smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(C[N@H+]1CCC[C@@H]1[C@@H](O)C(F)(F)F)NCc1ccc(N2CCOCC2)c(F)c1 ZINC000732201787 1075674658 /nfs/dbraw/zinc/67/46/58/1075674658.db2.gz NUVWZJWJSVWTNA-SJLPKXTDSA-N 1 2 419.419 1.666 20 10 HDCDLO O=C(C[N@@H+]1CCC[C@@H]1[C@@H](O)C(F)(F)F)NCc1ccc(N2CCOCC2)c(F)c1 ZINC000732201787 1075674660 /nfs/dbraw/zinc/67/46/60/1075674660.db2.gz NUVWZJWJSVWTNA-SJLPKXTDSA-N 1 2 419.419 1.666 20 10 HDCDLO C[C@@H]1CN(c2ccc(CNC(=O)C[N@@H+]3CCCN(C(N)=O)CC3)cc2F)C[C@@H](C)O1 ZINC000732408566 1075736461 /nfs/dbraw/zinc/73/64/61/1075736461.db2.gz LXMYOMFXKARDAL-HZPDHXFCSA-N 1 2 421.517 1.142 20 10 HDCDLO C[C@@H]1CN(c2ccc(CNC(=O)C[N@H+]3CCCN(C(N)=O)CC3)cc2F)C[C@@H](C)O1 ZINC000732408566 1075736465 /nfs/dbraw/zinc/73/64/65/1075736465.db2.gz LXMYOMFXKARDAL-HZPDHXFCSA-N 1 2 421.517 1.142 20 10 HDCDLO COC(=O)[C@H]1Cc2ccccc2CN1C(=O)C[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000727109696 1076046717 /nfs/dbraw/zinc/04/67/17/1076046717.db2.gz HYIKBLDZDILHDI-JOCHJYFZSA-N 1 2 423.513 1.944 20 10 HDCDLO CCOC(=O)c1cnn2c1[nH]c(C[N@H+](C)CC(=O)Nc1cc(F)cc(F)c1)cc2=O ZINC000727434392 1076128948 /nfs/dbraw/zinc/12/89/48/1076128948.db2.gz ISTUTHADFMQCCD-UHFFFAOYSA-N 1 2 419.388 1.960 20 10 HDCDLO CCOC(=O)c1cnn2c1[nH]c(C[N@@H+](C)CC(=O)Nc1cc(F)cc(F)c1)cc2=O ZINC000727434392 1076128950 /nfs/dbraw/zinc/12/89/50/1076128950.db2.gz ISTUTHADFMQCCD-UHFFFAOYSA-N 1 2 419.388 1.960 20 10 HDCDLO NC(=O)[C@H]1CCCN(c2ccc(CNc3cc(N4CCC[C@@H](CO)C4)nc[nH+]3)cc2)C1 ZINC000731981882 1075583178 /nfs/dbraw/zinc/58/31/78/1075583178.db2.gz GNKAWTJOVQJJPU-MOPGFXCFSA-N 1 2 424.549 1.999 20 10 HDCDLO NC(=O)[C@H]1CCCN(c2ccc(CNc3cc(N4CCC[C@@H](CO)C4)[nH+]cn3)cc2)C1 ZINC000731981882 1075583179 /nfs/dbraw/zinc/58/31/79/1075583179.db2.gz GNKAWTJOVQJJPU-MOPGFXCFSA-N 1 2 424.549 1.999 20 10 HDCDLO COc1ccc(N2CC[NH+](CCCNC(=O)C3CCS(=O)(=O)CC3)CC2)cc1 ZINC000732933592 1075919510 /nfs/dbraw/zinc/91/95/10/1075919510.db2.gz CJGVIKPYACWFJN-UHFFFAOYSA-N 1 2 409.552 1.148 20 10 HDCDLO O=C(NCc1ccc(N2CCOCC2)cc1)C(=O)Nc1cccc(-n2cc[nH+]c2)c1 ZINC000733666102 1076146854 /nfs/dbraw/zinc/14/68/54/1076146854.db2.gz WNCBVBWQCVUKIX-UHFFFAOYSA-N 1 2 405.458 1.964 20 10 HDCDLO COc1ccc(N2CCN(C(=O)C[NH+]3CCC([C@H](O)C(F)(F)F)CC3)CC2)cc1 ZINC000766135713 1075159000 /nfs/dbraw/zinc/15/90/00/1075159000.db2.gz NIQMXGNVBDVECI-IBGZPJMESA-N 1 2 415.456 1.979 20 10 HDCDLO C[C@@H]1CN(c2ccc(CN3C(=O)N[C@@H](Cc4c[nH]c[nH+]4)C3=O)cc2F)C[C@@H](C)O1 ZINC000804146158 1075547485 /nfs/dbraw/zinc/54/74/85/1075547485.db2.gz JHDBIVJQBVXCNN-XNJGSVPQSA-N 1 2 401.442 1.826 20 10 HDCDLO C[C@@H]1CN(c2ccc(CN3C(=O)N[C@@H](Cc4c[nH+]c[nH]4)C3=O)cc2F)C[C@@H](C)O1 ZINC000804146158 1075547489 /nfs/dbraw/zinc/54/74/89/1075547489.db2.gz