smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[NH+](CC)c1ccc(NC=C2C(=O)NC(=O)N(c3cc(OC)ccc3OC)C2=O)cc1 ZINC000006499408 132277488 /nfs/dbraw/zinc/27/74/88/132277488.db2.gz NHIXQANQMAUDNU-JXAWBTAJSA-N 1 2 438.484 3.129 50 10 IGCALO CN(C)c1ccc([C@@H](CNC(=O)c2cccc(Br)c2)[NH+]2CCOCC2)cc1 ZINC000020603900 522243149 /nfs/dbraw/zinc/24/31/49/522243149.db2.gz GABAOKRJQHXJIM-HXUWFJFHSA-N 1 2 432.362 3.318 50 10 IGCALO COc1ccc(N2CC[NH+]([C@H]3CC(=O)N(c4cccc(C(F)(F)F)c4)C3=O)CC2)cc1 ZINC000008432703 556172191 /nfs/dbraw/zinc/17/21/91/556172191.db2.gz GGAYMMPUDMQRQN-IBGZPJMESA-N 1 2 433.430 3.168 50 10 IGCALO O=C(c1cc2ccccc2c(C[NH+]2CCN(c3ccccc3F)CC2)c1O)N1CCOCC1 ZINC000023935940 557126629 /nfs/dbraw/zinc/12/66/29/557126629.db2.gz JNIQRTRNQKWWLC-UHFFFAOYSA-N 1 2 449.526 3.479 50 10 IGCALO COc1ccc(N2CC[NH+]([C@@H](CNC(=O)c3ccc4c(c3)OCO4)c3ccco3)CC2)cc1 ZINC000056946261 563142906 /nfs/dbraw/zinc/14/29/06/563142906.db2.gz OSLCDANVRRUXPZ-NRFANRHFSA-N 1 2 449.507 3.310 50 10 IGCALO COc1ccc(CCC(=O)NC[C@H](c2ccc3c(c2)CCCN3C)[NH+]2CCOCC2)cc1 ZINC000016838288 569162804 /nfs/dbraw/zinc/16/28/04/569162804.db2.gz FTOIVMJUPGVDFP-RUZDIDTESA-N 1 2 437.584 3.200 50 10 IGCALO O=C(CN1C(=O)/C(=C/C(Cl)=C/c2ccccc2)SC1=S)NCCCn1cc[nH+]c1 ZINC000009187697 569510384 /nfs/dbraw/zinc/51/03/84/569510384.db2.gz LJODUCMYPMOMFO-LSQIQBGYSA-N 1 2 446.985 3.414 50 10 IGCALO COc1ccc(N2CC[NH+]([C@H]3CC(=O)N(c4ccc(C(F)(F)F)cc4)C3=O)CC2)cc1 ZINC000013688586 132353580 /nfs/dbraw/zinc/35/35/80/132353580.db2.gz YOSNBZWZDRAEPE-IBGZPJMESA-N 1 2 433.430 3.168 50 10 IGCALO CC1CCN(C(=O)[C@H]2c3ccccc3CC[N@H+]2CC(=O)NCc2ccc(N(C)C)cc2)CC1 ZINC000033312905 520989235 /nfs/dbraw/zinc/98/92/35/520989235.db2.gz JVUDIKOGHINOKR-AREMUKBSSA-N 1 2 448.611 3.227 50 10 IGCALO CC1CCN(C(=O)[C@H]2c3ccccc3CC[N@@H+]2CC(=O)NCc2ccc(N(C)C)cc2)CC1 ZINC000033312905 520989237 /nfs/dbraw/zinc/98/92/37/520989237.db2.gz JVUDIKOGHINOKR-AREMUKBSSA-N 1 2 448.611 3.227 50 10 IGCALO COc1ccc(C2=NN(c3ccc(OC)cc3)C(=O)C2=C(C)NCCc2c[nH]c[nH+]2)cc1 ZINC000009421310 556289583 /nfs/dbraw/zinc/28/95/83/556289583.db2.gz FKPQYLTXJCKTKV-JWGURIENSA-N 1 2 431.496 3.284 50 10 IGCALO COc1ccc(C2=NN(c3ccc(OC)cc3)C(=O)C2=C(C)NCCc2c[nH+]c[nH]2)cc1 ZINC000009421310 556289587 /nfs/dbraw/zinc/28/95/87/556289587.db2.gz FKPQYLTXJCKTKV-JWGURIENSA-N 1 2 431.496 3.284 50 10 IGCALO CC(C)CCN1C(=O)/C(=C/N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)SC1=S ZINC000030819353 556506902 /nfs/dbraw/zinc/50/69/02/556506902.db2.gz CITDIKQDXALSGG-UYRXBGFRSA-N 1 2 433.599 3.281 50 10 IGCALO COc1ccc(C2=NN(c3nc4ccccc4s3)C(=O)C2=CNCCc2c[nH]c[nH+]2)cc1 ZINC000100432866 557261385 /nfs/dbraw/zinc/26/13/85/557261385.db2.gz CCYAOBRXMDDXPL-AQTBWJFISA-N 1 2 444.520 3.495 50 10 IGCALO