smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc2cc[nH+]c(N3CCC4(C[C@@H]([N@H+](C)Cc5ccccc5)CO4)CC3)c2cc1F ZINC001164836943 720726256 /nfs/dbraw/zinc/72/62/56/720726256.db2.gz BZXFPRQBEFETHC-OAQYLSRUSA-N 2 2 435.543 4.642 20 0 IJADLP COc1cc2cc[nH+]c(N3CCC4(C[C@@H]([N@@H+](C)Cc5ccccc5)CO4)CC3)c2cc1F ZINC001164836943 720726262 /nfs/dbraw/zinc/72/62/62/720726262.db2.gz BZXFPRQBEFETHC-OAQYLSRUSA-N 2 2 435.543 4.642 20 0 IJADLP CC(C)(C)c1ccc(N2CC[C@]3(C2)C[N@H+](CC2CC2)C[C@@H]3COCc2cccnc2)[nH+]c1 ZINC001164753241 720938852 /nfs/dbraw/zinc/93/88/52/720938852.db2.gz REDWDXQKCTYAOD-SHQCIBLASA-N 2 2 434.628 4.529 20 0 IJADLP CC(C)(C)c1ccc(N2CC[C@]3(C2)C[N@@H+](CC2CC2)C[C@@H]3COCc2cccnc2)[nH+]c1 ZINC001164753241 720938859 /nfs/dbraw/zinc/93/88/59/720938859.db2.gz REDWDXQKCTYAOD-SHQCIBLASA-N 2 2 434.628 4.529 20 0 IJADLP Cc1nc(C[N@@H+]2CCCC23CCN(c2[nH+]cnc4c2ccn4C2CCCC2)CC3)cs1 ZINC001164692612 719809608 /nfs/dbraw/zinc/80/96/08/719809608.db2.gz LHPDZKVEJSAVBX-UHFFFAOYSA-N 2 2 436.629 4.946 20 0 IJADLP Cc1nc(C[N@H+]2CCCC23CCN(c2[nH+]cnc4c2ccn4C2CCCC2)CC3)cs1 ZINC001164692612 719809609 /nfs/dbraw/zinc/80/96/09/719809609.db2.gz LHPDZKVEJSAVBX-UHFFFAOYSA-N 2 2 436.629 4.946 20 0 IJADLP Cc1nc(N2CCC3(CC2)C[N@H+](Cc2cccs2)CCO3)cc(C2CCCCC2)[nH+]1 ZINC001164699078 719896926 /nfs/dbraw/zinc/89/69/26/719896926.db2.gz WXHNDFDZSQAIRP-UHFFFAOYSA-N 2 2 426.630 4.766 20 0 IJADLP Cc1nc(N2CCC3(CC2)C[N@@H+](Cc2cccs2)CCO3)cc(C2CCCCC2)[nH+]1 ZINC001164699078 719896931 /nfs/dbraw/zinc/89/69/31/719896931.db2.gz WXHNDFDZSQAIRP-UHFFFAOYSA-N 2 2 426.630 4.766 20 0 IJADLP COC[C@@H]1CC2(C[N@@H+]1Cc1ccccn1)CCN(c1cc(C3CCCCC3)[nH+]c(C)n1)CC2 ZINC001164710820 720137472 /nfs/dbraw/zinc/13/74/72/720137472.db2.gz DDXMEIMOYGFZGC-DEOSSOPVSA-N 2 2 449.643 4.735 20 0 IJADLP COC[C@@H]1CC2(C[N@H+]1Cc1ccccn1)CCN(c1cc(C3CCCCC3)[nH+]c(C)n1)CC2 ZINC001164710820 720137488 /nfs/dbraw/zinc/13/74/88/720137488.db2.gz DDXMEIMOYGFZGC-DEOSSOPVSA-N 2 2 449.643 4.735 20 0 IJADLP Cc1cc(N2CC[C@@]3(C2)C[N@H+](CC2CC2)C[C@H]3COCc2cccnc2)[nH+]c2ccccc12 ZINC001164755963 720887561 /nfs/dbraw/zinc/88/75/61/720887561.db2.gz NUNCSUUQMAWVOQ-CUBQBAPOSA-N 2 2 442.607 4.693 20 0 IJADLP Cc1cc(N2CC[C@@]3(C2)C[N@@H+](CC2CC2)C[C@H]3COCc2cccnc2)[nH+]c2ccccc12 ZINC001164755963 720887565 /nfs/dbraw/zinc/88/75/65/720887565.db2.gz NUNCSUUQMAWVOQ-CUBQBAPOSA-N 2 2 442.607 4.693 20 0 IJADLP COc1cc2cc[nH+]c(N3CCC4(CC3)C[N@H+](Cc3ccc(C)cc3)CCO4)c2cc1F ZINC001164939797 721933383 /nfs/dbraw/zinc/93/33/83/721933383.db2.gz BGLPOSWBNDWJPQ-UHFFFAOYSA-N 2 2 435.543 4.562 20 0 IJADLP COc1cc2cc[nH+]c(N3CCC4(CC3)C[N@@H+](Cc3ccc(C)cc3)CCO4)c2cc1F ZINC001164939797 721933385 /nfs/dbraw/zinc/93/33/85/721933385.db2.gz BGLPOSWBNDWJPQ-UHFFFAOYSA-N 2 2 435.543 4.562 20 0 IJADLP