smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOc1ccc([C@H]2NC(=O)N[C@@](O)(C(F)(F)F)C2=C(O)c2cccs2)cc1OC ZINC000035808716 521273965 /nfs/dbraw/zinc/27/39/65/521273965.db2.gz VGDWHUJBLWFUFO-RKVPGOIHSA-N 0 2 444.431 3.259 40 0 IGABLN Cc1ccccc1N1C(=O)[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)C1=O ZINC000409280716 557046355 /nfs/dbraw/zinc/04/63/55/557046355.db2.gz BYOUOUGMRLCDDW-OYRHEFFESA-N 0 2 429.428 3.319 40 0 IGABLN O=C(O[C@H]1C(=O)N(c2ccc(F)cc2)C(=O)[C@H]1OC(=O)c1ccccc1)c1ccccc1 ZINC000409306162 557058760 /nfs/dbraw/zinc/05/87/60/557058760.db2.gz OLJMORHAIRUQJF-BGYRXZFFSA-N 0 2 433.391 3.150 40 0 IGABLN CC(=O)c1ccc(N2C(=O)C[C@H](c3c(C)[nH]n(-c4nc5ccccc5o4)c3=O)C2=O)cc1 ZINC000101983808 557128064 /nfs/dbraw/zinc/12/80/64/557128064.db2.gz YSNQOBOWKMCOLS-MRXNPFEDSA-N 0 2 430.420 3.277 40 0 IGABLN COc1ccc([C@H]2NC(=S)N[C@](O)(C(F)(F)F)C2=C(O)c2cccs2)cc1OC ZINC000011990805 557237956 /nfs/dbraw/zinc/23/79/56/557237956.db2.gz IANOFGIXLFMBEJ-JJRVBVJISA-N 0 2 446.472 3.034 40 0 IGABLN COc1ccc(S(=O)(=O)Nc2nnc(-c3ccccc3)s2)cc1N1CCCC1=O ZINC000225682884 557762809 /nfs/dbraw/zinc/76/28/09/557762809.db2.gz RJLUSMZWYWKWNQ-UHFFFAOYSA-N 0 2 430.511 3.141 40 0 IGABLN Cc1ccc(N2C(=O)CS[C@H]2c2ccc(OC(=O)C[C@@H]3SC(=O)NC3=O)cc2)cc1 ZINC000015057265 568893237 /nfs/dbraw/zinc/89/32/37/568893237.db2.gz NLZOCIKHPVFHGF-JXFKEZNVSA-N 0 2 442.518 3.421 40 0 IGABLN CCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@H]2c1ccc(OCC(=O)[O-])cc1 ZINC000261362504 569315595 /nfs/dbraw/zinc/31/55/95/569315595.db2.gz DMXKEPRTPXFOFT-LJQANCHMSA-O 0 2 425.490 3.075 40 0 IGABLN O=C(NC[C@H]1C[C@@H]2CC[N@H+]1C[C@@H]2C[NH+]1CCN(c2ccccc2)CC1)Nc1ccsc1 ZINC000008636245 569469591 /nfs/dbraw/zinc/46/95/91/569469591.db2.gz UPTTXDHMRVNACT-SXWKCWPCSA-N 0 2 439.629 3.402 40 0 biogenic,in-vitro IGABLN COc1ccc2c(c1)CC[NH+]=C2C[C@H]1CN(C(=O)c2c(C)noc2C)CC[C@H]1CC(=O)[O-] ZINC000049590445 291359094 /nfs/dbraw/zinc/35/90/94/291359094.db2.gz ABKOFVLNSQJLSD-WMZOPIPTSA-N 0 2 439.512 3.289 40 0 biogenic,in-vitro IGABLN COc1ccc(CNC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1OC ZINC000009859176 556314254 /nfs/dbraw/zinc/31/42/54/556314254.db2.gz