smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)c1cnn(C)c1Nc1ncnc(Cl)c1[N+](=O)[O-] ZINC000170543908 206578551 /nfs/dbraw/zinc/57/85/51/206578551.db2.gz LPNOLEWBDXBQGS-UHFFFAOYSA-N 0 2 326.700 1.692 10 5 EDBELN O=C(c1ccc([N+](=O)[O-])c(O)c1)N1CCO[C@@H](Cn2cccn2)C1 ZINC000111649672 220174854 /nfs/dbraw/zinc/17/48/54/220174854.db2.gz TTWKRNJUWDROME-GFCCVEGCSA-N 0 2 332.316 1.038 10 5 EDBELN CC[C@H](NC(=O)CSc1n[nH]c(=O)[nH]1)c1cccc([N+](=O)[O-])c1 ZINC000187169026 529479069 /nfs/dbraw/zinc/47/90/69/529479069.db2.gz IMFBVQMWUBNLOV-JTQLQIEISA-N 0 2 337.361 1.366 10 5 EDBELN COc1cc2cc3c(=O)[nH]c(=O)nc-3n(Cc3ccccc3)c2cc1O ZINC000102471364 219204879 /nfs/dbraw/zinc/20/48/79/219204879.db2.gz RTCZYNHJRBLBTQ-UHFFFAOYSA-N 0 2 349.346 1.952 10 5 EDBELN O=C(N[C@H]1CCCN(c2cccnn2)C1)c1ccc([N+](=O)[O-])c(O)c1 ZINC000156575634 206086538 /nfs/dbraw/zinc/08/65/38/206086538.db2.gz KUQVIQCXQDCZPP-LBPRGKRZSA-N 0 2 343.343 1.489 10 5 EDBELN CCn1cc([C@H]2CN(C(=O)c3cc([N+](=O)[O-])ccc3O)CCO2)cn1 ZINC000191766198 442507769 /nfs/dbraw/zinc/50/77/69/442507769.db2.gz VPRIFZOZLPTRBV-OAHLLOKOSA-N 0 2 346.343 1.731 10 5 EDBELN C[C@H]1CN(C(=O)c2cc([N+](=O)[O-])ccc2[O-])C[C@H]1[NH+]1CCOCC1 ZINC000179524202 442471636 /nfs/dbraw/zinc/47/16/36/442471636.db2.gz TUNAHBOLWVJSJY-SMDDNHRTSA-N 0 2 335.360 1.093 10 5 EDBELN O=C(c1ccc([N+](=O)[O-])cc1O)N1CC[C@@H](Oc2cccnc2)C1 ZINC000159450117 441814791 /nfs/dbraw/zinc/81/47/91/441814791.db2.gz KKHYNWRCXLDSSW-CYBMUJFWSA-N 0 2 329.312 1.989 10 5 EDBELN CCCC(=O)N[C@H]1CCCN(C(=O)c2cc([N+](=O)[O-])ccc2O)C1 ZINC000179470180 442462791 /nfs/dbraw/zinc/46/27/91/442462791.db2.gz HKPHOBRHSSJSBY-NSHDSACASA-N 0 2 335.360 1.821 10 5 EDBELN CC(C)c1nc2n(n1)C[C@@H](NC(=O)c1cc([N+](=O)[O-])ccc1O)CC2 ZINC000182099811 442736200 /nfs/dbraw/zinc/73/62/00/442736200.db2.gz ZJWFYQNEYAUFJM-JTQLQIEISA-N 0 2 345.359 1.760 10 5 EDBELN CCc1nc2n(n1)CCC[C@H]2NC(=O)c1ccc([N+](=O)[O-])cc1O ZINC000187880645 529750713 /nfs/dbraw/zinc/75/07/13/529750713.db2.gz ULCZRKABVMRSLT-LLVKDONJSA-N 0 2 331.332 1.719 10 5 EDBELN Cc1cnn(C[C@@H]2CN(C(=O)c3ccc([N+](=O)[O-])c(O)c3)CCO2)c1 ZINC000112117710 220245996 /nfs/dbraw/zinc/24/59/96/220245996.db2.gz ALGTZHRFVFBMJN-ZDUSSCGKSA-N 0 2 