smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(CC[C@@H]([NH3+])CC(=O)N[C@H]1C=C[C@H](n2ccc(N)nc2=O)O[C@@H]1C(=O)[O-])C(N)=[NH2+] ZINC000001612188 557275946 /nfs/dbraw/zinc/27/59/46/557275946.db2.gz CXNPLSGKWMLZPZ-QOBDMFJFSA-N 1 0 422.446 -2.219 50 0 endogenous,in-man HAAARO CN(CC[C@H]([NH3+])CC(=O)N[C@H]1C=C[C@H](n2ccc(N)nc2=O)O[C@@H]1C(=O)[O-])C(N)=[NH2+] ZINC000003594207 560189005 /nfs/dbraw/zinc/18/90/05/560189005.db2.gz CXNPLSGKWMLZPZ-ZNIXKSQXSA-N 1 0 422.446 -2.219 50 0 in-vitro HAAARO C[NH+](C)CCNC(=O)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccc(F)cc1 ZINC000004337193 558421504 /nfs/dbraw/zinc/42/15/04/558421504.db2.gz CLIKBYIGIJICAN-CQSZACIVSA-N 1 0 402.448 -1.033 50 0 HAAARO C[NH+](C)CCNC(=O)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc(F)cc1 ZINC000004337196 558421447 /nfs/dbraw/zinc/42/14/47/558421447.db2.gz CLIKBYIGIJICAN-AWEZNQCLSA-N 1 0 402.448 -1.033 50 0 HAAARO COc1ccc(S(=O)(=O)N2CCO[C@@H]2CNC(=O)C(=O)NCC[NH+](C)C)cc1 ZINC000009600234 571272975 /nfs/dbraw/zinc/27/29/75/571272975.db2.gz PFONWYYQHDSGLU-OAHLLOKOSA-N 1 0 414.484 -1.164 50 0 HAAARO COc1ccc(S(=O)(=O)N2CCO[C@H]2CNC(=O)C(=O)NCC[NH+](C)C)cc1 ZINC000009600235 571272998 /nfs/dbraw/zinc/27/29/98/571272998.db2.gz PFONWYYQHDSGLU-HNNXBMFYSA-N 1 0 414.484 -1.164 50 0 HAAARO CC(C)[NH+]1CCN(c2nc3c(nc(N)[nH]c3=O)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)CC1 ZINC000012655829 569402447 /nfs/dbraw/zinc/40/24/47/569402447.db2.gz MXUWOPKTHSKITL-SDBHATRESA-N 1 0 409.447 -2.156 50 0 biogenic HAAARO CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)[NH3+])C(N)=O ZINC000013541272 558537639 /nfs/dbraw/zinc/53/76/39/558537639.db2.gz YQVAAFNUCHSBSF-SNPRPXQTSA-N 1 0 423.539 -1.100 50 0 HAAARO Cn1c2nc(N3CCOCC3)n(C[C@H](O)CN3CC[NH+](C)CC3)c2c(=O)n(C)c1=O ZINC000020458272 558371260 /nfs/dbraw/zinc/37/12/60/558371260.db2.gz URYAEERAXKEFMR-CQSZACIVSA-N 1 0 421.502 -2.121 50 0 HAAARO Cn1c2nc(N3CCOCC3)n(C[C@@H](O)CN3CC[NH+](C)CC3)c2c(=O)n(C)c1=O ZINC000020458274 558371283 /nfs/dbraw/zinc/37/12/83/558371283.db2.gz URYAEERAXKEFMR-AWEZNQCLSA-N 1 0 421.502 -2.121 50 0 HAAARO C[C@H](NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)NCC(=O)N1CCCC[C@@H]1C(N)=O ZINC000022341449 1070827194 /nfs/dbraw/zinc/82/71/94/1070827194.db2.gz XZUYPZAYUUCGMV-VBNZEHGJSA-N 1 0 419.482 -1.251 50 0 HAAARO C[C@H](NC(=O)[C@H]([NH3+])Cc1ccc(O)cc1)C(=O)NCC(=O)N1CCCC[C@@H]1C(N)=O ZINC000022341459 1070827485 /nfs/dbraw/zinc/82/74/85/1070827485.db2.gz XZUYPZAYUUCGMV-APHBMKBZSA-N 1 0 419.482 -1.251 50 0 HAAARO Cc1c(C)n2c(nc3c2c(=O)n(CC(N)=O)c(=O)n3C)n1CCC[NH+]1CCOCC1 ZINC000022513825 558493589 /nfs/dbraw/zinc/49/35/89/558493589.db2.gz SIZAIGPVDZFLEK-UHFFFAOYSA-N 1 0 417.470 -1.026 50 0 HAAARO Cc1cn2c(nc3c2c(=O)n(CC(N)=O)c(=O)n3C)n1CCC[NH+]1CCOCC1 ZINC000022513835 558493542 /nfs/dbraw/zinc/49/35/42/558493542.db2.gz