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)NCCN(C)C)n4C[C@@H]3C2)s1 ZINC000306136220 206203397 /nfs/dbraw/zinc/20/33/97/206203397.db2.gz PNCYVTZAZBVPTA-GJZGRUSLSA-N 1 3 388.541 1.244 40 0 GDABHO Cc1ccc(C[N@@H+]2C[C@@H]3Cc4nnc(C(=O)NCCN(C)C)n4C[C@@H]3C2)s1 ZINC000306136220 206203402 /nfs/dbraw/zinc/20/34/02/206203402.db2.gz PNCYVTZAZBVPTA-GJZGRUSLSA-N 1 3 388.541 1.244 40 0 GDABHO CN(Cc1ccc(OCC[NH+](C)C)cc1)C[C@@]1(O)CCCN(c2cnccn2)C1 ZINC000257265212 570488234 /nfs/dbraw/zinc/48/82/34/570488234.db2.gz LXTHEGVGHLHMRB-QFIPXVFZSA-N 1 3 399.539 1.880 40 0 GDABHO CN(C)CCOc1ccc(C[N@H+](C)C[C@@]2(O)CCCN(c3cnccn3)C2)cc1 ZINC000257265212 570488235 /nfs/dbraw/zinc/48/82/35/570488235.db2.gz LXTHEGVGHLHMRB-QFIPXVFZSA-N 1 3 399.539 1.880 40 0 GDABHO CN(C)CCOc1ccc(C[N@@H+](C)C[C@@]2(O)CCCN(c3cnccn3)C2)cc1 ZINC000257265212 570488236 /nfs/dbraw/zinc/48/82/36/570488236.db2.gz LXTHEGVGHLHMRB-QFIPXVFZSA-N 1 3 399.539 1.880 40 0 GDABHO COc1ccc(CN2CC[C@H](c3nn(CC[NH3+])c4nccnc34)C2)cc1OC ZINC000019560818 571005345 /nfs/dbraw/zinc/00/53/45/571005345.db2.gz VXDSQWYWACJEFE-HNNXBMFYSA-N 1 3 382.468 1.792 40 0 GDABHO CN1CCN(CCCNC(=O)C2CC[NH+](Cc3ccc(F)cc3)CC2)CC1 ZINC000044913749 205091383 /nfs/dbraw/zinc/09/13/83/205091383.db2.gz HWAZMZNRPGRCNM-UHFFFAOYSA-N 1 3 376.520 1.791 40 0 GDABHO CCOC(=O)[C@@]12CN(CCN(C)C)C[C@@H]1C[N@H+](CC1CCOCC1)CCC2 ZINC000096055949 571098114 /nfs/dbraw/zinc/09/81/14/571098114.db2.gz PJDNDVKKDFREPZ-FPOVZHCZSA-N 1 3 381.561 1.552 40 0 GDABHO CCOC(=O)[C@@]12CN(CCN(C)C)C[C@@H]1C[N@@H+](CC1CCOCC1)CCC2 ZINC000096055949 571098117 /nfs/dbraw/zinc/09/81/17/571098117.db2.gz PJDNDVKKDFREPZ-FPOVZHCZSA-N 1 3 381.561 1.552 40 0 GDABHO Cc1ccc(C[N@@H+]2C[C@@H]3Cn4c(nnc4C(=O)NCCN(C)C)C[C@@H]3C2)cc1C ZINC000306138859 206205803 /nfs/dbraw/zinc/20/58/03/206205803.db2.gz SJLRRWCMNRMTFR-RTBURBONSA-N 1 3 396.539 1.491 40 0 GDABHO Cc1ccc(C[N@H+]2C[C@@H]3Cn4c(nnc4C(=O)NCCN(C)C)C[C@@H]3C2)cc1C ZINC000306138859 206205809 /nfs/dbraw/zinc/20/58/09/206205809.db2.gz SJLRRWCMNRMTFR-RTBURBONSA-N 1 3 396.539 1.491 40 0 GDABHO COCCN1CCC[C@@H](CN(C)C(=O)c2ccccc2-n2cc(C[NH3+])cn2)C1 ZINC000257324908 206180295 /nfs/dbraw/zinc/18/02/95/206180295.db2.gz WQSOJTAUANCANY-KRWDZBQOSA-N 1 3 385.512 1.761 40 0 GDABHO COc1ccccc1[C@@H]1NC(=[NH+]CCN2CCCCC2)Nc2nc(C)cc(=O)n21 ZINC000009289601 570774911 /nfs/dbraw/zinc/77/49/11/570774911.db2.gz HTPGYGBUVNXFGV-LJQANCHMSA-N 1 3 396.495 1.964 40 0 GDABHO COc1ccccc1[C@@H]1NC(=NCC[NH+]2CCCCC2)Nc2nc(C)cc(=O)n21 ZINC000009289601 570774914 /nfs/dbraw/zinc/77/49/14/570774914.db2.gz HTPGYGBUVNXFGV-LJQANCHMSA-N 1 3 396.495 1.964 40 0 GDABHO COc1ccc(CN(C)C[C@@]2(O)CCCN(C(=O)C3CC[NH2+]CC3)CC2)cc1 ZINC000257228971 206162351 /nfs/dbraw/zinc/16/23/51/206162351.db2.gz FWAZFLUTCUCRAQ-JOCHJYFZSA-N 1 3 389.540 1.870 40 0 GDABHO Cc1ccc(C[N@H+]2C[C@H]3Cc4nnc(C(=O)NCCN(C)C)n4C[C@@H]3C2)cc1C ZINC000306138856 206204833 /nfs/dbraw/zinc/20/48/33/206204833.db2.gz SJLRRWCMNRMTFR-MOPGFXCFSA-N 1 3 396.539 1.491 40 0 GDABHO Cc1ccc(C[N@@H+]2C[C@H]3Cc4nnc(C(=O)NCCN(C)C)n4C[C@@H]3C2)cc1C ZINC000306138856 206204834 /nfs/dbraw/zinc/20/48/34/206204834.db2.gz SJLRRWCMNRMTFR-MOPGFXCFSA-N 1 3 396.539 1.491 40 0 GDABHO COc1ccccc1[C@H]1NC(=[NH+]CCN2CCCCC2)Nc2nc(C)cc(=O)n21 ZINC000009289598 570774900 /nfs/dbraw/zinc/77/49/00/570774900.db2.gz HTPGYGBUVNXFGV-IBGZPJMESA-N 1 3 396.495 1.964 40 0 GDABHO COc1ccccc1[C@H]1NC(=NCC[NH+]2CCCCC2)Nc2nc(C)cc(=O)n21 ZINC000009289598 570774904 /nfs/dbraw/zinc/77/49/04/570774904.db2.gz HTPGYGBUVNXFGV-IBGZPJMESA-N 1 3 396.495 1.964 40 0 GDABHO Cc1cc(N2CC[C@](O)(CN(C)Cc3ccc(OCC[NH+](C)C)cc3)C2)ncn1 ZINC000257276545 570488557 /nfs/dbraw/zinc/48/85/57/570488557.db2.gz NUFQNLLJOUXCLR-QFIPXVFZSA-N 1 3 399.539 1.799 40 0 GDABHO CCOc1cc(C[NH2+]CCCN(C)C)cc(Br)c1OCC(N)=O ZINC000008253718 530549019 /nfs/dbraw/zinc/54/90/19/530549019.db2.gz HRRZOVPRLZXKCN-UHFFFAOYSA-N 1 3 388.306 1.753 40 0 GDABHO CNC(=O)[C@@H]1C[C@@H](N)[C@H](c2ccccc2)N1C(=O)c1ccc(OCCC[NH3+])cc1 ZINC000257247872 206166290 /nfs/dbraw/zinc/16/62/90/206166290.db2.gz JAXZZAHWFQNOEI-AABGKKOBSA-N 1 3 396.491 1.443 40 0 GDABHO Cc1ccc(C[N@H+]2C[C@H]3Cc4nnc(C(=O)NCCN(C)C)n4C[C@@H]3C2)s1 ZINC000306136219 206202803 /nfs/dbraw/zinc/20/28/03/206202803.db2.gz PNCYVTZAZBVPTA-CABCVRRESA-N 1 3 388.541 1.244 40 0 GDABHO