smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN1C(=O)NC(=O)C(=CNNc2ccccc2Cl)C1=O ZINC000408537265 389375173 /nfs/dbraw/zinc/37/51/73/389375173.db2.gz ZTVHYHQFIKXQPV-VOTSOKGWSA-N 0 1 294.698 0.849 40 10 CCCBMN Cc1ccc(NC(=S)NNc2nc(N)cc(=O)[nH]2)cc1 ZINC000027546480 348100414 /nfs/dbraw/zinc/10/04/14/348100414.db2.gz RDPIFHLAWCEWAP-UHFFFAOYSA-N 0 1 290.352 0.974 40 10 CCCBMN OCc1cc(CC2(NCc3ccccc3O)COC2)no1 ZINC000072321935 176369206 /nfs/dbraw/zinc/36/92/06/176369206.db2.gz WHUFZCMTHXLNOD-UHFFFAOYSA-N 0 1 290.319 0.974 40 10 biogenic,in-vitro CCCBMN Cc1ccc(NC=C2C(=O)NC(=O)NC2=O)cc1C ZINC000006815064 170246146 /nfs/dbraw/zinc/24/61/46/170246146.db2.gz WTEBDIJJTUBOOP-UHFFFAOYSA-N 0 1 259.265 0.965 40 10 CCCBMN COc1ccc(N2CCN[C@H](C(=O)N(C)C)C2)cc1 ZINC000072363423 348920824 /nfs/dbraw/zinc/92/08/24/348920824.db2.gz ZODZJJVTGFALML-ZDUSSCGKSA-N 0 1 263.341 0.562 40 10 CCCBMN CC(C)NC=C1C(=O)NC(=O)N(Cc2ccco2)C1=O ZINC000408547061 389374667 /nfs/dbraw/zinc/37/46/67/389374667.db2.gz IMMIEGNBVZUWDZ-POHAHGRESA-N 0 1 277.280 0.740 40 10 CCCBMN CN1C(=O)NC(=O)C(=CNc2ccc(F)cc2F)C1=O ZINC000408532938 389375032 /nfs/dbraw/zinc/37/50/32/389375032.db2.gz NESSKKAMURYAHE-FNORWQNLSA-N 0 1 281.218 0.969 40 10 CCCBMN COc1ccc(C=C2C(=O)NC(=O)NC2=O)c(O)c1 ZINC000008569619 170341077 /nfs/dbraw/zinc/34/10/77/170341077.db2.gz HZRZKNSNXJEPHZ-UHFFFAOYSA-N 0 1 262.221 0.150 40 10 CCCBMN COc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1C ZINC000409333583 277375833 /nfs/dbraw/zinc/37/58/33/277375833.db2.gz HYVHAVKIJBYNFI-UHFFFAOYSA-N 0 1 260.249 0.753 40 10 CCCBMN Cc1ccccc1NNC=C1C(=O)NC(=O)N(C)C1=O ZINC000408534787 389375320 /nfs/dbraw/zinc/37/53/20/389375320.db2.gz RFAQRRBOPMFIEA-VQHVLOKHSA-N 0 1 274.280 0.504 40 10 CCCBMN COc1ccc(/C=C2/C(=O)NC(=O)N(C)C2=O)cc1O ZINC000015276812 348039178 /nfs/dbraw/zinc/03/91/78/348039178.db2.gz XOYRDCNYUNAUQB-YVMONPNESA-N 0 1 276.248 0.492 40 10 CCCBMN COCCn1c(C)cc(/C=C2/NC(=O)NC2=O)c1C ZINC000409045242 389376909 /nfs/dbraw/zinc/37/69/09/389376909.db2.gz IDZREHPFMLTDFU-YRNVUSSQSA-N 0 1 263.297 0.932 40 10 CCCBMN COc1cc(C)c(C=C2C(=O)NC(=O)NC2=O)cc1OC ZINC000004997964 170052169 /nfs/dbraw/zinc/05/21/69/170052169.db2.gz OEQACIXINWQOCO-UHFFFAOYSA-N 