COC[C@H]1CC2(C[N@@H+]1Cc1ccccn1)CCN(c1cc(C)c3cccc(C)c3[nH+]1)CC2 ZINC001164712679 720098513 /nfs/dbraw/zinc/09/85/13/720098513.db2.gz XUGJOCAIPNQWMD-HSZRJFAPSA-N 2 2 430.596 4.754 20 0 IJADLP COC[C@H]1CC2(C[N@H+]1Cc1ccccn1)CCN(c1cc(C)c3cccc(C)c3[nH+]1)CC2 ZINC001164712679 720098521 /nfs/dbraw/zinc/09/85/21/720098521.db2.gz XUGJOCAIPNQWMD-HSZRJFAPSA-N 2 2 430.596 4.754 20 0 IJADLP COc1cc2ccc(N3CCC4(C[C@H]([N@H+](C)Cc5ccccc5)CO4)CC3)[nH+]c2cc1OC ZINC001164842645 720697942 /nfs/dbraw/zinc/69/79/42/720697942.db2.gz LZQSDZFSXLOKSQ-QFIPXVFZSA-N 2 2 447.579 4.512 20 0 IJADLP COc1cc2ccc(N3CCC4(C[C@H]([N@@H+](C)Cc5ccccc5)CO4)CC3)[nH+]c2cc1OC ZINC001164842645 720697953 /nfs/dbraw/zinc/69/79/53/720697953.db2.gz LZQSDZFSXLOKSQ-QFIPXVFZSA-N 2 2 447.579 4.512 20 0 IJADLP COc1cc2ccc(N3CCC4(CC([N@H+](C)Cc5ccncc5)C4)CC3)[nH+]c2cc1OC ZINC001164791556 721497191 /nfs/dbraw/zinc/49/71/91/721497191.db2.gz DOLKBQNBTOMSSW-UHFFFAOYSA-N 2 2 432.568 4.528 20 0 IJADLP COc1cc2ccc(N3CCC4(CC([N@@H+](C)Cc5ccncc5)C4)CC3)[nH+]c2cc1OC ZINC001164791556 721497192 /nfs/dbraw/zinc/49/71/92/721497192.db2.gz DOLKBQNBTOMSSW-UHFFFAOYSA-N 2 2 432.568 4.528 20 0 IJADLP COc1cc2[nH+]c(N3CCC4(CCC[N@@H+]4Cc4csc(C)n4)CC3)ccc2c(OC)c1 ZINC001164697886 719815987 /nfs/dbraw/zinc/81/59/87/719815987.db2.gz BMHDAYUZYUPJIJ-UHFFFAOYSA-N 2 2 438.597 4.652 20 0 IJADLP COc1cc2[nH+]c(N3CCC4(CCC[N@H+]4Cc4csc(C)n4)CC3)ccc2c(OC)c1 ZINC001164697886 719815988 /nfs/dbraw/zinc/81/59/88/719815988.db2.gz BMHDAYUZYUPJIJ-UHFFFAOYSA-N 2 2 438.597 4.652 20 0 IJADLP c1cc(CN2CCC([NH+]3CCCCC3)CC2)cc(C[NH+]2CCC([NH+]3CCCCC3)CC2)c1 ZINC000006525391 562947025 /nfs/dbraw/zinc/94/70/25/562947025.db2.gz RRRHINBVIYSRQH-UHFFFAOYSA-N 3 2 438.704 4.587 20 0 IJADLP c1cc(C[NH+]2CCC([NH+]3CCCCC3)CC2)cc(C[NH+]2CCC([NH+]3CCCCC3)CC2)c1 ZINC000006525391 562947027 /nfs/dbraw/zinc/94/70/27/562947027.db2.gz RRRHINBVIYSRQH-UHFFFAOYSA-N 4 2 438.704 4.587 20 0 IJADLP CC(C)(C)c1ccc(N2CC[C@@]3(C2)C[N@H+](CC2CC2)C[C@H]3COCc2cccnc2)[nH+]c1 ZINC001164753236 720938894 /nfs/dbraw/zinc/93/88/94/720938894.db2.gz REDWDXQKCTYAOD-IGKIAQTJSA-N 2 2 434.628 4.529 20 0 IJADLP CC(C)(C)c1ccc(N2CC[C@@]3(C2)C[N@@H+](CC2CC2)C[C@H]3COCc2cccnc2)[nH+]c1 ZINC001164753236 720938896 /nfs/dbraw/zinc/93/88/96/720938896.db2.gz REDWDXQKCTYAOD-IGKIAQTJSA-N 2 2 434.628 4.529 20 0 IJADLP c1cc(C[NH+]2CCC([NH+]3CCCCC3)CC2)ccc1C[NH+]1CCC([NH+]2CCCCC2)CC1 ZINC000006535600 562947245 /nfs/dbraw/zinc/94/72/45/562947245.db2.gz DQHQOPCRLVKVLZ-UHFFFAOYSA-N 4 2 438.704 4.587 20 0 IJADLP c1cc(C[NH+]2CCC([NH+]3CCCCC3)CC2)ccc1CN1CCC([NH+]2CCCCC2)CC1 ZINC000006535600 562947246 /nfs/dbraw/zinc/94/72/46/562947246.db2.gz DQHQOPCRLVKVLZ-UHFFFAOYSA-N 3 2 438.704 4.587 20 0 IJADLP CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1ccc3c([nH+]1)CCCC3)CC2 ZINC001164664523 