smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(OC)c([N+]2=C3SCCCN3[C@](O)(c3ccc(F)cc3)C2)c1 ZINC000002965867 203978107 /nfs/dbraw/zinc/97/81/07/203978107.db2.gz AGNAARCSRVWCHN-HXUWFJFHSA-N 1 0 389.472 3.014 50 10 GGCARO COc1ccc([C@@]2(O)C[N+](c3ccccc3OC)=C3SCCCN32)c(F)c1 ZINC000004086740 204026170 /nfs/dbraw/zinc/02/61/70/204026170.db2.gz IZNCSXPSXNRJHV-FQEVSTJZSA-N 1 0 389.472 3.014 50 10 GGCARO Cc1cccc([N+]2=C3SCCCN3[C@@](O)(c3ccc([N+](=O)[O-])cc3)C2)c1C ZINC000004086753 204026566 /nfs/dbraw/zinc/02/65/66/204026566.db2.gz GMBGKVSQFDJNGY-FQEVSTJZSA-N 1 0 384.481 3.382 50 10 GGCARO COc1cc(C2=NN3[C@H](C2)c2ccccc2OC32CC[NH+](C)CC2)ccc1O ZINC000004812357 204077630 /nfs/dbraw/zinc/07/76/30/204077630.db2.gz KMZDBUVQRWIWFK-GOSISDBHSA-N 1 0 379.460 3.366 50 10 GGCARO COc1ccccc1OCC(=O)NC[C@@H](c1ccc(N(C)C)cc1)[NH+]1CCCC1 ZINC000005098127 204110855 /nfs/dbraw/zinc/11/08/55/204110855.db2.gz XLZMVMRYSNWJQJ-FQEVSTJZSA-N 1 0 397.519 3.093 50 10 GGCARO CCN(CC)c1ccc(C[NH2+]CCSc2nnnn2-c2ccccc2)cc1 ZINC000008723277 204286610 /nfs/dbraw/zinc/28/66/10/204286610.db2.gz IOMUSKBAVCOYNX-UHFFFAOYSA-N 1 0 382.537 3.390 50 10 GGCARO C[C@@H]1CN(C(=O)[C@H]2CC23CC[NH+](Cc2cc(Cl)ccc2O)CC3)C[C@H](C)O1 ZINC000011783581 204352733 /nfs/dbraw/zinc/35/27/33/204352733.db2.gz QYMUVGDJEJMICB-RVKKMQEKSA-N 1 0 392.927 3.284 50 10 GGCARO C[C@@H]1CN(C(=O)[C@@H]2CC23CC[NH+](Cc2cc(Cl)ccc2O)CC3)C[C@H](C)O1 ZINC000011783580 204353337 /nfs/dbraw/zinc/35/33/37/204353337.db2.gz QYMUVGDJEJMICB-DAYGRLMNSA-N 1 0 392.927 3.284 50 10 GGCARO COc1ccc(N2CC[NH+](C[C@@H](O)COc3ccc(Cl)c(C)c3)CC2)cc1 ZINC000019901752 204692535 /nfs/dbraw/zinc/69/25/35/204692535.db2.gz YLUFUTAUTMZBKO-GOSISDBHSA-N 1 0 390.911 3.219 50 10 GGCARO COc1ccc(O)c(C[N@@H+]2CCC[C@H](N3CCN(c4ccccc4)CC3)C2)c1 ZINC000020385133 204714344 /nfs/dbraw/zinc/71/43/44/204714344.db2.gz HAOHFCSWTHJYST-NRFANRHFSA-N 1 0 381.520 3.187 50 10 GGCARO C[C@@H](Oc1ccccc1Cl)C(=O)NCc1ccc(N2CC[NH+](C)CC2)cc1 ZINC000072139232 205308177 /nfs/dbraw/zinc/30/81/77/205308177.db2.gz OQSRHPMEVQENKQ-MRXNPFEDSA-N 1 0 387.911 3.176 50 10 GGCARO COc1ccc(N2CC[N@H+](C[C@H](O)c3c[nH]c4ccc(OC)cc43)C[C@H]2C)cc1 ZINC000095483316 136179713 /nfs/dbraw/zinc/17/97/13/136179713.db2.gz CBRDUXXEIWYHQP-MWTRTKDXSA-N 1 0 395.503 3.429 50 10 GGCARO COc1ccc(N2CC[NH+](C[C@H](O)CO[C@H]3C[C@@H](C)CC(C)(C)C3)CC2)cc1 ZINC000020347304 136202441 /nfs/dbraw/zinc/20/24/41/136202441.db2.gz UBJHMGJIUMQJAG-CBQOVEMMSA-N 1 0 390.568 3.410 50 10 GGCARO COc1ccc(N2CC[NH+](CCc3cc(OC)c(OC)c(OC)c3)CC2)cc1 ZINC000039943764 536698500 /nfs/dbraw/zinc/69/85/00/536698500.db2.gz TWSSQGXDTFFWLH-UHFFFAOYSA-N 1 0 386.492 3.086 50 10 GGCARO C[C@@H]1C[NH+](C2CCN(Cc3cc(Br)ccc3O)CC2)C[C@@H](C)O1 ZINC000019888870 564303891 /nfs/dbraw/zinc/30/38/91/564303891.db2.gz JSYFTNHIHRBLSW-ZIAGYGMSSA-N 1 0 383.330 3.228 50 10 GGCARO C[C@H]1C[NH+](C2CCN(Cc3cc(Br)ccc3O)CC2)C[C@H](C)O1 ZINC000019888874 564304426 /nfs/dbraw/zinc/30/44/26/564304426.db2.gz JSYFTNHIHRBLSW-KBPBESRZSA-N 1 0 383.330 3.228 50 10 GGCARO COc1ccc(N2CC[NH+](C[C@H](O)COc3ccc(Cl)c(C)c3)CC2)cc1 ZINC000019901754 570228762 /nfs/dbraw/zinc/22/87/62/570228762.db2.gz YLUFUTAUTMZBKO-SFHVURJKSA-N 1 0 390.911 3.219 50 10 GGCARO COc1ccc(N2CC[NH+](C[C@H](O)COCc3ccc(Cl)cc3)CC2)cc1 ZINC000020109684 570240192 /nfs/dbraw/zinc/24/01/92/570240192.db2.gz SOYAEYOGFIIAGA-FQEVSTJZSA-N 1 0 390.911 3.048 50 10 GGCARO COc1ccc(N2CCN([C@@H]3CCC[N@H+](Cc4cccc(O)c4)C3)CC2)cc1 ZINC000020203980 570247509 /nfs/dbraw/zinc/24/75/09/570247509.db2.gz ALHRJIVUTDDCJZ-OAQYLSRUSA-N 1 0 381.520 3.187 50 10 GGCARO O=C1N=C(N2CC[N@@H+]3CCC[C@H]3C2)S/C1=C/c1ccc(OC(F)F)cc1 ZINC000020607841 570271561 /nfs/dbraw/zinc/27/15/61/570271561.db2.gz WFMXFDMGFZPEMN-LERPTODRSA-N 1 0 379.432 3.038 50 10 GGCARO Cn1cc(CNC(=O)c2ccc([C@@H]3CCC[N@@H+]3Cc3ccccc3O)s2)cn1 ZINC000020906086 570283720 /nfs/dbraw/zinc/28/37/20/570283720.db2.gz MIWZOCYLDDGJHC-KRWDZBQOSA-N 1 0 396.516 3.454 50 10 GGCARO COc1ccc(C[N@@H+]2CCC[C@@H](N3CCN(c4ccc(OC)cc4)CC3)C2)cc1 ZINC000020998608 570287012 /nfs/dbraw/zinc/28/70/12/570287012.db2.gz DQPFVUPWHUSKNI-JOCHJYFZSA-N 1 0 395.547 3.490 50 10 GGCARO CN(C)c1ccc(C(O)(c2ccc(N(C)C)cc2)[C@@H]2C[NH+]3CCC2CC3)cc1 ZINC000000762970 570319321 /nfs/dbraw/zinc/31/93/21/570319321.db2.gz YLDYJXAELHVCHQ-HSZRJFAPSA-N 1 0 379.548 3.396 50 10 GGCARO CN(C)c1ccc(C(O)(c2ccc(N(C)C)cc2)[C@H]2C[NH+]3CCC2CC3)cc1 ZINC000000762969 570319417 /nfs/dbraw/zinc/31/94/17/570319417.db2.gz YLDYJXAELHVCHQ-QHCPKHFHSA-N 1 0 379.548 3.396 50 10 GGCARO COc1ccc(N2CCN([C@@H]3CCC[N@H+](Cc4cnc(C)s4)C3)CC2)cc1 ZINC000023375211 570322153 /nfs/dbraw/zinc/32/21/53/570322153.db2.gz LSKLWNIPEZIFJV-LJQANCHMSA-N 1 0 386.565 3.247 50 10 GGCARO COc1cccc(C[N@@H+]2CCC[C@H](N3CCN(c4ccccc4F)CC3)C2)c1O ZINC000023375201 570358444 /nfs/dbraw/zinc/35/84/44/570358444.db2.gz SDHOCEMTQPDYFU-IBGZPJMESA-N 1 0 399.510 3.327 50 10 GGCARO CN(C)c1ccc([C@H](CNC(=O)c2cc([N+](=O)[O-])ccc2Cl)[NH+](C)C)cc1 ZINC000005097697 570417181 /nfs/dbraw/zinc/41/71/81/570417181.db2.gz GHXHKRAFYHYOIT-SFHVURJKSA-N 1 0 390.871 3.347 50 10 GGCARO Cc1ccc(C)c([N+]2=C3SCCCN3[C@](O)(c3ccc4c(c3)OCCO4)C2)c1 ZINC000002965856 570525415 /nfs/dbraw/zinc/52/54/15/570525415.db2.gz XLLXRHZRFRXBHK-JOCHJYFZSA-N 1 0 397.520 3.245 50 10 GGCARO CCOc1ccc([N+]2=C3SCCCN3[C@@](O)(c3ccc(OC)cc3)C2)cc1 ZINC000002965969 570525426 /nfs/dbraw/zinc/52/54/26/570525426.db2.gz GKTUKNYCTCIESK-NRFANRHFSA-N 1 0 385.509 3.265 50 10 GGCARO O=C(NCc1ccc(N2CCOCC2)cc1)c1ccc(C[NH+]2CCCC2)cc1 ZINC000010113439 570566052 /nfs/dbraw/zinc/56/60/52/570566052.db2.gz CSBNFGRGQZRICK-UHFFFAOYSA-N 1 0 379.504 3.049 50 10 GGCARO COc1ccc2c3c(n(CCC[NH+](C)C)c(=O)c2c1OC)-c1ccccc1C3=O ZINC000524731961 570766840 /nfs/dbraw/zinc/76/68/40/570766840.db2.gz QTLYBVCCVCBBOI-UHFFFAOYSA-N 1 0 392.455 3.182 50 10 biogenic GGCARO O=C(NCc1ccc(N2CCOCC2)cc1)c1ccc(C[NH+]2CCCCC2)cc1 ZINC000013670236 570770391 /nfs/dbraw/zinc/77/03/91/570770391.db2.gz ZGVFTTIAAWXEDD-UHFFFAOYSA-N 1 0 393.531 3.439 50 10 GGCARO COc1ccc([C@@]2(O)C[N+](c3cc(C)ccc3C)=C3SCCCN32)cc1OC ZINC000013809808 570791176 /nfs/dbraw/zinc/79/11/76/570791176.db2.gz HKDJTIHDSXLDKN-QFIPXVFZSA-N 1 0 399.536 3.491 50 10 GGCARO COc1ccc(C[NH2+][C@@H]2COc3c(cccc3OC)C2)cc1Cn1cccn1 ZINC000015074284 570878388 /nfs/dbraw/zinc/87/83/88/570878388.db2.gz DHMYPCPDDNFFEZ-IBGZPJMESA-N 1 0 379.460 3.042 50 10 GGCARO COc1ccc(N2CC[N@H+](C[C@@H](O)c3c[nH]c4ccc(OC)cc43)C[C@H]2C)cc1 ZINC000033352760 570994476 /nfs/dbraw/zinc/99/44/76/570994476.db2.gz CBRDUXXEIWYHQP-WAIKUNEKSA-N 1 0 395.503 3.429 50 10 GGCARO COc1ccc(CC(=O)NC[C@H](c2ccc3c(c2)CCN3C)[NH+]2CCCC2)cc1 ZINC000008963201 1398850769 /nfs/dbraw/zinc/85/07/69/1398850769.db2.gz UZAZRNIBXYQQRG-HSZRJFAPSA-N 1 0 393.531 3.183 50 10 GGCARO CN1CCc2cc([C@@H](CNC(=O)COc3ccccc3F)[NH+]3CCCC3)ccc21 ZINC000008963395 1398850784 /nfs/dbraw/zinc/85/07/84/1398850784.db2.gz DDGIYVRGFJBZFR-OAQYLSRUSA-N 1 0 397.494 3.150 50 10 GGCARO CN1CCc2cc([C@H](CNC(=O)COc3ccccc3F)[NH+]3CCCC3)ccc21 ZINC000008963396 1398850844 /nfs/dbraw/zinc/85/08/44/1398850844.db2.gz DDGIYVRGFJBZFR-NRFANRHFSA-N 1 0 397.494 3.150 50 10 GGCARO O=C(NC1CC1)C1CC[NH+](C2CCN(Cc3cc(Cl)ccc3O)CC2)CC1 ZINC000012717271 1399055308 /nfs/dbraw/zinc/05/53/08/1399055308.db2.gz JNNDOJVKZVDFFW-UHFFFAOYSA-N 1 0 391.943 3.001 50 10 GGCARO COc1ccc(O)c(C[N@@H+]2CCC[C@@H](N3CCN(c4ccc(F)cc4)CC3)C2)c1 ZINC000020779484 1399352926 /nfs/dbraw/zinc/35/29/26/1399352926.db2.gz MAUNNDJWKVEGLU-OAQYLSRUSA-N 1 0 399.510 3.327 50 10 GGCARO CCCc1ccc(OC[C@@H](O)C[NH+]2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000020807119 1399353742 /nfs/dbraw/zinc/35/37/42/1399353742.db2.gz PAYUOFDMBSMDOU-NRFANRHFSA-N 1 0 384.520 3.210 50 10 GGCARO Cc1ccc(C(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CC[NH+](C)CC2)cc1C ZINC000022589252 1399480685 /nfs/dbraw/zinc/48/06/85/1399480685.db2.gz YLVMZEJOBLZULE-QHCPKHFHSA-N 1 0 394.563 3.088 50 10 GGCARO CC[NH+]1CCC2(CC1)Oc1ccccc1[C@@H]1CC(c3cc(O)ccc3O)=NN12 ZINC000010214223 206374261 /nfs/dbraw/zinc/37/42/61/206374261.db2.gz MFJCOXNASBANBM-IBGZPJMESA-N 1 0 379.460 3.453 50 10 GGCARO CCc1ccc([N+]2=C3SCCCN3[C@@](O)(c3ccc([N+](=O)[O-])cc3)C2)cc1 ZINC000002684415 206428742 /nfs/dbraw/zinc/42/87/42/206428742.db2.gz METSKVZPIRYVNF-FQEVSTJZSA-N 1 0 384.481 3.328 50 10 GGCARO COc1ccc([C@@]2(O)C[N+](c3cccc(C)c3C)=C3SCCCN32)cc1OC ZINC000017135697 207086919 /nfs/dbraw/zinc/08/69/19/207086919.db2.gz FVFDGQSEZIKZKB-QFIPXVFZSA-N 1 0 399.536 3.491 50 10 GGCARO CCCCn1c(C)c(C(=O)OCC)c2c1ccc(O)c2C[NH+]1CCN(C)CC1 ZINC000019372266 207119923 /nfs/dbraw/zinc/11/99/23/207119923.db2.gz UJWSRLRJLUNLAT-UHFFFAOYSA-N 1 0 387.524 3.380 50 10 GGCARO CC[NH+]1CCN(Cc2c3c(ccc2O)oc(C)c3C(=O)NC2CCCC2)CC1 ZINC000019794029 207163297 /nfs/dbraw/zinc/16/32/97/207163297.db2.gz OZDRHMOOYPCCNI-UHFFFAOYSA-N 1 0 385.508 3.257 50 10 GGCARO COc1ccccc1N1CCN([C@H]2CCC[N@H+](Cc3ccccc3O)C2)CC1 ZINC000020350947 207188997 /nfs/dbraw/zinc/18/89/97/207188997.db2.gz MBRBBFFMDCWBPC-FQEVSTJZSA-N 1 0 381.520 3.187 50 10 GGCARO CN(C)c1ccc([C@H](CNC(=O)c2cc(-c3ccccc3)on2)[NH+](C)C)cc1 ZINC000032593718 207397577 /nfs/dbraw/zinc/39/75/77/207397577.db2.gz LHMRROJDTYKDSU-FQEVSTJZSA-N 1 0 378.476 3.440 50 10 GGCARO CC[NH+]1CCC2(CC1)N=C(c1ccccc1O)C[C@@H](c1cccc(OC)c1O)N2 ZINC000080324939 208077546 /nfs/dbraw/zinc/07/75/46/208077546.db2.gz UBGHMLASLPJQMJ-IBGZPJMESA-N 1 0 395.503 3.442 50 10 GGCARO COc1ccc(N2CCN([C@H]3CCC[N@H+](Cc4ccccc4O)C3)CC2)cc1 ZINC000096405068 136187024 /nfs/dbraw/zinc/18/70/24/136187024.db2.gz MNGKAULVUKIQSF-NRFANRHFSA-N 1 0 381.520 3.187 50 10 GGCARO COc1ccc(N2CC[NH+](C[C@H](O)CO[C@@H]3C[C@@H](C)CC(C)(C)C3)CC2)cc1 ZINC000020347301 136202525 /nfs/dbraw/zinc/20/25/25/136202525.db2.gz UBJHMGJIUMQJAG-KAGYGMCKSA-N 1 0 390.568 3.410 50 10 GGCARO C[NH+](C)CCOC(=O)CCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S ZINC000002362066 564187644 /nfs/dbraw/zinc/18/76/44/564187644.db2.gz GXHICXNEPYYXQE-KAMYIIQDSA-N 1 0 398.937 3.036 50 10 GGCARO CN1CCc2cc([C@H](CNC(=O)c3ccc(Br)o3)[NH+](C)C)ccc21 ZINC000008963114 564251758 /nfs/dbraw/zinc/25/17/58/564251758.db2.gz LPGCEBMQFPTMSH-HNNXBMFYSA-N 1 0 392.297 3.067 50 10 GGCARO COc1ccc(CN2CC[N@H+](Cc3ccccc3O)C[C@H]2CCO)c(C)c1C ZINC000104433428 570258789 /nfs/dbraw/zinc/25/87/89/570258789.db2.gz IYPUZTZDZMAANX-OAQYLSRUSA-N 1 0 384.520 3.086 50 10 GGCARO CN(C)c1ccc([C@@H](CNC(=O)c2cc([N+](=O)[O-])ccc2Cl)[NH+](C)C)cc1 ZINC000005097696 570417093 /nfs/dbraw/zinc/41/70/93/570417093.db2.gz GHXHKRAFYHYOIT-GOSISDBHSA-N 1 0 390.871 3.347 50 10 GGCARO CN(C)c1ccc([C@@H](CNC(=O)c2cccc([N+](=O)[O-])c2)[NH+]2CCCC2)cc1 ZINC000005097917 570417192 /nfs/dbraw/zinc/41/71/92/570417192.db2.gz PVRNLIODTFSKRK-HXUWFJFHSA-N 1 0 382.464 3.228 50 10 GGCARO COc1cccc(OC)c1C(=O)NC[C@@H](c1ccc(N(C)C)cc1)[NH+]1CCCC1 ZINC000005097932 570417195 /nfs/dbraw/zinc/41/71/95/570417195.db2.gz HCMRWDQHKBQUOF-IBGZPJMESA-N 1 0 397.519 3.337 50 10 GGCARO O=[N+]([O-])c1ccc([C@]2(O)CN(c3ccc(Cl)cc3)C3=[N+]2CCCS3)cc1 ZINC000002966018 570525253 /nfs/dbraw/zinc/52/52/53/570525253.db2.gz ZMDAPEKQNCEBEY-GOSISDBHSA-N 1 0 390.872 3.419 50 10 GGCARO CCc1ccc([N+]2=C3SCCCN3[C@](O)(c3ccc(OC)c(OC)c3)C2)cc1 ZINC000002965919 570525373 /nfs/dbraw/zinc/52/53/73/570525373.db2.gz ZGWDBILLCBZSBZ-JOCHJYFZSA-N 1 0 399.536 3.437 50 10 GGCARO O=[N+]([O-])c1cccc([C@@]2(O)CN(c3ccc(Cl)cc3)C3=[N+]2CCCS3)c1 ZINC000002966019 570525402 /nfs/dbraw/zinc/52/54/02/570525402.db2.gz PVDMCNYWLSARFA-SFHVURJKSA-N 1 0 390.872 3.419 50 10 GGCARO Cc1cc(CN2CC[NH+](CCO)CC2)c(C)n1-c1cccc(C(F)(F)F)c1 ZINC000023280997 570537491 /nfs/dbraw/zinc/53/74/91/570537491.db2.gz OREILOCDUAUVIL-UHFFFAOYSA-N 1 0 381.442 3.223 50 10 GGCARO CC(C)[NH2+]CCCNc1ccc(N=Nc2c[nH]c(=O)[nH]c2=O)c2ccccc12 ZINC000071767018 570652268 /nfs/dbraw/zinc/65/22/68/570652268.db2.gz IOMCHMRKNKDYHF-OCEACIFDSA-N 1 0 380.452 3.432 50 10 GGCARO CCOc1cccc(C[NH+]2CCC(Cc3nnc(SC)n3C)CC2)c1O ZINC000055242201 570688148 /nfs/dbraw/zinc/68/81/48/570688148.db2.gz MYYKSBNRHBQVKV-UHFFFAOYSA-N 1 0 376.526 3.096 50 10 GGCARO CC[C@@H](Oc1cccc(C)c1)C(=O)NCc1ccc(N2CC[NH+](C)CC2)cc1 ZINC000067604930 570783457 /nfs/dbraw/zinc/78/34/57/570783457.db2.gz XZLHFTZEWVAYFY-JOCHJYFZSA-N 1 0 381.520 3.221 50 10 GGCARO C[NH+]1CCN(c2ccc(CNS(=O)(=O)c3ccc4ccccc4c3)cc2)CC1 ZINC000067612468 570783951 /nfs/dbraw/zinc/78/39/51/570783951.db2.gz FVQCAQFSYVKWGC-UHFFFAOYSA-N 1 0 395.528 3.070 50 10 GGCARO COCCn1c(-c2ccc3c(c2)OCO3)c[nH+]c1NCc1cccc(OC)c1O ZINC000004679207 570825315 /nfs/dbraw/zinc/82/53/15/570825315.db2.gz AJBJGZROKUEATC-UHFFFAOYSA-N 1 0 397.431 3.252 50 10 GGCARO Cc1ccc(NC(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CC[NH+](C)CC2)cc1 ZINC000022417547 570889997 /nfs/dbraw/zinc/88/99/97/570889997.db2.gz QYKKDXBZLJNSFK-JOCHJYFZSA-N 1 0 395.551 3.171 50 10 GGCARO COc1ccc(N2CC[NH+](C[C@H](O)COc3ccc(C(C)C)cc3)CC2)cc1 ZINC000023224608 570987951 /nfs/dbraw/zinc/98/79/51/570987951.db2.gz