Cc1ccc(C[N@@H+]2C[C@H]3Cc4nnc(C(=O)NCCN(C)C)n4C[C@@H]3C2)s1 ZINC000306136219 206202808 /nfs/dbraw/zinc/20/28/08/206202808.db2.gz PNCYVTZAZBVPTA-CABCVRRESA-N 1 3 388.541 1.244 40 0 GDABHO O=C(N[C@@H]1CC[C@@H]([NH+]2CCCC2)[C@@H]1O)c1ccc(OCCN2CCCC2)cc1 ZINC000257218505 209057771 /nfs/dbraw/zinc/05/77/71/209057771.db2.gz DDJHFQLSDYDKJS-NJDAHSKKSA-N 1 3 387.524 1.879 40 0 GDABHO COc1ccc(CN(C)C[C@]2(O)CCCN(C(=O)C3CC[NH2+]CC3)CC2)cc1 ZINC000257228972 570764497 /nfs/dbraw/zinc/76/44/97/570764497.db2.gz FWAZFLUTCUCRAQ-QFIPXVFZSA-N 1 3 389.540 1.870 40 0 GDABHO CC[C@H]1CCCCN1CC(=O)NCCn1nc([C@@H]2CC[NH2+]C2)c2cccnc21 ZINC000019500964 207126688 /nfs/dbraw/zinc/12/66/88/207126688.db2.gz YOADQRPZWSYJTC-SJORKVTESA-N 1 3 384.528 1.889 40 0 GDABHO CCc1ccc(C[N@H+]2C[C@H]3Cc4nnc(C(=O)NCCN(C)C)n4C[C@@H]3C2)cc1 ZINC000306135164 209103236 /nfs/dbraw/zinc/10/32/36/209103236.db2.gz OJQULLTWGFHKCK-MOPGFXCFSA-N 1 3 396.539 1.436 40 0 GDABHO CCc1ccc(C[N@@H+]2C[C@H]3Cc4nnc(C(=O)NCCN(C)C)n4C[C@@H]3C2)cc1 ZINC000306135164 209103240 /nfs/dbraw/zinc/10/32/40/209103240.db2.gz OJQULLTWGFHKCK-MOPGFXCFSA-N 1 3 396.539 1.436 40 0 GDABHO CC[C@@H]1CCCCN1CC(=O)NCCn1nc([C@H]2CC[NH2+]C2)c2cccnc21 ZINC000257336341 570909069 /nfs/dbraw/zinc/90/90/69/570909069.db2.gz YOADQRPZWSYJTC-DLBZAZTESA-N 1 3 384.528 1.889 40 0 GDABHO Cc1ccc(C[N@@H+]2C[C@@H]3Cc4nnc(C(=O)NCCN(C)C)n4C[C@H]3C2)cc1C ZINC000306138858 209106739 /nfs/dbraw/zinc/10/67/39/209106739.db2.gz SJLRRWCMNRMTFR-RBUKOAKNSA-N 1 3 396.539 1.491 40 0 GDABHO Cc1ccc(C[N@H+]2C[C@@H]3Cc4nnc(C(=O)NCCN(C)C)n4C[C@H]3C2)cc1C ZINC000306138858 209106737 /nfs/dbraw/zinc/10/67/37/209106737.db2.gz SJLRRWCMNRMTFR-RBUKOAKNSA-N 1 3 396.539 1.491 40 0 GDABHO [NH3+]C1(CCCCCCCCCCC(=O)[O-])CNCCNCC[NH2+]CCNC1 ZINC000031841692 207385722 /nfs/dbraw/zinc/38/57/22/207385722.db2.gz NKJFELGJBFPNRL-UHFFFAOYSA-N 1 3 385.597 1.042 40 0 GDABHO O=C(c1ccc(Cl)cc1)N1CC[C@](O)(C[NH2+]CCCN2CCCC2)[C@@H](O)C1 ZINC000585285651 570255267 /nfs/dbraw/zinc/25/52/67/570255267.db2.gz RLTPIPVUTZWTIB-ICSRJNTNSA-N 1 3 395.931 1.353 40 0 GDABHO Cn1cc(CN2CCC3(CC[C@@]4(C(=O)N5CCCC5)C[N@H+](C)C[C@@H]34)CC2)cn1 ZINC000097952834 208362935 /nfs/dbraw/zinc/36/29/35/208362935.db2.gz PDZFXQRLLMZOPO-SIKLNZKXSA-N 1 3 385.556 1.967 40 0 GDABHO Cn1cc(CN2CCC3(CC[C@@]4(C(=O)N5CCCC5)C[N@@H+](C)C[C@@H]34)CC2)cn1 ZINC000097952834 208362942 /nfs/dbraw/zinc/36/29/42/208362942.db2.gz PDZFXQRLLMZOPO-SIKLNZKXSA-N 1 3 385.556 1.967 40 0 GDABHO CC[C@H]1CCCCN1CC(=O)NCCn1nc([C@H]2CC[NH2+]C2)c2cccnc21 ZINC000257336342 570908965 /nfs/dbraw/zinc/90/89/65/570908965.db2.gz YOADQRPZWSYJTC-IRXDYDNUSA-N 1 3 384.528 1.889 40 0 GDABHO Cc1cc(N2CC[C@@](O)(CN(C)Cc3ccc(OCC[NH+](C)C)cc3)C2)ncn1 ZINC000257276544 570488630 /nfs/dbraw/zinc/48/86/30/570488630.db2.gz NUFQNLLJOUXCLR-JOCHJYFZSA-N 1 3 399.539 1.799 40 0 GDABHO CN1CCCN(C(=O)NCCCCCCNC(=O)N2CCC[N@H+](C)CC2)CC1 ZINC000019074981 207101558 /nfs/dbraw/zinc/10/15/58/207101558.db2.gz ZMTWNQNIAXHYNI-UHFFFAOYSA-N 1 3 396.580 1.241 40 0 GDABHO CN1CCCN(C(=O)NCCCCCCNC(=O)N2CCC[N@@H+](C)CC2)CC1 ZINC000019074981 207101561 /nfs/dbraw/zinc/10/15/61/207101561.db2.gz ZMTWNQNIAXHYNI-UHFFFAOYSA-N 1 3 396.580 1.241 40 0 GDABHO Cc1ccc(C[N@@H+]2C[C@@H]3Cn4c(nnc4C(=O)NCCN(C)C)C[C@@H]3C2)s1 ZINC000306136221 212051166 /nfs/dbraw/zinc/05/11/66/212051166.db2.gz PNCYVTZAZBVPTA-HUUCEWRRSA-N 1 3 388.541 1.244 40 0 GDABHO Cc1ccc(C[N@H+]2C[C@@H]3Cn4c(nnc4C(=O)NCCN(C)C)C[C@@H]3C2)s1 ZINC000306136221 212051170 /nfs/dbraw/zinc/05/11/70/212051170.db2.gz PNCYVTZAZBVPTA-HUUCEWRRSA-N 1 3 388.541 1.244 40 0 GDABHO COc1cccc(CN2CC[C@@H](c3nn(CC[NH3+])c4nccnc34)C2)c1OC ZINC000019567599 210264886 /nfs/dbraw/zinc/26/48/86/210264886.db2.gz LAYWRKKRZJMCRM-CQSZACIVSA-N 1 3 382.468 1.792 40 0 GDABHO CCc1ccc(C[N@@H+]2C[C@@H]3Cn4c(nnc4C(=O)NCCN(C)C)C[C@@H]3C2)cc1 ZINC000306135167 212051358 /nfs/dbraw/zinc/05/13/58/212051358.db2.gz OJQULLTWGFHKCK-RTBURBONSA-N 1 3 396.539 1.436 40 0 GDABHO CCc1ccc(C[N@H+]2C[C@@H]3Cn4c(nnc4C(=O)NCCN(C)C)C[C@@H]3C2)cc1 ZINC000306135167 212051360 /nfs/dbraw/zinc/05/13/60/212051360.db2.gz OJQULLTWGFHKCK-RTBURBONSA-N 1 3 396.539 1.436 40 0 GDABHO COCCN1CCC[C@H](CN(C)C(=O)c2ccccc2-n2cc(C[NH3+])cn2)C1 ZINC000257324909 212025984 /nfs/dbraw/zinc/02/59/84/212025984.db2.gz WQSOJTAUANCANY-QGZVFWFLSA-N 1 3 385.512 1.761 40 0 GDABHO