smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])c1cc(O)ccc1NS(=O)(=O)CCCN1C(=O)c2ccccc2C1=O ZINC000703952404 1075181121 /nfs/dbraw/zinc/18/11/21/1075181121.db2.gz XRQYMCBFKPSDTO-UHFFFAOYSA-N -1 0 404.400 1.518 20 10 HDCDRM CN(C)c1ccc(CN(C[C@@H]2CCCO2)C(=O)c2cccc(-n3[n-]nnc3=N)c2)cc1 ZINC001626107190 1074807576 /nfs/dbraw/zinc/80/75/76/1074807576.db2.gz UXCACELRXVDIDC-FQEVSTJZSA-N -1 0 421.505 1.962 20 10 HDCDRM CN(C)c1ccc(CN(C[C@@H]2CCCO2)C(=O)Cn2[n-]cc3c(=O)ncnc2-3)cc1 ZINC000730541805 1076586717 /nfs/dbraw/zinc/58/67/17/1076586717.db2.gz YAETUMMWLOKRER-KRWDZBQOSA-N -1 0 410.478 1.345 20 10 HDCDRM CCS(=O)(=O)Nc1ccc([N-]S(=O)(=O)c2ccc(C(=O)OC)o2)cc1OC ZINC000730765624 1076648010 /nfs/dbraw/zinc/64/80/10/1076648010.db2.gz DDXKRXMKILRGBP-UHFFFAOYSA-N -1 0 418.449 1.637 20 10 HDCDRM COC(=O)c1ccc(S(=O)(=O)[N-]c2ccc(NS(C)(=O)=O)cc2)c(OC)c1 ZINC000785482672 1075329323 /nfs/dbraw/zinc/32/93/23/1075329323.db2.gz WEWHHCMMERTIST-UHFFFAOYSA-N -1 0 414.461 1.654 20 10 HDCDRM CNC(=O)c1cc(S(=O)(=O)[N-]c2nc(-c3c[nH]c(C(=O)OC)c3)cs2)cn1C ZINC000727247867 1076088965 /nfs/dbraw/zinc/08/89/65/1076088965.db2.gz QUKSSAWFPVBCLL-UHFFFAOYSA-N -1 0 423.476 1.424 20 10 HDCDRM Cn1nccc1S(=O)(=O)[N-]c1nc(-c2ccc(NS(C)(=O)=O)cc2)cs1 ZINC000727244981 1076089117 /nfs/dbraw/zinc/08/91/17/1076089117.db2.gz QEIABDOATWZZKW-UHFFFAOYSA-N -1 0 413.506 1.716 20 10 HDCDRM Cn1cnc(S(=O)(=O)[N-]c2nc(-c3cccc(-n4cnnn4)c3)cs2)c1Cl ZINC000727251554 1076087009 /nfs/dbraw/zinc/08/70/09/1076087009.db2.gz XDVLCEDDOCHUGQ-UHFFFAOYSA-N -1 0 422.883 1.974 20 10 HDCDRM O=C(Cn1[n-]cc2c(=O)ncnc1-2)NC1CCN(c2ccc(OC(F)F)cc2)CC1 ZINC000730542733 1076596067 /nfs/dbraw/zinc/59/60/67/1076596067.db2.gz ZYRBEHRWDATEBQ-UHFFFAOYSA-N -1 0 418.404 1.458 20 10 HDCDRM CC(=O)c1cc(O)ccc1[N-]S(=O)(=O)c1ccc(NS(C)(=O)=O)cc1F ZINC000766047697 1074013483 /nfs/dbraw/zinc/01/34/83/1074013483.db2.gz QTQBFMIBPVBHGA-UHFFFAOYSA-N -1 0 402.425 1.906 20 10 HDCDRM CC(=O)c1cc(O)ccc1[N-]S(=O)(=O)c1ccc(C(=O)N2CCOCC2)cc1 ZINC000766050063 1074056518 /nfs/dbraw/zinc/05/65/18/1074056518.db2.gz