JHDBIVJQBVXCNN-XNJGSVPQSA-N 1 2 401.442 1.826 20 10 HDCDLO O=C(NCc1ccccc1O)N[C@@H]1CCCN(c2cc(N3CCOCC3)nc[nH+]2)C1 ZINC000732913668 1075910363 /nfs/dbraw/zinc/91/03/63/1075910363.db2.gz CXHGPYMQGYJVQF-QGZVFWFLSA-N 1 2 412.494 1.487 20 10 HDCDLO O=C(NCc1ccccc1O)N[C@@H]1CCCN(c2cc(N3CCOCC3)[nH+]cn2)C1 ZINC000732913668 1075910366 /nfs/dbraw/zinc/91/03/66/1075910366.db2.gz CXHGPYMQGYJVQF-QGZVFWFLSA-N 1 2 412.494 1.487 20 10 HDCDLO CN(C)c1ccc(CNC(=O)C(=O)Nc2cccc(C[NH+]3CCN(C)CC3)c2)cc1 ZINC000141704897 1075686924 /nfs/dbraw/zinc/68/69/24/1075686924.db2.gz YNSWIZHPZXBTSK-UHFFFAOYSA-N 1 2 409.534 1.755 20 10 HDCDLO C[C@H]1CN(c2ccc(CNC(=O)C[N@@H+]3CCCN(C(N)=O)CC3)cc2F)C[C@H](C)O1 ZINC000732408563 1075736489 /nfs/dbraw/zinc/73/64/89/1075736489.db2.gz LXMYOMFXKARDAL-HOTGVXAUSA-N 1 2 421.517 1.142 20 10 HDCDLO C[C@H]1CN(c2ccc(CNC(=O)C[N@H+]3CCCN(C(N)=O)CC3)cc2F)C[C@H](C)O1 ZINC000732408563 1075736493 /nfs/dbraw/zinc/73/64/93/1075736493.db2.gz LXMYOMFXKARDAL-HOTGVXAUSA-N 1 2 421.517 1.142 20 10 HDCDLO CCOC(=O)c1cnn(C)c1NC(=O)C[N@@H+]1CCCN(c2ccc(OC)cc2)CC1 ZINC000731445806 1075342433 /nfs/dbraw/zinc/34/24/33/1075342433.db2.gz CLTQAOHSWOXLRE-UHFFFAOYSA-N 1 2 415.494 1.756 20 10 HDCDLO CCOC(=O)c1cnn(C)c1NC(=O)C[N@H+]1CCCN(c2ccc(OC)cc2)CC1 ZINC000731445806 1075342437 /nfs/dbraw/zinc/34/24/37/1075342437.db2.gz CLTQAOHSWOXLRE-UHFFFAOYSA-N 1 2 415.494 1.756 20 10 HDCDLO CN1CCCc2cc(CNC(=O)NC3CC[NH+](CCS(C)(=O)=O)CC3)ccc21 ZINC000731687155 1075449858 /nfs/dbraw/zinc/44/98/58/1075449858.db2.gz ZAKCSBBKJVALLH-UHFFFAOYSA-N 1 2 408.568 1.377 20 10 HDCDLO COc1ccc(N2CC[NH+](CCNS(=O)(=O)N3C[C@H](C)C[C@H](C)C3)CC2)cc1 ZINC000732923324 1075914666 /nfs/dbraw/zinc/91/46/66/1075914666.db2.gz WMMXAJOXORBMQG-HDICACEKSA-N 1 2 410.584 1.630 20 10 HDCDLO CS(=O)(=O)Nc1ccc(O)c(C(=O)Nc2cccc(C[NH+]3CCOCC3)c2)c1 ZINC000727485364 1076140975 /nfs/dbraw/zinc/14/09/75/1076140975.db2.gz NZWPBQAXLAZVEJ-UHFFFAOYSA-N 1 2 405.476 1.848 20 10 HDCDLO Cc1cc(C(=O)C[N@@H+]2CCC[C@H](CNS(N)(=O)=O)C2)c(C)n1-c1cccc(F)c1 ZINC000730571894 1076606269 /nfs/dbraw/zinc/60/62/69/1076606269.db2.gz XEZBBTYQYZSIOM-MRXNPFEDSA-N 1 2 422.526 1.921 20 10 HDCDLO Cc1cc(C(=O)C[N@H+]2CCC[C@H](CNS(N)(=O)=O)C2)c(C)n1-c1cccc(F)c1 ZINC000730571894 1076606277 /nfs/dbraw/zinc/60/62/77/1076606277.db2.gz XEZBBTYQYZSIOM-MRXNPFEDSA-N 1 2 422.526 1.921 20 10 HDCDLO C[C@@H]1CN(c2ccc(CNC(=O)C[N@@H+]3CCCN(C(N)=O)CC3)cc2F)C[C@H](C)O1 ZINC000732408567 1075736516 /nfs/dbraw/zinc/73/65/16/1075736516.db2.gz LXMYOMFXKARDAL-IYBDPMFKSA-N 1 2 421.517 1.142 20 10 HDCDLO C[C@@H]1CN(c2ccc(CNC(=O)C[N@H+]3CCCN(C(N)=O)CC3)cc2F)C[C@H](C)O1 ZINC000732408567 1075736521 /nfs/dbraw/zinc/73/65/21/1075736521.db2.gz LXMYOMFXKARDAL-IYBDPMFKSA-N 