smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=c1[nH]c(=O)c([N+](=O)[O-])c(C=Cc2ccc(N3CCOCC3)cc2)[nH]1 ZINC000004998243 435984590 /nfs/dbraw/zinc/98/45/90/435984590.db2.gz PFDIVRLXNHSQJZ-UTCJRWHESA-N 0 2 344.327 0.978 50 10 ECCALN CC1=NN(c2ccc(F)cc2)C(=O)C1=Cc1c(O)[nH]c(=O)n(C)c1=O ZINC000106377234 436593527 /nfs/dbraw/zinc/59/35/27/436593527.db2.gz DQHPOGRRSMURCE-YRNVUSSQSA-N 0 2 344.302 0.724 50 10 ECCALN CC1=NN(c2ccc(F)cc2)C(=O)C1=Cc1c(=O)[nH]c(=O)n(C)c1O ZINC000106377234 436593530 /nfs/dbraw/zinc/59/35/30/436593530.db2.gz DQHPOGRRSMURCE-YRNVUSSQSA-N 0 2 344.302 0.724 50 10 ECCALN O=C1NC(=O)N(c2ccc(F)cc2)C(=O)C1=CNN1CCOCC1 ZINC000009235214 304655182 /nfs/dbraw/zinc/65/51/82/304655182.db2.gz PEZDTTHLWKDWGQ-XFXZXTDPSA-N 0 2 334.307 0.970 50 10 ECCALN Cc1ccccc1N1C(=O)NC(=O)C(=CNN2CCOCC2)C1=O ZINC000017162881 436100884 /nfs/dbraw/zinc/10/08/84/436100884.db2.gz FZLRMAVQAIPQNG-BENRWUELSA-N 0 2 330.344 0.503 50 10 ECCALN O=C(NC1CC1)C(=O)N1CC[NH+](Cc2cc([N+](=O)[O-])ccc2[O-])CC1 ZINC000069559290 436781593 /nfs/dbraw/zinc/78/15/93/436781593.db2.gz XQYIESZRYKLLAR-UHFFFAOYSA-N 0 2 348.359 0.223 50 10 ECCALN CC1=NN(c2ccc(C)cc2)C(=O)C1=Cc1c(O)[nH]c(=O)n(C)c1=O ZINC000230223965 436716747 /nfs/dbraw/zinc/71/67/47/436716747.db2.gz ADDBNBREKJVDGF-XYOKQWHBSA-N 0 2 340.339 0.894 50 10 ECCALN CC1=NN(c2ccc(C)cc2)C(=O)C1=Cc1c(=O)[nH]c(=O)n(C)c1O ZINC000230223965 436716752 /nfs/dbraw/zinc/71/67/52/436716752.db2.gz ADDBNBREKJVDGF-XYOKQWHBSA-N 0 2 340.339 0.894 50 10 ECCALN O=C1NC(=O)N(c2ccccc2F)C(=O)C1=CNN1CCOCC1 ZINC000019994851 212093280 /nfs/dbraw/zinc/09/32/80/212093280.db2.gz APTFQLFGHOZQGW-KTKRTIGZSA-N 0 2 334.307 0.970 50 10 ECCALN COc1ccc(OC)c(N2C(=O)NC(=O)C(=CNC3CC3)C2=O)c1 ZINC000006090439 435997906 /nfs/dbraw/zinc/99/79/06/435997906.db2.gz JNESSMVWFRAYGC-DHZHZOJOSA-N 0 2 331.328 0.923 50 10 ECCALN CC1=NN(c2ccc(F)cc2)C(=O)C1=Cc1c(O)[nH]c(=O)n(C)c1=O ZINC000075252492 436157897 /nfs/dbraw/zinc/15/78/97/436157897.db2.gz DQHPOGRRSMURCE-XFFZJAGNSA-N 0 2 344.302 0.724 50 10 ECCALN CC1=NN(c2ccc(F)cc2)C(=O)C1=Cc1c(=O)[nH]c(=O)n(C)c1O ZINC000075252492 436157903 /nfs/dbraw/zinc/15/79/03/436157903.db2.gz DQHPOGRRSMURCE-XFFZJAGNSA-N 0 2 344.302 0.724 50 10 ECCALN COC(=O)c1ccc2[nH]c(=NC=C3C(=O)NC(=O)NC3=O)sc2c1 ZINC000044827520 436349568 /nfs/dbraw/zinc/34/95/68/436349568.db2.gz MKCTWYHGMICCHB-UHFFFAOYSA-N 