smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(CN1C(=O)CSC1=S)CN1C(=O)CSC1=S ZINC000019201699 182107221 /nfs/dbraw/zinc/10/72/21/182107221.db2.gz BXTFHXBHDGMYBH-UHFFFAOYSA-N 0 0 321.474 0.554 40 10 DCCBRN Cc1cc(=O)oc2c1cc(O)c([O-])c2C[NH+](CCO)CCO ZINC000000186268 395679939 /nfs/dbraw/zinc/67/99/39/395679939.db2.gz VQSXXDXNONIOGW-UHFFFAOYSA-N 0 0 309.318 0.299 40 10 in-man DCCBRN Nc1ccc(-n2nnn(CC(=O)NC3CCCCC3)c2=O)cc1 ZINC000013568927 395688649 /nfs/dbraw/zinc/68/86/49/395688649.db2.gz ANKUTNIVHKELNB-UHFFFAOYSA-N 0 0 316.365 0.460 40 10 DCCBRN CCOC(=O)CNC(=O)C([N+]#N)=C([O-])COc1ccc(F)cc1 ZINC000004934722 181175071 /nfs/dbraw/zinc/17/50/71/181175071.db2.gz RSWXJBGDAYWRQC-UHFFFAOYSA-N 0 0 323.280 0.124 40 10 DCCBRN CCCCN1C(=O)[N-]C(=O)C(=CN[C@@H]2CCCC[C@H]2[NH3+])C1=O ZINC000138757175 1158216672 /nfs/dbraw/zinc/21/66/72/1158216672.db2.gz PSLCQCXZUWLANP-MNQYACPRSA-N 0 0 308.382 0.608 40 10 DCCBRN CC(=O)[C@@]1(N=Nc2ccc(S(N)(=O)=O)cc2)CCOC1=O ZINC000100136330 395762627 /nfs/dbraw/zinc/76/26/27/395762627.db2.gz GSDDFQLDOSXWCA-VCHHOEMESA-N 0 0 311.319 0.692 40 10 in-vitro DCCBRN CCOC(=O)/C(C(N)=S)=C1\NN=C(c2ccccc2O)O1 ZINC000367758882 333356025 /nfs/dbraw/zinc/35/60/25/333356025.db2.gz DYWOJLOJVMUVFR-FMIVXFBMSA-N 0 0 307.331 0.734 40 10 DCCBRN NS(=O)(=O)c1ccc(NC=C2SC(=S)NC2=O)cc1 ZINC000584906255 396637754 /nfs/dbraw/zinc/63/77/54/396637754.db2.gz KGYNKAFTTDUNFJ-YVMONPNESA-N 0 0 315.401 0.735 40 10 DCCBRN COc1ccc([N+](=O)[O-])cc1C=C1C(=O)NC(=S)N(C)C1=O ZINC000408914614 417166492 /nfs/dbraw/zinc/16/64/92/417166492.db2.gz RHXBKXYJTYURSA-RMKNXTFCSA-N 0 0 321.314 0.860 40 10 DCCBRN COC(=O)CN1C(=O)N/C(=C/c2ccc(N(C)C)cc2)C1=O ZINC000004933188 181175214 /nfs/dbraw/zinc/17/52/14/181175214.db2.gz QOVNDRAZQQUHRB-XYOKQWHBSA-N 0 0 303.318 0.818 40 10 DCCBRN Oc1c(CN2CCOCC2)cc(CN2CCOCC2)c(O)c1O ZINC000031637806 395707140 /nfs/dbraw/zinc/70/71/40/395707140.db2.gz OLWXHJQGZRMVFN-UHFFFAOYSA-N 0 0 324.377 0.468 40 10 DCCBRN CN(C)CCN(Cc1ccc(N)cc1)[C@H]1CCS(=O)(=O)C1 ZINC000575419962 417535129 /nfs/dbraw/zinc/53/51/29/417535129.db2.gz BTECPSSAGWAKBE-HNNXBMFYSA-N 0 0 311.451 0.820 40 10 DCCBRN COc1ccc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc1O