smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCC1=NN(c2ccc(F)cc2)C(=O)C1=CNC1CCCCC1 ZINC000012410847 201844812 /nfs/dbraw/zinc/84/48/12/201844812.db2.gz RQJGHZJRBSXDKT-LGMDPLHJSA-N 0 0 329.419 4.135 40 10 EICBRN Cc1cccc(N2C(=O)/C(=C\c3ccccc3O)SC2=S)c1 ZINC000020408169 202041580 /nfs/dbraw/zinc/04/15/80/202041580.db2.gz FTDSXLUNRYDRIS-XNTDXEJSSA-N 0 0 327.430 4.106 40 10 EICBRN CCc1ccc(N2C(=O)/C(=C\c3ccccc3O)SC2=S)cc1 ZINC000035038764 202285413 /nfs/dbraw/zinc/28/54/13/202285413.db2.gz NLJINJQCFYGSAD-LFIBNONCSA-N 0 0 341.457 4.360 40 10 EICBRN Cc1ccc(NC(=S)NCc2ccc(N3CCCCC3)cc2)cc1 ZINC000225415042 241852646 /nfs/dbraw/zinc/85/26/46/241852646.db2.gz AHRKVYSORIQFIJ-UHFFFAOYSA-N 0 0 339.508 4.472 40 10 EICBRN C[C@H]1CCCN(c2ccc(CNC(=O)NC3CCCCC3)cc2)C1 ZINC000225757591 242021623 /nfs/dbraw/zinc/02/16/23/242021623.db2.gz AMKBWLHAAHWVNI-INIZCTEOSA-N 0 0 329.488 4.055 40 10 EICBRN COc1ccc(-n2c(C)cc(C(=S)N3CCCCC3)c2C)cc1 ZINC000409204633 257875026 /nfs/dbraw/zinc/87/50/26/257875026.db2.gz CBQMUVBHAHCXBN-UHFFFAOYSA-N 0 0 328.481 4.264 40 10 EICBRN CCCN1C(=O)S/C(=C\c2ccc(N3CCCCC3)cc2)C1=O ZINC000408959740 517582328 /nfs/dbraw/zinc/58/23/28/517582328.db2.gz DZLWPUQYJANIFO-SSZFMOIBSA-N 0 0 330.453 4.123 40 10 EICBRN Nc1nn2c([nH]c(=O)cc2-c2ccccc2)c1N=Nc1ccc(F)cc1 ZINC000006864567 563589323 /nfs/dbraw/zinc/58/93/23/563589323.db2.gz HAEFZXAKPHHBEM-GHVJWSGMSA-N 0 0 348.341 4.239 40 10 EICBRN O=C1N=C(N2CCCCC2)S/C1=C\c1c(Cl)cccc1Cl ZINC000007701136 563611211 /nfs/dbraw/zinc/61/12/11/563611211.db2.gz YJYYKLGJXGHTIB-LCYFTJDESA-N 0 0 341.263 4.450 40 10 EICBRN CCc1ccc(C2(Cc3ccccc3)C(=O)c3ccccc3C2=O)nc1 ZINC000408733922 563633968 /nfs/dbraw/zinc/63/39/68/563633968.db2.gz RUOJJWNQSVVYJB-UHFFFAOYSA-N 0 0 341.410 4.204 40 10 EICBRN O=C1/C(=C\c2ccco2)N=C(c2ccc(F)cc2)N1c1ccccc1 ZINC000408753900 563641144 /nfs/dbraw/zinc/64/11/44/563641144.db2.gz OPLJLKJEHOGLSX-QGOAFFKASA-N 0 0 332.334 4.253 40 10 EICBRN O=C1/C(=C/c2ccccc2O)SC(=S)N1c1ccc(Cl)cc1 ZINC000009188511 563642103 /nfs/dbraw/zinc/64/21/03/563642103.db2.gz YFSHQPOFKHHBLF-ZROIWOOFSA-N 0 0 347.848 4.451 40 10 EICBRN Cc1ccc(/C=C2\SC(=S)N(CCc3ccccc3)C2=O)o1 ZINC000009188665 563642111 /nfs/dbraw/zinc/64/21/11/563642111.db2.gz CBQRDIJDQPDBJU-PTNGSMBKSA-N 0 0 329.446 4.032 40 10 EICBRN CN(CCCNC(=S)Nc1ccccc1Cl)c1ccccc1 ZINC000016243513 563806822 /nfs/dbraw/zinc/80/68/22/563806822.db2.gz VKBPDECENGQWOE-UHFFFAOYSA-N 0 0 333.888 4.153 40 10 EICBRN COC1=CC(=NNc2ccc(Br)cc2)C=C(C=O)C1=O ZINC000100099750 563982356 /nfs/dbraw/zinc/98/23/56/563982356.db2.gz RLOPGVGJLPHKFW-WUKNDPDISA-N 0 0 335.157 4.391 40 10 EICBRN COC(=O)C1=C(C)N(c2ccc(C)cc2)C(=O)/C1=C\c1ccc(C)cc1 ZINC000408770501 564007169 /nfs/dbraw/zinc/00/71/69/564007169.db2.gz YFZZNNUJXCRDPS-UYRXBGFRSA-N 0 0 347.414 4.181 40 10 EICBRN O=C1/C(=C\c2ccccc2F)SC(=S)N1CNc1ccccc1 ZINC000408822124 564007449 /nfs/dbraw/zinc/00/74/49/564007449.db2.gz FJLZAECTGDBYOY-XNTDXEJSSA-N 0 0 344.436 4.097 40 10 EICBRN O=[N+]([O-])c1ccc([C@@H]2Nc3cc([N+](=O)[O-])ccc3[C@H]3C=CC[C@@H]32)cc1 ZINC000005394877 564014007 /nfs/dbraw/zinc/01/40/07/564014007.db2.gz HVSGYSDFVTWWQQ-HFTRVMKXSA-N 0 0 337.335 4.330 40 10 EICBRN Fc1cccc(F)c1NC(=S)NCc1ccc(N2CCCC2)cc1 ZINC000225424408 564046563 /nfs/dbraw/zinc/04/65/63/564046563.db2.gz LTEBKWRZIIPQNO-UHFFFAOYSA-N 0 0 347.434 4.052 40 10 EICBRN Cc1ccc(NC(=S)NCc2ccc(N3CCCC3)cc2)cc1C ZINC000225422786 564046564 /nfs/dbraw/zinc/04/65/64/564046564.db2.gz IXMOBPRTWWWIQQ-UHFFFAOYSA-N 0 0 339.508 4.390 40 10 EICBRN CCN(CC)c1ccc(CNC(=O)CCc2ccccc2Cl)cc1 ZINC000225566067 564047866 /nfs/dbraw/zinc/04/78/66/564047866.db2.gz RKQIFRFTISWKCO-UHFFFAOYSA-N 0 0 344.886 4.435 40 10 EICBRN CCN(CCNC(=S)Nc1c(F)cccc1F)c1ccc(C)cc1 ZINC000225793584 564049749 /nfs/dbraw/zinc/04/97/49/564049749.db2.gz LXARAUQALIHAIS-UHFFFAOYSA-N 0 0 349.450 4.086 40 10 EICBRN CCCOC(=O)c1ccc(NN=C2C=C(C=O)C(=O)C(OC)=C2)cc1 ZINC000070462739 564063672 /nfs/dbraw/zinc/06/36/72/564063672.db2.gz DLXWUILNCZVFNR-FMQUCBEESA-N 0 0 342.351 4.196 40 10 EICBRN O=C1/C(=C/c2cc(Cl)ccc2O)SC(=S)N1c1ccccc1 ZINC000003030819 564065831 /nfs/dbraw/zinc/06/58/31/564065831.db2.gz PFQJCHWKBKNLBH-ZROIWOOFSA-N 0 0 347.848 4.451 40 10 EICBRN CC(C)(C)c1cccc2c1C(=O)c1c(O)c3ccccc3c(O)c1C2=O ZINC000005002851 564093199 /nfs/dbraw/zinc/09/31/99/564093199.db2.gz WEFKYJYVXZKGMN-UHFFFAOYSA-N 0 0 346.382 4.324 40 10 EICBRN