smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1[nH]nc(C(=O)N2CCN(S(=O)(=O)N3CCOCC3)CC2)c1[N+](=O)[O-] ZINC000064336797 1074676808 /nfs/dbraw/zinc/67/68/08/1074676808.db2.gz QZBPFRRPVDUMMY-UHFFFAOYSA-N 0 1 388.406 -1.039 20 5 GABDMN NCC(=O)NCC(=O)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 ZINC000262218075 1074620182 /nfs/dbraw/zinc/62/01/82/1074620182.db2.gz MDCAKSVASFGRRC-UHFFFAOYSA-N 0 1 385.402 -1.497 20 5 GABDMN NCC(=O)NCC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000262283814 1074621879 /nfs/dbraw/zinc/62/18/79/1074621879.db2.gz ZBRYFTBNAQQONQ-UHFFFAOYSA-N 0 1 385.402 -1.497 20 5 GABDMN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C(=O)CNC(=O)CN)CC1 ZINC000262326561 1073560599 /nfs/dbraw/zinc/56/05/99/1073560599.db2.gz ACFSVNAPKYLVNZ-UHFFFAOYSA-N 0 1 399.429 -1.189 20 5 GABDMN CCc1[nH]nc(C(=O)N2CCn3c(nn(CC(=O)N(C)C)c3=O)C2)c1[N+](=O)[O-] ZINC000276508246 1073566420 /nfs/dbraw/zinc/56/64/20/1073566420.db2.gz QQUPQGVOLKBKAL-UHFFFAOYSA-N 0 1 392.376 -1.017 20 5 GABDMN Cc1[nH]nc(C(=O)N2CCN(C(=O)C(=O)N3CCOCC3)CC2)c1[N+](=O)[O-] ZINC000299547394 1075617951 /nfs/dbraw/zinc/61/79/51/1075617951.db2.gz PWHXOIWNJHUBBM-UHFFFAOYSA-N 0 1 380.361 -1.230 20 5 GABDMN O=C(NCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)N1CCNCC1 ZINC000419145636 1073971051 /nfs/dbraw/zinc/97/10/51/1073971051.db2.gz HQWZUDPECVUVQV-UHFFFAOYSA-N 0 1 385.402 -1.579 20 5 GABDMN C[C@@H]1CNCCN1C(=O)C(=O)NCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000419150627 1073969995 /nfs/dbraw/zinc/96/99/95/1073969995.db2.gz MQGQEGNIUKNAGD-LLVKDONJSA-N 0 1 399.429 -1.190 20 5 GABDMN C[C@H]1CNCCN1C(=O)C(=O)NCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000419150629 1073969899 /nfs/dbraw/zinc/96/98/99/1073969899.db2.gz MQGQEGNIUKNAGD-NSHDSACASA-N 0 1 399.429 -1.190 20 5 GABDMN C[C@@H]1CN(C(=O)C(=O)NCCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CCN1 ZINC000419158095 1073971200 /nfs/dbraw/zinc/97/12/00/1073971200.db2.gz XLQQLQLTKQVMFW-LLVKDONJSA-N 0 1 399.429 -1.190 20 5 GABDMN C[C@H]1CN(C(=O)C(=O)NCCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CCN1 ZINC000419158096 1073971273 /nfs/dbraw/zinc/97/12/73/1073971273.db2.gz XLQQLQLTKQVMFW-NSHDSACASA-N 0 1 399.429 -1.190 20 5 GABDMN