ZINC000059140082 257217176 /nfs/dbraw/zinc/21/71/76/257217176.db2.gz NBBZKZJYSLFZDL-UHFFFAOYSA-N 0 0 306.343 1.000 40 10 DCCBRN Nc1nc(N)c(/N=N\c2ccc(S(N)(=O)=O)cc2)c(N)n1 ZINC000104054773 395776729 /nfs/dbraw/zinc/77/67/29/395776729.db2.gz DNSOFHYVURNLJL-ZCXUNETKSA-N 0 0 308.327 0.286 40 10 DCCBRN CC[C@@H](C)N1C(=O)C(=CNN2CCOCC2)C(=O)NC1=S ZINC000034240884 1171428844 /nfs/dbraw/zinc/42/88/44/1171428844.db2.gz VYSRZROOEYRJJH-URLRMUCDSA-N 0 0 312.395 0.589 40 10 DCCBRN CCOC(=O)/C(C(N)=S)=C1/NN=C(c2ccccc2O)O1 ZINC000100350862 395763218 /nfs/dbraw/zinc/76/32/18/395763218.db2.gz DYWOJLOJVMUVFR-XFXZXTDPSA-N 0 0 307.331 0.734 40 10 DCCBRN CCN(CC)c1ccc(CNC(=O)C(=O)NCCOC)cc1 ZINC000408718555 528298447 /nfs/dbraw/zinc/29/84/47/528298447.db2.gz XYYPDUTYEWOFTA-UHFFFAOYSA-N 0 0 307.394 0.912 40 10 DCCBRN CCCCN1C(=O)[N-]C(=O)C(=CNN2CC[NH+](C)CC2)C1=O ZINC000038168527 1171452383 /nfs/dbraw/zinc/45/23/83/1171452383.db2.gz ITELGGRFLUILPW-KHPPLWFESA-N 0 0 309.370 0.341 40 10 DCCBRN Oc1cc(O)c(CN2CCOCC2)cc1CN1CCOCC1 ZINC000031637799 395707083 /nfs/dbraw/zinc/70/70/83/395707083.db2.gz WXVVUTRWEUNGLY-UHFFFAOYSA-N 0 0 308.378 0.762 40 10 DCCBRN O=C1NC(=S)NC(=O)C1=Cc1ccc(Br)o1 ZINC000000314384 296359293 /nfs/dbraw/zinc/35/92/93/296359293.db2.gz YRSNXZKTMFUIKR-UHFFFAOYSA-N 0 0 301.121 0.956 40 10 DCCBRN O=C1N=C(NCCCO)SC1=C1C(=O)Nc2ccccc21 ZINC000256055494 396033638 /nfs/dbraw/zinc/03/36/38/396033638.db2.gz ISJKOWUUXZWJDM-KHPPLWFESA-N 0 0 303.343 0.951 40 10 DCCBRN COc1cc(C=C2C(=O)NC(=S)N(C)C2=O)cc(OC)c1O ZINC000408918266 533473456 /nfs/dbraw/zinc/47/34/56/533473456.db2.gz IHTVHHJWXKPVOY-XBXARRHUSA-N 0 0 322.342 0.666 40 10 DCCBRN O=C(Cc1nnc2ccccc2n1)NCCCN1CCOCC1 ZINC000016545238 182048810 /nfs/dbraw/zinc/04/88/10/182048810.db2.gz JOMPSWLEYXXSCM-UHFFFAOYSA-N 0 0 315.377 0.406 40 10 DCCBRN [O-][n+]1c2c([n+]([O-])c3cc(N4CCOCC4)c(F)cc31)CCC2 ZINC000003629183 395682454 /nfs/dbraw/zinc/68/24/54/395682454.db2.gz LXAATQIHJBFYKY-UHFFFAOYSA-N 0 0 305.309 0.571 40 10 DCCBRN CC(=O)NC1=NC(=O)/C(=C/c2ccccc2OCC(N)=O)S1 ZINC000408530123 526696839 /nfs/dbraw/zinc/69/68/39/526696839.db2.gz KTPJGKJARNTQEM-WDZFZDKYSA-N 0 0 319.342 0.657 40 10 DCCBRN