0 1 290.275 0.762 40 10 CCCBMN O=C1NC(=O)C(=Cc2cc(Cl)ccc2O)C(=O)N1 ZINC000005427074 170098125 /nfs/dbraw/zinc/09/81/25/170098125.db2.gz IVHNNIINUJTLNS-UHFFFAOYSA-N 0 1 266.640 0.795 40 10 CCCBMN CCOc1cc(OC)ccc1C=C1C(=O)NC(=O)NC1=O ZINC000408817086 389376923 /nfs/dbraw/zinc/37/69/23/389376923.db2.gz VFCPOPCFURZRRN-UHFFFAOYSA-N 0 1 290.275 0.843 40 10 CCCBMN CC(=O)c1ccc(NC=C2C(=O)NC(=O)NC2=O)cc1 ZINC000006692824 170226411 /nfs/dbraw/zinc/22/64/11/170226411.db2.gz WNAKKHFMQWORTB-UHFFFAOYSA-N 0 1 273.248 0.551 40 10 CCCBMN O=C1NC(=O)C(=CNc2cccc([N+](=O)[O-])c2)C(=O)N1 ZINC000002557107 347969055 /nfs/dbraw/zinc/96/90/55/347969055.db2.gz GOIJOBKXZHWXDK-UHFFFAOYSA-N 0 1 276.208 0.257 40 10 CCCBMN CCNC=C1C(=O)NC(=O)N(Cc2ccco2)C1=O ZINC000408547021 389374744 /nfs/dbraw/zinc/37/47/44/389374744.db2.gz FCTHCTCIDZYQEY-TWGQIWQCSA-N 0 1 263.253 0.351 40 10 CCCBMN CN1C(=O)NC(=O)C(=CNCc2ccccc2)C1=O ZINC000408537139 389375147 /nfs/dbraw/zinc/37/51/47/389375147.db2.gz CGLRTUZGYZETMK-CSKARUKUSA-N 0 1 259.265 0.368 40 10 CCCBMN Nc1ccc(C[N@@H+](CC(=O)[O-])[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000575423085 390840172 /nfs/dbraw/zinc/84/01/72/390840172.db2.gz YAAGWNWQITZDLF-GFCCVEGCSA-N 0 1 298.364 0.343 40 10 CCCBMN COc1ccc(C2OC(=O)C(=O)C2=O)cc1OC ZINC000005567471 170113819 /nfs/dbraw/zinc/11/38/19/170113819.db2.gz KQOYOKVGGUCNEO-LLVKDONJSA-N 0 1 250.206 0.440 40 10 CCCBMN Cc1cccc(CNC=C2C(=O)NC(=O)NC2=O)c1 ZINC000019691556 348067303 /nfs/dbraw/zinc/06/73/03/348067303.db2.gz XSGLCCWESORRQE-UHFFFAOYSA-N 0 1 259.265 0.335 40 10 CCCBMN COCC(=O)NCc1ccc(N2CCN(C)CC2)cc1 ZINC000169809629 350840913 /nfs/dbraw/zinc/84/09/13/350840913.db2.gz XEHNBGBGOBAYIZ-UHFFFAOYSA-N 0 1 277.368 0.701 40 10 CCCBMN [O-]c1ccc(Br)cc1C[NH+](CCO)CCO ZINC000001675792 347959602 /nfs/dbraw/zinc/95/96/02/347959602.db2.gz VLCBDJNESLKFHC-UHFFFAOYSA-N 0 1 290.157 0.941 40 10 CCCBMN COc1ccc(N2CCN[C@@H](C(=O)NCC(F)F)C2)cc1 ZINC000257200075 352551723 /nfs/dbraw/zinc/55/17/23/352551723.db2.gz ABWZNBJTKMSEGL-GFCCVEGCSA-N 0 1 299.321 0.855 40 10 CCCBMN O=C1NC(=O)C(=CNC(=S)Nc2ccccc2)C(=O)N1 ZINC000006514411 284858811 /nfs/dbraw/zinc/85/88/11/284858811.db2.gz KIQZZIMNCPAUBX-UHFFFAOYSA-N 0 1 290.304 0.223 40 10 