FYCRDWYOKTVTEO-UHFFFAOYSA-N -1 0 404.444 1.868 20 10 HDCDRM CNS(=O)(=O)c1cccc(S(=O)(=O)[N-]c2nc(-c3ccccn3)cs2)c1 ZINC000727246568 1076088991 /nfs/dbraw/zinc/08/89/91/1076088991.db2.gz MOVDQXXGMSSRDE-UHFFFAOYSA-N -1 0 410.502 1.914 20 10 HDCDRM CC(=O)Nc1nc(C)c(S(=O)(=O)[N-]c2ccc(NS(C)(=O)=O)cc2)s1 ZINC000727354037 1076097929 /nfs/dbraw/zinc/09/79/29/1076097929.db2.gz YDPRUTAKKYAJII-UHFFFAOYSA-N -1 0 404.495 1.582 20 10 HDCDRM Cc1cc(C(=O)COC(=O)Cn2[n-]cc3c(=O)ncnc2-3)c(C)n1-c1ccccc1 ZINC000730657257 1076625110 /nfs/dbraw/zinc/62/51/10/1076625110.db2.gz MKZTXDZUSHWMRN-UHFFFAOYSA-N -1 0 405.414 1.905 20 10 HDCDRM COC(=O)c1ccc(S(=O)(=O)[N-]c2ccc(NS(C)(=O)=O)c(Cl)c2)o1 ZINC000730766111 1076648119 /nfs/dbraw/zinc/64/81/19/1076648119.db2.gz WJFLJNHAWWPVQF-UHFFFAOYSA-N -1 0 408.841 1.892 20 10 HDCDRM CCS(=O)(=O)Nc1ccc([N-]S(=O)(=O)c2sc(NC(C)=O)nc2C)cc1 ZINC000727356598 1076098306 /nfs/dbraw/zinc/09/83/06/1076098306.db2.gz HXTWIJSMBQHJDF-UHFFFAOYSA-N -1 0 418.522 1.972 20 10 HDCDRM CN(C)c1ccc(Cn2nccc2[N-]S(=O)(=O)c2ccc(-n3cnnn3)cc2)cc1 ZINC000727359278 1076098280 /nfs/dbraw/zinc/09/82/80/1076098280.db2.gz OTPVCGHAWIJRRL-UHFFFAOYSA-N -1 0 424.490 1.774 20 10 HDCDRM CCn1cc(S(=O)(=O)[N-]c2nc(-c3cccc(-n4cnnn4)c3)cs2)cn1 ZINC000727251193 1076087025 /nfs/dbraw/zinc/08/70/25/1076087025.db2.gz OKSBXXTYIBNKSE-UHFFFAOYSA-N -1 0 402.465 1.803 20 10 HDCDRM CN(C)c1ccc(Cn2nccc2[N-]S(=O)(=O)c2cccc(-n3cnnn3)c2)cc1 ZINC000727359591 1076098155 /nfs/dbraw/zinc/09/81/55/1076098155.db2.gz UVPAUJUVNDWPIN-UHFFFAOYSA-N -1 0 424.490 1.774 20 10 HDCDRM CCS(=O)(=O)Nc1ccc([N-]S(=O)(=O)c2ccc(C(=O)OC)o2)cc1C ZINC000730765815 1076648105 /nfs/dbraw/zinc/64/81/05/1076648105.db2.gz FNTWXZSLGSRWMU-UHFFFAOYSA-N -1 0 402.450 1.937 20 10 HDCDRM C[C@@H]1CN(c2ccc(CNC(=O)Cn3[n-]cc4c(=O)ncnc3-4)cc2F)C[C@@H](C)O1 ZINC000730530812 1076591685 /nfs/dbraw/zinc/59/16/85/1076591685.db2.gz YIXOLZLITBRXMH-CHWSQXEVSA-N -1 0 414.441 1.140 20 10 HDCDRM CN(C)c1ccc(CN(C[C@H]2CCCO2)C(=O)c2cccc(-n3[n-]nnc3=N)c2)cc1 ZINC001626107191 1074807424 /nfs/dbraw/zinc/80/74/24/1074807424.db2.gz UXCACELRXVDIDC-HXUWFJFHSA-N -1 0 421.505 1.962 20 10 HDCDRM O=C([O-])c1cc(NS(=O)(=O)CCCN2C(=O)c3ccccc3C2=O)ccc1O ZINC000703951879 1075181052 /nfs/dbraw/zinc/18/10/52/1075181052.db2.gz UANXICIVGYBNEI-UHFFFAOYSA-N -1 0 404.400 1.518 20 10 HDCDRM COC(=O)c1c(C)[nH]nc1S(=O)(=O)[N-]c1ccc(NS(C)(=O)=O)c(Cl)c1 ZINC000732044929 1075594089 /nfs/dbraw/zinc/59/40/89/1075594089.db2.gz UAAMFGMKBMGYLD-UHFFFAOYSA-N -1 0 422.872 1.330 20 10 HDCDRM NC(=O)[C@@H]1CCCN(c2ccc(CNC(=O)c3n[n-]c4ccccc4c3=O)cc2)C1 ZINC000732274168 1075686467 /nfs/dbraw/zinc/68/64/67/1075686467.db2.gz DLYVCDIYGBOSOZ-OAHLLOKOSA-N -1 0 405.458 1.967 20 10 HDCDRM Cn1ccc(S(=O)(=O)[N-]c2nc(-c3ccc(NS(C)(=O)=O)cc3)cs2)n1 ZINC000727244934 1076089136 /nfs/dbraw/zinc/08/91/36/1076089136.db2.gz NQYZWZXWYPDIKJ-UHFFFAOYSA-N -1 0 413.506 1.716 20 10 HDCDRM CN(C)c1ccc(Cn2nccc2[N-]S(=O)(=O)c2cc(C(N)=O)n(C)c2)cc1 ZINC000727363688 1076104748 /nfs/dbraw/zinc/10/47/48/1076104748.db2.gz ZGBAKOORPHXUMI-UHFFFAOYSA-N -1 0 402.480 1.236 20 10 HDCDRM CN(C)c1ccc(CN(C[C@H]2CCCO2)C(=O)Cn2[n-]cc3c(=O)ncnc2-3)cc1 ZINC000730541808 1076586672 /nfs/dbraw/zinc/58/66/72/1076586672.db2.gz YAETUMMWLOKRER-QGZVFWFLSA-N -1 0 410.478 1.345 20 10 HDCDRM NC(=O)[C@@H]1CCCN(c2ccc(CNC(=O)c3ccc(-c4nc(=O)o[n-]4)cc3)cc2)C1 ZINC000732275355 1075686857 /nfs/dbraw/zinc/68/68/57/1075686857.db2.gz WRDNFTGSQLLCQD-QGZVFWFLSA-N -1 0 421.457 1.662 20 10 HDCDRM COc1ccc(N2CCN(CCNC(=O)c3n[n-]c4ccccc4c3=O)CC2)cc1 ZINC000732924505 1075915054 /nfs/dbraw/zinc/91/50/54/1075915054.db2.gz WBCWYYYJLMFLHH-UHFFFAOYSA-N -1 0 407.474 1.896 20 10 HDCDRM COC(=O)c1ncsc1S(=O)(=O)[N-]Cc1cccc(Br)c1O ZINC000766202004 1076263938 /nfs/dbraw/zinc/26/39/38/1076263938.db2.gz YMOCUAHXTUIYIG-UHFFFAOYSA-N -1 0 407.267 1.876 20 10 HDCDRM COCCn1c(C)c(C)c2cc(C(=O)[N-]S(=O)(=O)CCCC(=O)OC)ccc21 ZINC000734085932 1076305522 /nfs/dbraw/zinc/30/55/22/1076305522.db2.gz FEAFPVGSMIKBFR-UHFFFAOYSA-N -1 0 410.492 1.917 20 10 HDCDRM CCN(CC)c1ccc(CNC(=O)NC2(C(=O)[O-])CCS(=O)(=O)CC2)cc1F