smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[NH+]1CCN(NS(=O)(=O)c2cc3c4c(c2)CCCN4C(=O)C3)CC1 ZINC000004570180 483475548 /nfs/dbraw/zinc/47/55/48/483475548.db2.gz MPBXJUGSCQDQBW-UHFFFAOYSA-N 1 2 350.444 -0.037 10 0 FBAELO Cn1cc(C[N@H+]2CCN3C(=O)[C@@H](CO)NC(=O)[C@H]3C2)c(-c2ccccc2)n1 ZINC000014538597 220125470 /nfs/dbraw/zinc/12/54/70/220125470.db2.gz KHPPAPHVZUPSKN-HZPDHXFCSA-N 1 2 369.425 -0.409 10 0 FBAELO Cn1cc(C[N@@H+]2CCN3C(=O)[C@@H](CO)NC(=O)[C@H]3C2)c(-c2ccccc2)n1 ZINC000014538597 220125466 /nfs/dbraw/zinc/12/54/66/220125466.db2.gz KHPPAPHVZUPSKN-HZPDHXFCSA-N 1 2 369.425 -0.409 10 0 FBAELO O=C(NCC[NH+]1CCOCC1)c1ccc(N2C(=O)CCS2(=O)=O)cc1 ZINC000020173643 220317916 /nfs/dbraw/zinc/31/79/16/220317916.db2.gz VVXNQYKLIHDTMQ-UHFFFAOYSA-N 1 2 367.427 -0.185 10 0 FBAELO Cn1c(=O)c2c(N3CCOCC3)cc(N3CCOCC3)[nH+]c2n(C)c1=O ZINC000020413807 132377751 /nfs/dbraw/zinc/37/77/51/132377751.db2.gz JMKRLHCXTVZZAL-UHFFFAOYSA-N 1 2 361.402 -0.695 10 0 FBAELO C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cc(Br)c2c1nc[nH+]c2N ZINC000028459343 483506093 /nfs/dbraw/zinc/50/60/93/483506093.db2.gz VPEILSWERRTWPR-YUTYNTIBSA-N 1 2 359.180 -0.222 10 0 FBAELO CSCC[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](C)C(=O)[O-] ZINC000039833528 484406838 /nfs/dbraw/zinc/40/68/38/484406838.db2.gz CUICVBQQHMKBRJ-LSJOCFKGSA-N 1 2 357.436 -0.893 10 0 FBAELO CSCC[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](C)C(=O)[O-] ZINC000039833528 484406835 /nfs/dbraw/zinc/40/68/35/484406835.db2.gz CUICVBQQHMKBRJ-LSJOCFKGSA-N 1 2 357.436 -0.893 10 0 FBAELO Nc1c(N2CC[NH+](CCO)CC2)nc[nH+]c1N1CCC(C(=O)[O-])CC1 ZINC000040734655 136120500 /nfs/dbraw/zinc/12/05/00/136120500.db2.gz QVZBCAULSLALNT-UHFFFAOYSA-N 1 2 350.423 -0.526 10 0 FBAELO COC(=O)C[C@H]1C(=O)NCCN1C(=O)c1cc2n(n1)CC[N@H+](C(C)C)C2 ZINC000065531283 205359344 /nfs/dbraw/zinc/35/93/44/205359344.db2.gz DTELNJKNUAPSJS-AWEZNQCLSA-N 1 2 363.418 -0.389 10 0 FBAELO COC(=O)C[C@H]1C(=O)NCCN1C(=O)c1cc2n(n1)CC[N@@H+](C(C)C)C2 ZINC000065531283 205359340 /nfs/dbraw/zinc/35/93/40/205359340.db2.gz DTELNJKNUAPSJS-AWEZNQCLSA-N 1 2 363.418 -0.389 10 0 FBAELO COC(=O)C[C@@H]1C(=O)NCCN1C(=O)c1cc2n(n1)CC[N@H+](C(C)C)C2 ZINC000065531286 483704851 /nfs/dbraw/zinc/70/48/51/483704851.db2.gz DTELNJKNUAPSJS-CQSZACIVSA-N 1 2 363.418 -0.389 10 0 FBAELO COC(=O)C[C@@H]1C(=O)NCCN1C(=O)c1cc2n(n1)CC[N@@H+](C(C)C)C2 ZINC000065531286 