346.343 1.347 10 5 EDBELN CCCC(=O)N[C@@H]1CCCN(C(=O)c2ccc([N+](=O)[O-])c(O)c2)C1 ZINC000101679808 219154692 /nfs/dbraw/zinc/15/46/92/219154692.db2.gz ISZKYMSYICYSAT-GFCCVEGCSA-N 0 2 335.360 1.821 10 5 EDBELN O=[N+]([O-])c1cnc(NS(=O)(=O)c2cnc(Cl)s2)s1 ZINC000040691307 213370528 /nfs/dbraw/zinc/37/05/28/213370528.db2.gz GPDAFVABCRNAHU-UHFFFAOYSA-N 0 2 326.768 1.962 10 5 EDBELN CCNc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1nncs1 ZINC000050631839 214062468 /nfs/dbraw/zinc/06/24/68/214062468.db2.gz NJGGOBGGCBPKBX-UHFFFAOYSA-N 0 2 329.363 1.679 10 5 EDBELN O=C(c1ccc([N+](=O)[O-])c(O)c1)N1CCO[C@@H](c2nccs2)C1 ZINC000111620255 220172373 /nfs/dbraw/zinc/17/23/73/220172373.db2.gz JFZHTPLHPOHXRS-GFCCVEGCSA-N 0 2 335.341 1.971 10 5 EDBELN O=C(N[C@@H]1CCCN(c2cccnn2)C1)c1ccc([N+](=O)[O-])cc1O ZINC000157951340 442630599 /nfs/dbraw/zinc/63/05/99/442630599.db2.gz BRZDUILATGUONK-LLVKDONJSA-N 0 2 343.343 1.489 10 5 EDBELN CCNc1ccc(S(=O)(=O)Nc2nncs2)c([N+](=O)[O-])c1 ZINC000050631833 214061587 /nfs/dbraw/zinc/06/15/87/214061587.db2.gz IZXKVAOATPKIHC-UHFFFAOYSA-N 0 2 329.363 1.679 10 5 EDBELN CCn1cc([C@@H]2CN(C(=O)c3cc([N+](=O)[O-])ccc3O)CCO2)cn1 ZINC000191766184 442507731 /nfs/dbraw/zinc/50/77/31/442507731.db2.gz VPRIFZOZLPTRBV-HNNXBMFYSA-N 0 2 346.343 1.731 10 5 EDBELN O=C(c1ccc([N+](=O)[O-])cc1O)N1CCC[C@H](Cn2cncn2)C1 ZINC000186850136 534720401 /nfs/dbraw/zinc/72/04/01/534720401.db2.gz RCCLJDGSNRMDDA-NSHDSACASA-N 0 2 331.332 1.444 10 5 EDBELN CCc1nc2n(n1)CCC[C@H]2NC(=O)c1ccc([N+](=O)[O-])c(O)c1 ZINC000153211510 529750689 /nfs/dbraw/zinc/75/06/89/529750689.db2.gz YBNZPDXXYRQELZ-SNVBAGLBSA-N 0 2 331.332 1.719 10 5 EDBELN O=C(c1ccc([N+](=O)[O-])cc1O)N1CCCN(c2cccnn2)CC1 ZINC000157957944 442631463 /nfs/dbraw/zinc/63/14/63/442631463.db2.gz DDVMAYFNUVEAJO-UHFFFAOYSA-N 0 2 343.343 1.443 10 5 EDBELN O=C(c1ccc([N+](=O)[O-])cc1O)N1CCO[C@@H](Cn2cccn2)C1 ZINC000185917626 443283317 /nfs/dbraw/zinc/28/33/17/443283317.db2.gz DAIOLKCGLNTBBX-GFCCVEGCSA-N 0 2 332.316 1.038 10 5 EDBELN O=C(c1cc([N+](=O)[O-])ccc1O)N1CC[C@H](Oc2cccnc2)C1 ZINC000182116599 442737054 /nfs/dbraw/zinc/73/70/54/442737054.db2.gz SBVLIPHGQDRADR-ZDUSSCGKSA-N 0 2 329.312 1.989 10 5 EDBELN