1 2 421.517 1.142 20 10 HDCDLO COc1ccc(N2CC[NH+](CCNc3cnn(C)c(=O)c3Br)CC2)cc1 ZINC000732981101 1075936126 /nfs/dbraw/zinc/93/61/26/1075936126.db2.gz DAINMHNNTXMEAH-UHFFFAOYSA-N 1 2 422.327 1.786 20 10 HDCDLO CC(C)CN1C(=O)C(=CNCc2ccccc2C[NH+]2CCOCC2)C(=O)NC1=S ZINC000730978749 1076702963 /nfs/dbraw/zinc/70/29/63/1076702963.db2.gz NQXFAJKDOGCLBI-LDADJPATSA-N 1 2 416.547 1.392 20 10 HDCDLO O=C(C[N@@H+]1CCCC[C@H]1C1OCCO1)NCc1ccc(N2CCOCC2)c(F)c1 ZINC000728173069 1076364421 /nfs/dbraw/zinc/36/44/21/1076364421.db2.gz SDNXAYFYRHURGA-IBGZPJMESA-N 1 2 407.486 1.506 20 10 HDCDLO O=C(C[N@H+]1CCCC[C@H]1C1OCCO1)NCc1ccc(N2CCOCC2)c(F)c1 ZINC000728173069 1076364427 /nfs/dbraw/zinc/36/44/27/1076364427.db2.gz SDNXAYFYRHURGA-IBGZPJMESA-N 1 2 407.486 1.506 20 10 HDCDLO CS(=O)(=O)CC[NH+]1CCC(NC(=O)NCc2ccc(N3CCCC3)cc2)CC1 ZINC000731681618 1075464656 /nfs/dbraw/zinc/46/46/56/1075464656.db2.gz FZZQHHIMJXIDAA-UHFFFAOYSA-N 1 2 408.568 1.595 20 10 HDCDLO COc1ccc(N2CC[NH+](CCNC(=O)C(=O)NCCCc3ccccc3)CC2)cc1 ZINC000732923995 1075914992 /nfs/dbraw/zinc/91/49/92/1075914992.db2.gz MIDNCZNJLIKOQC-UHFFFAOYSA-N 1 2 424.545 1.682 20 10 HDCDLO CCS(=O)(=O)N(C)C1CC[NH+](CC(=O)N(C)Cc2ccc(N(C)C)cc2)CC1 ZINC000731354993 1075318018 /nfs/dbraw/zinc/31/80/18/1075318018.db2.gz DGRARHCBKHISHM-UHFFFAOYSA-N 1 2 410.584 1.457 20 10 HDCDLO CN(C)c1ccc(CNC(=O)NC2CC[NH+](CCS(C)(=O)=O)CC2)cc1F ZINC000731686451 1075446654 /nfs/dbraw/zinc/44/66/54/1075446654.db2.gz WQWCUXYGMZQZFJ-UHFFFAOYSA-N 1 2 400.520 1.200 20 10 HDCDLO CS(=O)(=O)NCCN1C(=O)/C(=C\c2ccc(-n3cc[nH+]c3)cc2)SC1=S ZINC000727178390 1076072845 /nfs/dbraw/zinc/07/28/45/1076072845.db2.gz WHNFRCBAUBFQHE-GXDHUFHOSA-N 1 2 408.530 1.623 20 10 HDCDLO O=C(NCc1ccccc1O)N[C@H]1CCCN(c2cc(N3CCOCC3)nc[nH+]2)C1 ZINC000732913667 1075910510 /nfs/dbraw/zinc/91/05/10/1075910510.db2.gz CXHGPYMQGYJVQF-KRWDZBQOSA-N 1 2 412.494 1.487 20 10 HDCDLO O=C(NCc1ccccc1O)N[C@H]1CCCN(c2cc(N3CCOCC3)[nH+]cn2)C1 ZINC000732913667 1075910514 /nfs/dbraw/zinc/91/05/14/1075910514.db2.gz CXHGPYMQGYJVQF-KRWDZBQOSA-N 1 2 412.494 1.487 20 10 HDCDLO CCN(CC)c1ccc(CNC(=O)[C@@H]2CC(=O)N(CC[NH+]3CCOCC3)C2)cc1F ZINC000731345229 1075311670 /nfs/dbraw/zinc/31/16/70/1075311670.db2.gz HNUGYBWANKBQPS-GOSISDBHSA-N 1 2 420.529 1.469 20 10 HDCDLO CCN(Cc1ccc(N(C)C)cc1)C(=O)NC1CC[NH+](CCS(C)(=O)=O)CC1 ZINC000731761299 1075515392 /nfs/dbraw/zinc/51/53/92/1075515392.db2.gz DFKULMDHVVCJJE-UHFFFAOYSA-N 1 2 410.584 1.793 20 10 HDCDLO Cc1cc(C(=O)NC2CC[NH+](CCS(C)(=O)=O)CC2)c(C)n1-c1ccccn1 ZINC000731650525 1075435776 /nfs/dbraw/zinc/43/57/76/1075435776.db2.gz QNYIMQVSGQDDFS-UHFFFAOYSA-N 1 2 404.536 1.728 20 10 HDCDLO Cc1cc(C(=O)C[N@@H+]2CCC[C@@H](CNS(N)(=O)=O)C2)c(C)n1-c1cccc(F)c1 ZINC000730571893 1076606184 /nfs/dbraw/zinc/60/61/84/1076606184.db2.gz XEZBBTYQYZSIOM-INIZCTEOSA-N 1 2 422.526 1.921 20 10 HDCDLO Cc1cc(C(=O)C[N@H+]2CCC[C@@H](CNS(N)(=O)=O)C2)c(C)n1-c1cccc(F)c1 ZINC000730571893 1076606195 /nfs/dbraw/zinc/60/61/95/1076606195.db2.gz XEZBBTYQYZSIOM-INIZCTEOSA-N 1 2 422.526 1.921 20 10 HDCDLO COc1ccc(N2CCN(C(=O)CN3CCN(c4cc(C)cc[nH+]4)CC3)CC2)cc1 ZINC000766161793 1075099610 /nfs/dbraw/zinc/09/96/10/1075099610.db2.gz WJXQMNBZWDKJJI-UHFFFAOYSA-N 1 2 409.534 1.869 20 10 HDCDLO O=C(C[N@H+]1CCC[C@H]1[C@@H](O)C(F)(F)F)NCc1ccc(N2CCOCC2)c(F)c1 ZINC000732201786 1075674550 /nfs/dbraw/zinc/67/45/50/1075674550.db2.gz NUVWZJWJSVWTNA-FUHWJXTLSA-N 1 2 419.419 1.666 20 10 HDCDLO O=C(C[N@@H+]1CCC[C@H]1[C@@H](O)C(F)(F)F)NCc1ccc(N2CCOCC2)c(F)c1 ZINC000732201786 1075674555 /nfs/dbraw/zinc/67/45/55/1075674555.db2.gz NUVWZJWJSVWTNA-FUHWJXTLSA-N 1 2 419.419 1.666 20 10 HDCDLO COc1ccc(N2CC[NH+](CCNS(=O)(=O)N(C)C3CCCCC3)CC2)cc1 ZINC000732923317 1075914768 /nfs/dbraw/zinc/91/47/68/1075914768.db2.gz WBYJRHKAAMMWKV-UHFFFAOYSA-N 1 2 410.584 1.916 20 10 HDCDLO COC(=O)[C@@H]1Cc2ccccc2CN1C(=O)C[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000727109697 1076046458 /nfs/dbraw/zinc/04/64/58/1076046458.db2.gz HYIKBLDZDILHDI-QFIPXVFZSA-N 1 2 423.513 1.944 20 10 HDCDLO CCCC[N@H+](Cc1cc(=O)n2ncc(C(=O)OCC)c2[nH]1)[C@H]1CCS(=O)(=O)C1 ZINC000731214762 1076748974 /nfs/dbraw/zinc/74/89/74/1076748974.db2.gz ZTKYEPRNQBMXJX-AWEZNQCLSA-N 1 2 410.496 1.401 20 10 HDCDLO CCCC[N@@H+](Cc1cc(=O)n2ncc(C(=O)OCC)c2[nH]1)[C@H]1CCS(=O)(=O)C1 ZINC000731214762 1076748983 /nfs/dbraw/zinc/74/89/83/1076748983.db2.gz ZTKYEPRNQBMXJX-AWEZNQCLSA-N 1 2 410.496 1.401 20 10 HDCDLO O=C1N[C@@H](Cc2c[nH]c[nH+]2)C(=O)N1Cc1ccc(N2CCOCC2)cc1C(F)(F)F ZINC000804146273 1075547527 /nfs/dbraw/zinc/54/75/27/1075547527.db2.gz NAXBTPSLFZGNQU-INIZCTEOSA-N 1 2 423.395 1.928 20 10 HDCDLO O=C1N[C@@H](Cc2c[nH+]c[nH]2)C(=O)N1Cc1ccc(N2CCOCC2)cc1C(F)(F)F ZINC000804146273 1075547532 /nfs/dbraw/zinc/54/75/32/1075547532.db2.gz NAXBTPSLFZGNQU-INIZCTEOSA-N 1 2 423.395 1.928 20 10 HDCDLO CN(CCCNC(=O)C[N@H+](Cc1ccco1)Cc1ccccc1O)S(C)(=O)=O ZINC000732202602 1075675004 /nfs/dbraw/zinc/67/50/04/1075675004.db2.gz YNNBAYDGMPRQKB-UHFFFAOYSA-N 1 2 409.508 1.385 20 10 HDCDLO CN(CCCNC(=O)C[N@@H+](Cc1ccco1)Cc1ccccc1O)S(C)(=O)=O ZINC000732202602 1075675005 /nfs/dbraw/zinc/67/50/05/1075675005.db2.gz YNNBAYDGMPRQKB-UHFFFAOYSA-N 1 2 409.508 1.385 20 10 HDCDLO COc1ccc(N2CC[NH+](CCNS(=O)(=O)Cc3ccc(Cl)nc3)CC2)cc1 ZINC000732923329 1075914704 /nfs/dbraw/zinc/91/47/04/1075914704.db2.gz WRNLHPPGCQHETH-UHFFFAOYSA-N 1 2 424.954 1.985 20 10 HDCDLO COc1ccc(N2CC[NH+](CCNS(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)CC2)cc1 ZINC000732923325 1075914760 /nfs/dbraw/zinc/91/47/60/1075914760.db2.gz WMMXAJOXORBMQG-QZTJIDSGSA-N 1 2 410.584 1.630 20 10 HDCDLO CS(=O)(=O)NCCN1C(=O)/C(=C/c2ccc(-n3cc[nH+]c3)cc2)SC1=S ZINC000727178392 1076072765 /nfs/dbraw/zinc/07/27/65/1076072765.db2.gz WHNFRCBAUBFQHE-UVTDQMKNSA-N 1 2 408.530 1.623 20 10 HDCDLO C[C@H]1CN(c2ccc(CN3C(=O)N[C@@H](Cc4c[nH]c[nH+]4)C3=O)cc2F)C[C@H](C)O1 ZINC000804146156 1075547506 /nfs/dbraw/zinc/54/75/06/1075547506.db2.gz JHDBIVJQBVXCNN-DCGLDWPTSA-N 1 2 401.442 1.826 20 10 HDCDLO C[C@H]1CN(c2ccc(CN3C(=O)N[C@@H](Cc4c[nH+]c[nH]4)C3=O)cc2F)C[C@H](C)O1 ZINC000804146156 1075547509 /nfs/dbraw/zinc/54/75/09/1075547509.db2.gz JHDBIVJQBVXCNN-DCGLDWPTSA-N 1 2 401.442 1.826 20 10 HDCDLO C[C@@H]1CN(c2ccc(CN3C(=O)N[C@@H](Cc4c[nH]c[nH+]4)C3=O)cc2F)C[C@H](C)O1 ZINC000804146153 1075547567 /nfs/dbraw/zinc/54/75/67/1075547567.db2.gz JHDBIVJQBVXCNN-AHIWAGSCSA-N 1 2 401.442 1.826 20 10 HDCDLO C[C@@H]1CN(c2ccc(CN3C(=O)N[C@@H](Cc4c[nH+]c[nH]4)C3=O)cc2F)C[C@H](C)O1 ZINC000804146153 1075547574 /nfs/dbraw/zinc/54/75/74/1075547574.db2.gz JHDBIVJQBVXCNN-AHIWAGSCSA-N 1 2 401.442 1.826 20 10 HDCDLO COc1ccc(N2CC[NH+](CCNS(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)CC2)cc1 ZINC000732923326 1075914725 /nfs/dbraw/zinc/91/47/25/1075914725.db2.gz WMMXAJOXORBMQG-ROUUACIJSA-N 1 2 410.584 1.630 20 10 HDCDLO CC[NH+]1CCN(c2ccc(CNCc3ccc(S(N)(=O)=O)s3)cc2F)CC1 ZINC001649122360 1074028816 /nfs/dbraw/zinc/02/88/16/1074028816.db2.gz FYVXAWQSPNKWRD-UHFFFAOYSA-N 1 2 412.556 1.966 20 10 HDCDLO CC(=O)N1CC[NH+](CCOc2ccc(CCNC(=O)C3=CC(=O)CS3)cc2)CC1 ZINC000732285018 1075697404 /nfs/dbraw/zinc/69/74/04/1075697404.db2.gz NGSOAKIHXMGEHT-UHFFFAOYSA-N 1 2 417.531 1.969 20 10 HDCDLO Cc1cc(C(=O)C[N@@H+]2CCC[C@@H](CNS(N)(=O)=O)C2)c(C)n1-c1ccc(F)cc1 ZINC000730571961 1076606454 /nfs/dbraw/zinc/60/64/54/1076606454.db2.gz ZQSNKHWLZYQQQS-INIZCTEOSA-N 1 2 422.526 1.921 20 10 HDCDLO Cc1cc(C(=O)C[N@H+]2CCC[C@@H](CNS(N)(=O)=O)C2)c(C)n1-c1ccc(F)cc1 ZINC000730571961 1076606464 /nfs/dbraw/zinc/60/64/64/1076606464.db2.gz ZQSNKHWLZYQQQS-INIZCTEOSA-N 1 2 422.526 1.921 20 10 HDCDLO O=C(COC(=O)C1=CC(=O)CS1)N1CC[NH+](Cc2ccc3c(c2)CCO3)CC1 ZINC000732353973 1075720505 /nfs/dbraw/zinc/72/05/05/1075720505.db2.gz MKIALTJZNPAHSD-UHFFFAOYSA-N 1 2 402.472 1.890 20 10 HDCDLO Cc1cc(C(=O)C[N@@H+]2CCC[C@H](CNS(N)(=O)=O)C2)c(C)n1-c1ccc(F)cc1 ZINC000730571963 1076606246 /nfs/dbraw/zinc/60/62/46/1076606246.db2.gz ZQSNKHWLZYQQQS-MRXNPFEDSA-N 1 2 422.526 1.921 20 10 HDCDLO Cc1cc(C(=O)C[N@H+]2CCC[C@H](CNS(N)(=O)=O)C2)c(C)n1-c1ccc(F)cc1 ZINC000730571963 1076606247 /nfs/dbraw/zinc/60/62/47/1076606247.db2.gz ZQSNKHWLZYQQQS-MRXNPFEDSA-N 1 2 422.526 1.921 20 10 HDCDLO O=S(=O)(CCC[NH+]1CCOCC1)NCc1ccc(N2CCC(CO)CC2)cc1 ZINC000766055335 