WTFLCLWCZVLGMG-UHFFFAOYSA-N 0 2 432.523 3.496 40 0 IGABLN COc1cccc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c1 ZINC000040946195 556652457 /nfs/dbraw/zinc/65/24/57/556652457.db2.gz YBZORUZTZXTAJC-CYBMUJFWSA-N 0 2 433.511 3.359 40 0 IGABLN CCC(=O)N1CCc2nc3cc(C4CCN(C(=O)C5CCCCC5)CC4)[nH]n3c(=O)c2C1 ZINC000100242803 557254539 /nfs/dbraw/zinc/25/45/39/557254539.db2.gz VXIVFGNNWNBEBH-UHFFFAOYSA-N 0 2 439.560 3.016 40 0 IGABLN Cc1ccccc1CNc1cc(-c2cccc(OC(F)(F)F)c2)[nH+]c(NCC(=O)[O-])n1 ZINC000329024858 568809635 /nfs/dbraw/zinc/80/96/35/568809635.db2.gz PCIXRKFUQAZIFO-UHFFFAOYSA-N 0 2 432.402 3.303 40 0 IGABLN Cc1cccc2[nH+]c(C[C@@H]3C[C@@H](C(C)C)[C@H](CNC(=O)COCC(=O)[O-])C=C3C)[nH]c21 ZINC000072321019 291354701 /nfs/dbraw/zinc/35/47/01/291354701.db2.gz DMRPFADSWPITAR-FHWLQOOXSA-N 0 2 427.545 3.486 40 0 biogenic,in-vitro IGABLN Cc1cccc2[nH]c(C[C@@H]3C[C@@H](C(C)C)[C@H](CNC(=O)COCC(=O)[O-])C=C3C)[nH+]c21 ZINC000072321019 291354702 /nfs/dbraw/zinc/35/47/02/291354702.db2.gz DMRPFADSWPITAR-FHWLQOOXSA-N 0 2 427.545 3.486 40 0 biogenic,in-vitro IGABLN O=C(NC[C@H]1C[C@@H]2CC[N@@H+]1C[C@@H]2C[NH+]1CCN(c2ccc(F)cc2)CC1)c1ccccc1 ZINC000008635642 291361652 /nfs/dbraw/zinc/36/16/52/291361652.db2.gz QRTVVQHFSZPXSX-WRALFONMSA-N 0 2 436.575 3.088 40 0 biogenic,in-vitro IGABLN COc1ccc(NC(C)=O)cc1S(=O)(=O)Nc1ccc(C(=O)N2CCCCC2)cc1 ZINC000012485099 524675823 /nfs/dbraw/zinc/67/58/23/524675823.db2.gz FGCHYSSJOGXGQF-UHFFFAOYSA-N 0 2 431.514 3.081 40 0 IGABLN CC(C)[C@@H](NC(=O)c1ccc2c(c1)OCO2)c1cc(=O)n2[nH]c(C3CCOCC3)cc2n1 ZINC000100730012 557272279 /nfs/dbraw/zinc/27/22/79/557272279.db2.gz DXFDCJIXQMWJAH-JOCHJYFZSA-N 0 2 438.484 3.185 40 0 IGABLN COc1ccc(-c2nnc(NS(=O)(=O)c3ccc(N4CCCC4=O)cc3)s2)cc1 ZINC000223795853 557514587 /nfs/dbraw/zinc/51/45/87/557514587.db2.gz AMPZMPBVGJFTSH-UHFFFAOYSA-N 0 2 430.511 3.141 40 0 IGABLN COc1ccccc1CCC(=O)N1CCO[C@H](c2cccc(Nc3nncs3)n2)C1 ZINC000257226120 568677084 /nfs/dbraw/zinc/67/70/84/568677084.db2.gz FJEXEVISKAPMNJ-SFHVURJKSA-N 0 2 425.514 3.218 40 0 IGABLN CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(=O)CC)[C@@H]2c1ccc(C(=O)[O-])cc1 ZINC000261365683 568733786 /nfs/dbraw/zinc/73/37/86/568733786.db2.gz