O=[N+]([O-])c1ccc([C@H]2Nc3c(cccc3[N+](=O)[O-])[C@H]3C=CC[C@@H]32)cc1 ZINC000004714161 564125274 /nfs/dbraw/zinc/12/52/74/564125274.db2.gz YMVUKSQPEIRBPV-GRDNDAEWSA-N 0 0 337.335 4.330 40 10 EICBRN CCN1C(=O)/C(=C/c2ccc(-c3ccc(C#N)cc3)o2)SC1=S ZINC000107619891 564129700 /nfs/dbraw/zinc/12/97/00/564129700.db2.gz SRNPNLFFJLEPRO-DHDCSXOGSA-N 0 0 340.429 4.039 40 10 EICBRN Cc1ccc(O)c(/C=C2\SC(=S)N(c3ccccc3)C2=O)c1 ZINC000004673556 210242776 /nfs/dbraw/zinc/24/27/76/210242776.db2.gz LUWNXFPFLQBZEG-GDNBJRDFSA-N 0 0 327.430 4.106 40 10 EICBRN O=C1N=C(Nc2cccc3ccccc32)SC1=Cc1cccnc1 ZINC000008436647 201749574 /nfs/dbraw/zinc/74/95/74/201749574.db2.gz IGMNXVGAQOUCAN-BOPFTXTBSA-N 0 0 331.400 4.317 40 10 EICBRN O=C1OC(c2cccs2)=C/C1=C\c1ccc(Br)cc1 ZINC000033326632 202258149 /nfs/dbraw/zinc/25/81/49/202258149.db2.gz YPLXUTJIHAAQAI-DHZHZOJOSA-N 0 0 333.206 4.492 40 10 EICBRN Cc1conc1N[C@H](c1cccs1)c1ccc2cccnc2c1O ZINC000000038288 201425537 /nfs/dbraw/zinc/42/55/37/201425537.db2.gz LEOQDIYGKYAGMA-INIZCTEOSA-N 0 0 337.404 4.500 40 10 aggregator EICBRN CCN(CC)c1ccc(CNC(=O)c2ccccc2SC)cc1 ZINC000193743744 240291953 /nfs/dbraw/zinc/29/19/53/240291953.db2.gz YVWZXWKSDNVRMI-UHFFFAOYSA-N 0 0 328.481 4.185 40 10 EICBRN CCN(CCNC(=S)Nc1ccc(C)c(C)c1)c1ccc(C)cc1 ZINC000225792424 242039564 /nfs/dbraw/zinc/03/95/64/242039564.db2.gz JPIMYYWXUVSUOU-UHFFFAOYSA-N 0 0 341.524 4.425 40 10 EICBRN Nc1ccc(CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1 ZINC000020185818 212109517 /nfs/dbraw/zinc/10/95/17/212109517.db2.gz AUZHXMKYSKSZOE-UHFFFAOYSA-N 0 0 328.721 4.122 40 10 EICBRN Cc1ccc(NN=C(c2nc3ccccc3[nH]2)C2=NC(=O)CS2)cc1 ZINC000104298967 204104206 /nfs/dbraw/zinc/10/42/06/204104206.db2.gz MOOTYKWSLGHWLW-KJXVGZKYSA-N 0 0 349.419 4.368 40 10 EICBRN Cc1ccc(CN2C(=O)/C(=C/c3ccccc3O)SC2=S)cc1 ZINC000409051070 257881516 /nfs/dbraw/zinc/88/15/16/257881516.db2.gz ICGWGYXHUARRMI-YBEGLDIGSA-N 0 0 341.457 4.102 40 10 EICBRN Cc1ccc(C2=C/C(=C3/C=C(c4ccc(C)cc4)OC3=O)C(=O)O2)cc1 ZINC000408725424 563625119 /nfs/dbraw/zinc/62/51/19/563625119.db2.gz OWIYLWVXVBSSRG-ISLYRVAYSA-N 0 0 344.366 4.096 40 10 EICBRN CC1CCN(C2=NC(=O)/C(=C/c3c(F)cccc3Cl)S2)CC1 ZINC000009188873 563642229 /nfs/dbraw/zinc/64/22/29/563642229.db2.gz QPPSCKPPCFICPV-ZROIWOOFSA-N 0 0 338.835 4.181 40 10 EICBRN COc1ccc(/N=N/c2c(C)nc(N)nc2-c2ccccc2)c(OC)c1 ZINC000100404767 563982602 /nfs/dbraw/zinc/98/26/02/563982602.db2.gz JIDLKYXCIINJHR-WCWDXBQESA-N 0 0 349.394 4.467 40 10 EICBRN Oc1ccccc1N[C@@H](c1cccnc1)c1ccc2cccnc2c1O ZINC000000189738 564005999 /nfs/dbraw/zinc/00/59/99/564005999.db2.gz XUQHRWDMEIFJHR-IBGZPJMESA-N 0 0 343.386 4.243 40 10 EICBRN CCOC(=O)C1=C(C)N(CC(C)C)C(=O)/C1=C\c1cccc(Cl)c1 ZINC000408896476 564007858 /nfs/dbraw/zinc/00/78/58/564007858.db2.gz YWCINBBHNOMBHJ-YBEGLDIGSA-N 0 0 347.842 4.059 40 10 EICBRN COc1ccc(/C=C2\C=C(c3cc(C)ccc3C)OC2=O)c(OC)c1 ZINC000409058128 564009278 /nfs/dbraw/zinc/00/92/78/564009278.db2.gz RNUUCAKVQAMELD-MHWRWJLKSA-N 0 0 336.387 4.302 40 10 EICBRN COc1ccc(N2N=C(C)C(=C(C)Nc3ccc(C)cc3C)C2=O)cc1 ZINC000112114261 564018204 /nfs/dbraw/zinc/01/82/04/564018204.db2.gz ZHRUNAZGLJPHOX-HKWRFOASSA-N 0 0 349.434 4.421 40 10 EICBRN O=C1/C(=C\c2cccs2)SC(=S)N1c1cccc([N+](=O)[O-])c1 ZINC000113830391 564019710 /nfs/dbraw/zinc/01/97/10/564019710.db2.gz VAJMEAUDCNUKCZ-XYOKQWHBSA-N 0 0 348.430 4.062 40 10 EICBRN CCOc1ccc(C(=O)NCc2ccc(N(CC)CC)cc2)cc1C ZINC000223005295 564038744 /nfs/dbraw/zinc/03/87/44/564038744.db2.gz AEDXKXADFQSLBI-UHFFFAOYSA-N 0 0 340.467 4.170 40 10 EICBRN CC1=CC(C)(C)N(C(C)C)c2ccc(C=C3SC(=O)NC3=O)cc21 ZINC000223481971 564040194 /nfs/dbraw/zinc/04/01/94/564040194.db2.gz LYDLEVAZENYRLX-CXUHLZMHSA-N 0 0 342.464 4.421 40 10 EICBRN CCN1c2ccc(C=C3SC(=O)NC3=O)cc2[C@@H](C)CC1(C)C ZINC000223532146 564040322 /nfs/dbraw/zinc/04/03/22/564040322.db2.gz KDBZSMZWDAZKBC-ZRRZQRFHSA-N 0 0 330.453 4.123 40 10 EICBRN CCN(CC)c1ccc(CNC(=O)Cc2cccc(Cl)c2)cc1 ZINC000225582902 564048051 /nfs/dbraw/zinc/04/80/51/564048051.db2.gz IYXDGFWWCJWRFR-UHFFFAOYSA-N 0 0 330.859 4.045 40 10 EICBRN C[C@@H](NC(=S)Nc1ccc(F)cc1)c1ccc(N2CCCC2)cc1 ZINC000225694509 564049469 /nfs/dbraw/zinc/04/94/69/564049469.db2.gz QWZJDBNJFQALFL-CQSZACIVSA-N 0 0 343.471 4.474 40 10 EICBRN CC1=NN(c2ccccc2)C(=O)/C1=C/c1ccccc1Br ZINC000058821959 564050375 /nfs/dbraw/zinc/05/03/75/564050375.db2.gz IJEXZPBIOQRIGN-RVDMUPIBSA-N 0 0 341.208 4.255 40 10 EICBRN