smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(/C=C2\S/C(=N/c3ccc(C(=O)[O-])cc3)NC2=O)cc(I)c1[O-] ZINC000015931924 521968014 /nfs/dbraw/zinc/96/80/14/521968014.db2.gz LZCIVNPPGMHJBR-ZSOIEALJSA-N -2 3 496.282 3.595 50 30 JHEAHL Cc1ccc(C#Cc2ccc(S(=O)(=O)[N-][C@H](Cc3c[nH]c4ccccc34)C(=O)[O-])s2)cc1 ZINC000000579000 562918014 /nfs/dbraw/zinc/91/80/14/562918014.db2.gz YWCLDDLVLSQGSZ-JOCHJYFZSA-N -2 3 464.568 3.912 50 30 investigational JHEAHL COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH][n-]c(=O)c2[C@H]3c2ccc(C(=O)[O-])cc2)cc1OC ZINC000102048648 569809264 /nfs/dbraw/zinc/80/92/64/569809264.db2.gz AABXANNMCXLMIW-YWZLYKJASA-N -2 3 461.474 3.789 50 30 JHEAHL COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[n-][nH]c(=O)c2[C@H]3c2ccc(C(=O)[O-])cc2)cc1OC ZINC000102048648 569809266 /nfs/dbraw/zinc/80/92/66/569809266.db2.gz AABXANNMCXLMIW-YWZLYKJASA-N -2 3 461.474 3.789 50 30 JHEAHL COc1cc([C@@H]2c3c([n-]n(-c4ccccc4)c3=O)NC3=C2C(=O)CC(C)(C)C3)cc([N+](=O)[O-])c1[O-] ZINC000018195883 556302758 /nfs/dbraw/zinc/30/27/58/556302758.db2.gz JPEAZKBDVMNROQ-IBGZPJMESA-N -2 3 476.489 3.989 50 30 JHEAHL CN1C(=O)/C(=C\c2ccc([O-])c(I)c2)SC1=Nc1ccc(C(=O)[O-])cc1 ZINC000252628641 570088888 /nfs/dbraw/zinc/08/88/88/570088888.db2.gz SUXXDTXZQVOFEY-VPDARHJXSA-N -2 3 480.283 3.929 50 30 JHEAHL O=C([O-])COc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000008846454 527617454 /nfs/dbraw/zinc/61/74/54/527617454.db2.gz APXCVKRTGDEGAU-JOCHJYFZSA-N -2 3 474.425 3.841 50 30 JHEAHL COc1ccc([N-]S(=O)(=O)c2ccc(/N=C/c3cc(Br)ccc3[O-])cc2)nn1 ZINC000001507102 553977636 /nfs/dbraw/zinc/97/76/36/553977636.db2.gz ATLUMTILOLOBPF-RGVLZGJSSA-N -2 3 463.313 3.505 50 30 JHEAHL CC(C)(C)c1ccc(S(=O)(=O)[N-]c2ccc(N3CCN(CCC#N)CC3)c(C(=O)[O-])c2)cc1 ZINC000032961689 556578654 /nfs/dbraw/zinc/57/86/54/556578654.db2.gz YLXFPXXCNFLDFW-UHFFFAOYSA-N -2 3 470.595 3.519 50 30 JHEAHL CN1C(=O)/C(=C/c2ccc([O-])c(I)c2)SC1=Nc1ccc(C(=O)[O-])cc1 ZINC000252628642 570088964 /nfs/dbraw/zinc/08/89/64/570088964.db2.gz SUXXDTXZQVOFEY-YMMLTTEXSA-N -2 3 480.283 3.929 50 30 JHEAHL COc1cc([C@@H]2c3c(=O)[n-][nH]c3NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc([N+](=O)[O-])c1[O-] ZINC000018197067 556303847 /nfs/dbraw/zinc/30/38/47/556303847.db2.gz WYYNEAPGGFOEFR-FVMDXXJSSA-N -2 3 454.464 3.757 50 30 JHEAHL [O-]c1c(Br)cc(CN=Nc2nncc(-c3ccccc3)n2)c([O-])c1Br ZINC000015015380 526321818 /nfs/dbraw/zinc/32/18/18/526321818.db2.gz NRMBDIGQNWHDGQ-GXHLCREISA-N -2 3 465.105 3.921 50 30 