smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc([N-]S(=O)(=O)c2ccc(NC(=O)CN3C(=O)N[C@]4(CCCC[C@H]4C)C3=O)cc2)nc(C)n1 ZINC000514292957 1066232246 /nfs/dbraw/zinc/23/22/46/1066232246.db2.gz OTIBBHYMLAEYNA-FATZIPQQSA-N -1 0 500.581 2.333 20 0 KEADRM Cc1cc([N-]S(=O)(=O)c2ccc(NC(=O)CN3C(=O)N[C@@]4(CCCC[C@@H]4C)C3=O)cc2)nc(C)n1 ZINC000514292964 1066231945 /nfs/dbraw/zinc/23/19/45/1066231945.db2.gz OTIBBHYMLAEYNA-LFVRLGFBSA-N -1 0 500.581 2.333 20 0 KEADRM Cc1cc([N-]S(=O)(=O)c2ccc(NC(=O)CN3C(=O)N[C@]4(CCCC[C@@H]4C)C3=O)cc2)nc(C)n1 ZINC000514292967 1066232055 /nfs/dbraw/zinc/23/20/55/1066232055.db2.gz OTIBBHYMLAEYNA-PSLXWICFSA-N -1 0 500.581 2.333 20 0 KEADRM Cc1cc([N-]S(=O)(=O)c2ccc(NC(=O)CN3C(=O)N[C@@]4(CCCC[C@H]4C)C3=O)cc2)nc(C)n1 ZINC000514292971 1066232175 /nfs/dbraw/zinc/23/21/75/1066232175.db2.gz OTIBBHYMLAEYNA-QKFKETGDSA-N -1 0 500.581 2.333 20 0 KEADRM COc1cc([N-]S(=O)(=O)c2cc(C(=O)N3CCC(C(=O)N(C)C)CC3)ccc2OC)cc(OC)c1 ZINC000514295255 1066239031 /nfs/dbraw/zinc/23/90/31/1066239031.db2.gz AZIXKVZJDJPPLP-UHFFFAOYSA-N -1 0 505.593 2.454 20 0 KEADRM COC(=O)c1sc(S(=O)(=O)[N-][C@@H](CCSC)C(=O)Nc2cccc(CO)c2)c(C(=O)OC)c1C ZINC000514295317 1066239556 /nfs/dbraw/zinc/23/95/56/1066239556.db2.gz CWMUSPWUAFVWAT-HNNXBMFYSA-N -1 0 530.646 2.161 20 0 KEADRM COC(=O)c1sc(S(=O)(=O)[N-][C@H](CCSC)C(=O)Nc2cccc(CO)c2)c(C(=O)OC)c1C ZINC000514295318 1066239668 /nfs/dbraw/zinc/23/96/68/1066239668.db2.gz CWMUSPWUAFVWAT-OAHLLOKOSA-N -1 0 530.646 2.161 20 0 KEADRM O=S(=O)([N-]c1cc(S(=O)(=O)N2CCOCC2)ccc1NC[C@@H]1CCCO1)c1cc(F)cc(F)c1 ZINC000514295638 1066242368 /nfs/dbraw/zinc/24/23/68/1066242368.db2.gz CRIMLGNPLDZAFM-KRWDZBQOSA-N -1 0 517.576 2.377 20 0 KEADRM O=S(=O)([N-]c1cc(S(=O)(=O)N2CCOCC2)ccc1NC[C@H]1CCCO1)c1cc(F)cc(F)c1 ZINC000514295643 1066242234 /nfs/dbraw/zinc/24/22/34/1066242234.db2.gz CRIMLGNPLDZAFM-QGZVFWFLSA-N -1 0 517.576 2.377 20 0 KEADRM COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)[N-]c2cc(S(=O)(=O)N3CCOCC3)ccc2OCC(F)(F)F)c1 ZINC000514295645 1066242349 /nfs/dbraw/zinc/24/23/49/1066242349.db2.gz CSUIENGVQPYXGW-UHFFFAOYSA-N -1 0 596.558 2.023 20 0 KEADRM 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 1066241703 /nfs/dbraw/zinc/24/17/03/1066241703.db2.gz GLNAUVXTNOBQHP-INIZCTEOSA-N -1 0 602.709 2.141 20 0 KEADRM 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 1066242412 /nfs/dbraw/zinc/24/24/12/1066242412.db2.gz GLNAUVXTNOBQHP-MRXNPFEDSA-N -1 0 602.709 2.141 20 0 KEADRM COC(=O)c1sc(S(=O)(=O)[N-][C@@H](CCSC)C(=O)N(C)Cc2ccc3c(c2)OCCO3)c(C(=O)OC)c1C ZINC000514296397 1066249062 /nfs/dbraw/zinc/24/90/62/1066249062.db2.gz KPBMKRFUXQXRJK-INIZCTEOSA-N -1 0 586.710 2.460 20 0 KEADRM COC(=O)c1sc(S(=O)(=O)[N-][C@H](CCSC)C(=O)N(C)Cc2ccc3c(c2)OCCO3)c(C(=O)OC)c1C