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(=O)NCCN2CCOCC2)c2nc3c(C(=O)NCCN4CCOCC4)c(N)c(=O)c(C)c-3oc12 ZINC000005179279 552494222 /nfs/dbraw/zinc/49/42/22/552494222.db2.gz ISRVDQRNOJRLLN-UHFFFAOYSA-N 0 0 552.632 0.616 40 5 KCBBRN CC(=O)OC[C@H]1O[C@@H](Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000005187597 552494532 /nfs/dbraw/zinc/49/45/32/552494532.db2.gz DKPBYCZUIMBUTO-JAZQRGJZSA-N 0 0 514.396 0.965 40 5 KCBBRN CC(=O)OC[C@@H]1O[C@@H](Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000005187601 552494500 /nfs/dbraw/zinc/49/45/00/552494500.db2.gz DKPBYCZUIMBUTO-VYJAJWGXSA-N 0 0 514.396 0.965 40 5 KCBBRN CC(=O)OC[C@H]1O[C@@H](Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000005187603 552494534 /nfs/dbraw/zinc/49/45/34/552494534.db2.gz DKPBYCZUIMBUTO-SWBPCFCJSA-N 0 0 514.396 0.965 40 5 KCBBRN CC(=O)OC[C@@H]1O[C@@H](Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000005187608 552494559 /nfs/dbraw/zinc/49/45/59/552494559.db2.gz DKPBYCZUIMBUTO-LJDSDSDDSA-N 0 0 514.396 0.965 40 5 KCBBRN CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@@H](NC(=O)Nc2cccc([N+](=O)[O-])c2)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000005369526 552500097 /nfs/dbraw/zinc/50/00/97/552500097.db2.gz JFNYWIYKYCEBLO-LCWAXJCOSA-N 0 0 511.440 0.799 40 5 KCBBRN CC(=O)OC[C@@H]1O[C@@H](OC(C)=O)[C@@H](NC(=O)Nc2cccc([N+](=O)[O-])c2)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000005369527 552500108 /nfs/dbraw/zinc/50/01/08/552500108.db2.gz JFNYWIYKYCEBLO-WKWVNEEDSA-N 0 0 511.440 0.799 40 5 KCBBRN CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@@H](NC(=O)Nc2cccc([N+](=O)[O-])c2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000005369529 552500067 /nfs/dbraw/zinc/50/00/67/552500067.db2.gz JFNYWIYKYCEBLO-USYVTKNRSA-N 0 0 511.440 0.799 40 5 KCBBRN CC(=O)OC[C@@H]1O[C@@H](OC(C)=O)[C@@H](NC(=O)Nc2cccc([N+](=O)[O-])c2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000005369530 552500100 /nfs/dbraw/zinc/50/01/00/552500100.db2.gz JFNYWIYKYCEBLO-CENDIDJXSA-N 0 0 511.440 0.799 40 5 KCBBRN CC(=O)OC[C@H]1O[C@@H](n2ncc3c2ncnc3Sc2c([N+](=O)[O-])ncn2C)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000005373036 552500388 /nfs/dbraw/zinc/50/03/88/552500388.db2.gz JPWHWZQDFFKRHO-MMMWYMCRSA-N 0 0 535.495 0.943 40 5 KCBBRN CC(=O)OC[C@@H]1O[C@@H](n2ncc3c2ncnc3Sc2c([N+](=O)[O-])ncn2C)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000005373039 552500392 /nfs/dbraw/zinc/50/03/92/552500392.db2.gz JPWHWZQDFFKRHO-XMDUPGNXSA-N 0 0 535.495 0.943 40 5 KCBBRN CC(=O)OC[C@H]1O[C@@H](n2ncc3c2ncnc3Sc2c([N+](=O)[O-])ncn2C)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000005373045 552500329 /nfs/dbraw/zinc/50/03/29/552500329.db2.gz JPWHWZQDFFKRHO-BKEDOTJMSA-N 0 0 535.495 0.943 40 5 KCBBRN CC(=O)OC[C@@H]1O[C@@H](n2ncc3c2ncnc3Sc2c([N+](=O)[O-])ncn2C)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000005373048 552500316 /nfs/dbraw/zinc/50/03/16/552500316.db2.gz JPWHWZQDFFKRHO-QCUYGVNKSA-N 0 0 535.495 0.943 40 5 KCBBRN COC(=O)C(O)=C(C(=O)C(=O)Nc1ccc(OC)cc1[N+](=O)[O-])c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O ZINC000005723884 552507693 /nfs/dbraw/zinc/50/76/93/552507693.db2.gz FJJNIDLSNNAIFV-HNNXBMFYSA-N 0 0 513.375 0.782 40 5 KCBBRN CC(=O)OC[C@@H]1O[C@@H](OC(C)=O)[C@@H](NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000013302380 553457894 /nfs/dbraw/zinc/45/78/94/553457894.db2.gz DERWUMPBVVAOCU-QVBINNQFSA-N 0 0 522.463 0.807 40 5 KCBBRN CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@@H](NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000013302384 553457902 /nfs/dbraw/zinc/45/79/02/553457902.db2.gz DERWUMPBVVAOCU-WFNUVJJDSA-N 0 0 522.463 0.807 40 5 KCBBRN CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@@H](NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000013302387 553457847 /nfs/dbraw/zinc/45/78/47/553457847.db2.gz DERWUMPBVVAOCU-ILGAUUFXSA-N 0 0 522.463 0.807 40 5 KCBBRN CC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@@H](NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000013302389 553457834 /nfs/dbraw/zinc/45/78/34/553457834.db2.gz DERWUMPBVVAOCU-ZJAAFHBOSA-N 0 0 522.463 0.807 40 5 KCBBRN CCOC(=O)c1ccc(COC(=O)CNC(=O)CNS(=O)(=O)c2ccc(OC)cc2[N+](=O)[O-])cc1 ZINC000016687810 553572741 /nfs/dbraw/zinc/57/27/41/553572741.db2.gz MMDJAVKKCSOQIZ-UHFFFAOYSA-N 0 0 509.493 0.918 40 5 KCBBRN CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@@H](NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000034651280 553981792 /nfs/dbraw/zinc/98/17/92/553981792.db2.gz DERWUMPBVVAOCU-VAVQARMLSA-N 0 0 522.463 0.807 40 5 KCBBRN CC(=O)OC[C@@H]1O[C@@H](OC(C)=O)[C@@H](NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000034651281 553981748 /nfs/dbraw/zinc/98/17/48/553981748.db2.gz DERWUMPBVVAOCU-ZPZMCGSBSA-N 0 0 522.463 0.807 40 5 KCBBRN CC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)c1ccccc1N)C(=O)N[C@@H](C)C(=O)NCc1ccc([N+](=O)[O-])cc1 ZINC000071788366 553638668 /nfs/dbraw/zinc/63/86/68/553638668.db2.gz FKJKLEYKQAMKQQ-BSRJHKFKSA-N 0 0 583.646 0.764 40 5 KCBBRN CC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)Nc1ccc([N+](=O)[O-])cc1)C(C)C ZINC000071788449 553639345 /nfs/dbraw/zinc/63/93/45/553639345.db2.gz XAFLGZCJBUOOIP-SLUIBLPYSA-N 0 0 518.571 0.694 40 5 KCBBRN COC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCSC)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000071788462 553639316 /nfs/dbraw/zinc/63/93/16/553639316.db2.gz LUUQUDLEABXXQL-USNOLKROSA-N 0 0 622.701 0.725 40 5 KCBBRN C[C@H](NC(=O)CCC(=O)[O-])C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCC[NH3+])C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000071788476 553639254 /nfs/dbraw/zinc/63/92/54/553639254.db2.gz SSKJMHLJNHUFHI-USNOLKROSA-N 0 0 605.649 0.012 40 5 KCBBRN CC(=O)O[C@@H]1CO[C@@H](O[C@@H]2CO[C@@H](Oc3ccccc3[N+](=O)[O-])[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000077311827 