smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@H](CCN1CC[C@@H]2[C@H](CCC[N@@H+]2C2CC2)C1)N1CC[C@@H]2[C@@H](CCC[NH+]2C2CC2)C1 ZINC000441392147 984226901 /nfs/dbraw/zinc/22/69/01/984226901.db2.gz IHMZBMJCBQAGSZ-HRNWHPSISA-N 2 3 414.682 3.662 20 0 HHADHP C[C@H](CCN1CC[C@@H]2[C@H](CCC[N@H+]2C2CC2)C1)N1CC[C@@H]2[C@@H](CCC[NH+]2C2CC2)C1 ZINC000441392147 984226908 /nfs/dbraw/zinc/22/69/08/984226908.db2.gz IHMZBMJCBQAGSZ-HRNWHPSISA-N 2 3 414.682 3.662 20 0 HHADHP C[C@H](CCN1CC[C@@H]2[C@H](CCC[NH+]2C2CC2)C1)N1CC[C@@H]2[C@@H](CCC[N@@H+]2C2CC2)C1 ZINC000441392147 984226915 /nfs/dbraw/zinc/22/69/15/984226915.db2.gz IHMZBMJCBQAGSZ-HRNWHPSISA-N 2 3 414.682 3.662 20 0 HHADHP C[C@H](CCN1CC[C@@H]2[C@H](CCC[NH+]2C2CC2)C1)N1CC[C@@H]2[C@@H](CCC[N@H+]2C2CC2)C1 ZINC000441392147 984226919 /nfs/dbraw/zinc/22/69/19/984226919.db2.gz IHMZBMJCBQAGSZ-HRNWHPSISA-N 2 3 414.682 3.662 20 0 HHADHP CN1CCCC[C@@H]1CC[N@@H+]1CCCC2(CCCN(CC[C@H]3CCCC[NH+]3C)C2)C1 ZINC000519481706 1008855148 /nfs/dbraw/zinc/85/51/48/1008855148.db2.gz WRJPVZYMHCDOJZ-AEAWWFNXSA-N 2 3 404.687 3.913 20 0 HHADHP CN1CCCC[C@@H]1CC[N@H+]1CCCC2(CCCN(CC[C@H]3CCCC[NH+]3C)C2)C1 ZINC000519481706 1008855165 /nfs/dbraw/zinc/85/51/65/1008855165.db2.gz WRJPVZYMHCDOJZ-AEAWWFNXSA-N 2 3 404.687 3.913 20 0 HHADHP CN1CCCC[C@@H]1CC[NH+]1CCCC2(CCCN(CC[C@H]3CCCC[N@@H+]3C)C2)C1 ZINC000519481706 1008855192 /nfs/dbraw/zinc/85/51/92/1008855192.db2.gz WRJPVZYMHCDOJZ-AEAWWFNXSA-N 2 3 404.687 3.913 20 0 HHADHP CN1CCCC[C@@H]1CC[NH+]1CCCC2(CCCN(CC[C@H]3CCCC[N@H+]3C)C2)C1 ZINC000519481706 1008855202 /nfs/dbraw/zinc/85/52/02/1008855202.db2.gz WRJPVZYMHCDOJZ-AEAWWFNXSA-N 2 3 404.687 3.913 20 0 HHADHP CCN1CCN([C@@H](C)C[NH2+][C@@H](CCC[NH+]2CCC(C)CC2)c2ccc(F)cc2)CC1 ZINC000462879056 985803822 /nfs/dbraw/zinc/80/38/22/985803822.db2.gz PIGZLYRTOCSVRD-DHLKQENFSA-N 2 3 418.645 3.995 20 0 HHADHP CCN1CCN(C[C@H](C)C[NH2+][C@@H]2CCCC[C@H]3C[N@H+](Cc4ccccc4)C[C@H]32)CC1 ZINC000552045263 1012064600 /nfs/dbraw/zinc/06/46/00/1012064600.db2.gz AZLQRFZRKLLQEB-BIGMCNFVSA-N 2 3 412.666 3.540 20 0 HHADHP CCN1CCN(C[C@H](C)C[NH2+][C@@H]2CCCC[C@H]3C[N@@H+](Cc4ccccc4)C[C@H]32)CC1 ZINC000552045263 1012064607 /nfs/dbraw/zinc/06/46/07/1012064607.db2.gz AZLQRFZRKLLQEB-BIGMCNFVSA-N 2 3 412.666 3.540 20 0 HHADHP C[C@@H]1C[N@H+](Cc2ccccc2)CC[C@@H]1NCc1ccccc1C[NH+]1CCC[C@H]1CO ZINC000541917954 1012776536 /nfs/dbraw/zinc/77/65/36/1012776536.db2.gz IWYPUPGLARFMNX-NYMACZPPSA-N 2 3 407.602 3.644 20 0 HHADHP C[C@@H]1C[N@@H+](Cc2ccccc2)CC[C@@H]1NCc1ccccc1C[NH+]1CCC[C@H]1CO ZINC000541917954 1012776544 /nfs/dbraw/zinc/77/65/44/1012776544.db2.gz IWYPUPGLARFMNX-NYMACZPPSA-N 2 3 407.602 3.644 20 0 HHADHP C[C@@H]1C[NH+](Cc2ccccc2)CC[C@@H]1NCc1ccccc1C[N@@H+]1CCC[C@H]1CO ZINC000541917954 1012776551 /nfs/dbraw/zinc/77/65/51/1012776551.db2.gz IWYPUPGLARFMNX-NYMACZPPSA-N 2 3 407.602 3.644 20 0 HHADHP C[C@@H]1C[NH+](Cc2ccccc2)CC[C@@H]1NCc1ccccc1C[N@H+]1CCC[C@H]1CO ZINC000541917954 1012776560 /nfs/dbraw/zinc/77/65/60/1012776560.db2.gz IWYPUPGLARFMNX-NYMACZPPSA-N 2 3 407.602 3.644 20 0 HHADHP CN1CCC2(CC1)C[C@H]([NH2+]CCc1ccc(OCC[NH+](C)C)cc1)c1ccccc1O2 ZINC000537192919 1012606352 /nfs/dbraw/zinc/60/63/52/1012606352.db2.gz GBJNSFVMFOZDMB-DEOSSOPVSA-N 