smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[N@H+](CC1CCN(c2cccc[nH+]2)CC1)[C@@H](C)C(=O)NCCCOC ZINC000160019351 546001438 /nfs/dbraw/zinc/00/14/38/546001438.db2.gz IBXOTSPTZLSMJZ-KRWDZBQOSA-N 0 2 362.518 2.161 20 70 FEIDLN CC[N@H+](CC1CCN(c2cccc[nH+]2)CC1)[C@@H](C)C(=O)NC[C@@H]1CCCO1 ZINC000160051348 546003492 /nfs/dbraw/zinc/00/34/92/546003492.db2.gz HNXOGTMJNQKKNI-HKUYNNGSSA-N 0 2 374.529 2.304 20 70 FEIDLN Cc1cc(F)ccc1N1CC(=O)C(C(=O)N[C@@H]2c3ccccc3C[C@H]2O)=N1 ZINC000160828342 546076253 /nfs/dbraw/zinc/07/62/53/546076253.db2.gz WOSRFZXNWJZLHP-SJLPKXTDSA-N 0 2 367.380 2.414 20 70 FEIDLN CCC[C@@H](C)c1cc(NS(=O)(=O)c2cc(C(=O)OC)n(C)c2)[nH]n1 ZINC000159867619 545987653 /nfs/dbraw/zinc/98/76/53/545987653.db2.gz QRDSQCPIPDUXHU-SNVBAGLBSA-N 0 2 354.432 2.239 20 70 FEIDLN CCS(=O)(=O)c1cccc(S(=O)(=O)Nc2ccnn2C(C)C)c1 ZINC000159514936 326933973 /nfs/dbraw/zinc/93/39/73/326933973.db2.gz CNZQYQYYXCULMJ-UHFFFAOYSA-N 0 2 357.457 2.058 20 70 FEIDLN Cn1cnc(S(=O)(=O)Nc2nnc(-c3ccsc3)s2)c1Cl ZINC000159924537 326947167 /nfs/dbraw/zinc/94/71/67/326947167.db2.gz QHPSGEWCSIKRFO-UHFFFAOYSA-N 0 2 361.861 2.454 20 70 FEIDLN O=S(=O)(Nc1ccn(CC(F)(F)F)n1)c1ccc2c(c1)OCCO2 ZINC000160254844 546022533 /nfs/dbraw/zinc/02/25/33/546022533.db2.gz FDBHWCJLTPYYLR-UHFFFAOYSA-N 0 2 363.317 2.017 20 70 FEIDLN CC(=O)Nc1ccccc1C[NH2+]C[C@@H](O)C[N@@H+]1CCc2ccccc2C1 ZINC000160252289 546022607 /nfs/dbraw/zinc/02/26/07/546022607.db2.gz IROMNQWQYPXLLH-HXUWFJFHSA-N 0 2 353.466 2.154 20 70 FEIDLN COc1ccc(S(=O)(=O)Nc2ccn(CC(F)(F)F)n2)cc1OC ZINC000160263402 546024182 /nfs/dbraw/zinc/02/41/82/546024182.db2.gz XCYNNSXMGFROQM-UHFFFAOYSA-N 0 2 365.333 2.263 20 70 FEIDLN Cc1ccc(C)c([C@@H]2CCCN2C(=O)c2c[nH]c3nc(=O)[nH]c(=O)c-3c2)c1 ZINC000160684211 546062257 /nfs/dbraw/zinc/06/22/57/546062257.db2.gz CCBGCNMPKFDSNP-INIZCTEOSA-N 0 2 364.405 2.206 20 70 FEIDLN Cc1ccc(C)c([C@H]2CCCN2C(=O)c2c[nH]c3nc(=O)[nH]c(=O)c-3c2)c1 ZINC000160684348 326973761 /nfs/dbraw/zinc/97/37/61/326973761.db2.gz CCBGCNMPKFDSNP-MRXNPFEDSA-N 0 2 364.405 2.206 20 70 FEIDLN O=S(=O)(CCOc1ccc(F)cc1)Nc1ccn(CC(F)(F)F)n1 ZINC000160237349 546019996 /nfs/dbraw/zinc/01/99/96/546019996.db2.gz FICWJNDCPTWNDT-UHFFFAOYSA-N 0 2 367.324 2.405 20 70 FEIDLN CCCCN(C)C(=O)c1ccccc1S(=O)(=O)Nc1nncs1 ZINC000160551565 546051050 /nfs/dbraw/zinc/05/10/50/546051050.db2.gz XXERBWXNKUTCTM-UHFFFAOYSA-N 0 2 354.457 