smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCCCc1c(=O)c2c(OC)cc(OC)c(OC)c2oc1-c1ccc([O-])c(O)c1 ZINC000002014142 562925597 /nfs/dbraw/zinc/92/55/97/562925597.db2.gz YVBZPEUAWVSUKH-UHFFFAOYSA-N -1 3 428.481 5.020 1 10 IKCFHM [O-]c1ccc(Cl)cc1[C@@H]1C=C(c2ccc3c(c2)OCO3)N[C@H](c2ccc(Cl)cc2)N1 ZINC000002934317 562930812 /nfs/dbraw/zinc/93/08/12/562930812.db2.gz GRZGEYHQQBTIAR-CVDCTZTESA-N -1 3 441.314 5.402 1 10 IKCFHM O=C([O-])CCCCCCCCCc1ccc(Nc2c3ccccc3nc3ccccc32)cc1 ZINC000026847311 563037621 /nfs/dbraw/zinc/03/76/21/563037621.db2.gz OWWUVNCFQFKDSJ-UHFFFAOYSA-N -1 3 440.587 7.880 1 10 IKCFHM COc1ccc(N2C(=O)c3c(c([O-])cc(OC)c3C)[C@@H]2c2[nH]c3ccccc3c2C)cc1 ZINC000028950915 563069592 /nfs/dbraw/zinc/06/95/92/563069592.db2.gz MRSAMIOIFPIIMR-RUZDIDTESA-N -1 3 428.488 5.257 1 10 IKCFHM Cc1c(O)c([O-])cc2c1C(=O)C[C@@H]1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@@H](C)C(=O)C[C@]3(C)CC[C@]12C ZINC000040379417 563099504 /nfs/dbraw/zinc/09/95/04/563099504.db2.gz RKKYEEPDFKREFN-UXGSNJJMSA-N -1 3 438.608 6.088 1 10 IKCFHM O=C(c1ccc(-c2ccccn2)s1)N1N=C(c2cccnc2)C[C@@H]1c1c([O-])cccc1F ZINC000071334611 563162566 /nfs/dbraw/zinc/16/25/66/563162566.db2.gz VIRQSHPZGPOTDW-LJQANCHMSA-N -1 3 444.491 5.041 1 10 IKCFHM O=C(N[C@@H](c1ccc(Cl)cc1)c1c2c(ccc1[O-])oc1ccccc12)c1ccccc1 ZINC000072175067 563165304 /nfs/dbraw/zinc/16/53/04/563165304.db2.gz QNSCOCIBIDZNER-VWLOTQADSA-N -1 3 427.887 6.464 1 10 IKCFHM O=S(=O)([N-]c1ccccc1F)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@@H](c1ccc(F)cc1)N2 ZINC000101947393 557297007 /nfs/dbraw/zinc/29/70/07/557297007.db2.gz HEQWCUKWRYJVJE-AXHZCLLHSA-N -1 3 438.499 5.592 1 10 IKCFHM COc1cc2oc(-c3ccc([O-])c(O)c3)cc(=O)c2c2c1C[C@H]1C(C)(C)CCC[C@@]1(C)O2 ZINC000014825121 563015115 /nfs/dbraw/zinc/01/51/15/563015115.db2.gz DVUORASKJFBCTF-BKMJKUGQSA-N -1 3 436.504 5.400 1 10 biogenic,in-vitro IKCFHM O=S(=O)([N-]c1cccc(Nc2c3ccccc3nc3ccccc32)c1)c1ccccc1 ZINC000026842246 563037540 /nfs/dbraw/zinc/03/75/40/563037540.db2.gz RIAUYKGERIOXAG-UHFFFAOYSA-N -1 3 425.513 5.932 1 10 IKCFHM Cc1cc([C@H](NC(=O)COc2ccccc2)c2ccccc2Cl)c([O-])c2ncccc12 ZINC000040918417 563111767 /nfs/dbraw/zinc/11/17/67/563111767.db2.gz ZFPLFDYMSDERSK-HSZRJFAPSA-N -1 3 432.907 5.187 1 10 IKCFHM O=C(COc1ccccc1)N[C@@H](c1cccc(F)c1)c1cc(Cl)c2cccnc2c1[O-] ZINC000040933874 563112296 /nfs/dbraw/zinc/11/22/96/563112296.db2.gz INSYBMPTFWPKLG-QFIPXVFZSA-N -1 3 436.870 5.018 1 10 IKCFHM Cc1ccc(OCC(=O)N[C@H](c2ccccc2)c2cc(Cl)c3cccnc3c2[O-])cc1 