COc1ccc(C2=NN(c3nc4ccccc4s3)C(=O)C2=CNCCc2c[nH+]c[nH]2)cc1 ZINC000100432866 557261391 /nfs/dbraw/zinc/26/13/91/557261391.db2.gz CCYAOBRXMDDXPL-AQTBWJFISA-N 1 2 444.520 3.495 50 10 IGCALO CN1CCc2cc([C@@H](CNC(=O)CCSc3ccccc3)[NH+]3CCOCC3)ccc21 ZINC000038671945 569466581 /nfs/dbraw/zinc/46/65/81/569466581.db2.gz MIVHOTOCZRSPKB-HSZRJFAPSA-N 1 2 425.598 3.351 50 10 IGCALO CC(C)CCN1C(=O)/C(=C\N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)SC1=S ZINC000020650052 519652451 /nfs/dbraw/zinc/65/24/51/519652451.db2.gz CITDIKQDXALSGG-CPNJWEJPSA-N 1 2 433.599 3.281 50 10 IGCALO COc1ccc(N2CCN(c3nc(NC(C)(C)C)[nH+]c(N4CCCCC4)n3)CC2)cc1 ZINC000001053138 556573793 /nfs/dbraw/zinc/57/37/93/556573793.db2.gz OMNDXCBHUSIAJJ-UHFFFAOYSA-N 1 2 425.581 3.408 50 10 IGCALO COc1ccc(N2CCN(c3nc(N4CCCCC4)nc(NC(C)(C)C)[nH+]3)CC2)cc1 ZINC000001053138 556573796 /nfs/dbraw/zinc/57/37/96/556573796.db2.gz OMNDXCBHUSIAJJ-UHFFFAOYSA-N 1 2 425.581 3.408 50 10 IGCALO C[NH+]1CCN(C2=NC(=O)/C(=C\c3ccc(OCc4ccc([N+](=O)[O-])cc4)cc3)S2)CC1 ZINC000023109642 557004194 /nfs/dbraw/zinc/00/41/94/557004194.db2.gz DCTWDPVDVMVZFI-XSFVSMFZSA-N 1 2 438.509 3.392 50 10 IGCALO CCCS(=O)(=O)NC[C@H](c1ccc(N(C)C)cc1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000017287089 557045183 /nfs/dbraw/zinc/04/51/83/557045183.db2.gz CXUWTTGUNQDDDG-HSZRJFAPSA-N 1 2 448.608 3.084 50 10 IGCALO CCCOc1ccc(N2C(=O)[C@@H]3[C@H](C(C)C)[NH2+]C4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)cc1 ZINC000245324837 568914736 /nfs/dbraw/zinc/91/47/36/568914736.db2.gz AGMQOTOFXQLJCG-HBMCJLEFSA-N 1 2 446.503 3.027 50 10 IGCALO CN(C)c1ccc([C@H](CNC(=O)c2ccc(Br)cc2)[NH+]2CCOCC2)cc1 ZINC000016914308 569166105 /nfs/dbraw/zinc/16/61/05/569166105.db2.gz ITVSFONRYPITRB-FQEVSTJZSA-N 1 2 432.362 3.318 50 10 IGCALO CCc1c(C)c2ccc(O)c(C[NH+]3CCN(Cc4ccc5c(c4)OCO5)CC3)c2oc1=O ZINC000022938175 556508709 /nfs/dbraw/zinc/50/87/09/556508709.db2.gz MMYXDTVMBAESJY-UHFFFAOYSA-N 1 2 436.508 3.416 50 10 IGCALO COc1ccc(N2CC[NH+]([C@H]3CC(=O)N(c4ccc(OC(F)(F)F)cc4)C3=O)CC2)cc1 ZINC000018190186 557246302 /nfs/dbraw/zinc/24/63/02/557246302.db2.gz MBEJJFQLUQXOJU-IBGZPJMESA-N 1 2 449.429 3.048 50 10 IGCALO COc1ccc(N2CC[NH+]([C@@H](CNC(=O)C(C)C)c3ccc4c(c3)OCO4)CC2)cc1 ZINC000090485763 563180507 /nfs/dbraw/zinc/18/05/07/563180507.db2.gz OCFSMXFBBOMCBJ-NRFANRHFSA-N 1 2 425.529 3.059 50 10 IGCALO O=C(CCCN1C(=O)/C(=C\c2cccc(F)c2)SC1=S)NCCCn1cc[nH+]c1 ZINC000009187738 569510367 /nfs/dbraw/zinc/51/03/67/569510367.db2.gz DQMFDZCJCCYJNO-GHRIWEEISA-N 1 2 432.546 3.210 50 10 IGCALO COc1ccc(N2CC[NH+]([C@H]3CC(=O)N(c4cc(Cl)cc(Cl)c4)C3=O)CC2)cc1 ZINC000008426696 132281740 /nfs/dbraw/zinc/28/17/40/132281740.db2.gz HAWKRZWJKPNCEA-IBGZPJMESA-N 1 2 434.323 3.456 50 10 IGCALO C[NH+]1CCN(c2cc(NCCc3ccccc3)c3c(c2N)C(=O)c2ccccc2C3=O)CC1 