smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=S(=O)(c1ccc2c(c1)Cc1cc(S(=O)(=O)N3CC[NH2+]CC3)ccc1-2)N1CC[NH2+]CC1 ZINC000002697063 554292822 /nfs/dbraw/zinc/29/28/22/554292822.db2.gz USZPTPFGSHGJAS-UHFFFAOYSA-N 2 2 462.597 0.446 50 0 JCAALP NC(=O)C1CC[NH+](CCC[NH2+][C@@H]2CC(=O)N(Cc3ccc(N4CCCC4=O)cc3)C2=O)CC1 ZINC000004176797 526857435 /nfs/dbraw/zinc/85/74/35/526857435.db2.gz NATVQQHXJLDUKU-HXUWFJFHSA-N 2 2 455.559 0.618 50 0 JCAALP C[N@H+](Cc1ccc(C(=O)NCC2([NH+]3CCOCC3)CCCCC2)c(=O)[nH]1)C[C@@H]1COCCO1 ZINC000012205113 523213972 /nfs/dbraw/zinc/21/39/72/523213972.db2.gz XLGFWYUWKOPKLO-HXUWFJFHSA-N 2 2 462.591 0.987 50 0 JCAALP C[N@@H+](Cc1ccc(C(=O)NCC2([NH+]3CCOCC3)CCCCC2)c(=O)[nH]1)C[C@@H]1COCCO1 ZINC000012205113 523213963 /nfs/dbraw/zinc/21/39/63/523213963.db2.gz XLGFWYUWKOPKLO-HXUWFJFHSA-N 2 2 462.591 0.987 50 0 JCAALP C[N@H+](Cc1ccc(C(=O)NCC2([NH+]3CCOCC3)CCCCC2)c(=O)[nH]1)C[C@H]1COCCO1 ZINC000012205122 523211942 /nfs/dbraw/zinc/21/19/42/523211942.db2.gz XLGFWYUWKOPKLO-FQEVSTJZSA-N 2 2 462.591 0.987 50 0 JCAALP C[N@@H+](Cc1ccc(C(=O)NCC2([NH+]3CCOCC3)CCCCC2)c(=O)[nH]1)C[C@H]1COCCO1 ZINC000012205122 523211926 /nfs/dbraw/zinc/21/19/26/523211926.db2.gz XLGFWYUWKOPKLO-FQEVSTJZSA-N 2 2 462.591 0.987 50 0 JCAALP Nc1c(C(=O)NCC[NH+]2CCOCC2)c2nc3ccccc3nc2n1CC[NH+]1CCOCC1 ZINC000013777806 555617472 /nfs/dbraw/zinc/61/74/72/555617472.db2.gz LYYGUCVLEFIPLD-UHFFFAOYSA-N 2 2 453.547 0.561 50 0 JCAALP C[C@@H]1CCCC[N@H+]1CCN(CCS(=O)(=O)N1CC[NH2+]CC1)S(=O)(=O)c1ccc(F)cc1 ZINC000015868999 556047892 /nfs/dbraw/zinc/04/78/92/556047892.db2.gz LZBUATWDAVLEMK-GOSISDBHSA-N 2 2 476.640 0.926 50 0 JCAALP C[C@@H]1CCCC[N@@H+]1CCN(CCS(=O)(=O)N1CC[NH2+]CC1)S(=O)(=O)c1ccc(F)cc1 ZINC000015868999 556047888 /nfs/dbraw/zinc/04/78/88/556047888.db2.gz LZBUATWDAVLEMK-GOSISDBHSA-N 2 2 476.640 0.926 50 0 JCAALP C[C@H]1CCCC[N@H+]1CCN(CCS(=O)(=O)N1CC[NH2+]CC1)S(=O)(=O)c1ccc(F)cc1 ZINC000015869000 556048065 /nfs/dbraw/zinc/04/80/65/556048065.db2.gz