CCOC(=O)CCC(=O)NC(=S)Nc1cc([N+](=O)[O-])ccc1O ZINC000036569439 213100459 /nfs/dbraw/zinc/10/04/59/213100459.db2.gz AOCIZLLVTZNUSU-UHFFFAOYSA-N 0 2 341.345 1.457 10 5 EDBELN CCC(=O)OC1([C@@H](C)c2ccc([N+](=O)[O-])cc2)C(=O)NC(=O)NC1=O ZINC000003603798 210063657 /nfs/dbraw/zinc/06/36/57/210063657.db2.gz MYCZXPNRUULRDV-QMMMGPOBSA-N 0 2 349.299 1.597 10 5 EDBELN O=C(c1ccc([N+](=O)[O-])c(O)c1)N1CC[C@@H](Oc2cccnc2)C1 ZINC000119607696 221358523 /nfs/dbraw/zinc/35/85/23/221358523.db2.gz UZEYUDNGMXUNRS-CYBMUJFWSA-N 0 2 329.312 1.989 10 5 EDBELN O=C(c1ccc([N+](=O)[O-])cc1O)N1CC[C@H](Oc2cccnc2)C1 ZINC000159450220 441815614 /nfs/dbraw/zinc/81/56/14/441815614.db2.gz KKHYNWRCXLDSSW-ZDUSSCGKSA-N 0 2 329.312 1.989 10 5 EDBELN C[C@H]1CN(C(=O)c2cc([N+](=O)[O-])ccc2[O-])C[C@@H]1[NH+]1CCOCC1 ZINC000179524181 233136062 /nfs/dbraw/zinc/13/60/62/233136062.db2.gz TUNAHBOLWVJSJY-FZMZJTMJSA-N 0 2 335.360 1.093 10 5 EDBELN CCc1nc2n(n1)C[C@H](NC(=O)c1cc([N+](=O)[O-])ccc1O)CC2 ZINC000182019039 442728527 /nfs/dbraw/zinc/72/85/27/442728527.db2.gz HREYRZPYVDNHPG-SECBINFHSA-N 0 2 331.332 1.199 10 5 EDBELN CCn1cc([C@H]2CN(C(=O)c3ccc([N+](=O)[O-])cc3O)CCO2)cn1 ZINC000191753853 442505199 /nfs/dbraw/zinc/50/51/99/442505199.db2.gz NDPCJZHNYPNCGT-OAHLLOKOSA-N 0 2 346.343 1.731 10 5 EDBELN CCC(=O)OC1([C@H](C)c2ccc([N+](=O)[O-])cc2)C(=O)NC(=O)NC1=O ZINC000003603800 201360830 /nfs/dbraw/zinc/36/08/30/201360830.db2.gz MYCZXPNRUULRDV-MRVPVSSYSA-N 0 2 349.299 1.597 10 5 EDBELN O=C(c1ccc([N+](=O)[O-])c(O)c1)N1CC[C@H](Oc2cccnc2)C1 ZINC000119607846 204181868 /nfs/dbraw/zinc/18/18/68/204181868.db2.gz UZEYUDNGMXUNRS-ZDUSSCGKSA-N 0 2 329.312 1.989 10 5 EDBELN C[C@@H](NC(=O)Nc1ccncc1[N+](=O)[O-])c1nnc2n1CCCC2 ZINC000183585344 138785496 /nfs/dbraw/zinc/78/54/96/138785496.db2.gz AMTXDQJCXBVVOE-SECBINFHSA-N 0 2 331.336 1.800 10 5 EDBELN COC(=O)CCCS(=O)(=O)Nc1cc(Cl)ccc1[N+](=O)[O-] ZINC000049062659 204366303 /nfs/dbraw/zinc/36/63/03/204366303.db2.gz VNIWLVIJWPMBBI-UHFFFAOYSA-N 0 2 336.753 1.943 10 5 EDBELN O=C(c1ccc([N+](=O)[O-])cc1O)N1CCC(Nc2cccnn2)CC1 ZINC000157932626 206163296 /nfs/dbraw/zinc/16/32/96/206163296.db2.gz JRALVPJSIGHPIS-UHFFFAOYSA-N 0 2 343.343 1.807 10 5 EDBELN C[C@@H]1CN(C(=O)c2cc([N+](=O)[O-])ccc2[O-])C[C@@H]1[NH+]1CCOCC1 