ZINC000009410179 132315972 /nfs/dbraw/zinc/31/59/72/132315972.db2.gz RLDQFDUWXUTUNK-UHFFFAOYSA-N 1 2 440.547 3.451 50 10 IGCALO CCOc1ccc(C(=O)NC[C@@H](c2ccc(N(C)C)cc2)[NH+]2CCOCC2)cc1OCC ZINC000020603885 520909456 /nfs/dbraw/zinc/90/94/56/520909456.db2.gz WVOHYWDVFBPNDB-QFIPXVFZSA-N 1 2 441.572 3.353 50 10 IGCALO COc1ccc(CCC(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)[NH+]2CCOCC2)cc1 ZINC000016838291 523923376 /nfs/dbraw/zinc/92/33/76/523923376.db2.gz FTOIVMJUPGVDFP-VWLOTQADSA-N 1 2 437.584 3.200 50 10 IGCALO CN(C)c1ccc([C@@H]2NC3=[NH+]CN(Cc4ccccn4)CN3c3nc4ccccc4n32)cc1 ZINC000020101435 556980333 /nfs/dbraw/zinc/98/03/33/556980333.db2.gz DLWSAZSWJRGBFC-HSZRJFAPSA-N 1 2 438.539 3.241 50 10 IGCALO C[NH+]1CCN(C2=NC(=O)/C(=C/c3ccccc3OCc3ccc([N+](=O)[O-])cc3)S2)CC1 ZINC000020358256 557011551 /nfs/dbraw/zinc/01/15/51/557011551.db2.gz UDIGZAXCMGKMGJ-ZHZULCJRSA-N 1 2 438.509 3.392 50 10 IGCALO COc1ccc(N2CC[NH+]([C@H](CNC(=O)C(C)(C)C)c3ccc4c(c3)OCO4)CC2)cc1 ZINC000015882021 568856318 /nfs/dbraw/zinc/85/63/18/568856318.db2.gz SULSYGXTXQZKQK-OAQYLSRUSA-N 1 2 439.556 3.450 50 10 IGCALO COc1ccc(N2CC[NH+]([C@@H](CNC(=O)c3ccco3)c3ccc4c(c3)OCO4)CC2)cc1 ZINC000016953887 569167323 /nfs/dbraw/zinc/16/73/23/569167323.db2.gz RYZOSFBPAZVGKQ-NRFANRHFSA-N 1 2 449.507 3.310 50 10 IGCALO O=C1c2ccccc2-c2onc3c2c1c(NCCO)cc3N1CCN(c2cccc[nH+]2)CC1 ZINC000009641790 132324502 /nfs/dbraw/zinc/32/45/02/132324502.db2.gz AXGDUEBJUURRAT-UHFFFAOYSA-N 1 2 441.491 3.165 50 10 IGCALO CN1CCc2cc([C@H](CNC(=O)c3ccc(Br)cc3)[NH+]3CCOCC3)ccc21 ZINC000022733416 523999524 /nfs/dbraw/zinc/99/95/24/523999524.db2.gz FKJINQHCSCOFRM-NRFANRHFSA-N 1 2 444.373 3.245 50 10 IGCALO COc1ccc(N2CC[NH+]([C@@H]3CC(=O)N(c4cc(Cl)cc(Cl)c4)C3=O)CC2)cc1 ZINC000019831252 556926519 /nfs/dbraw/zinc/92/65/19/556926519.db2.gz HAWKRZWJKPNCEA-LJQANCHMSA-N 1 2 434.323 3.456 50 10 IGCALO COc1ccc(C(=O)c2coc3ccc(O)c(C[NH+]4CCOCC4)c23)c(OC)c1OC ZINC000604419675 557251988 /nfs/dbraw/zinc/25/19/88/557251988.db2.gz SVRWFKZJVCUNPP-UHFFFAOYSA-N 1 2 427.453 3.227 50 10 IGCALO CN(C)c1ccc([C@@H](CNC(=O)c2ccc(Br)cc2)[NH+]2CCOCC2)cc1 ZINC000016914303 569165991 /nfs/dbraw/zinc/16/59/91/569165991.db2.gz ITVSFONRYPITRB-HXUWFJFHSA-N 1 2 432.362 3.318 50 10 IGCALO CN1CCc2cc([C@@H](CNC(=O)c3ccccc3Br)[NH+]3CCOCC3)ccc21 ZINC000022733454 523998277 /nfs/dbraw/zinc/99/82/77/523998277.db2.gz YDFQIMJEXKZIHD-OAQYLSRUSA-N 1 2 444.373 3.245 50 10 IGCALO CN1CCc2cc([C@H](CNC(=O)c3ccccc3Br)[NH+]3CCOCC3)ccc21 ZINC000022733457 523999051 /nfs/dbraw/zinc/99/90/51/523999051.db2.gz YDFQIMJEXKZIHD-NRFANRHFSA-N 1 2 444.373 3.245 50 10 IGCALO CN(C)c1ccc([C@H]2NC3=[NH+]CN(Cc4ccccn4)CN3c3nc4ccccc4n32)cc1 ZINC000020101437 556980338 /nfs/dbraw/zinc/98/03/38/556980338.db2.gz