smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@H](NC[C@@H]1CCCS1)c1cscn1 ZINC000161222900 323038076 /nfs/dbraw/zinc/03/80/76/323038076.db2.gz QSDQHCTUCQJVQP-IUCAKERBSA-N 0 1 228.386 2.689 20 70 BFIDMN CCc1nc(CN[C@H](C)c2ccccc2C)n[nH]1 ZINC000160269210 361303324 /nfs/dbraw/zinc/30/33/24/361303324.db2.gz LIWSHNNLNOBASB-LLVKDONJSA-N 0 1 244.342 2.526 20 70 BFIDMN C[C@@]1(O)CCCN(Cc2ccc(Cl)s2)C1 ZINC000161012805 384832454 /nfs/dbraw/zinc/83/24/54/384832454.db2.gz DZDCBCUCOMLUSB-LLVKDONJSA-N 0 1 245.775 2.748 20 70 BFIDMN CSC[C@@H](C)N[C@H](C)c1cscn1 ZINC000161204893 384920285 /nfs/dbraw/zinc/92/02/85/384920285.db2.gz YZOTVHPNFFTPHP-HTQZYQBOSA-N 0 1 216.375 2.545 20 70 BFIDMN C[C@@H](NC(=O)c1cccc2nc[nH]c21)C(C)(C)C ZINC000159511212 345466751 /nfs/dbraw/zinc/46/67/51/345466751.db2.gz WTOKFLPDODCCLO-SECBINFHSA-N 0 1 245.326 2.727 20 70 BFIDMN CCc1nc(CNC2(C)CCC2)cs1 ZINC000160001354 361297596 /nfs/dbraw/zinc/29/75/96/361297596.db2.gz KRNXAWRKESXNML-UHFFFAOYSA-N 0 1 210.346 2.738 20 70 BFIDMN CCc1cc(=O)[nH]c(C[N@@H+]2CCCC[C@@H]2CC)n1 ZINC000160465686 384413925 /nfs/dbraw/zinc/41/39/25/384413925.db2.gz VJXFQYYXSANIMM-LBPRGKRZSA-N 0 1 249.358 2.509 20 70 BFIDMN CCc1cc(=O)[n-]c(C[N@H+]2CCCC[C@@H]2CC)n1 ZINC000160465686 384413930 /nfs/dbraw/zinc/41/39/30/384413930.db2.gz VJXFQYYXSANIMM-LBPRGKRZSA-N 0 1 249.358 2.509 20 70 BFIDMN CCc1cc(=O)[n-]c(C[N@@H+]2CCCC[C@@H]2CC)n1 ZINC000160465686 384413933 /nfs/dbraw/zinc/41/39/33/384413933.db2.gz VJXFQYYXSANIMM-LBPRGKRZSA-N 0 1 249.358 2.509 20 70 BFIDMN C[C@@H](NC[C@H]1CCCS1)c1cscn1 ZINC000161223283 387155977 /nfs/dbraw/zinc/15/59/77/387155977.db2.gz QSDQHCTUCQJVQP-RKDXNWHRSA-N 0 1 228.386 2.689 20 70 BFIDMN CCCC[C@@H](C(=O)OC)N(C)CC(C)(C)C ZINC000160664053 388082084 /nfs/dbraw/zinc/08/20/84/388082084.db2.gz BIBUVIBSXPYBJQ-NSHDSACASA-N 0 1 229.364 2.696 20 70 BFIDMN CSCCCN[C@@H](C)c1cscn1 ZINC000161203667 175487907 /nfs/dbraw/zinc/48/79/07/175487907.db2.gz HKHYAHKDSSOGBN-QMMMGPOBSA-N 0 1 216.375 2.547 20 70 BFIDMN C[C@H](c1ccccc1F)N(C)CCn1ccnc1 ZINC000161425248 177041083 /nfs/dbraw/zinc/04/10/83/177041083.db2.gz IDNQNROPOKLDGU-GFCCVEGCSA-N 0 1 247.317 2.715 20 70 BFIDMN Cc1nc(C)c(CNCc2cccs2)o1 ZINC000159423579 487772733 /nfs/dbraw/zinc/77/27/33/487772733.db2.gz FZBOOXUWHMUBPR-UHFFFAOYSA-N 0 1 222.313 2.643 20 70 BFIDMN CC[C@@H](C)C(=O)NCc1nc2cccc(C)c2[nH]1 ZINC000160481551 323068562 /nfs/dbraw/zinc/06/85/62/323068562.db2.gz CJXSTEYLDWVSHU-SECBINFHSA-N 0 1 245.326 2.534 20 70 BFIDMN C[C@@H](NC[C@@H]1CCCS1)c1cscn1 ZINC000161223028 323469703 /nfs/dbraw/zinc/46/97/03/323469703.db2.gz QSDQHCTUCQJVQP-BDAKNGLRSA-N 0 1 228.386 2.689 20 70 BFIDMN Cc1ccc(-c2n[nH]c(NC(=O)C3CC3)c2C)o1 ZINC000161468272 178330944 /nfs/dbraw/zinc/33/09/44/178330944.db2.gz BAXPIMHFNSSRDY-UHFFFAOYSA-N 0 1 245.282 2.635 20 70 BFIDMN CC[C@@H](C)[N@@H+](C)Cc1cc(O)cc(F)c1 ZINC000159816017 361290951 /nfs/dbraw/zinc/29/09/51/361290951.db2.gz KUGAWQJOFDATMD-SECBINFHSA-N 0 1 211.280 2.762 20 70 BFIDMN Oc1cc(F)cc(CN2CCCCC2)c1 ZINC000159814802 361290971 /nfs/dbraw/zinc/29/09/71/361290971.db2.gz FXJWYZYUNNZCEF-UHFFFAOYSA-N 0 1 209.264 2.517 20 70 BFIDMN CC1CCN(Cc2cc(O)cc(F)c2)CC1 ZINC000159810757 384360266 /nfs/dbraw/zinc/36/02/66/384360266.db2.gz LTYHCHNQAIXRGT-UHFFFAOYSA-N 0 1 223.291 2.763 20 70 BFIDMN CCCCC(=O)Nc1nc(-c2ccc(C)o2)n[nH]1 ZINC000160240452 384395631 /nfs/dbraw/zinc/39/56/31/384395631.db2.gz IGJYJEFHMKPIOH-UHFFFAOYSA-N 0 1 248.286 2.502 20 70 BFIDMN CCc1cc(=O)[nH]c(C[N@@H+]2CCCC[C@H]2CC)n1 ZINC000160465807 384416107 /nfs/dbraw/zinc/41/61/07/384416107.db2.gz VJXFQYYXSANIMM-GFCCVEGCSA-N 0 1 249.358 2.509 20 70 BFIDMN CCc1cc(=O)[n-]c(C[N@H+]2CCCC[C@H]2CC)n1 ZINC000160465807 384416108 /nfs/dbraw/zinc/41/61/08/384416108.db2.gz VJXFQYYXSANIMM-GFCCVEGCSA-N 0 1 249.358 2.509 20 70 BFIDMN CCc1cc(=O)[nH]c(CN2CCCC[C@H]2CC)n1 ZINC000160465807 384416115 /nfs/dbraw/zinc/41/61/15/384416115.db2.gz VJXFQYYXSANIMM-GFCCVEGCSA-N 0 1 249.358 2.509 20 70 BFIDMN CC[C@H](C)CN(CC)[C@@H](C)c1nnc(C)o1 ZINC000160597691 323073329 /nfs/dbraw/zinc/07/33/29/323073329.db2.gz BPHRSTTXRRUELX-UWVGGRQHSA-N 0 1 225.336 2.807 20 70 BFIDMN CC1CCC(N(Cc2nccn2C)C2CC2)CC1 ZINC000160811495 323075650 /nfs/dbraw/zinc/07/56/50/323075650.db2.gz CWKJIDNLASMXJX-UHFFFAOYSA-N 0 1 247.386 2.963 20 70 BFIDMN CCn1nccc1CNCc1ccc(C)c(F)c1 ZINC000159914605 538880451 /nfs/dbraw/zinc/88/04/51/538880451.db2.gz OQVWAOGCWLDFDM-UHFFFAOYSA-N 0 1 247.317 2.640 20 70 BFIDMN Cn1ccc(C[N@@H+](C)Cc2cccc(F)c2)c1 ZINC000160462107 384415918 /nfs/dbraw/zinc/41/59/18/384415918.db2.gz VCHRXLCHEHYUBB-UHFFFAOYSA-N 0 1 232.302 2.796 20 70 BFIDMN CN(Cc1ccn(C)c1)Cc1cccc(F)c1 ZINC000160462107 384415921 /nfs/dbraw/zinc/41/59/21/384415921.db2.gz VCHRXLCHEHYUBB-UHFFFAOYSA-N 0 1 232.302 2.796 20 70 BFIDMN