LZBUATWDAVLEMK-SFHVURJKSA-N 2 2 476.640 0.926 50 0 JCAALP C[C@H]1CCCC[N@@H+]1CCN(CCS(=O)(=O)N1CC[NH2+]CC1)S(=O)(=O)c1ccc(F)cc1 ZINC000015869000 556048063 /nfs/dbraw/zinc/04/80/63/556048063.db2.gz LZBUATWDAVLEMK-SFHVURJKSA-N 2 2 476.640 0.926 50 0 JCAALP O=C(NCCC[NH+]1CCOCC1)C(=O)NC[C@H](c1cccnc1)[NH+]1CCN(c2ccccc2)CC1 ZINC000017190260 556236250 /nfs/dbraw/zinc/23/62/50/556236250.db2.gz VTZJGTWDYIVINL-XMMPIXPASA-N 2 2 480.613 0.900 50 0 JCAALP O=C(NCCC[NH+]1CCOCC1)C(=O)NC[C@@H](c1cccnc1)[NH+]1CCN(c2ccccc2)CC1 ZINC000017190265 556236238 /nfs/dbraw/zinc/23/62/38/556236238.db2.gz VTZJGTWDYIVINL-DEOSSOPVSA-N 2 2 480.613 0.900 50 0 JCAALP NC(=O)C1CC[NH+](CCC[NH2+][C@H]2CC(=O)N(Cc3ccc(N4CCCC4=O)cc3)C2=O)CC1 ZINC000018271251 556317828 /nfs/dbraw/zinc/31/78/28/556317828.db2.gz NATVQQHXJLDUKU-FQEVSTJZSA-N 2 2 455.559 0.618 50 0 JCAALP Nc1c(C(=O)NCC[NH+]2CCOCC2)c2nc3ccccc3nc2n1CCC[NH+]1CCOCC1 ZINC000019939267 555557505 /nfs/dbraw/zinc/55/75/05/555557505.db2.gz VCKMHFPIMRQVAF-UHFFFAOYSA-N 2 2 467.574 0.951 50 0 JCAALP O=C(CNC(=S)N(CCC[NH+]1CCOCC1)Cc1cccs1)NCCC[NH+]1CCOCC1 ZINC000020107523 555641260 /nfs/dbraw/zinc/64/12/60/555641260.db2.gz VLGNEDDFYNKMFQ-UHFFFAOYSA-N 2 2 483.704 0.985 50 0 JCAALP O=C(CNC(=S)N(CCC[NH+]1CCOCC1)Cc1cccs1)NCC[NH+]1CCOCC1 ZINC000020107564 555641591 /nfs/dbraw/zinc/64/15/91/555641591.db2.gz ZDXMOWQSOKOIPJ-UHFFFAOYSA-N 2 2 469.677 0.595 50 0 JCAALP O=C(NCCCCCCNC(=O)NCCC[NH+]1CCOCC1)NCCC[NH+]1CCOCC1 ZINC000020160756 555676891 /nfs/dbraw/zinc/67/68/91/555676891.db2.gz CRWBADLTGNBIAZ-UHFFFAOYSA-N 2 2 456.632 0.590 50 0 JCAALP Cn1c2nc(CN3CC[NH+](Cc4ccccc4)CC3)n(CC[NH+]3CCOCC3)c2c(=O)n(C)c1=O ZINC000020323955 555771962 /nfs/dbraw/zinc/77/19/62/555771962.db2.gz UCPPQVZOICBVJC-UHFFFAOYSA-N 2 2 481.601 0.084 50 0 JCAALP CC[NH+]1CCN([C@@H]2CC(=O)N(c3ccc(N4C(=O)C[C@H](N5CC[NH+](CC)CC5)C4=O)cc3)C2=O)CC1 ZINC000022789988 521693409 /nfs/dbraw/zinc/69/34/09/521693409.db2.gz WERAYONRYLNJRD-SZPZYZBQSA-N 2 2 496.612 0.225 50 0 