1074123674 /nfs/dbraw/zinc/12/36/74/1074123674.db2.gz SLNMXPABVGZPQW-UHFFFAOYSA-N 1 2 411.568 1.037 20 10 HDCDLO O=C(C[N@@H+]1CCCC[C@@H]1C1OCCO1)NCc1ccc(N2CCOCC2)c(F)c1 ZINC000728173072 1076364505 /nfs/dbraw/zinc/36/45/05/1076364505.db2.gz SDNXAYFYRHURGA-LJQANCHMSA-N 1 2 407.486 1.506 20 10 HDCDLO O=C(C[N@H+]1CCCC[C@@H]1C1OCCO1)NCc1ccc(N2CCOCC2)c(F)c1 ZINC000728173072 1076364515 /nfs/dbraw/zinc/36/45/15/1076364515.db2.gz SDNXAYFYRHURGA-LJQANCHMSA-N 1 2 407.486 1.506 20 10 HDCDLO CCOC(=O)c1cnn2c1[nH]c(CN1CCCC[C@H]1C[NH+]1CCOCC1)cc2=O ZINC000731849013 1075532239 /nfs/dbraw/zinc/53/22/39/1075532239.db2.gz ZXCUFEIXJFBOKM-INIZCTEOSA-N 1 2 403.483 1.298 20 10 HDCDLO COc1ccc(N2CC[NH+](CCNC(=O)c3cc(NC(C)=O)ccc3O)CC2)cc1 ZINC000732924321 1075915021 /nfs/dbraw/zinc/91/50/21/1075915021.db2.gz QZZBQFHDXMYKQA-UHFFFAOYSA-N 1 2 412.490 1.911 20 10 HDCDLO C[C@@H]1CN(c2ccc(CNC(=O)C[N@H+](C)CCN3CCCC3=O)cc2F)C[C@H](C)O1 ZINC000732984521 1075938116 /nfs/dbraw/zinc/93/81/16/1075938116.db2.gz BJWGIAABCKNGGN-CALCHBBNSA-N 1 2 420.529 1.610 20 10 HDCDLO C[C@@H]1CN(c2ccc(CNC(=O)C[N@@H+](C)CCN3CCCC3=O)cc2F)C[C@H](C)O1 ZINC000732984521 1075938119 /nfs/dbraw/zinc/93/81/19/1075938119.db2.gz BJWGIAABCKNGGN-CALCHBBNSA-N 1 2 420.529 1.610 20 10 HDCDLO CCOC(=O)c1cnn2c1[nH]c(C[N@H+](C)[C@H]1CCN(c3ccccc3)C1=O)cc2=O ZINC000731847446 1075530652 /nfs/dbraw/zinc/53/06/52/1075530652.db2.gz JDRRXVIIMLQLCP-KRWDZBQOSA-N 1 2 409.446 1.849 20 10 HDCDLO CCOC(=O)c1cnn2c1[nH]c(C[N@@H+](C)[C@H]1CCN(c3ccccc3)C1=O)cc2=O ZINC000731847446 1075530655 /nfs/dbraw/zinc/53/06/55/1075530655.db2.gz JDRRXVIIMLQLCP-KRWDZBQOSA-N 1 2 409.446 1.849 20 10 HDCDLO O=C(C[N@H+]1CCC[C@H]1[C@H](O)C(F)(F)F)NCc1ccc(N2CCOCC2)c(F)c1 ZINC000732201788 1075674618 /nfs/dbraw/zinc/67/46/18/1075674618.db2.gz NUVWZJWJSVWTNA-WMZOPIPTSA-N 1 2 419.419 1.666 20 10 HDCDLO O=C(C[N@@H+]1CCC[C@H]1[C@H](O)C(F)(F)F)NCc1ccc(N2CCOCC2)c(F)c1 ZINC000732201788 1075674623 /nfs/dbraw/zinc/67/46/23/1075674623.db2.gz NUVWZJWJSVWTNA-WMZOPIPTSA-N 1 2 419.419 1.666 20 10 HDCDLO COc1ccc(N2CCN(C(=O)C[N@@H+]3CCCN(C(=O)C(C)C)CC3)CC2)cc1 ZINC000727931219 1076288272 /nfs/dbraw/zinc/28/82/72/1076288272.db2.gz JKZCQWOLDORCAW-UHFFFAOYSA-N 1 2 402.539 1.534 20 10 HDCDLO COc1ccc(N2CCN(C(=O)C[N@H+]3CCCN(C(=O)C(C)C)CC3)CC2)cc1 ZINC000727931219 1076288280 /nfs/dbraw/zinc/28/82/80/1076288280.db2.gz JKZCQWOLDORCAW-UHFFFAOYSA-N 1 2 402.539 1.534 20 10 HDCDLO CCOC(=O)c1cnn2c1[nH]c(C[N@H+](C)CC(=O)NCc1cccs1)cc2=O ZINC000732983257 1075937374 /nfs/dbraw/zinc/93/73/74/1075937374.db2.gz ODHYZMFTDPKKAU-UHFFFAOYSA-N 1 2 403.464 1.421 20 10 HDCDLO CCOC(=O)c1cnn2c1[nH]c(C[N@@H+](C)CC(=O)NCc1cccs1)cc2=O ZINC000732983257 1075937377 /nfs/dbraw/zinc/93/73/77/1075937377.db2.gz