/570422090.db2.gz UZFYQHVFCHBRDM-UHFFFAOYSA-N 3 0 385.597 1.407 40 0 GDABRP COC(=O)[C@@H]1C[C@@H]([NH3+])[C@H](c2ccccc2)N1C(=O)c1ccc(OCCC[NH3+])cc1 ZINC000257206636 212003736 /nfs/dbraw/zinc/00/37/36/212003736.db2.gz BEHMIRMIJNAZIL-AABGKKOBSA-N 2 0 397.475 1.870 40 0 GDABRP CC[NH+]1CCC2(CC[N@H+](CC(=O)N3[C@@H]4CC[C@H]3Cc3nnsc34)C2)CC1 ZINC000012407675 570654456 /nfs/dbraw/zinc/65/44/56/570654456.db2.gz HPTIOUJUTKBMQG-GOEBONIOSA-N 2 0 375.542 1.934 40 0 GDABRP CN(C(=O)c1ccc(OCCC[NH3+])cc1)[C@@H]1CCC[C@@H]([NH+]2CCCC2)[C@@H]1O ZINC000257335317 212026096 /nfs/dbraw/zinc/02/60/96/212026096.db2.gz YJQQGZLZCGDWGD-VAMGGRTRSA-N 2 0 375.513 1.864 40 0 GDABRP C[NH+]1CCN(CCCNC(=O)C2CC[NH+](Cc3ccccc3F)CC2)CC1 ZINC000044913744 570642906 /nfs/dbraw/zinc/64/29/06/570642906.db2.gz CSJYSCKKGJUKDY-UHFFFAOYSA-N 2 0 376.520 1.791 40 0 GDABRP C[N@@H+]1C[C@H](c2ccccc2)[C@H]2CN(C(=O)[C@H]3CCC[NH+](CC(N)=O)C3)CC[C@H]21 ZINC000257332238 212025555 /nfs/dbraw/zinc/02/55/55/212025555.db2.gz XWISMVOZMQGNQC-MTQWCTHYSA-N 2 0 384.524 1.130 40 0 GDABRP C[NH+](C)CCCNc1nc(NCCC2CC[NH2+]CC2)cc(-c2ccncc2)n1 ZINC000329064339 209160223 /nfs/dbraw/zinc/16/02/23/209160223.db2.gz XJDBFEBPNFUOHZ-UHFFFAOYSA-N 2 0 383.544 1.548 40 0 GDABRP C[NH2+]Cc1cn(C[C@H]2C[C@@H]3CC[N@@H+]2C[C@@H]3C(=O)NCc2ccc(F)cc2)nn1 ZINC000008299324 291108692 /nfs/dbraw/zinc/10/86/92/291108692.db2.gz WBGKYRXVUIZGDT-IPELMVKDSA-N 2 0 386.475 1.163 40 0 biogenic,in-vitro GDABRP CC[NH+](CC)CCNC(=O)[C@@]1(Cc2cc([C@H]3CCOC3)no2)CCC[NH2+]C1 ZINC000057773566 570374072 /nfs/dbraw/zinc/37/40/72/570374072.db2.gz XGVOKLHYGIRGDK-OXJNMPFZSA-N 2 0 378.517 1.549 40 0 GDABRP C[NH2+]CCOc1cccc(C(=O)N2[C@H](C(=O)OC)C[C@@H]([NH3+])[C@@H]2c2ccccc2)c1 ZINC000257230585 212006831 /nfs/dbraw/zinc/00/68/31/212006831.db2.gz GCYNJXADRYGSQU-AABGKKOBSA-N 2 0 397.475 1.741 40 0 GDABRP O[C@H]1C[N@H+](Cc2cccc(OCC[NH+]3CCCCC3)c2)C[C@@H]1N1CCOCC1 ZINC000257295001 570488951 /nfs/dbraw/zinc/48/89/51/570488951.db2.gz QWOJZFNXLGOAAI-VXKWHMMOSA-N 2 0 389.540 