Cc1ccc(C(=O)NCc2ccc(N3CCC[C@H](C)C3)cc2)c(C)c1 ZINC000260800775 564052632 /nfs/dbraw/zinc/05/26/32/564052632.db2.gz WXSYUWKGUUKPEM-KRWDZBQOSA-N 0 0 336.479 4.470 40 10 EICBRN O=C1/C(=C/N2CCCCC2)SC(=S)N1c1ccccc1Cl ZINC000034107317 202272414 /nfs/dbraw/zinc/27/24/14/202272414.db2.gz ADRBZCWOWWMNCQ-RAXLEYEMSA-N 0 0 338.885 4.032 40 10 EICBRN Fc1ccccc1NC(=S)NCc1ccc(N2CCCCC2)cc1 ZINC000225416157 241852958 /nfs/dbraw/zinc/85/29/58/241852958.db2.gz AGQVZZLKTAOAIH-UHFFFAOYSA-N 0 0 343.471 4.303 40 10 EICBRN C[C@@H](NC(=S)Nc1ccccc1F)c1ccc(N2CCCC2)cc1 ZINC000225694461 241990701 /nfs/dbraw/zinc/99/07/01/241990701.db2.gz XXQDYCDTNHJLCR-CQSZACIVSA-N 0 0 343.471 4.474 40 10 EICBRN C[C@H](NC(=O)Cc1cccs1)c1ccc(N2CCC(C)CC2)cc1 ZINC000225862109 242066445 /nfs/dbraw/zinc/06/64/45/242066445.db2.gz NOWQPIBPYIQBKM-INIZCTEOSA-N 0 0 342.508 4.404 40 10 EICBRN CCC(=O)C(=O)C[C@@H]1CC(c2ccco2)=Nc2ccccc2S1 ZINC000005757891 201662834 /nfs/dbraw/zinc/66/28/34/201662834.db2.gz SMYDALQQBZQYRY-LBPRGKRZSA-N 0 0 327.405 4.203 40 10 EICBRN Cc1cccc2oc3cc(O)c4c(c3c21)C(=O)c1ccccc1C4=O ZINC000015109887 203284094 /nfs/dbraw/zinc/28/40/94/203284094.db2.gz IQULIHQTQQBXAN-UHFFFAOYSA-N 0 0 328.323 4.375 40 10 EICBRN Brc1ccc(/N=N/c2ccc(Br)cn2)nc1 ZINC000101660949 204018236 /nfs/dbraw/zinc/01/82/36/204018236.db2.gz BJKPIZCVWGQFAF-FOCLMDBBSA-N 0 0 341.994 4.417 40 10 EICBRN CC(NCc1ccccc1Cl)=C1C(=O)N(c2ccccc2)N=C1C ZINC000103916311 257868724 /nfs/dbraw/zinc/86/87/24/257868724.db2.gz PTVRUBYCUOLKEG-AQTBWJFISA-N 0 0 339.826 4.126 40 10 EICBRN O=[N+]([O-])c1cc(Cl)c2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1cccnc1)N2 ZINC000409168040 257876357 /nfs/dbraw/zinc/87/63/57/257876357.db2.gz KVPUIJDUJNNGDH-IOASZLSFSA-N 0 0 327.771 4.470 40 10 EICBRN COc1ccc(N2CCO[C@@H]2c2ccn(-c3cccc(F)c3)c2)cc1 ZINC000216728241 536707231 /nfs/dbraw/zinc/70/72/31/536707231.db2.gz LVABVUFFNPOBNM-HXUWFJFHSA-N 0 0 338.382 4.160 40 10 EICBRN CC(=O)Nc1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](c1ccccc1[N+](=O)[O-])N2 ZINC000000264269 563268621 /nfs/dbraw/zinc/26/86/21/563268621.db2.gz VNKSNXSXZRIHGM-BXTJHSDWSA-N 0 0 349.390 4.380 40 10 EICBRN CN1C(=S)C2=C(c3ccccc3)N(C)C(=S)C2=C1c1ccccc1 