JHEAHL COc1c2occc2c(OC)c(/C(C[C@@H]2c3c(cc4c(c3OC)OCO4)CCN2C)=N\[O-])c1[O-] ZINC000020111738 555649033 /nfs/dbraw/zinc/64/90/33/555649033.db2.gz FVGCOMCGDAVTNK-MLGZCZAZSA-N -2 3 470.478 3.691 50 30 biogenic JHEAHL COc1cc([N-]S(=O)(=O)c2ccc(/N=C/c3cc(Br)ccc3[O-])cc2)nc(OC)n1 ZINC000100005010 569751188 /nfs/dbraw/zinc/75/11/88/569751188.db2.gz PSOAMHBLZMLEFZ-SRZZPIQSSA-N -2 3 493.339 3.513 50 30 JHEAHL [O-]c1c(Br)cc(CN=Nc2nncc(-c3ccccc3)n2)c([O-])c1Br ZINC000252622269 570087561 /nfs/dbraw/zinc/08/75/61/570087561.db2.gz NRMBDIGQNWHDGQ-UHFFFAOYSA-N -2 3 465.105 3.921 50 30 JHEAHL COc1cc([N-]S(=O)(=O)c2ccc(/N=C/c3c([O-])ccc4ccccc43)cc2)nc(OC)n1 ZINC000000934371 553872936 /nfs/dbraw/zinc/87/29/36/553872936.db2.gz KCVCAPULIHSKGP-ZVHZXABRSA-N -2 3 464.503 3.904 50 30 JHEAHL CC(=O)C1=C([O-])C(=O)N(c2ccc(S(=O)(=O)[N-]c3nccs3)cc2)[C@H]1c1ccc(F)cc1 ZINC000018117672 556290089 /nfs/dbraw/zinc/29/00/89/556290089.db2.gz CQGIBKWKFYKSHS-SFHVURJKSA-N -2 3 473.507 3.572 50 30 JHEAHL CC([O-])=C1C(=O)C(=O)N(c2ccc(S(=O)(=O)[N-]c3nccs3)cc2)[C@H]1c1ccc(F)cc1 ZINC000018117672 556290092 /nfs/dbraw/zinc/29/00/92/556290092.db2.gz CQGIBKWKFYKSHS-SFHVURJKSA-N -2 3 473.507 3.572 50 30 JHEAHL COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH][n-]c(=O)c2[C@H]3c2ccc(OCC(=O)[O-])cc2)cc1OC ZINC000102051044 569809234 /nfs/dbraw/zinc/80/92/34/569809234.db2.gz AGLNUSGHYFNIMW-NYHFZMIOSA-N -2 3 491.500 3.554 50 30 JHEAHL COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[n-][nH]c(=O)c2[C@H]3c2ccc(OCC(=O)[O-])cc2)cc1OC ZINC000102051044 569809236 /nfs/dbraw/zinc/80/92/36/569809236.db2.gz AGLNUSGHYFNIMW-NYHFZMIOSA-N -2 3 491.500 3.554 50 30 JHEAHL CC1(C)CC(=O)C2=C(C1)Nc1[n-]n(-c3ccccc3)c(=O)c1[C@H]2c1ccc(OCC(=O)[O-])cc1 ZINC000018195175 556302312 /nfs/dbraw/zinc/30/23/12/556302312.db2.gz ZNVIIQCJQZGLJJ-NRFANRHFSA-N -2 3 459.502 3.830 50 30 JHEAHL CN1C(=O)/C(=C/c2ccc([O-])c(I)c2)S/C1=N/c1cccc(C(=O)[O-])c1 ZINC000100938831 569776822 /nfs/dbraw/zinc/77/68/22/569776822.db2.gz VLRFRZGXEUKOJG-NPQTWSAXSA-N -2 3 480.283 3.929 50 30 JHEAHL [O-]c1c(Br)cc(C=NNc2nnc3c4ccccc4[nH]c3n2)c([O-])c1Br ZINC000008386447 554569413 /nfs/dbraw/zinc/56/94/13/554569413.db2.gz UEDNLLARPNYCCM-KPSZGOFPSA-N -2 3 478.104 3.888 50 30 JHEAHL COc1cccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2ccc(OCC(=O)[O-])cc2)c1 ZINC000008846438 554744833 /nfs/dbraw/zinc/74/48/33/554744833.db2.gz OJYCSCLTXQDJJL-HSZRJFAPSA-N -2 3 459.454 3.942 50 30 JHEAHL COc1cccc([C@@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2ccc(OCC(=O)[O-])cc2)c1 