483704849 /nfs/dbraw/zinc/70/48/49/483704849.db2.gz DTELNJKNUAPSJS-CQSZACIVSA-N 1 2 363.418 -0.389 10 0 FBAELO CN1C[C@@H](NC(=O)N2CCOCC2)C[C@H]1C(=O)NCCCn1cc[nH+]c1 ZINC000067909723 483716370 /nfs/dbraw/zinc/71/63/70/483716370.db2.gz LUEJWXISBCIJAE-GJZGRUSLSA-N 1 2 364.450 -0.496 10 0 FBAELO CCS(=O)(=O)NCC[NH+]1CCN(c2cc(C)nc3ncnn32)CC1 ZINC000068805821 484599130 /nfs/dbraw/zinc/59/91/30/484599130.db2.gz BZADYBJEQQUDIU-UHFFFAOYSA-N 1 2 353.452 -0.506 10 0 FBAELO CS(=O)(=O)N1CCCn2nc(C[N@@H+]3[C@@H]4CC[C@H]3CNC(=O)C4)cc2C1 ZINC000072419981 483729611 /nfs/dbraw/zinc/72/96/11/483729611.db2.gz FWXDIOJVVFGQEP-KGLIPLIRSA-N 1 2 367.475 -0.099 10 0 FBAELO CS(=O)(=O)N1CCCn2nc(C[N@H+]3[C@@H]4CC[C@H]3CNC(=O)C4)cc2C1 ZINC000072419981 483729608 /nfs/dbraw/zinc/72/96/08/483729608.db2.gz FWXDIOJVVFGQEP-KGLIPLIRSA-N 1 2 367.475 -0.099 10 0 FBAELO CNS(=O)(=O)CCNC(=O)C[C@@H]1COCC[N@H+]1Cc1cccnc1 ZINC000072420299 657557533 /nfs/dbraw/zinc/55/75/33/657557533.db2.gz PLXHKSNBECAVIL-CQSZACIVSA-N 1 2 356.448 -0.662 10 0 FBAELO CNS(=O)(=O)CCNC(=O)C[C@@H]1COCC[N@@H+]1Cc1cccnc1 ZINC000072420299 657557518 /nfs/dbraw/zinc/55/75/18/657557518.db2.gz PLXHKSNBECAVIL-CQSZACIVSA-N 1 2 356.448 -0.662 10 0 FBAELO CNS(=O)(=O)CCNC(=O)C[C@H]1COCC[N@H+]1Cc1cccnc1 ZINC000072420300 660313624 /nfs/dbraw/zinc/31/36/24/660313624.db2.gz PLXHKSNBECAVIL-AWEZNQCLSA-N 1 2 356.448 -0.662 10 0 FBAELO CNS(=O)(=O)CCNC(=O)C[C@H]1COCC[N@@H+]1Cc1cccnc1 ZINC000072420300 660313622 /nfs/dbraw/zinc/31/36/22/660313622.db2.gz PLXHKSNBECAVIL-AWEZNQCLSA-N 1 2 356.448 -0.662 10 0 FBAELO CS(=O)(=O)N1CCn2nc(C[NH+]3CCC4(CNC(=O)O4)CC3)cc2C1 ZINC000072432605 571195967 /nfs/dbraw/zinc/19/59/67/571195967.db2.gz CBZZTDLTVVMYIA-UHFFFAOYSA-N 1 2 369.447 -0.267 10 0 FBAELO O=C(C[NH+]1CCN(Cc2ccon2)CC1)N1CCN(C(=O)C2CC2)CC1 ZINC000075857557 243123728 /nfs/dbraw/zinc/12/37/28/243123728.db2.gz MYMCCBPKFPMJFW-UHFFFAOYSA-N 1 2 361.446 -0.127 10 0 FBAELO O=S(=O)(NC[C@H]1OC[C@@H]([NH2+]Cc2cnc[nH]2)[C@@H]1O)c1ccccc1 ZINC000077264666 205038905 /nfs/dbraw/zinc/03/89/05/205038905.db2.gz VYCNKZDPSREZBQ-KFWWJZLASA-N 1 2 352.416 -0.394 10 0 FBAELO Cc1ccc(S(=O)(=O)NC[C@H]2OC[C@@H]([NH2+]Cc3cnc[nH]3)[C@@H]2O)cc1 ZINC000077264803 205039144 /nfs/dbraw/zinc/03/91/44/205039144.db2.gz WDGYZUFJVHZGEK-OAGGEKHMSA-N 1 2 366.443 -0.085 10 0 FBAELO Cc1ccc(S(=O)(=O)NC[C@H]2OC[C@@H]([NH2+]Cc3ncc[nH]3)[C@@H]2O)cc1 ZINC000077264810 208199377 /nfs/dbraw/zinc/19/93/77/208199377.db2.gz PMXSGVIXODFTAP-FMKPAKJESA-N 1 2 366.443 -0.085 10 0 FBAELO Nc1[nH+]cnc2c1c(Cc1ccccc1)nn2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O ZINC000077270965 484677588 /nfs/dbraw/zinc/67/75/88/484677588.db2.gz HNFBXNKTEDTNPF-ABYLEIOUSA-N 1 2 357.370 -0.389 10 0 in-vitro FBAELO Nc1[nH+]cnc2c1c(Cc1ccccc1)nn2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O ZINC000077270967 484677272 /nfs/dbraw/zinc/67/72/72/484677272.db2.gz HNFBXNKTEDTNPF-LRCAOYNASA-N 1 2 357.370 -0.389 10 0 in-vitro FBAELO Cc1[nH+]c[nH]c1CN1CCN(S(=O)(=O)C2CC2)[C@H]2CS(=O)(=O)C[C@H]21 ZINC000077487242 661763056 /nfs/dbraw/zinc/76/30/56/661763056.db2.gz IJNBPXPDMVEPFK-KGLIPLIRSA-N 1 2 374.488 -0.506 10 0 FBAELO Cn1ncnc1CNc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cn1 ZINC000078677454 483885160 /nfs/dbraw/zinc/88/51/60/483885160.db2.gz BLDLMYIBBANOBU-UHFFFAOYSA-N 1 2 351.436 -0.242 10 0 FBAELO COc1cc(N2CCCn3nc(CNS(C)(=O)=O)cc3C2)nc(N)[nH+]1 ZINC000082106247 661790076 /nfs/dbraw/zinc/79/00/76/661790076.db2.gz OVLSEKUBGGRIKY-UHFFFAOYSA-N 1 2 367.435 -0.277 10 0 FBAELO CCNC(=O)[C@@H]1C[C@@H](NC(=O)c2cc(S(N)(=O)=O)ccc2C)C[N@H+]1C ZINC000091424885 661810964 /nfs/dbraw/zinc/81/09/64/661810964.db2.gz USQJQQHVODYYOX-RISCZKNCSA-N 1 2 368.459 -0.419 10 0 FBAELO CCNC(=O)[C@@H]1C[C@@H](NC(=O)c2cc(S(N)(=O)=O)ccc2C)C[N@@H+]1C ZINC000091424885 661810961 /nfs/dbraw/zinc/81/09/61/661810961.db2.gz USQJQQHVODYYOX-RISCZKNCSA-N 1 2 368.459 -0.419 10 0 FBAELO COc1cc(CN2CC(O)C2)ccc1OC[C@H](O)C[NH+]1CCOCC1 ZINC000095501662 661825904 /nfs/dbraw/zinc/82/59/04/661825904.db2.gz XAAJFYCUAHWFPJ-MRXNPFEDSA-N 1 2 352.431 -0.056 10 0 FBAELO COc1cc(CN2CC(O)C2)ccc1OC[C@@H](O)C[NH+]1CCOCC1 ZINC000095501663 209063062 /nfs/dbraw/zinc/06/30/62/209063062.db2.gz XAAJFYCUAHWFPJ-INIZCTEOSA-N 1 2 352.431 -0.056 10 0 FBAELO Cc1nc(CN2CCN(Cc3[nH]c[nH+]c3C)[C@@H]3CS(=O)(=O)C[C@@H]32)no1 ZINC000095520264 658104302 /nfs/dbraw/zinc/10/43/02/658104302.db2.gz ORGFVXWOXBATIX-KGLIPLIRSA-N 1 2 366.447 -0.107 10 0 FBAELO CCn1cnnc1[C@@H]1CCC[N@@H+](Cc2nc3c([nH]2)n(C)c(=O)n(C)c3=O)C1 ZINC000103476073 243136867 /nfs/dbraw/zinc/13/68/67/243136867.db2.gz YRAJLUIDQWTZOV-LLVKDONJSA-N 1 2 372.433 -0.049 10 0 FBAELO CCn1cnnc1[C@@H]1CCC[N@H+](Cc2nc3c([nH]2)n(C)c(=O)n(C)c3=O)C1 ZINC000103476073 243136860 /nfs/dbraw/zinc/13/68/60/243136860.db2.gz YRAJLUIDQWTZOV-LLVKDONJSA-N 1 2 372.433 -0.049 10 0 FBAELO