2 3 423.601 3.747 20 0 HHADHP c1cc(CN2CC[C@@H](C[NH+]3CCCC3)C2)cc(CN2CC[C@H](C[NH+]3CCCC3)C2)c1 ZINC000489260070 999732256 /nfs/dbraw/zinc/73/22/56/999732256.db2.gz VYACXFBCGKKLGW-WMPKNSHKSA-N 2 3 410.650 3.522 20 0 HHADHP O[C@@H]1CCC[C@@H]1N1CCC([NH2+][C@@H]2CCCC[C@@H]3C[N@H+](Cc4ccccc4)C[C@@H]32)CC1 ZINC000552275962 1012290301 /nfs/dbraw/zinc/29/03/01/1012290301.db2.gz GJFQBCSQDFWQKK-UWNMQHKVSA-N 2 3 411.634 3.645 20 0 HHADHP O[C@@H]1CCC[C@@H]1N1CCC([NH2+][C@@H]2CCCC[C@@H]3C[N@@H+](Cc4ccccc4)C[C@@H]32)CC1 ZINC000552275962 1012290320 /nfs/dbraw/zinc/29/03/20/1012290320.db2.gz GJFQBCSQDFWQKK-UWNMQHKVSA-N 2 3 411.634 3.645 20 0 HHADHP C[C@@H](CN1CC[C@@H]2[C@H](CCC[NH+]2C2CC2)C1)CN1CC[C@H]2[C@H](CCC[N@@H+]2C2CC2)C1 ZINC000441394628 984227936 /nfs/dbraw/zinc/22/79/36/984227936.db2.gz PETJJFJWZXLTEB-KKAWSVTKSA-N 2 3 414.682 3.520 20 0 HHADHP C[C@@H](CN1CC[C@@H]2[C@H](CCC[NH+]2C2CC2)C1)CN1CC[C@H]2[C@H](CCC[N@H+]2C2CC2)C1 ZINC000441394628 984227945 /nfs/dbraw/zinc/22/79/45/984227945.db2.gz PETJJFJWZXLTEB-KKAWSVTKSA-N 2 3 414.682 3.520 20 0 HHADHP C[C@@H](CN1CC[C@@H]2[C@H](CCC[N@@H+]2C2CC2)C1)CN1CC[C@H]2[C@H](CCC[NH+]2C2CC2)C1 ZINC000441394628 984227948 /nfs/dbraw/zinc/22/79/48/984227948.db2.gz PETJJFJWZXLTEB-KKAWSVTKSA-N 2 3 414.682 3.520 20 0 HHADHP C[C@@H](CN1CC[C@@H]2[C@H](CCC[N@H+]2C2CC2)C1)CN1CC[C@H]2[C@H](CCC[NH+]2C2CC2)C1 ZINC000441394628 984227952 /nfs/dbraw/zinc/22/79/52/984227952.db2.gz PETJJFJWZXLTEB-KKAWSVTKSA-N 2 3 414.682 3.520 20 0 HHADHP CN1CCC2(CC1)C[C@@H]([NH2+]CCc1ccc(OCC[NH+](C)C)cc1)c1ccccc1O2 ZINC000537192920 1012606713 /nfs/dbraw/zinc/60/67/13/1012606713.db2.gz GBJNSFVMFOZDMB-XMMPIXPASA-N 2 3 423.601 3.747 20 0 HHADHP C[C@H](CCN1CC[C@@H]2[C@H](CCC[N@@H+]2C2CC2)C1)N1CC[C@H]2[C@@H](CCC[NH+]2C2CC2)C1 ZINC000441392148 984227075 /nfs/dbraw/zinc/22/70/75/984227075.db2.gz IHMZBMJCBQAGSZ-QITSPOGCSA-N 2 3 414.682 3.662 20 0 HHADHP C[C@H](CCN1CC[C@@H]2[C@H](CCC[N@H+]2C2CC2)C1)N1CC[C@H]2[C@@H](CCC[NH+]2C2CC2)C1 ZINC000441392148 984227079 /nfs/dbraw/zinc/22/70/79/984227079.db2.gz IHMZBMJCBQAGSZ-QITSPOGCSA-N 2 3 414.682 3.662 20 0 HHADHP C[C@H](CCN1CC[C@@H]2[C@H](CCC[NH+]2C2CC2)C1)N1CC[C@H]2[C@@H](CCC[N@@H+]2C2CC2)C1 ZINC000441392148 984227089 /nfs/dbraw/zinc/22/70/89/984227089.db2.gz IHMZBMJCBQAGSZ-QITSPOGCSA-N 2 3 414.682 3.662 20 0 HHADHP C[C@H](CCN1CC[C@@H]2[C@H](CCC[NH+]2C2CC2)C1)N1CC[C@H]2[C@@H](CCC[N@H+]2C2CC2)C1 ZINC000441392148 984227095 /nfs/dbraw/zinc/22/70/95/984227095.db2.gz IHMZBMJCBQAGSZ-QITSPOGCSA-N 2 3 414.682 3.662 20 0 HHADHP C[C@H]1C[N@H+](Cc2ccccc2)CC[C@H]1NCc1ccccc1C[NH+]1CCC(O)CC1 ZINC000484483043 996805042 /nfs/dbraw/zinc/80/50/42/996805042.db2.gz LGMQLXONEWKNEL-HFZDXXHNSA-N 2 3 407.602 3.644 20 0 HHADHP C[C@H]1C[N@@H+](Cc2ccccc2)CC[C@H]1NCc1ccccc1C[NH+]1CCC(O)CC1 ZINC000484483043 996805052 /nfs/dbraw/zinc/80/50/52/996805052.db2.gz LGMQLXONEWKNEL-HFZDXXHNSA-N 2 3 407.602 3.644 20 0 HHADHP C[C@H]1C[C@@H](NCc2ccccc2C[NH+]2CCC(O)CC2)CC[N@@H+]1Cc1ccccc1 ZINC000513326811 1004913345 /nfs/dbraw/zinc/91/33/45/1004913345.db2.gz XHTMEJGLHUXJHV-OFVILXPXSA-N 2 3 407.602 3.786 20 0 HHADHP C[C@H]1C[C@@H](NCc2ccccc2C[NH+]2CCC(O)CC2)CC[N@H+]1Cc1ccccc1 ZINC000513326811 1004913351 /nfs/dbraw/zinc/91/33/51/1004913351.db2.gz