2.211 20 70 FEIDLN CN(C)c1ccc(Br)c(S(=O)(=O)Nc2ccnn2C)c1 ZINC000159590033 326936271 /nfs/dbraw/zinc/93/62/71/326936271.db2.gz UCYLRIOWKRLOBS-UHFFFAOYSA-N 0 2 359.249 2.049 20 70 FEIDLN COC(=O)c1cc(S(=O)(=O)Nc2nccc3sccc32)cn1C ZINC000160910398 326982011 /nfs/dbraw/zinc/98/20/11/326982011.db2.gz VKOTWBNDNQQFTQ-UHFFFAOYSA-N 0 2 351.409 2.222 20 70 FEIDLN CCCCc1cc(NS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)[nH]n1 ZINC000159960868 545994370 /nfs/dbraw/zinc/99/43/70/545994370.db2.gz NGHPBBVHONWOEC-UHFFFAOYSA-N 0 2 362.455 2.462 20 70 FEIDLN CCOC(=O)[C@@H]1CC[C@H](NC(=O)C2=NN(c3ccc(F)cc3)CC2=O)C1 ZINC000160592529 326970638 /nfs/dbraw/zinc/97/06/38/326970638.db2.gz DDKAAACLFHMALM-YPMHNXCESA-N 0 2 361.373 2.179 20 70 FEIDLN CN(C)C(=O)c1cc(S(=O)(=O)Nc2nccc3sccc32)cn1C ZINC000160918039 326981907 /nfs/dbraw/zinc/98/19/07/326981907.db2.gz HODDYOJBNOPHHQ-UHFFFAOYSA-N 0 2 364.452 2.137 20 70 FEIDLN CCOc1ccc(S(=O)(=O)Nc2ccn(C)n2)cc1Br ZINC000160968091 326983650 /nfs/dbraw/zinc/98/36/50/326983650.db2.gz ZGDWQHZKKCYYCP-UHFFFAOYSA-N 0 2 360.233 2.382 20 70 FEIDLN CC[NH+](C)CCNC(=O)N[C@H]1CC[N@H+](C)[C@@H]1c1ccc(Cl)c(F)c1 ZINC000160133709 546010104 /nfs/dbraw/zinc/01/01/04/546010104.db2.gz PIAOWEHPBQCQQJ-JKSUJKDBSA-N 0 2 356.873 2.475 20 70 FEIDLN Cc1cc(NS(=O)(=O)c2cc(N(C)C)ccc2Br)n(C)n1 ZINC000159582444 326935910 /nfs/dbraw/zinc/93/59/10/326935910.db2.gz URFIDZAALGYSFF-UHFFFAOYSA-N 0 2 373.276 2.358 20 70 FEIDLN COC(=O)c1ccc(S(=O)(=O)Nc2ccn(CC(F)(F)F)n2)cc1 ZINC000160216077 326957630 /nfs/dbraw/zinc/95/76/30/326957630.db2.gz VEPJDBIVVYKIPC-UHFFFAOYSA-N 0 2 363.317 2.033 20 70 FEIDLN Cc1nc2cc(=O)[nH]n2c(C)c1CCC(=O)Nc1nnc(C(F)F)s1 ZINC000161092125 326987756 /nfs/dbraw/zinc/98/77/56/326987756.db2.gz CLNLSKDEUGIREF-UHFFFAOYSA-N 0 2 368.369 2.412 20 70 FEIDLN COc1ccc(NS(=O)(=O)c2cnn(Cc3ccccc3)c2)c(C)n1 ZINC000160682959 546062832 /nfs/dbraw/zinc/06/28/32/546062832.db2.gz LYFVKXMPNXHCPB-UHFFFAOYSA-N 0 2 358.423 2.444 20 70 FEIDLN Cc1n[nH]cc1NS(=O)(=O)c1cc(N(C)C)ccc1Br ZINC000159746158 326940759 /nfs/dbraw/zinc/94/07/59/326940759.db2.gz GOGKZMIIPMNRAM-UHFFFAOYSA-N 0 2 359.249 2.347 20 70 FEIDLN Cc1cccc(C)c1OC[C@@H](NC(=O)c1nc(=O)[nH][nH]1)c1ccccc1 ZINC000160356349 326962520 /nfs/dbraw/zinc/96/25/20/326962520.db2.gz QIUGMQXGNKUZDD-OAHLLOKOSA-N 0 2 352.394 2.265 20 70 FEIDLN Cc1cc(F)ccc1N1CC(=O)C(C(=O)NCc2ccccc2CO)=N1 