CCc1cc(=O)[n-]c(C[NH+]2CCCCCCC2)n1 ZINC000160497856 384416192 /nfs/dbraw/zinc/41/61/92/384416192.db2.gz SUOGPEADCCXTAP-UHFFFAOYSA-N 0 1 249.358 2.511 20 70 BFIDMN CSC(C)(C)CN[C@H](C)c1cscn1 ZINC000161217632 384928493 /nfs/dbraw/zinc/92/84/93/384928493.db2.gz NNEOFTSITODGTC-MRVPVSSYSA-N 0 1 230.402 2.935 20 70 BFIDMN C[C@@H](NCCO)c1cc(Cl)sc1Cl ZINC000159693278 388027283 /nfs/dbraw/zinc/02/72/83/388027283.db2.gz XMXAVCMESHKXJS-RXMQYKEDSA-N 0 1 240.155 2.698 20 70 BFIDMN CCCCC(=O)NCc1nc2cccc(C)c2[nH]1 ZINC000160356883 323065310 /nfs/dbraw/zinc/06/53/10/323065310.db2.gz VZILEEMQGTZIMO-UHFFFAOYSA-N 0 1 245.326 2.678 20 70 BFIDMN CC(C)n1ccnc1CN1C[C@H](C)C[C@H](C)C1 ZINC000160674867 323102539 /nfs/dbraw/zinc/10/25/39/323102539.db2.gz PCJAPGFKHPQIBR-BETUJISGSA-N 0 1 235.375 2.942 20 70 BFIDMN CC[C@@H](C)CN(C)C(=O)c1cccc2[nH]cnc21 ZINC000159487912 384335354 /nfs/dbraw/zinc/33/53/54/384335354.db2.gz UAWDCXCHPPYIDZ-SNVBAGLBSA-N 0 1 245.326 2.681 20 70 BFIDMN CC(C)n1ccnc1CN1C[C@@H](C)C[C@H](C)C1 ZINC000160675007 323102495 /nfs/dbraw/zinc/10/24/95/323102495.db2.gz PCJAPGFKHPQIBR-STQMWFEESA-N 0 1 235.375 2.942 20 70 BFIDMN C[C@H](NC[C@H]1CCCS1)c1cscn1 ZINC000161223149 323469769 /nfs/dbraw/zinc/46/97/69/323469769.db2.gz QSDQHCTUCQJVQP-DTWKUNHWSA-N 0 1 228.386 2.689 20 70 BFIDMN CC[N@@H+](CCC1CCCC1)Cc1cnn(C)c1 ZINC000160096607 345796443 /nfs/dbraw/zinc/79/64/43/345796443.db2.gz FEYJGYXTVWNOAS-UHFFFAOYSA-N 0 1 235.375 2.822 20 70 BFIDMN C[C@@H]1CCN(Cc2nc3c(s2)CCCC3)C1 ZINC000216685249 491090214 /nfs/dbraw/zinc/09/02/14/491090214.db2.gz RZYHGQYXKSCGDF-SNVBAGLBSA-N 0 1 236.384 2.864 20 70 BFIDMN CCCC[C@H](C(=O)OC)N(C)CCC(C)C ZINC000160797584 358642816 /nfs/dbraw/zinc/64/28/16/358642816.db2.gz YJOBBKFGZZMFLX-GFCCVEGCSA-N 0 1 229.364 2.696 20 70 BFIDMN C[C@]1(O)CCCN(Cc2ccc(Cl)s2)C1 ZINC000161012679 384828756 /nfs/dbraw/zinc/82/87/56/384828756.db2.gz DZDCBCUCOMLUSB-NSHDSACASA-N 0 1 245.775 2.748 20 70 BFIDMN CCOCCNCc1cc(Cl)ccc1F ZINC000160027875 388043837 /nfs/dbraw/zinc/04/38/37/388043837.db2.gz GGQNAKNZBVTUBW-UHFFFAOYSA-N 0 1 231.698 2.605 20 70 BFIDMN CCC(=CC(=O)N[C@H](C)Cc1cc(C)[nH]n1)CC ZINC000161190178 168195934 /nfs/dbraw/zinc/19/59/34/168195934.db2.gz PVRZAPSPTCPBNJ-SNVBAGLBSA-N 0 1 249.358 2.512 20 70 BFIDMN CC[C@H](C)CN(C)C(=O)c1cccc2[nH]cnc21 ZINC000159488014 171271613 /nfs/dbraw/zinc/27/16/13/171271613.db2.gz UAWDCXCHPPYIDZ-JTQLQIEISA-N 