C[C@@H]1CNCCN1C(=O)C(=O)NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000419166191 1073971738 /nfs/dbraw/zinc/97/17/38/1073971738.db2.gz HDKBSIDDMZCCIF-LLVKDONJSA-N 0 1 399.429 -1.190 20 5 GABDMN C[C@H]1CNCCN1C(=O)C(=O)NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000419166192 1073971776 /nfs/dbraw/zinc/97/17/76/1073971776.db2.gz HDKBSIDDMZCCIF-NSHDSACASA-N 0 1 399.429 -1.190 20 5 GABDMN C[C@@H]1CN(C(=O)C(=O)NCCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)CCN1 ZINC000419166216 1073971909 /nfs/dbraw/zinc/97/19/09/1073971909.db2.gz HHVKFLTXKDGFOS-LLVKDONJSA-N 0 1 399.429 -1.190 20 5 GABDMN C[C@H]1CN(C(=O)C(=O)NCCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)CCN1 ZINC000419166217 1073971974 /nfs/dbraw/zinc/97/19/74/1073971974.db2.gz HHVKFLTXKDGFOS-NSHDSACASA-N 0 1 399.429 -1.190 20 5 GABDMN O=C(NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1)C(=O)N1CCNCC1 ZINC000419173202 1073973169 /nfs/dbraw/zinc/97/31/69/1073973169.db2.gz SGWJAGRQLUGASE-UHFFFAOYSA-N 0 1 385.402 -1.579 20 5 GABDMN C[C@@H]1CN(C(=O)C(=O)NCCNS(=O)(=O)c2ccccc2[N+](=O)[O-])CCN1 ZINC000419358423 1073992727 /nfs/dbraw/zinc/99/27/27/1073992727.db2.gz UYBSDKJQBHDPJZ-LLVKDONJSA-N 0 1 399.429 -1.190 20 5 GABDMN C[C@H]1CN(C(=O)C(=O)NCCNS(=O)(=O)c2ccccc2[N+](=O)[O-])CCN1 ZINC000419358425 1073992652 /nfs/dbraw/zinc/99/26/52/1073992652.db2.gz UYBSDKJQBHDPJZ-NSHDSACASA-N 0 1 399.429 -1.190 20 5 GABDMN O=C(NCCNS(=O)(=O)c1ccccc1[N+](=O)[O-])C(=O)N1CCNCC1 ZINC000419361174 1073992740 /nfs/dbraw/zinc/99/27/40/1073992740.db2.gz XLBYMQKNHLINDH-UHFFFAOYSA-N 0 1 385.402 -1.579 20 5 GABDMN C[C@@H]1CNCCN1C(=O)C(=O)NCCNS(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000419361221 1073992761 /nfs/dbraw/zinc/99/27/61/1073992761.db2.gz XOAKPQRKXKJDOS-LLVKDONJSA-N 0 1 399.429 -1.190 20 5 GABDMN C[C@H]1CNCCN1C(=O)C(=O)NCCNS(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000419361227 1073992616 /nfs/dbraw/zinc/99/26/16/1073992616.db2.gz XOAKPQRKXKJDOS-NSHDSACASA-N 0 1 399.429 -1.190 20 5 GABDMN Cc1[nH]nc(C(=O)N2CCn3c(nn(CC(=O)N(C)C)c3=O)C2)c1[N+](=O)[O-] ZINC000469891757 1075686607 /nfs/dbraw/zinc/68/66/07/1075686607.db2.gz TZLMFNYIAOTTFA-UHFFFAOYSA-N 0 1 378.349 -1.271 20 5 GABDMN NCC(=O)NCC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000470471969 1074657138 /nfs/dbraw/zinc/65/71/38/1074657138.db2.gz BVIOQZBNXKFUTC-UHFFFAOYSA-N 0 1 385.402 -1.497 20 5 GABDMN O=C(CNC(=O)C(=O)NCCOc1ccc([N+](=O)[O-])cc1)N1CCNCC1 ZINC000516750713 1074103402 /nfs/dbraw/zinc/10/34/02/1074103402.db2.gz HKYWMPCLTIZHCH-UHFFFAOYSA-N 0 1 379.373 -1.362 20 5 GABDMN O=c1ccc([N+](=O)[O-])cn1CCN[C@H]1CS(=O)(=O)C[C@@H]1N1CCOCC1 ZINC000534912713 1074588063 /nfs/dbraw/zinc/58/80/63/1074588063.db2.gz KIELCWBSDZHGGL-KBPBESRZSA-N 0 1 386.430 -1.156 20 5 GABDMN O=c1ccc([N+](=O)[O-])cn1CCN[C@@H]1CS(=O)(=O)C[C@@H]1N1CCOCC1 ZINC000534912714 1074588324 /nfs/dbraw/zinc/58/83/24/1074588324.db2.gz KIELCWBSDZHGGL-KGLIPLIRSA-N 0 1 386.430 -1.156 20 5 GABDMN O=c1ccc([N+](=O)[O-])cn1CCN[C@H]1CS(=O)(=O)C[C@H]1N1CCOCC1 ZINC000534912715 1074588310 /nfs/dbraw/zinc/58/83/10/1074588310.db2.gz KIELCWBSDZHGGL-UONOGXRCSA-N 0 1 386.430 -1.156 20 5 GABDMN O=c1ccc([N+](=O)[O-])cn1CCN[C@@H]1CS(=O)(=O)C[C@H]1N1CCOCC1 ZINC000534912716 1074588047 /nfs/dbraw/zinc/58/80/47/1074588047.db2.gz KIELCWBSDZHGGL-ZIAGYGMSSA-N 0 1 386.430 -1.156 20 5 GABDMN O=C(CN1C(=O)COc2ccc([N+](=O)[O-])cc21)NCC(=O)N1CCNCC1 ZINC000559142396 1075701784 /nfs/dbraw/zinc/70/17/84/1075701784.db2.gz IENADZMXOYCMRS-UHFFFAOYSA-N 0 1 377.357 -1.132 20 5 GABDMN CN(CC(=O)NCC(=O)N1CCNCC1)S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000570793207 1075747401 /nfs/dbraw/zinc/74/74/01/1075747401.db2.gz ZARJSFBMERMGPA-UHFFFAOYSA-N 0 1 399.429 -1.237 20 5 GABDMN Cc1c(C(=O)NCC(=O)N2CCNCC2)cc(S(N)(=O)=O)cc1[N+](=O)[O-] ZINC000574916922 1074539508 /nfs/dbraw/zinc/53/95/08/1074539508.db2.gz LOIQNGMVXZWJGA-UHFFFAOYSA-N 0 1 385.402 -1.288 20 5 GABDMN O=C(CNS(=O)(=O)c1ccccc1[N+](=O)[O-])NCC(=O)N1CCNCC1 ZINC000575988486 1075756038 /nfs/dbraw/zinc/75/60/38/1075756038.db2.gz MZGKGBAYYHIZQC-UHFFFAOYSA-N 0 1 385.402 -1.579 20 5 GABDMN O=C(CNC(=O)C(=O)N1CC(Oc2ccc([N+](=O)[O-])cc2)C1)N1CCNCC1 ZINC000577714258 1075762772 /nfs/dbraw/zinc/76/27/72/1075762772.db2.gz FOSMCNAGWJQJEB-UHFFFAOYSA-N 0 1 391.384 -1.268 20 5 GABDMN O=C(CNC(=O)NCc1ccc([N+](=O)[O-])cc1)NCC(=O)N1CCNCC1 ZINC000579952897 1073754770 /nfs/dbraw/zinc/75/47/70/1073754770.db2.gz UKRKUQNYGMKHQZ-UHFFFAOYSA-N 0 1 378.389 -1.058 20 5 GABDMN CS(=O)(=O)c1ccc(N2CCN(C(=O)CNC(=O)CN)CC2)c([N+](=O)[O-])c1 ZINC000582352271 1073592657 /nfs/dbraw/zinc/59/26/57/1073592657.db2.gz UBGZNBMPJZSAQH-UHFFFAOYSA-N 0 1 399.429 -1.278 20 5 GABDMN O=C(CCNS(=O)(=O)c1cccc([N+](=O)[O-])c1)NCC(=O)N1CCNCC1 ZINC000583871038 1073632076 /nfs/dbraw/zinc/63/20/76/1073632076.db2.gz GUMRMIJNZQUXIJ-UHFFFAOYSA-N 0 1 399.429 -1.189 20 5 GABDMN CN(C)S(=O)(=O)N1CCCN(C[C@@H](O)Cn2cc([N+](=O)[O-])cn2)CC1 ZINC000584809081 530092071 /nfs/dbraw/zinc/09/20/71/530092071.db2.gz CJLRZCMLDAZRNV-CYBMUJFWSA-N 0 1 376.439 -1.034 20 5 GABDMN CN(C)S(=O)(=O)N1CCCN(C[C@H](O)Cn2cc([N+](=O)[O-])cn2)CC1 ZINC000584809088 530091819 /nfs/dbraw/zinc/09/18/19/530091819.db2.gz CJLRZCMLDAZRNV-ZDUSSCGKSA-N 0 1 376.439 -1.034 20 5 GABDMN O=C(CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)NCC(=O)N1CCNCC1 ZINC000592463974 1074532177 /nfs/dbraw/zinc/53/21/77/1074532177.db2.gz KUCHHHPNSAXNPA-UHFFFAOYSA-N 0 1 399.429 -1.189 20 5 GABDMN CN(CC(=O)N1CCNCC1)C(=O)CNS(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000592464505 1074528197 /nfs/dbraw/zinc/52/81/97/1074528197.db2.gz SWPJTMQDJIEADN-UHFFFAOYSA-N 0 1 399.429 -1.237 20 5 GABDMN CS(=O)(=O)N1CCN(CCNS(=O)(=O)c2ncccc2[N+](=O)[O-])CC1 ZINC000594750489 530139966 /nfs/dbraw/zinc/13/99/66/530139966.db2.gz JFBNKCSOAXFDRW-UHFFFAOYSA-N 0 1 393.447 -1.155 20 5 GABDMN CS(=O)(=O)c1ccc(N2CCN(C(=O)C3(O)CNC3)CC2)c([N+](=O)[O-])c1 ZINC000595922937 1074546660 /nfs/dbraw/zinc/54/66/60/1074546660.db2.gz MPXKTYCCZKJFKP-UHFFFAOYSA-N 0 1 384.414 -1.019 20 5 GABDMN Cn1cc([N+](=O)[O-])c(S(=O)(=O)N2CCN(C(=O)N3CCNCC3)CC2)n1 ZINC000599107814 1074572387 /nfs/dbraw/zinc/57/23/87/1074572387.db2.gz VVKRRBCXIWDWME-UHFFFAOYSA-N 0 1 387.422 -1.340 20 5 GABDMN Cn1cc([N+](=O)[O-])c(S(=O)(=O)NCCN2CCN(S(C)(=O)=O)CC2)n1 ZINC000599219178 530073501 /nfs/dbraw/zinc/07/35/01/530073501.db2.gz VFZNQGFNSCUETJ-UHFFFAOYSA-N 0 1 396.451 -1.816 20 5 GABDMN Cn1cc([N+](=O)[O-])c(S(=O)(=O)NCCS(=O)(=O)N2CCSCC2)n1 ZINC000599228609 530073439 /nfs/dbraw/zinc/07/34/39/530073439.db2.gz IQQCOXFEMFWGPQ-UHFFFAOYSA-N 0 1 399.476 -1.015 20 5 GABDMN Cn1cc([N+](=O)[O-])c(S(=O)(=O)NCCNS(=O)(=O)c2cccnc2)n1 ZINC000599265607 530073458 /nfs/dbraw/zinc/07/34/58/530073458.db2.gz GNBSQPLYRLASHK-UHFFFAOYSA-N 0 1 390.403 -1.020 20 5 GABDMN CN(C)S(=O)(=O)N1CCC[C@@H](NS(=O)(=O)c2nn(C)cc2[N+](=O)[O-])C1 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