ZINC000160933247 326982644 /nfs/dbraw/zinc/98/26/44/326982644.db2.gz FFOYDKWZXGCIDU-UHFFFAOYSA-N 0 2 355.369 2.448 20 70 FEIDLN CCC[C@H](C)c1cc(NS(=O)(=O)c2ccc(C(=O)NC)cc2)[nH]n1 ZINC000159884518 545988467 /nfs/dbraw/zinc/98/84/67/545988467.db2.gz FYPAXAILURYJJF-NSHDSACASA-N 0 2 350.444 2.474 20 70 FEIDLN CCS(=O)(=O)c1cccc(S(=O)(=O)Nc2ccc(Cl)cn2)c1 ZINC000159656238 326938176 /nfs/dbraw/zinc/93/81/76/326938176.db2.gz CNPULNSSMHQXKD-UHFFFAOYSA-N 0 2 360.844 2.329 20 70 FEIDLN Cc1cc(C[C@@H](C)NC(=O)C2=NN(c3ccc(F)cc3C)CC2=O)[nH]n1 ZINC000161181664 326990872 /nfs/dbraw/zinc/99/08/72/326990872.db2.gz QUUQFJJWKGNIRE-LLVKDONJSA-N 0 2 357.389 2.418 20 70 FEIDLN COC(=O)c1cccc(S(=O)(=O)Nc2ccn(CC(F)(F)F)n2)c1 ZINC000160240214 326958473 /nfs/dbraw/zinc/95/84/73/326958473.db2.gz UFSAVBSIDBAATJ-UHFFFAOYSA-N 0 2 363.317 2.033 20 70 FEIDLN Cc1[nH+]ccn1CCC[N@@H+](C)[C@H]1CC(=O)N(c2ccc(F)cc2F)C1=O ZINC000160259444 546023502 /nfs/dbraw/zinc/02/35/02/546023502.db2.gz GRTCFLGQBIREHB-INIZCTEOSA-N 0 2 362.380 2.124 20 70 FEIDLN COc1ccc(S(=O)(=O)Nc2ccn(CC(F)(F)F)n2)cc1F ZINC000160273769 326959988 /nfs/dbraw/zinc/95/99/88/326959988.db2.gz HRHNHYHXCZAAOO-UHFFFAOYSA-N 0 2 353.297 2.394 20 70 FEIDLN CCN(CC)C(=O)c1ccc(S(=O)(=O)Nc2cc(C)n(C)n2)cc1 ZINC000161502064 327001170 /nfs/dbraw/zinc/00/11/70/327001170.db2.gz SFJHQNQFBRDYDU-UHFFFAOYSA-N 0 2 350.444 2.011 20 70 FEIDLN C[C@H](CNC(=O)N(C)Cc1nc(=O)c2sccc2[nH]1)c1nccs1 ZINC000159654604 545970264 /nfs/dbraw/zinc/97/02/64/545970264.db2.gz PTCNRTHLAJZAOI-SECBINFHSA-N 0 2 363.468 2.386 20 70 FEIDLN Cc1[nH+]ccn1CCC[N@@H+](C)[C@@H]1CC(=O)N(c2ccc(F)cc2F)C1=O ZINC000160259286 546023015 /nfs/dbraw/zinc/02/30/15/546023015.db2.gz GRTCFLGQBIREHB-MRXNPFEDSA-N 0 2 362.380 2.124 20 70 FEIDLN C[C@H](CCO)CNC(=O)c1cccc(NS(=O)(=O)c2cccs2)c1 ZINC000161014608 326985098 /nfs/dbraw/zinc/98/50/98/326985098.db2.gz BRULXUDEXJYQHA-GFCCVEGCSA-N 0 2 368.480 2.297 20 70 FEIDLN CCCCc1cc(NS(=O)(=O)c2cccc(S(=O)(=O)CC)c2)[nH]n1 ZINC000159969503 545995926 /nfs/dbraw/zinc/99/59/26/545995926.db2.gz HNYBYSJOKUYTLN-UHFFFAOYSA-N 0 2 371.484 2.347 20 70 FEIDLN O=C1NCCc2ccc(S(=O)(=O)Nc3nccc4sccc43)cc21 ZINC000160922199 326982370 /nfs/dbraw/zinc/98/23/70/326982370.db2.gz BVWLEKNAMVJYST-UHFFFAOYSA-N 0 2 359.432 2.383 20 70 FEIDLN CCCCc1cc(NS(=O)(=O)c2cccc(C(=O)N(C)C)c2)[nH]n1 ZINC000159962578 545996291 /nfs/dbraw/zinc/99/62/91/545996291.db2.gz