smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CC1CC[NH+](C)CC1 ZINC000216898199 568469127 /nfs/dbraw/zinc/46/91/27/568469127.db2.gz UBDRYOJTXRORQD-UHFFFAOYSA-N 1 0 411.524 1.387 40 70 HDIBRO Cc1cccc(N(CCCC(=O)NCCCN2CC[NH+](C)CC2)S(C)(=O)=O)c1 ZINC000217035809 568470434 /nfs/dbraw/zinc/47/04/34/568470434.db2.gz DDDZHEDJFAATEK-UHFFFAOYSA-N 1 0 410.584 1.295 40 70 HDIBRO C[NH+]1CCC(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(F)cc2)CC1 ZINC000216820700 568467915 /nfs/dbraw/zinc/46/79/15/568467915.db2.gz YYBBUVVNCOLAEV-HXUWFJFHSA-N 1 0 419.522 1.926 40 70 HDIBRO CN(C)S(=O)(=O)N(CC(=O)NCCC1CC[NH+](C)CC1)c1ccc(F)cc1 ZINC000216949089 568469791 /nfs/dbraw/zinc/46/97/91/568469791.db2.gz TUHZEKXFGVNQJP-UHFFFAOYSA-N 1 0 400.520 1.287 40 70 HDIBRO Cc1ccc(C(=O)NCCC2CC[NH+](C)CC2)cc1S(=O)(=O)N1CCOCC1 ZINC000216942822 568469623 /nfs/dbraw/zinc/46/96/23/568469623.db2.gz PRTLHDAGXSTDHE-UHFFFAOYSA-N 1 0 409.552 1.478 40 70 HDIBRO COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCC3CC[NH+](C)CC3)C2)cc1 ZINC000216949384 568469780 /nfs/dbraw/zinc/46/97/80/568469780.db2.gz OESHWWAOCBIXNJ-GOSISDBHSA-N 1 0 423.579 1.944 40 70 HDIBRO COc1cc2c(cc1OC)N(C)S(=O)(=O)C(C(=O)NC1CC[NH+](C)CC1)=C2C ZINC000217030941 568470268 /nfs/dbraw/zinc/47/02/68/568470268.db2.gz GNBSZKGGXDSCIY-UHFFFAOYSA-N 1 0 409.508 1.425 40 70 HDIBRO CCCNS(=O)(=O)c1ccc(OCC(=O)NC2CC[NH+](C)CC2)c(Cl)c1 ZINC000216837710 568468020 /nfs/dbraw/zinc/46/80/20/568468020.db2.gz ATHLWFMSDUQAQL-UHFFFAOYSA-N 1 0 403.932 1.618 40 70 HDIBRO C[NH+]1CCC(CCNC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)CC1 ZINC000217029192 568470390 /nfs/dbraw/zinc/47/03/90/568470390.db2.gz UYRKEQWPBKMTQR-QGZVFWFLSA-N 1 0 415.943 1.715 40 70 HDIBRO CN(C)S(=O)(=O)N(CC(=O)NCCC1CC[NH+](C)CC1)c1ccccc1F ZINC000217017857 568470220 /nfs/dbraw/zinc/47/02/20/568470220.db2.gz WSZGUZVVGQREHZ-UHFFFAOYSA-N 1 0 400.520 1.287 40 70 HDIBRO CCN(CC(=O)NC1CC[NH+](C)CC1)S(=O)(=O)c1ccc(Br)cc1 ZINC000216812250 568467753 /nfs/dbraw/zinc/46/77/53/568467753.db2.gz YMKSZHCJYKGKDC-UHFFFAOYSA-N 1 0 418.357 1.670 40 70 HDIBRO CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NC3CC[NH+](C)CC3)C2)cc1 ZINC000216826939 