ZINC000514296398 1066248999 /nfs/dbraw/zinc/24/89/99/1066248999.db2.gz KPBMKRFUXQXRJK-MRXNPFEDSA-N -1 0 586.710 2.460 20 0 KEADRM CCOc1ccc(NC(=O)C[N-]S(=O)(=O)c2c(F)cccc2F)cc1S(=O)(=O)N1CCCC1 ZINC000514296463 1066248518 /nfs/dbraw/zinc/24/85/18/1066248518.db2.gz MELYEUHSVLAWJG-UHFFFAOYSA-N -1 0 503.549 2.065 20 0 KEADRM CCOC(=O)C=c1sc(=Cc2cc(Br)c([O-])c(Br)c2)c(=O)n1CC(=O)N(CC)CC ZINC000514296597 1066247330 /nfs/dbraw/zinc/24/73/30/1066247330.db2.gz JJLULPLONCCVFQ-UHFFFAOYSA-N -1 0 562.280 2.181 20 0 KEADRM CC(C)Oc1ccc(S(=O)(=O)N2CCCCC2)cc1[N-]S(=O)(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000514296684 1066246588 /nfs/dbraw/zinc/24/65/88/1066246588.db2.gz KAYWEFGFARRPPL-UHFFFAOYSA-N -1 0 587.742 2.470 20 0 KEADRM CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)N3C[C@@H](C)O[C@@H](C)C3)cc2)cc1 ZINC000514296785 1066246095 /nfs/dbraw/zinc/24/60/95/1066246095.db2.gz KRMXLAWTZWHPAF-HDICACEKSA-N -1 0 545.705 2.316 20 0 KEADRM CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)cc2)cc1 ZINC000514296787 1066246663 /nfs/dbraw/zinc/24/66/63/1066246663.db2.gz KRMXLAWTZWHPAF-QZTJIDSGSA-N -1 0 545.705 2.316 20 0 KEADRM CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)cc2)cc1 ZINC000514296789 1066246602 /nfs/dbraw/zinc/24/66/02/1066246602.db2.gz KRMXLAWTZWHPAF-ROUUACIJSA-N -1 0 545.705 2.316 20 0 KEADRM COc1cc(OC)c([N-]S(=O)(=O)c2cc(C(=O)N3CCN(C(C)=O)CC3)ccc2OC)cc1Cl ZINC000514296887 1066245304 /nfs/dbraw/zinc/24/53/04/1066245304.db2.gz PJCUXVREPWEXCS-UHFFFAOYSA-N -1 0 511.984 2.471 20 0 KEADRM CC(=O)c1cccc(S(=O)(=O)[N-]c2cc(S(=O)(=O)N3CCOCC3)ccc2NC[C@@H]2CCCO2)c1 ZINC000514297137 1066244171 /nfs/dbraw/zinc/24/41/71/1066244171.db2.gz NXNCHZDJMBPOGA-IBGZPJMESA-N -1 0 523.633 2.302 20 0 KEADRM CC(=O)c1cccc(S(=O)(=O)[N-]c2cc(S(=O)(=O)N3CCOCC3)ccc2NC[C@H]2CCCO2)c1 ZINC000514297140 1066244198 /nfs/dbraw/zinc/24/41/98/1066244198.db2.gz NXNCHZDJMBPOGA-LJQANCHMSA-N -1 0 523.633 2.302 20 0 KEADRM CNC(=O)c1cccc(NC(=O)[C@H](CCSC)[N-]S(=O)(=O)c2sc(C(=O)OC)c(C)c2C(=O)OC)c1 ZINC000514297312 1066249608 /nfs/dbraw/zinc/24/96/08/1066249608.db2.gz RLZGUZYMEVKQRG-HNNXBMFYSA-N -1 0 557.672 2.028 20 0 KEADRM CNC(=O)c1cccc(NC(=O)[C@@H](CCSC)[N-]S(=O)(=O)c2sc(C(=O)OC)c(C)c2C(=O)OC)c1 ZINC000514297314 1066249765 /nfs/dbraw/zinc/24/97/65/1066249765.db2.gz RLZGUZYMEVKQRG-OAHLLOKOSA-N -1 0 557.672 2.028 20 0 KEADRM COC(=O)c1sc(S(=O)(=O)[N-][C@@H](CCSC)C(=O)NCc2ccc(OC)cc2)c(C(=O)OC)c1C ZINC000514297351 1066250209 /nfs/dbraw/zinc/25/02/09/1066250209.db2.gz SBZLRWSNGUEYHL-INIZCTEOSA-N -1 0 544.673 2.355 20 0 KEADRM COC(=O)c1sc(S(=O)(=O)[N-][C@H](CCSC)C(=O)NCc2ccc(OC)cc2)c(C(=O)OC)c1C ZINC000514297357 1066250394 /nfs/dbraw/zinc/25/03/94/1066250394.db2.gz