CCOC(=O)C(Cc1ccc(N)cc1)(NC(C)=O)C(=O)OCC ZINC000001652111 395680907 /nfs/dbraw/zinc/68/09/07/395680907.db2.gz OFJJAGIFUBPJCC-UHFFFAOYSA-N 0 0 322.361 0.812 40 10 DCCBRN CC(=O)[C@]1(N=Nc2ccc(S(N)(=O)=O)cc2)CCOC1=O ZINC000100136323 395762725 /nfs/dbraw/zinc/76/27/25/395762725.db2.gz GSDDFQLDOSXWCA-DKASORFFSA-N 0 0 311.319 0.692 40 10 in-vitro DCCBRN O=C(CN1C(=O)/C(=C/c2ccccc2)SC1=S)NCCO ZINC000004839230 181160843 /nfs/dbraw/zinc/16/08/43/181160843.db2.gz NDFUYWKQCITOCT-FLIBITNWSA-N 0 0 322.411 0.996 40 10 DCCBRN NC(=S)NNC1=NC(=O)/C(=C\c2ccc3c(c2)OCO3)S1 ZINC000017221914 182080449 /nfs/dbraw/zinc/08/04/49/182080449.db2.gz JDTOAGDXWYIGER-RUDMXATFSA-N 0 0 322.371 0.723 40 10 DCCBRN COc1ccc(N2CCN(C(=O)C(=O)N3CCCC3)CC2)cc1 ZINC000006414333 395682952 /nfs/dbraw/zinc/68/29/52/395682952.db2.gz BOGNYKRUFFNYOV-UHFFFAOYSA-N 0 0 317.389 0.966 40 10 DCCBRN CC(=O)Nc1ccccc1NC=C1C(=O)NC(=S)NC1=O ZINC000006318062 181330021 /nfs/dbraw/zinc/33/00/21/181330021.db2.gz YLLXWSVFYKZLPY-UHFFFAOYSA-N 0 0 304.331 0.472 40 10 DCCBRN CCOC(=O)N1CCN(C=C2SC(=S)NC2=O)CC1 ZINC000618254449 396942534 /nfs/dbraw/zinc/94/25/34/396942534.db2.gz ACWAXNMXQRTTLK-FPLPWBNLSA-N 0 0 301.393 0.750 40 10 DCCBRN COc1cc(N2CCOCC2)ccc1/C=C1/NC(=S)NC1=O ZINC000409241667 532957002 /nfs/dbraw/zinc/95/70/02/532957002.db2.gz LIWMOKIGJQAFDJ-XYOKQWHBSA-N 0 0 319.386 0.877 40 10 DCCBRN CCOC(=O)C1=NN(c2ccccc2)C(=O)/C1=C/NC(N)=S ZINC000104304249 395778365 /nfs/dbraw/zinc/77/83/65/395778365.db2.gz ZYJJVGUCSLUYFS-CSKARUKUSA-N 0 0 318.358 0.669 40 10 DCCBRN CCOC(=O)C1=NN(c2ccccc2)C(=O)/C1=C\NC(N)=S ZINC000104304245 395778357 /nfs/dbraw/zinc/77/83/57/395778357.db2.gz ZYJJVGUCSLUYFS-NTMALXAHSA-N 0 0 318.358 0.669 40 10 DCCBRN Cc1ccc(NC(=S)NC=C2C(=O)[N-]C(=O)NC2=O)c(C)c1 ZINC000006486853 181345220 /nfs/dbraw/zinc/34/52/20/181345220.db2.gz JWVPAKRWJKZEMU-UHFFFAOYSA-N 0 0 318.358 0.840 40 10 DCCBRN CCn1nc(C)c(NC=C2C(=O)N(C)C(=O)N(C)C2=O)c1C ZINC000408536321 239273745 /nfs/dbraw/zinc/27/37/45/239273745.db2.gz WDKLPHCPVXIVHS-UHFFFAOYSA-N 0 0 305.338 0.866 40 10 DCCBRN CC(=O)[C@]1(N=Nc2ccc(S(N)(=O)=O)cc2)CCOC1=O ZINC000013099118 181827724 /nfs/dbraw/zinc/82/77/24/181827724.db2.gz GSDDFQLDOSXWCA-XROPSADXSA-N 0 0 