JCAALP CCN1CC[NH+](C[C@@H](O)COc2ccc(C[N@@H+](C)CCN3CCOCC3)cc2OC)CC1 ZINC000022919495 1067812974 /nfs/dbraw/zinc/81/29/74/1067812974.db2.gz UBNVMPPQDHUAGD-JOCHJYFZSA-N 2 2 450.624 0.836 50 0 JCAALP CCN1CC[NH+](C[C@@H](O)COc2ccc(C[N@H+](C)CCN3CCOCC3)cc2OC)CC1 ZINC000022919495 1067812964 /nfs/dbraw/zinc/81/29/64/1067812964.db2.gz UBNVMPPQDHUAGD-JOCHJYFZSA-N 2 2 450.624 0.836 50 0 JCAALP CCN1CC[NH+](C[C@H](O)COc2ccc(C[N@@H+](C)CCN3CCOCC3)cc2OC)CC1 ZINC000022919501 1067812753 /nfs/dbraw/zinc/81/27/53/1067812753.db2.gz UBNVMPPQDHUAGD-QFIPXVFZSA-N 2 2 450.624 0.836 50 0 JCAALP CCN1CC[NH+](C[C@H](O)COc2ccc(C[N@H+](C)CCN3CCOCC3)cc2OC)CC1 ZINC000022919501 1067812732 /nfs/dbraw/zinc/81/27/32/1067812732.db2.gz UBNVMPPQDHUAGD-QFIPXVFZSA-N 2 2 450.624 0.836 50 0 JCAALP COc1cc(C(=O)N(CCC[NH+]2CCOCC2)CCC(=O)N2CC[NH2+]CC2)cc(OC)c1OC ZINC000035421591 569692345 /nfs/dbraw/zinc/69/23/45/569692345.db2.gz HPBSHZXWGBNEAU-UHFFFAOYSA-N 2 2 478.590 0.699 50 0 JCAALP O=C(C[N@H+]1CCN2c3ccccc3C[C@H](C(=O)NCCC[NH+]3CCOCC3)[C@H]2C1)N1CCCC1 ZINC000035893442 569722811 /nfs/dbraw/zinc/72/28/11/569722811.db2.gz MBXXJHWVRFOMKV-LADGPHEKSA-N 2 2 469.630 0.810 50 0 JCAALP O=C(C[N@@H+]1CCN2c3ccccc3C[C@H](C(=O)NCCC[NH+]3CCOCC3)[C@H]2C1)N1CCCC1 ZINC000035893442 569722810 /nfs/dbraw/zinc/72/28/10/569722810.db2.gz MBXXJHWVRFOMKV-LADGPHEKSA-N 2 2 469.630 0.810 50 0 JCAALP O=C(C[N@H+]1CCN2c3ccccc3C[C@@H](C(=O)NCCC[NH+]3CCOCC3)[C@H]2C1)N1CCCC1 ZINC000035893445 569722818 /nfs/dbraw/zinc/72/28/18/569722818.db2.gz MBXXJHWVRFOMKV-ISKFKSNPSA-N 2 2 469.630 0.810 50 0 JCAALP O=C(C[N@@H+]1CCN2c3ccccc3C[C@@H](C(=O)NCCC[NH+]3CCOCC3)[C@H]2C1)N1CCCC1 ZINC000035893445 569722817 /nfs/dbraw/zinc/72/28/17/569722817.db2.gz MBXXJHWVRFOMKV-ISKFKSNPSA-N 2 2 469.630 0.810 50 0 JCAALP O=C(C[N@H+]1CCN2c3ccccc3C[C@H](C(=O)NCCC[NH+]3CCOCC3)[C@@H]2C1)N1CCCC1 ZINC000035893447 569722910 /nfs/dbraw/zinc/72/29/10/569722910.db2.gz MBXXJHWVRFOMKV-UPVQGACJSA-N 2 2 469.630 0.810 50 0 JCAALP