SBZLRWSNGUEYHL-MRXNPFEDSA-N -1 0 544.673 2.355 20 0 KEADRM CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1[N-]S(=O)(=O)c1ccc(Br)cc1C(=O)OC ZINC000514297586 1066253311 /nfs/dbraw/zinc/25/33/11/1066253311.db2.gz PPOAEFMJDJAEIX-UHFFFAOYSA-N -1 0 563.448 2.456 20 0 KEADRM CN(C1CCCCC1)S(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 ZINC000514297605 1066253279 /nfs/dbraw/zinc/25/32/79/1066253279.db2.gz PVULMJHSPCKOBE-UHFFFAOYSA-N -1 0 557.716 2.462 20 0 KEADRM COc1ccc(S(=O)(=O)[N-]c2cc(S(=O)(=O)N3CCOCC3)ccc2OCC(F)(F)F)cc1OC ZINC000514297754 1066251626 /nfs/dbraw/zinc/25/16/26/1066251626.db2.gz RTZKTXFZGHTACC-UHFFFAOYSA-N -1 0 540.538 2.467 20 0 KEADRM COC(=O)c1sc(S(=O)(=O)[N-][C@@H](CCSC)C(=O)N2CCN(Cc3ccccc3)CC2)c(C(=O)OC)c1C ZINC000514297884 1066252674 /nfs/dbraw/zinc/25/26/74/1066252674.db2.gz WIIIIUPTULMKDS-IBGZPJMESA-N -1 0 583.754 2.374 20 0 KEADRM COC(=O)c1sc(S(=O)(=O)[N-][C@H](CCSC)C(=O)N2CCN(Cc3ccccc3)CC2)c(C(=O)OC)c1C ZINC000514297885 1066252829 /nfs/dbraw/zinc/25/28/29/1066252829.db2.gz WIIIIUPTULMKDS-LJQANCHMSA-N -1 0 583.754 2.374 20 0 KEADRM COC(=O)c1sc(S(=O)(=O)[N-][C@@H](CCSC)C(=O)NCCc2ccccc2)c(C(=O)OC)c1C ZINC000514298104 1066252893 /nfs/dbraw/zinc/25/28/93/1066252893.db2.gz YAJQSECGOMQKFD-INIZCTEOSA-N -1 0 528.674 2.389 20 0 KEADRM COC(=O)c1sc(S(=O)(=O)[N-][C@H](CCSC)C(=O)NCCc2ccccc2)c(C(=O)OC)c1C ZINC000514298106 1066252713 /nfs/dbraw/zinc/25/27/13/1066252713.db2.gz YAJQSECGOMQKFD-MRXNPFEDSA-N -1 0 528.674 2.389 20 0 KEADRM 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 1066251480 /nfs/dbraw/zinc/25/14/80/1066251480.db2.gz YTRWYPGLDURJJS-PMACEKPBSA-N -1 0 631.770 2.359 20 0 KEADRM 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 1066251567 /nfs/dbraw/zinc/25/15/67/1066251567.db2.gz YTRWYPGLDURJJS-UXHICEINSA-N -1 0 631.770 2.359 20 0 KEADRM 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 1066251691 /nfs/dbraw/zinc/25/16/91/1066251691.db2.gz YTRWYPGLDURJJS-VQTJNVASSA-N -1 0 631.770 2.359 20 0 KEADRM 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 1066251752 /nfs/dbraw/zinc/25/17/52/1066251752.db2.gz YTRWYPGLDURJJS-WOJBJXKFSA-N -1 0 631.770 2.359 20 0 KEADRM COC(=O)c1sc(S(=O)(=O)[N-][C@H](CCSC)C(=O)Nc2ccc3c(c2)OCO3)c(C(=O)OC)c1C ZINC000514298153 1066251644 /nfs/dbraw/zinc/25/16/44/1066251644.db2.gz YZEDJFBJRIUPQF-CYBMUJFWSA-N -1 0 544.629 2.397 20 0 KEADRM COC(=O)c1sc(S(=O)(=O)[N-][C@@H](CCSC)C(=O)Nc2ccc3c(c2)OCO3)c(C(=O)OC)c1C ZINC000514298155 1066251431 /nfs/dbraw/zinc/25/14/31/1066251431.db2.gz YZEDJFBJRIUPQF-ZDUSSCGKSA-N -1 0 544.629 2.397 20 0 KEADRM CCN(CC)S(=O)(=O)c1cc([N-]S(=O)(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)ccc1Cl ZINC000514298225 1066250896 /nfs/dbraw/zinc/25/08/96/1066250896.db2.gz XIOVNECELLLEAX-UHFFFAOYSA-N -1 0 552.096 2.192 20 0 KEADRM COc1ccc(S(=O)(=O)N2CCCCCC2)cc1[N-]S(=O)(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000514298254 1066251001 /nfs/dbraw/zinc/25/10/01/1066251001.db2.gz YECPXWNMQRQTEG-UHFFFAOYSA-N -1 0 573.715 2.082 20 0 KEADRM O=S(=O)([N-]c1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(F)(F)F)c1ccc2c(c1)OCCO2 ZINC000514298280 1066252087 /nfs/dbraw/zinc/25/20/87/1066252087.db2.gz YYTJTDGRJHLGSN-UHFFFAOYSA-N -1 0 538.522 2.221 20 0 KEADRM CCS(=O)(=O)c1ccc([O-])c(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)c1 ZINC000514299409 1066260935 /nfs/dbraw/zinc/26/09/35/1066260935.db2.gz FDSJOCUJKXZFQE-UHFFFAOYSA-N -1 0 524.617 2.387 20 0 KEADRM Cc1cc([N-]S(=O)(=O)c2ccc(NC(=O)CN3C(=O)N(C)C4(CCCCC4)C3=O)cc2)nc(C)n1 ZINC000514301006 1066262365 /nfs/dbraw/zinc/26/23/65/1066262365.db2.gz VHKSBWCMHJYJBF-UHFFFAOYSA-N -1 0 500.581 2.430 20 0 KEADRM CSC[C@H](C(=O)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)N1C(=O)[C@@H]2CCCC[C@@H]2C1=O ZINC000514377074 1066281767 /nfs/dbraw/zinc/28/17/67/1066281767.db2.gz KVSXZIMXKKGUFO-FGTMMUONSA-N -1 0 503.606 2.123 20 0 KEADRM CSC[C@@H](C(=O)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)N1C(=O)[C@@H]2CCCC[C@@H]2C1=O ZINC000514377075 1066281877 /nfs/dbraw/zinc/28/18/77/1066281877.db2.gz KVSXZIMXKKGUFO-KSZLIROESA-N -1 0 503.606 2.123 20 0 KEADRM CSC[C@H](C(=O)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)N1C(=O)[C@@H]2CCCC[C@H]2C1=O ZINC000514377076 1066281949 /nfs/dbraw/zinc/28/19/49/1066281949.db2.gz KVSXZIMXKKGUFO-KZNAEPCWSA-N -1 0 503.606 2.123 20 0 KEADRM CSC[C@H](C(=O)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)N1C(=O)[C@H]2CCCC[C@@H]2C1=O ZINC000514377077 1066281803 /nfs/dbraw/zinc/28/18/03/1066281803.db2.gz KVSXZIMXKKGUFO-OKZBNKHCSA-N -1 0 503.606 2.123 20 0 KEADRM COc1ccc(S(=O)(=O)N2CCCCCC2)cc1[N-]S(=O)(=O)c1ccc(S(=O)(=O)N(C)C)cc1 ZINC000514379605 1066293858 /nfs/dbraw/zinc/29/38/58/1066293858.db2.gz AQLHZCWOHJHNON-UHFFFAOYSA-N -1 0 531.678 2.311 20 0 KEADRM COC(=O)c1sc(S(=O)(=O)[N-][C@@H](CCSC)C(=O)N(C)Cc2ccco2)c(C(=O)OC)c1C ZINC000514379634 1066294023 /nfs/dbraw/zinc/29/40/23/1066294023.db2.gz BKIAVBADWIQLDL-AWEZNQCLSA-N -1 0 518.635 2.281 20 0 KEADRM COC(=O)c1sc(S(=O)(=O)[N-][C@H](CCSC)C(=O)N(C)Cc2ccco2)c(C(=O)OC)c1C ZINC000514379635 1066293801 /nfs/dbraw/zinc/29/38/01/1066293801.db2.gz BKIAVBADWIQLDL-CQSZACIVSA-N -1 0 518.635 2.281 20 0 KEADRM CCN(CC)S(=O)(=O)c1ccc(OC)c([N-]S(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c1 ZINC000514380057 1066292124 /nfs/dbraw/zinc/29/21/24/1066292124.db2.gz DLPMNCJUEPNWEL-UHFFFAOYSA-N -1 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