smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(Cl)c(S(=O)(=O)Nc2cc(C(=O)[O-])cc([N+](=O)[O-])c2)c1Cl ZINC000485205916 997580853 /nfs/dbraw/zinc/58/08/53/997580853.db2.gz DNAAEKZBEPKPRR-UHFFFAOYSA-N -1 2 405.215 3.709 20 5 HHBDLM Cc1nc(-c2ccccc2)sc1NS(=O)(=O)c1ccc([N+](=O)[O-])c(C(=O)[O-])c1 ZINC000541307360 1012013214 /nfs/dbraw/zinc/01/32/14/1012013214.db2.gz YRJYGTFJKVBYLZ-UHFFFAOYSA-N -1 2 419.440 3.526 20 5 HHBDLM Cc1cc(S(=O)(=O)Nc2cc(C(=O)[O-])cc(C(F)(F)F)c2)c(F)cc1[N+](=O)[O-] ZINC000590598384 1073933652 /nfs/dbraw/zinc/93/36/52/1073933652.db2.gz ZBOQMGZMBYVSAR-UHFFFAOYSA-N -1 2 422.312 3.560 20 5 HHBDLM O=C([O-])c1cc(NS(=O)(=O)c2ccc(Cl)c(F)c2Cl)cc([N+](=O)[O-])c1 ZINC000473442196 994291467 /nfs/dbraw/zinc/29/14/67/994291467.db2.gz ICZAIBMXFZWXQR-UHFFFAOYSA-N -1 2 409.178 3.540 20 5 HHBDLM Cc1cc(C)c(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2C(F)(F)F)c(C(=O)[O-])c1 ZINC000548197901 1010559626 /nfs/dbraw/zinc/55/96/26/1010559626.db2.gz YLJAHTZNTVSCIN-UHFFFAOYSA-N -1 2 418.349 3.729 20 5 HHBDLM CCCOc1ccc(Cl)cc1NS(=O)(=O)c1ccc([N+](=O)[O-])c(C(=O)[O-])c1 ZINC000471135862 989246846 /nfs/dbraw/zinc/24/68/46/989246846.db2.gz FYORXWBYCHDALC-UHFFFAOYSA-N -1 2 414.823 3.536 20 5 HHBDLM O=C([O-])c1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1C(F)(F)F ZINC000484929150 997304279 /nfs/dbraw/zinc/30/42/79/997304279.db2.gz WOLGXSZOQKRKHS-UHFFFAOYSA-N -1 2 424.740 3.766 20 5 HHBDLM Cc1ccc(Cl)c(C(=O)[O-])c1NS(=O)(=O)c1ccc([N+](=O)[O-])c2cccnc21 ZINC000463799785 986791695 /nfs/dbraw/zinc/79/16/95/986791695.db2.gz OUIWAHWQHFMCKR-UHFFFAOYSA-N -1 2 421.818 3.604 20 5 HHBDLM O=C([O-])c1cc(NS(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)cc([N+](=O)[O-])c1 ZINC000484537597 996869594 /nfs/dbraw/zinc/86/95/94/996869594.db2.gz IKVJTTFABBEXLA-UHFFFAOYSA-N -1 2 424.740 3.766 20 5 HHBDLM Cc1cc([N+](=O)[O-])c(S(=O)(=O)Nc2ccc(C(=O)[O-])c(C(F)(F)F)c2)cc1C ZINC000484940665 997316324 /nfs/dbraw/zinc/31/63/24/997316324.db2.gz PCPVKKMPADBHLN-UHFFFAOYSA-N -1 2 418.349 3.729 20 5 HHBDLM Cc1cc(NS(=O)(=O)c2cc([N+](=O)[O-])c([O-])cc2C)nn1-c1cccc(Cl)c1 ZINC000539597865 1007918300 /nfs/dbraw/zinc/91/83/00/1007918300.db2.gz VCBNNQSMKIZZON-UHFFFAOYSA-N -1 2 422.850 3.557 20 5 HHBDLM C[C@@H](Sc1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1)C(=O)[O-] ZINC000504679858 1000322946 /nfs/dbraw/zinc/32/29/46/1000322946.db2.gz GGBIFDVZFJIGLA-SECBINFHSA-N -1 2 416.864 3.614 20 5 HHBDLM Cc1oc(C(=O)[O-])cc1S(=O)(=O)Nc1cc([N+](=O)[O-])ccc1Nc1ccccc1 ZINC000467766021 993008909 /nfs/dbraw/zinc/00/89/09/993008909.db2.gz CVXZHLGDOKLGQT-UHFFFAOYSA-N -1 2 417.399 3.739 20 5 HHBDLM Cc1c([N+](=O)[O-])cc(C(=O)[O-])cc1S(=O)(=O)Nc1cnc(-c2ccccc2)s1 ZINC000535067454 1007088342 /nfs/dbraw/zinc/08/83/42/1007088342.db2.gz IUFWRHNENMQPQM-UHFFFAOYSA-N -1 2 419.440 3.526 20 5 HHBDLM Cc1cc(S(=O)(=O)Nc2ccc(C(=O)[O-])c(C(F)(F)F)c2)c(F)cc1[N+](=O)[O-] ZINC000590598139 1073933080 /nfs/dbraw/zinc/93/30/80/1073933080.db2.gz OJCLFALDWFWXST-UHFFFAOYSA-N -1 2 422.312 3.560 20 5 HHBDLM CCN1Cc2c(nc3ccccc3c2C(=O)[O-])/C(=C\c2ccc(O)c([N+](=O)[O-])c2)C1 ZINC000436797744 981566957 /nfs/dbraw/zinc/56/69/57/981566957.db2.gz PDPDWGNWDWJREU-ZROIWOOFSA-N -1 2 405.410 3.923 20 5 HHBDLM Cc1ccc(-c2ncccc2NS(=O)(=O)c2cc(C(=O)[O-])cc([N+](=O)[O-])c2)s1 ZINC000437650744 982268891 /nfs/dbraw/zinc/26/88/91/982268891.db2.gz BXNXIUGHDBWETK-UHFFFAOYSA-N -1 2 419.440 3.526 20 5 HHBDLM CCCCn1ncc(NS(=O)(=O)c2cc(C(=O)[O-])cc([N+](=O)[O-])c2C)c1C(C)C ZINC000480229921 999751246 /nfs/dbraw/zinc/75/12/46/999751246.db2.gz QBNPJASVQQIGJS-UHFFFAOYSA-N -1 2 424.479 3.522 20 5 HHBDLM Cc1ccc(Cl)c(C(=O)[O-])c1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1Cl ZINC000475746813 996344812 /nfs/dbraw/zinc/34/48/12/996344812.db2.gz JQQGTRMMVWAGEV-UHFFFAOYSA-N -1 2 405.215 3.709 20 5 HHBDLM Cc1ccc(F)c(C(=O)[O-])c1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000548534571 1010658457 /nfs/dbraw/zinc/65/84/57/1010658457.db2.gz WSCCAEZAADDNII-UHFFFAOYSA-N -1 2 422.312 3.560 20 5 HHBDLM CCc1c(NS(=O)(=O)c2cc(C(=O)[O-])cc([N+](=O)[O-])c2C)cnn1C(CC)CC ZINC000480199913 999743002 /nfs/dbraw/zinc/74/30/02/999743002.db2.gz ROVLWSVMUVYNEA-UHFFFAOYSA-N -1 2 424.479 3.522 20 5 HHBDLM Cc1cccc([N+](=O)[O-])c1S(=O)(=O)Nc1ccc(-n2cccc2C(=O)[O-])c(C)c1 ZINC000110135668 969628215 /nfs/dbraw/zinc/62/82/15/969628215.db2.gz VNLPMRFSTBSKCA-UHFFFAOYSA-N -1 2 415.427 3.501 20 5 HHBDLM CC[C@H](Cc1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1)C(=O)[O-] ZINC000463780564 986770614 /nfs/dbraw/zinc/77/06/14/986770614.db2.gz FTABQYGKWSHPKE-GFCCVEGCSA-N -1 2 412.851 3.702 20 5 HHBDLM C[C@@H](CC(=O)[O-])c1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])c3cccnc32)cc1 ZINC000463785756 986776256 /nfs/dbraw/zinc/77/62/56/986776256.db2.gz BBMDDNSVMGGCCC-LBPRGKRZSA-N -1 2 415.427 3.522 20 5 HHBDLM CC(C)Oc1c(Cl)cccc1NS(=O)(=O)c1ccc([N+](=O)[O-])c(C(=O)[O-])c1 ZINC000471114806 989218686 /nfs/dbraw/zinc/21/86/86/989218686.db2.gz GECHUVGYOXTMBA-UHFFFAOYSA-N -1 2 414.823 3.534 20 5 HHBDLM O=C([O-])c1cc(NS(=O)(=O)c2csc3ccc(Cl)cc32)cc([N+](=O)[O-])c1 ZINC000485210199 