smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc([C@@H](CNC(=O)c2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)N2CCCC2)cc1 ZINC000514293738 1066234221 /nfs/dbraw/zinc/23/42/21/1066234221.db2.gz XHALFKXDHBWWPZ-JOCHJYFZSA-N 0 1 503.621 2.292 20 0 KEADMN COc1ccc([C@H](CNC(=O)c2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)N2CCCC2)cc1 ZINC000514293739 1066234056 /nfs/dbraw/zinc/23/40/56/1066234056.db2.gz XHALFKXDHBWWPZ-QFIPXVFZSA-N 0 1 503.621 2.292 20 0 KEADMN COCCN(C(=O)CSc1nc(-c2ccc(Cl)cc2)n[nH]1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O ZINC000514293773 1066234132 /nfs/dbraw/zinc/23/41/32/1066234132.db2.gz XHVOMHOCXHRBCR-UHFFFAOYSA-N 0 1 508.004 2.397 20 0 KEADMN COc1ccccc1[C@H](CNC(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCCC1 ZINC000514295250 1066238256 /nfs/dbraw/zinc/23/82/56/1066238256.db2.gz AXBQWVFJMKNTJN-DEOSSOPVSA-N 0 1 528.675 2.262 20 0 KEADMN CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCN(CC)CC2)cc1 ZINC000514295253 1066238072 /nfs/dbraw/zinc/23/80/72/1066238072.db2.gz DPQNCMWMLUOUAL-UHFFFAOYSA-N 0 1 593.772 2.132 20 0 KEADMN COc1ccccc1[C@@H](CNC(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCCC1 ZINC000514295254 1066238185 /nfs/dbraw/zinc/23/81/85/1066238185.db2.gz AXBQWVFJMKNTJN-XMMPIXPASA-N 0 1 528.675 2.262 20 0 KEADMN COC(=O)c1sc(S(=O)(=O)N[C@@H](CCSC)C(=O)Nc2cccc(CO)c2)c(C(=O)OC)c1C ZINC000514295317 1066239566 /nfs/dbraw/zinc/23/95/66/1066239566.db2.gz CWMUSPWUAFVWAT-HNNXBMFYSA-N 0 1 530.646 2.161 20 0 KEADMN COC(=O)c1sc(S(=O)(=O)N[C@H](CCSC)C(=O)Nc2cccc(CO)c2)c(C(=O)OC)c1C ZINC000514295318 1066239686 /nfs/dbraw/zinc/23/96/86/1066239686.db2.gz CWMUSPWUAFVWAT-OAHLLOKOSA-N 0 1 530.646 2.161 20 0 KEADMN O=S(=O)(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1NC[C@@H]1CCCO1)c1cc(F)cc(F)c1 ZINC000514295638 1066242381 /nfs/dbraw/zinc/24/23/81/1066242381.db2.gz CRIMLGNPLDZAFM-KRWDZBQOSA-N 0 1 517.576 2.377 20 0 KEADMN O=S(=O)(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1NC[C@H]1CCCO1)c1cc(F)cc(F)c1 ZINC000514295643 1066242242 /nfs/dbraw/zinc/24/22/42/1066242242.db2.gz CRIMLGNPLDZAFM-QGZVFWFLSA-N 0 1 517.576 2.377 20 0 KEADMN CCCn1c(N)c(N(CCOC)C(=O)CCC(=O)NC[C@@H](c2ccccc2Cl)N2CCCC2)c(=O)[nH]c1=O ZINC000514295780 1066241841 /nfs/dbraw/zinc/24/18/41/1066241841.db2.gz KQEGZMATQZTTAJ-FQEVSTJZSA-N 0 1 549.072 2.307 20 0 KEADMN CCCn1c(N)c(N(CCOC)C(=O)CCC(=O)NC[C@H](c2ccccc2Cl)N2CCCC2)c(=O)[nH]c1=O