ZINC000001617356 563397127 /nfs/dbraw/zinc/39/71/27/563397127.db2.gz GENXCIUDVJPPNH-UHFFFAOYSA-N 0 0 348.496 4.355 40 10 EICBRN Cn1cc(/C=C2\SC(=S)N(C(C)(C)C)C2=O)c2ccccc21 ZINC000005371521 563528803 /nfs/dbraw/zinc/52/88/03/563528803.db2.gz CBITVZGLLWXQER-ZROIWOOFSA-N 0 0 330.478 4.178 40 10 EICBRN CN(C)c1ccc([C@@H]2CC(c3ccc4ccccc4c3O)=NN2)cc1 ZINC000005581071 563541065 /nfs/dbraw/zinc/54/10/65/563541065.db2.gz JVMLUKSHUAKZLI-IBGZPJMESA-N 0 0 331.419 4.050 40 10 EICBRN COc1ccc(C2=C/C(=C\c3ccc(OC(C)C)cc3)C(=O)O2)cc1 ZINC000408741035 563639956 /nfs/dbraw/zinc/63/99/56/563639956.db2.gz GOJZNCZSACJSFT-SFQUDFHCSA-N 0 0 336.387 4.464 40 10 EICBRN C[C@@H](c1ccccc1)N1C(=O)/C(=C/c2ccccc2O)SC1=S ZINC000009188688 563642137 /nfs/dbraw/zinc/64/21/37/563642137.db2.gz XJEQPEROMWGUBT-IEMQHYRPSA-N 0 0 341.457 4.355 40 10 EICBRN CC1=NN(c2cccc(Br)c2)C(=O)/C1=C\c1cccs1 ZINC000013477266 563699520 /nfs/dbraw/zinc/69/95/20/563699520.db2.gz ZJNOOXIRRDXXPA-ZROIWOOFSA-N 0 0 347.237 4.317 40 10 EICBRN O=C(/C=C/c1ccc(F)cc1)NCc1ccc(N2CCCCC2)cc1 ZINC000013668378 563708294 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CCOc1ccc(N2C(=O)/C(=C\c3ccc(C)o3)SC2=S)cc1 ZINC000005959357 564014364 /nfs/dbraw/zinc/01/43/64/564014364.db2.gz WTRODHQFMRVGPS-XNTDXEJSSA-N 0 0 345.445 4.393 40 10 EICBRN Cc1ccc(/C=C/C(=O)NCc2ccc(N3CCCCC3)cc2)cc1 ZINC000010113099 564017084 /nfs/dbraw/zinc/01/70/84/564017084.db2.gz BEYITULFOAVEQK-SDNWHVSQSA-N 0 0 334.463 4.315 40 10 EICBRN CCCC1=NN(c2ccc(F)cc2)C(=O)/C1=C(/C)NC1CCCC1 ZINC000112110858 564018161 /nfs/dbraw/zinc/01/81/61/564018161.db2.gz WJYNLTYOALCLOR-AQTBWJFISA-N 0 0 329.419 4.135 40 10 EICBRN COc1ccc(N2N=C(C)/C(=C(\C)NC3CCCCCC3)C2=O)cc1 ZINC000112113071 564018171 /nfs/dbraw/zinc/01/81/71/564018171.db2.gz GZMSFESWJWZIRU-RGEXLXHISA-N 0 0 341.455 4.004 40 10 EICBRN Cc1ccc(COc2ccccc2C=C2SC(=S)NC2=O)cc1 ZINC000015055777 564023954 /nfs/dbraw/zinc/02/39/54/564023954.db2.gz DZFGYKHJPFXPBH-YBEGLDIGSA-N 0 0 341.457 4.063 40 10 EICBRN C[C@H](NC(=S)Nc1ccc(F)cc1)c1ccc(N2CCCC2)cc1 ZINC000225694533 564049467 /nfs/dbraw/zinc/04/94/67/564049467.db2.gz QWZJDBNJFQALFL-AWEZNQCLSA-N 0 0 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