O=C(C[N@@H+]1CCN2c3ccccc3C[C@H](C(=O)NCCC[NH+]3CCOCC3)[C@@H]2C1)N1CCCC1 ZINC000035893447 569722909 /nfs/dbraw/zinc/72/29/09/569722909.db2.gz MBXXJHWVRFOMKV-UPVQGACJSA-N 2 2 469.630 0.810 50 0 JCAALP O=C(C[N@H+]1CCN2c3ccccc3C[C@@H](C(=O)NCCC[NH+]3CCOCC3)[C@@H]2C1)N1CCCC1 ZINC000035893450 569722857 /nfs/dbraw/zinc/72/28/57/569722857.db2.gz MBXXJHWVRFOMKV-VWNXMTODSA-N 2 2 469.630 0.810 50 0 JCAALP O=C(C[N@@H+]1CCN2c3ccccc3C[C@@H](C(=O)NCCC[NH+]3CCOCC3)[C@@H]2C1)N1CCCC1 ZINC000035893450 569722856 /nfs/dbraw/zinc/72/28/56/569722856.db2.gz MBXXJHWVRFOMKV-VWNXMTODSA-N 2 2 469.630 0.810 50 0 JCAALP COc1ccc2c(c1)N1CC[N@H+](CC(=O)N3CCOCC3)C[C@@H]1[C@H](C(=O)NCC[NH+]1CCCCC1)C2 ZINC000035911179 569726333 /nfs/dbraw/zinc/72/63/33/569726333.db2.gz IXRGIGJVJCTQSA-ILBGXUMGSA-N 2 2 499.656 0.819 50 0 JCAALP COc1ccc2c(c1)N1CC[N@@H+](CC(=O)N3CCOCC3)C[C@@H]1[C@H](C(=O)NCC[NH+]1CCCCC1)C2 ZINC000035911179 569726331 /nfs/dbraw/zinc/72/63/31/569726331.db2.gz IXRGIGJVJCTQSA-ILBGXUMGSA-N 2 2 499.656 0.819 50 0 JCAALP O=C1c2cc(S(=O)(=O)N3CC[NH2+]CC3)ccc2-c2ccc(S(=O)(=O)N3CC[NH2+]CC3)cc21 ZINC000036370351 569773345 /nfs/dbraw/zinc/77/33/45/569773345.db2.gz GOGKCPLGPKHRJT-UHFFFAOYSA-N 2 2 476.580 0.086 50 0 JCAALP COc1ccc(S(=O)(=O)N(CCC[NH+]2CCOCC2)CCC(=O)N2CC[NH2+]CC2)cc1 ZINC000045944198 525013043 /nfs/dbraw/zinc/01/30/43/525013043.db2.gz XEGCSBJGHKIUSQ-UHFFFAOYSA-N 2 2 454.593 0.230 50 0 JCAALP COc1ccc(OC)c(S(=O)(=O)N(CCC[NH+]2CCOCC2)CCC(=O)N2CC[NH2+]CC2)c1 ZINC000045944206 524873007 /nfs/dbraw/zinc/87/30/07/524873007.db2.gz KHNWFUOOUKYHDS-UHFFFAOYSA-N 2 2 484.619 0.239 50 0 JCAALP Cc1ccc(S(=O)(=O)N(CCC[NH+]2CCOCC2)CCC(=O)N2CC[NH2+]CC2)c(C)c1 ZINC000045944209 525510464 /nfs/dbraw/zinc/51/04/64/525510464.db2.gz LIUSGRXZPXTCIT-UHFFFAOYSA-N 2 2 452.621 0.838 50 0 JCAALP CCc1ccc(S(=O)(=O)N(CCC[NH+]2CCOCC2)CCC(=O)N2CC[NH2+]CC2)cc1 ZINC000045944214 524010611 /nfs/dbraw/zinc/01/06/11/524010611.db2.gz XRVFEIOODLKVNU-UHFFFAOYSA-N 2 2 452.621 0.784 50 0 JCAALP