XHTMEJGLHUXJHV-OFVILXPXSA-N 2 3 407.602 3.786 20 0 HHADHP CCCN1CCN(c2ccccc2C[NH2+]CC2CCN(c3cc[nH+]cc3)CC2)CC1 ZINC000536757238 1011950568 /nfs/dbraw/zinc/95/05/68/1011950568.db2.gz SGLNMGVCOCAGAY-UHFFFAOYSA-N 2 3 407.606 3.620 20 0 HHADHP C[C@@H]1C[N@H+](Cc2ccccc2)CC[C@H]1NCc1ccccc1C[NH+]1CCC[C@@H]1CO ZINC000541917953 1012776836 /nfs/dbraw/zinc/77/68/36/1012776836.db2.gz IWYPUPGLARFMNX-LPPUWEFUSA-N 2 3 407.602 3.644 20 0 HHADHP C[C@@H]1C[N@@H+](Cc2ccccc2)CC[C@H]1NCc1ccccc1C[NH+]1CCC[C@@H]1CO ZINC000541917953 1012776854 /nfs/dbraw/zinc/77/68/54/1012776854.db2.gz IWYPUPGLARFMNX-LPPUWEFUSA-N 2 3 407.602 3.644 20 0 HHADHP C[C@@H]1C[NH+](Cc2ccccc2)CC[C@H]1NCc1ccccc1C[N@@H+]1CCC[C@@H]1CO ZINC000541917953 1012776873 /nfs/dbraw/zinc/77/68/73/1012776873.db2.gz IWYPUPGLARFMNX-LPPUWEFUSA-N 2 3 407.602 3.644 20 0 HHADHP C[C@@H]1C[NH+](Cc2ccccc2)CC[C@H]1NCc1ccccc1C[N@H+]1CCC[C@@H]1CO ZINC000541917953 1012776881 /nfs/dbraw/zinc/77/68/81/1012776881.db2.gz IWYPUPGLARFMNX-LPPUWEFUSA-N 2 3 407.602 3.644 20 0 HHADHP CN(c1ccccc1C[NH2+]C[C@H]1CCN(Cc2ccccc2)C1)C1CC[NH+](C)CC1 ZINC000475292509 996049832 /nfs/dbraw/zinc/04/98/32/996049832.db2.gz SPIYDNACKXJBBE-HSZRJFAPSA-N 2 3 406.618 3.829 20 0 HHADHP CN1CCCC[C@H]1CC[N@@H+]1CCCC2(CCCN(CC[C@@H]3CCCC[NH+]3C)C2)C1 ZINC000519481708 1008854828 /nfs/dbraw/zinc/85/48/28/1008854828.db2.gz WRJPVZYMHCDOJZ-JWDFLIAJSA-N 2 3 404.687 3.913 20 0 HHADHP CN1CCCC[C@H]1CC[N@H+]1CCCC2(CCCN(CC[C@@H]3CCCC[NH+]3C)C2)C1 ZINC000519481708 1008854842 /nfs/dbraw/zinc/85/48/42/1008854842.db2.gz WRJPVZYMHCDOJZ-JWDFLIAJSA-N 2 3 404.687 3.913 20 0 HHADHP CN1CCCC[C@H]1CC[NH+]1CCCC2(CCCN(CC[C@@H]3CCCC[N@@H+]3C)C2)C1 ZINC000519481708 1008854863 /nfs/dbraw/zinc/85/48/63/1008854863.db2.gz WRJPVZYMHCDOJZ-JWDFLIAJSA-N 2 3 404.687 3.913 20 0 HHADHP CN1CCCC[C@H]1CC[NH+]1CCCC2(CCCN(CC[C@@H]3CCCC[N@H+]3C)C2)C1 ZINC000519481708 1008854875 /nfs/dbraw/zinc/85/48/75/1008854875.db2.gz WRJPVZYMHCDOJZ-JWDFLIAJSA-N 2 3 404.687 3.913 20 0 HHADHP C[N@@H+]1CCN(CCC[NH2+]C2CCN(CCc3ccccc3)CC2)[C@@H](c2ccccc2)C1 ZINC000463132443 986098447 /nfs/dbraw/zinc/09/84/47/986098447.db2.gz OTZMJUDQSYJQBD-HHHXNRCGSA-N 2 3 420.645 3.662 20 0 HHADHP C[N@H+]1CCN(CCC[NH2+]C2CCN(CCc3ccccc3)CC2)[C@@H](c2ccccc2)C1 ZINC000463132443 986098460 /nfs/dbraw/zinc/09/84/60/986098460.db2.gz OTZMJUDQSYJQBD-HHHXNRCGSA-N 2 3 420.645 3.662 20 0 HHADHP C[C@@H]1C[N@H+](Cc2ccccc2)CC[C@H]1NCc1ccccc1C[NH+]1CCC(O)CC1 ZINC000484483045 996804336 /nfs/dbraw/zinc/80/43/36/996804336.db2.gz LGMQLXONEWKNEL-QFQXNSOFSA-N 2 3 407.602 3.644 20 0 HHADHP C[C@@H]1C[N@@H+](Cc2ccccc2)CC[C@H]1NCc1ccccc1C[NH+]1CCC(O)CC1 ZINC000484483045 996804346 /nfs/dbraw/zinc/80/43/46/996804346.db2.gz LGMQLXONEWKNEL-QFQXNSOFSA-N 2 3 407.602 3.644 20 0 HHADHP CCN1CCN([C@H](C)C[NH2+][C@@H](CCC[NH+]2CCC(C)CC2)c2ccc(F)cc2)CC1 ZINC000462879058 985803496 /nfs/dbraw/zinc/80/34/96/985803496.db2.gz PIGZLYRTOCSVRD-RDGATRHJSA-N 2 3 418.645 3.995 20 0 HHADHP CCN1CCN(C[C@H](C)C[NH2+][C@@H]2CCCC[C@@H]3C[N@H+](Cc4ccccc4)C[C@H]32)CC1 ZINC000552045266 1012064244 /nfs/dbraw/zinc/06/42/44/1012064244.db2.gz AZLQRFZRKLLQEB-VNSJUHMKSA-N 2 3 412.666 3.540 20 0 HHADHP CCN1CCN(C[C@H](C)C[NH2+][C@@H]2CCCC[C@@H]3C[N@@H+](Cc4ccccc4)C[C@H]32)CC1 