UPHNPXOGFRCUNN-FQEVSTJZSA-O 0 2 437.501 3.250 40 0 IGABLN O=C([O-])CNc1nc(Nc2ccc(C(F)(F)F)cc2Br)cc(C2CC2)[nH+]1 ZINC000329030301 568809742 /nfs/dbraw/zinc/80/97/42/568809742.db2.gz QCPKAEHVUSNOFB-UHFFFAOYSA-N 0 2 431.212 3.219 40 0 IGABLN CSc1ccc(C2=NN(C(C)=O)[C@@H]([NH2+][C@@H](Cc3c[nH]c4ccccc34)C(=O)[O-])C2)cc1 ZINC000008955205 569292568 /nfs/dbraw/zinc/29/25/68/569292568.db2.gz TZQYOCKPKRPKKM-FCHUYYIVSA-N 0 2 436.537 3.458 40 0 IGABLN O=C(NCc1ccc2c(c1)OCCO2)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000009859159 556314311 /nfs/dbraw/zinc/31/43/11/556314311.db2.gz CCNMSHACGHDKHG-UHFFFAOYSA-N 0 2 430.507 3.250 40 0 IGABLN COc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000033887811 556569146 /nfs/dbraw/zinc/56/91/46/556569146.db2.gz PMXMDADTIYYQPC-UHFFFAOYSA-N 0 2 444.962 3.324 40 0 IGABLN CC(C)C[C@H]([NH2+][C@@H](Cc1c[nH+]cn1Cc1cc(Cl)cc(Cl)c1)C(=O)[O-])C(=O)[O-] ZINC000001549629 556741875 /nfs/dbraw/zinc/74/18/75/556741875.db2.gz NTCCRGGIJNDEAB-IRXDYDNUSA-N 0 2 428.316 3.323 40 0 investigational IGABLN COc1ccc(N2C(=O)[C@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)C2=O)cc1 ZINC000409275400 557043829 /nfs/dbraw/zinc/04/38/29/557043829.db2.gz JEEKYQMYRVSOQI-OYRHEFFESA-N 0 2 445.427 3.020 40 0 IGABLN COc1ccccc1N1C(=O)[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)C1=O ZINC000409287375 557050984 /nfs/dbraw/zinc/05/09/84/557050984.db2.gz UOKYTFLQGNSLMY-OYRHEFFESA-N 0 2 445.427 3.020 40 0 IGABLN CCC(=O)N1CCc2nc3cc([C@H]4CCCN(C(=O)C5CCCCC5)C4)[nH]n3c(=O)c2C1 ZINC000100234563 557253383 /nfs/dbraw/zinc/25/33/83/557253383.db2.gz HFDUZHPXDNXGRI-KRWDZBQOSA-N 0 2 439.560 3.016 40 0 IGABLN COc1ccc(-c2nnc(NS(=O)(=O)c3ccc(N4CCCC4=O)c(C)c3)s2)cc1 ZINC000222765957 557384489 /nfs/dbraw/zinc/38/44/89/557384489.db2.gz SOHNDGCBOQEDPQ-UHFFFAOYSA-N 0 2 444.538 3.450 40 0 IGABLN COc1ccc(OC)c(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)c1 ZINC000016097097 556582805 /nfs/dbraw/zinc/58/28/05/556582805.db2.gz MUSZKJUTSYHJDU-UHFFFAOYSA-N 0 2 448.522 3.305 40 0 IGABLN CC(C)(C)C(=O)N1CCc2nc3cc([C@H]4CCCN(C(=O)C(C)(C)C)C4)[nH]n3c(=O)c2C1 ZINC000019081511 556696157 /nfs/dbraw/zinc/69/61/57/556696157.db2.gz