311.319 0.692 40 10 in-vitro DCCBRN COc1c(O)ccc(C=C2C(=O)NC(=S)NC2=O)c1[N+](=O)[O-] ZINC000005526542 181253795 /nfs/dbraw/zinc/25/37/95/181253795.db2.gz PDCNZDOCQBWGAN-UHFFFAOYSA-N 0 0 323.286 0.223 40 10 DCCBRN CC[C@H](C)N1C(=O)C(=CNN2CCOCC2)C(=O)NC1=S ZINC000034240885 1171429384 /nfs/dbraw/zinc/42/93/84/1171429384.db2.gz VYSRZROOEYRJJH-CUQRQBARSA-N 0 0 312.395 0.589 40 10 DCCBRN Nc1[nH]c(=O)[nH]c(=O)c1N=Nc1ccc(S(N)(=O)=O)cc1 ZINC000104090645 193981528 /nfs/dbraw/zinc/98/15/28/193981528.db2.gz WFAXTQUMPXIYGS-NXVVXOECSA-N 0 0 310.295 0.533 40 10 DCCBRN Oc1cc(CN2CCOCC2)c(O)c(CN2CCOCC2)c1 ZINC000031924404 395708473 /nfs/dbraw/zinc/70/84/73/395708473.db2.gz MBWBRVQYZKCKNC-UHFFFAOYSA-N 0 0 308.378 0.762 40 10 DCCBRN CCOC(=O)[C@H](N=Nc1ccc(S(N)(=O)=O)cc1)C(C)=O ZINC000104296718 395778468 /nfs/dbraw/zinc/77/84/68/395778468.db2.gz OPFIYHKEUYUKOO-BFWGRDPESA-N 0 0 313.335 0.938 40 10 DCCBRN C[C@]1(O)n2ncnc2N[C@H](c2ccccc2O)[C@@]12CCOC2=O ZINC000251995418 1158280611 /nfs/dbraw/zinc/28/06/11/1158280611.db2.gz KMTOQOYKPDUHCI-KCPJHIHWSA-N 0 0 316.317 0.749 40 10 DCCBRN COc1ccc(C=C2C(=O)NC(=S)N(C)C2=O)cc1[N+](=O)[O-] ZINC000408916987 239275852 /nfs/dbraw/zinc/27/58/52/239275852.db2.gz KBAHFHPMQCVRRQ-VMPITWQZSA-N 0 0 321.314 0.860 40 10 DCCBRN COC(=O)C1=C(C)NC(=O)/C1=C\c1ccc(OCC(N)=O)cc1 ZINC000059959588 184143203 /nfs/dbraw/zinc/14/32/03/184143203.db2.gz NESUXQBXABGVGT-GHXNOFRVSA-N 0 0 316.313 0.511 40 10 DCCBRN CC(=O)NC1=NC(=O)/C(=C/c2cccc(OCC(N)=O)c2)S1 ZINC000408528986 526695989 /nfs/dbraw/zinc/69/59/89/526695989.db2.gz GFATUHLLMYVPGA-WDZFZDKYSA-N 0 0 319.342 0.657 40 10 DCCBRN CC(=O)[C@@]1(N=Nc2ccc(S(N)(=O)=O)cc2)CCOC1=O ZINC000013099116 395688412 /nfs/dbraw/zinc/68/84/12/395688412.db2.gz GSDDFQLDOSXWCA-TZFAWSOVSA-N 0 0 311.319 0.692 40 10 in-vitro DCCBRN COc1ccc(OC)c(C=C2C(=O)NC(=S)N(C)C2=O)c1 ZINC000408915059 417166221 /nfs/dbraw/zinc/16/62/21/417166221.db2.gz UDQMGDWWSLOLNF-JXMROGBWSA-N 0 0 306.343 0.960 40 10 DCCBRN NC(=O)c1[nH]c(N=Nc2ccc(S(N)(=O)=O)cc2)nc1N ZINC000104203397 193990789 /nfs/dbraw/zinc/99/07/89/193990789.db2.gz KLQMBFCHZCFBJR-MSUUIHNZSA-N 0 0 309.311 0.154 40 10 DCCBRN Oc1ccc(O)c(CN2CCOCC2)c1CN1CCOCC1 ZINC000031628928 