719349276 /nfs/dbraw/zinc/34/92/76/719349276.db2.gz WWXSWZSEWRBARQ-UHFFFAOYSA-N 2 2 427.596 4.655 20 0 IJADLP CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1ccc3c([nH+]1)CCCC3)CC2 ZINC001164664523 719349277 /nfs/dbraw/zinc/34/92/77/719349277.db2.gz WWXSWZSEWRBARQ-UHFFFAOYSA-N 2 2 427.596 4.655 20 0 IJADLP Cc1ccc2cc[nH+]c(N3CC[C@@]4(C3)C[N@H+](CC3CC3)C[C@@H]4COCc3cccnc3)c2c1 ZINC001164758115 720889265 /nfs/dbraw/zinc/88/92/65/720889265.db2.gz WXSGUBUYGANYQE-NAKRPHOHSA-N 2 2 442.607 4.693 20 0 IJADLP Cc1ccc2cc[nH+]c(N3CC[C@@]4(C3)C[N@@H+](CC3CC3)C[C@@H]4COCc3cccnc3)c2c1 ZINC001164758115 720889267 /nfs/dbraw/zinc/88/92/67/720889267.db2.gz WXSGUBUYGANYQE-NAKRPHOHSA-N 2 2 442.607 4.693 20 0 IJADLP Cc1cccc2c1cc[nH+]c2N1CC[C@@]2(C1)C[N@H+](CC1CC1)C[C@H]2COCc1cccnc1 ZINC001164758199 720891317 /nfs/dbraw/zinc/89/13/17/720891317.db2.gz XPBSXGICIVDCKC-CUBQBAPOSA-N 2 2 442.607 4.693 20 0 IJADLP Cc1cccc2c1cc[nH+]c2N1CC[C@@]2(C1)C[N@@H+](CC1CC1)C[C@H]2COCc1cccnc1 ZINC001164758199 720891320 /nfs/dbraw/zinc/89/13/20/720891320.db2.gz XPBSXGICIVDCKC-CUBQBAPOSA-N 2 2 442.607 4.693 20 0 IJADLP COc1cc2c(cc1C[NH2+][C@H]1CCC[NH2+][C@H]1c1ccccc1)[C@](C)(C(F)(F)F)OCC2 ZINC000022448889 523002968 /nfs/dbraw/zinc/00/29/68/523002968.db2.gz ODEBBNRINYMIRX-ACIOBRDBSA-N 2 2 434.502 4.628 20 0 IJADLP CCCN(CCC)c1cc(N2CCC3(CCC[N@@H+]3Cc3csc(C)n3)CC2)nc[nH+]1 ZINC001164693111 719811354 /nfs/dbraw/zinc/81/13/54/719811354.db2.gz UUHKVTMSZJHQJU-UHFFFAOYSA-N 2 2 428.650 4.503 20 0 IJADLP CCCN(CCC)c1cc(N2CCC3(CCC[N@H+]3Cc3csc(C)n3)CC2)nc[nH+]1 ZINC001164693111 719811355 /nfs/dbraw/zinc/81/13/55/719811355.db2.gz UUHKVTMSZJHQJU-UHFFFAOYSA-N 2 2 428.650 4.503 20 0 IJADLP Cc1cc(N2CC[C@]3(C2)C[N@H+](CC2CC2)C[C@@H]3COCc2cccnc2)[nH+]c2ccccc12 ZINC001164755965 720887856 /nfs/dbraw/zinc/88/78/56/720887856.db2.gz NUNCSUUQMAWVOQ-UFHPHHKVSA-N 2 2 442.607 4.693 20 0 IJADLP Cc1cc(N2CC[C@]3(C2)C[N@@H+](CC2CC2)C[C@@H]3COCc2cccnc2)[nH+]c2ccccc12 ZINC001164755965 720887858 /nfs/dbraw/zinc/88/78/58/720887858.db2.gz NUNCSUUQMAWVOQ-UFHPHHKVSA-N 2 2 442.607 4.693 20 0 IJADLP COc1ccc2[nH+]c(N3CCC4(C[C@H]([N@H+](C)Cc5ccccc5)CO4)CC3)cc(C)c2c1 ZINC001164845322 720690223 /nfs/dbraw/zinc/69/02/23/720690223.db2.gz YDZCFXCDULHXOY-QFIPXVFZSA-N 2 2 431.580 4.812 20 0 IJADLP COc1ccc2[nH+]c(N3CCC4(C[C@H]([N@@H+](C)Cc5ccccc5)CO4)CC3)cc(C)c2c1 ZINC001164845322 720690226 /nfs/dbraw/zinc/69/02/26/720690226.db2.gz YDZCFXCDULHXOY-QFIPXVFZSA-N 2 2 431.580 4.812 20 0 IJADLP COc1cc2ccc(N3CCC4(C[C@@H]([N@H+](C)Cc5ccccc5)CO4)CC3)[nH+]c2cc1OC ZINC001164842644 720698327 /nfs/dbraw/zinc/69/83/27/720698327.db2.gz LZQSDZFSXLOKSQ-JOCHJYFZSA-N 2 2 447.579 4.512 20 0 IJADLP COc1cc2ccc(N3CCC4(C[C@@H]([N@@H+](C)Cc5ccccc5)CO4)CC3)[nH+]c2cc1OC ZINC001164842644 720698332 /nfs/dbraw/zinc/69/83/32/720698332.db2.gz LZQSDZFSXLOKSQ-JOCHJYFZSA-N 2 2 447.579 4.512 20 0 IJADLP C[NH+](C)[C@@H]1CCCN(c2nc(C[NH+]3CCCCC3)nc3scc(-c4cccs4)c32)C1 ZINC001165034931 721896064 /nfs/dbraw/zinc/89/60/64/721896064.db2.gz ILFUQFNKNRFOKE-QGZVFWFLSA-N 2 2 441.670 4.936 20 0 IJADLP Cc1nc(N2CCC(F)(F)[C@]3(CC[N@H+](Cc4ccccn4)C3)C2)cc(C2CCCCC2)[nH+]1 ZINC001164904352 721720899 /nfs/dbraw/zinc/72/08/99/721720899.db2.gz CCYDNXROHSIQES-DEOSSOPVSA-N 2 2 441.570 4.965 20 0 IJADLP Cc1nc(N2CCC(F)(F)[C@]3(CC[N@@H+](Cc4ccccn4)C3)C2)cc(C2CCCCC2)[nH+]1 ZINC001164904352 721720903 /nfs/dbraw/zinc/72/09/03/721720903.db2.gz CCYDNXROHSIQES-DEOSSOPVSA-N 2 2 441.570 4.965 20 0 IJADLP COc1cc2c(cc1C[NH2+][C@H]1CCC[NH2+][C@H]1c1ccccc1)[C@@](C)(C(F)(F)F)OCC2 ZINC000040395238 563100699 /nfs/dbraw/zinc/10/06/99/563100699.db2.gz ODEBBNRINYMIRX-PMVMPFDFSA-N 2 2 434.502 4.628 20 0 IJADLP Cc1noc(C)c1C[N@@H+]1CCOC[C@@]2(CCCN(c3cc(C)c4ccc(C)c(C)c4[nH+]3)C2)C1 ZINC001164780670 721367718 /nfs/dbraw/zinc/36/77/18/721367718.db2.gz GJGXBAQWDUQVCW-MHZLTWQESA-N 2 2 448.611 4.884 20 0 IJADLP Cc1noc(C)c1C[N@H+]1CCOC[C@@]2(CCCN(c3cc(C)c4ccc(C)c(C)c4[nH+]3)C2)C1 ZINC001164780670 721367723 /nfs/dbraw/zinc/36/77/23/721367723.db2.gz GJGXBAQWDUQVCW-MHZLTWQESA-N 2 2 448.611 4.884 20 0 IJADLP CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1cc3[nH]ccc3c(C)[nH+]1)CC2 ZINC001164658476 719353290 /nfs/dbraw/zinc/35/32/90/719353290.db2.gz HLSVHHMTISXKAD-UHFFFAOYSA-N 2 2 426.568 4.566 20 0 IJADLP CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1cc3[nH]ccc3c(C)[nH+]1)CC2 ZINC001164658476 719353293 /nfs/dbraw/zinc/35/32/93/719353293.db2.gz HLSVHHMTISXKAD-UHFFFAOYSA-N 2 2 426.568 4.566 20 0 IJADLP COc1cc2[nH+]c(N3CCC4(C[C@H]([N@H+](C)Cc5ccccc5)CO4)CC3)ccc2c(OC)c1 ZINC001164840892 720725796 /nfs/dbraw/zinc/72/57/96/720725796.db2.gz RTRUPXCUUNCPOO-NRFANRHFSA-N 2 2 447.579 4.512 20 0 IJADLP COc1cc2[nH+]c(N3CCC4(C[C@H]([N@@H+](C)Cc5ccccc5)CO4)CC3)ccc2c(OC)c1 ZINC001164840892 720725813 /nfs/dbraw/zinc/72/58/13/720725813.db2.gz RTRUPXCUUNCPOO-NRFANRHFSA-N 2 2 447.579 4.512 20 0 IJADLP COc1ccc2[nH+]c(N3CCC4(C[C@@H]([N@H+](C)Cc5ccccc5)CO4)CC3)cc(C)c2c1 ZINC001164845320 720690808 /nfs/dbraw/zinc/69/08/08/720690808.db2.gz YDZCFXCDULHXOY-JOCHJYFZSA-N 2 2 431.580 4.812 20 0 IJADLP COc1ccc2[nH+]c(N3CCC4(C[C@@H]([N@@H+](C)Cc5ccccc5)CO4)CC3)cc(C)c2c1 ZINC001164845320 720690812 /nfs/dbraw/zinc/69/08/12/720690812.db2.gz YDZCFXCDULHXOY-JOCHJYFZSA-N 2 2 431.580 4.812 20 0 IJADLP COc1ccc2[nH+]c(N3CCC(F)(F)[C@@]4(CC[N@H+](Cc5ccccn5)C4)C3)cc(C)c2c1 ZINC001164907406 721705441 /nfs/dbraw/zinc/70/54/41/721705441.db2.gz ROXMRUCKWYUILY-XMMPIXPASA-N 2 2 438.522 4.685 20 0 IJADLP COc1ccc2[nH+]c(N3CCC(F)(F)[C@@]4(CC[N@@H+](Cc5ccccn5)C4)C3)cc(C)c2c1 ZINC001164907406 721705443 /nfs/dbraw/zinc/70/54/43/721705443.db2.gz ROXMRUCKWYUILY-XMMPIXPASA-N 2 2 438.522 4.685 20 0 IJADLP COc1cccc(OC)c1C[NH+]1CCC(N(C)c2[nH+]cnc3c2ccn3C2CCCC2)CC1 ZINC001165023262 721841522 /nfs/dbraw/zinc/84/15/22/721841522.db2.gz ZLYPMNSXNHYRJF-UHFFFAOYSA-N 2 2 449.599 4.664 20 0 IJADLP Cc1ccc2c(C)cc(N3CCC4(CC3)COCC[N@H+](Cc3ccncc3)C4)[nH+]c2c1C ZINC001164961503 722060390 /nfs/dbraw/zinc/06/03/90/722060390.db2.gz KZPJKSBQCDUCGB-UHFFFAOYSA-N 2 2 430.596 4.674 20 0 IJADLP Cc1ccc2c(C)cc(N3CCC4(CC3)COCC[N@@H+](Cc3ccncc3)C4)[nH+]c2c1C ZINC001164961503 722060392 /nfs/dbraw/zinc/06/03/92/722060392.db2.gz KZPJKSBQCDUCGB-UHFFFAOYSA-N 2 2 430.596 4.674 20 0 IJADLP Cc1cc(N2CC[C@@]3(C2)C[N@H+](CC2CC2)C[C@@H]3COCc2cccnc2)[nH+]c2ccccc12 ZINC001164755966 720887724 /nfs/dbraw/zinc/88/77/24/720887724.db2.gz NUNCSUUQMAWVOQ-YWEHKCAJSA-N 2 2 442.607 4.693 20 0 IJADLP Cc1cc(N2CC[C@@]3(C2)C[N@@H+](CC2CC2)C[C@@H]3COCc2cccnc2)[nH+]c2ccccc12 ZINC001164755966 720887725 /nfs/dbraw/zinc/88/77/25/720887725.db2.gz NUNCSUUQMAWVOQ-YWEHKCAJSA-N 2 2 442.607 4.693 20 0 IJADLP CC(C)(C)c1ccc(N2CC[C@@]3(C2)C[N@H+](CC2CC2)C[C@@H]3COCc2cccnc2)[nH+]c1 ZINC001164753243 720937740 /nfs/dbraw/zinc/93/77/40/720937740.db2.gz REDWDXQKCTYAOD-SQHAQQRYSA-N 2 2 434.628 4.529 20 0 IJADLP CC(C)(C)c1ccc(N2CC[C@@]3(C2)C[N@@H+](CC2CC2)C[C@@H]3COCc2cccnc2)[nH+]c1 ZINC001164753243 720937743 /nfs/dbraw/zinc/93/77/43/720937743.db2.gz REDWDXQKCTYAOD-SQHAQQRYSA-N 2 2 434.628 4.529 20 0 IJADLP CC(C)(C)c1ccc(N2CC[C@]3(C2)C[N@H+](CC2CC2)C[C@H]3COCc2cccnc2)[nH+]c1 ZINC001164753238 720938522 /nfs/dbraw/zinc/93/85/22/720938522.db2.gz REDWDXQKCTYAOD-RPLLCQBOSA-N 2 2 434.628 4.529 20 0 IJADLP CC(C)(C)c1ccc(N2CC[C@]3(C2)C[N@@H+](CC2CC2)C[C@H]3COCc2cccnc2)[nH+]c1 ZINC001164753238 720938533 /nfs/dbraw/zinc/93/85/33/720938533.db2.gz REDWDXQKCTYAOD-RPLLCQBOSA-N 2 2 434.628 4.529 20 0 IJADLP Cc1ccc2cc[nH+]c(N3CC[C@]4(C3)C[N@H+](CC3CC3)C[C@@H]4COCc3cccnc3)c2c1 ZINC001164758110 720888822 /nfs/dbraw/zinc/88/88/22/720888822.db2.gz WXSGUBUYGANYQE-LEAFIULHSA-N 2 2 442.607 4.693 20 0 IJADLP Cc1ccc2cc[nH+]c(N3CC[C@]4(C3)C[N@@H+](CC3CC3)C[C@@H]4COCc3cccnc3)c2c1 ZINC001164758110 720888825 /nfs/dbraw/zinc/88/88/25/720888825.db2.gz WXSGUBUYGANYQE-LEAFIULHSA-N 2 2 442.607 4.693 20 0 IJADLP Cc1nc(N2CCC(F)(F)[C@@]3(CC[N@H+](Cc4ccccn4)C3)C2)cc(C2CCCCC2)[nH+]1 ZINC001164904353 721720413 /nfs/dbraw/zinc/72/04/13/721720413.db2.gz CCYDNXROHSIQES-XMMPIXPASA-N 2 2 441.570 4.965 20 0 IJADLP Cc1nc(N2CCC(F)(F)[C@@]3(CC[N@@H+](Cc4ccccn4)C3)C2)cc(C2CCCCC2)[nH+]1 ZINC001164904353 721720423 /nfs/dbraw/zinc/72/04/23/721720423.db2.gz CCYDNXROHSIQES-XMMPIXPASA-N 2 2 441.570 4.965 20 0 IJADLP COc1cc2[nH+]c(N3CCC4(C[C@@H]([N@H+](C)Cc5ccccc5)CO4)CC3)ccc2c(OC)c1 ZINC001164840893 720726471 /nfs/dbraw/zinc/72/64/71/720726471.db2.gz RTRUPXCUUNCPOO-OAQYLSRUSA-N 2 2 447.579 4.512 20 0 IJADLP COc1cc2[nH+]c(N3CCC4(C[C@@H]([N@@H+](C)Cc5ccccc5)CO4)CC3)ccc2c(OC)c1 ZINC001164840893 720726474 /nfs/dbraw/zinc/72/64/74/720726474.db2.gz RTRUPXCUUNCPOO-OAQYLSRUSA-N 2 2 447.579 4.512 20 0 IJADLP COc1cc2cc[nH+]c(N(C)C3CC[NH+](Cc4c(OC)cccc4OC)CC3)c2cc1F ZINC001165030266 721845211 /nfs/dbraw/zinc/84/52/11/721845211.db2.gz GQCAOQUKGOMSLW-UHFFFAOYSA-N 2 2 439.531 4.501 20 0 IJADLP CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1cc(OC(C)C)cc[nH+]1)CC2 ZINC001164659546 719350856 /nfs/dbraw/zinc/35/08/56/719350856.db2.gz QSEDEOZTQGLKNE-UHFFFAOYSA-N 2 2 431.584 4.564 20 0 IJADLP CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1cc(OC(C)C)cc[nH+]1)CC2 ZINC001164659546 719350859 /nfs/dbraw/zinc/35/08/59/719350859.db2.gz QSEDEOZTQGLKNE-UHFFFAOYSA-N 2 2 431.584 4.564 20 0 IJADLP COc1cc2cc[nH+]c(N3CCC4(CCC[N@@H+]4Cc4csc(C)n4)CC3)c2cc1F ZINC001164703416 719816654 /nfs/dbraw/zinc/81/66/54/719816654.db2.gz VHNKUTIDTBIAOQ-UHFFFAOYSA-N 2 2 426.561 4.782 20 0 IJADLP COc1cc2cc[nH+]c(N3CCC4(CCC[N@H+]4Cc4csc(C)n4)CC3)c2cc1F ZINC001164703416 719816655 /nfs/dbraw/zinc/81/66/55/719816655.db2.gz VHNKUTIDTBIAOQ-UHFFFAOYSA-N 2 2 426.561 4.782 20 0 IJADLP Cc1ccc2cc[nH+]c(N3CC[C@@]4(C3)C[N@H+](CC3CC3)C[C@H]4COCc3cccnc3)c2c1 ZINC001164758113 720888941 /nfs/dbraw/zinc/88/89/41/720888941.db2.gz WXSGUBUYGANYQE-LSYYVWMOSA-N 2 2 442.607 4.693 20 0 IJADLP Cc1ccc2cc[nH+]c(N3CC[C@@]4(C3)C[N@@H+](CC3CC3)C[C@H]4COCc3cccnc3)c2c1 ZINC001164758113 720888944 /nfs/dbraw/zinc/88/89/44/720888944.db2.gz WXSGUBUYGANYQE-LSYYVWMOSA-N 2 2 442.607 4.693 20 0 IJADLP Cc1cccc2c1cc[nH+]c2N1CC[C@]2(C1)C[N@H+](CC1CC1)C[C@@H]2COCc1cccnc1 ZINC001164758201 720890952 /nfs/dbraw/zinc/89/09/52/720890952.db2.gz XPBSXGICIVDCKC-UFHPHHKVSA-N 2 2 442.607 4.693 20 0 IJADLP Cc1cccc2c1cc[nH+]c2N1CC[C@]2(C1)C[N@@H+](CC1CC1)C[C@@H]2COCc1cccnc1 ZINC001164758201 720890955 /nfs/dbraw/zinc/89/09/55/720890955.db2.gz XPBSXGICIVDCKC-UFHPHHKVSA-N 2 2 442.607 4.693 20 0 IJADLP [NH3+]CC1(F)CCN(c2nc(C[NH+]3CCCCC3)nc3scc(-c4cccs4)c32)CC1 ZINC001164386859 718813464 /nfs/dbraw/zinc/81/34/64/718813464.db2.gz BAZBMRNUWQRAQZ-UHFFFAOYSA-N 2 2 445.633 4.673 20 0 IJADLP Clc1ccc(C[NH+]2CCCC2)c(N2CC(c3[nH+]cn4cc(-c5ccoc5)ccc34)C2)n1 ZINC001165015015 721767496 /nfs/dbraw/zinc/76/74/96/721767496.db2.gz LTKDGJHEFIHRKL-UHFFFAOYSA-N 2 2 433.943 4.842 20 0 IJADLP COC[C@@H]1CC2(C[N@@H+]1Cc1ccccn1)CCN(c1cc(C)c3cccc(C)c3[nH+]1)CC2 ZINC001164712680 720098199 /nfs/dbraw/zinc/09/81/99/720098199.db2.gz XUGJOCAIPNQWMD-QHCPKHFHSA-N 2 2 430.596 4.754 20 0 IJADLP COC[C@@H]1CC2(C[N@H+]1Cc1ccccn1)CCN(c1cc(C)c3cccc(C)c3[nH+]1)CC2 ZINC001164712680 720098205 /nfs/dbraw/zinc/09/82/05/720098205.db2.gz XUGJOCAIPNQWMD-QHCPKHFHSA-N 