KUJVHTBDOQLVJR-NRFANRHFSA-N 1 0 384.520 3.381 50 10 GGCARO Cc1ccc(S(=O)(=O)NC[C@@H](c2ccc3c(c2)CCN3C)[NH+]2CCCC2)cc1 ZINC000008800998 1398847170 /nfs/dbraw/zinc/84/71/70/1398847170.db2.gz AIBQFVBEJLFDTB-QFIPXVFZSA-N 1 0 399.560 3.103 50 10 GGCARO COc1ccc(Cl)cc1C(=O)NC[C@@H](c1ccc2c(c1)CCN2C)[NH+](C)C ZINC000008963062 1398850813 /nfs/dbraw/zinc/85/08/13/1398850813.db2.gz CTSVJSFRBGRXSZ-IBGZPJMESA-N 1 0 387.911 3.374 50 10 GGCARO COc1ccc(C[NH2+][C@@H]2CCCc3nc(N4CCC(CO)CC4)ncc32)cc1C ZINC000012458156 1399043756 /nfs/dbraw/zinc/04/37/56/1399043756.db2.gz YRILRPRLACSCJW-HXUWFJFHSA-N 1 0 396.535 3.170 50 10 GGCARO CN(C)c1ccc([C@@H](CNC(=O)Nc2ccc(F)cc2)N2CC[NH+](C)CC2)cc1 ZINC000022418574 1399462173 /nfs/dbraw/zinc/46/21/73/1399462173.db2.gz ILIHLLMHUMGBRG-OAQYLSRUSA-N 1 0 399.514 3.002 50 10 GGCARO COc1ccc([C@@]2(O)C[N+](c3ccccc3C)=C3SCCCN32)cc1OC ZINC000017136083 210206032 /nfs/dbraw/zinc/20/60/32/210206032.db2.gz ZWMQTVKWERPDMV-NRFANRHFSA-N 1 0 385.509 3.183 50 10 GGCARO COc1ccc(N2CCN(C(=O)c3ccc(C[NH+]4CCCC4)cc3)CC2)cc1 ZINC000013680326 210077985 /nfs/dbraw/zinc/07/79/85/210077985.db2.gz AAEDUNRPKBWHNY-UHFFFAOYSA-N 1 0 379.504 3.253 50 10 GGCARO O=[N+]([O-])c1cccc([C@]2(O)CN(c3ccc(Cl)cc3)C3=[N+]2CCCS3)c1 ZINC000002966023 209401495 /nfs/dbraw/zinc/40/14/95/209401495.db2.gz PVDMCNYWLSARFA-GOSISDBHSA-N 1 0 390.872 3.419 50 10 GGCARO Cc1cccc(CC(=O)NC[C@H](c2ccc3c(c2)CCN3C)[NH+]2CCCC2)c1 ZINC000008963340 211600443 /nfs/dbraw/zinc/60/04/43/211600443.db2.gz IKZZSERIBIPVFX-HSZRJFAPSA-N 1 0 377.532 3.483 50 10 GGCARO Oc1ccccc1C[N@@H+]1C[C@@H](c2ccc3c(c2)OCO3)[C@@H]2[C@H]1C1CCN2CC1 ZINC000095361653 211223480 /nfs/dbraw/zinc/22/34/80/211223480.db2.gz DZFJKQXXMBEART-CDNPAEQRSA-N 1 0 378.472 3.183 50 10 GGCARO CC[NH+]1CCC2(CC1)N=C(c1ccccc1O)C[C@H](c1cccc(OC)c1O)N2 ZINC000080324942 211157330 /nfs/dbraw/zinc/15/73/30/211157330.db2.gz UBGHMLASLPJQMJ-LJQANCHMSA-N 1 0 395.503 3.442 50 10 GGCARO COc1ccc(N2CCN([C@H]3CCC[N@H+](Cc4cccc(O)c4)C3)CC2)cc1 ZINC000020203983 210321131 /nfs/dbraw/zinc/32/11/31/210321131.db2.gz ALHRJIVUTDDCJZ-NRFANRHFSA-N 1 0 381.520 3.187 50 10 GGCARO Cc1oc2ccc(O)c(CN3CC[NH+](C)CC3)c2c1C(=O)NCc1ccccc1 ZINC000019794020 210298246 /nfs/dbraw/zinc/29/82/46/210298246.db2.gz ATDCFPVVNXUWOT-UHFFFAOYSA-N 1 0 393.487 3.124 50 10 GGCARO CN(C)c1ccc([C@H](CNC(=O)c2cccc([N+](=O)[O-])c2)[NH+]2CCCC2)cc1 ZINC000005097918 220829194 /nfs/dbraw/zinc/82/91/94/220829194.db2.gz PVRNLIODTFSKRK-FQEVSTJZSA-N 1 0 382.464 3.228 50 10 GGCARO CN1CCc2cc([C@@H](CNC(=O)c3ccc(Br)o3)[NH+](C)C)ccc21 ZINC000008963113 564251860 /nfs/dbraw/zinc/25/18/60/564251860.db2.gz LPGCEBMQFPTMSH-OAHLLOKOSA-N 1 0 392.297 3.067 50 10 GGCARO COc1ccc(N2CC[NH+](CCCOc3cc(=O)oc4ccccc34)CC2)cc1 ZINC000575413763 570302463 /nfs/dbraw/zinc/30/24/63/570302463.db2.gz VTJCOOGVMJBASO-UHFFFAOYSA-N 1 0 394.471 3.393 50 10 GGCARO CCOc1cccc(C[NH+]2CCC(C(=O)NCCc3ccccc3)CC2)c1O ZINC000005713986 570323893 /nfs/dbraw/zinc/32/38/93/570323893.db2.gz RAYBPGWBLGXLBW-UHFFFAOYSA-N 1 0 382.504 3.362 50 10 GGCARO COc1cc([C@@H](c2cc3c(cc2O)OCO3)[NH+]2CCCC2)cc(OC)c1OC ZINC000003053319 570327318 /nfs/dbraw/zinc/32/73/18/570327318.db2.gz QCXGNLZKUHBIHD-FQEVSTJZSA-N 1 0 387.432 3.332 50 10 GGCARO CN1CCc2cc([C@H](CNC(=O)NCc3ccccc3)[NH+]3CCCC3)ccc21 ZINC000035597208 570399993 /nfs/dbraw/zinc/39/99/93/570399993.db2.gz FHASIBSSWGJSNZ-QFIPXVFZSA-N 1 0 378.520 3.315 50 10 GGCARO CN(C)c1ccc([C@H](CNC(=O)c2ccc([N+](=O)[O-])cc2)[NH+]2CCCC2)cc1 ZINC000005098034 570417408 /nfs/dbraw/zinc/41/74/08/570417408.db2.gz LSMHWUGTVCUVHH-FQEVSTJZSA-N 1 0 382.464 3.228 50 10 GGCARO CCOc1cccc(CNc2ccc(C(=O)NCC[NH+](CC)CC)cc2)c1O ZINC000044836408 570634524 /nfs/dbraw/zinc/63/45/24/570634524.db2.gz WMBFWXINXWRGNI-UHFFFAOYSA-N 1 0 385.508 3.475 50 10 GGCARO CN(C)c1ccc([C@@H](CNC(=O)c2cc(-c3ccccc3)on2)[NH+](C)C)cc1 ZINC000032593719 570679512 /nfs/dbraw/zinc/67/95/12/570679512.db2.gz LHMRROJDTYKDSU-HXUWFJFHSA-N 1 0 378.476 3.440 50 10 GGCARO COc1ccc(N2CC[NH+]([C@H]3CCCN(C(=O)Cc4cccs4)C3)CC2)cc1 ZINC000055134249 570684559 /nfs/dbraw/zinc/68/45/59/570684559.db2.gz DOCMNQVUXTUCPA-IBGZPJMESA-N 1 0 399.560 3.112 50 10 GGCARO COc1ccc(N2CC[NH+]([C@@H]3CCCN(C(=O)Cc4cccs4)C3)CC2)cc1 ZINC000055134247 570684651 /nfs/dbraw/zinc/68/46/51/570684651.db2.gz DOCMNQVUXTUCPA-LJQANCHMSA-N 1 0 399.560 3.112 50 10 GGCARO CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1=CNC1CC(C)(C)[NH2+]C(C)(C)C1 ZINC000103539128 570887461 /nfs/dbraw/zinc/88/74/61/570887461.db2.gz KZANBJLBTUEUMA-ATVHPVEESA-N 1 0 385.468 3.100 50 10 GGCARO COc1ccc(N2CC[NH+](C[C@H](O)COc3ccccc3C(C)C)CC2)cc1 ZINC000023224648 570988115 /nfs/dbraw/zinc/98/81/15/570988115.db2.gz BHBAZLJMXVWKTN-FQEVSTJZSA-N 1 0 384.520 3.381 50 10 GGCARO COc1ccc(N2CC[NH+](C[C@@H](O)COc3ccccc3C(C)C)CC2)cc1 ZINC000023224647 570988156 /nfs/dbraw/zinc/98/81/56/570988156.db2.gz BHBAZLJMXVWKTN-HXUWFJFHSA-N 1 0 384.520 3.381 50 10 GGCARO CN(Cc1nnc(CC2CC[NH2+]CC2)n1-c1ccccc1)Cc1ccccc1O ZINC000055154963 1406895127 /nfs/dbraw/zinc/89/51/27/1406895127.db2.gz CYBJNKSWNAKXAX-UHFFFAOYSA-N 1 0 391.519 3.147 50 10 GGCARO Cc1ccccc1OCC(=O)NC[C@@H](c1ccc2c(c1)CCN2C)[NH+]1CCCC1 ZINC000008963389 1398850659 /nfs/dbraw/zinc/85/06/59/1398850659.db2.gz JMBTXGCCNHFNFV-QFIPXVFZSA-N 1 0 393.531 3.319 50 10 GGCARO COc1ccc(Cl)cc1C(=O)NC[C@H](c1ccc2c(c1)CCN2C)[NH+](C)C ZINC000008963061 1398850749 /nfs/dbraw/zinc/85/07/49/1398850749.db2.gz CTSVJSFRBGRXSZ-LJQANCHMSA-N 1 0 387.911 3.374 50 10 GGCARO COc1ccc(CC(=O)NC[C@@H](c2ccc3c(c2)CCN3C)[NH+]2CCCC2)cc1 ZINC000008963202 1398850841 /nfs/dbraw/zinc/85/08/41/1398850841.db2.gz UZAZRNIBXYQQRG-QHCPKHFHSA-N 1 0 393.531 3.183 50 10 GGCARO COc1ccc(N2CCN([C@H]3CCC[N@@H+](C4Cc5ccccc5C4)C3)CC2)cc1 ZINC000019770519 1399338036 /nfs/dbraw/zinc/33/80/36/1399338036.db2.gz KDUIGOXKRBQBQX-QHCPKHFHSA-N 1 0 391.559 3.449 50 10 GGCARO COc1cccc(NC(=O)NC[C@H](c2ccc(N(C)C)cc2)[NH+](C)C)c1OC ZINC000022418333 1399462295 /nfs/dbraw/zinc/46/22/95/1399462295.db2.gz MXUZVGHPNKXBEE-GOSISDBHSA-N 1 0 386.496 3.194 50 10 GGCARO COc1cccc(NC(=O)NC[C@@H](c2ccc(N(C)C)cc2)[NH+](C)C)c1OC ZINC000022418335 1399462368 /nfs/dbraw/zinc/46/23/68/1399462368.db2.gz MXUZVGHPNKXBEE-SFHVURJKSA-N 1 0 386.496 3.194 50 10 GGCARO C[NH+](C)CCC[NH2+][C@@H](CC(=O)Nc1ccc(/N=N\c2ccccc2)cc1)C(=O)[O-] ZINC000101090856 1410440866 /nfs/dbraw/zinc/44/08/66/1410440866.db2.gz KJRNIEOGPMQUII-LYEHZDMLSA-N 1 0 397.479 3.425 50 10 GGCARO Cc1ccc(/C=C2\SC(=S)N(CCCC(=O)OCC[NH+](C)C)C2=O)cc1 