0 1 245.326 2.681 20 70 BFIDMN Cc1ccc(CN(C)Cc2ccn(C)c2)o1 ZINC000160854614 323075762 /nfs/dbraw/zinc/07/57/62/323075762.db2.gz KWAOZJGUOSRSRT-UHFFFAOYSA-N 0 1 218.300 2.559 20 70 BFIDMN CCc1nc(C2(NC3CCCC3)CCCC2)no1 ZINC000161380040 323503088 /nfs/dbraw/zinc/50/30/88/323503088.db2.gz PKEGRZQCSGXYFI-UHFFFAOYSA-N 0 1 249.358 2.934 20 70 BFIDMN FCCN1CCC(c2ccccc2)CC1 ZINC000218268540 582716667 /nfs/dbraw/zinc/71/66/67/582716667.db2.gz DSPMQPGFJOEZOK-UHFFFAOYSA-N 0 1 207.292 2.836 20 70 BFIDMN Cc1n[nH]c(C)c1CN(C)Cc1ccccc1C ZINC000160529124 179269712 /nfs/dbraw/zinc/26/97/12/179269712.db2.gz RIFIJSLSQVCBON-UHFFFAOYSA-N 0 1 243.354 2.967 20 70 BFIDMN Cc1nccn1CCCC[N@H+](C)Cc1ccco1 ZINC000161293483 349417261 /nfs/dbraw/zinc/41/72/61/349417261.db2.gz JQWWPSMOIUDFML-UHFFFAOYSA-N 0 1 247.342 2.697 20 70 BFIDMN Fc1cncc(CNCc2cccs2)c1 ZINC000160124634 361300602 /nfs/dbraw/zinc/30/06/02/361300602.db2.gz LCVKLRCLRDVEOO-UHFFFAOYSA-N 0 1 222.288 2.572 20 70 BFIDMN C[C@@H](c1ccccc1F)N(C)CCn1ccnc1 ZINC000161425126 176025479 /nfs/dbraw/zinc/02/54/79/176025479.db2.gz IDNQNROPOKLDGU-LBPRGKRZSA-N 0 1 247.317 2.715 20 70 BFIDMN CCSCCn1c(C)nc2c1CCCC2 ZINC000160735844 323104260 /nfs/dbraw/zinc/10/42/60/323104260.db2.gz DFFUYCLNYGNZOD-UHFFFAOYSA-N 0 1 224.373 2.823 20 70 BFIDMN C[C@@H](NCCc1ccco1)c1cscn1 ZINC000161138992 323148956 /nfs/dbraw/zinc/14/89/56/323148956.db2.gz PSPVXNRGDDHWGY-SECBINFHSA-N 0 1 222.313 2.629 20 70 BFIDMN CC1(C)COCC[N@H+]1CCC1CCCC1 ZINC000159520557 345439795 /nfs/dbraw/zinc/43/97/95/345439795.db2.gz GXHHAJMGWCWTJW-UHFFFAOYSA-N 0 1 211.349 2.678 20 70 BFIDMN Fc1ccccc1CN(C[C@H]1CCCO1)C1CC1 ZINC000160775639 181011710 /nfs/dbraw/zinc/01/17/10/181011710.db2.gz XIPDKPUACRBBAN-CQSZACIVSA-N 0 1 249.329 2.969 20 70 BFIDMN CCCC[C@@H](C(=O)OC)N(C)CCC(C)C ZINC000160797445 358642735 /nfs/dbraw/zinc/64/27/35/358642735.db2.gz YJOBBKFGZZMFLX-LBPRGKRZSA-N 0 1 229.364 2.696 20 70 BFIDMN C[C@H](NCCO)c1cc(Cl)sc1Cl ZINC000159693137 388027010 /nfs/dbraw/zinc/02/70/10/388027010.db2.gz XMXAVCMESHKXJS-YFKPBYRVSA-N 0 1 240.155 2.698 20 70 BFIDMN CC(C)OCCCN[C@@H](C)c1cscn1 ZINC000161137576 167224388 /nfs/dbraw/zinc/22/43/88/167224388.db2.gz DYVJAHOGLINSAC-JTQLQIEISA-N 0 1 228.361 2.609 20 70 BFIDMN Cc1cccc2nc(CNC(=O)C(C)(C)C)[nH]c21 ZINC000160329980 323064827 /nfs/dbraw/zinc/06/48/27/323064827.db2.gz KKZMXMXJBZHEPZ-UHFFFAOYSA-N 0 1 245.326 2.534 20 