ZINC000514295785 1066241548 /nfs/dbraw/zinc/24/15/48/1066241548.db2.gz KQEGZMATQZTTAJ-HXUWFJFHSA-N 0 1 549.072 2.307 20 0 KEADMN COC(=O)c1sc(S(=O)(=O)N[C@@H](CCSC)C(=O)NCc2ccc(OC)c(C(=O)OC)c2)c(C(=O)OC)c1C ZINC000514295906 1066241719 /nfs/dbraw/zinc/24/17/19/1066241719.db2.gz GLNAUVXTNOBQHP-INIZCTEOSA-N 0 1 602.709 2.141 20 0 KEADMN COC(=O)c1sc(S(=O)(=O)N[C@H](CCSC)C(=O)NCc2ccc(OC)c(C(=O)OC)c2)c(C(=O)OC)c1C ZINC000514295908 1066242426 /nfs/dbraw/zinc/24/24/26/1066242426.db2.gz GLNAUVXTNOBQHP-MRXNPFEDSA-N 0 1 602.709 2.141 20 0 KEADMN CCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)[C@H]2CC(=O)N(c3ccccc3Cl)C2)CC1 ZINC000514296139 1066241007 /nfs/dbraw/zinc/24/10/07/1066241007.db2.gz JZZDUUVIJGVAEB-FQEVSTJZSA-N 0 1 576.119 2.494 20 0 KEADMN CCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)[C@@H]2CC(=O)N(c3ccccc3Cl)C2)CC1 ZINC000514296143 1066240950 /nfs/dbraw/zinc/24/09/50/1066240950.db2.gz JZZDUUVIJGVAEB-HXUWFJFHSA-N 0 1 576.119 2.494 20 0 KEADMN CCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)CCc2ccc(OC)c(OC)c2)CC1 ZINC000514296145 1066240358 /nfs/dbraw/zinc/24/03/58/1066240358.db2.gz KAEDFTAYHMEUBO-UHFFFAOYSA-N 0 1 546.690 2.438 20 0 KEADMN COC(=O)c1sc(S(=O)(=O)N[C@@H](CCSC)C(=O)N(C)Cc2ccc3c(c2)OCCO3)c(C(=O)OC)c1C ZINC000514296397 1066249074 /nfs/dbraw/zinc/24/90/74/1066249074.db2.gz KPBMKRFUXQXRJK-INIZCTEOSA-N 0 1 586.710 2.460 20 0 KEADMN COC(=O)c1sc(S(=O)(=O)N[C@H](CCSC)C(=O)N(C)Cc2ccc3c(c2)OCCO3)c(C(=O)OC)c1C ZINC000514296398 1066249013 /nfs/dbraw/zinc/24/90/13/1066249013.db2.gz KPBMKRFUXQXRJK-MRXNPFEDSA-N 0 1 586.710 2.460 20 0 KEADMN CCOc1ccc(NC(=O)CNS(=O)(=O)c2c(F)cccc2F)cc1S(=O)(=O)N1CCCC1 ZINC000514296463 1066248531 /nfs/dbraw/zinc/24/85/31/1066248531.db2.gz MELYEUHSVLAWJG-UHFFFAOYSA-N 0 1 503.549 2.065 20 0 KEADMN CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3C[C@@H](C)O[C@@H](C)C3)cc2)cc1 ZINC000514296785 1066246110 /nfs/dbraw/zinc/24/61/10/1066246110.db2.gz KRMXLAWTZWHPAF-HDICACEKSA-N 0 1 545.705 2.316 20 0 KEADMN CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)cc2)cc1 ZINC000514296787 1066246674 /nfs/dbraw/zinc/24/66/74/1066246674.db2.gz KRMXLAWTZWHPAF-QZTJIDSGSA-N 0 1 545.705 2.316 20 0 KEADMN CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)cc2)cc1 ZINC000514296789 1066246609 /nfs/dbraw/zinc/24/66/09/1066246609.db2.gz KRMXLAWTZWHPAF-ROUUACIJSA-N 0 1 545.705 