ZINC000001833880 212256920 /nfs/dbraw/zinc/25/69/20/212256920.db2.gz SUAYAPAAGSBJKU-SSZFMOIBSA-N 1 0 392.546 3.081 50 10 GGCARO COc1cccc2c1OC1(CC[NH+](C)CC1)N1N=C(c3ccccc3O)C[C@@H]21 ZINC000010214456 212236639 /nfs/dbraw/zinc/23/66/39/212236639.db2.gz DBRYTMITTJYGIA-SFHVURJKSA-N 1 0 379.460 3.366 50 10 GGCARO Cc1cccc([N+]2=C3SCCCN3[C@@](O)(c3ccc4c(c3)OCCO4)C2)c1C ZINC000004086767 220680159 /nfs/dbraw/zinc/68/01/59/220680159.db2.gz JYGDXYZIISFLST-QFIPXVFZSA-N 1 0 397.520 3.245 50 10 GGCARO Cc1cccc(CC(=O)NC[C@@H](c2ccc3c(c2)CCN3C)[NH+]2CCCC2)c1 ZINC000008963339 221065745 /nfs/dbraw/zinc/06/57/45/221065745.db2.gz IKZZSERIBIPVFX-QHCPKHFHSA-N 1 0 377.532 3.483 50 10 GGCARO CC(C)NC(=O)C1CC[NH+](C2CCN(Cc3cc(Cl)ccc3O)CC2)CC1 ZINC000012196893 221166322 /nfs/dbraw/zinc/16/63/22/221166322.db2.gz OZXOAGPMSDZRIO-UHFFFAOYSA-N 1 0 393.959 3.247 50 10 GGCARO CCc1ccc([C@@]2(O)C[N+](c3cc(OC)ccc3OC)=C3SCCCN32)cc1 ZINC000013810142 221290299 /nfs/dbraw/zinc/29/02/99/221290299.db2.gz KNWPTWBRVNGJTI-QFIPXVFZSA-N 1 0 399.536 3.437 50 10 GGCARO COc1ccc([C@]2(O)C[N+](c3cc(C)ccc3C)=C3SCCCN32)cc1OC ZINC000013809809 221290864 /nfs/dbraw/zinc/29/08/64/221290864.db2.gz HKDJTIHDSXLDKN-JOCHJYFZSA-N 1 0 399.536 3.491 50 10 GGCARO O[C@]1(c2ccc(Br)cc2)C[N+](c2ccccc2)=C2SCCN21 ZINC000015962104 221353670 /nfs/dbraw/zinc/35/36/70/221353670.db2.gz FRPCKTMDUPTDTP-KRWDZBQOSA-N 1 0 376.299 3.230 50 10 GGCARO O[C@@]1(c2ccc(Br)cc2)C[N+](c2ccccc2)=C2SCCN21 ZINC000015962102 221353749 /nfs/dbraw/zinc/35/37/49/221353749.db2.gz FRPCKTMDUPTDTP-QGZVFWFLSA-N 1 0 376.299 3.230 50 10 GGCARO Cc1ccc(S(=O)(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)[NH+](C)C)s1 ZINC000008798881 136195696 /nfs/dbraw/zinc/19/56/96/136195696.db2.gz GQTZVFZDTVTOEE-SFHVURJKSA-N 1 0 393.578 3.020 50 10 GGCARO CN(C)c1ccc([C@H]2[NH2+]C[C@H](CSc3nnc(-c4ccncc4)s3)O2)cc1 ZINC000055243002 222018536 /nfs/dbraw/zinc/01/85/36/222018536.db2.gz OOBBGTAAIFPBQM-SJORKVTESA-N 1 0 399.545 3.445 50 10 GGCARO COc1ccc(N(C)CCNC(=O)C2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000072437237 222261347 /nfs/dbraw/zinc/26/13/47/222261347.db2.gz KXMVJCNGVSCXLF-UHFFFAOYSA-N 1 0 381.520 3.160 50 10 GGCARO COc1cc(Br)cc(CN2CC[NH+](Cc3ccccc3)CC2)c1O ZINC000019633485 564302826 /nfs/dbraw/zinc/30/28/26/564302826.db2.gz RURSRGUSGVRRSX-UHFFFAOYSA-N 1 0 391.309 3.481 50 10 GGCARO C[NH+]1CCN(c2ccc(CNC(=O)c3ccccc3Br)cc2)CC1 ZINC000049740625 564553637 /nfs/dbraw/zinc/55/36/37/564553637.db2.gz GJXUCWLYFJVQJR-UHFFFAOYSA-N 1 0 388.309 3.131 50 10 GGCARO COc1ccc(N2CCN([C@@H]3CCC[N@H+](Cc4cccc(OC)c4)C3)CC2)cc1 ZINC000020204328 570247433 /nfs/dbraw/zinc/24/74/33/570247433.db2.gz CZXOMBBXTOBKEK-JOCHJYFZSA-N 1 0 395.547 3.490 50 10 GGCARO COc1ccc(N2CCN([C@H]3CCC[N@H+](Cc4cccc(OC)c4)C3)CC2)cc1 ZINC000020204332 570247659 /nfs/dbraw/zinc/24/76/59/570247659.db2.gz CZXOMBBXTOBKEK-QFIPXVFZSA-N 1 0 395.547 3.490 50 10 GGCARO COc1ccc(O)c(C[N@@H+]2CCC[C@@H](N3CCN(c4ccccc4)CC3)C2)c1 ZINC000020385127 570253799 /nfs/dbraw/zinc/25/37/99/570253799.db2.gz HAOHFCSWTHJYST-OAQYLSRUSA-N 1 0 381.520 3.187 50 10 GGCARO COc1cccc(O)c1C[N@@H+]1CCC[C@H](N2CCN(c3ccccc3C)CC2)C1 ZINC000020598408 570269274 /nfs/dbraw/zinc/26/92/74/570269274.db2.gz ALDCDBQJRJUPMH-FQEVSTJZSA-N 1 0 395.547 3.496 50 10 GGCARO COc1ccc2c(c1)[C@H]([NH+]1CCN(CCCO)CC1)Cc1ccccc1S2 ZINC000022041525 570303267 /nfs/dbraw/zinc/30/32/67/570303267.db2.gz QLLPMKXGTXHYPG-HXUWFJFHSA-N 1 0 384.545 3.444 50 10 GGCARO COc1cccc(C(=O)c2coc3ccc(O)c(CN4CCN(C)CC4)c23)c1 ZINC000604419612 570363421 /nfs/dbraw/zinc/36/34/21/570363421.db2.gz JZJHUOCHMKQOJT-UHFFFAOYSA-N 1 0 380.444 3.125 50 10 GGCARO CN(C)c1ccc([C@@H](CNC(=O)c2ccc([N+](=O)[O-])cc2)[NH+]2CCCC2)cc1 ZINC000005098033 570417152 /nfs/dbraw/zinc/41/71/52/570417152.db2.gz LSMHWUGTVCUVHH-HXUWFJFHSA-N 1 0 382.464 3.228 50 10 GGCARO COc1ccccc1OCC(=O)NC[C@H](c1ccc(N(C)C)cc1)[NH+]1CCCC1 ZINC000005098126 570417458 /nfs/dbraw/zinc/41/74/58/570417458.db2.gz XLZMVMRYSNWJQJ-HXUWFJFHSA-N 1 0 397.519 3.093 50 10 GGCARO CCc1ccc([N+]2=C3SCCCN3[C@](O)(c3ccc([N+](=O)[O-])cc3)C2)cc1 ZINC000002684414 570503877 /nfs/dbraw/zinc/50/38/77/570503877.db2.gz METSKVZPIRYVNF-HXUWFJFHSA-N 1 0 384.481 3.328 50 10 GGCARO Cc1cc(C)c(NC(=O)C(=O)NC[C@H](c2ccc(N(C)C)cc2)[NH+](C)C)c(C)c1 ZINC000004330476 570574773 /nfs/dbraw/zinc/57/47/73/570574773.db2.gz RTMQNHXDYASUDY-HXUWFJFHSA-N 1 0 396.535 3.035 50 10 GGCARO CCOc1cccc(CN2CC[N@H+](Cc3ccccc3C)[C@H](CCO)C2)c1O ZINC000039537364 570593401 /nfs/dbraw/zinc/59/34/01/570593401.db2.gz YEUOMUONFJJRNS-OAQYLSRUSA-N 1 0 384.520 3.168 50 10 GGCARO CC(NC1CC(C)(C)[NH2+]C(C)(C)C1)=C1C(C)=NN(c2ccc([N+](=O)[O-])cc2)C1=O ZINC000101152900 570814803 /nfs/dbraw/zinc/81/48/03/570814803.db2.gz AQAZLPKMRJJZBW-AQTBWJFISA-N 1 0 399.495 3.490 50 10 GGCARO Cc1ccc(C)c([N+]2=C3SCCCN3[C@](O)(c3cccc([N+](=O)[O-])c3)C2)c1 ZINC000017026601 570937602 /nfs/dbraw/zinc/93/76/02/570937602.db2.gz MDNGUIPIZNVGKV-HXUWFJFHSA-N 1 0 384.481 3.382 50 10 GGCARO COc1ccc(CN2CC[N@H+](Cc3ccccc3O)C[C@@H]2CCO)c(C)c1C ZINC000019228568 570964621 /nfs/dbraw/zinc/96/46/21/570964621.db2.gz IYPUZTZDZMAANX-NRFANRHFSA-N 1 0 384.520 3.086 50 10 GGCARO CC[C@@H](OC[C@@H](O)C[NH+]1CCN(c2ccc(OC)cc2)CC1)c1ccccc1 ZINC000023224653 570988042 /nfs/dbraw/zinc/98/80/42/570988042.db2.gz TVUIBCQMARNZQF-JTHBVZDNSA-N 1 0 384.520 3.346 50 10 GGCARO COc1ccc([C@]2(O)C[N+](c3ccccc3OC)=C3SCCCN32)c(F)c1 ZINC000004086739 1398379192 /nfs/dbraw/zinc/37/91/92/1398379192.db2.gz IZNCSXPSXNRJHV-HXUWFJFHSA-N 1 0 389.472 3.014 50 10 GGCARO Cc1cccc([N+]2=C3SCCCN3[C@](O)(c3cccc([N+](=O)[O-])c3)C2)c1C ZINC000004086754 1398379335 /nfs/dbraw/zinc/37/93/35/1398379335.db2.gz AMACHBLOKMSTMH-HXUWFJFHSA-N 1 0 384.481 3.382 50 10 GGCARO O=C(C[NH2+]CCc1ccccc1)Nc1cccc2c1C(=O)c1ccccc1C2=O ZINC000009047206 1398852377 /nfs/dbraw/zinc/85/23/77/1398852377.db2.gz GXDOOADDGWRDQK-UHFFFAOYSA-N 1 0 384.435 3.233 50 10 GGCARO COc1ccc(N2CCN([C@@H]3CCC[N@@H+](C4Cc5ccccc5C4)C3)CC2)cc1 ZINC000019770518 1399338230 /nfs/dbraw/zinc/33/82/30/1399338230.db2.gz KDUIGOXKRBQBQX-HSZRJFAPSA-N 1 0 391.559 3.449 50 10 GGCARO COc1ccc(O)c(C[NH+]2CCN(Cc3ccccc3Br)CC2)c1 ZINC000020228907 1399344115 /nfs/dbraw/zinc/34/41/15/1399344115.db2.gz GMJOFCCEIMTBHS-UHFFFAOYSA-N 1 0 391.309 3.481 50 10 GGCARO COc1ccc(N2CC[NH+](C[C@H](O)COc3ccc(Cl)cc3C)CC2)cc1 ZINC000020347314 1399345088 /nfs/dbraw/zinc/34/50/88/1399345088.db2.gz MNUZSLJPBVCFGF-IBGZPJMESA-N 1 0 390.911 3.219 50 10 