CCOc1ccc(S(=O)(=O)N(CCC[NH+]2CCOCC2)CCC(=O)N2CC[NH2+]CC2)cc1 ZINC000045944216 521189827 /nfs/dbraw/zinc/18/98/27/521189827.db2.gz UMBPTOQNLFONGD-UHFFFAOYSA-N 2 2 468.620 0.620 50 0 JCAALP Cc1cc(C)c(S(=O)(=O)N(CCC[NH+]2CCOCC2)CC(=O)N2CC[NH2+]CC2)c(C)c1 ZINC000045974284 524314526 /nfs/dbraw/zinc/31/45/26/524314526.db2.gz ISWUCBZLRUFAFV-UHFFFAOYSA-N 2 2 452.621 0.757 50 0 JCAALP CC(C)c1ccc(S(=O)(=O)N(CCC[NH+]2CCOCC2)CC(=O)N2CC[NH2+]CC2)cc1 ZINC000045974286 519838550 /nfs/dbraw/zinc/83/85/50/519838550.db2.gz OHKILXAWTZAGFV-UHFFFAOYSA-N 2 2 452.621 0.955 50 0 JCAALP Cc1cc(C)c(S(=O)(=O)N(CCC[NH+]2CCOCC2)CC(=O)N2CC[NH2+]CC2)cc1C ZINC000045974290 524313513 /nfs/dbraw/zinc/31/35/13/524313513.db2.gz HEVCFTJIGUZKQB-UHFFFAOYSA-N 2 2 452.621 0.757 50 0 JCAALP COc1ccc(C(=O)N(CCC[NH+]2CCOCC2)CCS(=O)(=O)N2CC[NH2+]CC2)cc1 ZINC000046140829 523613803 /nfs/dbraw/zinc/61/38/03/523613803.db2.gz BUMCKRQULUAODA-UHFFFAOYSA-N 2 2 454.593 0.095 50 0 JCAALP O=C(c1cccc(Cl)c1)N(CCC[NH+]1CCOCC1)CCS(=O)(=O)N1CC[NH2+]CC1 ZINC000046140830 526757561 /nfs/dbraw/zinc/75/75/61/526757561.db2.gz QSJVBPUSVLFUFW-UHFFFAOYSA-N 2 2 459.012 0.740 50 0 JCAALP COc1ccc(CCC(=O)N(CCC[NH+]2CCOCC2)CCS(=O)(=O)N2CC[NH2+]CC2)cc1 ZINC000046140831 523917179 /nfs/dbraw/zinc/91/71/79/523917179.db2.gz QRBLARNFFVEOQU-UHFFFAOYSA-N 2 2 482.647 0.414 50 0 JCAALP Cc1cccc(C(=O)N(CCC[NH+]2CCN(C)CC2)CCS(=O)(=O)N2CC[NH2+]CC2)c1 ZINC000046141036 524164062 /nfs/dbraw/zinc/16/40/62/524164062.db2.gz PYZVUDZOPOZPCK-UHFFFAOYSA-N 2 2 451.637 0.310 50 0 JCAALP Cc1cccc(C(=O)N(CCCN2CC[NH+](C)CC2)CCS(=O)(=O)N2CC[NH2+]CC2)c1 ZINC000046141036 524164047 /nfs/dbraw/zinc/16/40/47/524164047.db2.gz PYZVUDZOPOZPCK-UHFFFAOYSA-N 2 2 451.637 0.310 50 0 JCAALP O=C(NC1CC[NH+](CCS(=O)(=O)CC[NH+]2CCC(NC(=O)C3CC3)CC2)CC1)C1CC1 ZINC000057994611 195361359 /nfs/dbraw/zinc/36/13/59/195361359.db2.gz GRFBCNBEDDJJIK-UHFFFAOYSA-N 2 2 454.637 0.382 50 0 JCAALP Cn1c2sc(C(=O)N(CCC[NH+]3CCOCC3)C3CC[NH+](C)CC3)cc2c(=O)n(C)c1=O ZINC000064950555 