1.429 40 0 GDABRP C[NH2+]CCOc1cccc(C(=O)N(C)[C@@H]2CCC[C@@H]([NH+]3CCCC3)[C@@H]2O)c1 ZINC000257299750 212020615 /nfs/dbraw/zinc/02/06/15/212020615.db2.gz RRKMIRHDBQORQS-VAMGGRTRSA-N 2 0 375.513 1.735 40 0 GDABRP O=C(c1ccccc1C[NH+]1CCCC1)N1CCn2c(nnc2[C@H]2CCC[NH2+]C2)C1 ZINC000072372160 211102061 /nfs/dbraw/zinc/10/20/61/211102061.db2.gz PJZVXCFPPFKPGS-KRWDZBQOSA-N 2 0 394.523 1.997 40 0 GDABRP C[NH+](C)CCOc1ccc(C[N@H+](C)C[C@]2(O)CCCN(c3cnccn3)C2)cc1 ZINC000257265211 570487740 /nfs/dbraw/zinc/48/77/40/570487740.db2.gz LXTHEGVGHLHMRB-JOCHJYFZSA-N 2 0 399.539 1.880 40 0 GDABRP C[NH+]1CCN(C2=[NH+][C@@H](c3ccco3)C3=C(N2)C(=O)N(c2ccccc2)C3=O)CC1 ZINC000009287457 570774864 /nfs/dbraw/zinc/77/48/64/570774864.db2.gz XBJNKYNXGPYHII-KRWDZBQOSA-N 2 0 391.431 1.355 40 0 GDABRP O=C(c1ccccc1C[NH+]1CCCC1)N1CCn2c(nnc2[C@@H]2CCC[NH2+]C2)C1 ZINC000072372159 222242213 /nfs/dbraw/zinc/24/22/13/222242213.db2.gz PJZVXCFPPFKPGS-QGZVFWFLSA-N 2 0 394.523 1.997 40 0 GDABRP O=C(CCc1ccccc1)N1CC[C@H](O)[C@@](O)(C[NH2+]CCC[NH+]2CCCC2)C1 ZINC000585283624 570251797 /nfs/dbraw/zinc/25/17/97/570251797.db2.gz FSHNANKXIRVSLG-RBBKRZOGSA-N 2 0 389.540 1.019 40 0 GDABRP O[C@@]1(C[NH2+]Cc2cccc(CN3CCOCC3)c2)CCN(c2ccccn2)C1 ZINC000585270827 570239174 /nfs/dbraw/zinc/23/91/74/570239174.db2.gz BNMWCUZYDKTSAS-JOCHJYFZSA-N 3 0 382.508 1.645 40 0 GDABRP CCc1ccc(C[N@H+]2C[C@@H]3Cc4nnc(C(=O)NCC[NH+](C)C)n4C[C@@H]3C2)cc1 ZINC000306135165 570942160 /nfs/dbraw/zinc/94/21/60/570942160.db2.gz OJQULLTWGFHKCK-OALUTQOASA-N 2 0 396.539 1.436 40 0 GDABRP CCN1CC[C@@]2(C[N@H+](CCOC)CC23CC[NH+](Cc2cnn(C)c2)CC3)C1=O ZINC000096036421 222373618 /nfs/dbraw/zinc/37/36/18/222373618.db2.gz UWNSJWVWYSRTTP-OAQYLSRUSA-N 2 0 389.544 1.203 40 0 GDABRP C[NH+](C)[C@H]1CC2(CCN(C(=O)c3ccc(OCC[NH3+])cc3)CC2)OC[C@]1(C)O ZINC000257316438 570780520 /nfs/dbraw/zinc/78/05/20/570780520.db2.gz VFOSRKPHOWCAGO-ICSRJNTNSA-N 2 0 391.512 1.100 40 0 GDABRP O[C@]1(C[NH2+]Cc2cccc(CN3CCOCC3)c2)CCN(c2ncccn2)C1 ZINC000585270669 570239320 /nfs/dbraw/zinc/23/93/20/570239320.db2.gz AMPPFVLZDBREDT-NRFANRHFSA-N 2 0 383.496 1.040 40 0 GDABRP CCCOc1ccc(N2C(=O)C[C@@H]([NH2+]CCCN3CC[NH+](C)CC3)C2=O)cc1 ZINC000022079613 570305638 /nfs/dbraw/zinc/30/56/38/570305638.db2.gz LDEHNJJPJCUSLQ-LJQANCHMSA-N 2 0 388.512 1.334 40 0 GDABRP COc1ccc(OCC[NH2+]CCn2nc([C@H]3CC[NH2+]C3)c3nccnc32)cc1 ZINC000019556877 571004036 /nfs/dbraw/zinc/00/40/36/571004036.db2.gz BFCDTYAIBNMFDY-HNNXBMFYSA-N 2 0 382.468 1.580 40 0 GDABRP CN1CCN(C(=O)[C@@H]2CCC[C@@H]([NH2+]Cc3nccs3)CN(C)C(=O)C2)CC1 ZINC000225406397 560043621 /nfs/dbraw/zinc/04/36/21/560043621.db2.gz JEDYKQYGBJMQPB-HZPDHXFCSA-N 2 0 393.557 1.024 40 0 biogenic,in-vitro GDABRP O[C@@]1(C[NH2+]Cc2cccc(CN3CCOCC3)c2)CCN(c2ncccn2)C1 ZINC000585270683 570239198 /nfs/dbraw/zinc/23/91/98/570239198.db2.gz AMPPFVLZDBREDT-OAQYLSRUSA-N 2 0 383.496 1.040 40 0 GDABRP CCCOc1ccc(N2C(=O)C[C@H]([NH2+]CCCN3CC[NH+](C)CC3)C2=O)cc1 ZINC000103181157 570294756 /nfs/dbraw/zinc/29/47/56/570294756.db2.gz LDEHNJJPJCUSLQ-IBGZPJMESA-N 2 0 388.512 1.334 40 0 GDABRP CNC(=O)[C@@H]1C[C@@H]([NH3+])[C@H](c2ccccc2)N1C(=O)c1ccc(OCC[NH3+])cc1 ZINC000257308598 570779451 /nfs/dbraw/zinc/77/94/51/570779451.db2.gz TXHZPQIEKZSDFO-QYZOEREBSA-N 2 0 382.464 1.053 40 0 GDABRP C[NH+](C)CCNC(=O)c1nnc2n1CC1(CC2)CC[NH+](Cc2ccoc2)CC1 ZINC000306142368 570946031 /nfs/dbraw/zinc/94/60/31/570946031.db2.gz WXGWOXKFJKLPHI-UHFFFAOYSA-N 2 0 386.500 1.391 40 0 GDABRP COc1cc2c(cc1C[N@@H+]1CCC[C@@H](c3nnc4n3CC[NH2+]CC4)C1)OCCO2 ZINC000019709355 571034255 /nfs/dbraw/zinc/03/42/55/571034255.db2.gz QYNFDJWKBFCNML-OAHLLOKOSA-N 2 0 399.495 1.583 40 0 GDABRP CN(C)C(=O)[C@H]1C[N@H+]2CC[C@H]1C[C@@H]2Cn1cc(CN(C)Cc2ccccc2)nn1 ZINC000008297558 560208195 /nfs/dbraw/zinc/20/81/95/560208195.db2.gz WLJAASZPFAHRAS-TYPHKJRUSA-N 2 0 396.539 1.709 40 0 biogenic,in-vitro GDABRP Cc1ccc(C[N@H+]2C[C@@H]3Cc4nnc(C(=O)NCC[NH+](C)C)n4C[C@@H]3C2)cc1C ZINC000306138857 570943728 /nfs/dbraw/zinc/94/37/28/570943728.db2.gz SJLRRWCMNRMTFR-OALUTQOASA-N 2 