GGCARO CCOc1cccc(C[N@H+]2CCc3nnc(CCc4ccccc4)n3CC2)c1O ZINC000020453868 1399346630 /nfs/dbraw/zinc/34/66/30/1399346630.db2.gz QAPXBJAGYQKTRR-UHFFFAOYSA-N 1 0 392.503 3.226 50 10 GGCARO COc1cc(NC(=O)NC[C@@H](c2ccc(N(C)C)cc2)[NH+](C)C)cc(OC)c1 ZINC000022418323 1399462237 /nfs/dbraw/zinc/46/22/37/1399462237.db2.gz JWJWGBAKXITGLQ-FQEVSTJZSA-N 1 0 386.496 3.194 50 10 GGCARO CN(C)c1ccc([C@H](CNC(=O)Nc2ccc(F)cc2)N2CC[NH+](C)CC2)cc1 ZINC000022418572 1399462325 /nfs/dbraw/zinc/46/23/25/1399462325.db2.gz ILIHLLMHUMGBRG-NRFANRHFSA-N 1 0 399.514 3.002 50 10 GGCARO Cc1ccc(C(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CC[NH+](C)CC2)cc1C ZINC000022589258 1399480711 /nfs/dbraw/zinc/48/07/11/1399480711.db2.gz YLVMZEJOBLZULE-HSZRJFAPSA-N 1 0 394.563 3.088 50 10 GGCARO CCc1ccc([N+]2=C3SCCCN3[C@@](O)(c3cccc([N+](=O)[O-])c3)C2)cc1 ZINC000002965913 203977141 /nfs/dbraw/zinc/97/71/41/203977141.db2.gz FYKZUGLIALJPEK-FQEVSTJZSA-N 1 0 384.481 3.328 50 10 GGCARO Oc1ccc(Cl)cc1C[N@H+]1CCc2nnc(CCc3ccccc3)n2CC1 ZINC000012079650 204370887 /nfs/dbraw/zinc/37/08/87/204370887.db2.gz NKUMCSPTKWGCEX-UHFFFAOYSA-N 1 0 382.895 3.481 50 10 GGCARO O=C(CCC1CC[NH+](Cc2cc(Cl)ccc2O)CC1)NC[C@H]1CCCO1 ZINC000012372966 204401611 /nfs/dbraw/zinc/40/16/11/204401611.db2.gz IXQXIWXTARJMEQ-GOSISDBHSA-N 1 0 380.916 3.333 50 10 GGCARO COc1ccc(C[NH2+][C@H]2CCCc3nc(N4CCC(CO)CC4)ncc32)cc1C ZINC000012458157 204413319 /nfs/dbraw/zinc/41/33/19/204413319.db2.gz YRILRPRLACSCJW-FQEVSTJZSA-N 1 0 396.535 3.170 50 10 GGCARO COc1ccc(C(=O)NC2CC2)cc1OC1CC[NH+](Cc2ccccc2O)CC1 ZINC000015077802 204561209 /nfs/dbraw/zinc/56/12/09/204561209.db2.gz LOFKZRSPWGHSLO-UHFFFAOYSA-N 1 0 396.487 3.336 50 10 GGCARO C[NH+]1CCN(c2ccc(CNC(=O)COc3ccc4ccccc4c3)cc2)CC1 ZINC000067613866 205249861 /nfs/dbraw/zinc/24/98/61/205249861.db2.gz SIMVUKYPXKGEOJ-UHFFFAOYSA-N 1 0 389.499 3.287 50 10 GGCARO C[NH+]1CCN(c2ccc(CNC(=O)Cc3ccc(Cl)cc3F)cc2)CC1 ZINC000071385158 205282615 /nfs/dbraw/zinc/28/26/15/205282615.db2.gz BOOWKIFNMUGNAU-UHFFFAOYSA-N 1 0 375.875 3.090 50 10 GGCARO COc1ccc(N2CC[NH+](C[C@H](O)CO[C@H]3C[C@H](C)CC(C)(C)C3)CC2)cc1 ZINC000239415248 206124349 /nfs/dbraw/zinc/12/43/49/206124349.db2.gz UBJHMGJIUMQJAG-VCOUNFBDSA-N 1 0 390.568 3.410 50 10 GGCARO CN(C)c1ccc([C@@H]2[NH2+]C[C@H](CSc3nnc(-c4ccncc4)s3)O2)cc1 ZINC000055242997 206211034 /nfs/dbraw/zinc/21/10/34/206211034.db2.gz OOBBGTAAIFPBQM-IAGOWNOFSA-N 1 0 399.545 3.445 50 10 GGCARO CC[NH+]1CCC2(CC1)Oc1ccccc1[C@H]1CC(c3cc(O)ccc3O)=NN12 ZINC000010214225 221097904 /nfs/dbraw/zinc/09/79/04/221097904.db2.gz MFJCOXNASBANBM-LJQANCHMSA-N 1 0 379.460 3.453 50 10 GGCARO Cc1ccccc1OCC(=O)NC[C@H](c1ccc2c(c1)CCCN2C)[NH+](C)C ZINC000013008199 136200801 /nfs/dbraw/zinc/20/08/01/136200801.db2.gz KFFLFDMYDHILIU-OAQYLSRUSA-N 1 0 381.520 3.175 50 10 GGCARO COc1ccc(N2CC[NH+](C[C@@H](O)COc3cccc4ccccc43)CC2)cc1 ZINC000016953919 136202081 /nfs/dbraw/zinc/20/20/81/136202081.db2.gz LBRVDSGNTWYRRL-OAQYLSRUSA-N 1 0 392.499 3.410 50 10 GGCARO C[C@@H]1C[N@H+](C2CCN(Cc3cc(Br)ccc3O)CC2)C[C@H](C)O1 ZINC000012363250 564267354 /nfs/dbraw/zinc/26/73/54/564267354.db2.gz JSYFTNHIHRBLSW-OKILXGFUSA-N 1 0 383.330 3.228 50 10 GGCARO Cc1oc2ccc(O)c(CN3CC[NH+](C)CC3)c2c1C(=O)Nc1ccccc1 ZINC000019794013 570219579 /nfs/dbraw/zinc/21/95/79/570219579.db2.gz SQXDVZLQBMZTMB-UHFFFAOYSA-N 1 0 379.460 3.447 50 10 GGCARO CC(NC1CC(C)(C)[NH2+]C(C)(C)C1)=C1C(C)=NN(c2ccc([N+](=O)[O-])cc2)C1=O ZINC000019814750 570221598 /nfs/dbraw/zinc/22/15/98/570221598.db2.gz AQAZLPKMRJJZBW-QGOAFFKASA-N 1 0 399.495 3.490 50 10 GGCARO COc1ccc(N2CC[N@H+](C[C@@H](O)c3c[nH]c4ccc(OC)cc43)C[C@@H]2C)cc1 ZINC000020029221 570235911 /nfs/dbraw/zinc/23/59/11/570235911.db2.gz CBRDUXXEIWYHQP-QMHKHESXSA-N 1 0 395.503 3.429 50 10 GGCARO COc1ccc(N2CC[NH+](C[C@@H](O)COCc3ccc(Cl)cc3)CC2)cc1 ZINC000020109683 570240165 /nfs/dbraw/zinc/24/01/65/570240165.db2.gz SOYAEYOGFIIAGA-HXUWFJFHSA-N 1 0 390.911 3.048 50 10 GGCARO COc1cc([C@H](c2cc3c(cc2O)OCO3)[NH+]2CCCC2)cc(OC)c1OC ZINC000001587301 570265319 /nfs/dbraw/zinc/26/53/19/570265319.db2.gz QCXGNLZKUHBIHD-HXUWFJFHSA-N 1 0 387.432 3.332 50 10 GGCARO CCCC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1=CNCCC[NH+](CC)CC ZINC000100163441 570268053 /nfs/dbraw/zinc/26/80/53/570268053.db2.gz AEACHPBDBHXACH-OBGWFSINSA-N 1 0 387.484 3.303 50 10 GGCARO COc1ccc2c(c1)[C@@H]([NH+]1CCN(CCCO)CC1)Cc1ccccc1S2 ZINC000022041521 570303201 /nfs/dbraw/zinc/30/32/01/570303201.db2.gz QLLPMKXGTXHYPG-FQEVSTJZSA-N 1 0 384.545 3.444 50 10 GGCARO COc1ccc([C@]2(O)C[N+](c3cccc(C)c3C)=C3SCCN32)cc1OC ZINC000022404640 570316425 /nfs/dbraw/zinc/31/64/25/570316425.db2.gz JKFFBTQGWJNJFS-OAQYLSRUSA-N 1 0 385.509 3.101 50 10 GGCARO CCOc1cccc(CN2CC[N@H+](Cc3ccccc3C)[C@@H](CCO)C2)c1O ZINC000023372936 570357889 /nfs/dbraw/zinc/35/78/89/570357889.db2.gz YEUOMUONFJJRNS-NRFANRHFSA-N 1 0 384.520 3.168 50 10 GGCARO COc1cccc(C[N@@H+]2CCC[C@@H](N3CCN(c4ccccc4F)CC3)C2)c1O ZINC000023375200 570358297 /nfs/dbraw/zinc/35/82/97/570358297.db2.gz SDHOCEMTQPDYFU-LJQANCHMSA-N 1 0 399.510 3.327 50 10 GGCARO OCC[NH+](CCO)Cc1cc(Nc2ccnc3cc(Cl)ccc32)ccc1O ZINC000071766933 570651940 /nfs/dbraw/zinc/65/19/40/570651940.db2.gz SLDTZGRWJMJTDT-UHFFFAOYSA-N 1 0 387.867 3.124 50 10 GGCARO CC[N@H+](CCO)Cc1cc(Nc2cc[n+]([O-])c3cc(Cl)ccc23)ccc1O ZINC000071767070 570652277 /nfs/dbraw/zinc/65/22/77/570652277.db2.gz VKJDZCRGBAKGCX-UHFFFAOYSA-N 1 0 387.867 3.390 50 10 GGCARO CC[NH+](CC)CCNc1ccc(N=Nc2c[nH]c(=O)[nH]c2=O)c2ccccc12 ZINC000071767004 570652305 /nfs/dbraw/zinc/65/23/05/570652305.db2.gz CUJCNGLNKQKCPR-OCOZRVBESA-N 1 0 380.452 3.386 50 10 GGCARO COc1ccc(C[NH2+]CCc2c[nH]c3ccccc23)cc1CN1CCOCC1 ZINC000013685270 570774204 /nfs/dbraw/zinc/77/42/04/570774204.db2.gz WNMVQCDWCHHWHL-UHFFFAOYSA-N 1 0 379.504 3.341 50 10 GGCARO CCc1ccc([C@]2(O)C[N+](c3cc(OC)ccc3OC)=C3SCCCN32)cc1 ZINC000013810143 570791218 /nfs/dbraw/zinc/79/12/18/570791218.db2.gz KNWPTWBRVNGJTI-JOCHJYFZSA-N 1 0 399.536 3.437 50 10 GGCARO COc1ccc([C@]2(O)C[N+](c3ccccc3C)=C3SCCCN32)cc1OC ZINC000017136084 570942366 /nfs/dbraw/zinc/94/23/66/570942366.db2.gz ZWMQTVKWERPDMV-OAQYLSRUSA-N 1 0 385.509 3.183 50 10 GGCARO CC[C@@H](OC[C@H](O)C[NH+]1CCN(c2ccc(OC)cc2)CC1)c1ccccc1 ZINC000023224655 570988108 /nfs/dbraw/zinc/98/81/08/570988108.db2.gz TVUIBCQMARNZQF-FYYLOGMGSA-N 1 0 384.520 3.346 50 10 GGCARO Cc1ccc(OCC(=O)NC[C@H](c2ccc3c(c2)CCN3C)[NH+]2CCCC2)cc1 ZINC000008963394 1398850604 /nfs/dbraw/zinc/85/06/04/1398850604.db2.gz