70 BFIDMN CC[C@@]1(C)CN(Cc2ccccc2)CCO1 ZINC000160338808 188159829 /nfs/dbraw/zinc/15/98/29/188159829.db2.gz FEYQCEQYUIWJCQ-AWEZNQCLSA-N 0 1 219.328 2.688 20 70 BFIDMN CCCCCN(Cc1nccn1C)C(C)C ZINC000160772718 358480336 /nfs/dbraw/zinc/48/03/36/358480336.db2.gz MKVYWGFRTMOVGN-UHFFFAOYSA-N 0 1 223.364 2.821 20 70 BFIDMN CCCN(Cc1ccnn1C)Cc1ccccc1 ZINC000160479332 169177475 /nfs/dbraw/zinc/17/74/75/169177475.db2.gz YINGUVHOMQAKGJ-UHFFFAOYSA-N 0 1 243.354 2.832 20 70 BFIDMN CC[C@]1(C)CN(Cc2ccccc2)CCO1 ZINC000160338679 384403116 /nfs/dbraw/zinc/40/31/16/384403116.db2.gz FEYQCEQYUIWJCQ-CQSZACIVSA-N 0 1 219.328 2.688 20 70 BFIDMN C[C@H](c1ccco1)N(C)CCOCC1CC1 ZINC000159758052 388029698 /nfs/dbraw/zinc/02/96/98/388029698.db2.gz BPPUGLZNHCLWPM-LLVKDONJSA-N 0 1 223.316 2.699 20 70 BFIDMN CCC(=CC(=O)N[C@@H](C)Cc1cc(C)[nH]n1)CC ZINC000161190070 168194627 /nfs/dbraw/zinc/19/46/27/168194627.db2.gz PVRZAPSPTCPBNJ-JTQLQIEISA-N 0 1 249.358 2.512 20 70 BFIDMN CCc1nc([C@H](C)NCCC(C)(C)O)cs1 ZINC000159846007 172005804 /nfs/dbraw/zinc/00/58/04/172005804.db2.gz PQPDOJLMIOWGDW-VIFPVBQESA-N 0 1 242.388 2.517 20 70 BFIDMN CCC(C)(CC)C(=O)Nc1ccc2[nH]nnc2c1 ZINC000159463901 538877295 /nfs/dbraw/zinc/87/72/95/538877295.db2.gz WSGHLMKOZYUUIS-UHFFFAOYSA-N 0 1 246.314 2.723 20 70 BFIDMN CCn1nccc1CNCc1ccc(F)c(C)c1 ZINC000159915639 538880494 /nfs/dbraw/zinc/88/04/94/538880494.db2.gz VJMLEYSYRXGGEH-UHFFFAOYSA-N 0 1 247.317 2.640 20 70 BFIDMN CCCC[C@H](C(=O)OC)N(C)CC(C)(C)C ZINC000160664191 384427886 /nfs/dbraw/zinc/42/78/86/384427886.db2.gz BIBUVIBSXPYBJQ-LLVKDONJSA-N 0 1 229.364 2.696 20 70 BFIDMN CSCCCN[C@H](C)c1cscn1 ZINC000161203756 384919374 /nfs/dbraw/zinc/91/93/74/384919374.db2.gz HKHYAHKDSSOGBN-MRVPVSSYSA-N 0 1 216.375 2.547 20 70 BFIDMN CC(C)n1ccnc1CN1C[C@H](C)C[C@@H](C)C1 ZINC000160675145 323102516 /nfs/dbraw/zinc/10/25/16/323102516.db2.gz PCJAPGFKHPQIBR-CHWSQXEVSA-N 0 1 235.375 2.942 20 70 BFIDMN CSCCCn1c(C)nc2c1CCCC2 ZINC000160737911 323104263 /nfs/dbraw/zinc/10/42/63/323104263.db2.gz DQOBFAGDRIDXMT-UHFFFAOYSA-N 0 1 224.373 2.823 20 70 BFIDMN CC(C)n1ccnc1CN(C)[C@@H](C)C1CC1 ZINC000160854588 345510989 /nfs/dbraw/zinc/51/09/89/345510989.db2.gz LPTDVYATGUNBGB-NSHDSACASA-N 0 1 221.348 2.694 20 70 BFIDMN OCC1(NCc2cc(Cl)ccc2Cl)CC1 ZINC000159649519 361276162 /nfs/dbraw/zinc/27/61/62/361276162.db2.gz 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