QXIOBFYXJQTBSI-HNNXBMFYSA-N 0 2 441.576 3.118 40 0 IGABLN COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(Cl)c(O)c(Cl)c2)C1=O ZINC000409246821 557028219 /nfs/dbraw/zinc/02/82/19/557028219.db2.gz DWPYRXGQLGWZSJ-RIYZIHGNSA-N 0 2 436.251 3.239 40 0 IGABLN CCCC(=O)N1CCc2nc3cc([C@H]4CCCN(C(=O)C5CCCC5)C4)[nH]n3c(=O)c2C1 ZINC000100234495 557253239 /nfs/dbraw/zinc/25/32/39/557253239.db2.gz JUBBTXKEBDRRIO-KRWDZBQOSA-N 0 2 439.560 3.016 40 0 IGABLN CC(=O)N1CCc2nc3cc([C@H]4CCCC[N@@H+]4Cc4cccc(F)c4F)[n-]n3c(=O)c2C1 ZINC000100243026 557255014 /nfs/dbraw/zinc/25/50/14/557255014.db2.gz GYXKNLYBRNBCCJ-HXUWFJFHSA-N 0 2 441.482 3.345 40 0 IGABLN CC(=O)N1CCc2nc3cc([C@H]4CCCC[N@H+]4Cc4cccc(F)c4F)[n-]n3c(=O)c2C1 ZINC000100243026 557255019 /nfs/dbraw/zinc/25/50/19/557255019.db2.gz GYXKNLYBRNBCCJ-HXUWFJFHSA-N 0 2 441.482 3.345 40 0 IGABLN COc1cccc(CC(=O)N[C@H](c2cc(=O)n3[nH]c(C4CCOCC4)cc3n2)C(C)C)c1 ZINC000100730009 557272236 /nfs/dbraw/zinc/27/22/36/557272236.db2.gz YLZBKXPBYQZPJL-DEOSSOPVSA-N 0 2 438.528 3.394 40 0 IGABLN CCn1c2ccc(S(=O)(=O)Nc3nnc(SCC(C)C)s3)cc2sc1=O ZINC000225700562 557766480 /nfs/dbraw/zinc/76/64/80/557766480.db2.gz HPMSYPQNNDTHLZ-UHFFFAOYSA-N 0 2 430.602 3.483 40 0 IGABLN CN(CCC(=O)N1CCO[C@@H](c2cccc(Nc3nncs3)n2)C1)c1cccc(F)c1 ZINC000257227409 568677665 /nfs/dbraw/zinc/67/76/65/568677665.db2.gz FPDBFKSLXISWKM-GOSISDBHSA-N 0 2 442.520 3.242 40 0 IGABLN CCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@H]2c1ccc(OCC(=O)[O-])cc1 ZINC000261366399 568733825 /nfs/dbraw/zinc/73/38/25/568733825.db2.gz ZLORFVCBCRUXBP-HXUWFJFHSA-O 0 2 439.517 3.465 40 0 IGABLN COc1cccc(CNc2cc(-c3cccc(OC(F)(F)F)c3)[nH+]c(NCC(=O)[O-])n2)c1 ZINC000328995979 568808859 /nfs/dbraw/zinc/80/88/59/568808859.db2.gz JJPCISRSTFFGOQ-UHFFFAOYSA-N 0 2 448.401 3.003 40 0 IGABLN CCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@@H]2c1ccc(OCC(=O)[O-])cc1 ZINC000261362503 569315619 /nfs/dbraw/zinc/31/56/19/569315619.db2.gz DMXKEPRTPXFOFT-IBGZPJMESA-O 0 2 425.490 3.075 40 0 IGABLN COc1ccc([C@H]2NC(=S)N[C@@](O)(C(F)(F)F)C2=C(O)c2cccs2)cc1OC ZINC000001314441 556752562 /nfs/dbraw/zinc/75/25/62/556752562.db2.gz IANOFGIXLFMBEJ-VBQJREDUSA-N 0 2 446.472 3.034 40 0 IGABLN