568467887 /nfs/dbraw/zinc/46/78/87/568467887.db2.gz YVOKENTXINWLTF-MRXNPFEDSA-N 1 0 409.552 1.696 40 70 HDIBRO C[NH+]1CCC(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(F)cc2)CC1 ZINC000216820734 568467987 /nfs/dbraw/zinc/46/79/87/568467987.db2.gz YYBBUVVNCOLAEV-FQEVSTJZSA-N 1 0 419.522 1.926 40 70 HDIBRO C[NH+]1CCC(CCNC(=O)CN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)CC1 ZINC000216942103 568469622 /nfs/dbraw/zinc/46/96/22/568469622.db2.gz KNTQPUFRNAUJSC-UHFFFAOYSA-N 1 0 411.524 1.072 40 70 HDIBRO CCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)NC2CC[NH+](C)CC2)cc1Cl ZINC000216817553 568467977 /nfs/dbraw/zinc/46/79/77/568467977.db2.gz QHORVYNRDXDRRX-LBPRGKRZSA-N 1 0 403.932 1.616 40 70 HDIBRO CC[C@H](C(=O)NCCCN1CC[NH+](C)CC1)N(c1ccc(C)cc1)S(C)(=O)=O ZINC000217016124 568470187 /nfs/dbraw/zinc/47/01/87/568470187.db2.gz QNYOIFJKOISRCL-LJQANCHMSA-N 1 0 410.584 1.293 40 70 HDIBRO COc1ccc(N(CC(=O)NCCC2CC[NH+](C)CC2)S(C)(=O)=O)c(OC)c1 ZINC000216935546 568469430 /nfs/dbraw/zinc/46/94/30/568469430.db2.gz PINUPMFEFKWUBL-UHFFFAOYSA-N 1 0 413.540 1.318 40 70 HDIBRO C[NH+]1CCN(c2ccc(NC(=O)CN(c3ccc(F)cc3)S(C)(=O)=O)cc2)CC1 ZINC000216935948 568469455 /nfs/dbraw/zinc/46/94/55/568469455.db2.gz OAGDYISMWGXBMX-UHFFFAOYSA-N 1 0 420.510 1.982 40 70 HDIBRO C[NH+]1CCC(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccccc2)CC1 ZINC000216819431 568467920 /nfs/dbraw/zinc/46/79/20/568467920.db2.gz NCQJWRGSQDPPIO-FQEVSTJZSA-N 1 0 401.532 1.787 40 70 HDIBRO C[NH+]1CCC(NC(=O)C2CCN(S(=O)(=O)CCCc3ccccc3)CC2)CC1 ZINC000216949575 568469750 /nfs/dbraw/zinc/46/97/50/568469750.db2.gz JHSQLCOJUBUVFB-UHFFFAOYSA-N 1 0 407.580 1.871 40 70 HDIBRO COc1ccc(C)cc1S(=O)(=O)N1CCC(C(=O)NC2CC[NH+](C)CC2)CC1 ZINC000216823351 568467872 /nfs/dbraw/zinc/46/78/72/568467872.db2.gz MOUNJWDUPWPLPC-UHFFFAOYSA-N 1 0 409.552 1.615 40 70 HDIBRO COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NC3CC[NH+](C)CC3)C2)cc1C ZINC000216824101 568467937 /nfs/dbraw/zinc/46/79/37/568467937.db2.gz XGRFKVRBCNTWOP-MRXNPFEDSA-N 1 0 409.552 1.615 40 70 HDIBRO CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NC3CC[NH+](C)CC3)CC2)cc1 ZINC000216826487 568467967 /nfs/dbraw/zinc/46/79/67/568467967.db2.gz ZQKNIGRQRQKKNW-UHFFFAOYSA-N 1 0 409.552 1.696 40 70 HDIBRO COc1ccc(C(=O)NC2CC[NH+](C)CC2)cc1S(=O)(=O)NCc1ccccc1 ZINC000216841547 568468159 /nfs/dbraw/zinc/46/81/59/568468159.db2.gz ANAAJZFFBOGFDW-UHFFFAOYSA-N 1 0 417.531 1.998 40 70 HDIBRO Cc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1C(=O)NCCC[NH+]1CCCCC1 ZINC000216864391 568468684 /nfs/dbraw/zinc/46/86/84/568468684.db2.gz RTPKZZGSSUNYCH-UHFFFAOYSA-N 1 0 422.595 1.537 40 70 HDIBRO COc1ccc(NC(=O)CC2CC[NH+](C)CC2)cc1S(=O)(=O)N1CCOCC1 ZINC000216898095 568469175 /nfs/dbraw/zinc/46/91/75/568469175.db2.gz JXQZUDRTJLDARQ-UHFFFAOYSA-N 1 0 411.524 1.387 40 70 HDIBRO CCOc1ccc(S(=O)(=O)N(CC)CC(=O)NC2CC[NH+](C)CC2)cc1Cl ZINC000216815526 568467870 /nfs/dbraw/zinc/46/78/70/568467870.db2.gz ZXDAMHPCHHQQFX-UHFFFAOYSA-N 1 0 417.959 1.960 40 70 HDIBRO C[NH+]1CCN(c2ccc(NC(=O)CN(c3cccc(F)c3)S(C)(=O)=O)cc2)CC1 ZINC000216938079 568469490 /nfs/dbraw/zinc/46/94/90/568469490.db2.gz NAUSQHBHYZBTHU-UHFFFAOYSA-N 1 0 420.510 1.982 40 70 HDIBRO CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NC3CC[NH+](C)CC3)C2)cc1 ZINC000216826974 568468013 /nfs/dbraw/zinc/46/80/13/568468013.db2.gz YVOKENTXINWLTF-INIZCTEOSA-N 1 0 409.552 1.696 40 70 HDIBRO C[NH+]1CCC(NC(=O)COc2ccc(S(=O)(=O)N3CCCCCC3)cc2)CC1 ZINC000216834405 568468130 /nfs/dbraw/zinc/46/81/30/568468130.db2.gz XJRKHKUAYMZGDU-UHFFFAOYSA-N 1 0 409.552 1.841 40 70 HDIBRO COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NC3CC[NH+](C)CC3)C2)cc1C ZINC000216824136 568468006 /nfs/dbraw/zinc/46/80/06/568468006.db2.gz XGRFKVRBCNTWOP-INIZCTEOSA-N 1 0 409.552 1.615 40 70 HDIBRO COc1ccc(S(=O)(=O)NCCC2CC[NH+](C)CC2)cc1C(=O)N1CCCC1 ZINC000216942930 568469559 /nfs/dbraw/zinc/46/95/59/568469559.db2.gz PTBRZZFTJFRUME-UHFFFAOYSA-N 1 0 409.552 1.941 40 70 HDIBRO CCS(=O)(=O)N(CC(=O)NCCC1CC[NH+](C)CC1)c1ccc2c(c1)OCO2 ZINC000216947549 568469778 /nfs/dbraw/zinc/46/97/78/568469778.db2.gz RORBCQCZIJDXRA-UHFFFAOYSA-N 1 0 411.524 1.420 40 70 HDIBRO CC[C@H](C(=O)NCCCN1CC[NH+](C)CC1)N(c1ccc(C)c(C)c1)S(C)(=O)=O ZINC000217016776 568470097 /nfs/dbraw/zinc/47/00/97/568470097.db2.gz IFSZMGRKGKKNHH-HXUWFJFHSA-N 1 0 424.611 1.602 40 70 HDIBRO