PBPANHYPCKKJEI-HSZRJFAPSA-N 1 0 393.531 3.319 50 10 GGCARO CN1CCc2cc([C@H](CNC(=O)Cc3ccc(F)cc3)[NH+]3CCCC3)ccc21 ZINC000008963284 1398850663 /nfs/dbraw/zinc/85/06/63/1398850663.db2.gz DNTAZZXOZYRWIX-QFIPXVFZSA-N 1 0 381.495 3.314 50 10 GGCARO COc1cccc(C(=O)NC[C@@H](c2ccc3c(c2)CCN3C)[NH+]2CCCC2)c1 ZINC000008963328 1398850681 /nfs/dbraw/zinc/85/06/81/1398850681.db2.gz BLWPQTKKHZCOBD-QFIPXVFZSA-N 1 0 379.504 3.254 50 10 GGCARO COc1ccc(C(=O)NC[C@H](c2ccc3c(c2)CCN3C)[NH+]2CCCC2)cc1 ZINC000008963199 1398850697 /nfs/dbraw/zinc/85/06/97/1398850697.db2.gz DCFXRLTZZGGKIG-JOCHJYFZSA-N 1 0 379.504 3.254 50 10 GGCARO COc1ccc(N2CC[NH+](C[C@@H](O)COc3ccc(Cl)cc3C)CC2)cc1 ZINC000020347312 1399345362 /nfs/dbraw/zinc/34/53/62/1399345362.db2.gz MNUZSLJPBVCFGF-LJQANCHMSA-N 1 0 390.911 3.219 50 10 GGCARO COc1ccc(O)c(C[N@@H+]2CCC[C@H](N3CCN(c4ccc(F)cc4)CC3)C2)c1 ZINC000020779488 1399353203 /nfs/dbraw/zinc/35/32/03/1399353203.db2.gz MAUNNDJWKVEGLU-NRFANRHFSA-N 1 0 399.510 3.327 50 10 GGCARO CCCc1ccc(OC[C@H](O)C[NH+]2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000020807123 1399353827 /nfs/dbraw/zinc/35/38/27/1399353827.db2.gz PAYUOFDMBSMDOU-OAQYLSRUSA-N 1 0 384.520 3.210 50 10 GGCARO CN(C)c1ccc([C@@H]2[NH2+]C[C@@H](CSc3nnc(-c4ccncc4)s3)O2)cc1 ZINC000055243008 209113522 /nfs/dbraw/zinc/11/35/22/209113522.db2.gz OOBBGTAAIFPBQM-DLBZAZTESA-N 1 0 399.545 3.445 50 10 GGCARO O=C([C@@H]1CCC[N@@H+](Cc2cc(Br)ccc2O)C1)N1CCCCC1 ZINC000001252983 206370432 /nfs/dbraw/zinc/37/04/32/206370432.db2.gz ZMANJYIMOJSBKQ-CQSZACIVSA-N 1 0 381.314 3.379 50 10 GGCARO Cc1cccc([N+]2=C3SCCCN3[C@](O)(c3ccc4c(c3)OCCO4)C2)c1C ZINC000004086766 206501743 /nfs/dbraw/zinc/50/17/43/206501743.db2.gz JYGDXYZIISFLST-JOCHJYFZSA-N 1 0 397.520 3.245 50 10 GGCARO CN(C)c1ccc(C[N@H+]2CCc3nnc(CCc4ccccc4)n3CC2)cc1 ZINC000014980012 207037673 /nfs/dbraw/zinc/03/76/73/207037673.db2.gz OZXIMALKMGUJSY-UHFFFAOYSA-N 1 0 375.520 3.188 50 10 GGCARO COc1ccc([C@]2(O)C[N+](c3cccc(C)c3C)=C3SCCCN32)cc1OC ZINC000017135698 207086128 /nfs/dbraw/zinc/08/61/28/207086128.db2.gz FVFDGQSEZIKZKB-JOCHJYFZSA-N 1 0 399.536 3.491 50 10 GGCARO COc1ccccc1N1CCN([C@@H]2CCC[N@H+](Cc3ccccc3O)C2)CC1 ZINC000020350945 207187929 /nfs/dbraw/zinc/18/79/29/207187929.db2.gz MBRBBFFMDCWBPC-HXUWFJFHSA-N 1 0 381.520 3.187 50 10 GGCARO O=C1N=C(N2CC[N@@H+]3CCC[C@@H]3C2)S/C1=C/c1ccc(OC(F)F)cc1 ZINC000020607839 207207129 /nfs/dbraw/zinc/20/71/29/207207129.db2.gz WFMXFDMGFZPEMN-QQFZQELXSA-N 1 0 379.432 3.038 50 10 GGCARO Cn1cc(CNC(=O)c2ccc([C@H]3CCC[N@@H+]3Cc3ccccc3O)s2)cn1 ZINC000020906088 207219003 /nfs/dbraw/zinc/21/90/03/207219003.db2.gz MIWZOCYLDDGJHC-QGZVFWFLSA-N 1 0 396.516 3.454 50 10 GGCARO C[NH+](C)Cc1cc(-c2nccn2-c2cccc(N3CCOC3=O)c2)ccc1O ZINC000077319051 208039948 /nfs/dbraw/zinc/03/99/48/208039948.db2.gz TXSBHYYUPYUVET-UHFFFAOYSA-N 1 0 378.432 3.263 50 10 GGCARO COc1cc(NC(=O)NC[C@H](c2ccc(N(C)C)cc2)[NH+](C)C)cc(OC)c1 ZINC000022418321 208842047 /nfs/dbraw/zinc/84/20/47/208842047.db2.gz JWJWGBAKXITGLQ-HXUWFJFHSA-N 1 0 386.496 3.194 50 10 GGCARO C[NH+]1CCN(c2ccc(CNC(=O)CCSCc3ccccc3)cc2)CC1 ZINC000095482562 136179531 /nfs/dbraw/zinc/17/95/31/136179531.db2.gz AVWVTIWLIDVLHS-UHFFFAOYSA-N 1 0 383.561 3.378 50 10 GGCARO Cc1ccccc1OCC(=O)NC[C@@H](c1ccc2c(c1)CCCN2C)[NH+](C)C ZINC000013008195 136200791 /nfs/dbraw/zinc/20/07/91/136200791.db2.gz KFFLFDMYDHILIU-NRFANRHFSA-N 1 0 381.520 3.175 50 10 GGCARO CCN1C(=O)/C(=C\c2ccc(OC)c(C[NH+]3CCSCC3)c2)SC1=S ZINC000004652241 564204943 /nfs/dbraw/zinc/20/49/43/564204943.db2.gz QSVBSOXHUUSBOQ-LFIBNONCSA-N 1 0 394.587 3.465 50 10 GGCARO Cc1ccc(C)c([N+]2=C3SCCCN3[C@@](O)(c3cccc([N+](=O)[O-])c3)C2)c1 ZINC000004086781 570357083 /nfs/dbraw/zinc/35/70/83/570357083.db2.gz MDNGUIPIZNVGKV-FQEVSTJZSA-N 1 0 384.481 3.382 50 10 GGCARO COc1ccc(N2CC[NH+](CCCNC(=S)Nc3ccccc3)CC2)cc1 ZINC000004678262 570392538 /nfs/dbraw/zinc/39/25/38/570392538.db2.gz WICFCWBMGDUWGF-UHFFFAOYSA-N 1 0 384.549 3.194 50 10 GGCARO CN1CCc2cc([C@H](CNC(=O)NCc3ccc(F)cc3)[NH+]3CCCC3)ccc21 ZINC000035597220 570399936 /nfs/dbraw/zinc/39/99/36/570399936.db2.gz TZYLNPGEXPODIG-QFIPXVFZSA-N 1 0 396.510 3.454 50 10 GGCARO CCc1ccc([N+]2=C3SCCCN3[C@](O)(c3cccc([N+](=O)[O-])c3)C2)cc1 ZINC000002965915 570525206 /nfs/dbraw/zinc/52/52/06/570525206.db2.gz FYKZUGLIALJPEK-HXUWFJFHSA-N 1 0 384.481 3.328 50 10 GGCARO Cc1ccc(C)c([N+]2=C3SCCCN3[C@@](O)(c3ccc4c(c3)OCCO4)C2)c1 ZINC000002965855 570525214 /nfs/dbraw/zinc/52/52/14/570525214.db2.gz XLLXRHZRFRXBHK-QFIPXVFZSA-N 1 0 397.520 3.245 50 10 GGCARO COc1ccc(OC)c([N+]2=C3SCCCN3[C@](O)(c3ccc(C)cc3C)C2)c1 ZINC000002965895 570525259 /nfs/dbraw/zinc/52/52/59/570525259.db2.gz JCNJXQKSLBWDKU-JOCHJYFZSA-N 1 0 399.536 3.491 50 10 GGCARO COc1ccc(OC)c([N+]2=C3SCCCN3[C@@](O)(c3ccc(C)cc3C)C2)c1 ZINC000002965894 570525335 /nfs/dbraw/zinc/52/53/35/570525335.db2.gz JCNJXQKSLBWDKU-QFIPXVFZSA-N 1 0 399.536 3.491 50 10 GGCARO CCc1ccc([N+]2=C3SCCCN3[C@@](O)(c3ccc(OC)c(OC)c3)C2)cc1 ZINC000002965917 570525438 /nfs/dbraw/zinc/52/54/38/570525438.db2.gz ZGWDBILLCBZSBZ-QFIPXVFZSA-N 1 0 399.536 3.437 50 10 GGCARO O=C(NC[C@@H]1CCC2(CC[NH+](Cc3ccccc3O)CC2)O1)c1ccccc1 ZINC000011995813 570597484 /nfs/dbraw/zinc/59/74/84/570597484.db2.gz BZFQGHUKSAAPSE-FQEVSTJZSA-N 1 0 380.488 3.336 50 10 GGCARO CC[C@H](Oc1cccc(C)c1)C(=O)NCc1ccc(N2CC[NH+](C)CC2)cc1 ZINC000067604926 570783205 /nfs/dbraw/zinc/78/32/05/570783205.db2.gz XZLHFTZEWVAYFY-QFIPXVFZSA-N 1 0 381.520 3.221 50 10 GGCARO Cc1ccc(NC(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CC[NH+](C)CC2)cc1 ZINC000022417545 570890132 /nfs/dbraw/zinc/89/01/32/570890132.db2.gz QYKKDXBZLJNSFK-QFIPXVFZSA-N 1 0 395.551 3.171 50 10 GGCARO COc1ccc(OC)c([N+]2=C3SCCCN3[C@](O)(c3ccc(C)cc3)C2)c1 ZINC000017041165 570938219 /nfs/dbraw/zinc/93/82/19/570938219.db2.gz FDRMHBSOGZLCMN-OAQYLSRUSA-N 1 0 385.509 3.183 50 10 GGCARO CC[C@H](OC[C@H](O)C[NH+]1CCN(c2ccc(OC)cc2)CC1)c1ccccc1 ZINC000023224656 570988019 /nfs/dbraw/zinc/98/80/19/570988019.db2.gz TVUIBCQMARNZQF-GGAORHGYSA-N 1 0 384.520 3.346 50 10 GGCARO CC[C@H](OC[C@@H](O)C[NH+]1CCN(c2ccc(OC)cc2)CC1)c1ccccc1 ZINC000023224654 570988176 /nfs/dbraw/zinc/98/81/76/570988176.db2.gz TVUIBCQMARNZQF-GMAHTHKFSA-N 1 0 384.520 3.346 50 10 GGCARO Cc1ccc(C)c([N+]2=C3SCCCN3[C@](O)(c3ccc([N+](=O)[O-])cc3)C2)c1 ZINC000004086776 1398379185 /nfs/dbraw/zinc/37/91/85/1398379185.db2.gz ZRQAAIXITVBROE-HXUWFJFHSA-N 1 0 384.481 3.382 50 10 GGCARO Cc1cccc([N+]2=C3SCCCN3[C@@](O)(c3cccc([N+](=O)[O-])c3)C2)c1C