NIKTXKJCLRNNGA-UHFFFAOYSA-N 1 0 403.443 -1.335 50 0 HAAARO Cn1c2nc(CN3CC[NH+](C)CC3)n(CCN3CCOCC3)c2c(=O)n(C)c1=O ZINC000022910045 558519489 /nfs/dbraw/zinc/51/94/89/558519489.db2.gz XHJABLHWLCHNLB-UHFFFAOYSA-N 1 0 405.503 -1.487 50 0 HAAARO CC[NH+]1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CCN2CCOCC2)CC1 ZINC000022923889 558522766 /nfs/dbraw/zinc/52/27/66/558522766.db2.gz FAQUXOLULWVEOJ-UHFFFAOYSA-N 1 0 419.530 -1.097 50 0 HAAARO C[C@H](NC(=O)[C@H]([NH3+])Cc1ccc(O)cc1)C(=O)NCC(=O)N1CCCC[C@H]1C(N)=O ZINC000043199473 1071769679 /nfs/dbraw/zinc/76/96/79/1071769679.db2.gz XZUYPZAYUUCGMV-MAZHCROVSA-N 1 0 419.482 -1.251 50 0 HAAARO CCn1c(=O)n(CCn2cnc3c2c(=O)n(C)c(=O)n3C)nc1C1CC[NH2+]CC1 ZINC000065386564 558977067 /nfs/dbraw/zinc/97/70/67/558977067.db2.gz IRBJJRGLGSCXJS-UHFFFAOYSA-N 1 0 402.459 -1.021 50 0 HAAARO CCn1c(=O)n(CCn2cnc3c2c(=O)n(C)c(=O)n3C)nc1[C@@H]1CCC[NH2+]C1 ZINC000067755802 558992238 /nfs/dbraw/zinc/99/22/38/558992238.db2.gz YDJWRLSGDNGXPU-GFCCVEGCSA-N 1 0 402.459 -1.021 50 0 HAAARO CCn1c(=O)n(CCn2cnc3c2c(=O)n(C)c(=O)n3C)nc1[C@H]1CCC[NH2+]C1 ZINC000067755803 558992328 /nfs/dbraw/zinc/99/23/28/558992328.db2.gz YDJWRLSGDNGXPU-LBPRGKRZSA-N 1 0 402.459 -1.021 50 0 HAAARO CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)C[NH3+])C(N)=O ZINC000071766835 558910658 /nfs/dbraw/zinc/91/06/58/558910658.db2.gz FNCYCYVNGSFAET-KBPBESRZSA-N 1 0 409.512 -1.488 50 0 HAAARO C[C@@H](O)[C@H]([NH3+])C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)[C@@H](C)O ZINC000071773625 558840877 /nfs/dbraw/zinc/84/08/77/558840877.db2.gz GIBQQARAXHVEGD-BSOLPCOYSA-N 1 0 413.475 -2.973 50 0 investigational HAAARO O=C(NCc1nc(-c2cnccn2)n[nH]1)[C@H]1C[NH2+]C[C@H](C(=O)N2CCOCC2)C1 ZINC000096130603 559095519 /nfs/dbraw/zinc/09/55/19/559095519.db2.gz RWPOXJPDOHECBI-CHWSQXEVSA-N 1 0 400.443 -1.038 50 0 HAAARO CN(CC[C@H]([NH3+])CC(=O)N[C@H]1C=C[C@H](n2ccc(N)nc2=O)O[C@H]1C(=O)[O-])C(N)=[NH2+] ZINC000137318780 1070911141 /nfs/dbraw/zinc/91/11/41/1070911141.db2.gz CXNPLSGKWMLZPZ-DUBDDPSESA-N 1 0 422.446 -2.219 50 0 HAAARO Nc1nnnn1CC(=O)NC[C@H]1CN(CC2CC[NH+](CC3CC3)CC2)C(=O)CO1 ZINC000299783062 568875142 /nfs/dbraw/zinc/87/51/42/568875142.db2.gz IJUSQMQGNIHNQU-HNNXBMFYSA-N 1 0 406.491 -1.279 50 0 HAAARO Nc1nnnn1CC(=O)NC[C@@H]1CN(CC2CC[NH+](CC3CC3)CC2)C(=O)CO1 ZINC000299783079 568875223 /nfs/dbraw/zinc/87/52/23/568875223.db2.gz IJUSQMQGNIHNQU-OAHLLOKOSA-N 1 0 406.491 -1.279 50 0 HAAARO C[C@H](NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)NCC(=O)N1CCCC[C@H]1C(N)=O ZINC000828911270 1071664132 /nfs/dbraw/zinc/66/41/32/1071664132.db2.gz XZUYPZAYUUCGMV-RCBQFDQVSA-N 1 0 419.482 -1.251 50 0 HAAARO CN(C)C(=O)CN1CCCN(C(=O)[C@H]2[C@@H]3CC[C@@]4(CN(CC[NH3+])C(=O)[C@@H]24)O3)CC1 ZINC000952975957 1071778032 /nfs/dbraw/zinc/77/80/32/1071778032.db2.gz TZLVYKYCOUPLGF-REGYPHIPSA-N 1 0 407.515 -1.426 50 0 HAAARO