COc1ccc(C)cc1S(=O)(=O)N1CCC[C@H](C(=O)NC2CC[NH+](C)CC2)C1 ZINC000216825113 568467933 /nfs/dbraw/zinc/46/79/33/568467933.db2.gz MNYCXWMMFVWTQZ-INIZCTEOSA-N 1 0 409.552 1.615 40 70 HDIBRO COc1cc2nc(CN3C[C@H]4C[C@@H](C3)Cn3c(=O)cccc34)[nH]c(=O)c2cc1OC ZINC000217563764 568472761 /nfs/dbraw/zinc/47/27/61/568472761.db2.gz WQYFEBXZBRJBBV-UONOGXRCSA-N 1 0 408.458 1.721 40 70 HDIBRO C[NH+]1CCC(NC(=O)COc2ccc(S(=O)(=O)NC3CCCCC3)cc2)CC1 ZINC000216829295 568468026 /nfs/dbraw/zinc/46/80/26/568468026.db2.gz IVYRVLYKIDVTCD-UHFFFAOYSA-N 1 0 409.552 1.887 40 70 HDIBRO COc1ccc(F)cc1S(=O)(=O)N1CCC[C@H](C(=O)NC2CC[NH+](C)CC2)C1 ZINC000216829072 568468097 /nfs/dbraw/zinc/46/80/97/568468097.db2.gz SPGOSUHDQMXEHE-AWEZNQCLSA-N 1 0 413.515 1.445 40 70 HDIBRO Cc1ccc(N(CCCC(=O)NCCCN2CC[NH+](C)CC2)S(C)(=O)=O)cc1 ZINC000217035928 568470473 /nfs/dbraw/zinc/47/04/73/568470473.db2.gz SUWMXBIAPPJXFO-UHFFFAOYSA-N 1 0 410.584 1.295 40 70 HDIBRO CCN(CC(=O)NC1CC[NH+](C)CC1)S(=O)(=O)c1ccc(OC)c(Cl)c1 ZINC000216816361 568467991 /nfs/dbraw/zinc/46/79/91/568467991.db2.gz CSNDAMSUMQOSAC-UHFFFAOYSA-N 1 0 403.932 1.570 40 70 HDIBRO Cc1ccc(C(=O)NCCC[NH+]2CCCCC2)cc1S(=O)(=O)N1CCN(C)CC1 ZINC000216858326 568468425 /nfs/dbraw/zinc/46/84/25/568468425.db2.gz HPWDBIZBSYZJKK-UHFFFAOYSA-N 1 0 422.595 1.537 40 70 HDIBRO COc1ccc(Cl)cc1N(CC(=O)NCCC1CC[NH+](C)CC1)S(C)(=O)=O ZINC000216936009 568469445 /nfs/dbraw/zinc/46/94/45/568469445.db2.gz XTJDEKKNFQHLSW-UHFFFAOYSA-N 1 0 417.959 1.963 40 70 HDIBRO CSc1ccc(S(=O)(=O)NC2CC[NH+](C)CC2)cc1C(=O)N1CCOCC1 ZINC000217017095 568470204 /nfs/dbraw/zinc/47/02/04/568470204.db2.gz QTIDPLYAPBUROL-UHFFFAOYSA-N 1 0 413.565 1.253 40 70 HDIBRO Cc1ccc(C(=O)NCCC[NH+]2CCCC2)cc1S(=O)(=O)N1CCN(C)CC1 ZINC000216858697 568468409 /nfs/dbraw/zinc/46/84/09/568468409.db2.gz SWOFHPWBAVFVIH-UHFFFAOYSA-N 1 0 408.568 1.147 40 70 HDIBRO COc1ccc(C)cc1S(=O)(=O)N1CCC[C@@H](C(=O)NC2CC[NH+](C)CC2)C1 ZINC000216825074 568467961 /nfs/dbraw/zinc/46/79/61/568467961.db2.gz MNYCXWMMFVWTQZ-MRXNPFEDSA-N 1 0 409.552 1.615 40 70 HDIBRO COc1ccc(N(CC(=O)NCCC2CC[NH+](C)CC2)S(C)(=O)=O)cc1OC ZINC000216935626 568469415 /nfs/dbraw/zinc/46/94/15/568469415.db2.gz QFPLXNLODGAZRM-UHFFFAOYSA-N 1 0 413.540 1.318 