smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(N2CC[NH+]([C@H](CC(C)C)c3nnnn3C(C)(C)C)CC2)cc1 ZINC000057669782 570367207 /nfs/dbraw/zinc/36/72/07/570367207.db2.gz MPRLUGVIOOIYFZ-LJQANCHMSA-N 1 2 386.544 3.346 40 10 GGCBLO CCC(C)(C)n1nnnc1[C@@H](C(C)C)[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000057669918 570367446 /nfs/dbraw/zinc/36/74/46/570367446.db2.gz UBZNMDAQNCJRSK-LJQANCHMSA-N 1 2 386.544 3.346 40 10 GGCBLO COc1ccc(N2CC[NH+]([C@@H](C)C(=O)Nc3ccc4c(c3)CCC4)CC2)cc1 ZINC000052636417 570687925 /nfs/dbraw/zinc/68/79/25/570687925.db2.gz GBWSXVLFJRFMMX-KRWDZBQOSA-N 1 2 379.504 3.333 40 10 GGCBLO COC(=O)C=C1[NH2+]N(c2ccccc2)C([O-])=C1C(C)=[NH+]CCc1ccccc1 ZINC000017077192 570916281 /nfs/dbraw/zinc/91/62/81/570916281.db2.gz PARIEYGCIJHOFJ-PGMHBOJBSA-N 1 2 377.444 3.059 40 10 GGCBLO C[C@@H](NC(=O)c1cc2c(nc1N)CC[N@H+](C)C2)c1ccc(N2CCCCC2)cc1 ZINC000019700651 571031303 /nfs/dbraw/zinc/03/13/03/571031303.db2.gz ADSLVLABDNBTBL-MRXNPFEDSA-N 1 2 393.535 3.133 40 10 GGCBLO C[C@@H](NC(=O)c1cc2c(nc1N)CC[N@@H+](C)C2)c1ccc(N2CCCCC2)cc1 ZINC000019700651 571031306 /nfs/dbraw/zinc/03/13/06/571031306.db2.gz ADSLVLABDNBTBL-MRXNPFEDSA-N 1 2 393.535 3.133 40 10 GGCBLO O=C(NCc1ccc(N2CCCCC2)cc1)c1cccc(C[NH+]2CCOCC2)c1 ZINC000020106594 207178007 /nfs/dbraw/zinc/17/80/07/207178007.db2.gz UBFMIHLKXJPNNX-UHFFFAOYSA-N 1 2 393.531 3.439 40 10 GGCBLO Cc1ccc([NH+]2CCC(C(=O)NCc3ccc(N4CCOCC4)cc3)CC2)cc1 ZINC000219861816 136204421 /nfs/dbraw/zinc/20/44/21/136204421.db2.gz ZXXVZEOGAASGOG-UHFFFAOYSA-N 1 2 393.531 3.364 40 10 GGCBLO O=C1/C(=C/c2ccc3ncccc3c2)SC(=S)N1CCC[NH+]1CCOCC1 ZINC000102730633 570291681 /nfs/dbraw/zinc/29/16/81/570291681.db2.gz NBGPPSDEZUVUMA-JXAWBTAJSA-N 1 2 399.541 3.158 40 10 GGCBLO CC[C@@H](c1nnnn1Cc1ccccc1)[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000057670585 570368200 /nfs/dbraw/zinc/36/82/00/570368200.db2.gz OITPKKAIKLDVDG-NRFANRHFSA-N 1 2 392.507 3.003 40 10 GGCBLO COc1ccc(N2CC[NH+]([C@@H](c3nnnn3C(C)C)c3ccccc3)CC2)cc1 ZINC000035289881 570455655 /nfs/dbraw/zinc/45/56/55/570455655.db2.gz WQZILHHWIRUVGI-OAQYLSRUSA-N 1 2 392.507 3.174 40 10 GGCBLO