ODHYZMFTDPKKAU-UHFFFAOYSA-N 1 2 403.464 1.421 20 10 HDCDLO C[C@H]1CN(c2ccc(CNC(=O)C[N@H+](C)CCN3CCCC3=O)cc2F)C[C@H](C)O1 ZINC000732984523 1075938103 /nfs/dbraw/zinc/93/81/03/1075938103.db2.gz BJWGIAABCKNGGN-IRXDYDNUSA-N 1 2 420.529 1.610 20 10 HDCDLO C[C@H]1CN(c2ccc(CNC(=O)C[N@@H+](C)CCN3CCCC3=O)cc2F)C[C@H](C)O1 ZINC000732984523 1075938106 /nfs/dbraw/zinc/93/81/06/1075938106.db2.gz BJWGIAABCKNGGN-IRXDYDNUSA-N 1 2 420.529 1.610 20 10 HDCDLO CC(C)C(=O)N1CCC[N@H+](CC(=O)NCc2ccc(N3CCOCC3)c(F)c2)CC1 ZINC000727931227 1076288333 /nfs/dbraw/zinc/28/83/33/1076288333.db2.gz JQLRZLFGCILFED-UHFFFAOYSA-N 1 2 420.529 1.469 20 10 HDCDLO CC(C)C(=O)N1CCC[N@@H+](CC(=O)NCc2ccc(N3CCOCC3)c(F)c2)CC1 ZINC000727931227 1076288337 /nfs/dbraw/zinc/28/83/37/1076288337.db2.gz JQLRZLFGCILFED-UHFFFAOYSA-N 1 2 420.529 1.469 20 10 HDCDLO O=C(C[N@H+]1CCC[C@@H]1[C@H](O)C(F)(F)F)NCc1ccc(N2CCOCC2)c(F)c1 ZINC000732201785 1075674651 /nfs/dbraw/zinc/67/46/51/1075674651.db2.gz NUVWZJWJSVWTNA-AEFFLSMTSA-N 1 2 419.419 1.666 20 10 HDCDLO O=C(C[N@@H+]1CCC[C@@H]1[C@H](O)C(F)(F)F)NCc1ccc(N2CCOCC2)c(F)c1 ZINC000732201785 1075674654 /nfs/dbraw/zinc/67/46/54/1075674654.db2.gz NUVWZJWJSVWTNA-AEFFLSMTSA-N 1 2 419.419 1.666 20 10 HDCDLO CCN(CC)c1ccc(CNC(=O)[C@H]2CC(=O)N(CC[NH+]3CCOCC3)C2)cc1F ZINC000731345230 1075311636 /nfs/dbraw/zinc/31/16/36/1075311636.db2.gz HNUGYBWANKBQPS-SFHVURJKSA-N 1 2 420.529 1.469 20 10 HDCDLO COc1ccc(N2CC[NH+](CCNC(=O)c3ccc(N4CCCC4)nn3)CC2)cc1 ZINC000731188670 1076742049 /nfs/dbraw/zinc/74/20/49/1076742049.db2.gz HCIZZQMFEBVOQX-UHFFFAOYSA-N 1 2 410.522 1.637 20 10 HDCDLO NC(=O)N=Nc1ccc(C(=O)NCCC(=O)N2CCN(c3cccc[nH+]3)CC2)cc1 ZINC001626094264 1074080838 /nfs/dbraw/zinc/08/08/38/1074080838.db2.gz XPYJNWJEZNMDGK-UHFFFAOYSA-N 1 2 409.450 1.713 20 10 HDCDLO CCCC[N@H+](Cc1cc(=O)n2ncc(C(=O)OCC)c2[nH]1)[C@@H]1CCS(=O)(=O)C1 ZINC000731214763 1076748858 /nfs/dbraw/zinc/74/88/58/1076748858.db2.gz ZTKYEPRNQBMXJX-CQSZACIVSA-N 1 2 410.496 1.401 20 10 HDCDLO CCCC[N@@H+](Cc1cc(=O)n2ncc(C(=O)OCC)c2[nH]1)[C@@H]1CCS(=O)(=O)C1 ZINC000731214763 1076748868 /nfs/dbraw/zinc/74/88/68/1076748868.db2.gz ZTKYEPRNQBMXJX-CQSZACIVSA-N 1 2 410.496 1.401 20 10 HDCDLO CCN(C1CC[NH+](CC(=O)N(C)Cc2ccc(N(C)C)cc2)CC1)S(C)(=O)=O ZINC000731354977 1075317998 /nfs/dbraw/zinc/31/79/98/1075317998.db2.gz BVMOCYLKPTZDHB-UHFFFAOYSA-N 1 2 410.584 1.457 20 10 HDCDLO CCN(CC)c1ccc(CNC(=O)NC2CC[NH+](CCS(C)(=O)=O)CC2)cc1 ZINC000731683030 1075465932 /nfs/dbraw/zinc/46/59/32/1075465932.db2.gz YLQDJCJFQVHBBO-UHFFFAOYSA-N 1 2 410.584 1.841 20 10 HDCDLO NC(=O)[C@@H]1CCCN(c2ccc(CNc3cc(N4CCC[C@@H](CO)C4)nc[nH+]3)cc2)C1 ZINC000731981885 1075583198 /nfs/dbraw/zinc/58/31/98/1075583198.db2.gz GNKAWTJOVQJJPU-RTBURBONSA-N 1 2 424.549 