O=S(=O)(Nc1ncccn1)c1ccc(NS(=O)(=O)c2cccc3ccccc32)cc1 ZINC000019418671 556755463 /nfs/dbraw/zinc/75/54/63/556755463.db2.gz SHDPTVKWVDLADG-UHFFFAOYSA-N 0 2 440.506 3.231 40 0 IGABLN CC(=O)c1ccc(N2C(=O)C[C@H](c3c(C)[nH]n(-c4nc5ccccc5[nH]4)c3=O)C2=O)cc1 ZINC000101983979 557128050 /nfs/dbraw/zinc/12/80/50/557128050.db2.gz LYFZIHFPOQOWBW-MRXNPFEDSA-N 0 2 429.436 3.012 40 0 IGABLN CCOc1ccc([C@H]2NC(=O)N[C@](O)(C(F)(F)F)C2=C(O)c2cccs2)cc1OC ZINC000011614589 557230393 /nfs/dbraw/zinc/23/03/93/557230393.db2.gz VGDWHUJBLWFUFO-HDMKZQKVSA-N 0 2 444.431 3.259 40 0 IGABLN CCC(=O)N1CCc2nc3cc([C@@H]4CCCN(C(=O)C5CCCCC5)C4)[nH]n3c(=O)c2C1 ZINC000100234560 557253150 /nfs/dbraw/zinc/25/31/50/557253150.db2.gz HFDUZHPXDNXGRI-QGZVFWFLSA-N 0 2 439.560 3.016 40 0 IGABLN O=C(NC(=S)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(F)cc1 ZINC000003094463 562932431 /nfs/dbraw/zinc/93/24/31/562932431.db2.gz ZEAFGAQSNUWDLU-UHFFFAOYSA-N 0 2 436.515 3.210 40 0 IGABLN COc1ccc(C2(C(=O)N3CCCC[C@H]3c3[nH]ncc3S(C)(=O)=O)CCCC2)cc1 ZINC000257263802 568695001 /nfs/dbraw/zinc/69/50/01/568695001.db2.gz LRNCJFTZNQDNJN-SFHVURJKSA-N 0 2 431.558 3.387 40 0 IGABLN O=C1N[C@@H](c2ccc(C(F)(F)F)cc2)C(=C(O)c2cccnc2)[C@@](O)(C(F)(F)F)N1 ZINC000011859168 569302963 /nfs/dbraw/zinc/30/29/63/569302963.db2.gz PNXMQEFBAFLEDF-DVOMOZLQSA-N 0 2 433.308 3.204 40 0 IGABLN CC1=C[C@@H](CNC(=O)COCC(=O)[O-])[C@H](C(C)C)C[C@H]1Cc1[nH]c2ccc(F)cc2[nH+]1 ZINC000072320927 291354683 /nfs/dbraw/zinc/35/46/83/291354683.db2.gz DTKJIHWDCCORMF-BQFCYCMXSA-N 0 2 431.508 3.317 40 0 biogenic,in-vitro IGABLN COC(=O)c1c2c(sc1NS(=O)(=O)c1ccc(OC)c(NC(C)=O)c1)CCCC2 ZINC000223868439 557523056 /nfs/dbraw/zinc/52/30/56/557523056.db2.gz WLMHRUINWKQFNQ-UHFFFAOYSA-N 0 2 438.527 3.181 40 0 IGABLN Cc1nc(NS(C)(=O)=O)sc1C(=O)N1c2ccc(Br)cc2C[C@H]1C ZINC000225875860 557787997 /nfs/dbraw/zinc/78/79/97/557787997.db2.gz IIACJMXSFOXWDW-MRVPVSSYSA-N 0 2 430.349 3.177 40 0 IGABLN O=C(CN1C(=O)S/C(=C\c2cc(Cl)c(O)c(Cl)c2)C1=O)NC[C@@H]1CCCO1 ZINC000409217664 557331124 /nfs/dbraw/zinc/33/11/24/557331124.db2.gz RGJPMZYXGQRZTI-MBGMWABPSA-N 0 2 431.297 3.031 40 0 IGABLN COc1ccc(S(=O)(=O)Nc2nnc(SC)s2)cc1C(=O)N1CCCCCC1 ZINC000224506891 