ZINC000552045266 1012064258 /nfs/dbraw/zinc/06/42/58/1012064258.db2.gz AZLQRFZRKLLQEB-VNSJUHMKSA-N 2 3 412.666 3.540 20 0 HHADHP C[C@@H]1C[C@@H](NCc2ccc(C[NH+]3CCC(O)CC3)cc2)CC[N@@H+]1Cc1ccccc1 ZINC000463153211 986123979 /nfs/dbraw/zinc/12/39/79/986123979.db2.gz AUJQGDBIDVLFIR-BWKNWUBXSA-N 2 3 407.602 3.786 20 0 HHADHP C[C@@H]1C[C@@H](NCc2ccc(C[NH+]3CCC(O)CC3)cc2)CC[N@H+]1Cc1ccccc1 ZINC000463153211 986123984 /nfs/dbraw/zinc/12/39/84/986123984.db2.gz AUJQGDBIDVLFIR-BWKNWUBXSA-N 2 3 407.602 3.786 20 0 HHADHP CN(c1ccccc1C[NH2+]C[C@@H]1CCN(Cc2ccccc2)C1)C1CC[NH+](C)CC1 ZINC000475292511 996049960 /nfs/dbraw/zinc/04/99/60/996049960.db2.gz SPIYDNACKXJBBE-QHCPKHFHSA-N 2 3 406.618 3.829 20 0 HHADHP c1ccc(CN2CC[C@H](C[NH+]3CCCC3)C2)c(CN2CC[C@@H](C[NH+]3CCCC3)C2)c1 ZINC000489254697 999731241 /nfs/dbraw/zinc/73/12/41/999731241.db2.gz KRSWCEPNKVGPNU-PSWAGMNNSA-N 2 3 410.650 3.522 20 0 HHADHP c1cc(CN2CC[C@H](C[NH+]3CCCC3)C2)ccc1CN1CC[C@@H](C[NH+]2CCCC2)C1 ZINC000532967219 1007334745 /nfs/dbraw/zinc/33/47/45/1007334745.db2.gz NOCUCIYINSNBQT-WMPKNSHKSA-N 2 3 410.650 3.522 20 0 HHADHP C[C@H]1C[N@H+](Cc2ccccc2)CC[C@@H]1NCc1ccccc1C[NH+]1CCC(O)CC1 ZINC000484483044 996804909 /nfs/dbraw/zinc/80/49/09/996804909.db2.gz LGMQLXONEWKNEL-LVXARBLLSA-N 2 3 407.602 3.644 20 0 HHADHP C[C@H]1C[N@@H+](Cc2ccccc2)CC[C@@H]1NCc1ccccc1C[NH+]1CCC(O)CC1 ZINC000484483044 996804916 /nfs/dbraw/zinc/80/49/16/996804916.db2.gz LGMQLXONEWKNEL-LVXARBLLSA-N 2 3 407.602 3.644 20 0 HHADHP C[C@H](CCN1CC[C@@H]2[C@H](CCC[N@@H+]2C2CC2)C1)N1CC[C@H]2[C@H](CCC[NH+]2C2CC2)C1 ZINC000441392146 984227162 /nfs/dbraw/zinc/22/71/62/984227162.db2.gz IHMZBMJCBQAGSZ-ASMHQJABSA-N 2 3 414.682 3.662 20 0 HHADHP C[C@H](CCN1CC[C@@H]2[C@H](CCC[N@H+]2C2CC2)C1)N1CC[C@H]2[C@H](CCC[NH+]2C2CC2)C1 ZINC000441392146 984227165 /nfs/dbraw/zinc/22/71/65/984227165.db2.gz IHMZBMJCBQAGSZ-ASMHQJABSA-N 2 3 414.682 3.662 20 0 HHADHP C[C@H](CCN1CC[C@@H]2[C@H](CCC[NH+]2C2CC2)C1)N1CC[C@H]2[C@H](CCC[N@@H+]2C2CC2)C1 ZINC000441392146 984227171 /nfs/dbraw/zinc/22/71/71/984227171.db2.gz IHMZBMJCBQAGSZ-ASMHQJABSA-N 2 3 414.682 3.662 20 0 HHADHP C[C@H](CCN1CC[C@@H]2[C@H](CCC[NH+]2C2CC2)C1)N1CC[C@H]2[C@H](CCC[N@H+]2C2CC2)C1 ZINC000441392146 984227178 /nfs/dbraw/zinc/22/71/78/984227178.db2.gz IHMZBMJCBQAGSZ-ASMHQJABSA-N 2 3 414.682 3.662 20 0 HHADHP C[C@@H]1C[C@H](NCc2ccc(C[NH+]3CCC(O)CC3)cc2)CC[N@@H+]1Cc1ccccc1 ZINC000463153213 986124406 /nfs/dbraw/zinc/12/44/06/986124406.db2.gz AUJQGDBIDVLFIR-PXDATVDWSA-N 2 3 407.602 3.786 20 0 HHADHP C[C@@H]1C[C@H](NCc2ccc(C[NH+]3CCC(O)CC3)cc2)CC[N@H+]1Cc1ccccc1 ZINC000463153213 986124411 /nfs/dbraw/zinc/12/44/11/986124411.db2.gz AUJQGDBIDVLFIR-PXDATVDWSA-N 2 3 407.602 3.786 20 0 HHADHP CN1CCC2(CC1)C[C@@H]([NH2+]CC1CCN(c3cc[nH+]cc3)CC1)c1ccccc1O2 ZINC000537197955 1012616380 /nfs/dbraw/zinc/61/63/80/1012616380.db2.gz OGJLJDVCZCGHHU-HSZRJFAPSA-N 2 3 406.574 3.876 20 0 HHADHP O[C@@H]1CCC[C@@H]1N1CCC([NH2+][C@@H]2CCCC[C@H]3C[N@H+](Cc4ccccc4)C[C@H]32)CC1 ZINC000552275960 1012288876 /nfs/dbraw/zinc/28/88/76/1012288876.db2.gz GJFQBCSQDFWQKK-OJGLOBPSSA-N 2 3 411.634 3.645 20 0 HHADHP O[C@@H]1CCC[C@@H]1N1CCC([NH2+][C@@H]2CCCC[C@H]3C[N@@H+](Cc4ccccc4)C[C@H]32)CC1 