ZINC000008846438 554744836 /nfs/dbraw/zinc/74/48/36/554744836.db2.gz OJYCSCLTXQDJJL-HSZRJFAPSA-N -2 3 459.454 3.942 50 30 JHEAHL COc1ccc(-c2n[n-]c(=S)n2N=Cc2cc(Br)c([O-])c(OC)c2)cc1OC ZINC000013597486 555529525 /nfs/dbraw/zinc/52/95/25/555529525.db2.gz ANUCOFIKHIZQCQ-AWQFTUOYSA-N -2 3 465.329 3.984 50 30 JHEAHL CC[C@H](Sc1nc([O-])c(-c2ccccc2)c(=O)[n-]1)C(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000003666229 194356920 /nfs/dbraw/zinc/35/69/20/194356920.db2.gz RYSMHDGOTOVGIN-INIZCTEOSA-N -2 3 466.588 3.745 50 30 JHEAHL O=C([O-])c1cc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccc([N+](=O)[O-])cc2)ccc1O ZINC000008763910 554664466 /nfs/dbraw/zinc/66/44/66/554664466.db2.gz SHWIONPIUOUFNT-HXUWFJFHSA-N -2 3 460.398 3.782 50 30 JHEAHL CC1=NN(c2ccc(C(=O)[O-])cc2)C(=O)C1=Cc1c(C)c(C#N)c2nc3ccccc3n2c1[O-] ZINC000015658643 555922493 /nfs/dbraw/zinc/92/24/93/555922493.db2.gz PJQQRNGGHIVKKV-WOJGMQOQSA-N -2 3 451.442 3.878 50 30 JHEAHL CC[C@@H](Sc1nc([O-])c(-c2ccccc2)c(=O)[n-]1)C(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000003666230 194356928 /nfs/dbraw/zinc/35/69/28/194356928.db2.gz RYSMHDGOTOVGIN-MRXNPFEDSA-N -2 3 466.588 3.745 50 30 JHEAHL O=C([O-])COc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000008846455 554744872 /nfs/dbraw/zinc/74/48/72/554744872.db2.gz APXCVKRTGDEGAU-QFIPXVFZSA-N -2 3 474.425 3.841 50 30 JHEAHL N#CCCN1CCN(c2ccc([N-]S(=O)(=O)c3ccc(Cl)c(Cl)c3)cc2C(=O)[O-])CC1 ZINC000032961693 556578632 /nfs/dbraw/zinc/57/86/32/556578632.db2.gz VTRAEXFDNMYUQA-UHFFFAOYSA-N -2 3 483.377 3.528 50 30 JHEAHL O=C([O-])c1cc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)ccc1O ZINC000008763911 554664436 /nfs/dbraw/zinc/66/44/36/554664436.db2.gz SHWIONPIUOUFNT-FQEVSTJZSA-N -2 3 460.398 3.782 50 30 in-vitro JHEAHL Cn1c2ccccc2c2nnc(N=NCc3cc(Br)c([O-])c(Br)c3[O-])nc21 ZINC000252598697 570084793 /nfs/dbraw/zinc/08/47/93/570084793.db2.gz DCCXVABHBQREJG-UHFFFAOYSA-N -2 3 492.131 3.899 50 30 JHEAHL COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2[nH][n-]c(=O)c2[C@H]3c2cc([N+](=O)[O-])ccc2[O-])cc1OC ZINC000018197766 556304432 /nfs/dbraw/zinc/30/44/32/556304432.db2.gz CYEZOTROERQJOQ-ODXCJYRJSA-N -2 3 478.461 3.705 50 30 JHEAHL CC(=O)C1=C([O-])C(=O)N(c2ccc(S(=O)(=O)[N-]c3nccs3)cc2)[C@@H]1c1ccc(F)cc1 ZINC000006079557 554503489 /nfs/dbraw/zinc/50/34/89/554503489.db2.gz CQGIBKWKFYKSHS-GOSISDBHSA-N -2 3 473.507 3.572 50 30 JHEAHL CC([O-])=C1C(=O)C(=O)N(c2ccc(S(=O)(=O)[N-]c3nccs3)cc2)[C@@H]1c1ccc(F)cc1 