DLWSAZSWJRGBFC-QHCPKHFHSA-N 1 2 438.539 3.241 50 10 IGCALO O=C(c1cc2ccccc2c(C[NH+]2CCN(c3ccc(F)cc3)CC2)c1O)N1CCOCC1 ZINC000023935532 557126280 /nfs/dbraw/zinc/12/62/80/557126280.db2.gz WAHFFXDRQZMGBD-UHFFFAOYSA-N 1 2 449.526 3.479 50 10 IGCALO Cc1ccc(N2C(=O)NC(=O)C(=CNC3CC[NH+](Cc4ccccc4)CC3)C2=O)cc1C ZINC000101229605 557263695 /nfs/dbraw/zinc/26/36/95/557263695.db2.gz CRTIKYSSKDQUGQ-PXLXIMEGSA-N 1 2 432.524 3.024 50 10 IGCALO COc1ccc(N2CC[NH+]([C@@H](CNC(=O)COc3ccccc3)c3ccco3)CC2)cc1 ZINC000056946023 563142894 /nfs/dbraw/zinc/14/28/94/563142894.db2.gz IYNQNILZULYFGL-QHCPKHFHSA-N 1 2 435.524 3.347 50 10 IGCALO COc1ccc(C(=O)NC[C@@H](c2cccnc2)[NH+]2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000016945196 569166907 /nfs/dbraw/zinc/16/69/07/569166907.db2.gz KOGHWLNXPJWMCG-VWLOTQADSA-N 1 2 446.551 3.392 50 10 IGCALO CN(C)c1ccc([C@H](CNC(=O)c2cccc(Br)c2)[NH+]2CCOCC2)cc1 ZINC000020603902 522246907 /nfs/dbraw/zinc/24/69/07/522246907.db2.gz GABAOKRJQHXJIM-FQEVSTJZSA-N 1 2 432.362 3.318 50 10 IGCALO CC[C@H](C)N1C(=O)/C(=C/N(CC[NH+]2CCOCC2)Cc2ccccc2F)SC1=S ZINC000030819348 556506740 /nfs/dbraw/zinc/50/67/40/556506740.db2.gz RRPIOYKEDSSNEG-JQSQVVPISA-N 1 2 437.606 3.460 50 10 IGCALO COc1ccc(N2CC[NH+]([C@@H]3CC(=O)N(c4ccc(OC(F)(F)F)cc4)C3=O)CC2)cc1 ZINC000101932666 557306990 /nfs/dbraw/zinc/30/69/90/557306990.db2.gz MBEJJFQLUQXOJU-LJQANCHMSA-N 1 2 449.429 3.048 50 10 IGCALO COc1ccc(N2CC[NH+]([C@H](CNC(=O)c3cccc(OC)c3)c3cccnc3)CC2)cc1 ZINC000058133980 557314718 /nfs/dbraw/zinc/31/47/18/557314718.db2.gz QLHBPILDUNHYKC-RUZDIDTESA-N 1 2 446.551 3.392 50 10 IGCALO CCCC(=O)NC[C@@H](c1ccc2c(c1)OCO2)[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000024023616 557391652 /nfs/dbraw/zinc/39/16/52/557391652.db2.gz FSGZHFVTNCYKPH-NRFANRHFSA-N 1 2 425.529 3.204 50 10 IGCALO O=C(CCN1C(=O)/C(=C\c2cccc(Cl)c2)SC1=S)NCCCn1cc[nH+]c1 ZINC000009187766 569510496 /nfs/dbraw/zinc/51/04/96/569510496.db2.gz XNTNGHDBAAPYLO-FOWTUZBSSA-N 1 2 434.974 3.334 50 10 IGCALO COc1cccc2ccc(/C=C3/SC(=S)N(CCC[NH+]4CCOCC4)C3=O)nc21 ZINC000013733002 556296855 /nfs/dbraw/zinc/29/68/55/556296855.db2.gz VMHIBNMBDKJHJE-NBVRZTHBSA-N 1 2 429.567 3.167 50 10 IGCALO COC(=O)c1[nH]c2ccccc2c1NC(=O)C[N@@H+]1CCN(c2ccc(OC)cc2)[C@@H](C)C1 ZINC000061943440 556762575 /nfs/dbraw/zinc/76/25/75/556762575.db2.gz NTQRMHAVZVAVFZ-INIZCTEOSA-N 1 2 436.512 3.112 50 10 IGCALO COC(=O)c1[nH]c2ccccc2c1NC(=O)C[N@H+]1CCN(c2ccc(OC)cc2)[C@@H](C)C1 ZINC000061943440 556762577 /nfs/dbraw/zinc/76/25/77/556762577.db2.gz NTQRMHAVZVAVFZ-INIZCTEOSA-N 1 2 436.512 3.112 50 10 IGCALO O=C(c1cc2ccccc2c(C[NH+]2CCN(c3ccccc3)CC2)c1O)N1CCOCC1 ZINC000023908518 557125129 /nfs/dbraw/zinc/12/51/29/557125129.db2.gz KQXZGZIMZNZNSQ-UHFFFAOYSA-N 1 2 431.536 3.340 50 10 IGCALO