2.316 20 0 KEADMN CCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)c2ccc3c(c2)NC(=O)CS3)CC1 ZINC000514297050 1066244858 /nfs/dbraw/zinc/24/48/58/1066244858.db2.gz RLQULNQIGQJASQ-UHFFFAOYSA-N 0 1 545.687 2.146 20 0 KEADMN CC(=O)c1cccc(S(=O)(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2NC[C@@H]2CCCO2)c1 ZINC000514297137 1066244183 /nfs/dbraw/zinc/24/41/83/1066244183.db2.gz NXNCHZDJMBPOGA-IBGZPJMESA-N 0 1 523.633 2.302 20 0 KEADMN CC(=O)c1cccc(S(=O)(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2NC[C@H]2CCCO2)c1 ZINC000514297140 1066244211 /nfs/dbraw/zinc/24/42/11/1066244211.db2.gz NXNCHZDJMBPOGA-LJQANCHMSA-N 0 1 523.633 2.302 20 0 KEADMN CNC(=O)c1cccc(NC(=O)[C@H](CCSC)NS(=O)(=O)c2sc(C(=O)OC)c(C)c2C(=O)OC)c1 ZINC000514297312 1066249620 /nfs/dbraw/zinc/24/96/20/1066249620.db2.gz RLZGUZYMEVKQRG-HNNXBMFYSA-N 0 1 557.672 2.028 20 0 KEADMN CNC(=O)c1cccc(NC(=O)[C@@H](CCSC)NS(=O)(=O)c2sc(C(=O)OC)c(C)c2C(=O)OC)c1 ZINC000514297314 1066249769 /nfs/dbraw/zinc/24/97/69/1066249769.db2.gz RLZGUZYMEVKQRG-OAHLLOKOSA-N 0 1 557.672 2.028 20 0 KEADMN COC(=O)c1sc(S(=O)(=O)N[C@@H](CCSC)C(=O)NCc2ccc(OC)cc2)c(C(=O)OC)c1C ZINC000514297351 1066250223 /nfs/dbraw/zinc/25/02/23/1066250223.db2.gz SBZLRWSNGUEYHL-INIZCTEOSA-N 0 1 544.673 2.355 20 0 KEADMN COC(=O)c1sc(S(=O)(=O)N[C@H](CCSC)C(=O)NCc2ccc(OC)cc2)c(C(=O)OC)c1C ZINC000514297357 1066250406 /nfs/dbraw/zinc/25/04/06/1066250406.db2.gz SBZLRWSNGUEYHL-MRXNPFEDSA-N 0 1 544.673 2.355 20 0 KEADMN CN(C1CCCCC1)S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 ZINC000514297605 1066253293 /nfs/dbraw/zinc/25/32/93/1066253293.db2.gz PVULMJHSPCKOBE-UHFFFAOYSA-N 0 1 557.716 2.462 20 0 KEADMN COc1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OCC(F)(F)F)cc1OC ZINC000514297754 1066251635 /nfs/dbraw/zinc/25/16/35/1066251635.db2.gz RTZKTXFZGHTACC-UHFFFAOYSA-N 0 1 540.538 2.467 20 0 KEADMN COC(=O)c1sc(S(=O)(=O)N[C@@H](CCSC)C(=O)N2CCN(Cc3ccccc3)CC2)c(C(=O)OC)c1C ZINC000514297884 1066252688 /nfs/dbraw/zinc/25/26/88/1066252688.db2.gz WIIIIUPTULMKDS-IBGZPJMESA-N 0 1 583.754 2.374 20 0 KEADMN COC(=O)c1sc(S(=O)(=O)N[C@H](CCSC)C(=O)N2CCN(Cc3ccccc3)CC2)c(C(=O)OC)c1C ZINC000514297885 1066252835 /nfs/dbraw/zinc/25/28/35/1066252835.db2.gz WIIIIUPTULMKDS-LJQANCHMSA-N 0 1 583.754 2.374 20 0 KEADMN CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCN(CC)CC2)ccc1C ZINC000514298024 1066252198 /nfs/dbraw/zinc/25/21/98/1066252198.db2.gz