CN(Cc1ccccc1)[C@@H]1[C@@H](O)[C@H](Oc2cccc(F)c2)C[C@H]1NC(=O)C[NH3+] ZINC000585262429 570230352 /nfs/dbraw/zinc/23/03/52/570230352.db2.gz BQHJDAZGWIOWNK-QCFAMHMHSA-N 1 3 387.455 1.282 40 0 GDABHO CC[C@@H]1CCCCN1CC(=O)NCCn1nc([C@@H]2CC[NH2+]C2)c2cccnc21 ZINC000019500963 210254508 /nfs/dbraw/zinc/25/45/08/210254508.db2.gz YOADQRPZWSYJTC-IAGOWNOFSA-N 1 3 384.528 1.889 40 0 GDABHO CN1CCN(CCNc2cc(-c3ccccc3)nc(NCCC[NH+](C)C)n2)CC1 ZINC000329071337 209161389 /nfs/dbraw/zinc/16/13/89/209161389.db2.gz ZOVBOOMVLABERT-UHFFFAOYSA-N 1 3 397.571 1.010 40 0 GDABHO CNC(=O)[C@@H]1C[C@@H](N)[C@H](c2ccccc2)N1C(=O)c1cccc(OCC[NH2+]C)c1 ZINC000257324748 212026130 /nfs/dbraw/zinc/02/61/30/212026130.db2.gz WPZDQKMBGRZJOD-AABGKKOBSA-N 1 3 396.491 1.314 40 0 GDABHO COC(=O)[C@@H]1C[C@@H](N)[C@H](c2ccccc2)N1C(=O)c1ccc(OCCC[NH3+])cc1 ZINC000257206636 212003739 /nfs/dbraw/zinc/00/37/39/212003739.db2.gz BEHMIRMIJNAZIL-AABGKKOBSA-N 1 3 397.475 1.870 40 0 GDABHO C[NH2+]CCOc1cccc(C(=O)N2[C@H](C(=O)OC)C[C@@H](N)[C@@H]2c2ccccc2)c1 ZINC000257230585 212006836 /nfs/dbraw/zinc/00/68/36/212006836.db2.gz GCYNJXADRYGSQU-AABGKKOBSA-N 1 3 397.475 1.741 40 0 GDABHO O=C(c1ccccc1CN1CCCC1)N1CCn2c(nnc2[C@H]2CCC[NH2+]C2)C1 ZINC000072372160 211102065 /nfs/dbraw/zinc/10/20/65/211102065.db2.gz PJZVXCFPPFKPGS-KRWDZBQOSA-N 1 3 394.523 1.997 40 0 GDABHO CN(Cc1ccc(OCC[NH+](C)C)cc1)C[C@]1(O)CCCN(c2cnccn2)C1 ZINC000257265211 570487751 /nfs/dbraw/zinc/48/77/51/570487751.db2.gz LXTHEGVGHLHMRB-JOCHJYFZSA-N 1 3 399.539 1.880 40 0 GDABHO CN(C)CCOc1ccc(C[N@H+](C)C[C@]2(O)CCCN(c3cnccn3)C2)cc1 ZINC000257265211 570487756 /nfs/dbraw/zinc/48/77/56/570487756.db2.gz LXTHEGVGHLHMRB-JOCHJYFZSA-N 1 3 399.539 1.880 40 0 GDABHO CN(C)CCOc1ccc(C[N@@H+](C)C[C@]2(O)CCCN(c3cnccn3)C2)cc1 ZINC000257265211 570487759 /nfs/dbraw/zinc/48/77/59/570487759.db2.gz LXTHEGVGHLHMRB-JOCHJYFZSA-N 1 3 399.539 1.880 40 0 GDABHO O=C(c1ccccc1CN1CCCC1)N1CCn2c(nnc2[C@@H]2CCC[NH2+]C2)C1 ZINC000072372159 222242214 /nfs/dbraw/zinc/24/22/14/222242214.db2.gz PJZVXCFPPFKPGS-QGZVFWFLSA-N 1 3 394.523 1.997 40 0 GDABHO O=C(CCc1ccccc1)N1CC[C@H](O)[C@@](O)(C[NH2+]CCCN2CCCC2)C1 ZINC000585283624 570251808 /nfs/dbraw/zinc/25/18/08/570251808.db2.gz