997584514 /nfs/dbraw/zinc/58/45/14/997584514.db2.gz QFPHAPIDSWULFG-UHFFFAOYSA-N -1 2 412.832 3.962 20 5 HHBDLM CC[C@@H](Cc1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1)C(=O)[O-] ZINC000463780565 986771002 /nfs/dbraw/zinc/77/10/02/986771002.db2.gz FTABQYGKWSHPKE-LBPRGKRZSA-N -1 2 412.851 3.702 20 5 HHBDLM O=C([O-])c1cc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2C(F)(F)F)ccc1Cl ZINC000484565113 996898117 /nfs/dbraw/zinc/89/81/17/996898117.db2.gz QVDFYUVSUZNIJS-UHFFFAOYSA-N -1 2 424.740 3.766 20 5 HHBDLM O=C([O-])c1cc(NS(=O)(=O)c2c(Cl)cc(F)cc2Cl)cc([N+](=O)[O-])c1 ZINC000435502313 980906021 /nfs/dbraw/zinc/90/60/21/980906021.db2.gz UOYHLDDBCFVMLX-UHFFFAOYSA-N -1 2 409.178 3.540 20 5 HHBDLM C[C@H](CC(=O)[O-])c1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])c3cccnc32)cc1 ZINC000463785755 986776357 /nfs/dbraw/zinc/77/63/57/986776357.db2.gz BBMDDNSVMGGCCC-GFCCVEGCSA-N -1 2 415.427 3.522 20 5 HHBDLM Cc1cc(NS(=O)(=O)c2cc([N+](=O)[O-])c([O-])cc2C)nn1-c1ccccc1Cl ZINC000539596641 1007917728 /nfs/dbraw/zinc/91/77/28/1007917728.db2.gz DDRSITQGHNVRET-UHFFFAOYSA-N -1 2 422.850 3.557 20 5 HHBDLM Cc1ccc(Cl)c(S(=O)(=O)Nc2cccc([N+](=O)[O-])c2C(=O)[O-])c1Cl ZINC000548218430 1010563621 /nfs/dbraw/zinc/56/36/21/1010563621.db2.gz XOTJLPUZWQIZNT-UHFFFAOYSA-N -1 2 405.215 3.709 20 5 HHBDLM CC(C)Oc1c(Cl)cccc1NS(=O)(=O)c1cc(C(=O)[O-])cc([N+](=O)[O-])c1 ZINC000432209858 978715175 /nfs/dbraw/zinc/71/51/75/978715175.db2.gz GXAIEWOTJBSWTP-UHFFFAOYSA-N -1 2 414.823 3.534 20 5 HHBDLM O=C([O-])c1cc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2Cl)cc(C(F)(F)F)c1 ZINC000520037805 1009195779 /nfs/dbraw/zinc/19/57/79/1009195779.db2.gz CJIQWDWMWYFTGP-UHFFFAOYSA-N -1 2 424.740 3.766 20 5 HHBDLM O=C([O-])c1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2C(F)(F)F)cc1Cl ZINC000484532663 996864747 /nfs/dbraw/zinc/86/47/47/996864747.db2.gz PWFHWIGTNHCCES-UHFFFAOYSA-N -1 2 424.740 3.766 20 5 HHBDLM CCN1Cc2c(nc3ccccc3c2C(=O)[O-])/C(=C\c2ccc([N+](=O)[O-])c(O)c2)C1 ZINC000498285648 1001755731 /nfs/dbraw/zinc/75/57/31/1001755731.db2.gz FDPSMIHWDGKCAW-ZROIWOOFSA-N -1 2 405.410 3.923 20 5 HHBDLM O=C([O-])c1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1c(Cl)cccc1C(F)(F)F ZINC000547870873 1010457970 /nfs/dbraw/zinc/45/79/70/1010457970.db2.gz VMKFCXDDRSWSFH-UHFFFAOYSA-N -1 2 424.740 3.766 20 5 HHBDLM Cc1cc(-c2ncccc2NS(=O)(=O)c2cc(C(=O)[O-])cc([N+](=O)[O-])c2)cs1 ZINC000437678826 982292598 /nfs/dbraw/zinc/29/25/98/982292598.db2.gz YOCOJWHYAXMPQM-UHFFFAOYSA-N -1 2 419.440 3.526 20 5 