ZINC000040934912 563112542 /nfs/dbraw/zinc/11/25/42/563112542.db2.gz PBEBMILMXGWHTQ-HSZRJFAPSA-N -1 3 432.907 5.187 1 10 IKCFHM O=NN1N=C(c2ccccc2[O-])C[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc(F)cc1 ZINC000073222414 563170709 /nfs/dbraw/zinc/17/07/09/563170709.db2.gz NIHNDJCKFIZRRV-JOCHJYFZSA-N -1 3 427.439 5.217 1 10 IKCFHM Cc1ccc(N2C(=O)c3ccccc3S[C@@H]2c2cc(Br)ccc2[O-])cc1 ZINC000073275780 563171679 /nfs/dbraw/zinc/17/16/79/563171679.db2.gz DTLXDHRKSABKSF-OAQYLSRUSA-N -1 3 426.335 5.914 1 10 IKCFHM COc1ccc([C@@H]2CC(c3c([O-])ccc4ccccc43)=NN2c2ccc(Cl)cc2)cc1 ZINC000096938906 563199897 /nfs/dbraw/zinc/19/98/97/563199897.db2.gz DONQYHFHBSVNMI-DEOSSOPVSA-N -1 3 428.919 6.563 1 10 IKCFHM COc1ccc(N2C(=O)c3c(c([O-])cc(OC)c3C)[C@H]2c2[nH]c3ccccc3c2C)cc1 ZINC000028950917 563069598 /nfs/dbraw/zinc/06/95/98/563069598.db2.gz MRSAMIOIFPIIMR-VWLOTQADSA-N -1 3 428.488 5.257 1 10 IKCFHM Cc1ccccc1[C@@H](NC(=O)COc1ccccc1)c1cc(Cl)c2cccnc2c1[O-] ZINC000040412062 563101893 /nfs/dbraw/zinc/10/18/93/563101893.db2.gz AICCFEAVYLIUQM-HSZRJFAPSA-N -1 3 432.907 5.187 1 10 IKCFHM O=C([O-])CCCCCCCCc1ccc(Nc2c3ccccc3nc3ccccc32)cc1 ZINC000040476731 563104072 /nfs/dbraw/zinc/10/40/72/563104072.db2.gz VOSBIUURNYAPBY-UHFFFAOYSA-N -1 3 426.560 7.489 1 10 IKCFHM Cc1ccc([C@H](NC(=O)COCc2ccccc2)c2cc(Cl)c3cccnc3c2[O-])cc1 ZINC000040919059 563112018 /nfs/dbraw/zinc/11/20/18/563112018.db2.gz XXEIIQNKCAMOGD-DEOSSOPVSA-N -1 3 446.934 5.325 1 10 IKCFHM COc1ccc(N(Cc2cc(Br)ccc2[O-])C(=O)Nc2ccccc2)cc1 ZINC000072175992 563165501 /nfs/dbraw/zinc/16/55/01/563165501.db2.gz HSQFPAAXIVDORB-UHFFFAOYSA-N -1 3 427.298 5.402 1 10 IKCFHM Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1[C@H](OC(=O)c1ccc([O-])cc1)CCC2(C)C ZINC000084688044 563176007 /nfs/dbraw/zinc/17/60/07/563176007.db2.gz MUNCXACQSGLKIZ-GOSISDBHSA-N -1 3 430.456 5.309 1 10 IKCFHM COc1ccc([C@H]2CC(c3c([O-])ccc4ccccc43)=NN2c2ccc(Cl)cc2)cc1 ZINC000096938907 563199863 /nfs/dbraw/zinc/19/98/63/563199863.db2.gz DONQYHFHBSVNMI-XMMPIXPASA-N -1 3 428.919 6.563 1 10 IKCFHM [O-]c1ccc(Cl)cc1[C@@H]1C=C(c2ccc3c(c2)OCO3)N[C@@H](c2ccc(Cl)cc2)N1 ZINC000002934315 562930772 /nfs/dbraw/zinc/93/07/72/562930772.db2.gz GRZGEYHQQBTIAR-WMZHIEFXSA-N -1 3 441.314 5.402 1 10 IKCFHM CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COC(=O)c1cc(O)c([O-])c(O)c1 ZINC000013513131 562991072 /nfs/dbraw/zinc/99/10/72/562991072.db2.gz RVBFYPXDIKAGGS-FLPKSHQQSA-N -1 3 442.596 7.106 1 10 IKCFHM CC(=O)Nc1ccc2c(c1)nc1ccccc1c2Nc1ccc(CCCCCC(=O)[O-])cc1 