FXMACYCADYFTCJ-UHFFFAOYSA-N 0 2 350.444 2.255 20 70 FEIDLN CCC(=O)c1cccc(S(=O)(=O)Nc2ccn(CCCOC)n2)c1 ZINC000160025157 546000958 /nfs/dbraw/zinc/00/09/58/546000958.db2.gz HHPMUOHSIFDKIV-UHFFFAOYSA-N 0 2 351.428 2.313 20 70 FEIDLN COCCNC(=O)CNC(=O)c1cc(-c2ccccc2)cc(Cl)c1O ZINC000160027027 546001451 /nfs/dbraw/zinc/00/14/51/546001451.db2.gz DSYFGQJHRDCAQO-UHFFFAOYSA-N 0 2 362.813 2.205 20 70 FEIDLN Cc1cc(F)ccc1N1CC(=O)C(C(=O)N[C@H]2c3ccccc3C[C@@H]2O)=N1 ZINC000160828210 546076084 /nfs/dbraw/zinc/07/60/84/546076084.db2.gz WOSRFZXNWJZLHP-WMZOPIPTSA-N 0 2 367.380 2.414 20 70 FEIDLN Cc1ccc(-c2n[nH]c(NC(=O)c3cc(-c4c(C)nn(C)c4C)[nH]n3)n2)o1 ZINC000160187360 546015464 /nfs/dbraw/zinc/01/54/64/546015464.db2.gz BIZCKSPKBDSZOP-UHFFFAOYSA-N 0 2 366.385 2.366 20 70 FEIDLN C[C@@H](CO)N(C)C(=O)c1cccc(NS(=O)(=O)c2cccs2)c1 ZINC000160468007 546042848 /nfs/dbraw/zinc/04/28/48/546042848.db2.gz QTXIVWJDCLSLHN-NSHDSACASA-N 0 2 354.453 2.002 20 70 FEIDLN Cc1noc(Cl)c1CC(=O)N(C)Cc1nc(=O)c2sccc2[nH]1 ZINC000159457195 326932382 /nfs/dbraw/zinc/93/23/82/326932382.db2.gz FSRGLCGQZVJUEJ-UHFFFAOYSA-N 0 2 352.803 2.136 20 70 FEIDLN CCS(=O)(=O)c1cccc(S(=O)(=O)Nc2ccnn2CC(C)C)c1 ZINC000159537849 545961740 /nfs/dbraw/zinc/96/17/40/545961740.db2.gz UQSUFCVVEGKJGF-UHFFFAOYSA-N 0 2 371.484 2.134 20 70 FEIDLN CC[N@H+]1CCCN(C(=O)NC2CCN(c3ccc([NH+](C)C)cc3)CC2)CC1 ZINC000159913816 545991525 /nfs/dbraw/zinc/99/15/25/545991525.db2.gz KAKGBDXOEGJHNX-UHFFFAOYSA-N 0 2 373.545 2.459 20 70 FEIDLN CC[N@H+](C)[C@H](C(=O)N(C)CC(C)(C)C[NH+]1CCOCC1)c1ccccc1 ZINC000159998365 545997981 /nfs/dbraw/zinc/99/79/81/545997981.db2.gz QDTWBQFMIAIKTF-IBGZPJMESA-N 0 2 361.530 2.496 20 70 FEIDLN CCOC(=O)c1ccc(F)c(C)c1NS(=O)(=O)c1cnn(CC)c1 ZINC000161253347 326993118 /nfs/dbraw/zinc/99/31/18/326993118.db2.gz WCMKEDSFDZUAKP-UHFFFAOYSA-N 0 2 355.391 2.328 20 70 FEIDLN Cn1cc(S(=O)(=O)Nc2cnn(-c3ccc(C(F)(F)F)cc3)c2)cn1 ZINC000160292234 326960493 /nfs/dbraw/zinc/96/04/93/326960493.db2.gz RRNDKFHAHGGEAH-UHFFFAOYSA-N 0 2 371.344 2.425 20 70 FEIDLN CCCCc1cc(NS(=O)(=O)c2cccc(F)c2C(=O)OC)[nH]n1 ZINC000159958899 326948497 /nfs/dbraw/zinc/94/84/97/326948497.db2.gz MZNAGPXBYJDSNE-UHFFFAOYSA-N 0 2 355.391 2.479 20 70 FEIDLN NC(=O)c1ccc(S(=O)(=O)Nc2cc(F)ccc2OC(F)F)cc1 ZINC000161094875 326987823 /nfs/dbraw/zinc/98/78/23/326987823.db2.gz ORJPCJXYWFUSAN-UHFFFAOYSA-N 0 2 360.313 2.327 20 70 FEIDLN