ZINC000179524171 442471716 /nfs/dbraw/zinc/47/17/16/442471716.db2.gz TUNAHBOLWVJSJY-RISCZKNCSA-N 0 2 335.360 1.093 10 5 EDBELN Cc1cnn(C[C@@H]2CN(C(=O)c3ccc([N+](=O)[O-])cc3O)CCO2)c1 ZINC000185965950 443291561 /nfs/dbraw/zinc/29/15/61/443291561.db2.gz JOCOVLCFSITNEE-ZDUSSCGKSA-N 0 2 346.343 1.347 10 5 EDBELN Cc1cnn(C[C@H]2CN(C(=O)c3ccc([N+](=O)[O-])cc3O)CCO2)c1 ZINC000185965970 443291360 /nfs/dbraw/zinc/29/13/60/443291360.db2.gz JOCOVLCFSITNEE-CYBMUJFWSA-N 0 2 346.343 1.347 10 5 EDBELN O=C(c1ccc([N+](=O)[O-])c(O)c1)N1CCC[C@@H](Cn2cncn2)C1 ZINC000132006801 205310510 /nfs/dbraw/zinc/31/05/10/205310510.db2.gz XSNDHRMHCDKZGB-LLVKDONJSA-N 0 2 331.332 1.444 10 5 EDBELN CC(C)c1nnc2n1C[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1O)CC2 ZINC000184631522 443051920 /nfs/dbraw/zinc/05/19/20/443051920.db2.gz ZTIJONFUIQARPY-JTQLQIEISA-N 0 2 345.359 1.760 10 5 EDBELN COC(=O)c1ccc(Oc2ncnc(NN(C)C)c2[N+](=O)[O-])cc1 ZINC000040587615 213355442 /nfs/dbraw/zinc/35/54/42/213355442.db2.gz CYUYSHDIGHEJCY-UHFFFAOYSA-N 0 2 333.304 1.852 10 5 EDBELN Cc1cnn(C[C@H]2CN(C(=O)c3ccc([N+](=O)[O-])c(O)c3)CCO2)c1 ZINC000112117712 220245773 /nfs/dbraw/zinc/24/57/73/220245773.db2.gz ALGTZHRFVFBMJN-CYBMUJFWSA-N 0 2 346.343 1.347 10 5 EDBELN CC(C)c1nc2n(n1)C[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1O)CC2 ZINC000188040776 442704503 /nfs/dbraw/zinc/70/45/03/442704503.db2.gz QNBVGFZEHOWJIQ-SNVBAGLBSA-N 0 2 345.359 1.760 10 5 EDBELN O=C(c1cc([N+](=O)[O-])ccc1O)N1CC[C@@H](Oc2cccnc2)C1 ZINC000182116579 442737000 /nfs/dbraw/zinc/73/70/00/442737000.db2.gz SBVLIPHGQDRADR-CYBMUJFWSA-N 0 2 329.312 1.989 10 5 EDBELN CCc1nc2n(n1)C[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1O)CC2 ZINC000186478879 442543225 /nfs/dbraw/zinc/54/32/25/442543225.db2.gz VIVHYGKJTNZPCO-VIFPVBQESA-N 0 2 331.332 1.199 10 5 EDBELN CC(C)c1nnc2n1C[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1O)CC2 ZINC000184631501 443051766 /nfs/dbraw/zinc/05/17/66/443051766.db2.gz ZTIJONFUIQARPY-SNVBAGLBSA-N 0 2 345.359 1.760 10 5 EDBELN O=C(c1ccc([N+](=O)[O-])cc1O)N1CCC[C@@H](Cn2cncn2)C1 ZINC000186850157 534719993 /nfs/dbraw/zinc/71/99/93/534719993.db2.gz RCCLJDGSNRMDDA-LLVKDONJSA-N 