CCn1cnnc1[C@H]1CCC[N@@H+](Cc2nc3c([nH]2)n(C)c(=O)n(C)c3=O)C1 ZINC000103476075 243136321 /nfs/dbraw/zinc/13/63/21/243136321.db2.gz YRAJLUIDQWTZOV-NSHDSACASA-N 1 2 372.433 -0.049 10 0 FBAELO CCn1cnnc1[C@H]1CCC[N@H+](Cc2nc3c([nH]2)n(C)c(=O)n(C)c3=O)C1 ZINC000103476075 243136313 /nfs/dbraw/zinc/13/63/13/243136313.db2.gz YRAJLUIDQWTZOV-NSHDSACASA-N 1 2 372.433 -0.049 10 0 FBAELO C[C@@H](CNC(=O)CCn1[nH]c(=O)c2ccccc2c1=O)[NH+]1CCOCC1 ZINC000105995023 243140397 /nfs/dbraw/zinc/14/03/97/243140397.db2.gz MSWJMGCLOBNMCG-ZDUSSCGKSA-N 1 2 360.414 -0.083 10 0 FBAELO C[C@H](CNC(=O)CCn1[nH]c(=O)c2ccccc2c1=O)[NH+]1CCOCC1 ZINC000105995026 243142721 /nfs/dbraw/zinc/14/27/21/243142721.db2.gz MSWJMGCLOBNMCG-CYBMUJFWSA-N 1 2 360.414 -0.083 10 0 FBAELO Cn1c2[nH]c(C[N@H+]3CCCN(c4cccnn4)CC3)nc2c(=O)n(C)c1=O ZINC000106070416 243143069 /nfs/dbraw/zinc/14/30/69/243143069.db2.gz NSECYUSIWWNKCW-UHFFFAOYSA-N 1 2 370.417 -0.537 10 0 FBAELO Cn1c2[nH]c(C[N@@H+]3CCCN(c4cccnn4)CC3)nc2c(=O)n(C)c1=O ZINC000106070416 243143062 /nfs/dbraw/zinc/14/30/62/243143062.db2.gz NSECYUSIWWNKCW-UHFFFAOYSA-N 1 2 370.417 -0.537 10 0 FBAELO Cn1c2[nH]c(C[NH+]3CCC(Nc4cccnn4)CC3)nc2c(=O)n(C)c1=O ZINC000106081788 243144009 /nfs/dbraw/zinc/14/40/09/243144009.db2.gz AYYHORUEHWRADE-UHFFFAOYSA-N 1 2 370.417 -0.173 10 0 FBAELO C[C@@H]1CN(C(=O)C[NH+]2CCN(c3ccc4nncn4n3)CC2)C[C@H](C)O1 ZINC000106092774 243140821 /nfs/dbraw/zinc/14/08/21/243140821.db2.gz OWXRYAUCQZWFEN-OKILXGFUSA-N 1 2 359.434 -0.118 10 0 FBAELO C[C@H]1CN(C(=O)C[NH+]2CCN(c3ccc4nncn4n3)CC2)C[C@H](C)O1 ZINC000106092776 243140261 /nfs/dbraw/zinc/14/02/61/243140261.db2.gz OWXRYAUCQZWFEN-KBPBESRZSA-N 1 2 359.434 -0.118 10 0 FBAELO C[C@@H]1CN(C(=O)C[NH+]2CCN(c3ccc4nncn4n3)CC2)C[C@@H](C)O1 ZINC000106092778 243140909 /nfs/dbraw/zinc/14/09/09/243140909.db2.gz OWXRYAUCQZWFEN-ZIAGYGMSSA-N 1 2 359.434 -0.118 10 0 FBAELO COC(=O)CNC(=O)[C@H](C)N1CC[NH+](Cc2c(C)nn(C)c2C)CC1 ZINC000106142561 243144046 /nfs/dbraw/zinc/14/40/46/243144046.db2.gz XQMMHPRSWWQUOF-AWEZNQCLSA-N 1 2 351.451 -0.168 10 0 FBAELO COC(=O)CNC(=O)[C@@H](C)N1CC[NH+](Cc2c(C)nn(C)c2C)CC1 ZINC000106142563 243143029 /nfs/dbraw/zinc/14/30/29/243143029.db2.gz XQMMHPRSWWQUOF-CQSZACIVSA-N 1 2 351.451 -0.168 10 0 FBAELO COC(=O)CCNC(=O)CN1CC[NH+](Cc2c(C)nn(C)c2C)CC1 ZINC000106142872 536457632 /nfs/dbraw/zinc/45/76/32/536457632.db2.gz ZPGKNWKFGCKPEJ-UHFFFAOYSA-N 1 2 351.451 -0.166 10 0 FBAELO