395707180 /nfs/dbraw/zinc/70/71/80/395707180.db2.gz VGGCCFJPNBJZIR-UHFFFAOYSA-N 0 0 308.378 0.762 40 10 DCCBRN COc1ccc(N2CCN(C(C)=O)[C@@H](C(=O)N(C)C)C2)cc1 ZINC000072361504 191131446 /nfs/dbraw/zinc/13/14/46/191131446.db2.gz RAUBZKGURUGBQQ-OAHLLOKOSA-N 0 0 305.378 0.821 40 10 DCCBRN CN1C(=O)/C(=C\c2ccc(N3CCOCC3)o2)C(=O)NC1=S ZINC000005879190 181292220 /nfs/dbraw/zinc/29/22/20/181292220.db2.gz QJKCVHKUCLLFAA-NTMALXAHSA-N 0 0 321.358 0.373 40 10 DCCBRN CC(C)(C)NC(=O)CN(/N=N/c1nonc1N)c1nonc1N ZINC000059488300 415343731 /nfs/dbraw/zinc/34/37/31/415343731.db2.gz DDVGCEBYJLCTED-XMHGGMMESA-N 0 0 324.305 0.037 40 10 DCCBRN CN(C)CCN(Cc1ccc(N)cc1)[C@@H]1CCS(=O)(=O)C1 ZINC000575419963 417535228 /nfs/dbraw/zinc/53/52/28/417535228.db2.gz BTECPSSAGWAKBE-OAHLLOKOSA-N 0 0 311.451 0.820 40 10 DCCBRN NC(=O)c1[nH]c(N=Nc2ccc(S(N)(=O)=O)cc2)nc1N ZINC000018113771 415155711 /nfs/dbraw/zinc/15/57/11/415155711.db2.gz KLQMBFCHZCFBJR-WUKNDPDISA-N 0 0 309.311 0.154 40 10 DCCBRN CCOC(=O)[C@@H](N=Nc1ccc(S(N)(=O)=O)cc1)C(C)=O ZINC000102980200 415606233 /nfs/dbraw/zinc/60/62/33/415606233.db2.gz OPFIYHKEUYUKOO-ICFTUWFRSA-N 0 0 313.335 0.938 40 10 DCCBRN COc1cc2c(cc1C=C1C(=O)NC(=S)N(C)C1=O)OCO2 ZINC000000463224 277391193 /nfs/dbraw/zinc/39/11/93/277391193.db2.gz SDNCHYPNNGARSH-FPYGCLRLSA-N 0 0 320.326 0.680 40 10 DCCBRN COc1cccc(C=C2C(=O)N(C)C(=S)N(C)C2=O)c1O ZINC000059139149 278008833 /nfs/dbraw/zinc/00/88/33/278008833.db2.gz RIWRJVYRCKRJEH-UHFFFAOYSA-N 0 0 306.343 1.000 40 10 DCCBRN CCOC(=O)[C@H](N=Nc1ccc(S(N)(=O)=O)cc1)C(C)=O ZINC000102980197 415607308 /nfs/dbraw/zinc/60/73/08/415607308.db2.gz OPFIYHKEUYUKOO-PHIZWAGYSA-N 0 0 313.335 0.938 40 10 DCCBRN CCOC(=O)[C@@H](N=Nc1ccc(S(N)(=O)=O)cc1)C(C)=O ZINC000104296724 395778474 /nfs/dbraw/zinc/77/84/74/395778474.db2.gz OPFIYHKEUYUKOO-AKCBPTIMSA-N 0 0 313.335 0.938 40 10 DCCBRN Nc1nc(N)c(/N=N/c2ccc(S(N)(=O)=O)cc2)c(N)n1 ZINC000018100776 182093499 /nfs/dbraw/zinc/09/34/99/182093499.db2.gz DNSOFHYVURNLJL-ISLYRVAYSA-N 0 0 308.327 0.286 40 10 DCCBRN Cc1cccc(N2C(=O)[N-]C(=O)C(=CNCC[NH+](C)C)C2=O)c1 ZINC000101364014 1175997017 /nfs/dbraw/zinc/99/70/17/1175997017.db2.gz 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