40 70 HDIBRO COc1ccc(N(CC(=O)NCCC2CC[NH+](C)CC2)S(C)(=O)=O)cc1Cl ZINC000216936271 568469477 /nfs/dbraw/zinc/46/94/77/568469477.db2.gz IOUQMQTVASTZAR-UHFFFAOYSA-N 1 0 417.959 1.963 40 70 HDIBRO C[NH+]1CCC(NC(=O)COc2ccc(S(=O)(=O)NCc3ccccc3)cc2)CC1 ZINC000216830322 568468121 /nfs/dbraw/zinc/46/81/21/568468121.db2.gz XUKDEQLDBJOUQC-UHFFFAOYSA-N 1 0 417.531 1.754 40 70 HDIBRO CC1CCN(S(=O)(=O)c2ccc(OCC(=O)NC3CC[NH+](C)CC3)cc2)CC1 ZINC000216834542 568468149 /nfs/dbraw/zinc/46/81/49/568468149.db2.gz YMGUQCZZTKGAEB-UHFFFAOYSA-N 1 0 409.552 1.696 40 70 HDIBRO COc1ccc(F)cc1S(=O)(=O)N1CCC[C@@H](C(=O)NC2CC[NH+](C)CC2)C1 ZINC000216829039 568468161 /nfs/dbraw/zinc/46/81/61/568468161.db2.gz SPGOSUHDQMXEHE-CQSZACIVSA-N 1 0 413.515 1.445 40 70 HDIBRO Cn1nnc(-c2ccc(NC(=O)CC[N@H+]3C[C@H]4C[C@H](Cn5c(=O)cccc54)C3)cc2)n1 ZINC000217552736 568472772 /nfs/dbraw/zinc/47/27/72/568472772.db2.gz MOCBZNXYZLPQLX-DOTOQJQBSA-N 1 0 419.489 1.487 40 70 HDIBRO COc1ccc(S(=O)(=O)N2CCC(C(=O)NC3CC[NH+](C)CC3)CC2)cc1C ZINC000216823199 568467903 /nfs/dbraw/zinc/46/79/03/568467903.db2.gz FGZHYWQFVOEHRZ-UHFFFAOYSA-N 1 0 409.552 1.615 40 70 HDIBRO COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCC3CC[NH+](C)CC3)C2)cc1 ZINC000216949406 568469722 /nfs/dbraw/zinc/46/97/22/568469722.db2.gz OESHWWAOCBIXNJ-SFHVURJKSA-N 1 0 423.579 1.944 40 70 HDIBRO CCN1c2cc(OC)c(OC)cc2C(C)=C(C(=O)NC2CC[NH+](C)CC2)S1(=O)=O ZINC000217031117 568470502 /nfs/dbraw/zinc/47/05/02/568470502.db2.gz VMGKAIXWQACZFA-UHFFFAOYSA-N 1 0 423.535 1.815 40 70 HDIBRO C[NH+]1CCC(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccccc2)CC1 ZINC000216819395 568467940 /nfs/dbraw/zinc/46/79/40/568467940.db2.gz NCQJWRGSQDPPIO-HXUWFJFHSA-N 1 0 401.532 1.787 40 70 HDIBRO CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)NC2CC[NH+](C)CC2)cc1Cl ZINC000216817590 568467943 /nfs/dbraw/zinc/46/79/43/568467943.db2.gz QHORVYNRDXDRRX-GFCCVEGCSA-N 1 0 403.932 1.616 40 70 HDIBRO CCOc1ccc(S(=O)(=O)N(C)CC(=O)NC2CC[NH+](C)CC2)cc1Cl ZINC000216814156 568467906 /nfs/dbraw/zinc/46/79/06/568467906.db2.gz WHZNLBGQLWGGQB-UHFFFAOYSA-N 1 0 403.932 1.570 40 70 HDIBRO COc1ccc(OC)c(N(CC(=O)NCCC2CC[NH+](C)CC2)S(C)(=O)=O)c1 ZINC000216935586 