ZINC000552275960 1012288888 /nfs/dbraw/zinc/28/88/88/1012288888.db2.gz GJFQBCSQDFWQKK-OJGLOBPSSA-N 2 3 411.634 3.645 20 0 HHADHP C[C@@H](CN1CC[C@@H]2[C@H](CCC[NH+]2C2CC2)C1)CN1CC[C@H]2[C@@H](CCC[N@@H+]2C2CC2)C1 ZINC000441394630 984228094 /nfs/dbraw/zinc/22/80/94/984228094.db2.gz PETJJFJWZXLTEB-RXWGSXCDSA-N 2 3 414.682 3.520 20 0 HHADHP C[C@@H](CN1CC[C@@H]2[C@H](CCC[NH+]2C2CC2)C1)CN1CC[C@H]2[C@@H](CCC[N@H+]2C2CC2)C1 ZINC000441394630 984228099 /nfs/dbraw/zinc/22/80/99/984228099.db2.gz PETJJFJWZXLTEB-RXWGSXCDSA-N 2 3 414.682 3.520 20 0 HHADHP C[C@@H](CN1CC[C@@H]2[C@H](CCC[N@@H+]2C2CC2)C1)CN1CC[C@H]2[C@@H](CCC[NH+]2C2CC2)C1 ZINC000441394630 984228105 /nfs/dbraw/zinc/22/81/05/984228105.db2.gz PETJJFJWZXLTEB-RXWGSXCDSA-N 2 3 414.682 3.520 20 0 HHADHP C[C@@H](CN1CC[C@@H]2[C@H](CCC[N@H+]2C2CC2)C1)CN1CC[C@H]2[C@@H](CCC[NH+]2C2CC2)C1 ZINC000441394630 984228112 /nfs/dbraw/zinc/22/81/12/984228112.db2.gz PETJJFJWZXLTEB-RXWGSXCDSA-N 2 3 414.682 3.520 20 0 HHADHP O[C@@H]1CCC[C@@H]1N1CCC([NH2+][C@@H]2CCCC[C@H]3C[N@H+](Cc4ccccc4)C[C@@H]32)CC1 ZINC000552275961 1012289925 /nfs/dbraw/zinc/28/99/25/1012289925.db2.gz GJFQBCSQDFWQKK-PDIHAJQMSA-N 2 3 411.634 3.645 20 0 HHADHP O[C@@H]1CCC[C@@H]1N1CCC([NH2+][C@@H]2CCCC[C@H]3C[N@@H+](Cc4ccccc4)C[C@@H]32)CC1 ZINC000552275961 1012289944 /nfs/dbraw/zinc/28/99/44/1012289944.db2.gz GJFQBCSQDFWQKK-PDIHAJQMSA-N 2 3 411.634 3.645 20 0 HHADHP O[C@@H]1CC[N@H+](Cc2ccccc2CN[C@@H]2CCC[C@H]3C[NH+](Cc4ccccc4)C[C@H]32)C1 ZINC000541915586 1012773623 /nfs/dbraw/zinc/77/36/23/1012773623.db2.gz RTAIOKZIVIBDEI-FICKONGGSA-N 2 3 419.613 3.644 20 0 HHADHP O[C@@H]1CC[N@@H+](Cc2ccccc2CN[C@@H]2CCC[C@H]3C[NH+](Cc4ccccc4)C[C@H]32)C1 ZINC000541915586 1012773636 /nfs/dbraw/zinc/77/36/36/1012773636.db2.gz RTAIOKZIVIBDEI-FICKONGGSA-N 2 3 419.613 3.644 20 0 HHADHP O[C@@H]1CC[NH+](Cc2ccccc2CN[C@@H]2CCC[C@H]3C[N@H+](Cc4ccccc4)C[C@H]32)C1 ZINC000541915586 1012773645 /nfs/dbraw/zinc/77/36/45/1012773645.db2.gz RTAIOKZIVIBDEI-FICKONGGSA-N 2 3 419.613 3.644 20 0 HHADHP O[C@@H]1CC[NH+](Cc2ccccc2CN[C@@H]2CCC[C@H]3C[N@@H+](Cc4ccccc4)C[C@H]32)C1 ZINC000541915586 1012773657 /nfs/dbraw/zinc/77/36/57/1012773657.db2.gz RTAIOKZIVIBDEI-FICKONGGSA-N 2 3 419.613 3.644 20 0 HHADHP C[C@H]1C[C@H](NCc2ccccc2C[NH+]2CCC(O)CC2)CC[N@@H+]1Cc1ccccc1 ZINC000513326813 1004913652 /nfs/dbraw/zinc/91/36/52/1004913652.db2.gz XHTMEJGLHUXJHV-SQJMNOBHSA-N 2 3 407.602 3.786 20 0 HHADHP C[C@H]1C[C@H](NCc2ccccc2C[NH+]2CCC(O)CC2)CC[N@H+]1Cc1ccccc1 ZINC000513326813 1004913655 /nfs/dbraw/zinc/91/36/55/1004913655.db2.gz XHTMEJGLHUXJHV-SQJMNOBHSA-N 2 3 407.602 3.786 20 0 HHADHP CCN1CCN(C[C@H](C)C[NH2+][C@@H]2CCCC[C@@H]3C[N@H+](Cc4ccccc4)C[C@@H]32)CC1 ZINC000552045265 1012063918 /nfs/dbraw/zinc/06/39/18/1012063918.db2.gz AZLQRFZRKLLQEB-URBBEOKESA-N 2 3 412.666 3.540 20 0 HHADHP CCN1CCN(C[C@H](C)C[NH2+][C@@H]2CCCC[C@@H]3C[N@@H+](Cc4ccccc4)C[C@@H]32)CC1 ZINC000552045265 1012063924 /nfs/dbraw/zinc/06/39/24/1012063924.db2.gz AZLQRFZRKLLQEB-URBBEOKESA-N 2 3 412.666 3.540 20 0 HHADHP CCN1CCN(C[C@H](C)C[NH2+][C@@H]2CCCC[C@H]3C[N@H+](Cc4ccccc4)C[C@@H]32)CC1 ZINC000552045264 1012064738 /nfs/dbraw/zinc/06/47/38/1012064738.db2.gz AZLQRFZRKLLQEB-HMNRDNJPSA-N 2 3 412.666 3.540 20 0 HHADHP