CC(C)(C)n1cc(C[NH+]2CCN(CC(=O)N3CCNC(=O)C3)CC2)cn1 ZINC000106145225 243144156 /nfs/dbraw/zinc/14/41/56/243144156.db2.gz ZRGIVFWLGQHRSY-UHFFFAOYSA-N 1 2 362.478 -0.286 10 0 FBAELO C[C@H](NC(=O)C[N@H+]1CCCN(Cc2cnn(C)c2)CC1)C(=O)N(C)C ZINC000106154915 243142541 /nfs/dbraw/zinc/14/25/41/243142541.db2.gz LMMHOOUPSXHJKT-AWEZNQCLSA-N 1 2 350.467 -0.479 10 0 FBAELO C[C@H](NC(=O)C[N@@H+]1CCCN(Cc2cnn(C)c2)CC1)C(=O)N(C)C ZINC000106154915 243142533 /nfs/dbraw/zinc/14/25/33/243142533.db2.gz LMMHOOUPSXHJKT-AWEZNQCLSA-N 1 2 350.467 -0.479 10 0 FBAELO C[C@@H](NC(=O)C[N@H+]1CCCN(Cc2cnn(C)c2)CC1)C(=O)N(C)C ZINC000106154917 243143787 /nfs/dbraw/zinc/14/37/87/243143787.db2.gz LMMHOOUPSXHJKT-CQSZACIVSA-N 1 2 350.467 -0.479 10 0 FBAELO C[C@@H](NC(=O)C[N@@H+]1CCCN(Cc2cnn(C)c2)CC1)C(=O)N(C)C ZINC000106154917 243143782 /nfs/dbraw/zinc/14/37/82/243143782.db2.gz LMMHOOUPSXHJKT-CQSZACIVSA-N 1 2 350.467 -0.479 10 0 FBAELO CCCNC(=O)CN(C)C(=O)C[N@H+]1CCCN(Cc2cnn(C)c2)CC1 ZINC000106156269 535053245 /nfs/dbraw/zinc/05/32/45/535053245.db2.gz NJOHRFKHQOSROF-UHFFFAOYSA-N 1 2 364.494 -0.088 10 0 FBAELO CCCNC(=O)CN(C)C(=O)C[N@@H+]1CCCN(Cc2cnn(C)c2)CC1 ZINC000106156269 535053244 /nfs/dbraw/zinc/05/32/44/535053244.db2.gz NJOHRFKHQOSROF-UHFFFAOYSA-N 1 2 364.494 -0.088 10 0 FBAELO Nc1c(C(=O)C[N@H+]2CCC[C@@H](Cn3cncn3)C2)c(=O)[nH]c(=O)n1C1CC1 ZINC000106174324 243142030 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NRTMLUPIFOAHJD-NSHDSACASA-N 1 2 358.406 -0.536 10 0 FBAELO Cn1c2[nH]c(C[N@H+]3CCC[C@@H](Cn4cncn4)C3)nc2c(=O)n(C)c1=O ZINC000106174561 243139934 /nfs/dbraw/zinc/13/99/34/243139934.db2.gz NRTMLUPIFOAHJD-LLVKDONJSA-N 1 2 358.406 -0.536 10 0 FBAELO Cn1c2[nH]c(C[N@@H+]3CCC[C@@H](Cn4cncn4)C3)nc2c(=O)n(C)c1=O ZINC000106174561 243139927 /nfs/dbraw/zinc/13/99/27/243139927.db2.gz NRTMLUPIFOAHJD-LLVKDONJSA-N 1 2 358.406 -0.536 10 0 FBAELO CCn1c(N)c(C(=O)C[N@H+]2CCC[C@H](Cn3cncn3)C2)c(=O)[nH]c1=O ZINC000106175156 243141609 /nfs/dbraw/zinc/14/16/09/243141609.db2.gz ZMDATAIJYKLLDZ-NSHDSACASA-N 1 2 361.406 -0.675 10 0 FBAELO CCn1c(N)c(C(=O)C[N@@H+]2CCC[C@H](Cn3cncn3)C2)c(=O)[nH]c1=O ZINC000106175156 243141604 /nfs/dbraw/zinc/14/16/04/243141604.db2.gz ZMDATAIJYKLLDZ-NSHDSACASA-N 1 2 361.406 -0.675 10 0 FBAELO CCn1c(N)c(C(=O)C[N@H+]2CCC[C@@H](Cn3cncn3)C2)c(=O)[nH]c1=O ZINC000106175160 243141279 /nfs/dbraw/zinc/14/12/79/243141279.db2.gz ZMDATAIJYKLLDZ-LLVKDONJSA-N 1 2 361.406 -0.675 10 0 FBAELO 