CCCC(=O)NC[C@H](c1ccc2c(c1)OCO2)[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000024023613 557391611 /nfs/dbraw/zinc/39/16/11/557391611.db2.gz FSGZHFVTNCYKPH-OAQYLSRUSA-N 1 2 425.529 3.204 50 10 IGCALO CCN(C(=O)c1ccccc1-c1ocnc1C(=O)NCC[NH+]1CCOCC1)c1ccccc1 ZINC000065080319 569101346 /nfs/dbraw/zinc/10/13/46/569101346.db2.gz VUDQRDCIPHFDQI-UHFFFAOYSA-N 1 2 448.523 3.070 50 10 IGCALO COc1ccc(C(=O)NC[C@H](c2cccnc2)[NH+]2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000016945201 569166970 /nfs/dbraw/zinc/16/69/70/569166970.db2.gz KOGHWLNXPJWMCG-RUZDIDTESA-N 1 2 446.551 3.392 50 10 IGCALO CCCS(=O)(=O)NC[C@@H](c1ccc(N(C)C)cc1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000017287092 557045268 /nfs/dbraw/zinc/04/52/68/557045268.db2.gz CXUWTTGUNQDDDG-QHCPKHFHSA-N 1 2 448.608 3.084 50 10 IGCALO O=C1N=C(N2CC[NH+](CCO)CC2)S/C1=C\c1cn(Cc2ccccc2)c2ccccc12 ZINC000009668760 569557994 /nfs/dbraw/zinc/55/79/94/569557994.db2.gz PVRYLVJATWSIHT-KQWNVCNZSA-N 1 2 446.576 3.270 50 10 IGCALO O=c1cc(C(F)(F)F)c2ccc(O)c(C[N@@H+]3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)c2o1 ZINC000524730893 569126166 /nfs/dbraw/zinc/12/61/66/569126166.db2.gz BFCNMZMOPIRFOC-OLZOCXBDSA-N 1 2 432.398 3.298 50 10 IGCALO O=c1cc(C(F)(F)F)c2ccc(O)c(C[N@H+]3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)c2o1 ZINC000524730893 569126167 /nfs/dbraw/zinc/12/61/67/569126167.db2.gz BFCNMZMOPIRFOC-OLZOCXBDSA-N 1 2 432.398 3.298 50 10 IGCALO COc1ccc(N2CC[NH+](CC3=CC(C)(C)N4C(=O)C(=O)c5cc(F)cc3c54)CC2)cc1 ZINC000253495693 569283221 /nfs/dbraw/zinc/28/32/21/569283221.db2.gz NWQQYULZTGZCBL-UHFFFAOYSA-N 1 2 435.499 3.361 50 10 IGCALO O=C1c2ccccc2-c2onc3c2c1c(NCc1ccco1)cc3N1CC[NH+](CCO)CC1 ZINC000020322378 569360261 /nfs/dbraw/zinc/36/02/61/569360261.db2.gz UTQKRBMLMVUGOE-UHFFFAOYSA-N 1 2 444.491 3.359 50 10 IGCALO O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=CNC1CC[NH+](Cc2ccccc2)CC1 ZINC000001306259 132241477 /nfs/dbraw/zinc/24/14/77/132241477.db2.gz YJDRGHWJKXLTBJ-XSFVSMFZSA-N 1 2 438.915 3.061 50 10 IGCALO Cc1cc(C(=O)CN2CC[NH+](Cc3ccc4c(c3)CCO4)CC2)c(C)n1-c1ccccn1 ZINC000022808992 526206177 /nfs/dbraw/zinc/20/61/77/526206177.db2.gz RWFVDONALPHBFT-UHFFFAOYSA-N 1 2 430.552 3.425 50 10 IGCALO COC(=O)c1[nH]c2ccccc2c1NC(=O)C[N@@H+]1CCN(c2ccc(OC)cc2)[C@H](C)C1 ZINC000061943439 556762529 /nfs/dbraw/zinc/76/25/29/556762529.db2.gz NTQRMHAVZVAVFZ-MRXNPFEDSA-N 1 2 436.512 3.112 50 10 IGCALO COC(=O)c1[nH]c2ccccc2c1NC(=O)C[N@H+]1CCN(c2ccc(OC)cc2)[C@H](C)C1 ZINC000061943439 556762531 /nfs/dbraw/zinc/76/25/31/556762531.db2.gz NTQRMHAVZVAVFZ-MRXNPFEDSA-N 1 2 436.512 3.112 50 10 IGCALO Cc1ccn2cc(CNC(=O)NCc3ccc(N4CCOCC4)cc3C(F)(F)F)[nH+]c2c1 ZINC000058224747 556773567 /nfs/dbraw/zinc/77/35/67/556773567.db2.gz IFIKMKRDWYQKNI-UHFFFAOYSA-N 