CCN1CCN(C[C@H](C)C[NH2+][C@@H]2CCCC[C@H]3C[N@@H+](Cc4ccccc4)C[C@@H]32)CC1 ZINC000552045264 1012064754 /nfs/dbraw/zinc/06/47/54/1012064754.db2.gz AZLQRFZRKLLQEB-HMNRDNJPSA-N 2 3 412.666 3.540 20 0 HHADHP O[C@@H]1CC[N@H+](Cc2ccccc2CN[C@@H]2CCC[C@H]3C[NH+](Cc4ccccc4)C[C@@H]32)C1 ZINC000541915589 1012773903 /nfs/dbraw/zinc/77/39/03/1012773903.db2.gz RTAIOKZIVIBDEI-YYGZZXRFSA-N 2 3 419.613 3.644 20 0 HHADHP O[C@@H]1CC[N@@H+](Cc2ccccc2CN[C@@H]2CCC[C@H]3C[NH+](Cc4ccccc4)C[C@@H]32)C1 ZINC000541915589 1012773920 /nfs/dbraw/zinc/77/39/20/1012773920.db2.gz RTAIOKZIVIBDEI-YYGZZXRFSA-N 2 3 419.613 3.644 20 0 HHADHP O[C@@H]1CC[NH+](Cc2ccccc2CN[C@@H]2CCC[C@H]3C[N@H+](Cc4ccccc4)C[C@@H]32)C1 ZINC000541915589 1012773926 /nfs/dbraw/zinc/77/39/26/1012773926.db2.gz RTAIOKZIVIBDEI-YYGZZXRFSA-N 2 3 419.613 3.644 20 0 HHADHP O[C@@H]1CC[NH+](Cc2ccccc2CN[C@@H]2CCC[C@H]3C[N@@H+](Cc4ccccc4)C[C@@H]32)C1 ZINC000541915589 1012773943 /nfs/dbraw/zinc/77/39/43/1012773943.db2.gz RTAIOKZIVIBDEI-YYGZZXRFSA-N 2 3 419.613 3.644 20 0 HHADHP O[C@@H]1CC[N@H+](Cc2ccccc2CN[C@@H]2CCC[C@@H]3C[NH+](Cc4ccccc4)C[C@H]32)C1 ZINC000541915587 1012774220 /nfs/dbraw/zinc/77/42/20/1012774220.db2.gz RTAIOKZIVIBDEI-FPCALVHFSA-N 2 3 419.613 3.644 20 0 HHADHP O[C@@H]1CC[N@@H+](Cc2ccccc2CN[C@@H]2CCC[C@@H]3C[NH+](Cc4ccccc4)C[C@H]32)C1 ZINC000541915587 1012774230 /nfs/dbraw/zinc/77/42/30/1012774230.db2.gz RTAIOKZIVIBDEI-FPCALVHFSA-N 2 3 419.613 3.644 20 0 HHADHP O[C@@H]1CC[NH+](Cc2ccccc2CN[C@@H]2CCC[C@@H]3C[N@H+](Cc4ccccc4)C[C@H]32)C1 ZINC000541915587 1012774244 /nfs/dbraw/zinc/77/42/44/1012774244.db2.gz RTAIOKZIVIBDEI-FPCALVHFSA-N 2 3 419.613 3.644 20 0 HHADHP O[C@@H]1CC[NH+](Cc2ccccc2CN[C@@H]2CCC[C@@H]3C[N@@H+](Cc4ccccc4)C[C@H]32)C1 ZINC000541915587 1012774256 /nfs/dbraw/zinc/77/42/56/1012774256.db2.gz RTAIOKZIVIBDEI-FPCALVHFSA-N 2 3 419.613 3.644 20 0 HHADHP CN(c1ccccc1C[N@H+]1C[C@H]2CN(Cc3ccccc3)C[C@H]2C1)C1CC[NH+](C)CC1 ZINC000475346573 996081507 /nfs/dbraw/zinc/08/15/07/996081507.db2.gz CWLJLVOVJAZQEA-PLQXJYEYSA-N 2 3 418.629 3.781 20 0 HHADHP CN(c1ccccc1C[N@@H+]1C[C@H]2CN(Cc3ccccc3)C[C@H]2C1)C1CC[NH+](C)CC1 ZINC000475346573 996081515 /nfs/dbraw/zinc/08/15/15/996081515.db2.gz CWLJLVOVJAZQEA-PLQXJYEYSA-N 2 3 418.629 3.781 20 0 HHADHP O[C@@H]1CC[N@H+](Cc2ccccc2CN[C@@H]2CCC[C@@H]3C[NH+](Cc4ccccc4)C[C@@H]32)C1 ZINC000541915588 1012772853 /nfs/dbraw/zinc/77/28/53/1012772853.db2.gz RTAIOKZIVIBDEI-JVYGEBFASA-N 2 3 419.613 3.644 20 0 HHADHP O[C@@H]1CC[N@@H+](Cc2ccccc2CN[C@@H]2CCC[C@@H]3C[NH+](Cc4ccccc4)C[C@@H]32)C1 ZINC000541915588 1012772871 /nfs/dbraw/zinc/77/28/71/1012772871.db2.gz RTAIOKZIVIBDEI-JVYGEBFASA-N 2 3 419.613 3.644 20 0 HHADHP O[C@@H]1CC[NH+](Cc2ccccc2CN[C@@H]2CCC[C@@H]3C[N@H+](Cc4ccccc4)C[C@@H]32)C1 ZINC000541915588 1012772889 /nfs/dbraw/zinc/77/28/89/1012772889.db2.gz RTAIOKZIVIBDEI-JVYGEBFASA-N 2 3 419.613 3.644 20 0 HHADHP O[C@@H]1CC[NH+](Cc2ccccc2CN[C@@H]2CCC[C@@H]3C[N@@H+](Cc4ccccc4)C[C@@H]32)C1 ZINC000541915588 1012772908 /nfs/dbraw/zinc/77/29/08/1012772908.db2.gz RTAIOKZIVIBDEI-JVYGEBFASA-N 2 3 419.613 3.644 20 0 HHADHP C[C@@H](CN1CC[C@@H]2[C@H](CCC[NH+]2C2CC2)C1)CN1CC[C@@H]2[C@@H](CCC[N@@H+]2C2CC2)C1 ZINC000441394629 984228056 /nfs/dbraw/zinc/22/80/56/984228056.db2.gz