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O=C(NC[C@H](O)C[NH+]1CCOCC1)c1cn(Cc2cccc(F)c2)nn1 ZINC000133016041 243182297 /nfs/dbraw/zinc/18/22/97/243182297.db2.gz BSMXJLPTLSMUDD-HNNXBMFYSA-N 1 2 363.393 -0.112 10 0 FBAELO O=C(NC[C@@H](O)C[NH+]1CCOCC1)c1cn(Cc2cccc(F)c2)nn1 ZINC000133016203 243181310 /nfs/dbraw/zinc/18/13/10/243181310.db2.gz BSMXJLPTLSMUDD-OAHLLOKOSA-N 1 2 363.393 -0.112 10 0 FBAELO CN(Cc1cnn(C)c1)C(=O)C[NH+]1CCN(c2ccc3nncn3n2)CC1 ZINC000170941782 484290282 /nfs/dbraw/zinc/29/02/82/484290282.db2.gz OXNCRZWVDGQMSE-UHFFFAOYSA-N 1 2 369.433 -0.362 10 0 FBAELO CCOc1ccnc(N2CC[NH+](Cc3cc(=O)n(C)c(=O)n3C)CC2)n1 ZINC000170943467 535557537 /nfs/dbraw/zinc/55/75/37/535557537.db2.gz LNMNCGJHULESJY-UHFFFAOYSA-N 1 2 360.418 -0.405 10 0 FBAELO CCOc1cc(C)nc(N2CC[NH+](Cc3cc(=O)n(C)c(=O)n3C)CC2)n1 ZINC000170943545 243205936 /nfs/dbraw/zinc/20/59/36/243205936.db2.gz AXGWHXLOBGUKAX-UHFFFAOYSA-N 1 2 374.445 -0.097 10 0 FBAELO Cn1c2ccc(S(=O)(=O)NC[C@@H]3C[N@@H+](C)CCO3)cc2n(C)c1=O ZINC000171094301 243205660 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FBAELO O=C(C[N@H+]1CCO[C@@H](Cn2cccn2)C1)N1CCN(c2cnccn2)CC1 ZINC000171510986 484004275 /nfs/dbraw/zinc/00/42/75/484004275.db2.gz IZYCGGULZBNSHX-MRXNPFEDSA-N 1 2 371.445 -0.277 10 0 FBAELO O=C(C[N@@H+]1CCO[C@@H](Cn2cccn2)C1)N1CCN(c2cnccn2)CC1 ZINC000171510986 484004270 /nfs/dbraw/zinc/00/42/70/484004270.db2.gz IZYCGGULZBNSHX-MRXNPFEDSA-N 1 2 371.445 -0.277 10 0 FBAELO Cn1c(N)c(C(=O)C[N@H+]2CC[C@H](CNc3ccccn3)C2)c(=O)n(C)c1=O ZINC000171647488 243207565 /nfs/dbraw/zinc/20/75/65/243207565.db2.gz YYZZAHIWJDTOHF-GFCCVEGCSA-N 1 2 372.429 -0.322 10 0 FBAELO Cn1c(N)c(C(=O)C[N@H+]2CC[C@H](CNc3cccc[nH+]3)C2)c(=O)n(C)c1=O ZINC000171647488 243207558 /nfs/dbraw/zinc/20/75/58/243207558.db2.gz YYZZAHIWJDTOHF-GFCCVEGCSA-N 1 2 372.429 -0.322 10 0 FBAELO Cn1c(N)c(C(=O)C[N@@H+]2CC[C@H](CNc3cccc[nH+]3)C2)c(=O)n(C)c1=O ZINC000171647488 243207551 /nfs/dbraw/zinc/20/75/51/243207551.db2.gz YYZZAHIWJDTOHF-GFCCVEGCSA-N 1 2 372.429 -0.322 10 0 FBAELO Cn1c(N)c(C(=O)C[N@H+]2CC[C@@H](CNc3ccccn3)C2)c(=O)n(C)c1=O ZINC000171647494 243209376 /nfs/dbraw/zinc/20/93/76/243209376.db2.gz YYZZAHIWJDTOHF-LBPRGKRZSA-N 1 2 372.429 -0.322 10 0 FBAELO Cn1c(N)c(C(=O)C[N@H+]2CC[C@@H](CNc3cccc[nH+]3)C2)c(=O)n(C)c1=O ZINC000171647494 243209367 /nfs/dbraw/zinc/20/93/67/243209367.db2.gz YYZZAHIWJDTOHF-LBPRGKRZSA-N 1 2 372.429 -0.322 10 0 FBAELO