2 2 430.596 4.754 20 0 IJADLP Cc1cccc2c1cc[nH+]c2N1CC[C@@]2(C1)C[N@H+](CC1CC1)C[C@@H]2COCc1cccnc1 ZINC001164758202 720891084 /nfs/dbraw/zinc/89/10/84/720891084.db2.gz XPBSXGICIVDCKC-YWEHKCAJSA-N 2 2 442.607 4.693 20 0 IJADLP Cc1cccc2c1cc[nH+]c2N1CC[C@@]2(C1)C[N@@H+](CC1CC1)C[C@@H]2COCc1cccnc1 ZINC001164758202 720891087 /nfs/dbraw/zinc/89/10/87/720891087.db2.gz XPBSXGICIVDCKC-YWEHKCAJSA-N 2 2 442.607 4.693 20 0 IJADLP COc1cc2[nH+]c(N3CCC4(CC([N@H+](C)Cc5ccncc5)C4)CC3)ccc2c(OC)c1 ZINC001164794882 721503141 /nfs/dbraw/zinc/50/31/41/721503141.db2.gz FJJZTPDAQUNOCC-UHFFFAOYSA-N 2 2 432.568 4.528 20 0 IJADLP COc1cc2[nH+]c(N3CCC4(CC([N@@H+](C)Cc5ccncc5)C4)CC3)ccc2c(OC)c1 ZINC001164794882 721503145 /nfs/dbraw/zinc/50/31/45/721503145.db2.gz FJJZTPDAQUNOCC-UHFFFAOYSA-N 2 2 432.568 4.528 20 0 IJADLP COc1ccc2[nH+]c(N3CCC(F)(F)[C@]4(CC[N@H+](Cc5ccccn5)C4)C3)cc(C)c2c1 ZINC001164907404 721704065 /nfs/dbraw/zinc/70/40/65/721704065.db2.gz ROXMRUCKWYUILY-DEOSSOPVSA-N 2 2 438.522 4.685 20 0 IJADLP COc1ccc2[nH+]c(N3CCC(F)(F)[C@]4(CC[N@@H+](Cc5ccccn5)C4)C3)cc(C)c2c1 ZINC001164907404 721704067 /nfs/dbraw/zinc/70/40/67/721704067.db2.gz ROXMRUCKWYUILY-DEOSSOPVSA-N 2 2 438.522 4.685 20 0 IJADLP Cc1ccc(C[N@@H+]2CCOC3(CCN(c4[nH+]cnc5c4ccn5C4CCCC4)CC3)C2)cc1 ZINC001164940802 721927198 /nfs/dbraw/zinc/92/71/98/721927198.db2.gz UXYCBBRSCOIXII-UHFFFAOYSA-N 2 2 445.611 4.726 20 0 IJADLP Cc1ccc(C[N@H+]2CCOC3(CCN(c4[nH+]cnc5c4ccn5C4CCCC4)CC3)C2)cc1 ZINC001164940802 721927200 /nfs/dbraw/zinc/92/72/00/721927200.db2.gz UXYCBBRSCOIXII-UHFFFAOYSA-N 2 2 445.611 4.726 20 0 IJADLP COc1cc2cc[nH+]c(N3CCC(F)(F)[C@@]4(CC[N@H+](Cc5ccccn5)C4)C3)c2cc1F ZINC001164911849 721735581 /nfs/dbraw/zinc/73/55/81/721735581.db2.gz LHEKDNVKCFNRNU-HSZRJFAPSA-N 2 2 442.485 4.515 20 0 IJADLP COc1cc2cc[nH+]c(N3CCC(F)(F)[C@@]4(CC[N@@H+](Cc5ccccn5)C4)C3)c2cc1F ZINC001164911849 721735583 /nfs/dbraw/zinc/73/55/83/721735583.db2.gz LHEKDNVKCFNRNU-HSZRJFAPSA-N 2 2 442.485 4.515 20 0 IJADLP COc1cc2cc[nH+]c(N3CCC(F)(F)[C@]4(CC[N@H+](Cc5ccccn5)C4)C3)c2cc1F ZINC001164911850 721735669 /nfs/dbraw/zinc/73/56/69/721735669.db2.gz LHEKDNVKCFNRNU-QHCPKHFHSA-N 2 2 442.485 4.515 20 0 IJADLP COc1cc2cc[nH+]c(N3CCC(F)(F)[C@]4(CC[N@@H+](Cc5ccccn5)C4)C3)c2cc1F ZINC001164911850 721735675 /nfs/dbraw/zinc/73/56/75/721735675.db2.gz LHEKDNVKCFNRNU-QHCPKHFHSA-N 2 2 442.485 4.515 20 0 IJADLP C[NH+](C)[C@H]1CCCN(c2nc(C[NH+]3CCCCC3)nc3scc(-c4cccs4)c32)C1 ZINC001165034919 721896119 /nfs/dbraw/zinc/89/61/19/721896119.db2.gz ILFUQFNKNRFOKE-KRWDZBQOSA-N 2 2 441.670 4.936 20 0 IJADLP COC[C@H]1CC2(C[N@@H+]1Cc1ccccn1)CCN(c1cc(C3CCCCC3)[nH+]c(C)n1)CC2 ZINC001164710821 720136541 /nfs/dbraw/zinc/13/65/41/720136541.db2.gz DDXMEIMOYGFZGC-XMMPIXPASA-N 2 2 449.643 4.735 20 0 IJADLP