PETJJFJWZXLTEB-NCJHWLKWSA-N 2 3 414.682 3.520 20 0 HHADHP C[C@@H](CN1CC[C@@H]2[C@H](CCC[NH+]2C2CC2)C1)CN1CC[C@@H]2[C@@H](CCC[N@H+]2C2CC2)C1 ZINC000441394629 984228061 /nfs/dbraw/zinc/22/80/61/984228061.db2.gz PETJJFJWZXLTEB-NCJHWLKWSA-N 2 3 414.682 3.520 20 0 HHADHP C[C@@H](CN1CC[C@@H]2[C@H](CCC[N@@H+]2C2CC2)C1)CN1CC[C@@H]2[C@@H](CCC[NH+]2C2CC2)C1 ZINC000441394629 984228065 /nfs/dbraw/zinc/22/80/65/984228065.db2.gz PETJJFJWZXLTEB-NCJHWLKWSA-N 2 3 414.682 3.520 20 0 HHADHP C[C@@H](CN1CC[C@@H]2[C@H](CCC[N@H+]2C2CC2)C1)CN1CC[C@@H]2[C@@H](CCC[NH+]2C2CC2)C1 ZINC000441394629 984228076 /nfs/dbraw/zinc/22/80/76/984228076.db2.gz PETJJFJWZXLTEB-NCJHWLKWSA-N 2 3 414.682 3.520 20 0 HHADHP O[C@@H]1CCC[C@@H]1N1CCC([NH2+][C@@H]2CCCC[C@@H]3C[N@H+](Cc4ccccc4)C[C@H]32)CC1 ZINC000552275959 1012289744 /nfs/dbraw/zinc/28/97/44/1012289744.db2.gz GJFQBCSQDFWQKK-KPJVPSPYSA-N 2 3 411.634 3.645 20 0 HHADHP O[C@@H]1CCC[C@@H]1N1CCC([NH2+][C@@H]2CCCC[C@@H]3C[N@@H+](Cc4ccccc4)C[C@H]32)CC1 ZINC000552275959 1012289750 /nfs/dbraw/zinc/28/97/50/1012289750.db2.gz GJFQBCSQDFWQKK-KPJVPSPYSA-N 2 3 411.634 3.645 20 0 HHADHP C[C@@H]1C[N@H+](Cc2ccccc2)CC[C@@H]1NCc1ccccc1C[NH+]1CCC[C@@H]1CO ZINC000541917955 1012776001 /nfs/dbraw/zinc/77/60/01/1012776001.db2.gz IWYPUPGLARFMNX-QGDZQMKYSA-N 2 3 407.602 3.644 20 0 HHADHP C[C@@H]1C[N@@H+](Cc2ccccc2)CC[C@@H]1NCc1ccccc1C[NH+]1CCC[C@@H]1CO ZINC000541917955 1012776008 /nfs/dbraw/zinc/77/60/08/1012776008.db2.gz IWYPUPGLARFMNX-QGDZQMKYSA-N 2 3 407.602 3.644 20 0 HHADHP C[C@@H]1C[NH+](Cc2ccccc2)CC[C@@H]1NCc1ccccc1C[N@@H+]1CCC[C@@H]1CO ZINC000541917955 1012776024 /nfs/dbraw/zinc/77/60/24/1012776024.db2.gz IWYPUPGLARFMNX-QGDZQMKYSA-N 2 3 407.602 3.644 20 0 HHADHP C[C@@H]1C[NH+](Cc2ccccc2)CC[C@@H]1NCc1ccccc1C[N@H+]1CCC[C@@H]1CO ZINC000541917955 1012776037 /nfs/dbraw/zinc/77/60/37/1012776037.db2.gz IWYPUPGLARFMNX-QGDZQMKYSA-N 2 3 407.602 3.644 20 0 HHADHP C[C@@H]1C[N@H+](Cc2ccccc2)CC[C@@H]1NCc1ccccc1C[NH+]1CCC(O)CC1 ZINC000484483046 996804741 /nfs/dbraw/zinc/80/47/41/996804741.db2.gz LGMQLXONEWKNEL-RLWLMLJZSA-N 2 3 407.602 3.644 20 0 HHADHP C[C@@H]1C[N@@H+](Cc2ccccc2)CC[C@@H]1NCc1ccccc1C[NH+]1CCC(O)CC1 ZINC000484483046 996804753 /nfs/dbraw/zinc/80/47/53/996804753.db2.gz LGMQLXONEWKNEL-RLWLMLJZSA-N 2 3 407.602 3.644 20 0 HHADHP C[C@@H]1C[C@@H](NCc2ccccc2C[NH+]2CCC(O)CC2)CC[N@@H+]1Cc1ccccc1 ZINC000513326810 1004913592 /nfs/dbraw/zinc/91/35/92/1004913592.db2.gz XHTMEJGLHUXJHV-BWKNWUBXSA-N 2 3 407.602 3.786 20 0 HHADHP C[C@@H]1C[C@@H](NCc2ccccc2C[NH+]2CCC(O)CC2)CC[N@H+]1Cc1ccccc1 ZINC000513326810 1004913594 /nfs/dbraw/zinc/91/35/94/1004913594.db2.gz XHTMEJGLHUXJHV-BWKNWUBXSA-N 2 3 407.602 3.786 20 0 HHADHP C[C@@H]1C[N@H+](Cc2ccccc2)CC[C@H]1NCc1ccccc1C[NH+]1CCC[C@H]1CO ZINC000541917956 1012776368 /nfs/dbraw/zinc/77/63/68/1012776368.db2.gz IWYPUPGLARFMNX-QGUKFAFCSA-N 2 3 407.602 3.644 20 0 HHADHP C[C@@H]1C[N@@H+](Cc2ccccc2)CC[C@H]1NCc1ccccc1C[NH+]1CCC[C@H]1CO ZINC000541917956 1012776382 /nfs/dbraw/zinc/77/63/82/1012776382.db2.gz IWYPUPGLARFMNX-QGUKFAFCSA-N 2 3 407.602 3.644 20 0 HHADHP C[C@@H]1C[NH+](Cc2ccccc2)CC[C@H]1NCc1ccccc1C[N@@H+]1CCC[C@H]1CO ZINC000541917956 1012776394 /nfs/dbraw/zinc/77/63/94/1012776394.db2.gz