CCCBMN Cc1ccc(NC=C2C(=O)NC(=O)NC2=O)c([N+](=O)[O-])c1 ZINC000006501723 170207581 /nfs/dbraw/zinc/20/75/81/170207581.db2.gz STIGULYZYHVDCE-UHFFFAOYSA-N 0 1 290.235 0.565 40 10 CCCBMN CC1(C)[C@]2(C)CC[C@@]1(C(=O)N1CCNCC1)C(=O)C2=O ZINC000085385679 281543615 /nfs/dbraw/zinc/54/36/15/281543615.db2.gz SFTVRIMABPBBAO-CABCVRRESA-N 0 1 278.352 0.383 40 10 CCCBMN COc1cc2c(cc1C=C1C(=O)NC(=O)NC1=O)OCO2 ZINC000409074670 286253409 /nfs/dbraw/zinc/25/34/09/286253409.db2.gz ULYHYQMUTHULBX-UHFFFAOYSA-N 0 1 290.231 0.173 40 10 CCCBMN Cc1cc2c(cc1C=C1C(=O)NC(=O)NC1=O)OCO2 ZINC000408990117 280679845 /nfs/dbraw/zinc/67/98/45/280679845.db2.gz MPFBROJZEKRIMZ-UHFFFAOYSA-N 0 1 274.232 0.473 40 10 CCCBMN COc1ccc(C2OC(=O)C(=O)C2=O)cc1OC ZINC000001588564 347957727 /nfs/dbraw/zinc/95/77/27/347957727.db2.gz KQOYOKVGGUCNEO-NSHDSACASA-N 0 1 250.206 0.440 40 10 CCCBMN CN1C(=O)NC(=O)C(=CNc2ccc(O)cc2)C1=O ZINC000408532081 389374988 /nfs/dbraw/zinc/37/49/88/389374988.db2.gz LWVJABRADGRRHR-RMKNXTFCSA-N 0 1 261.237 0.396 40 10 CCCBMN O=C1NC(=O)/C(=C\c2ccc(N3CCOCC3)c(F)c2)N1 ZINC000409129178 389377106 /nfs/dbraw/zinc/37/71/06/389377106.db2.gz KJPSHRWTZFPTAJ-DHZHZOJOSA-N 0 1 291.282 0.843 40 10 CCCBMN COc1ccc(N2CCN[C@@H](C(=O)N(C)C)C2)cc1 ZINC000072363424 348921464 /nfs/dbraw/zinc/92/14/64/348921464.db2.gz ZODZJJVTGFALML-CYBMUJFWSA-N 0 1 263.341 0.562 40 10 CCCBMN COc1ccc(N2CCN[C@H](C(=O)NCC(F)F)C2)cc1 ZINC000257200076 352552144 /nfs/dbraw/zinc/55/21/44/352552144.db2.gz ABWZNBJTKMSEGL-LBPRGKRZSA-N 0 1 299.321 0.855 40 10 CCCBMN CC(=O)Oc1cccc(C=C2C(=O)NC(=O)NC2=O)c1 ZINC000408762671 389375866 /nfs/dbraw/zinc/37/58/66/389375866.db2.gz FQRXLAQKPOUVCV-UHFFFAOYSA-N 0 1 274.232 0.361 40 10 CCCBMN COc1ccc(O)c(C=C2C(=O)NC(=O)NC2=O)c1 ZINC000008569617 170340927 /nfs/dbraw/zinc/34/09/27/170340927.db2.gz NBHZUUXGMHPVRR-UHFFFAOYSA-N 0 1 262.221 0.150 40 10 CCCBMN NC=C1C(=O)NC(=O)N(CCc2ccccc2)C1=O ZINC000408536416 283261306 /nfs/dbraw/zinc/26/13/06/283261306.db2.gz WLHUKQFSKXBIKK-CSKARUKUSA-N 0 1 259.265 0.150 40 10 CCCBMN CC(=O)Oc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1 ZINC000408764888 389376277 /nfs/dbraw/zinc/37/62/77/389376277.db2.gz UBDRYVUHTBFGQJ-UHFFFAOYSA-N 0 1 274.232 0.361 40 10 CCCBMN