smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(CC1CCCC1)NC1(CO)CCC1 ZINC000161117582 538914410 /nfs/dbraw/zinc/91/44/10/538914410.db2.gz ZXJPXXBDULONDW-UHFFFAOYSA-N 0 0 211.305 1.598 20 70 BDIDRN Cc1ccsc1C(=O)NC1(CO)CCC1 ZINC000161119208 538914457 /nfs/dbraw/zinc/91/44/57/538914457.db2.gz YSQGTAVTJWDJNE-UHFFFAOYSA-N 0 0 225.313 1.701 20 70 BDIDRN Cc1ncsc1C(=O)NC1(CO)CCC1 ZINC000161122194 538914463 /nfs/dbraw/zinc/91/44/63/538914463.db2.gz BTTLGKVKBJEXPX-UHFFFAOYSA-N 0 0 226.301 1.096 20 70 BDIDRN Cc1ccc(NC(=O)N[C@@H](C)[C@@H]2CCOC2)cn1 ZINC000161330320 538915454 /nfs/dbraw/zinc/91/54/54/538915454.db2.gz YWLFXYLKCXMOLC-WDEREUQCSA-N 0 0 249.314 1.937 20 70 BDIDRN CC(C)[C@@H]1CCN(C(=O)c2cnn(C)c2N)C1 ZINC000161407807 538915568 /nfs/dbraw/zinc/91/55/68/538915568.db2.gz NLPRWVNKMZLSSQ-SECBINFHSA-N 0 0 236.319 1.120 20 70 BDIDRN COc1ccccc1N(C)C[C@@H](C)CO ZINC000160926352 538913224 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RCFFOPITCCHXGF-UHFFFAOYSA-N 0 0 235.218 1.810 20 70 BDIDRN CCOC(=O)C[C@H](C)NC(=O)[C@H]1C[C@@]1(C)CC ZINC000160810604 349326924 /nfs/dbraw/zinc/32/69/24/349326924.db2.gz HTLRHCBDHOGVHO-OPQQBVKSSA-N 0 0 241.331 1.881 20 70 BDIDRN CC(C)(C)CNC(=O)NCC(C)(F)F ZINC000216680530 350010269 /nfs/dbraw/zinc/01/02/69/350010269.db2.gz CDFIEXQATNFKSE-UHFFFAOYSA-N 0 0 208.252 1.987 20 70 BDIDRN CCCc1ncc(C(=O)N(C)[C@@H](C)CO)s1 ZINC000160455931 191117920 /nfs/dbraw/zinc/11/79/20/191117920.db2.gz JYQXPCFRUMWCFW-QMMMGPOBSA-N 0 0 242.344 1.548 20 70 BDIDRN CC[N@@H+]1CCCN(C(=O)NCCSC)CC1 ZINC000159797178 350997747 /nfs/dbraw/zinc/99/77/47/350997747.db2.gz GVJFGPIUZUXKPL-UHFFFAOYSA-N 0 0 245.392 1.087 20 70 BDIDRN CCC(C)(CC)C(=O)NCC(=O)NCC1CC1 ZINC000159456917 538111437 /nfs/dbraw/zinc/11/14/37/538111437.db2.gz VMRHTMJVXUDQSF-UHFFFAOYSA-N 0 0 240.347 1.455 20 70 BDIDRN CC[C@@H](O)CCNC(=O)N[C@H](C)C(C)C ZINC000160677360 353269825 /nfs/dbraw/zinc/26/98/25/353269825.db2.gz JDINWQLYKDRJDA-NXEZZACHSA-N 0 0 216.325 1.491 20 70 BDIDRN CC[C@H](COC)NS(=O)(=O)CCC(C)C ZINC000160322756 355912681 /nfs/dbraw/zinc/91/26/81/355912681.db2.gz QLLFNFABDWGTNC-SNVBAGLBSA-N 0 0 237.365 1.377 20 70 BDIDRN NC(=O)N[C@@H]1[C@@H]2CCc3ccccc3[C@@H]21 ZINC000161047493 181261370 /nfs/dbraw/zinc/26/13/70/181261370.db2.gz VHXBEAMQNFAJOU-OUAUKWLOSA-N 0 0 202.257 1.383 20 70 BDIDRN NC(=O)N[C@@H]1[C@H]2CCc3ccccc3[C@@H]12 ZINC000161047366 181261570 /nfs/dbraw/zinc/26/15/70/181261570.db2.gz VHXBEAMQNFAJOU-HBNTYKKESA-N 0 0 202.257 1.383 20 70 BDIDRN CCC(C)(CC)C(=O)Nc1ccc(C(N)=O)nc1 ZINC000159472964 538877098 /nfs/dbraw/zinc/87/70/98/538877098.db2.gz HSQFUSHNUJCMSR-UHFFFAOYSA-N 0 0 249.314 1.945 20 70 BDIDRN CCC(C)(CC)C(=O)NCCCn1ccnn1 ZINC000159473602 538877419 /nfs/dbraw/zinc/87/74/19/538877419.db2.gz OUMRMLYAFMQJBJ-UHFFFAOYSA-N 0 0 238.335 1.611 20 70 BDIDRN Cc1ccc(C(=O)Nc2c[nH]c(=O)c(C)c2)o1 ZINC000159599373 538878285 /nfs/dbraw/zinc/87/82/85/538878285.db2.gz RYSOIFIGDXPHDH-UHFFFAOYSA-N 0 0 232.239 1.837 20 70 BDIDRN 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384359105 /nfs/dbraw/zinc/35/91/05/384359105.db2.gz NVTFPRCVJVFIGZ-LURJTMIESA-N 0 0 213.306 1.598 20 70 BDIDRN CONC(=O)[C@H]1C[C@@H]1c1cccc(F)c1F ZINC000159851201 384365263 /nfs/dbraw/zinc/36/52/63/384365263.db2.gz XTOYFTRYFCZECJ-SFYZADRCSA-N 0 0 227.210 1.746 20 70 BDIDRN CS[C@@H](C)CNC(=O)NCCn1cccc1 ZINC000159943608 384371510 /nfs/dbraw/zinc/37/15/10/384371510.db2.gz FNLBOHUFZHEEDA-JTQLQIEISA-N 0 0 241.360 1.539 20 70 BDIDRN CC[C@@H](C)Oc1ccc(C(=O)NCCO)cc1 ZINC000159378416 384326529 /nfs/dbraw/zinc/32/65/29/384326529.db2.gz YMYUQKVJYYFPGE-SNVBAGLBSA-N 0 0 237.299 1.586 20 70 BDIDRN c1cn(CCSC2CCOCC2)cn1 ZINC000160335253 384402551 /nfs/dbraw/zinc/40/25/51/384402551.db2.gz PXAPPCZCKGDCFN-UHFFFAOYSA-N 0 0 212.318 1.795 20 70 BDIDRN CCC[C@H](C)CC(=O)N(C)[C@H](C)CO ZINC000160482989 384413753 /nfs/dbraw/zinc/41/37/53/384413753.db2.gz FOYHAPCZNKOUSZ-VHSXEESVSA-N 0 0 201.310 1.652 20 70 BDIDRN COC(=O)C[C@@H](C)C(=O)Nc1ccccc1O ZINC000160521830 384416665 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CS[C@H](C)CNc1nccn2cnnc12 ZINC000161424559 385029395 /nfs/dbraw/zinc/02/93/95/385029395.db2.gz QULDTHSVICGHLZ-SSDOTTSWSA-N 0 0 223.305 1.288 20 70 BDIDRN CC1(C)C(CNC(=O)N[C@@H]2CCOC2)C1(C)C ZINC000160671238 385702410 /nfs/dbraw/zinc/70/24/10/385702410.db2.gz PTSAHJVJEAPQPI-SECBINFHSA-N 0 0 240.347 1.757 20 70 BDIDRN CCc1ccc([C@@H](CO)NCc2ncc[nH]2)cc1 ZINC000160768226 386761711 /nfs/dbraw/zinc/76/17/11/386761711.db2.gz VBOJNIDNZGPDCW-CYBMUJFWSA-N 0 0 245.326 1.795 20 70 BDIDRN CS[C@H](C)CNC(=O)NC[C@]1(C)CCCO1 ZINC000160065559 387041688 /nfs/dbraw/zinc/04/16/88/387041688.db2.gz NTPOZNNBTDMYBE-KOLCDFICSA-N 0 0 246.376 1.606 20 70 BDIDRN Cc1cc(C(=O)N[C@@H](C)c2cccnc2)ncn1 ZINC000161268576 387172505 /nfs/dbraw/zinc/17/25/05/387172505.db2.gz BYRYFQSJSHUUTR-JTQLQIEISA-N 0 0 242.282 1.671 20 70 BDIDRN C[C@@H]1CC[C@@H](C)N1C(=O)C(=O)c1cnn(C)c1 ZINC000161494075 387232416 /nfs/dbraw/zinc/23/24/16/387232416.db2.gz SNMVBZJRLAHAOV-RKDXNWHRSA-N 0 0 235.287 1.002 20 70 BDIDRN 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388029595 /nfs/dbraw/zinc/02/95/95/388029595.db2.gz AGHPEWPDSJOEPY-XNPJLODASA-N 0 0 222.375 1.976 20 70 BDIDRN Cc1nc(CN(C)CCn2ccnc2)cs1 ZINC000159779226 388031741 /nfs/dbraw/zinc/03/17/41/388031741.db2.gz PMJDNLFJVDNPPV-UHFFFAOYSA-N 0 0 236.344 1.780 20 70 BDIDRN C[C@@]1(NC(=O)c2ccc(F)nc2)CCOC1 ZINC000160210681 388052803 /nfs/dbraw/zinc/05/28/03/388052803.db2.gz YCBRVLDXPHHSPX-LLVKDONJSA-N 0 0 224.235 1.130 20 70 BDIDRN C[C@@H](NC(=O)C1(C)CCCC1)[C@H](C)CO ZINC000160249488 388054487 /nfs/dbraw/zinc/05/44/87/388054487.db2.gz JEGHKBKLWHAWBI-NXEZZACHSA-N 0 0 213.321 1.700 20 70 BDIDRN C[C@H](CO)[C@H](C)NC(=O)CCC(F)(F)F ZINC000160274236 388056120 /nfs/dbraw/zinc/05/61/20/388056120.db2.gz ZJILOOGTIGOSTA-RQJHMYQMSA-N 0 0 227.226 1.462 20 70 BDIDRN CCc1cc(=O)[nH]c(CN2CCCCC2)n1 ZINC000160457380 388066484 /nfs/dbraw/zinc/06/64/84/388066484.db2.gz JQLWHXQJIPQOMQ-UHFFFAOYSA-N 0 0 221.304 1.731 20 70 BDIDRN CC(C)S(=O)(=O)CCCN1CCCCC1 ZINC000160455958 388066797 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CC[C@@H]1CCC[C@H]1NC(=O)c1ccc(=O)[nH]n1 ZINC000159607986 171000086 /nfs/dbraw/zinc/00/00/86/171000086.db2.gz CWTPRFZKCBGZTQ-RKDXNWHRSA-N 0 0 235.287 1.078 20 70 BDIDRN CN(CC(F)(F)F)C(=O)c1cccc(=O)n1C ZINC000160915533 172630371 /nfs/dbraw/zinc/63/03/71/172630371.db2.gz JGWANUDWKQEXLT-UHFFFAOYSA-N 0 0 248.204 1.020 20 70 BDIDRN COCC(=O)N1CC=C(C(F)(F)F)CC1 ZINC000160574417 174039793 /nfs/dbraw/zinc/03/97/93/174039793.db2.gz LKTDSZKKMLLSHI-UHFFFAOYSA-N 0 0 223.194 1.354 20 70 BDIDRN COCCNC(=O)N1CCCC[C@H](SC)C1 ZINC000161132255 174323221 /nfs/dbraw/zinc/32/32/21/174323221.db2.gz IHQNXLHRXAHYTK-JTQLQIEISA-N 0 0 246.376 1.560 20 70 BDIDRN COc1ccccc1/C=C/CN1CCNC(=O)C1 ZINC000160500074 175314427 /nfs/dbraw/zinc/31/44/27/175314427.db2.gz UJXKXXMGNVNMOL-GQCTYLIASA-N 0 0 246.310 1.140 20 70 BDIDRN COc1ccnc(N[C@@]2(C)CCOC2)n1 ZINC000160080115 175367171 /nfs/dbraw/zinc/36/71/71/175367171.db2.gz AOOMYLVEDXMGNS-JTQLQIEISA-N 0 0 209.249 1.076 20 70 BDIDRN COc1nc(C)nc(N(C)CC[C@H](C)O)c1C 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