IWYPUPGLARFMNX-QGUKFAFCSA-N 2 3 407.602 3.644 20 0 HHADHP C[C@@H]1C[NH+](Cc2ccccc2)CC[C@H]1NCc1ccccc1C[N@H+]1CCC[C@H]1CO ZINC000541917956 1012776402 /nfs/dbraw/zinc/77/64/02/1012776402.db2.gz IWYPUPGLARFMNX-QGUKFAFCSA-N 2 3 407.602 3.644 20 0 HHADHP CCN1CCN([C@H](C)C[NH2+][C@H](CCC[NH+]2CCC(C)CC2)c2ccc(F)cc2)CC1 ZINC000462879057 985804241 /nfs/dbraw/zinc/80/42/41/985804241.db2.gz PIGZLYRTOCSVRD-RCZVLFRGSA-N 2 3 418.645 3.995 20 0 HHADHP C[N@@H+]1CCN(CCC[NH2+]C2CCN(CCc3ccccc3)CC2)[C@H](c2ccccc2)C1 ZINC000463132444 986098345 /nfs/dbraw/zinc/09/83/45/986098345.db2.gz OTZMJUDQSYJQBD-MHZLTWQESA-N 2 3 420.645 3.662 20 0 HHADHP C[N@H+]1CCN(CCC[NH2+]C2CCN(CCc3ccccc3)CC2)[C@H](c2ccccc2)C1 ZINC000463132444 986098361 /nfs/dbraw/zinc/09/83/61/986098361.db2.gz OTZMJUDQSYJQBD-MHZLTWQESA-N 2 3 420.645 3.662 20 0 HHADHP CN1CCC2(CC1)C[C@H]([NH2+]CC1CCN(c3cc[nH+]cc3)CC1)c1ccccc1O2 ZINC000537197956 1012616027 /nfs/dbraw/zinc/61/60/27/1012616027.db2.gz OGJLJDVCZCGHHU-QHCPKHFHSA-N 2 3 406.574 3.876 20 0 HHADHP C[C@H](CCN1CC[C@@H]2[C@H](CCC[N@@H+]2C2CC2)C1)N1CC[C@@H]2[C@H](CCC[NH+]2C2CC2)C1 ZINC000441392149 984226579 /nfs/dbraw/zinc/22/65/79/984226579.db2.gz IHMZBMJCBQAGSZ-YVIAOSTFSA-N 2 3 414.682 3.662 20 0 HHADHP C[C@H](CCN1CC[C@@H]2[C@H](CCC[N@H+]2C2CC2)C1)N1CC[C@@H]2[C@H](CCC[NH+]2C2CC2)C1 ZINC000441392149 984226584 /nfs/dbraw/zinc/22/65/84/984226584.db2.gz IHMZBMJCBQAGSZ-YVIAOSTFSA-N 2 3 414.682 3.662 20 0 HHADHP C[C@H](CCN1CC[C@@H]2[C@H](CCC[NH+]2C2CC2)C1)N1CC[C@@H]2[C@H](CCC[N@@H+]2C2CC2)C1 ZINC000441392149 984226592 /nfs/dbraw/zinc/22/65/92/984226592.db2.gz IHMZBMJCBQAGSZ-YVIAOSTFSA-N 2 3 414.682 3.662 20 0 HHADHP C[C@H](CCN1CC[C@@H]2[C@H](CCC[NH+]2C2CC2)C1)N1CC[C@@H]2[C@H](CCC[N@H+]2C2CC2)C1 ZINC000441392149 984226598 /nfs/dbraw/zinc/22/65/98/984226598.db2.gz IHMZBMJCBQAGSZ-YVIAOSTFSA-N 2 3 414.682 3.662 20 0 HHADHP C[C@H]1C[C@@H](NCc2ccc(C[NH+]3CCC(O)CC3)cc2)CC[N@@H+]1Cc1ccccc1 ZINC000463153212 986124111 /nfs/dbraw/zinc/12/41/11/986124111.db2.gz AUJQGDBIDVLFIR-OFVILXPXSA-N 2 3 407.602 3.786 20 0 HHADHP C[C@H]1C[C@@H](NCc2ccc(C[NH+]3CCC(O)CC3)cc2)CC[N@H+]1Cc1ccccc1 ZINC000463153212 986124125 /nfs/dbraw/zinc/12/41/25/986124125.db2.gz AUJQGDBIDVLFIR-OFVILXPXSA-N 2 3 407.602 3.786 20 0 HHADHP CCN1CCN([C@@H](C)C[NH2+][C@H](CCC[NH+]2CCC(C)CC2)c2ccc(F)cc2)CC1 ZINC000462879059 985804072 /nfs/dbraw/zinc/80/40/72/985804072.db2.gz PIGZLYRTOCSVRD-WIOPSUGQSA-N 2 3 418.645 3.995 20 0 HHADHP C[C@H]1C[C@H](NCc2ccc(C[NH+]3CCC(O)CC3)cc2)CC[N@@H+]1Cc1ccccc1 ZINC000463153214 986124300 /nfs/dbraw/zinc/12/43/00/986124300.db2.gz AUJQGDBIDVLFIR-SQJMNOBHSA-N 2 3 407.602 3.786 20 0 HHADHP C[C@H]1C[C@H](NCc2ccc(C[NH+]3CCC(O)CC3)cc2)CC[N@H+]1Cc1ccccc1 ZINC000463153214 986124309 /nfs/dbraw/zinc/12/43/09/986124309.db2.gz AUJQGDBIDVLFIR-SQJMNOBHSA-N 2 3 407.602 3.786 20 0 HHADHP C[C@@H]1C[C@H](NCc2ccccc2C[NH+]2CCC(O)CC2)CC[N@@H+]1Cc1ccccc1 ZINC000513326812 1004913456 /nfs/dbraw/zinc/91/34/56/1004913456.db2.gz XHTMEJGLHUXJHV-PXDATVDWSA-N 2 3 407.602 3.786 20 0 HHADHP C[C@@H]1C[C@H](NCc2ccccc2C[NH+]2CCC(O)CC2)CC[N@H+]1Cc1ccccc1 ZINC000513326812 1004913465 /nfs/dbraw/zinc/91/34/65/1004913465.db2.gz XHTMEJGLHUXJHV-PXDATVDWSA-N 2 3 407.602 3.786 20 0 HHADHP