557614312 /nfs/dbraw/zinc/61/43/12/557614312.db2.gz UFQSKFREVBRCOW-UHFFFAOYSA-N 0 2 442.588 3.086 40 0 IGABLN COC(=O)c1c2c(sc1NS(=O)(=O)c1ccc3c(c1)sc(=O)n3C)CCCC2 ZINC000225675431 557761218 /nfs/dbraw/zinc/76/12/18/557761218.db2.gz WKGYMNSRLXYWOV-UHFFFAOYSA-N 0 2 438.552 3.128 40 0 IGABLN COc1ccc(C2(C(=O)N3CCCC[C@@H]3c3[nH]ncc3S(C)(=O)=O)CCCC2)cc1 ZINC000257263801 568694906 /nfs/dbraw/zinc/69/49/06/568694906.db2.gz LRNCJFTZNQDNJN-GOSISDBHSA-N 0 2 431.558 3.387 40 0 IGABLN COc1ccccc1CNc1cc(-c2cccc(OC(F)(F)F)c2)[nH+]c(NCC(=O)[O-])n1 ZINC000328978802 568808142 /nfs/dbraw/zinc/80/81/42/568808142.db2.gz GBMIOJJSUDWFSV-UHFFFAOYSA-N 0 2 448.401 3.003 40 0 IGABLN COc1ccc(-c2cc([C@H]3C[N@H+]4CC[C@H]3C[C@@H]4CNCc3ccccn3)n(C)n2)cc1OC ZINC000095252494 123391111 /nfs/dbraw/zinc/39/11/11/123391111.db2.gz PBOFHRFMHANGQL-BWAGFHJFSA-N 0 2 447.583 3.467 40 0 biogenic,in-vitro IGABLN CC1=C[C@@H](CNC(=O)COCC(=O)[O-])[C@H](C(C)C)C[C@H]1Cc1[nH+]c2ccccc2n1C ZINC000072320932 291354688 /nfs/dbraw/zinc/35/46/88/291354688.db2.gz JRDAHUAIZVVCGE-FHWLQOOXSA-N 0 2 427.545 3.188 40 0 biogenic,in-vitro IGABLN COc1ccc(OCCNC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1 ZINC000016516519 556613546 /nfs/dbraw/zinc/61/35/46/556613546.db2.gz HGFUUVSFEZPGEU-UHFFFAOYSA-N 0 2 432.523 3.366 40 0 IGABLN O=C1N[C@@H](c2ccc(C(F)(F)F)cc2)C(=C(O)c2cccnc2)[C@@](O)(C(F)(F)F)N1 ZINC000036083106 556713875 /nfs/dbraw/zinc/71/38/75/556713875.db2.gz PNXMQEFBAFLEDF-HEHGZKQESA-N 0 2 433.308 3.204 40 0 IGABLN CCCc1[nH]n(-c2nc3ccccc3[nH]2)c(=O)c1[C@@H]1CC(=O)N(CCc2ccccc2)C1=O ZINC000101984042 557127945 /nfs/dbraw/zinc/12/79/45/557127945.db2.gz WBMCKGBFBXDOFX-KRWDZBQOSA-N 0 2 443.507 3.492 40 0 IGABLN COc1ccc(S(=O)(=O)Nc2nnc(-c3ccccc3)s2)cc1C(=O)N1CCCC1 ZINC000223508422 557480502 /nfs/dbraw/zinc/48/05/02/557480502.db2.gz LPYOIVYVPHHAJD-UHFFFAOYSA-N 0 2 444.538 3.251 40 0 IGABLN COc1ccc(S(=O)(=O)Nc2nnc(SCC(C)C)s2)cc1N1CCCC1=O ZINC000225237047 557703468 /nfs/dbraw/zinc/70/34/68/557703468.db2.gz WHFNTKWHQZFOST-UHFFFAOYSA-N 0 2 442.588 3.222 40 0 IGABLN CCCOc1ccc(N2C(=O)NC(=O)C(=Cc3ccc4c(c3)C[C@H](C)O4)C2=O)cc1OC ZINC000010298976 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