0 396.539 1.491 40 0 GDABRP C[NH+](C)CCNC(=O)c1nnc2n1C[C@H]1C[N@@H+](Cc3ccccc3F)C[C@@H]1C2 ZINC000306131002 570939343 /nfs/dbraw/zinc/93/93/43/570939343.db2.gz JUKMFQFKLAYLSG-JKSUJKDBSA-N 2 0 386.475 1.013 40 0 GDABRP CCc1ccc(C[N@H+]2C[C@@H]3Cc4nnc(C(=O)NCC[NH+](C)C)n4C[C@H]3C2)cc1 ZINC000306135166 570942085 /nfs/dbraw/zinc/94/20/85/570942085.db2.gz OJQULLTWGFHKCK-RBUKOAKNSA-N 2 0 396.539 1.436 40 0 GDABRP NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H]1CCC[NH2+]1)C(=O)Nc1ccc2ccccc2c1 ZINC000008076401 221026092 /nfs/dbraw/zinc/02/60/92/221026092.db2.gz FSLNYWCUNWASID-ROUUACIJSA-N 2 0 396.495 1.278 40 0 GDABRP CN(C)c1ccc(C(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3C[NH+]2CCN(C)CC2)cc1 ZINC000020503847 560093752 /nfs/dbraw/zinc/09/37/52/560093752.db2.gz XBSUTROOQPUSQI-JAXLGGSGSA-N 2 0 399.583 1.440 40 0 biogenic,in-vitro GDABRP COc1ccc(C[N@@H+]2CCOC[C@@]3(CC[C@@H](CN4CCOCC4)O3)C2)cc1 ZINC000247875705 570716624 /nfs/dbraw/zinc/71/66/24/570716624.db2.gz GTCHLPUGLZBBJY-LEWJYISDSA-N 2 0 376.497 1.777 40 0 GDABRP C[NH+]1CCN(C2=[NH+][C@H](c3ccco3)C3=C(N2)C(=O)N(c2ccccc2)C3=O)CC1 ZINC000009287455 570774772 /nfs/dbraw/zinc/77/47/72/570774772.db2.gz XBJNKYNXGPYHII-QGZVFWFLSA-N 2 0 391.431 1.355 40 0 GDABRP COc1cccc(C[N@@H+]2CC[C@H](c3nn(CC[NH3+])c4nccnc34)C2)c1OC ZINC000019567602 571008890 /nfs/dbraw/zinc/00/88/90/571008890.db2.gz LAYWRKKRZJMCRM-AWEZNQCLSA-N 2 0 382.468 1.792 40 0 GDABRP COc1ccc(C[N@@H+]2CCOC[C@]3(CC[C@@H](CN4CCOCC4)O3)C2)cc1 ZINC000247875706 570716809 /nfs/dbraw/zinc/71/68/09/570716809.db2.gz GTCHLPUGLZBBJY-SFTDATJTSA-N 2 0 376.497 1.777 40 0 GDABRP Cc1ccc(C[N@H+]2C[C@@H]3Cc4nnc(C(=O)NCC[NH+](C)C)n4C[C@H]3C2)s1 ZINC000306136222 570942517 /nfs/dbraw/zinc/94/25/17/570942517.db2.gz PNCYVTZAZBVPTA-LSDHHAIUSA-N 2 0 388.541 1.244 40 0 GDABRP COc1ccc(C[N@@H+]2CC[C@@H](c3nn(CC[NH3+])c4nccnc34)C2)cc1OC ZINC000019560815 571005358 /nfs/dbraw/zinc/00/53/58/571005358.db2.gz VXDSQWYWACJEFE-OAHLLOKOSA-N 2 0 382.468 1.792 40 0 GDABRP