568469441 /nfs/dbraw/zinc/46/94/41/568469441.db2.gz SNZHHMDJEQMDAD-UHFFFAOYSA-N 1 0 413.540 1.318 40 70 HDIBRO Cc1ccc(C)c(N(CC(=O)NCCC2CC[NH+](C)CC2)S(=O)(=O)N(C)C)c1 ZINC000216949050 568469703 /nfs/dbraw/zinc/46/97/03/568469703.db2.gz IZFQBPLBUIIRCS-UHFFFAOYSA-N 1 0 410.584 1.764 40 70 HDIBRO CC[C@H](C(=O)NCCCN1CC[NH+](C)CC1)N(c1ccc(F)cc1)S(C)(=O)=O ZINC000217016548 568470136 /nfs/dbraw/zinc/47/01/36/568470136.db2.gz DUOSLVMJSWCCIK-GOSISDBHSA-N 1 0 414.547 1.124 40 70 HDIBRO C[NH+]1CCC(NC(=O)CN(Cc2ccc(Cl)c(Cl)c2)S(C)(=O)=O)CC1 ZINC000216814501 568468015 /nfs/dbraw/zinc/46/80/15/568468015.db2.gz SRFSZKCYCRFKEW-UHFFFAOYSA-N 1 0 408.351 1.965 40 70 HDIBRO COc1ccc(F)cc1S(=O)(=O)N1CCC(C(=O)NC2CC[NH+](C)CC2)CC1 ZINC000216828880 568468155 /nfs/dbraw/zinc/46/81/55/568468155.db2.gz YUBSODMYGVVQFU-UHFFFAOYSA-N 1 0 413.515 1.445 40 70 HDIBRO CC[C@@H](C(=O)NCCCN1CC[NH+](C)CC1)N(c1ccc(C)c(C)c1)S(C)(=O)=O ZINC000217016728 568470159 /nfs/dbraw/zinc/47/01/59/568470159.db2.gz IFSZMGRKGKKNHH-FQEVSTJZSA-N 1 0 424.611 1.602 40 70 HDIBRO Cn1c(C[N@H+]2C[C@H]3C[C@H](Cn4c(=O)cccc43)C2)cc(=O)c(O)c1C[NH+]1CCCCC1 ZINC000217565349 568472756 /nfs/dbraw/zinc/47/27/56/568472756.db2.gz RGBWMJSTQLDADF-ZWKOTPCHSA-N 1 0 424.545 1.858 40 70 HDIBRO Cc1cc(S(=O)(=O)N2CCCCC2)ccc1OCC(=O)NC1CC[NH+](C)CC1 ZINC000216835833 568468033 /nfs/dbraw/zinc/46/80/33/568468033.db2.gz QTPQGRQKLLVMGO-UHFFFAOYSA-N 1 0 409.552 1.759 40 70 HDIBRO CN1CCN(S(=O)(=O)c2cccc(C(=O)NCCC[NH+]3CCCCCC3)c2)CC1 ZINC000216867324 568468575 /nfs/dbraw/zinc/46/85/75/568468575.db2.gz RCSLSBMZYDCHLO-UHFFFAOYSA-N 1 0 422.595 1.619 40 70 HDIBRO CC[C@@H](C(=O)NCCCN1CC[NH+](C)CC1)N(c1ccc(C)cc1)S(C)(=O)=O ZINC000217016083 568470118 /nfs/dbraw/zinc/47/01/18/568470118.db2.gz QNYOIFJKOISRCL-IBGZPJMESA-N 1 0 410.584 1.293 40 70 HDIBRO CC[C@@H](C(=O)NCCCN1CC[NH+](C)CC1)N(c1ccc(F)cc1)S(C)(=O)=O ZINC000217016508 568470243 /nfs/dbraw/zinc/47/02/43/568470243.db2.gz DUOSLVMJSWCCIK-SFHVURJKSA-N 1 0 414.547 1.124 40 70 HDIBRO C[NH+]1CCC(CCNC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)CC1 ZINC000217029156 568470330 /nfs/dbraw/zinc/47/03/30/568470330.db2.gz UYRKEQWPBKMTQR-KRWDZBQOSA-N 1 0 415.943 1.715 40 70 HDIBRO