1 2 447.461 3.498 50 10 IGCALO CCCOc1ccc(N2C(=O)[C@@H]3[C@@H](C(C)C)[NH2+]C4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)cc1 ZINC000101057369 557217249 /nfs/dbraw/zinc/21/72/49/557217249.db2.gz AGMQOTOFXQLJCG-PWRODBHTSA-N 1 2 446.503 3.027 50 10 IGCALO COc1ccc(N2CC[NH+](CC3=CC(C)(C)N4C(=O)C(=O)c5cc(OC)cc3c54)CC2)cc1 ZINC000253495989 569283208 /nfs/dbraw/zinc/28/32/08/569283208.db2.gz YKDMJQYQIRTKOJ-UHFFFAOYSA-N 1 2 447.535 3.231 50 10 IGCALO C[N@H+](Cc1nnc(SCc2ccccn2)n1C[C@H]1CCCO1)Cc1ccccc1O ZINC000055100380 556734632 /nfs/dbraw/zinc/73/46/32/556734632.db2.gz RYYYAKFNVIBTBH-LJQANCHMSA-N 1 2 425.558 3.482 50 10 IGCALO C[N@@H+](Cc1nnc(SCc2ccccn2)n1C[C@H]1CCCO1)Cc1ccccc1O ZINC000055100380 556734634 /nfs/dbraw/zinc/73/46/34/556734634.db2.gz RYYYAKFNVIBTBH-LJQANCHMSA-N 1 2 425.558 3.482 50 10 IGCALO O=C(CCN1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S)NCCCn1cc[nH+]c1 ZINC000009187672 562967984 /nfs/dbraw/zinc/96/79/84/562967984.db2.gz FVRGPEVGUYERKB-VBKFSLOCSA-N 1 2 434.974 3.334 50 10 IGCALO CCOC(=O)CCc1c(C)c2ccc(O)c(C[NH2+]Cc3ccc4c(c3)OCO4)c2oc1=O ZINC000008764498 569474625 /nfs/dbraw/zinc/47/46/25/569474625.db2.gz BRMJFPSKBOGHMO-UHFFFAOYSA-N 1 2 439.464 3.321 50 10 IGCALO O=C1C(=CNCCCn2cc[nH+]c2)C(=O)N(c2ccccc2)C(=S)N1c1ccccc1 ZINC000020023849 556966122 /nfs/dbraw/zinc/96/61/22/556966122.db2.gz MSVKKUWMZDDTBO-UHFFFAOYSA-N 1 2 431.521 3.112 50 10 IGCALO CCOc1c(Cl)cc(/C=C2/SC(=S)N(CC[NH+]3CCOCC3)C2=O)cc1OC ZINC000098002418 557189176 /nfs/dbraw/zinc/18/91/76/557189176.db2.gz YNKFLEHNRPDQKW-FOWTUZBSSA-N 1 2 442.990 3.281 50 10 IGCALO O=C(CCCN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S)NCCCn1cc[nH+]c1 ZINC000009187763 562968041 /nfs/dbraw/zinc/96/80/41/562968041.db2.gz JOJJKKIUVOUXQZ-LGMDPLHJSA-N 1 2 432.546 3.210 50 10 IGCALO COc1ccc(N2CC[NH+]([C@H](CNC(=O)COc3ccccc3)c3ccco3)CC2)cc1 ZINC000056946025 563142892 /nfs/dbraw/zinc/14/28/92/563142892.db2.gz IYNQNILZULYFGL-HSZRJFAPSA-N 1 2 435.524 3.347 50 10 IGCALO COc1ccc(N2CC[NH+]([C@@H]3CC(=O)N(c4ccc(C(F)(F)F)cc4)C3=O)CC2)cc1 ZINC000008969808 132298933 /nfs/dbraw/zinc/29/89/33/132298933.db2.gz YOSNBZWZDRAEPE-LJQANCHMSA-N 1 2 433.430 3.168 50 10 IGCALO Cc1cc(C(=O)CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c(C)n1-c1ccccn1 ZINC000022802127 526206333 /nfs/dbraw/zinc/20/63/33/526206333.db2.gz JLTVDIZRTREXLR-UHFFFAOYSA-N 1 2 432.524 3.218 50 10 IGCALO COc1ccc2c(c1)c(/C=C1/SC(=S)N(CCC[NH+]3CCOCC3)C1=O)c(C)n2C ZINC000013729424 556294401 /nfs/dbraw/zinc/29/44/01/556294401.db2.gz IAMWEXQZWNBUQN-XSFVSMFZSA-N 1 2 445.610 3.419 50 10 IGCALO COc1ccc(C2=NN(c3ccc([N+](=O)[O-])cc3)C(=O)C2=C(C)NCCc2c[nH]c[nH+]2)cc1 ZINC000100430489 557261115 /nfs/dbraw/zinc/26/11/15/557261115.db2.gz KDCHJSWUWZJEEC-QNGOZBTKSA-N 1 2 