HHBDLM Cc1ccc(-c2ncccc2NS(=O)(=O)c2ccc([N+](=O)[O-])c(C(=O)[O-])c2)s1 ZINC000437683303 982295447 /nfs/dbraw/zinc/29/54/47/982295447.db2.gz AUKZLCRGDWDXNR-UHFFFAOYSA-N -1 2 419.440 3.526 20 5 HHBDLM O=C([O-])c1cc(NS(=O)(=O)c2c(Cl)ccc3ccccc32)cc([N+](=O)[O-])c1 ZINC000485208091 997582610 /nfs/dbraw/zinc/58/26/10/997582610.db2.gz MZWCRJFDKQGUHJ-UHFFFAOYSA-N -1 2 406.803 3.900 20 5 HHBDLM Cc1cc(-c2ncccc2NS(=O)(=O)c2ccc([N+](=O)[O-])c(C(=O)[O-])c2)cs1 ZINC000437658645 982276022 /nfs/dbraw/zinc/27/60/22/982276022.db2.gz OECZPJCJLVBXDR-UHFFFAOYSA-N -1 2 419.440 3.526 20 5 HHBDLM CCc1ccc(C(=O)[O-])cc1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000548590358 1010674367 /nfs/dbraw/zinc/67/43/67/1010674367.db2.gz KWBDQOVLUREQHG-UHFFFAOYSA-N -1 2 418.349 3.675 20 5 HHBDLM COc1cc(/C=C2\CN(C)Cc3c2nc2ccccc2c3C(=O)[O-])cc([N+](=O)[O-])c1O ZINC000013344893 962388357 /nfs/dbraw/zinc/38/83/57/962388357.db2.gz YYQGXHUMQCXEOU-NTUHNPAUSA-N -1 2 421.409 3.541 20 5 HHBDLM O=C([O-])c1cc(NS(=O)(=O)c2c(Cl)cccc2C(F)(F)F)cc([N+](=O)[O-])c1 ZINC000484546683 996880045 /nfs/dbraw/zinc/88/00/45/996880045.db2.gz YDLFRPYIRWWRTF-UHFFFAOYSA-N -1 2 424.740 3.766 20 5 HHBDLM O=C([O-])c1cc(NS(=O)(=O)c2cc(Cl)ccc2C(F)(F)F)cc([N+](=O)[O-])c1 ZINC000504594202 1000285441 /nfs/dbraw/zinc/28/54/41/1000285441.db2.gz VXHAMXVOWGYAFA-UHFFFAOYSA-N -1 2 424.740 3.766 20 5 HHBDLM Cc1c([N+](=O)[O-])cc(C(=O)[O-])cc1S(=O)(=O)Nc1ccc(Cl)c2cccnc12 ZINC000531775557 1006415970 /nfs/dbraw/zinc/41/59/70/1006415970.db2.gz VZKBAZXJUIRCMC-UHFFFAOYSA-N -1 2 421.818 3.604 20 5 HHBDLM O=C([O-])c1c(NS(=O)(=O)c2c(Cl)cccc2C(F)(F)F)cccc1[N+](=O)[O-] ZINC000548555616 1010663493 /nfs/dbraw/zinc/66/34/93/1010663493.db2.gz XUTAMOJXOPXNGG-UHFFFAOYSA-N -1 2 424.740 3.766 20 5 HHBDLM CC(C)c1cccc(C(=O)[O-])c1NS(=O)(=O)c1ccc([N+](=O)[O-])c2cccnc21 ZINC000463524944 986501791 /nfs/dbraw/zinc/50/17/91/986501791.db2.gz GPMNYFAHYYNIPF-UHFFFAOYSA-N -1 2 415.427 3.765 20 5 HHBDLM O=C([O-])c1c(Cl)cccc1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000548193308 1010558624 /nfs/dbraw/zinc/55/86/24/1010558624.db2.gz BHYPEAIKDRAWBR-UHFFFAOYSA-N -1 2 424.740 3.766 20 5 HHBDLM C[C@H](Sc1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1)C(=O)[O-] ZINC000504679859 1000323031 /nfs/dbraw/zinc/32/30/31/1000323031.db2.gz GGBIFDVZFJIGLA-VIFPVBQESA-N -1 2 416.864 3.614 20 5 HHBDLM Cc1cc([N+](=O)[O-])cc(S(=O)(=O)Nc2cc(Cl)c(Cl)c(C(=O)[O-])c2)c1F ZINC000760362604 1072279764 /nfs/dbraw/zinc/27/97/64/1072279764.db2.gz RDBUJFQKHIMXOU-UHFFFAOYSA-N -1 2 423.205 3.848 20 5 HHBDLM