553663046 /nfs/dbraw/zinc/66/30/46/553663046.db2.gz NEQWPHZHKFBKPE-FVWBIGPJSA-N 0 0 613.525 0.730 40 5 in-vitro KCBBRN CC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H](COC(C)=O)O[C@H]1Oc1ccc([N+](=O)[O-])cc1 ZINC000094313169 553696891 /nfs/dbraw/zinc/69/68/91/553696891.db2.gz LXUSBVSVBLRAJQ-ZXVVBKGMSA-N 0 0 756.667 0.166 40 5 KCBBRN [NH3+]CC(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)Nc1cc2[o+]c3cc(N(CCCS(=O)(=O)[O-])CCCS(=O)(=O)[O-])ccc3nc2c2ccccc12 ZINC000095612952 1066292992 /nfs/dbraw/zinc/29/29/92/1066292992.db2.gz YBOZUVODNFSAEL-VMPREFPWSA-O 0 0 814.920 0.409 40 5 KCBBRN CC(=O)OC[C@H]1O[C@@H](NC(=S)Nc2ccccc2[N+](=O)[O-])[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000101462259 554779177 /nfs/dbraw/zinc/77/91/77/554779177.db2.gz ZKTDCXQBMTWBNZ-JAZQRGJZSA-N 0 0 527.508 0.964 40 5 KCBBRN CC(=O)OC[C@@H]1O[C@@H](NC(=S)Nc2ccccc2[N+](=O)[O-])[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000101462262 554779108 /nfs/dbraw/zinc/77/91/08/554779108.db2.gz ZKTDCXQBMTWBNZ-VYJAJWGXSA-N 0 0 527.508 0.964 40 5 KCBBRN CC(=O)OC[C@H]1O[C@@H](NC(=S)Nc2ccccc2[N+](=O)[O-])[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000101462264 554779164 /nfs/dbraw/zinc/77/91/64/554779164.db2.gz ZKTDCXQBMTWBNZ-SWBPCFCJSA-N 0 0 527.508 0.964 40 5 KCBBRN CC(=O)OC[C@@H]1O[C@@H](NC(=S)Nc2ccccc2[N+](=O)[O-])[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000101462265 554779200 /nfs/dbraw/zinc/77/92/00/554779200.db2.gz ZKTDCXQBMTWBNZ-LJDSDSDDSA-N 0 0 527.508 0.964 40 5 KCBBRN Cc1cc2nc3c(=O)n(Sc4ccc([N+](=O)[O-])cc4)c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C ZINC000101512631 554793092 /nfs/dbraw/zinc/79/30/92/554793092.db2.gz DAVQWHNLHAFCCZ-NSHGMRRFSA-N 0 0 529.531 0.213 40 5 KCBBRN Cc1cc2nc3c(=O)n(Sc4ccc([N+](=O)[O-])cc4)c(=O)nc-3n(C[C@@H](O)[C@H](O)[C@H](O)CO)c2cc1C ZINC000101512633 554793172 /nfs/dbraw/zinc/79/31/72/554793172.db2.gz DAVQWHNLHAFCCZ-GGPKGHCWSA-N 0 0 529.531 0.213 40 5 KCBBRN Cc1cc2nc3c(=O)n(Sc4ccc([N+](=O)[O-])cc4)c(=O)nc-3n(C[C@H](O)[C@@H](O)[C@H](O)CO)c2cc1C ZINC000101512636 554793165 /nfs/dbraw/zinc/79/31/65/554793165.db2.gz DAVQWHNLHAFCCZ-NLWGTHIKSA-N 0 0 529.531 0.213 40 5 KCBBRN Cc1cc2nc3c(=O)n(Sc4ccc([N+](=O)[O-])cc4)c(=O)nc-3n(C[C@@H](O)[C@@H](O)[C@H](O)CO)c2cc1C ZINC000101512637 554793142 /nfs/dbraw/zinc/79/31/42/554793142.db2.gz DAVQWHNLHAFCCZ-QWFCFKBJSA-N 0 0 529.531 0.213 40 5 KCBBRN CC(C)(CO)NS(=O)(=O)c1cc2c(c([N+](=O)[O-])c1)-c1c(cc(S(=O)(=O)NC(C)(C)CO)cc1[N+](=O)[O-])C2=O ZINC000102415387 1066293017 /nfs/dbraw/zinc/29/30/17/1066293017.db2.gz AAKKZMUYHSQCGW-UHFFFAOYSA-N 0 0 572.574 0.813 40 5 KCBBRN NC(=O)c1nn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2nc3c(nc12)c(C(N)=O)nn3-c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000104041072 571371639 /nfs/dbraw/zinc/37/16/39/571371639.db2.gz JOFHREBDEJJGOT-UHFFFAOYSA-N 0 0 578.374 0.985 40 