O=C(Nc1nc2ccccc2n1CC[NH+]1CCOCC1)Nc1cccc(F)c1 ZINC000028221462 1400141103 /nfs/dbraw/zinc/14/11/03/1400141103.db2.gz WONXCIRHBYBMSE-UHFFFAOYSA-N 1 2 383.427 3.152 40 10 GGCBLO CC(C)c1ccc(N2C(=O)NC(=O)C(=CNCC[NH+]3CCCCC3)C2=O)cc1 ZINC000102598531 1410668621 /nfs/dbraw/zinc/66/86/21/1410668621.db2.gz XMPLKDWSGKUJPH-JXAWBTAJSA-N 1 2 384.480 3.193 40 10 GGCBLO O=C1/C(=C/c2ccc(Cl)cc2)SC(=S)N1CCC[NH+]1CCOCC1 ZINC000014201520 210110409 /nfs/dbraw/zinc/11/04/09/210110409.db2.gz NPFPDDWKYGNTAV-QINSGFPZSA-N 1 2 382.938 3.264 40 10 GGCBLO CCOC(=O)N1CC[NH+]([C@@H](c2cccnc2)c2ccc3cccnc3c2O)CC1 ZINC000019681931 210281663 /nfs/dbraw/zinc/28/16/63/210281663.db2.gz GGKDGGOBULIRBB-FQEVSTJZSA-N 1 2 392.459 3.199 40 10 GGCBLO O=C([O-])C[C@@H]1CC[N@@H+](Cc2ccccc2O)C[C@@H]1Cc1[nH]c2ccccc2[nH+]1 ZINC000514289503 560032297 /nfs/dbraw/zinc/03/22/97/560032297.db2.gz MTAHIUUTXKNSNS-RDJZCZTQSA-N 1 2 379.460 3.424 40 10 biogenic,in-vitro GGCBLO O=C([O-])C[C@@H]1CC[N@H+](Cc2ccccc2O)C[C@@H]1Cc1[nH]c2ccccc2[nH+]1 ZINC000514289503 560032298 /nfs/dbraw/zinc/03/22/98/560032298.db2.gz MTAHIUUTXKNSNS-RDJZCZTQSA-N 1 2 379.460 3.424 40 10 biogenic,in-vitro GGCBLO CC[C@H](c1nnnn1C1CCCCC1)[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000057669472 570702821 /nfs/dbraw/zinc/70/28/21/570702821.db2.gz BOQCXHVGULPCPC-HXUWFJFHSA-N 1 2 384.528 3.460 40 10 GGCBLO CC[C@@H](c1nnnn1C1CCCCC1)[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000057669469 570702892 /nfs/dbraw/zinc/70/28/92/570702892.db2.gz BOQCXHVGULPCPC-FQEVSTJZSA-N 1 2 384.528 3.460 40 10 GGCBLO COC(=O)C=C1[NH2+]N(c2ccc(F)cc2)C([O-])=C1C(C)=[NH+]Cc1ccc(F)cc1 ZINC000017081665 570915882 /nfs/dbraw/zinc/91/58/82/570915882.db2.gz KRRNWSPYEVVHJC-MOSHPQCFSA-N 1 2 399.397 3.294 40 10 GGCBLO COc1ccccc1/C=C1\SC(N2CC[NH+](Cc3ccccc3)CC2)=NC1=O ZINC000013547690 221271401 /nfs/dbraw/zinc/27/14/01/221271401.db2.gz OZXQOWHOABZEPV-HKWRFOASSA-N 1 2 393.512 3.483 40 10 GGCBLO O=C1/C(=C/c2ccc3ccccc3n2)SC(=S)N1CCC[NH+]1CCOCC1 ZINC000102733480 570291830 /nfs/dbraw/zinc/29/18/30/570291830.db2.gz GVBGJYZTEJMHIP-JXAWBTAJSA-N 1 2 399.541 3.158 40 10 GGCBLO