ZINC000026844730 563037640 /nfs/dbraw/zinc/03/76/40/563037640.db2.gz YNMIIJIJKVLKFQ-UHFFFAOYSA-N -1 3 441.531 6.278 1 10 IKCFHM [O-]c1ccc2ccccc2c1C1=NN(c2ccccc2)[C@@H](c2ccc(Br)cc2)C1 ZINC000028527309 563057063 /nfs/dbraw/zinc/05/70/63/563057063.db2.gz RQCCHCCWKWFKBM-HSZRJFAPSA-N -1 3 443.344 6.664 1 10 IKCFHM C[C@@H]1C[C@@H]2[C@@](C)(CC[C@]3(C)[C@]4(C)C=Cc5c(C=O)c([O-])c(O)cc5C4=CC[C@@]23C)CC1=O ZINC000040848336 563107801 /nfs/dbraw/zinc/10/78/01/563107801.db2.gz ZIHMKXOMCSCWJB-AHRBEJICSA-N -1 3 434.576 6.158 1 10 IKCFHM CN(CC(=O)N[C@H](c1cccc(F)c1)c1cc(Cl)c2cccnc2c1[O-])c1ccccc1 ZINC000040897636 563110652 /nfs/dbraw/zinc/11/06/52/563110652.db2.gz SCNAWHFIKKBCAN-HSZRJFAPSA-N -1 3 449.913 5.075 1 10 IKCFHM Cc1ccc([C@@H](NC(=O)COCc2ccccc2)c2cc(Cl)c3cccnc3c2[O-])cc1 ZINC000040919060 563112024 /nfs/dbraw/zinc/11/20/24/563112024.db2.gz XXEIIQNKCAMOGD-XMMPIXPASA-N -1 3 446.934 5.325 1 10 IKCFHM O=C(COc1ccccc1)N[C@H](c1ccccc1F)c1cc(Cl)c2cccnc2c1[O-] ZINC000040933287 563112209 /nfs/dbraw/zinc/11/22/09/563112209.db2.gz HQJSTRJMOYWSMG-JOCHJYFZSA-N -1 3 436.870 5.018 1 10 IKCFHM [O-]c1ccc(Cl)cc1[C@H]1C=C(c2ccc3c(c2)OCO3)N[C@H](c2ccc(Cl)cc2)N1 ZINC000002934313 562930781 /nfs/dbraw/zinc/93/07/81/562930781.db2.gz GRZGEYHQQBTIAR-XXBNENTESA-N -1 3 441.314 5.402 1 10 IKCFHM O=S(=O)(Cc1ccc(Nc2c3ccccc3nc3ccccc32)cc1)[N-]c1ccccn1 ZINC000026841748 563037548 /nfs/dbraw/zinc/03/75/48/563037548.db2.gz XYADFDBJIZKXBS-UHFFFAOYSA-N -1 3 440.528 5.469 1 10 IKCFHM CC(=O)c1cccc2c1C(=O)c1cc([O-])ccc1C2=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000027521381 563042746 /nfs/dbraw/zinc/04/27/46/563042746.db2.gz SXRWUGWJUQMCHC-WCWDXBQESA-N -1 3 446.375 5.839 1 10 IKCFHM Cc1ccccc1[C@H](NC(=O)COc1ccccc1)c1cc(Cl)c2cccnc2c1[O-] ZINC000040412059 563101907 /nfs/dbraw/zinc/10/19/07/563101907.db2.gz AICCFEAVYLIUQM-QHCPKHFHSA-N -1 3 432.907 5.187 1 10 IKCFHM [O-]c1ccc2cc1Oc1ccc(cc1)CCc1cc(O)c(O)c(c1)Oc1cccc(c1)CC2 ZINC000040872435 563109010 /nfs/dbraw/zinc/10/90/10/563109010.db2.gz HIUFZGUHHFBMHA-UHFFFAOYSA-N -1 3 440.495 6.272 1 10 IKCFHM CN(CC(=O)N[C@@H](c1cccc(F)c1)c1cc(Cl)c2cccnc2c1[O-])c1ccccc1 ZINC000040897633 563110672 /nfs/dbraw/zinc/11/06/72/563110672.db2.gz SCNAWHFIKKBCAN-QHCPKHFHSA-N -1 3 449.913 5.075 1 10 IKCFHM Cc1ccc([C@H](NC(=O)CN(C)c2ccccc2)c2cc(Cl)c3cccnc3c2[O-])cc1 ZINC000040899974 563110952 /nfs/dbraw/zinc/11/09/52/563110952.db2.gz LXYGEWKTQYLOOA-DEOSSOPVSA-N -1 3 445.950 5.244 1 10 IKCFHM [O-]c1c(O)cc(-c2nc3ccccc3c(NCc3ccc(Cl)c(Cl)c3)n2)cc1O ZINC000058650431 563145977 /nfs/dbraw/zinc/14/59/77/563145977.db2.gz KJFKTLDWAWVLEC-UHFFFAOYSA-N -1 3 428.275 5.333 1 10 IKCFHM O=C(c1ccccc1)c1ccccc1[N-]c1nc(NCc2cccs2)ncc1[N+](=O)[O-] ZINC000064499548 563153741 /nfs/dbraw/zinc/15/37/41/563153741.db2.gz NZHNEGCQCUDKOL-UHFFFAOYSA-N -1 3 431.477 5.033 1 10 IKCFHM O=C(c1ccc(-c2ccccn2)s1)N1N=C(c2cccnc2)C[C@H]1c1c([O-])cccc1F ZINC000071334609 563162534 /nfs/dbraw/zinc/16/25/34/563162534.db2.gz VIRQSHPZGPOTDW-IBGZPJMESA-N -1 3 444.491 5.041 1 10 IKCFHM O=C(N[C@H](c1ccc(Cl)cc1)c1c2c(ccc1[O-])oc1ccccc12)c1ccccc1 ZINC000072175068 563165293 /nfs/dbraw/zinc/16/52/93/563165293.db2.gz QNSCOCIBIDZNER-RUZDIDTESA-N -1 3 427.887 6.464 1 10 IKCFHM Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1[C@@H](OC(=O)c1ccc([O-])cc1)CCC2(C)C ZINC000084688045 563176011 /nfs/dbraw/zinc/17/60/11/563176011.db2.gz MUNCXACQSGLKIZ-SFHVURJKSA-N -1 3 430.456 5.309 1 10 IKCFHM O=S(=O)([N-]c1ccccc1F)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](c1ccc(F)cc1)N2 ZINC000016426215 556606535 /nfs/dbraw/zinc/60/65/35/556606535.db2.gz HEQWCUKWRYJVJE-GLDPYIMESA-N -1 3 438.499 5.592 1 10 IKCFHM CC(=O)Oc1ccc(O)c([O-])c1C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C ZINC000005813186 562944831 /nfs/dbraw/zinc/94/48/31/562944831.db2.gz TVYGOMSIBBSIKO-MLAGYPMBSA-N -1 3 440.624 7.711 1 10 IKCFHM Cc1ccc([C@@H](NC(=O)CN(C)c2ccccc2)c2cc(Cl)c3cccnc3c2[O-])cc1 ZINC000040899977 563110913 /nfs/dbraw/zinc/11/09/13/563110913.db2.gz LXYGEWKTQYLOOA-XMMPIXPASA-N -1 3 445.950 5.244 1 10 IKCFHM O=C(COc1ccccc1)N[C@@H](c1ccccc1F)c1cc(Cl)c2cccnc2c1[O-] ZINC000040933285 563112235 /nfs/dbraw/zinc/11/22/35/563112235.db2.gz HQJSTRJMOYWSMG-QFIPXVFZSA-N -1 3 436.870 5.018 1 10 IKCFHM CC(C)(C)CCOC(=O)N1CCc2c(Cl)c([O-])c(O)cc2[C@@H](c2ccc(O)cc2)C1 ZINC000045191800 563123698 /nfs/dbraw/zinc/12/36/98/563123698.db2.gz LDKMCSWVHZOYJI-GOSISDBHSA-N -1 3 433.932 5.020 1 10 IKCFHM COc1ccc(CCN(Cc2ccccc2)Cc2c([O-])ccc3c(=O)cc(C)oc32)cc1 ZINC000064479905 563153654 /nfs/dbraw/zinc/15/36/54/563153654.db2.gz VSFJYHQLWUBCAC-UHFFFAOYSA-N -1 3 429.516 5.061 1 10 IKCFHM O=C(Nc1ccccc1)N(Cc1cc(Br)ccc1[O-])c1ccc(Cl)cc1 ZINC000072177354 563166034 /nfs/dbraw/zinc/16/60/34/563166034.db2.gz VPMARWUJXGNSKO-UHFFFAOYSA-N -1 3 431.717 6.047 1 10 IKCFHM Cc1ccc(N2C(=O)c3ccccc3S[C@H]2c2cc(Br)ccc2[O-])cc1 ZINC000073275778 563171676 /nfs/dbraw/zinc/17/16/76/563171676.db2.gz DTLXDHRKSABKSF-NRFANRHFSA-N -1 3 426.335 5.914 1 10 IKCFHM