ZINC000797718477 939179863 /nfs/dbraw/zinc/17/98/63/939179863.db2.gz FAJAVUOCZYHIFP-UHFFFAOYSA-N -1 0 415.487 1.503 20 10 HDCDRM CC(=O)c1cc(O)ccc1[N-]S(=O)(=O)c1ccc(S(=O)(=O)NC2CC2)cc1 ZINC000766047963 1074047361 /nfs/dbraw/zinc/04/73/61/1074047361.db2.gz OKIDMQOIUUYSDL-UHFFFAOYSA-N -1 0 410.473 1.836 20 10 HDCDRM O=C(NCc1ccc(N2CCS(=O)(=O)CC2)cc1)c1n[n-]c2ccccc2c1=O ZINC000732274238 1075686589 /nfs/dbraw/zinc/68/65/89/1075686589.db2.gz ORBWTNXHNTVSJB-UHFFFAOYSA-N -1 0 412.471 1.500 20 10 HDCDRM Cc1cc(C(=O)[N-]S(=O)(=O)c2ccc(C(N)=O)s2)c(C)n1-c1ccccn1 ZINC000732616570 1075804268 /nfs/dbraw/zinc/80/42/68/1075804268.db2.gz NFNTZSCLQZWTCQ-UHFFFAOYSA-N -1 0 404.473 1.768 20 10 HDCDRM COC(=O)c1ccc(F)cc1S(=O)(=O)[N-]c1ccc(NS(C)(=O)=O)cc1 ZINC000727353469 1076097982 /nfs/dbraw/zinc/09/79/82/1076097982.db2.gz RMGRKAQITKFQAT-UHFFFAOYSA-N -1 0 402.425 1.785 20 10 HDCDRM C[C@@H]1CN(c2ccc(CNC(=O)Cn3[n-]cc4c(=O)ncnc3-4)cc2F)C[C@H](C)O1 ZINC000730530811 1076591768 /nfs/dbraw/zinc/59/17/68/1076591768.db2.gz YIXOLZLITBRXMH-BETUJISGSA-N -1 0 414.441 1.140 20 10 HDCDRM COC(=O)c1cc(S(=O)(=O)[N-]c2ccc(NS(C)(=O)=O)cc2)c(F)cc1F ZINC000732044912 1075594120 /nfs/dbraw/zinc/59/41/20/1075594120.db2.gz SKZJFKCZJVHRCB-UHFFFAOYSA-N -1 0 420.415 1.924 20 10 HDCDRM NC(=O)[C@H]1CCCN(c2ccc(CNC(=O)c3ccc(-c4nc(=O)o[n-]4)cc3)cc2)C1 ZINC000732275354 1075686779 /nfs/dbraw/zinc/68/67/79/1075686779.db2.gz WRDNFTGSQLLCQD-KRWDZBQOSA-N -1 0 421.457 1.662 20 10 HDCDRM CNS(=O)(=O)c1cccc(S(=O)(=O)[N-]c2nc(-c3cccnc3)cs2)c1 ZINC000727246560 1076089097 /nfs/dbraw/zinc/08/90/97/1076089097.db2.gz MNDKWPQVKORPPN-UHFFFAOYSA-N -1 0 410.502 1.914 20 10 HDCDRM CN(C)c1ccc(CN(CC(F)(F)F)C(=O)Cn2[n-]cc3c(=O)ncnc2-3)cc1 ZINC000731989585 1075587202 /nfs/dbraw/zinc/58/72/02/1075587202.db2.gz LOFMOZCWXOLVTE-UHFFFAOYSA-N -1 0 408.384 1.728 20 10 HDCDRM NC(=O)[C@H]1CCCN(c2ccc(CNC(=O)c3n[n-]c4ccccc4c3=O)cc2)C1 ZINC000732274165 1075686524 /nfs/dbraw/zinc/68/65/24/1075686524.db2.gz DLYVCDIYGBOSOZ-HNNXBMFYSA-N -1 0 405.458 1.967 20 10 HDCDRM CN(C)c1ccc(CN(Cc2ccco2)C(=O)Cn2[n-]cc3c(=O)ncnc2-3)cc1 