5 KCBBRN Cc1c([N+](=O)[O-])c([N+](=O)[O-])c(CCn2cnc3c2ncnc3N(CCO)CCO)c([N+](=O)[O-])c1[N+](=O)[O-] ZINC000104070574 571372177 /nfs/dbraw/zinc/37/21/77/571372177.db2.gz JHEHHXQYUJIZBA-UHFFFAOYSA-N 0 0 521.403 0.801 40 5 KCBBRN CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](NNc2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)[C@@H]1OC(C)=O ZINC000104252338 571377936 /nfs/dbraw/zinc/37/79/36/571377936.db2.gz AVJKSUMKQWJJCV-USYVTKNRSA-N 0 0 528.427 0.503 40 5 KCBBRN CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](NNc2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)[C@@H]1OC(C)=O ZINC000104252346 571377923 /nfs/dbraw/zinc/37/79/23/571377923.db2.gz AVJKSUMKQWJJCV-LASHMREHSA-N 0 0 528.427 0.503 40 5 KCBBRN COC(=O)C1=C(C(=O)OC)C(C(=O)OC)(C(=O)OC)C(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])=C1C(=O)OC ZINC000104504810 571381324 /nfs/dbraw/zinc/38/13/24/571381324.db2.gz BPVGPYLAQPDQTB-UHFFFAOYSA-N 0 0 522.375 0.418 40 5 KCBBRN COC(=O)CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@H](C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCSC)C(=O)Nc1ccc([N+](=O)[O-])cc1)C(C)C ZINC000150340979 571458046 /nfs/dbraw/zinc/45/80/46/571458046.db2.gz VPECJYHAAXDMGP-TVQWTUMOSA-N 0 0 739.849 0.829 40 5 KCBBRN CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000150341021 571458042 /nfs/dbraw/zinc/45/80/42/571458042.db2.gz SINNUWCKIZVIJU-KKASSDGMSA-N 0 0 726.788 0.239 40 5 KCBBRN CN(C)S(=O)(=O)c1ccc(OCCNC(=O)CN(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)cc1 ZINC000224213635 571498274 /nfs/dbraw/zinc/49/82/74/571498274.db2.gz NILBMSXRBYWIBI-UHFFFAOYSA-N 0 0 500.555 0.806 40 5 KCBBRN COc1ccc([N+](=O)[O-])cc1N(CC(=O)NCCOc1ccc(S(=O)(=O)N(C)C)cc1)S(C)(=O)=O ZINC000224217038 571499041 /nfs/dbraw/zinc/49/90/41/571499041.db2.gz GFSKWUUQNAFSRG-UHFFFAOYSA-N 0 0 530.581 0.815 40 5 KCBBRN CS(=O)(=O)N(CC(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cccc([N+](=O)[O-])c1 ZINC000224446740 571548025 /nfs/dbraw/zinc/54/80/25/571548025.db2.gz VVJYCPTWLKYIMB-UHFFFAOYSA-N 0 0 542.592 0.577 40 5 KCBBRN COc1ccc([N+](=O)[O-])cc1N(CC(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1)S(C)(=O)=O ZINC000224450755 571548983 /nfs/dbraw/zinc/54/89/83/571548983.db2.gz FGGWTIYYWWEFEJ-UHFFFAOYSA-N 0 0 572.618 0.586 40 5 KCBBRN Cc1ccc([N+](=O)[O-])cc1N(CC(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1)S(C)(=O)=O ZINC000224458179 571550480 /nfs/dbraw/zinc/55/04/80/571550480.db2.gz COFWVBNFUHQIIV-UHFFFAOYSA-N 0 0 556.619 0.885 40 5 KCBBRN Cc1c(N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)S(C)(=O)=O)cccc1[N+](=O)[O-] ZINC000224483102 571556637 /nfs/dbraw/zinc/55/66/37/571556637.db2.gz ZRVTZTBZLWRSFL-UHFFFAOYSA-N 0 0 556.619 0.885 40 5 KCBBRN C[C@@H](C(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O ZINC000224484636 571557042 /nfs/dbraw/zinc/55/70/42/571557042.db2.gz ISKHRQHMFNQOFZ-KRWDZBQOSA-N 0 0 556.619 0.965 40 5 