0 2 346.324 0.745 50 10 ECCALN CN(C)c1ccc([C@H]2CC(c3c(O)n(C)c(=O)n(C)c3=O)=NN2)cc1 ZINC000101761618 219161943 /nfs/dbraw/zinc/16/19/43/219161943.db2.gz PQLOSHFYHMXABD-GFCCVEGCSA-N 0 2 343.387 0.294 50 10 ECCALN Cc1cc(=O)n2[nH]c(N)c(N=Nc3ccc(S(N)(=O)=O)cc3)c2n1 ZINC000008453287 210953786 /nfs/dbraw/zinc/95/37/86/210953786.db2.gz XLKHQWRUASSMFH-ISLYRVAYSA-N 0 2 347.360 0.976 50 10 ECCALN COc1cc(C=C2C(=O)N(c3nn[nH]n3)N=C2C)cc([N+](=O)[O-])c1O ZINC000101746907 436549745 /nfs/dbraw/zinc/54/97/45/436549745.db2.gz XDMCXZHUZWAHIG-FPYGCLRLSA-N 0 2 345.275 0.628 50 10 ECCALN Cc1ccc(N2C(=O)NC(=O)C(=CNN3CCOCC3)C2=O)cc1C ZINC000005118914 210393579 /nfs/dbraw/zinc/39/35/79/210393579.db2.gz VSVXRWYWRKJRTM-GXDHUFHOSA-N 0 2 344.371 0.607 50 10 ECCALN COc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c(O)c([N+](=O)[O-])c1 ZINC000015016439 294975093 /nfs/dbraw/zinc/97/50/93/294975093.db2.gz GLTSZOGUTQRIIN-UHFFFAOYSA-N 0 2 335.272 0.743 50 10 ECCALN CCS(=O)(=O)N1CC[NH+](Cc2cc([N+](=O)[O-])ccc2[O-])CC1 ZINC000069569411 436780419 /nfs/dbraw/zinc/78/04/19/436780419.db2.gz DVTBMZQGAZJAEG-UHFFFAOYSA-N 0 2 329.378 0.768 50 10 ECCALN O=C1NC(=O)N(c2ccccc2F)C(=O)C1=CNN1CCOCC1 ZINC000036559484 132391617 /nfs/dbraw/zinc/39/16/17/132391617.db2.gz APTFQLFGHOZQGW-MDZDMXLPSA-N 0 2 334.307 0.334 50 10 ECCALN CCOc1ccc(N2C(=O)NC(=O)C(=CNCCCO)C2=O)cc1 ZINC000006000142 750398068 /nfs/dbraw/zinc/39/80/68/750398068.db2.gz NXHIZEGIRAQUTP-RAXLEYEMSA-N 0 2 333.344 0.524 50 10 ECCALN CN(C)c1ccc([C@@H]2CC(c3c(O)[nH]c(=O)n(C)c3=O)=NN2)cc1 ZINC000101763598 219162234 /nfs/dbraw/zinc/16/22/34/219162234.db2.gz ZPGSKYTUMDLMEW-NSHDSACASA-N 0 2 329.360 0.284 50 10 ECCALN CN(C)c1ccc([C@@H]2CC(c3c(=O)[nH]c(=O)n(C)c3O)=NN2)cc1 ZINC000101763598 219162235 /nfs/dbraw/zinc/16/22/35/219162235.db2.gz ZPGSKYTUMDLMEW-NSHDSACASA-N 0 2 329.360 0.284 50 10 ECCALN CN(C)c1ccc([C@H]2CC(c3c(O)[nH]c(=O)n(C)c3=O)=NN2)cc1 ZINC000101763602 219162211 /nfs/dbraw/zinc/16/22/11/219162211.db2.gz ZPGSKYTUMDLMEW-LLVKDONJSA-N 0 2 329.360 0.284 50 10 ECCALN CN(C)c1ccc([C@H]2CC(c3c(=O)[nH]c(=O)n(C)c3O)=NN2)cc1 ZINC000101763602 219162214 /nfs/dbraw/zinc/16/22/14/219162214.db2.gz ZPGSKYTUMDLMEW-LLVKDONJSA-N 0 2 329.360 0.284 50 10 ECCALN O=C1NC(=O)N(c2cccc(Cl)c2)C(=O)C1=CNn1cnnc1 ZINC000211022764 436695966 /nfs/dbraw/zinc/69/59/66/436695966.db2.gz HPBMAWAVNBUERW-BJMVGYQFSA-N 