ZINC000006079557 554503493 /nfs/dbraw/zinc/50/34/93/554503493.db2.gz CQGIBKWKFYKSHS-GOSISDBHSA-N -2 3 473.507 3.572 50 30 JHEAHL COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(OCC(=O)[O-])cc3)[C@@H]2c2cccc(OC)c2)cc1 ZINC000008846467 554745197 /nfs/dbraw/zinc/74/51/97/554745197.db2.gz JTTURMVEKAPEOT-XMMPIXPASA-N -2 3 489.480 3.950 50 30 JHEAHL COc1ccc(C(=O)C2=C([O-])C(=O)N(c3ccc(OCC(=O)[O-])cc3)[C@@H]2c2cccc(OC)c2)cc1 ZINC000008846467 554745198 /nfs/dbraw/zinc/74/51/98/554745198.db2.gz JTTURMVEKAPEOT-XMMPIXPASA-N -2 3 489.480 3.950 50 30 JHEAHL COc1c2occc2c(OC)c(/C(C[C@H]2c3c(cc4c(c3OC)OCO4)CCN2C)=N\[O-])c1[O-] ZINC000020111736 555649067 /nfs/dbraw/zinc/64/90/67/555649067.db2.gz FVGCOMCGDAVTNK-XFRWHIHTSA-N -2 3 470.478 3.691 50 30 biogenic JHEAHL COc1cc([C@H]2c3c([n-]n(-c4ccccc4)c3=O)NC3=C2C(=O)CC(C)(C)C3)cc([N+](=O)[O-])c1[O-] ZINC000018195881 556302849 /nfs/dbraw/zinc/30/28/49/556302849.db2.gz JPEAZKBDVMNROQ-LJQANCHMSA-N -2 3 476.489 3.989 50 30 JHEAHL COc1cc(C=Nn2c(=S)[n-]nc2-c2cc(OC)c(OC)c(OC)c2)cc(Br)c1[O-] ZINC000009012989 522001337 /nfs/dbraw/zinc/00/13/37/522001337.db2.gz GTKWJKZKCUKXOV-ZVBGSRNCSA-N -2 3 495.355 3.992 50 30 JHEAHL CC1(C)SC(=S)N(/N=C/c2ccccc2[O-])[C@H]1N([O-])C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000008817785 554700881 /nfs/dbraw/zinc/70/08/81/554700881.db2.gz ZTECHZGWLSWHCQ-YODDIOPGSA-N -2 3 461.525 3.996 50 30 JHEAHL CC1(C)SC(=S)N(/N=C/c2ccccc2[O-])[C@@H]1N([O-])C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000008818203 554701750 /nfs/dbraw/zinc/70/17/50/554701750.db2.gz ZTECHZGWLSWHCQ-MBTVCVBTSA-N -2 3 461.525 3.996 50 30 JHEAHL COC(=O)c1ccc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2ccc(OCC(=O)[O-])cc2)cc1 ZINC000008846437 554744973 /nfs/dbraw/zinc/74/49/73/554744973.db2.gz SDVRKYIBGRDMJK-QHCPKHFHSA-N -2 3 487.464 3.720 50 30 JHEAHL COCCCNC(=O)c1c[n-]c2ccc(S(=O)(=O)[N-]c3cccc(Cl)c3C)cc2c1=O ZINC000020211934 555704954 /nfs/dbraw/zinc/70/49/54/555704954.db2.gz PCDFGQLUAZPGQH-UHFFFAOYSA-N -2 3 463.943 3.632 50 30 JHEAHL COCCCNC(=O)c1cnc2ccc(S(=O)(=O)[N-]c3cccc(Cl)c3C)cc2c1[O-] ZINC000020211934 555704956 /nfs/dbraw/zinc/70/49/56/555704956.db2.gz PCDFGQLUAZPGQH-UHFFFAOYSA-N -2 3 463.943 3.632 50 30 JHEAHL COC(=O)c1ccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2ccc(OCC(=O)[O-])cc2)cc1 ZINC000008846436 554744990 /nfs/dbraw/zinc/74/49/90/554744990.db2.gz SDVRKYIBGRDMJK-HSZRJFAPSA-N -2 3 487.464 3.720 50 30 JHEAHL Cn1c2ccccc2c2nnc(N=NCc3cc(Br)c([O-])c(Br)c3[O-])nc21 