KCBBRN C[C@H](C(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O ZINC000224484687 571557022 /nfs/dbraw/zinc/55/70/22/571557022.db2.gz ISKHRQHMFNQOFZ-QGZVFWFLSA-N 0 0 556.619 0.965 40 5 KCBBRN Cc1cc2nc3c(=O)n(Sc4ccc([N+](=O)[O-])cc4)c(=O)nc-3n(C[C@H](O)[C@@H](O)[C@@H](O)CO)c2cc1C ZINC000227275578 572153480 /nfs/dbraw/zinc/15/34/80/572153480.db2.gz DAVQWHNLHAFCCZ-CMKODMSKSA-N 0 0 529.531 0.213 40 5 KCBBRN Cc1cc2nc3c(=O)n(Sc4ccc([N+](=O)[O-])cc4)c(=O)nc-3n(C[C@H](O)[C@H](O)[C@@H](O)CO)c2cc1C ZINC000227275589 572153305 /nfs/dbraw/zinc/15/33/05/572153305.db2.gz DAVQWHNLHAFCCZ-BJLQDIEVSA-N 0 0 529.531 0.213 40 5 KCBBRN CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000245264587 572223112 /nfs/dbraw/zinc/22/31/12/572223112.db2.gz DERWUMPBVVAOCU-DUKRTFTASA-N 0 0 522.463 0.807 40 5 KCBBRN CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000245264588 572223033 /nfs/dbraw/zinc/22/30/33/572223033.db2.gz DERWUMPBVVAOCU-JYDVCIEBSA-N 0 0 522.463 0.807 40 5 KCBBRN CC(=O)OC[C@@H]1O[C@H](NC(=S)Nc2ccccc2[N+](=O)[O-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000254506389 572302848 /nfs/dbraw/zinc/30/28/48/572302848.db2.gz ZKTDCXQBMTWBNZ-FSGKZVOOSA-N 0 0 527.508 0.964 40 5 KCBBRN CC(=O)OC[C@@H]1O[C@H](NC(=S)Nc2ccccc2[N+](=O)[O-])[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000254506390 572302818 /nfs/dbraw/zinc/30/28/18/572302818.db2.gz ZKTDCXQBMTWBNZ-OMZCGLGVSA-N 0 0 527.508 0.964 40 5 KCBBRN CC(=O)OC[C@@H]1O[C@H](NC(=S)Nc2ccccc2[N+](=O)[O-])[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000254506391 572302857 /nfs/dbraw/zinc/30/28/57/572302857.db2.gz ZKTDCXQBMTWBNZ-UTBUEMAESA-N 0 0 527.508 0.964 40 5 KCBBRN CC(=O)OC[C@@H]1O[C@H](NC(=S)Nc2ccccc2[N+](=O)[O-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000254506392 572302819 /nfs/dbraw/zinc/30/28/19/572302819.db2.gz ZKTDCXQBMTWBNZ-YHDCXSKOSA-N 0 0 527.508 0.964 40 5 KCBBRN COC(=O)CCC(=O)N[C@H](CCC(=O)[O-])C(=O)N[C@H](C(=O)N[C@H](CCCC[NH3+])C(=O)N[C@@H](CCSC)C(=O)Nc1ccc([N+](=O)[O-])cc1)C(C)C ZINC000256007233 572305002 /nfs/dbraw/zinc/30/50/02/572305002.db2.gz VPECJYHAAXDMGP-DFIMXKNXSA-N 0 0 739.849 0.829 40 5 KCBBRN COC(=O)CCC(=O)N[C@H](CCC(=O)[O-])C(=O)N[C@H](C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCSC)C(=O)Nc1ccc([N+](=O)[O-])cc1)C(C)C ZINC000256007234 572305028 /nfs/dbraw/zinc/30/50/28/572305028.db2.gz VPECJYHAAXDMGP-IMBSWCNGSA-N 0 0 739.849 0.829 40 5 KCBBRN COC(=O)CCC(=O)N[C@H](CCC(=O)[O-])C(=O)N[C@H](C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@H](CCSC)C(=O)Nc1ccc([N+](=O)[O-])cc1)C(C)C ZINC000256007235 572305025 /nfs/dbraw/zinc/30/50/25/572305025.db2.gz VPECJYHAAXDMGP-KVOKEACQSA-N 0 0 739.849 0.829 40 5 KCBBRN COC(=O)CCC(=O)N[C@H](CCC(=O)[O-])C(=O)N[C@H](C(=O)N[C@H](CCCC[NH3+])C(=O)N[C@H](CCSC)C(=O)Nc1ccc([N+](=O)[O-])cc1)C(C)C ZINC000256007236 572305019 /nfs/dbraw/zinc/30/50/19/572305019.db2.gz VPECJYHAAXDMGP-MUCKBHKGSA-N 0 0 739.849 0.829 40 5 KCBBRN