0 2 331.332 1.444 10 5 EDBELN CCn1cnnc1[C@@H]1CCCN(C(=O)c2ccc([N+](=O)[O-])cc2O)C1 ZINC000182138335 288751536 /nfs/dbraw/zinc/75/15/36/288751536.db2.gz DPCZGUIVDXJSQB-LLVKDONJSA-N 0 2 345.359 1.932 10 5 EDBELN O=C(c1cc([N+](=O)[O-])ccc1O)N1CCC[C@H](Cn2cncn2)C1 ZINC000182035732 442730363 /nfs/dbraw/zinc/73/03/63/442730363.db2.gz VAQNALPHDFRFPV-NSHDSACASA-N 0 2 331.332 1.444 10 5 EDBELN C[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1O)c1nnc2n1CCCC2 ZINC000184730536 296105287 /nfs/dbraw/zinc/10/52/87/296105287.db2.gz ZIOWZXZERLGPBD-SECBINFHSA-N 0 2 331.332 1.719 10 5 EDBELN C[C@@H]1CN(C(=O)c2cccc([N+](=O)[O-])c2[O-])C[C@H]1[NH+]1CCOCC1 ZINC000155245092 224383530 /nfs/dbraw/zinc/38/35/30/224383530.db2.gz MVHDDFMIBOWBBG-BXUZGUMPSA-N 0 2 335.360 1.093 10 5 EDBELN C[C@H]1CN(C(=O)c2ccc([N+](=O)[O-])c([O-])c2)C[C@H]1[NH+]1CCOCC1 ZINC000173981177 533877450 /nfs/dbraw/zinc/87/74/50/533877450.db2.gz NSSSJVNGSSGREI-SMDDNHRTSA-N 0 2 335.360 1.093 10 5 EDBELN Cc1cc(Br)c(NC(=O)c2nn[nH]n2)cc1[N+](=O)[O-] ZINC000169253038 226236786 /nfs/dbraw/zinc/23/67/86/226236786.db2.gz YYJDHEQAVVYZMA-UHFFFAOYSA-N 0 2 327.098 1.431 10 5 EDBELN CCn1cnnc1[C@@H]1CCCN(C(=O)c2ccc([N+](=O)[O-])c(O)c2)C1 ZINC000117973005 441883419 /nfs/dbraw/zinc/88/34/19/441883419.db2.gz DGPOBCWWYKLVKD-GFCCVEGCSA-N 0 2 345.359 1.932 10 5 EDBELN CCn1cnnc1[C@H]1CCCN(C(=O)c2ccc([N+](=O)[O-])cc2O)C1 ZINC000182138359 442738990 /nfs/dbraw/zinc/73/89/90/442738990.db2.gz DPCZGUIVDXJSQB-NSHDSACASA-N 0 2 345.359 1.932 10 5 EDBELN CCC[C@H](NC(=O)c1ccc(-n2cc[nH+]c2)c([N+](=O)[O-])c1)C(=O)[O-] ZINC000237019993 139038422 /nfs/dbraw/zinc/03/84/22/139038422.db2.gz KMWIFAMSVPNMOP-NSHDSACASA-N 0 2 332.316 1.764 10 5 EDBELN Cc1c(=O)[nH]c(=O)n(-c2ccc(Br)c([N+](=O)[O-])c2)c1O ZINC000164510250 226077491 /nfs/dbraw/zinc/07/74/91/226077491.db2.gz JKOMINFHGZVUHX-YFKPBYRVSA-N 0 2 342.105 1.576 10 5 EDBELN C[C@H]1CN(C(=O)c2cccc([N+](=O)[O-])c2[O-])C[C@H]1[NH+]1CCOCC1 ZINC000155245194 533885404 /nfs/dbraw/zinc/88/54/04/533885404.db2.gz MVHDDFMIBOWBBG-SMDDNHRTSA-N 0 2 335.360 1.093 10 5 EDBELN Cc1cnc(NS(=O)(=O)c2c(N)cc([N+](=O)[O-])cc2F)s1 ZINC000050640331 214063859 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