ZINC000008384775 554567830 /nfs/dbraw/zinc/56/78/30/554567830.db2.gz DCCXVABHBQREJG-IFRROFPPSA-N -2 3 492.131 3.899 50 30 JHEAHL COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH][n-]c(=O)c2[C@@H]3c2cc([N+](=O)[O-])ccc2[O-])cc1OC ZINC000018197761 556304367 /nfs/dbraw/zinc/30/43/67/556304367.db2.gz CYEZOTROERQJOQ-FKIZINRSSA-N -2 3 478.461 3.705 50 30 JHEAHL [O-]c1c(Br)cc(C=NNc2nnc3c4ccccc4[nH]c3n2)c([O-])c1Br ZINC000252629344 570089033 /nfs/dbraw/zinc/08/90/33/570089033.db2.gz UEDNLLARPNYCCM-UHFFFAOYSA-N -2 3 478.104 3.888 50 30 JHEAHL CN(CCN(C)/N=C/c1cc(Br)ccc1[O-])/N=C/c1cc(Br)ccc1[O-] ZINC000002902847 554410299 /nfs/dbraw/zinc/41/02/99/554410299.db2.gz BAWJTAURHBVCGI-XHQRYOPUSA-N -2 3 484.192 3.854 50 30 JHEAHL COc1cccc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2ccc(OCC(=O)[O-])cc2)c1 ZINC000008846439 554744842 /nfs/dbraw/zinc/74/48/42/554744842.db2.gz OJYCSCLTXQDJJL-QHCPKHFHSA-N -2 3 459.454 3.942 50 30 JHEAHL COc1cccc([C@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2ccc(OCC(=O)[O-])cc2)c1 ZINC000008846439 554744845 /nfs/dbraw/zinc/74/48/45/554744845.db2.gz OJYCSCLTXQDJJL-QHCPKHFHSA-N -2 3 459.454 3.942 50 30 JHEAHL COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(OCC(=O)[O-])cc3)[C@H]2c2cccc(OC)c2)cc1 ZINC000008846468 554745090 /nfs/dbraw/zinc/74/50/90/554745090.db2.gz JTTURMVEKAPEOT-DEOSSOPVSA-N -2 3 489.480 3.950 50 30 JHEAHL COc1ccc(C(=O)C2=C([O-])C(=O)N(c3ccc(OCC(=O)[O-])cc3)[C@H]2c2cccc(OC)c2)cc1 ZINC000008846468 554745091 /nfs/dbraw/zinc/74/50/91/554745091.db2.gz JTTURMVEKAPEOT-DEOSSOPVSA-N -2 3 489.480 3.950 50 30 JHEAHL COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH][n-]c(=O)c2[C@H]3c2cc([N+](=O)[O-])ccc2[O-])cc1OC ZINC000018197765 556304481 /nfs/dbraw/zinc/30/44/81/556304481.db2.gz CYEZOTROERQJOQ-YUNKPMOVSA-N -2 3 478.461 3.705 50 30 JHEAHL COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2[nH][n-]c(=O)c2[C@@H]3c2cc([N+](=O)[O-])ccc2[O-])cc1OC ZINC000018197763 556304496 /nfs/dbraw/zinc/30/44/96/556304496.db2.gz CYEZOTROERQJOQ-MPBGBICISA-N -2 3 478.461 3.705 50 30 JHEAHL CC1(C)CC(=O)C2=C(C1)Nc1[n-]n(-c3ccccc3)c(=O)c1[C@@H]2c1ccc(OCC(=O)[O-])cc1 ZINC000018195173 556302379 /nfs/dbraw/zinc/30/23/79/556302379.db2.gz ZNVIIQCJQZGLJJ-OAQYLSRUSA-N -2 3 459.502 3.830 50 30 JHEAHL CN1C(=O)/C(=C/c2ccc([O-])c(I)c2)S/C1=N/c1ccc(C(=O)[O-])cc1 ZINC000100214946 569755636 /nfs/dbraw/zinc/75/56/36/569755636.db2.gz SUXXDTXZQVOFEY-LBVWADOBSA-N -2 3 480.283 3.929 50 30 JHEAHL