FSHNANKXIRVSLG-RBBKRZOGSA-N 1 3 389.540 1.019 40 0 GDABHO CCc1ccc(C[N@H+]2C[C@@H]3Cc4nnc(C(=O)NCCN(C)C)n4C[C@@H]3C2)cc1 ZINC000306135165 570942166 /nfs/dbraw/zinc/94/21/66/570942166.db2.gz OJQULLTWGFHKCK-OALUTQOASA-N 1 3 396.539 1.436 40 0 GDABHO CCc1ccc(C[N@@H+]2C[C@@H]3Cc4nnc(C(=O)NCCN(C)C)n4C[C@@H]3C2)cc1 ZINC000306135165 570942169 /nfs/dbraw/zinc/94/21/69/570942169.db2.gz OJQULLTWGFHKCK-OALUTQOASA-N 1 3 396.539 1.436 40 0 GDABHO CNC(=O)[C@@H]1C[C@@H](N)[C@H](c2ccccc2)N1C(=O)c1ccc(OCC[NH3+])cc1 ZINC000257308598 570779456 /nfs/dbraw/zinc/77/94/56/570779456.db2.gz TXHZPQIEKZSDFO-QYZOEREBSA-N 1 3 382.464 1.053 40 0 GDABHO Cc1ccc(C[N@H+]2C[C@@H]3Cc4nnc(C(=O)NCCN(C)C)n4C[C@@H]3C2)cc1C ZINC000306138857 570943734 /nfs/dbraw/zinc/94/37/34/570943734.db2.gz SJLRRWCMNRMTFR-OALUTQOASA-N 1 3 396.539 1.491 40 0 GDABHO Cc1ccc(C[N@@H+]2C[C@@H]3Cc4nnc(C(=O)NCCN(C)C)n4C[C@@H]3C2)cc1C ZINC000306138857 570943738 /nfs/dbraw/zinc/94/37/38/570943738.db2.gz SJLRRWCMNRMTFR-OALUTQOASA-N 1 3 396.539 1.491 40 0 GDABHO CCc1ccc(C[N@H+]2C[C@@H]3Cc4nnc(C(=O)NCCN(C)C)n4C[C@H]3C2)cc1 ZINC000306135166 570942092 /nfs/dbraw/zinc/94/20/92/570942092.db2.gz OJQULLTWGFHKCK-RBUKOAKNSA-N 1 3 396.539 1.436 40 0 GDABHO CCc1ccc(C[N@@H+]2C[C@@H]3Cc4nnc(C(=O)NCCN(C)C)n4C[C@H]3C2)cc1 ZINC000306135166 570942096 /nfs/dbraw/zinc/94/20/96/570942096.db2.gz OJQULLTWGFHKCK-RBUKOAKNSA-N 1 3 396.539 1.436 40 0 GDABHO COc1cccc(CN2CC[C@H](c3nn(CC[NH3+])c4nccnc34)C2)c1OC ZINC000019567602 571008896 /nfs/dbraw/zinc/00/88/96/571008896.db2.gz LAYWRKKRZJMCRM-AWEZNQCLSA-N 1 3 382.468 1.792 40 0 GDABHO Cc1ccc(C[N@H+]2C[C@@H]3Cc4nnc(C(=O)NCCN(C)C)n4C[C@H]3C2)s1 ZINC000306136222 570942521 /nfs/dbraw/zinc/94/25/21/570942521.db2.gz PNCYVTZAZBVPTA-LSDHHAIUSA-N 1 3 388.541 1.244 40 0 GDABHO Cc1ccc(C[N@@H+]2C[C@@H]3Cc4nnc(C(=O)NCCN(C)C)n4C[C@H]3C2)s1 ZINC000306136222 570942523 /nfs/dbraw/zinc/94/25/23/570942523.db2.gz PNCYVTZAZBVPTA-LSDHHAIUSA-N 1 3 388.541 1.244 40 0 GDABHO COc1ccc(CN2CC[C@@H](c3nn(CC[NH3+])c4nccnc34)C2)cc1OC ZINC000019560815 571005363 /nfs/dbraw/zinc/00/53/63/571005363.db2.gz VXDSQWYWACJEFE-OAHLLOKOSA-N 1 3 382.468 1.792 40 0 GDABHO