Cn1c(N)c(C(=O)C[N@@H+]2CC[C@@H](CNc3cccc[nH+]3)C2)c(=O)n(C)c1=O ZINC000171647494 243209363 /nfs/dbraw/zinc/20/93/63/243209363.db2.gz YYZZAHIWJDTOHF-LBPRGKRZSA-N 1 2 372.429 -0.322 10 0 FBAELO COCCCNC(=O)[C@H](C)[NH+]1CCN(Cc2nnnn2C(C)C)CC1 ZINC000171703314 484007473 /nfs/dbraw/zinc/00/74/73/484007473.db2.gz LVPYOIVRCNIQEL-AWEZNQCLSA-N 1 2 353.471 -0.087 10 0 FBAELO COCCCNC(=O)[C@@H](C)[NH+]1CCN(Cc2nnnn2C(C)C)CC1 ZINC000171703318 484008463 /nfs/dbraw/zinc/00/84/63/484008463.db2.gz LVPYOIVRCNIQEL-CQSZACIVSA-N 1 2 353.471 -0.087 10 0 FBAELO CS(=O)(=O)CC[NH+]1CCC(NC(=O)N2CC[N@H+]3CCC[C@@H]3C2)CC1 ZINC000171908226 243209222 /nfs/dbraw/zinc/20/92/22/243209222.db2.gz 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Cn1cc(C[NH+]2CCCN(C(=O)NC[C@H]3C[N@@H+](C)CCO3)CC2)cn1 ZINC000172150071 243208269 /nfs/dbraw/zinc/20/82/69/243208269.db2.gz KNCFVKFYKWLHSF-INIZCTEOSA-N 1 2 350.467 -0.032 10 0 FBAELO Cn1cc(C[NH+]2CCCN(C(=O)NC[C@H]3C[N@H+](C)CCO3)CC2)cn1 ZINC000172150071 243208263 /nfs/dbraw/zinc/20/82/63/243208263.db2.gz KNCFVKFYKWLHSF-INIZCTEOSA-N 1 2 350.467 -0.032 10 0 FBAELO Cc1nn(C)c(C)c1C[NH+]1CCN(C(=O)CCNS(C)(=O)=O)CC1 ZINC000172224608 485073319 /nfs/dbraw/zinc/07/33/19/485073319.db2.gz XEBZPDZHZBPVEF-UHFFFAOYSA-N 1 2 357.480 -0.380 10 0 FBAELO O=C(Cn1c(=O)[nH]c2ccccc2c1=O)N1CC[C@H]([NH+]2CCOCC2)C1 ZINC000172753696 243207486 /nfs/dbraw/zinc/20/74/86/243207486.db2.gz FOZDCTINMHSAIO-ZDUSSCGKSA-N 1 2 358.398 -0.377 10 0 FBAELO O=C(Cn1c(=O)[nH]c2ccccc2c1=O)N1CC[C@@H]([NH+]2CCOCC2)C1 ZINC000172753700 243209350 /nfs/dbraw/zinc/20/93/50/243209350.db2.gz FOZDCTINMHSAIO-CYBMUJFWSA-N 1 2 358.398 -0.377 10 0 FBAELO Cn1c2ncn(CC[NH+]3CCN(Cc4ccon4)CC3)c2c(=O)n(C)c1=O ZINC000173630436 243213498 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359.434 -0.032 10 0 FBAELO C[C@H]1CN(C(=O)CN(C)c2ncnc3[nH]cnc32)C[C@H]1[NH+]1CCOCC1 ZINC000173967268 243217743 /nfs/dbraw/zinc/21/77/43/243217743.db2.gz QFIWZSCVNJOEEN-QWHCGFSZSA-N 1 2 359.434 -0.032 10 0 FBAELO CNC(=O)[C@H](NC(=O)CN1CC[C@H]([NH+]2CCOCC2)C1)c1ccccc1 ZINC000173983911 243216026 /nfs/dbraw/zinc/21/60/26/243216026.db2.gz JFPYKRRYHPEDDK-FUHWJXTLSA-N 1 2 360.458 -0.004 10 0 FBAELO CNC(=O)[C@H](NC(=O)C[N@H+]1CC[C@H](N2CCOCC2)C1)c1ccccc1 ZINC000173983911 243216019 /nfs/dbraw/zinc/21/60/19/243216019.db2.gz JFPYKRRYHPEDDK-FUHWJXTLSA-N 1 2 360.458 -0.004 10 0 FBAELO CNC(=O)[C@H](NC(=O)C[N@@H+]1CC[C@H](N2CCOCC2)C1)c1ccccc1 