ZINC000004086755 1398379474 /nfs/dbraw/zinc/37/94/74/1398379474.db2.gz AMACHBLOKMSTMH-FQEVSTJZSA-N 1 0 384.481 3.382 50 10 GGCARO Cc1ccc(S(=O)(=O)NC[C@H](c2ccc3c(c2)CCN3C)[NH+]2CCCC2)cc1 ZINC000008800999 1398847280 /nfs/dbraw/zinc/84/72/80/1398847280.db2.gz AIBQFVBEJLFDTB-JOCHJYFZSA-N 1 0 399.560 3.103 50 10 GGCARO COc1ccccc1C(=O)NC[C@H](c1ccc2c(c1)CCN2C)[NH+]1CCCC1 ZINC000008963321 1398850567 /nfs/dbraw/zinc/85/05/67/1398850567.db2.gz BJDOKFXMOYMSSM-OAQYLSRUSA-N 1 0 379.504 3.254 50 10 GGCARO Cc1ccc(OCC(=O)NC[C@@H](c2ccc3c(c2)CCN3C)[NH+]2CCCC2)cc1 ZINC000008963393 1398850574 /nfs/dbraw/zinc/85/05/74/1398850574.db2.gz PBPANHYPCKKJEI-QHCPKHFHSA-N 1 0 393.531 3.319 50 10 GGCARO COc1ccc(C(=O)NC[C@@H](c2ccc3c(c2)CCN3C)[NH+]2CCCC2)cc1 ZINC000008963200 1398850594 /nfs/dbraw/zinc/85/05/94/1398850594.db2.gz DCFXRLTZZGGKIG-QFIPXVFZSA-N 1 0 379.504 3.254 50 10 GGCARO COc1ccccc1C(=O)NC[C@@H](c1ccc2c(c1)CCN2C)[NH+]1CCCC1 ZINC000008963322 1398850673 /nfs/dbraw/zinc/85/06/73/1398850673.db2.gz BJDOKFXMOYMSSM-NRFANRHFSA-N 1 0 379.504 3.254 50 10 GGCARO CN1CCc2cc([C@H](CNC(=O)COc3ccccc3)[NH+]3CCCC3)ccc21 ZINC000008963222 1398850709 /nfs/dbraw/zinc/85/07/09/1398850709.db2.gz GTHFNFACUMLYIF-QFIPXVFZSA-N 1 0 379.504 3.011 50 10 GGCARO COc1cc(Br)cc([C@@H]2NC(=[NH2+])Nc3nc4ccccc4n32)c1O ZINC000018218194 210218945 /nfs/dbraw/zinc/21/89/45/210218945.db2.gz FCPBUDBBAKOAKP-CQSZACIVSA-N 1 0 388.225 3.010 50 10 GGCARO COc1ccc([C@]2(O)CN(c3ccc(C)cc3)C3=[N+]2CCCS3)cc1OC ZINC000017051186 210201392 /nfs/dbraw/zinc/20/13/92/210201392.db2.gz JROYAAIDDOGUNK-OAQYLSRUSA-N 1 0 385.509 3.183 50 10 GGCARO COc1ccc(C[NH2+][C@H]2COc3c(cccc3OC)C2)cc1Cn1cccn1 ZINC000015074285 210150751 /nfs/dbraw/zinc/15/07/51/210150751.db2.gz DHMYPCPDDNFFEZ-LJQANCHMSA-N 1 0 379.460 3.042 50 10 GGCARO Cc1cccc([N+]2=C3SCCCN3[C@](O)(c3ccc([N+](=O)[O-])cc3)C2)c1C ZINC000004086752 209463095 /nfs/dbraw/zinc/46/30/95/209463095.db2.gz GMBGKVSQFDJNGY-HXUWFJFHSA-N 1 0 384.481 3.382 50 10 GGCARO Cc1ccc(C)c([N+]2=C3SCCCN3[C@@](O)(c3ccc([N+](=O)[O-])cc3)C2)c1 ZINC000004086777 209463214 /nfs/dbraw/zinc/46/32/14/209463214.db2.gz ZRQAAIXITVBROE-FQEVSTJZSA-N 1 0 384.481 3.382 50 10 GGCARO O=C(C1CC[NH+](Cc2ccccc2O)CC1)N1CCN(c2ccccc2F)CC1 ZINC000002828230 209390682 /nfs/dbraw/zinc/39/06/82/209390682.db2.gz ANPWRYMUHBKATI-UHFFFAOYSA-N 1 0 397.494 3.092 50 10 GGCARO COc1cccc2c1OC1(CC[NH+](C)CC1)N1N=C(c3ccccc3O)C[C@H]21 ZINC000010214460 209321350 /nfs/dbraw/zinc/32/13/50/209321350.db2.gz DBRYTMITTJYGIA-GOSISDBHSA-N 1 0 379.460 3.366 50 10 GGCARO COc1cccc2c1OC1(CC[NH+](C)CC1)N1N=C(c3ccc(O)cc3)C[C@H]21 ZINC000010214580 209321060 /nfs/dbraw/zinc/32/10/60/209321060.db2.gz UMSODDDYTGORMH-LJQANCHMSA-N 1 0 379.460 3.366 50 10 GGCARO COc1cccc2c1OC1(CC[NH+](C)CC1)N1N=C(c3ccc(O)cc3)C[C@@H]21 ZINC000010214578 209320420 /nfs/dbraw/zinc/32/04/20/209320420.db2.gz UMSODDDYTGORMH-IBGZPJMESA-N 1 0 379.460 3.366 50 10 GGCARO O=C([C@H]1CCC[N@@H+](Cc2cc(Br)ccc2O)C1)N1CCCCC1 ZINC000001252985 209318094 /nfs/dbraw/zinc/31/80/94/209318094.db2.gz ZMANJYIMOJSBKQ-AWEZNQCLSA-N 1 0 381.314 3.379 50 10 GGCARO C[C@H](Oc1ccccc1Cl)C(=O)NCc1ccc(N2CC[NH+](C)CC2)cc1 ZINC000072139231 211074362 /nfs/dbraw/zinc/07/43/62/211074362.db2.gz OQSRHPMEVQENKQ-INIZCTEOSA-N 1 0 387.911 3.176 50 10 GGCARO CC(C)[C@H]1C[N@H+](Cc2ccc(O)c(O)c2)CCC(=O)N1Cc1ccc(F)cc1 ZINC000071763967 211060764 /nfs/dbraw/zinc/06/07/64/211060764.db2.gz YWHXZHMVARBAGR-LJQANCHMSA-N 1 0 386.467 3.496 50 10 GGCARO Cc1oc2ccc(O)c(CN3CC[NH+](C)CC3)c2c1C(=O)NC1CCCCC1 ZINC000019794019 210297161 /nfs/dbraw/zinc/29/71/61/210297161.db2.gz FTCDLLRIFNIDNF-UHFFFAOYSA-N 1 0 385.508 3.257 50 10 GGCARO CCOc1cccc(C[NH+]2CCN(c3ncnc4c(C)csc43)CC2)c1O ZINC000065394625 136163956 /nfs/dbraw/zinc/16/39/56/136163956.db2.gz FOISPWKLXSUIJS-UHFFFAOYSA-N 1 0 384.505 3.426 50 10 GGCARO C[C@H](SCc1ccccc1)C(=O)NCc1ccc(N2CC[NH+](C)CC2)cc1 ZINC000095481682 136179504 /nfs/dbraw/zinc/17/95/04/136179504.db2.gz SSOPALUMICDVBN-SFHVURJKSA-N 1 0 383.561 3.377 50 10 GGCARO C[C@@H](SCc1ccccc1)C(=O)NCc1ccc(N2CC[NH+](C)CC2)cc1 ZINC000095481683 136179549 /nfs/dbraw/zinc/17/95/49/136179549.db2.gz SSOPALUMICDVBN-GOSISDBHSA-N 1 0 383.561 3.377 50 10 GGCARO COc1ccc(N2CC[N@H+](C[C@H](O)c3c[nH]c4ccc(OC)cc43)C[C@@H]2C)cc1 ZINC000095483317 136179611 /nfs/dbraw/zinc/17/96/11/136179611.db2.gz CBRDUXXEIWYHQP-HJPURHCSSA-N 1 0 395.503 3.429 50 10 GGCARO COc1ccc(N2CC[NH+](C[C@H](O)COc3cccc4ccccc43)CC2)cc1 ZINC000016953922 136202047 /nfs/dbraw/zinc/20/20/47/136202047.db2.gz LBRVDSGNTWYRRL-NRFANRHFSA-N 1 0 392.499 3.410 50 10 GGCARO COc1ccc([C@@]2(O)C[N+](c3cccc(C)c3C)=C3SCCN32)cc1OC ZINC000022404638 570316430 /nfs/dbraw/zinc/31/64/30/570316430.db2.gz JKFFBTQGWJNJFS-NRFANRHFSA-N 1 0 385.509 3.101 50 10 GGCARO COc1ccc(N2CCN([C@H]3CCC[N@H+](Cc4cnc(C)s4)C3)CC2)cc1 ZINC000023375213 570322183 /nfs/dbraw/zinc/32/21/83/570322183.db2.gz LSKLWNIPEZIFJV-IBGZPJMESA-N 1 0 386.565 3.247 50 10 GGCARO COc1ccc(C[N@@H+]2CCC[C@H](N3CCN(c4ccc(F)cc4)CC3)C2)c(O)c1 ZINC000023375132 570358195 /nfs/dbraw/zinc/35/81/95/570358195.db2.gz ONLPRQGTTSYLMH-NRFANRHFSA-N 1 0 399.510 3.327 50 10 GGCARO COc1ccc(C[N@@H+]2CCC[C@@H](N3CCN(c4ccc(F)cc4)CC3)C2)c(O)c1 ZINC000023375131 570358522 /nfs/dbraw/zinc/35/85/22/570358522.db2.gz ONLPRQGTTSYLMH-OAQYLSRUSA-N 1 0 399.510 3.327 50 10 GGCARO CN1CCc2cc([C@@H](CNC(=O)NCc3ccccc3)[NH+]3CCCC3)ccc21 ZINC000035597207 570400040 /nfs/dbraw/zinc/40/00/40/570400040.db2.gz FHASIBSSWGJSNZ-JOCHJYFZSA-N 1 0 378.520 3.315 50 10 GGCARO COc1cc(C2=NN3[C@@H](C2)c2ccccc2OC32CC[NH+](C)CC2)ccc1O ZINC000004812354 570407751 /nfs/dbraw/zinc/40/77/51/570407751.db2.gz KMZDBUVQRWIWFK-SFHVURJKSA-N 1 0 379.460 3.366 50 10 GGCARO COc1cccc(OC)c1C(=O)NC[C@H](c1ccc(N(C)C)cc1)[NH+]1CCCC1 ZINC000005097931 570417184 /nfs/dbraw/zinc/41/71/84/570417184.db2.gz HCMRWDQHKBQUOF-LJQANCHMSA-N 1 0 397.519 3.337 50 10 GGCARO O=[N+]([O-])c1ccc([C@@]2(O)CN(c3ccc(Cl)cc3)C3=[N+]2CCCS3)cc1 ZINC000002966016 570525157 /nfs/dbraw/zinc/52/51/57/570525157.db2.gz ZMDAPEKQNCEBEY-SFHVURJKSA-N 1 0 390.872 3.419 50 10 GGCARO COc1ccc(OC)c([N+]2=C3SCCCN3[C@@](O)(c3ccc(F)cc3)C2)c1 ZINC000002965865 570525303 /nfs/dbraw/zinc/52/53/03/570525303.db2.gz AGNAARCSRVWCHN-FQEVSTJZSA-N 1 0 389.472 3.014 50 10 GGCARO CC(NCCCn1ccnc1)=C1C(=O)N(c2nc3ccccc3s2)N=C1C ZINC000101152961 570542064 /nfs/dbraw/zinc/54/20/64/570542064.db2.gz CDCFJAXCHMCEEF-LGMDPLHJSA-N 1 0 380.477 3.169 50 10 GGCARO