0 2 332.707 0.642 50 10 ECCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=CNn1cnnc1 ZINC000100397202 219098420 /nfs/dbraw/zinc/09/84/20/219098420.db2.gz JHKSNZMTJIUSIQ-BJMVGYQFSA-N 0 2 332.707 0.642 50 10 ECCALN O=C1NC(=O)N(c2cccc(Cl)c2)C(=O)C1=CNc1nn[nH]n1 ZINC000005568647 304656897 /nfs/dbraw/zinc/65/68/97/304656897.db2.gz VWSWQCSCDPRATB-YVMONPNESA-N 0 2 333.695 0.432 50 10 ECCALN CC(=O)Nc1ccc2[nH]c(=NC=C3C(=O)NC(=O)NC3=O)sc2c1 ZINC000044827523 436349462 /nfs/dbraw/zinc/34/94/62/436349462.db2.gz SOAVAENAFYMPNL-UHFFFAOYSA-N 0 2 345.340 0.917 50 10 ECCALN CCOc1cc(/C=C2/C(=O)NC(=O)N(C)C2=O)cc([N+](=O)[O-])c1O ZINC000096302109 436530697 /nfs/dbraw/zinc/53/06/97/436530697.db2.gz JYRRXPCYOSXJHO-YWEYNIOJSA-N 0 2 335.272 0.791 50 10 ECCALN CCOc1cc(/C=C2\C(=O)NC(=O)N(C)C2=O)cc([N+](=O)[O-])c1O ZINC000013126825 436060286 /nfs/dbraw/zinc/06/02/86/436060286.db2.gz JYRRXPCYOSXJHO-XBXARRHUSA-N 0 2 335.272 0.791 50 10 ECCALN COc1ccccc1N1C(=O)NC(=O)C(=CNN2CCOCC2)C1=O ZINC000009331256 436035825 /nfs/dbraw/zinc/03/58/25/436035825.db2.gz XMEGWORBDLAYEH-ZHACJKMWSA-N 0 2 346.343 0.839 50 10 ECCALN Cc1c(C=C2C(=O)NC(=O)N(C)C2=O)c(=O)[nH]n1-c1ccccc1 ZINC000013786218 436065642 /nfs/dbraw/zinc/06/56/42/436065642.db2.gz KQOKCSKQHNPHCH-XYOKQWHBSA-N 0 2 326.312 0.770 50 10 ECCALN COc1cccc(N2C(=O)NC(=O)C(=CNC[C@H]3CCCO3)C2=O)c1 ZINC000006674298 135675293 /nfs/dbraw/zinc/67/52/93/135675293.db2.gz WQRSDCWQHLKSMR-JFBXQDQPSA-N 0 2 345.355 0.931 50 10 ECCALN COc1ccc(N2C(=O)NC(=O)C(=CNN3CCOCC3)C2=O)cc1 ZINC000017138472 436100201 /nfs/dbraw/zinc/10/02/01/436100201.db2.gz JVCASLKKQPJJTR-RAXLEYEMSA-N 0 2 346.343 0.203 50 10 ECCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=CNn1cnnc1 ZINC000006557437 436000561 /nfs/dbraw/zinc/00/05/61/436000561.db2.gz JHKSNZMTJIUSIQ-YHYXMXQVSA-N 0 2 332.707 0.642 50 10 ECCALN COc1ccc2c(C)cc(=NNC=C3C(=O)NC(=O)NC3=O)[nH]c2c1 ZINC000006831288 295256027 /nfs/dbraw/zinc/25/60/27/295256027.db2.gz KGVAWBVPDRMFPR-UHFFFAOYSA-N 0 2 341.327 0.718 50 10 ECCALN COc1cc(C=C2C(=O)N(c3nn[nH]n3)N=C2C)cc([N+](=O)[O-])c1O ZINC000009934464 436036983 /nfs/dbraw/zinc/03/69/83/436036983.db2.gz XDMCXZHUZWAHIG-BAQGIRSFSA-N 0 2 345.275 0.628 50 10 ECCALN O=S(=O)(Nc1cccc(-n2cnnn2)c1)c1cccc2nonc21 ZINC000061719134 436638472 /nfs/dbraw/zinc/63/84/72/436638472.db2.gz LKAITDRMRQSYBR-UHFFFAOYSA-N 0 2 