CCC[C@H](C)c1cc(NS(=O)(=O)c2ccc3c(c2)C(=O)NCC3)[nH]n1 ZINC000159889449 545989550 /nfs/dbraw/zinc/98/95/50/545989550.db2.gz GPPHYNRULQLZOM-NSHDSACASA-N 0 2 362.455 2.400 20 70 FEIDLN CC(C)(C)C(=O)Cn1cc(C(=O)Nc2nc(-c3ccccc3F)n[nH]2)nn1 ZINC000160620834 546056746 /nfs/dbraw/zinc/05/67/46/546056746.db2.gz KDRBXZAGHJZTML-UHFFFAOYSA-N 0 2 371.376 2.070 20 70 FEIDLN COc1cccc(Cc2nnc(NS(=O)(=O)c3cccnc3)s2)c1 ZINC000160071966 546005035 /nfs/dbraw/zinc/00/50/35/546005035.db2.gz ZTYKJOJVSDHJCF-UHFFFAOYSA-N 0 2 362.436 2.333 20 70 FEIDLN CCCCn1ncc(NS(=O)(=O)c2cccc(S(C)(=O)=O)c2)c1C ZINC000160191962 546015228 /nfs/dbraw/zinc/01/52/28/546015228.db2.gz UYQWNQOEDAQVBP-UHFFFAOYSA-N 0 2 371.484 2.196 20 70 FEIDLN NC(=O)NCc1ccc(NC(=O)C2=NN(c3ccc(F)cc3)CC2=O)cc1 ZINC000160252007 546022544 /nfs/dbraw/zinc/02/25/44/546022544.db2.gz NMGRDUYZXDHLCC-UHFFFAOYSA-N 0 2 369.356 2.138 20 70 FEIDLN CCc1nn(C)c(CC)c1C[NH2+]C[C@@H](O)C[N@H+]1CCc2ccccc2C1 ZINC000159952313 545995117 /nfs/dbraw/zinc/99/51/17/545995117.db2.gz UCRLZRRKWLHIJU-GOSISDBHSA-N 0 2 356.514 2.054 20 70 FEIDLN CC[N@H+](CC1CCN(c2cccc[nH+]2)CC1)[C@H](C)C(=O)Nc1ncccn1 ZINC000160026040 546000519 /nfs/dbraw/zinc/00/05/19/546000519.db2.gz XNZAWTPLIPKADJ-MRXNPFEDSA-N 0 2 368.485 2.437 20 70 FEIDLN Cc1ccc2c(n1)[nH]cc(C(=O)N1CCC(N3CCCCC3=O)CC1)c2=O ZINC000160496451 546046333 /nfs/dbraw/zinc/04/63/33/546046333.db2.gz IUOJUVLGZPXLIA-UHFFFAOYSA-N 0 2 368.437 2.261 20 70 FEIDLN Cn1cc(NS(=O)(=O)c2cc(F)c(Br)cc2F)cn1 ZINC000160049159 326951801 /nfs/dbraw/zinc/95/18/01/326951801.db2.gz YJYBDNMWYFMXSJ-UHFFFAOYSA-N 0 2 352.160 2.262 20 70 FEIDLN CCN(CC)C(=O)c1ccc(S(=O)(=O)Nc2[nH]nc(C)c2C)cc1 ZINC000160500092 546047074 /nfs/dbraw/zinc/04/70/74/546047074.db2.gz UVPJYJGJJAPXOC-UHFFFAOYSA-N 0 2 350.444 2.309 20 70 FEIDLN CCN(CC)C(=O)c1ccc(S(=O)(=O)Nc2n[nH]c(C)c2C)cc1 ZINC000160500092 546047082 /nfs/dbraw/zinc/04/70/82/546047082.db2.gz UVPJYJGJJAPXOC-UHFFFAOYSA-N 0 2 350.444 2.309 20 70 FEIDLN CC(C)(C)c1ccc(S(=O)(=O)Nc2cccc(S(N)(=O)=O)c2)s1 ZINC000161093360 546099511 /nfs/dbraw/zinc/09/95/11/546099511.db2.gz ZVBZTUGTVHBHCT-UHFFFAOYSA-N 0 2 374.509 2.494 20 70 FEIDLN Cc1cc(C[C@H](C)NC(=O)C2=NN(c3ccc(F)cc3C)CC2=O)[nH]n1 ZINC000161181545 546107565 /nfs/dbraw/zinc/10/75/65/546107565.db2.gz QUUQFJJWKGNIRE-NSHDSACASA-N 0 2 357.389 2.418 20 70 FEIDLN 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