1.999 20 10 HDCDLO NC(=O)[C@@H]1CCCN(c2ccc(CNc3cc(N4CCC[C@@H](CO)C4)[nH+]cn3)cc2)C1 ZINC000731981885 1075583203 /nfs/dbraw/zinc/58/32/03/1075583203.db2.gz GNKAWTJOVQJJPU-RTBURBONSA-N 1 2 424.549 1.999 20 10 HDCDLO NC(=O)[C@@H]1CCCN(c2ccc(CNc3cc(N4CCC[C@H](CO)C4)nc[nH+]3)cc2)C1 ZINC000731981884 1075583265 /nfs/dbraw/zinc/58/32/65/1075583265.db2.gz GNKAWTJOVQJJPU-RBUKOAKNSA-N 1 2 424.549 1.999 20 10 HDCDLO NC(=O)[C@@H]1CCCN(c2ccc(CNc3cc(N4CCC[C@H](CO)C4)[nH+]cn3)cc2)C1 ZINC000731981884 1075583270 /nfs/dbraw/zinc/58/32/70/1075583270.db2.gz GNKAWTJOVQJJPU-RBUKOAKNSA-N 1 2 424.549 1.999 20 10 HDCDLO NC(=O)[C@H]1CCCN(c2ccc(CNc3cc(N4CCC[C@H](CO)C4)nc[nH+]3)cc2)C1 ZINC000731981883 1075583289 /nfs/dbraw/zinc/58/32/89/1075583289.db2.gz GNKAWTJOVQJJPU-OALUTQOASA-N 1 2 424.549 1.999 20 10 HDCDLO NC(=O)[C@H]1CCCN(c2ccc(CNc3cc(N4CCC[C@H](CO)C4)[nH+]cn3)cc2)C1 ZINC000731981883 1075583294 /nfs/dbraw/zinc/58/32/94/1075583294.db2.gz GNKAWTJOVQJJPU-OALUTQOASA-N 1 2 424.549 1.999 20 10 HDCDLO CN(C)c1ccc(CN(C(=O)NC2CC[NH+](CCS(C)(=O)=O)CC2)C2CC2)cc1 ZINC000731761574 1075515003 /nfs/dbraw/zinc/51/50/03/1075515003.db2.gz SBTVBCFMZDNYJC-UHFFFAOYSA-N 1 2 422.595 1.936 20 10 HDCDLO CCOC(=O)c1cnn2c1[nH]c(C[N@H+](C)[C@@H]1CCN(c3ccccc3)C1=O)cc2=O ZINC000731847449 1075530784 /nfs/dbraw/zinc/53/07/84/1075530784.db2.gz JDRRXVIIMLQLCP-QGZVFWFLSA-N 1 2 409.446 1.849 20 10 HDCDLO CCOC(=O)c1cnn2c1[nH]c(C[N@@H+](C)[C@@H]1CCN(c3ccccc3)C1=O)cc2=O ZINC000731847449 1075530787 /nfs/dbraw/zinc/53/07/87/1075530787.db2.gz JDRRXVIIMLQLCP-QGZVFWFLSA-N 1 2 409.446 1.849 20 10 HDCDLO COc1ccc(N2CC[NH+](CCNC(=O)c3ccc4c(c3)C(=O)NC4=O)CC2)cc1 ZINC000732923484 1075914677 /nfs/dbraw/zinc/91/46/77/1075914677.db2.gz CFCKLFVUYAHADO-UHFFFAOYSA-N 1 2 408.458 1.131 20 10 HDCDLO C[C@@H]1CN(c2ccc(CNC(=O)C[N@H+](C)CCN3CCCC3=O)cc2F)C[C@@H](C)O1 ZINC000732984522 1075938147 /nfs/dbraw/zinc/93/81/47/1075938147.db2.gz BJWGIAABCKNGGN-IAGOWNOFSA-N 1 2 420.529 1.610 20 10 HDCDLO C[C@@H]1CN(c2ccc(CNC(=O)C[N@@H+](C)CCN3CCCC3=O)cc2F)C[C@@H](C)O1 ZINC000732984522 1075938150 /nfs/dbraw/zinc/93/81/50/1075938150.db2.gz BJWGIAABCKNGGN-IAGOWNOFSA-N 1 2 420.529 1.610 20 10 HDCDLO COc1ccc(N2CCN(C(=O)C[NH+]3CCC([C@@H](O)C(F)(F)F)CC3)CC2)cc1 ZINC000766135716 1075158966 /nfs/dbraw/zinc/15/89/66/1075158966.db2.gz NIQMXGNVBDVECI-LJQANCHMSA-N 1 2 415.456 1.979 20 10 HDCDLO CCOC(=O)c1cnn2c1[nH]c(CN1CCCC[C@@H]1C[NH+]1CCOCC1)cc2=O ZINC000731849016 1075532128 /nfs/dbraw/zinc/53/21/28/1075532128.db2.gz ZXCUFEIXJFBOKM-MRXNPFEDSA-N 1 2 403.483 1.298 20 10 HDCDLO COc1ccc(N2CC[NH+](CCNC(=O)c3c(OC)ncnc3OC)CC2)cc1 ZINC000732064472 1075599952 /nfs/dbraw/zinc/59/99/52/1075599952.db2.gz OZXLMUCMQQYGTC-UHFFFAOYSA-N 1 2 401.467 1.054 20 10 HDCDLO