ZINC000173983911 243216012 /nfs/dbraw/zinc/21/60/12/243216012.db2.gz JFPYKRRYHPEDDK-FUHWJXTLSA-N 1 2 360.458 -0.004 10 0 FBAELO CNC(=O)[C@@H](NC(=O)CN1CC[C@H]([NH+]2CCOCC2)C1)c1ccccc1 ZINC000173983925 536351346 /nfs/dbraw/zinc/35/13/46/536351346.db2.gz JFPYKRRYHPEDDK-WMZOPIPTSA-N 1 2 360.458 -0.004 10 0 FBAELO CNC(=O)[C@@H](NC(=O)C[N@H+]1CC[C@H](N2CCOCC2)C1)c1ccccc1 ZINC000173983925 536351344 /nfs/dbraw/zinc/35/13/44/536351344.db2.gz JFPYKRRYHPEDDK-WMZOPIPTSA-N 1 2 360.458 -0.004 10 0 FBAELO CNC(=O)[C@@H](NC(=O)C[N@@H+]1CC[C@H](N2CCOCC2)C1)c1ccccc1 ZINC000173983925 536351342 /nfs/dbraw/zinc/35/13/42/536351342.db2.gz JFPYKRRYHPEDDK-WMZOPIPTSA-N 1 2 360.458 -0.004 10 0 FBAELO Cc1nc(CN2CCCN(C(=O)NCC[NH+]3CCOCC3)CC2)no1 ZINC000173992364 243218065 /nfs/dbraw/zinc/21/80/65/243218065.db2.gz AGAQQCXMIBIKTI-UHFFFAOYSA-N 1 2 352.439 -0.072 10 0 FBAELO Cc1nc(CN2CCCN(C(=O)NC[C@@H]3C[N@@H+](C)CCO3)CC2)no1 ZINC000174749802 243215541 /nfs/dbraw/zinc/21/55/41/243215541.db2.gz MYFFQQIYFTTXJD-CQSZACIVSA-N 1 2 352.439 -0.074 10 0 FBAELO Cc1nc(CN2CCCN(C(=O)NC[C@@H]3C[N@H+](C)CCO3)CC2)no1 ZINC000174749802 243215536 /nfs/dbraw/zinc/21/55/36/243215536.db2.gz MYFFQQIYFTTXJD-CQSZACIVSA-N 1 2 352.439 -0.074 10 0 FBAELO Cc1nc(CN2CCCN(C(=O)NC[C@H]3C[N@@H+](C)CCO3)CC2)no1 ZINC000174749814 243217771 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CCOCCNC(=O)C[NH+]1CCN(c2nc(C)nc3c2cnn3C)CC1 ZINC000175963132 243220580 /nfs/dbraw/zinc/22/05/80/243220580.db2.gz HIHNVDOXCJMCDY-UHFFFAOYSA-N 1 2 361.450 -0.054 10 0 FBAELO CC(C)[N@H+]1CCO[C@H](CN2CCN(C(=O)CCc3nc[nH]n3)CC2)C1 ZINC000177199781 484492588 /nfs/dbraw/zinc/49/25/88/484492588.db2.gz JXPPFZUIUMTXAK-OAHLLOKOSA-N 1 2 350.467 -0.009 10 0 FBAELO CC(C)[N@@H+]1CCO[C@H](CN2CCN(C(=O)CCc3nc[nH]n3)CC2)C1 ZINC000177199781 484492583 /nfs/dbraw/zinc/49/25/83/484492583.db2.gz JXPPFZUIUMTXAK-OAHLLOKOSA-N 1 2 350.467 -0.009 10 0 FBAELO CC(C)[N@H+]1CCO[C@@H](CN2CCN(C(=O)CCc3nc[nH]n3)CC2)C1 ZINC000177199797 484493516 /nfs/dbraw/zinc/49/35/16/484493516.db2.gz JXPPFZUIUMTXAK-HNNXBMFYSA-N 1 2 350.467 -0.009 10 0 FBAELO CC(C)[N@@H+]1CCO[C@@H](CN2CCN(C(=O)CCc3nc[nH]n3)CC2)C1 ZINC000177199797 484493511 /nfs/dbraw/zinc/49/35/11/484493511.db2.gz JXPPFZUIUMTXAK-HNNXBMFYSA-N 1 2 350.467 -0.009 10 0 FBAELO Cn1cnc2c1c(=O)n(CC(=O)N1CCC[C@@H]1Cn1cc[nH+]c1)c(=O)n2C ZINC000177769584 483667258 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