COC[C@H]1CC2(C[N@H+]1Cc1ccccn1)CCN(c1cc(C3CCCCC3)[nH+]c(C)n1)CC2 ZINC001164710821 720136549 /nfs/dbraw/zinc/13/65/49/720136549.db2.gz DDXMEIMOYGFZGC-XMMPIXPASA-N 2 2 449.643 4.735 20 0 IJADLP Cc1cc(N2CC[C@]3(C2)C[N@H+](CC2CC2)C[C@H]3COCc2cccnc2)[nH+]c2ccccc12 ZINC001164755964 720887476 /nfs/dbraw/zinc/88/74/76/720887476.db2.gz NUNCSUUQMAWVOQ-RBJSKKJNSA-N 2 2 442.607 4.693 20 0 IJADLP Cc1cc(N2CC[C@]3(C2)C[N@@H+](CC2CC2)C[C@H]3COCc2cccnc2)[nH+]c2ccccc12 ZINC001164755964 720887478 /nfs/dbraw/zinc/88/74/78/720887478.db2.gz NUNCSUUQMAWVOQ-RBJSKKJNSA-N 2 2 442.607 4.693 20 0 IJADLP Cc1noc(C)c1C[N@@H+]1CCOC[C@]2(CCCN(c3cc(C)c4ccc(C)c(C)c4[nH+]3)C2)C1 ZINC001164780667 721367843 /nfs/dbraw/zinc/36/78/43/721367843.db2.gz GJGXBAQWDUQVCW-HHHXNRCGSA-N 2 2 448.611 4.884 20 0 IJADLP Cc1noc(C)c1C[N@H+]1CCOC[C@]2(CCCN(c3cc(C)c4ccc(C)c(C)c4[nH+]3)C2)C1 ZINC001164780667 721367849 /nfs/dbraw/zinc/36/78/49/721367849.db2.gz GJGXBAQWDUQVCW-HHHXNRCGSA-N 2 2 448.611 4.884 20 0 IJADLP CC[NH+]1CCC(Nc2ccc3c(c2)C(=C(c2[nH]cc(C)[nH+]2)c2cccc(F)c2)C(=O)N3)CC1 ZINC000003820435 562938799 /nfs/dbraw/zinc/93/87/99/562938799.db2.gz DMQYDVBIPXAAJA-VHXPQNKSSA-N 2 2 445.542 4.665 20 0 investigational IJADLP Cc1ccc2cc[nH+]c(N3CC[C@]4(C3)C[N@H+](CC3CC3)C[C@H]4COCc3cccnc3)c2c1 ZINC001164758108 720888394 /nfs/dbraw/zinc/88/83/94/720888394.db2.gz WXSGUBUYGANYQE-LBNVMWSVSA-N 2 2 442.607 4.693 20 0 IJADLP Cc1ccc2cc[nH+]c(N3CC[C@]4(C3)C[N@@H+](CC3CC3)C[C@H]4COCc3cccnc3)c2c1 ZINC001164758108 720888396 /nfs/dbraw/zinc/88/83/96/720888396.db2.gz WXSGUBUYGANYQE-LBNVMWSVSA-N 2 2 442.607 4.693 20 0 IJADLP Cc1cccc2c1cc[nH+]c2N1CC[C@]2(C1)C[N@H+](CC1CC1)C[C@H]2COCc1cccnc1 ZINC001164758200 720891226 /nfs/dbraw/zinc/89/12/26/720891226.db2.gz XPBSXGICIVDCKC-RBJSKKJNSA-N 2 2 442.607 4.693 20 0 IJADLP Cc1cccc2c1cc[nH+]c2N1CC[C@]2(C1)C[N@@H+](CC1CC1)C[C@H]2COCc1cccnc1 ZINC001164758200 720891227 /nfs/dbraw/zinc/89/12/27/720891227.db2.gz XPBSXGICIVDCKC-RBJSKKJNSA-N 2 2 442.607 4.693 20 0 IJADLP CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1[nH+]c(C)cc3[nH]ccc31)CC2 ZINC001164659521 719351054 /nfs/dbraw/zinc/35/10/54/719351054.db2.gz QHRNHAKGROVRMY-UHFFFAOYSA-N 2 2 426.568 4.566 20 0 IJADLP CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1[nH+]c(C)cc3[nH]ccc31)CC2 ZINC001164659521 719351059 /nfs/dbraw/zinc/35/10/59/719351059.db2.gz QHRNHAKGROVRMY-UHFFFAOYSA-N 2 2 426.568 4.566 20 0 IJADLP COc1cc2cc[nH+]c(N3CCC4(C[C@H]([N@H+](C)Cc5ccccc5)CO4)CC3)c2cc1F ZINC001164836941 720726444 /nfs/dbraw/zinc/72/64/44/720726444.db2.gz BZXFPRQBEFETHC-NRFANRHFSA-N 2 2 435.543 4.642 20 0 IJADLP COc1cc2cc[nH+]c(N3CCC4(C[C@H]([N@@H+](C)Cc5ccccc5)CO4)CC3)c2cc1F ZINC001164836941 720726449 /nfs/dbraw/zinc/72/64/49/720726449.db2.gz BZXFPRQBEFETHC-NRFANRHFSA-N 2 2 435.543 4.642 20 0 IJADLP