smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)c1c(C)ccc2c(O)c3c(cc21)C(=O)c1c2c(cc(O)c1C3=O)[C@@]1(C)O[C@@](C)(O2)[C@H](O)[C@H]([NH+](C)C)[C@@H]1O ZINC000004897156 552489085 /nfs/dbraw/zinc/48/90/85/552489085.db2.gz OBRZWGUUEBAZNK-PLMPJQJCSA-N 1 2 563.559 2.127 40 10 in-vitro KECBLO COC(=O)c1c(C)ccc2c(O)c3c(cc21)C(=O)c1c2c(cc(O)c1C3=O)[C@@]1(C)O[C@@](C)(O2)[C@@H](O)[C@H]([NH+](C)C)[C@@H]1O ZINC000004897157 552489112 /nfs/dbraw/zinc/48/91/12/552489112.db2.gz OBRZWGUUEBAZNK-OBEFGQGQSA-N 1 2 563.559 2.127 40 10 in-vitro KECBLO COc1ccc(N2CC[NH+](CC(=O)N3CCNC(=O)[C@@H]3CC(=O)Nc3ccc(C)c(Cl)c3)CC2)cc1 ZINC000019818713 553619366 /nfs/dbraw/zinc/61/93/66/553619366.db2.gz CHMDWMQVIRKZGW-QHCPKHFHSA-N 1 2 514.026 2.135 40 10 KECBLO COc1ccc(N2CC[NH+](CC(=O)N3CCNC(=O)[C@H]3CC(=O)Nc3ccc(C)c(Cl)c3)CC2)cc1 ZINC000019818714 553619418 /nfs/dbraw/zinc/61/94/18/553619418.db2.gz CHMDWMQVIRKZGW-HSZRJFAPSA-N 1 2 514.026 2.135 40 10 KECBLO COc1ccc(N2CC[NH+](CC(=O)N3CCNC(=O)[C@@H]3CC(=O)Nc3cccc4ccccc43)CC2)cc1 ZINC000019821040 553620289 /nfs/dbraw/zinc/62/02/89/553620289.db2.gz ZOWRNNXOEOTFRB-SANMLTNESA-N 1 2 515.614 2.326 40 10 KECBLO COc1ccc(N2CC[NH+](CC(=O)N3CCNC(=O)[C@H]3CC(=O)Nc3cccc4ccccc43)CC2)cc1 ZINC000019821042 553620314 /nfs/dbraw/zinc/62/03/14/553620314.db2.gz ZOWRNNXOEOTFRB-AREMUKBSSA-N 1 2 515.614 2.326 40 10 KECBLO COc1ccc(N2CC[NH+](CC(=O)N3CCNC(=O)[C@@H]3CC(=O)Nc3ccc(C(C)C)cc3)CC2)cc1 ZINC000020803059 553698622 /nfs/dbraw/zinc/69/86/22/553698622.db2.gz OPMFUNULNURYFQ-VWLOTQADSA-N 1 2 507.635 2.296 40 10 KECBLO COc1ccc(N2CC[NH+](CC(=O)N3CCNC(=O)[C@H]3CC(=O)Nc3ccc(C(C)C)cc3)CC2)cc1 ZINC000020803063 553698586 /nfs/dbraw/zinc/69/85/86/553698586.db2.gz OPMFUNULNURYFQ-RUZDIDTESA-N 1 2 507.635 2.296 40 10 KECBLO CCOc1cc([C@H](O)[C@@H](O)c2cc(C[NH+]3CCOCC3)c(O)c(OCC)c2)cc(CN2CCOCC2)c1O ZINC000031637389 553861414 /nfs/dbraw/zinc/86/14/14/553861414.db2.gz KQZLIAOUPDWSKB-NSOVKSMOSA-N 1 2 532.634 2.327 40 10 KECBLO CCOc1cc([C@@H](O)[C@H](O)c2cc(C[NH+]3CCOCC3)c(O)c(OCC)c2)cc(CN2CCOCC2)c1O ZINC000031637393 553861370 /nfs/dbraw/zinc/86/13/70/553861370.db2.gz KQZLIAOUPDWSKB-VSGBNLITSA-N 1 2 532.634 2.327 40 10 KECBLO CN1C(=O)C(=Cc2ccc(N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)c([N+](=O)[O-])c2)C(=O)N(C)C1=O ZINC000059488823 554398525 /nfs/dbraw/zinc/39/85/25/554398525.db2.gz DBPGWODWPIEHAW-UHFFFAOYSA-N 1 2 507.503 2.080 40 10 KECBLO COc1ccc(N2CC[NH+](CC(=O)N3CCNC(=O)[C@@H]3CC(=O)Nc3cc(Cl)cc(Cl)c3)CC2)cc1 ZINC000059780990 554429651 /nfs/dbraw/zinc/42/96/51/554429651.db2.gz TZEJVGQKRQWQLP-QFIPXVFZSA-N 1 2 534.444 2.480 40 10 KECBLO COc1ccc(N2CC[NH+](CC(=O)N3CCNC(=O)[C@H]3CC(=O)Nc3cc(Cl)cc(Cl)c3)CC2)cc1 ZINC000059780994 554429659 /nfs/dbraw/zinc/42/96/59/554429659.db2.gz TZEJVGQKRQWQLP-JOCHJYFZSA-N 1 2 534.444 2.480 40 10 KECBLO O=C(C[C@@H]1CCN2C[C@@H]1CCCOc1ccc(N3CCOCC3)cc1C[NH2+]CC2=O)NCc1ccncc1 ZINC000067878885 554534458 /nfs/dbraw/zinc/53/44/58/554534458.db2.gz LZLZRHNENPAFGF-ZEQRLZLVSA-N 1 2 521.662 2.352 40 10 KECBLO O=c1c(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)coc2c(C[NH+]3CCCCC3)c([O-])c(C[NH+]3CCCCC3)c(O)c12 ZINC000071382511 553635338 /nfs/dbraw/zinc/63/53/38/553635338.db2.gz ZKPRSFXPAYNIJS-AWGHMAJYSA-N 1 2 626.703 2.022 40 10 KECBLO COc1ccc(CC(=O)N2CC[NH+](CCNC=C3C(=O)N(c4ccc([N+](=O)[O-])cc4)N=C3C)CC2)cc1OC ZINC000097945763 553774628 /nfs/dbraw/zinc/77/46/28/553774628.db2.gz IYLWIWZDJXCODT-NKFKGCMQSA-N 1 2 536.589 2.195 40 10 KECBLO Cc1ccc2nc(NCCCn3cc[nH+]c3)c(/C=C3\SC(=S)N([C@@H]4CCS(=O)(=O)C4)C3=O)c(=O)n2c1 ZINC000097965930 553906432 /nfs/dbraw/zinc/90/64/32/553906432.db2.gz QSYQMVUTKVXKKD-CJMVGXJBSA-N 1 2 544.684 2.090 40 10 KECBLO Cc1ccc2nc(NCCCn3cc[nH+]c3)c(/C=C3\SC(=S)N([C@H]4CCS(=O)(=O)C4)C3=O)c(=O)n2c1 ZINC000097965931 553906489 /nfs/dbraw/zinc/90/64/89/553906489.db2.gz QSYQMVUTKVXKKD-GYXHFJGISA-N 1 2 544.684 2.090 40 10 KECBLO O=C(C[C@@H]1CCN2C[C@@H]1/C=C/COc1ccc(N3CCOCC3)cc1C[NH2+]CC2=O)NCCc1ccc(O)cc1 ZINC000100034991 554187955 /nfs/dbraw/zinc/18/79/55/554187955.db2.gz GYPQRELOZZQGJW-DIGKBOSLSA-N 1 2 548.684 2.481 40 10 KECBLO CN(Cc1cccnc1)C(=O)C[C@@H]1CCN2C[C@@H]1/C=C/COc1ccc(N3CCOCC3)cc1C[NH2+]CC2=O