Cc1cc(C)c(NC(=O)C(=O)NC[C@@H](c2ccc(N(C)C)cc2)[NH+](C)C)c(C)c1 ZINC000004330475 570574516 /nfs/dbraw/zinc/57/45/16/570574516.db2.gz RTMQNHXDYASUDY-FQEVSTJZSA-N 1 0 396.535 3.035 50 10 GGCARO CN1CCc2cc([C@@H](CNC(=O)COc3ccccc3)[NH+]3CCCC3)ccc21 ZINC000008963221 1398850627 /nfs/dbraw/zinc/85/06/27/1398850627.db2.gz GTHFNFACUMLYIF-JOCHJYFZSA-N 1 0 379.504 3.011 50 10 GGCARO Cc1ccccc1OCC(=O)NC[C@H](c1ccc2c(c1)CCN2C)[NH+]1CCCC1 ZINC000008963390 1398850688 /nfs/dbraw/zinc/85/06/88/1398850688.db2.gz JMBTXGCCNHFNFV-JOCHJYFZSA-N 1 0 393.531 3.319 50 10 GGCARO CN1CCc2cc([C@@H](CNC(=O)Cc3ccc(F)cc3)[NH+]3CCCC3)ccc21 ZINC000008963283 1398850722 /nfs/dbraw/zinc/85/07/22/1398850722.db2.gz DNTAZZXOZYRWIX-JOCHJYFZSA-N 1 0 381.495 3.314 50 10 GGCARO CC[NH+](CC)CC(=O)N1N=C(c2cccs2)C[C@@H]1c1cccc(OC)c1O ZINC000009260790 1398856514 /nfs/dbraw/zinc/85/65/14/1398856514.db2.gz LURJRUSBPVZVKQ-MRXNPFEDSA-N 1 0 387.505 3.482 50 10 GGCARO CN1CCc2cc([C@@H](CNC(=O)COc3ccccc3)[NH+]3CCCCC3)ccc21 ZINC000013007677 1399071890 /nfs/dbraw/zinc/07/18/90/1399071890.db2.gz OPEUIHJIKIRMCX-HSZRJFAPSA-N 1 0 393.531 3.401 50 10 GGCARO CN1[C@@H](c2ccccc2F)[C@@H](C[NH2+]Cc2cc(Cl)ccc2O)C[C@H]1CO ZINC000020779029 1399352683 /nfs/dbraw/zinc/35/26/83/1399352683.db2.gz GNDLHFUIROURJQ-PTSWNOGYSA-N 1 0 378.875 3.328 50 10 GGCARO COc1cccc(C(=O)NC[C@H](c2ccc3c(c2)CCN3C)[NH+]2CCCC2)c1 ZINC000008963327 221065216 /nfs/dbraw/zinc/06/52/16/221065216.db2.gz BLWPQTKKHZCOBD-JOCHJYFZSA-N 1 0 379.504 3.254 50 10 GGCARO CC[NH+](CC)CC(=O)N1N=C(c2cccs2)C[C@H]1c1cccc(OC)c1O ZINC000009260788 221076003 /nfs/dbraw/zinc/07/60/03/221076003.db2.gz LURJRUSBPVZVKQ-INIZCTEOSA-N 1 0 387.505 3.482 50 10 GGCARO O=C(NC[C@H]1CCC2(CC[NH+](Cc3ccccc3O)CC2)O1)c1ccccc1 ZINC000011995814 221141618 /nfs/dbraw/zinc/14/16/18/221141618.db2.gz BZFQGHUKSAAPSE-HXUWFJFHSA-N 1 0 380.488 3.336 50 10 GGCARO CCOc1cccc(C[NH+]2CCC(n3nccc3NC(=O)C3CC3)CC2)c1O ZINC000012454858 221198332 /nfs/dbraw/zinc/19/83/32/221198332.db2.gz FJTJOAIDZHVBFX-UHFFFAOYSA-N 1 0 384.480 3.173 50 10 GGCARO O=C(CCC1CC[NH+](Cc2cc(Cl)ccc2O)CC1)NC[C@@H]1CCCO1 ZINC000012372965 221186195 /nfs/dbraw/zinc/18/61/95/221186195.db2.gz IXQXIWXTARJMEQ-SFHVURJKSA-N 1 0 380.916 3.333 50 10 GGCARO CN1CCc2cc([C@H](CNC(=O)COc3ccccc3)[NH+]3CCCCC3)ccc21 ZINC000013007680 221256367 /nfs/dbraw/zinc/25/63/67/221256367.db2.gz OPEUIHJIKIRMCX-QHCPKHFHSA-N 1 0 393.531 3.401 50 10 GGCARO COc1ccc([C@@]2(O)CN(c3ccc(C)cc3)C3=[N+]2CCCS3)cc1OC ZINC000017051184 221376767 /nfs/dbraw/zinc/37/67/67/221376767.db2.gz JROYAAIDDOGUNK-NRFANRHFSA-N 1 0 385.509 3.183 50 10 GGCARO COc1ccc(N2CCN([C@@H]3CCC[N@H+](Cc4ccccc4O)C3)CC2)cc1 ZINC000096405067 136187040 /nfs/dbraw/zinc/18/70/40/136187040.db2.gz MNGKAULVUKIQSF-OAQYLSRUSA-N 1 0 381.520 3.187 50 10 GGCARO Cc1ccc(S(=O)(=O)NC[C@H](c2ccc3c(c2)CCCN3C)[NH+](C)C)s1 ZINC000008798882 136195723 /nfs/dbraw/zinc/19/57/23/136195723.db2.gz GQTZVFZDTVTOEE-GOSISDBHSA-N 1 0 393.578 3.020 50 10 GGCARO CN(C)c1ccc([C@H]2[NH2+]C[C@@H](CSc3nnc(-c4ccncc4)s3)O2)cc1 ZINC000055243012 222018476 /nfs/dbraw/zinc/01/84/76/222018476.db2.gz OOBBGTAAIFPBQM-IRXDYDNUSA-N 1 0 399.545 3.445 50 10 GGCARO CC(C)[C@@H]1C[N@H+](Cc2ccc(O)c(O)c2)CCC(=O)N1Cc1ccc(F)cc1 ZINC000071763966 222195690 /nfs/dbraw/zinc/19/56/90/222195690.db2.gz YWHXZHMVARBAGR-IBGZPJMESA-N 1 0 386.467 3.496 50 10 GGCARO COc1ccc(N2CC[NH+](CCOc3ccc4c(C)cc(=O)oc4c3)CC2)cc1 ZINC000059938894 536698707 /nfs/dbraw/zinc/69/87/07/536698707.db2.gz JPWMUZSDMPUGAK-UHFFFAOYSA-N 1 0 394.471 3.311 50 10 GGCARO COc1ccc(O)c(C[NH+]2CCN(Cc3ccc(Br)cc3)CC2)c1 ZINC000019362055 564302958 /nfs/dbraw/zinc/30/29/58/564302958.db2.gz WEUOUZYUGSCCBS-UHFFFAOYSA-N 1 0 391.309 3.481 50 10 GGCARO COc1cccc(O)c1C[N@@H+]1CCC[C@@H](N2CCN(c3ccccc3C)CC2)C1 ZINC000020598407 570269179 /nfs/dbraw/zinc/26/91/79/570269179.db2.gz ALDCDBQJRJUPMH-HXUWFJFHSA-N 1 0 395.547 3.496 50 10 GGCARO C[NH+](C)CCCNc1cc(N2CCCC2)c(N)c2c1C(=O)c1ccccc1C2=O ZINC000006664689 570279887 /nfs/dbraw/zinc/27/98/87/570279887.db2.gz BDZHYZOSMDIHSK-UHFFFAOYSA-N 1 0 392.503 3.008 50 10 GGCARO COc1ccc(C[N@@H+]2CCC[C@H](N3CCN(c4ccc(OC)cc4)CC3)C2)cc1 ZINC000020998610 570286740 /nfs/dbraw/zinc/28/67/40/570286740.db2.gz DQPFVUPWHUSKNI-QFIPXVFZSA-N 1 0 395.547 3.490 50 10 GGCARO CN1CCc2cc([C@@H](CNC(=O)NCc3ccc(F)cc3)[NH+]3CCCC3)ccc21 ZINC000035597219 570400069 /nfs/dbraw/zinc/40/00/69/570400069.db2.gz TZYLNPGEXPODIG-JOCHJYFZSA-N 1 0 396.510 3.454 50 10 GGCARO COc1ccc(-n2c(C)c([N+](=O)[O-])c3ccc(O)c(C[NH2+]CCCO)c32)cc1 ZINC000005073598 570428364 /nfs/dbraw/zinc/42/83/64/570428364.db2.gz WGRMFPXFECGWNR-UHFFFAOYSA-N 1 0 385.420 3.033 50 10 GGCARO CCOc1ccc([N+]2=C3SCCCN3[C@](O)(c3ccc(OC)cc3)C2)cc1 ZINC000002965971 570525180 /nfs/dbraw/zinc/52/51/80/570525180.db2.gz GKTUKNYCTCIESK-OAQYLSRUSA-N 1 0 385.509 3.265 50 10 GGCARO O=C(NCc1ccc(N2CCOCC2)cc1)C1CC[NH+](Cc2ccccc2)CC1 ZINC000044910851 570642417 /nfs/dbraw/zinc/64/24/17/570642417.db2.gz ACKTUYCCWZDGAR-UHFFFAOYSA-N 1 0 393.531 3.052 50 10 GGCARO COc1ccc(OC)c([N+]2=C3SCCCN3[C@@](O)(c3ccc(C)cc3)C2)c1 ZINC000017041162 570938069 /nfs/dbraw/zinc/93/80/69/570938069.db2.gz FDRMHBSOGZLCMN-NRFANRHFSA-N 1 0 385.509 3.183 50 10 GGCARO COc1ccc(N2CC[NH+](C[C@@H](O)COc3ccc(C(C)C)cc3)CC2)cc1 ZINC000023224607 570988122 /nfs/dbraw/zinc/98/81/22/570988122.db2.gz KUJVHTBDOQLVJR-OAQYLSRUSA-N 1 0 384.520 3.381 50 10 GGCARO COc1cccc(C[NH+]2CCC(C(=O)N3CCc4ccccc4C3)CC2)c1O ZINC000004725568 1398402394 /nfs/dbraw/zinc/40/23/94/1398402394.db2.gz ZRTFNVJEHADOGU-UHFFFAOYSA-N 1 0 380.488 3.198 50 10 GGCARO CCc1nc(C)c(CN2CCC[C@@H]([NH+]3CCN(c4ccc(OC)cc4)CC3)C2)[nH]1 ZINC000020908020 1399356701 /nfs/dbraw/zinc/35/67/01/1399356701.db2.gz UPTPQPIZLDEGIA-HXUWFJFHSA-N 1 0 397.567 3.076 50 10 GGCARO CCc1nc(C)c(CN2CCC[C@H]([NH+]3CCN(c4ccc(OC)cc4)CC3)C2)[nH]1 ZINC000020908024 1399356793 /nfs/dbraw/zinc/35/67/93/1399356793.db2.gz UPTPQPIZLDEGIA-FQEVSTJZSA-N 1 0 397.567 3.076 50 10 GGCARO CCOc1cccc(C[NH+]2CCC(C(=O)NCc3ccc(OC)cc3)CC2)c1O ZINC000022241690 1399446814 /nfs/dbraw/zinc/44/68/14/1399446814.db2.gz ZDNGGGKWHCAEEU-UHFFFAOYSA-N 1 0 398.503 3.328 50 10 GGCARO COc1ccc(N2CC[NH+](CCCOc3ccc4ccc(=O)oc4c3)CC2)cc1 ZINC000096028218 1410322860 /nfs/dbraw/zinc/32/28/60/1410322860.db2.gz ASMIJHJPVZMASJ-UHFFFAOYSA-N 1 0 394.471 3.393 50 10 GGCARO C[NH+](C)CCC[NH2+][C@H](CC(=O)Nc1ccc(/N=N\c2ccccc2)cc1)C(=O)[O-] ZINC000101090858 1410440909 /nfs/dbraw/zinc/44/09/09/1410440909.db2.gz KJRNIEOGPMQUII-KRXRYSOXSA-N 1 0 397.479 3.425 50 10 GGCARO