COc1c(CC=C(C)C)c([O-])c2c(c1CC=C(C)C)O[C@@H](c1ccc(O)c(O)c1)CC2=O ZINC000014727539 291405749 /nfs/dbraw/zinc/40/57/49/291405749.db2.gz JYYYAFQRQMMXDY-JOCHJYFZSA-N -1 3 438.520 5.536 1 10 biogenic,in-vitro IKCFHM [O-]c1ccc2ccccc2c1C1=NN(c2ccccc2)[C@H](c2ccc(Br)cc2)C1 ZINC000028527311 563057039 /nfs/dbraw/zinc/05/70/39/563057039.db2.gz RQCCHCCWKWFKBM-QHCPKHFHSA-N -1 3 443.344 6.664 1 10 IKCFHM O=c1c2ccccc2oc(-c2ccc([O-])cc2)c1Cc1ccc(-c2ccc(O)c(O)c2)cc1 ZINC000040431189 563103589 /nfs/dbraw/zinc/10/35/89/563103589.db2.gz YMGDLFHMXJVBJO-UHFFFAOYSA-N -1 3 436.463 5.835 1 10 IKCFHM O=C(COc1ccccc1)N[C@H](c1cccc(F)c1)c1cc(Cl)c2cccnc2c1[O-] ZINC000040933876 563112307 /nfs/dbraw/zinc/11/23/07/563112307.db2.gz INSYBMPTFWPKLG-JOCHJYFZSA-N -1 3 436.870 5.018 1 10 IKCFHM [O-]c1c(O)cc(-c2nc3ccccc3c(Nc3ccc(OC(F)(F)F)cc3)n2)cc1O ZINC000058592004 563145638 /nfs/dbraw/zinc/14/56/38/563145638.db2.gz IRASDTREQJUPRQ-UHFFFAOYSA-N -1 3 429.354 5.056 1 10 IKCFHM CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\Cc1c([O-])c(O)ccc1OC(C)=O ZINC000014764756 571722564 /nfs/dbraw/zinc/72/25/64/571722564.db2.gz TVYGOMSIBBSIKO-DCVNSYBLSA-N -1 3 440.624 7.711 1 10 endogenous,in-man IKCFHM CC1(C)CCCN(Cc2c([O-])ccc3c2oc(N)c(-c2nc4ccccc4s2)c3=O)C1 ZINC000013656208 562999376 /nfs/dbraw/zinc/99/93/76/562999376.db2.gz LJOIDUOJWKRCJN-UHFFFAOYSA-N -1 3 435.549 5.222 1 10 IKCFHM CCCCCCc1c(=O)c2c(cc(OC)c(OC)c2OC)oc1-c1ccc([O-])c(O)c1 ZINC000013822657 563010153 /nfs/dbraw/zinc/01/01/53/563010153.db2.gz AGHLBKAXSXUIGE-UHFFFAOYSA-N -1 3 428.481 5.020 1 10 IKCFHM O=C([O-])c1ccc(NC(=O)Nc2ccc(Nc3c4ccccc4nc4ccccc43)cc2)cc1 ZINC000026841144 563037532 /nfs/dbraw/zinc/03/75/32/563037532.db2.gz LIEOYHCBHISIDW-UHFFFAOYSA-N -1 3 448.482 6.474 1 10 IKCFHM Cc1cc([C@@H](NC(=O)COc2ccccc2)c2ccccc2Cl)c([O-])c2ncccc12 ZINC000040918418 563111748 /nfs/dbraw/zinc/11/17/48/563111748.db2.gz ZFPLFDYMSDERSK-QHCPKHFHSA-N -1 3 432.907 5.187 1 10 IKCFHM Cc1ccc(OCC(=O)N[C@@H](c2ccccc2)c2cc(Cl)c3cccnc3c2[O-])cc1 ZINC000040934910 563112546 /nfs/dbraw/zinc/11/25/46/563112546.db2.gz PBEBMILMXGWHTQ-QHCPKHFHSA-N -1 3 432.907 5.187 1 10 IKCFHM CC(C)(C)CCOC(=O)N1CCc2c(Cl)c([O-])c(O)cc2[C@H](c2ccc(O)cc2)C1 ZINC000045191797 563123741 /nfs/dbraw/zinc/12/37/41/563123741.db2.gz LDKMCSWVHZOYJI-SFHVURJKSA-N -1 3 433.932 5.020 1 10 IKCFHM O=C(Nc1ccccc1)N(Cc1cc(Br)ccc1[O-])c1ccccc1Cl ZINC000072177353 563166014 /nfs/dbraw/zinc/16/60/14/563166014.db2.gz JJRADWMPGTVGRB-UHFFFAOYSA-N -1 3 431.717 6.047 1 10 IKCFHM