446.467 3.184 50 10 IGCALO COc1ccc(C2=NN(c3ccc([N+](=O)[O-])cc3)C(=O)C2=C(C)NCCc2c[nH+]c[nH]2)cc1 ZINC000100430489 557261119 /nfs/dbraw/zinc/26/11/19/557261119.db2.gz KDCHJSWUWZJEEC-QNGOZBTKSA-N 1 2 446.467 3.184 50 10 IGCALO CC(C)S(=O)(=O)N1CC[NH+](Cc2c3c(C(=O)c4ccccc4)coc3ccc2O)CC1 ZINC000252495050 569288033 /nfs/dbraw/zinc/28/80/33/569288033.db2.gz OLQBNGGNPNFHTR-UHFFFAOYSA-N 1 2 442.537 3.225 50 10 IGCALO O=C1c2ccccc2-c2onc3c2c1c(N1CCCCC1)cc3N1CC[NH+](CCO)CC1 ZINC000020322204 569360278 /nfs/dbraw/zinc/36/02/78/569360278.db2.gz DCCYNTVNOKHVGB-UHFFFAOYSA-N 1 2 432.524 3.144 50 10 IGCALO O=C1NC(=S)N(CCc2ccccc2)C(=O)C1=CNc1ccc([NH+]2CCCCC2)cc1 ZINC000017206278 556673196 /nfs/dbraw/zinc/67/31/96/556673196.db2.gz DTIJXUXCBUEVMB-HEHNFIMWSA-N 1 2 434.565 3.459 50 10 IGCALO COc1cc(C(=O)c2coc3ccc(O)c(C[NH+]4CCOCC4)c23)cc(OC)c1OC ZINC000226848373 557809998 /nfs/dbraw/zinc/80/99/98/557809998.db2.gz SKQYSJLGOQBIJX-UHFFFAOYSA-N 1 2 427.453 3.227 50 10 IGCALO COc1ccc(N2CC[NH+](CC(=O)Nc3ccccc3C(=O)NC3CCCC3)CC2)cc1 ZINC000057338539 569431257 /nfs/dbraw/zinc/43/12/57/569431257.db2.gz IVTBILVMRKFALA-UHFFFAOYSA-N 1 2 436.556 3.128 50 10 IGCALO COc1ccc(N2CC[NH+]([C@H](CNC(=O)CC(C)C)c3ccc4c(c3)OCO4)CC2)cc1 ZINC000008601196 132286574 /nfs/dbraw/zinc/28/65/74/132286574.db2.gz HXMTZSJPNNDZKN-JOCHJYFZSA-N 1 2 439.556 3.450 50 10 IGCALO C[NH+]1CCN(c2cc(NCc3ccccc3)c3c(c2N)C(=O)c2ccccc2C3=O)CC1 ZINC000009059797 132301556 /nfs/dbraw/zinc/30/15/56/132301556.db2.gz QBTAEXNQNWPMFU-UHFFFAOYSA-N 1 2 426.520 3.408 50 10 IGCALO COC(=O)CCc1c(C)c2ccc(O)c(C[NH2+]CCc3ccc(OC)cc3)c2oc1=O ZINC000020624022 523121744 /nfs/dbraw/zinc/12/17/44/523121744.db2.gz MVEZWIQMVKRLSL-UHFFFAOYSA-N 1 2 425.481 3.254 50 10 IGCALO Cc1cc(O)c(C[NH+]2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)cc1C ZINC000022310801 525315917 /nfs/dbraw/zinc/31/59/17/525315917.db2.gz OMAXPDQDDOZCAW-UHFFFAOYSA-N 1 2 439.375 3.278 50 10 IGCALO O=C1N=C(N2CC[NH+](CCO)CC2)S/C1=C/c1cn(Cc2ccccc2)c2ccccc12 ZINC000020590419 527044336 /nfs/dbraw/zinc/04/43/36/527044336.db2.gz PVRYLVJATWSIHT-XQNSMLJCSA-N 1 2 446.576 3.270 50 10 IGCALO CN(C)c1ccc(CN(C[C@H]2CCCO2)C(=O)C[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000012563480 522172836 /nfs/dbraw/zinc/17/28/36/522172836.db2.gz MLYGTTBMQVCVDB-RUZDIDTESA-N 1 2 436.600 3.082 50 10 IGCALO CCOC(=O)C1CC[NH+](CC(=O)c2cc(C)n(-c3ccc4c(c3)OCCO4)c2C)CC1 ZINC000015024861 556488819 /nfs/dbraw/zinc/48/88/19/556488819.db2.gz FQPOMNHWJNAQCC-UHFFFAOYSA-N 1 2 426.513 3.323 50 10 IGCALO O=C1NC(=O)N(c2cccc(Cl)c2)C(=O)C1=CNC1CC[NH+](Cc2ccccc2)CC1 ZINC000100799256 556675359 /nfs/dbraw/zinc/67/53/59/556675359.db2.gz PAEQYYMANPWVNR-XSFVSMFZSA-N 1 2 438.915 3.061 50 10 IGCALO C[C@@H]1C[C@@]2(CC(C)(C)C1)NC(=O)N(C[N@H+](C)Cc1ccc(N3CCOCC3)cc1)C2=O