ZLBQCXOIEQRXJR-UHFFFAOYSA-N 0 1 607.799 2.441 20 0 KEADMN COC(=O)c1sc(S(=O)(=O)N[C@@H](CCSC)C(=O)NCCc2ccccc2)c(C(=O)OC)c1C ZINC000514298104 1066252900 /nfs/dbraw/zinc/25/29/00/1066252900.db2.gz YAJQSECGOMQKFD-INIZCTEOSA-N 0 1 528.674 2.389 20 0 KEADMN COC(=O)c1sc(S(=O)(=O)N[C@H](CCSC)C(=O)NCCc2ccccc2)c(C(=O)OC)c1C ZINC000514298106 1066252726 /nfs/dbraw/zinc/25/27/26/1066252726.db2.gz YAJQSECGOMQKFD-MRXNPFEDSA-N 0 1 528.674 2.389 20 0 KEADMN COC(=O)c1sc(S(=O)(=O)N[C@@H](CCSC)C(=O)NC[C@@H](c2ccc(F)cc2)N2CCOCC2)c(C(=O)OC)c1C ZINC000514298141 1066251488 /nfs/dbraw/zinc/25/14/88/1066251488.db2.gz YTRWYPGLDURJJS-PMACEKPBSA-N 0 1 631.770 2.359 20 0 KEADMN COC(=O)c1sc(S(=O)(=O)N[C@H](CCSC)C(=O)NC[C@@H](c2ccc(F)cc2)N2CCOCC2)c(C(=O)OC)c1C ZINC000514298142 1066251580 /nfs/dbraw/zinc/25/15/80/1066251580.db2.gz YTRWYPGLDURJJS-UXHICEINSA-N 0 1 631.770 2.359 20 0 KEADMN COC(=O)c1sc(S(=O)(=O)N[C@@H](CCSC)C(=O)NC[C@H](c2ccc(F)cc2)N2CCOCC2)c(C(=O)OC)c1C ZINC000514298143 1066251707 /nfs/dbraw/zinc/25/17/07/1066251707.db2.gz YTRWYPGLDURJJS-VQTJNVASSA-N 0 1 631.770 2.359 20 0 KEADMN COC(=O)c1sc(S(=O)(=O)N[C@H](CCSC)C(=O)NC[C@H](c2ccc(F)cc2)N2CCOCC2)c(C(=O)OC)c1C ZINC000514298144 1066251761 /nfs/dbraw/zinc/25/17/61/1066251761.db2.gz YTRWYPGLDURJJS-WOJBJXKFSA-N 0 1 631.770 2.359 20 0 KEADMN COC(=O)c1sc(S(=O)(=O)N[C@H](CCSC)C(=O)Nc2ccc3c(c2)OCO3)c(C(=O)OC)c1C ZINC000514298153 1066251654 /nfs/dbraw/zinc/25/16/54/1066251654.db2.gz YZEDJFBJRIUPQF-CYBMUJFWSA-N 0 1 544.629 2.397 20 0 KEADMN COC(=O)c1sc(S(=O)(=O)N[C@@H](CCSC)C(=O)Nc2ccc3c(c2)OCO3)c(C(=O)OC)c1C ZINC000514298155 1066251444 /nfs/dbraw/zinc/25/14/44/1066251444.db2.gz YZEDJFBJRIUPQF-ZDUSSCGKSA-N 0 1 544.629 2.397 20 0 KEADMN CCN(CC)S(=O)(=O)c1cc(NS(=O)(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)ccc1Cl ZINC000514298225 1066250903 /nfs/dbraw/zinc/25/09/03/1066250903.db2.gz XIOVNECELLLEAX-UHFFFAOYSA-N 0 1 552.096 2.192 20 0 KEADMN O=S(=O)(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(F)(F)F)c1ccc2c(c1)OCCO2 ZINC000514298280 1066252094 /nfs/dbraw/zinc/25/20/94/1066252094.db2.gz YYTJTDGRJHLGSN-UHFFFAOYSA-N 0 1 538.522 2.221 20 0 KEADMN CCN(CC)S(=O)(=O)c1ccc(N2CCN(CC)CC2)c(NC(=O)[C@H]2CC(=O)N(Cc3ccco3)C2)c1 ZINC000514298793 1066255656 /nfs/dbraw/zinc/25/56/56/1066255656.db2.gz GCYSIRZRDAYHEV-FQEVSTJZSA-N 0 1 531.679 2.439 20 0 KEADMN CCN(CC)S(=O)(=O)c1ccc(N2CCN(CC)CC2)c(NC(=O)[C@@H]2CC(=O)N(Cc3ccco3)C2)c1 