ZINC000730526375 1076588858 /nfs/dbraw/zinc/58/88/58/1076588858.db2.gz RJWPALOOOIIWMV-UHFFFAOYSA-N -1 0 406.446 1.959 20 10 HDCDRM COC(=O)c1cc(-c2csc([N-]S(=O)(=O)c3cc(C(N)=O)n(C)c3)n2)c[nH]1 ZINC000727247518 1076089019 /nfs/dbraw/zinc/08/90/19/1076089019.db2.gz ASNGWRWNXMJKFV-UHFFFAOYSA-N -1 0 409.449 1.163 20 10 HDCDRM CNC(=O)c1cc(S(=O)(=O)[N-]c2ccnn2Cc2ccc(N(C)C)cc2)cn1C ZINC000727358043 1076098250 /nfs/dbraw/zinc/09/82/50/1076098250.db2.gz ALFPESMKHZRNGB-UHFFFAOYSA-N -1 0 416.507 1.496 20 10 HDCDRM CC(=O)c1cc(O)ccc1[N-]S(=O)(=O)c1cccc(S(=O)(=O)NC2CC2)c1 ZINC000766048334 1074036068 /nfs/dbraw/zinc/03/60/68/1074036068.db2.gz RLOQIUGVIRNPHV-UHFFFAOYSA-N -1 0 410.473 1.836 20 10 HDCDRM CCOCCN1CCN(Cc2cc(C(C)=O)cc(CN3CCOCC3)c2[O-])CC1 ZINC000732179819 1075662225 /nfs/dbraw/zinc/66/22/25/1075662225.db2.gz GXVDTGAQVCCWDV-UHFFFAOYSA-N -1 0 405.539 1.581 20 10 HDCDRM COc1ccc(N2CCN(CCNC(=O)c3ccc(-c4nc(=O)o[n-]4)cc3)CC2)cc1 ZINC000732924445 1075914959 /nfs/dbraw/zinc/91/49/59/1075914959.db2.gz TYBZZEKMSIFWNE-UHFFFAOYSA-N -1 0 423.473 1.591 20 10 HDCDRM COc1ccc(N2CCN(C(=O)Cn3nc(C(=O)[O-])c4ccccc4c3=O)CC2)cc1 ZINC000003555373 536685042 /nfs/dbraw/zinc/68/50/42/536685042.db2.gz GPZRONIHIRTJMG-UHFFFAOYSA-N -1 0 422.441 1.452 20 10 HDCDRM O=C(Nc1cccc(N2CCS(=O)(=O)CC2)c1)c1ccc(-c2nc(=O)o[n-]2)cc1 ZINC000732275374 1075686900 /nfs/dbraw/zinc/68/69/00/1075686900.db2.gz AOQPBKIMCXJTIK-UHFFFAOYSA-N -1 0 414.443 1.517 20 10 HDCDRM C[C@H]1CN(c2ccc(CNC(=O)Cn3[n-]cc4c(=O)ncnc3-4)cc2F)C[C@H](C)O1 ZINC000730530814 1076591536 /nfs/dbraw/zinc/59/15/36/1076591536.db2.gz YIXOLZLITBRXMH-STQMWFEESA-N -1 0 414.441 1.140 20 10 HDCDRM Cc1ccnc(S(=O)(=O)[N-]C(=O)c2ccc(NC(=O)C3=S=CC=C3)cc2)c1 ZINC000733864096 1076223291 /nfs/dbraw/zinc/22/32/91/1076223291.db2.gz CLRBUHBHGCAGTN-UHFFFAOYSA-N -1 0 401.469 1.725 20 10 HDCDRM COc1ccc(O)c(CNC(=O)c2sccc2S(=O)(=O)[N-]c2cnn(C)c2)c1 ZINC000734015677 1076290367 /nfs/dbraw/zinc/29/03/67/1076290367.db2.gz VUSNPAGKVPBDHQ-UHFFFAOYSA-N -1 0 422.488 1.927 20 10 HDCDRM