ZINC000100035005 554187943 /nfs/dbraw/zinc/18/79/43/554187943.db2.gz ZVJFPJRHQIWGNH-AREDFIRISA-N 1 2 533.673 2.470 40 10 KECBLO CC(=O)N1CCN(C(=O)C[C@@H]2CCN3C[C@@H]2/C=C/COc2ccc(N(C)CCc4ccccn4)cc2C[NH2+]CC3=O)CC1 ZINC000100035267 554188248 /nfs/dbraw/zinc/18/82/48/554188248.db2.gz ZBOFVONBDFWQSL-RCTSBTKFSA-N 1 2 588.753 2.344 40 10 KECBLO COc1ccc(N2CC[NH+](CC(=O)N3CCNC(=O)[C@@H]3CC(=O)Nc3cccc(C(F)(F)F)c3)CC2)cc1 ZINC000102253522 554903952 /nfs/dbraw/zinc/90/39/52/554903952.db2.gz YDQVILVLRXXBHJ-QFIPXVFZSA-N 1 2 533.551 2.192 40 10 KECBLO COc1ccc(N2CC[NH+](CC(=O)N3CCNC(=O)[C@H]3CC(=O)Nc3cccc(C(F)(F)F)c3)CC2)cc1 ZINC000102253529 554904001 /nfs/dbraw/zinc/90/40/01/554904001.db2.gz YDQVILVLRXXBHJ-JOCHJYFZSA-N 1 2 533.551 2.192 40 10 KECBLO C[NH+]1CCN(c2cc3[nH]c(=O)[nH]c3cc2NC=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)CC1 ZINC000408527396 572160231 /nfs/dbraw/zinc/16/02/31/572160231.db2.gz DKRLUCPAVKKEIT-NTCAYCPXSA-N 1 2 540.378 2.362 40 10 KECBLO Cc1cc(Br)ccc1N1C(=O)NC(=O)C(=CNc2cc3c(cc2N2CC[NH+](C)CC2)n(C)c(=O)n3C)C1=O ZINC000408533431 572183273 /nfs/dbraw/zinc/18/32/73/572183273.db2.gz SFJMOJGRJJHDJT-VKAVYKQESA-N 1 2 582.459 2.279 40 10 KECBLO O=C(C[C@@H]1CCN2C[C@@H]1C=CCOc1ccc(N3CCOCC3)cc1C[NH2+]CC2=O)NCCc1ccc(O)cc1 ZINC000958317600 1066418008 /nfs/dbraw/zinc/41/80/08/1066418008.db2.gz GYPQRELOZZQGJW-DQEYMECFSA-N 1 2 548.684 2.481 40 10 KECBLO CN(Cc1cccnc1)C(=O)C[C@@H]1CCN2C[C@@H]1C=CCOc1ccc(N3CCOCC3)cc1C[NH2+]CC2=O ZINC000958317639 1066417932 /nfs/dbraw/zinc/41/79/32/1066417932.db2.gz ZVJFPJRHQIWGNH-DQEYMECFSA-N 1 2 533.673 2.470 40 10 KECBLO CN(CCc1ccccn1)c1ccc2c(c1)C[NH2+]CC(=O)N1CC[C@@H](CC(=O)NCCN3CCOCC3)[C@@H](C=CCO2)C1 ZINC000958317655 1066417953 /nfs/dbraw/zinc/41/79/53/1066417953.db2.gz XXNSHZBKBVWGBJ-SVBPBHIXSA-N 1 2 590.769 2.102 40 10 KECBLO CC(=O)N1CCN(C(=O)C[C@@H]2CCN3C[C@@H]2C=CCOc2ccc(N(C)CCc4ccccn4)cc2C[NH2+]CC3=O)CC1 ZINC000958317656 1066418530 /nfs/dbraw/zinc/41/85/30/1066418530.db2.gz ZBOFVONBDFWQSL-SVBPBHIXSA-N 1 2 588.753 2.344 40 10 KECBLO