CC[C@H](c1nnnn1Cc1ccccc1)[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000057670589 570368206 /nfs/dbraw/zinc/36/82/06/570368206.db2.gz OITPKKAIKLDVDG-OAQYLSRUSA-N 1 2 392.507 3.003 40 10 GGCBLO COC(=O)C=C1[NH2+]N(c2ccc(F)cc2)C([O-])=C1C(C)=[NH+]CCc1ccccc1 ZINC000017080802 570918953 /nfs/dbraw/zinc/91/89/53/570918953.db2.gz YMPNZPHWTZXBRR-QNGOZBTKSA-N 1 2 395.434 3.198 40 10 GGCBLO Cc1ccc(NC(=O)Nc2nc3ccccc3n2CC[NH+]2CCOCC2)cc1 ZINC000028227814 206035902 /nfs/dbraw/zinc/03/59/02/206035902.db2.gz URVPHKPRPMTLEX-UHFFFAOYSA-N 1 2 379.464 3.321 40 10 GGCBLO O=C1N=C(N2CC[NH+](Cc3ccccc3)CC2)S/C1=C\c1cccc(O)c1 ZINC000019841889 570225145 /nfs/dbraw/zinc/22/51/45/570225145.db2.gz GOMJVUOOUNURJJ-RGEXLXHISA-N 1 2 379.485 3.180 40 10 GGCBLO COc1ccc(N2CC[NH+]([C@@H](c3nnnn3C3CCCC3)C(C)C)CC2)cc1 ZINC000057669612 570367162 /nfs/dbraw/zinc/36/71/62/570367162.db2.gz KTUZEYVVCYLITL-HXUWFJFHSA-N 1 2 384.528 3.316 40 10 GGCBLO CCC[C@@H](c1nnnn1C(C)(C)CC)[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000057669875 570367618 /nfs/dbraw/zinc/36/76/18/570367618.db2.gz LCNZBVAZKFYHSX-IBGZPJMESA-N 1 2 386.544 3.490 40 10 GGCBLO CCOC(=O)N1CC[NH+]([C@H](c2ccccn2)c2ccc3cccnc3c2O)CC1 ZINC000020192760 570514490 /nfs/dbraw/zinc/51/44/90/570514490.db2.gz NPJIYPKQNUZASJ-FQEVSTJZSA-N 1 2 392.459 3.199 40 10 GGCBLO CC[NH+](CC)c1ccc(OC)c(/C=c2\sc3nc4ccccc4n3c2=O)c1 ZINC000012411674 570666938 /nfs/dbraw/zinc/66/69/38/570666938.db2.gz WANDOPWOLNWMBM-UYRXBGFRSA-N 1 2 379.485 3.312 40 10 GGCBLO OCCN1CC[NH+]([C@H](c2ccc(Cl)cc2)c2ccc3cccnc3c2O)CC1 ZINC000019680936 1399333819 /nfs/dbraw/zinc/33/38/19/1399333819.db2.gz QTFOYBLNHQVZBF-OAQYLSRUSA-N 1 2 397.906 3.293 40 10 GGCBLO OCC[NH+]1CCN([C@H](c2ccc(Cl)cc2)c2ccc3cccnc3c2O)CC1 ZINC000019680936 1399333823 /nfs/dbraw/zinc/33/38/23/1399333823.db2.gz QTFOYBLNHQVZBF-OAQYLSRUSA-N 1 2 397.906 3.293 40 10 GGCBLO COc1ccc(N2CC[NH+]([C@@H](C)C(=O)NC34CC5CC(CC(C5)C3)C4)CC2)cc1 ZINC000057363715 1407596165 /nfs/dbraw/zinc/59/61/65/1407596165.db2.gz YXIHFZNSUALXFQ-QZGUCNERSA-N 1 2 397.563 3.291 40 10 GGCBLO CC[NH+](CC)CCCNC=C1C(=O)NC(=O)N(c2cccc3ccccc32)C1=O ZINC000103096918 1410827938 /nfs/dbraw/zinc/82/79/38/1410827938.db2.gz JAYNWQIEUMBXSK-SDXDJHTJSA-N 1 2 394.475 3.468 40 10 GGCBLO C[C@H](NC(=O)c1cc2c(nc1N)CC[N@H+](C)C2)c1ccc(N2CCCCC2)cc1 ZINC000019700652 207150682 /nfs/dbraw/zinc/15/06/82/207150682.db2.gz ADSLVLABDNBTBL-INIZCTEOSA-N 1 2 393.535 3.133 40 10 GGCBLO C[C@H](NC(=O)c1cc2c(nc1N)CC[N@@H+](C)C2)c1ccc(N2CCCCC2)cc1 ZINC000019700652 207150686 /nfs/dbraw/zinc/15/06/86/207150686.db2.gz ADSLVLABDNBTBL-INIZCTEOSA-N 1 2 393.535 3.133 40 10 GGCBLO COc1ccc(N2CC[NH+]([C@H](c3nnnn3C3CCCC3)C(C)C)CC2)cc1 ZINC000057669609 570367220 /nfs/dbraw/zinc/36/72/20/570367220.db2.gz KTUZEYVVCYLITL-FQEVSTJZSA-N 1 2 384.528 3.316 40 10 GGCBLO CCC(C)(C)n1nnnc1[C@H](C(C)C)[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000057669921 570367523 /nfs/dbraw/zinc/36/75/23/570367523.db2.gz UBZNMDAQNCJRSK-IBGZPJMESA-N 1 2 386.544 3.346 40 10 GGCBLO COC(=O)C=C1[NH2+]N(c2ccccc2)C([O-])=C1C(C)=[NH+]Cc1ccc(F)cc1 ZINC000017077922 570917361 /nfs/dbraw/zinc/91/73/61/570917361.db2.gz NIBKAUOXLOKCEM-ZHZULCJRSA-N 1 2 381.407 3.155 40 10 GGCBLO COc1cc(OC)cc(C(=O)c2coc3ccc(O)c(C[NH+]4CCOCC4)c23)c1 ZINC000019881300 570931277 /nfs/dbraw/zinc/93/12/77/570931277.db2.gz KKWUFISQHWZKIE-UHFFFAOYSA-N 1 2 397.427 3.219 40 10 GGCBLO CC[NH+](CC)c1ccc(-n2c(C)cc(/C=C3/C(=O)NC(=O)N(C)C3=O)c2C)cc1 ZINC000409003197 528292146 /nfs/dbraw/zinc/29/21/46/528292146.db2.gz YMTQMKPZLJJNEK-UYRXBGFRSA-N 1 2 394.475 3.032 40 10 GGCBLO CN(C)c1ccc(C[N@@H+]2C[C@H](O)C[C@H]2c2nc(Cc3ccccc3)no2)cc1 ZINC000015674618 560231068 /nfs/dbraw/zinc/23/10/68/560231068.db2.gz NKQDAFLIQLZIDW-UXHICEINSA-N 1 2 378.476 3.034 40 10 biogenic,in-vitro GGCBLO CN(C)c1ccc(C[N@H+]2C[C@H](O)C[C@H]2c2nc(Cc3ccccc3)no2)cc1 ZINC000015674618 560231070 /nfs/dbraw/zinc/23/10/70/560231070.db2.gz NKQDAFLIQLZIDW-UXHICEINSA-N 1 2 378.476 3.034 40 10 biogenic,in-vitro GGCBLO COc1ccc(N2CC[NH+]([C@@H](CC(C)C)c3nnnn3C(C)(C)C)CC2)cc1 ZINC000057669780 570367178 /nfs/dbraw/zinc/36/71/78/570367178.db2.gz MPRLUGVIOOIYFZ-IBGZPJMESA-N 1 2 386.544 3.346 40 10 GGCBLO CCC[C@H](c1nnnn1C(C)(C)CC)[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000057669878 570367580 /nfs/dbraw/zinc/36/75/80/570367580.db2.gz LCNZBVAZKFYHSX-LJQANCHMSA-N 1 2 386.544 3.490 40 10 GGCBLO COc1ccc(N2CC[NH+]([C@H](c3nnnn3C(C)C)c3ccccc3)CC2)cc1 ZINC000035289883 570455335 /nfs/dbraw/zinc/45/53/35/570455335.db2.gz WQZILHHWIRUVGI-NRFANRHFSA-N 1 2 392.507 3.174 40 10 GGCBLO COc1ccc(N2CC[NH+]([C@H](C)C(=O)Nc3ccc4c(c3)CCC4)CC2)cc1 ZINC000052636418 570688071 /nfs/dbraw/zinc/68/80/71/570688071.db2.gz GBWSXVLFJRFMMX-QGZVFWFLSA-N 1 2 379.504 3.333 40 10 GGCBLO COc1ccc(N2N=C(C)C(=C(C)NCCSCc3[nH]c[nH+]c3C)C2=O)cc1 ZINC000017081753 570915831 /nfs/dbraw/zinc/91/58/31/570915831.db2.gz XREPQASSAJXYAT-RGEXLXHISA-N 1 2 399.520 3.246 40 10 GGCBLO COC(=O)C=C1[NH2+]N(c2ccc(F)cc2)C([O-])=C1C(C)=[NH+]Cc1ccccc1 ZINC000017077920 570917264 /nfs/dbraw/zinc/91/72/64/570917264.db2.gz CTZZJNZISXAWDL-ZHZULCJRSA-N 1 2 381.407 3.155 40 10 GGCBLO OCCN1CC[NH+]([C@@H](c2ccc(Cl)cc2)c2ccc3cccnc3c2O)CC1 ZINC000019680933 1399333894 /nfs/dbraw/zinc/33/38/94/1399333894.db2.gz QTFOYBLNHQVZBF-NRFANRHFSA-N 1 2 397.906 3.293 40 10 GGCBLO OCC[NH+]1CCN([C@@H](c2ccc(Cl)cc2)c2ccc3cccnc3c2O)CC1 ZINC000019680933 1399333899 /nfs/dbraw/zinc/33/38/99/1399333899.db2.gz QTFOYBLNHQVZBF-NRFANRHFSA-N 1 2 397.906 3.293 40 10 GGCBLO COc1ccc(N2CC[NH+]([C@H](C)C(=O)NC34CC5CC(CC(C5)C3)C4)CC2)cc1 ZINC000057363716 1407596097 /nfs/dbraw/zinc/59/60/97/1407596097.db2.gz YXIHFZNSUALXFQ-OQOKOFKUSA-N 1 2 397.563 3.291 40 10 GGCBLO O=C1/C(=C\c2ccc(Cl)cc2)SC(=S)N1CCC[NH+]1CCOCC1 ZINC000031768819 212159668 /nfs/dbraw/zinc/15/96/68/212159668.db2.gz NPFPDDWKYGNTAV-NTCAYCPXSA-N 1 2 382.938 3.264 40 10 GGCBLO CCOC(=O)N1CC[NH+]([C@@H](c2ccccn2)c2ccc3cccnc3c2O)CC1 ZINC000020192758 570514709 /nfs/dbraw/zinc/51/47/09/570514709.db2.gz NPJIYPKQNUZASJ-HXUWFJFHSA-N 1 2 392.459 3.199 40 10 GGCBLO O=C(NCc1ccc(N2CCCC2)cc1)c1cccc(C[NH+]2CCOCC2)c1 ZINC000044846431 570635133 /nfs/dbraw/zinc/63/51/33/570635133.db2.gz BDALZLUUZOCNIO-UHFFFAOYSA-N 1 2 379.504 3.049 40 10 GGCBLO COC(=O)C=C1[NH2+]N(c2ccccc2)C([O-])=C1C(C)=[NH+]CCc1ccc(F)cc1 ZINC000017080800 570919003 /nfs/dbraw/zinc/91/90/03/570919003.db2.gz GOTNWJFXXZSNJR-QNGOZBTKSA-N 1 2 395.434 3.198 40 10 GGCBLO