ZINC000514298794 1066255739 /nfs/dbraw/zinc/25/57/39/1066255739.db2.gz GCYSIRZRDAYHEV-HXUWFJFHSA-N 0 1 531.679 2.439 20 0 KEADMN CCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)[C@@H](C)N2C(=O)c3ccc(Br)cc3C2=O)CC1 ZINC000514298920 1066255085 /nfs/dbraw/zinc/25/50/85/1066255085.db2.gz BGVIVJXRAYTNGU-GOSISDBHSA-N 0 1 634.553 2.235 20 0 KEADMN CCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)[C@H](C)N2C(=O)c3ccc(Br)cc3C2=O)CC1 ZINC000514298923 1066255153 /nfs/dbraw/zinc/25/51/53/1066255153.db2.gz BGVIVJXRAYTNGU-SFHVURJKSA-N 0 1 634.553 2.235 20 0 KEADMN CCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)CC1 ZINC000514299279 1066254712 /nfs/dbraw/zinc/25/47/12/1066254712.db2.gz JPHDBCFXNVZHTB-UHFFFAOYSA-N 0 1 645.848 2.378 20 0 KEADMN CCS(=O)(=O)c1ccc(O)c(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)c1 ZINC000514299409 1066260940 /nfs/dbraw/zinc/26/09/40/1066260940.db2.gz FDSJOCUJKXZFQE-UHFFFAOYSA-N 0 1 524.617 2.387 20 0 KEADMN CCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)CCc2c(C)noc2C)CC1 ZINC000514299734 1066258651 /nfs/dbraw/zinc/25/86/51/1066258651.db2.gz PZXXXUMEXVKXOQ-UHFFFAOYSA-N 0 1 505.641 2.026 20 0 KEADMN CCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)CCc2cccc(OC)c2OC)CC1 ZINC000514299829 1066258554 /nfs/dbraw/zinc/25/85/54/1066258554.db2.gz JLDVFGQEMHTFCG-UHFFFAOYSA-N 0 1 546.690 2.438 20 0 KEADMN CCN(CC)S(=O)(=O)c1ccc([C@H](C)NCC(=O)Nc2sc(C(=O)OC)c(CC(=O)OC)c2C(=O)OC)cc1 ZINC000514299979 1066258176 /nfs/dbraw/zinc/25/81/76/1066258176.db2.gz 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CCN(CC)S(=O)(=O)c1ccc(N2CCN(CC)CC2)c(NC(=O)CCN2C(=O)[C@@H]3CCCC[C@@H]3C2=O)c1 ZINC000514405529 1066352295 /nfs/dbraw/zinc/35/22/95/1066352295.db2.gz XHBHTXRFUVOWIK-SZPZYZBQSA-N 0 1 547.722 2.363 20 0 KEADMN CCN(CC)S(=O)(=O)c1ccc(N2CCN(CC)CC2)c(NC(=O)CCN2C(=O)[C@H]3CCCC[C@@H]3C2=O)c1 ZINC000514405530 1066352330 /nfs/dbraw/zinc/35/23/30/1066352330.db2.gz XHBHTXRFUVOWIK-VXKWHMMOSA-N 0 1 547.722 2.363 20 0 KEADMN O=C(CC[C@@H]1NC(=O)N(c2ccc(Cl)cc2)C1=O)NCCCCN1CCN(c2ncccn2)CC1 ZINC000593827640 1066356424 /nfs/dbraw/zinc/35/64/24/1066356424.db2.gz LGXCPDOMRRSTDM-FQEVSTJZSA-N 0 1 500.003 2.054 20 0 KEADMN O=C(CC[C@H]1NC(=O)N(c2ccc(Cl)cc2)C1=O)NCCCCN1CCN(c2ncccn2)CC1 ZINC000593827641 1066356313 /nfs/dbraw/zinc/35/63/13/1066356313.db2.gz LGXCPDOMRRSTDM-HXUWFJFHSA-N 0 1 500.003 2.054 20 0 KEADMN