343.328 0.999 50 10 ECCALN Cc1[nH]n(-c2ccccc2)c(=O)c1C=C1C(=O)NC(=S)NC1=O ZINC000100193818 219094210 /nfs/dbraw/zinc/09/42/10/219094210.db2.gz MFOBXSRPEZWSTA-JTQLQIEISA-N 0 2 328.353 0.483 50 10 ECCALN Cc1cccc(N2C(=O)NC(=O)C(=CNN3CCOCC3)C2=O)c1 ZINC000008970580 211024426 /nfs/dbraw/zinc/02/44/26/211024426.db2.gz WQIDRESWCBWJAW-JLHYYAGUSA-N 0 2 330.344 0.503 50 10 ECCALN CC(C)c1ccc(N2C(=O)NC(=O)C(=CNNCCO)C2=O)cc1 ZINC000006263192 135674133 /nfs/dbraw/zinc/67/41/33/135674133.db2.gz BIHQMTGQHDTFLD-UKTHLTGXSA-N 0 2 332.360 0.363 50 10 ECCALN COc1cccc(N2C(=O)NC(=O)C(=CNC[C@@H]3CCCO3)C2=O)c1 ZINC000005729858 435992414 /nfs/dbraw/zinc/99/24/14/435992414.db2.gz WQRSDCWQHLKSMR-ODUNQGDFSA-N 0 2 345.355 0.931 50 10 ECCALN Cc1[nH]n(-c2ccccc2)c(=O)c1C=C1C(=O)NC(=S)NC1=O ZINC000013130537 436058623 /nfs/dbraw/zinc/05/86/23/436058623.db2.gz MFOBXSRPEZWSTA-SNVBAGLBSA-N 0 2 328.353 0.483 50 10 ECCALN O=C1[N-]C(=O)N(c2ccccc2)C(=O)C1=CNCC[NH+]1CCOCC1 ZINC000020024237 436107260 /nfs/dbraw/zinc/10/72/60/436107260.db2.gz GKFKMUNACXHYAG-OWBHPGMISA-N 0 2 344.371 0.075 50 10 ECCALN CCOc1cc(C=C2C(=O)NC(=S)NC2=O)cc([N+](=O)[O-])c1O ZINC000059392128 436631991 /nfs/dbraw/zinc/63/19/91/436631991.db2.gz MWPWPBWILKJPEJ-UHFFFAOYSA-N 0 2 337.313 0.613 50 10 ECCALN CN(C)c1ccc([C@@H]2CC(c3c(O)n(C)c(=O)n(C)c3=O)=NN2)cc1 ZINC000101761615 219161685 /nfs/dbraw/zinc/16/16/85/219161685.db2.gz PQLOSHFYHMXABD-LBPRGKRZSA-N 0 2 343.387 0.294 50 10 ECCALN COc1cccc(N2C(=O)NC(=O)C(=CNN3CCOCC3)C2=O)c1 ZINC000017016754 436098292 /nfs/dbraw/zinc/09/82/92/436098292.db2.gz PIOLBGRKGVJAKY-JLHYYAGUSA-N 0 2 346.343 0.203 50 10 ECCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=CNc1nn[nH]n1 ZINC000100544975 436547171 /nfs/dbraw/zinc/54/71/71/436547171.db2.gz JAEIPILOYVDGMX-YVMONPNESA-N 0 2 333.695 0.432 50 10 ECCALN CC1=NN(c2ccc(C)cc2)C(=O)C1=Cc1c(O)[nH]c(=O)n(C)c1=O ZINC000075279805 436158380 /nfs/dbraw/zinc/15/83/80/436158380.db2.gz ADDBNBREKJVDGF-WQLSENKSSA-N 0 2 340.339 0.894 50 10 ECCALN CC1=NN(c2ccc(C)cc2)C(=O)C1=Cc1c(=O)[nH]c(=O)n(C)c1O ZINC000075279805 436158395 /nfs/dbraw/zinc/15/83/95/436158395.db2.gz ADDBNBREKJVDGF-WQLSENKSSA-N 0 2 340.339 0.894 50 10 ECCALN Cc1cc(=O)n2[nH]c(N)c(N=Nc3ccc(S(N)(=O)=O)cc3)c2n1 ZINC000334159068 437297956 /nfs/dbraw/zinc/29/79/56/437297956.db2.gz XLKHQWRUASSMFH-UHFFFAOYSA-N 0 2 347.360 0.976 50 10 ECCALN