523767231 /nfs/dbraw/zinc/76/72/31/523767231.db2.gz ASSKXFLHLZMUJX-UHFFFAOYSA-N 2 2 463.604 0.557 50 0 JCAALP Cc1nc(N2CC[NH+](C)CC2)cc(N2CCN(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)CC2)[nH+]1 ZINC000065362236 569675275 /nfs/dbraw/zinc/67/52/75/569675275.db2.gz VAHIOXJJPOONJO-UHFFFAOYSA-N 2 2 487.630 0.750 50 0 JCAALP COc1ccc2c(c1)N1CC[N@H+](CC(=O)N3CCOCC3)C[C@@H]1[C@@H](C(=O)NCC[NH+]1CCCCC1)C2 ZINC000169677451 569868612 /nfs/dbraw/zinc/86/86/12/569868612.db2.gz IXRGIGJVJCTQSA-UKILVPOCSA-N 2 2 499.656 0.819 50 0 JCAALP COc1ccc2c(c1)N1CC[N@@H+](CC(=O)N3CCOCC3)C[C@@H]1[C@@H](C(=O)NCC[NH+]1CCCCC1)C2 ZINC000169677451 569868611 /nfs/dbraw/zinc/86/86/11/569868611.db2.gz IXRGIGJVJCTQSA-UKILVPOCSA-N 2 2 499.656 0.819 50 0 JCAALP COc1ccc2c(c1)N1CC[N@H+](CC(=O)N3CCOCC3)C[C@H]1[C@@H](C(=O)NCC[NH+]1CCCCC1)C2 ZINC000230138243 570045904 /nfs/dbraw/zinc/04/59/04/570045904.db2.gz IXRGIGJVJCTQSA-ZCYQVOJMSA-N 2 2 499.656 0.819 50 0 JCAALP COc1ccc2c(c1)N1CC[N@@H+](CC(=O)N3CCOCC3)C[C@H]1[C@@H](C(=O)NCC[NH+]1CCCCC1)C2 ZINC000230138243 570045903 /nfs/dbraw/zinc/04/59/03/570045903.db2.gz IXRGIGJVJCTQSA-ZCYQVOJMSA-N 2 2 499.656 0.819 50 0 JCAALP COc1ccc2c(c1)N1CC[N@H+](CC(=O)N3CCOCC3)C[C@H]1[C@H](C(=O)NCC[NH+]1CCCCC1)C2 ZINC000230138245 570045756 /nfs/dbraw/zinc/04/57/56/570045756.db2.gz IXRGIGJVJCTQSA-NOZRDPDXSA-N 2 2 499.656 0.819 50 0 JCAALP COc1ccc2c(c1)N1CC[N@@H+](CC(=O)N3CCOCC3)C[C@H]1[C@H](C(=O)NCC[NH+]1CCCCC1)C2 ZINC000230138245 570045754 /nfs/dbraw/zinc/04/57/54/570045754.db2.gz IXRGIGJVJCTQSA-NOZRDPDXSA-N 2 2 499.656 0.819 50 0 JCAALP Cc1[nH+]ccn1CCC[N@H+]1C[C@@H]2NC(=O)c3ncccc3OCCn3cc(nn3)CO[C@H]2C1 ZINC000952862515 1068226604 /nfs/dbraw/zinc/22/66/04/1068226604.db2.gz ARGBDRJAOFXNNH-ICSRJNTNSA-N 2 2 452.519 0.660 50 0 JCAALP Cc1[nH+]ccn1CCC[N@@H+]1C[C@@H]2NC(=O)c3ncccc3OCCn3cc(nn3)CO[C@H]2C1 ZINC000952862515 1068226595 /nfs/dbraw/zinc/22/65/95/1068226595.db2.gz ARGBDRJAOFXNNH-ICSRJNTNSA-N 2 2 452.519 0.660 50 0 JCAALP