N=C(N)NC1=NC(=O)C(=CC(=O)Nc2ccccc2)S1 ZINC000020799732 171272604 /nfs/dbraw/zinc/27/26/04/171272604.db2.gz FKBNTLXRGBDOPB-SOFGYWHQSA-N 0 1 289.320 0.621 40 10 CCCBMN O=C1NC(=O)C(=Cc2cc3c(cc2Cl)OCO3)C(=O)N1 ZINC000003141421 280278851 /nfs/dbraw/zinc/27/88/51/280278851.db2.gz BLBYAUBZMCRDLN-UHFFFAOYSA-N 0 1 294.650 0.818 40 10 CCCBMN O=C1NC(=O)C(=Cc2ccc(Br)o2)C(=O)N1 ZINC000004257674 284858851 /nfs/dbraw/zinc/85/88/51/284858851.db2.gz ZXCHGEGZFDGSFC-UHFFFAOYSA-N 0 1 285.053 0.792 40 10 CCCBMN CC1(C)[C@@]2(C)CC[C@]1(C(=O)N1CCNCC1)C(=O)C2=O ZINC000085385674 179046270 /nfs/dbraw/zinc/04/62/70/179046270.db2.gz SFTVRIMABPBBAO-LSDHHAIUSA-N 0 1 278.352 0.383 40 10 CCCBMN CN1C(=O)NC(=O)C(=CNc2ccccc2N)C1=O ZINC000006391857 170197684 /nfs/dbraw/zinc/19/76/84/170197684.db2.gz MSDCTYSMUPCHRU-SREVYHEPSA-N 0 1 260.253 0.273 40 10 CCCBMN CC(=O)Nc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1 ZINC000001638343 347958785 /nfs/dbraw/zinc/95/87/85/347958785.db2.gz NAXHUSZYWNCBOG-UHFFFAOYSA-N 0 1 273.248 0.394 40 10 CCCBMN O=C1NC(=O)C(=Cc2cccc3cccnc23)C(=O)N1 ZINC000012421358 296356620 /nfs/dbraw/zinc/35/66/20/296356620.db2.gz RUVGGKDHPPHIMN-UHFFFAOYSA-N 0 1 267.244 0.984 40 10 CCCBMN Cc1ccc(NNC=C2C(=O)NC(=O)N(C)C2=O)c(C)c1 ZINC000408534212 389374638 /nfs/dbraw/zinc/37/46/38/389374638.db2.gz PRZJUYNEPBIONP-JXMROGBWSA-N 0 1 288.307 0.812 40 10 CCCBMN Nc1ccc(C[N@@H+](CC(=O)[O-])[C@H]2CCS(=O)(=O)C2)cc1 ZINC000575423089 390840527 /nfs/dbraw/zinc/84/05/27/390840527.db2.gz YAAGWNWQITZDLF-LBPRGKRZSA-N 0 1 298.364 0.343 40 10 CCCBMN CCN1CCN(/C=C2\SC(=S)N(C)C2=O)CC1 ZINC000618255233 365960069 /nfs/dbraw/zinc/96/00/69/365960069.db2.gz STIFMLVEYZACMV-HJWRWDBZSA-N 0 1 271.411 0.955 40 10 CCCBMN CCN(CC)c1ccc(C=C2C(=O)NC(=O)NC2=O)o1 ZINC000408812378 389376848 /nfs/dbraw/zinc/37/68/48/389376848.db2.gz OPQZSVMTRDAFLR-UHFFFAOYSA-N 0 1 277.280 0.875 40 10 CCCBMN Cc1cc([N+](=O)[O-])ccc1NC=C1C(=O)NC(=O)NC1=O ZINC000005277063 170082041 /nfs/dbraw/zinc/08/20/41/170082041.db2.gz WUMIMDQIVJWDPD-UHFFFAOYSA-N 0 1 290.235 0.565 40 10 CCCBMN CN(C)CC(=O)N1CCN(c2ccc(N)cc2)CC1 ZINC000032112564 348131532 /nfs/dbraw/zinc/13/15/32/348131532.db2.gz UPGZLHQWLJVCLZ-UHFFFAOYSA-N 0 1 262.357 0.479 40 10 CCCBMN