ZINC000023673865 557105397 /nfs/dbraw/zinc/10/53/97/557105397.db2.gz GTUAAADDXRIXIT-UUOWRZLLSA-N 1 2 428.577 3.049 50 10 IGCALO C[C@@H]1C[C@@]2(CC(C)(C)C1)NC(=O)N(C[N@@H+](C)Cc1ccc(N3CCOCC3)cc1)C2=O ZINC000023673865 557105399 /nfs/dbraw/zinc/10/53/99/557105399.db2.gz GTUAAADDXRIXIT-UUOWRZLLSA-N 1 2 428.577 3.049 50 10 IGCALO CN1CCCc2cc([C@@H](CNC(=O)COc3ccc(Cl)cc3)[NH+]3CCOCC3)ccc21 ZINC000016838271 569162720 /nfs/dbraw/zinc/16/27/20/569162720.db2.gz ZRDADFGDLBGMBC-HSZRJFAPSA-N 1 2 443.975 3.291 50 10 IGCALO CN1CCCc2cc([C@H](CNC(=O)COc3ccc(Cl)cc3)[NH+]3CCOCC3)ccc21 ZINC000016838273 569162785 /nfs/dbraw/zinc/16/27/85/569162785.db2.gz ZRDADFGDLBGMBC-QHCPKHFHSA-N 1 2 443.975 3.291 50 10 IGCALO CC[NH+]1CCN(Cc2c(O)ccc3c(-c4cc5ccccc5oc4=O)cc(=O)oc32)CC1 ZINC000020605039 521687135 /nfs/dbraw/zinc/68/71/35/521687135.db2.gz HQQDLZIYDGKGOC-UHFFFAOYSA-N 1 2 432.476 3.410 50 10 IGCALO CN(C)c1ccc([C@H](CNC(=O)c2ccc([N+](=O)[O-])cc2Cl)[NH+]2CCOCC2)cc1 ZINC000022664870 522247386 /nfs/dbraw/zinc/24/73/86/522247386.db2.gz FVGZCURIXIVRKX-FQEVSTJZSA-N 1 2 432.908 3.118 50 10 IGCALO COc1ccc(N2CCN(c3ncc4c(n3)CC[N@@H+](Cc3cccc(OC)c3)C4)CC2)cc1 ZINC000021039470 524438927 /nfs/dbraw/zinc/43/89/27/524438927.db2.gz GYCHLPKYALIQGY-UHFFFAOYSA-N 1 2 445.567 3.379 50 10 IGCALO COc1ccc(N2CCN(c3ncc4c(n3)CC[N@H+](Cc3cccc(OC)c3)C4)CC2)cc1 ZINC000021039470 524438933 /nfs/dbraw/zinc/43/89/33/524438933.db2.gz GYCHLPKYALIQGY-UHFFFAOYSA-N 1 2 445.567 3.379 50 10 IGCALO O=C1/C(=C/c2ccc(Br)cc2)SC(=S)N1CCC[NH+]1CCOCC1 ZINC000014244876 556404724 /nfs/dbraw/zinc/40/47/24/556404724.db2.gz WZSUOQHRUBQSGA-QINSGFPZSA-N 1 2 427.389 3.373 50 10 IGCALO O=C1NC(=O)N(c2ccccc2Cl)C(=O)C1=CNC1CC[NH+](Cc2ccccc2)CC1 ZINC000100792483 556673219 /nfs/dbraw/zinc/67/32/19/556673219.db2.gz AUJDRCSKUAOYTQ-NBVRZTHBSA-N 1 2 438.915 3.061 50 10 IGCALO CCOC(=O)C1CC[NH+](CN2C(=O)/C(=C\c3ccc(N(C)C)cc3)SC2=S)CC1 ZINC000020028748 556967863 /nfs/dbraw/zinc/96/78/63/556967863.db2.gz IULCEPZGMPAXGC-QGOAFFKASA-N 1 2 433.599 3.186 50 10 IGCALO O=C1NC(=O)N(c2ccccc2)C(=O)C1=CNCCC1CC[NH+](Cc2ccccc2)CC1 ZINC000020622914 527048446 /nfs/dbraw/zinc/04/84/46/527048446.db2.gz XZRZRLRQIVPOIR-XLNRJJMWSA-N 1 2 432.524 3.045 50 10 IGCALO COc1ccc(N2CC[NH+](CCNC(=O)c3noc4c3COc3ccc(C)cc3-4)CC2)cc1 ZINC000032920436 556640748 /nfs/dbraw/zinc/64/07/48/556640748.db2.gz APEJFLICCIPYAR-UHFFFAOYSA-N 1 2 448.523 3.103 50 10 IGCALO Cc1[nH+]c[nH]c1CSCCNC(=O)c1ccc(Cn2c3ccccc3nc(C)c2=O)cc1 ZINC000033005953 556655306 /nfs/dbraw/zinc/65/53/06/556655306.db2.gz YAKNXOPPCPVQQN-UHFFFAOYSA-N 1 2 447.564 3.448 50 10 IGCALO COc1cc(/C=C2/SC(N3CC[NH+](Cc4ccccc4)CC3)=NC2=O)cc(OC)c1O ZINC000013624129 556704163 /nfs/dbraw/zinc/70/41/63/556704163.db2.gz AFYGHLKIHJAGED-XSFVSMFZSA-N 1 2 439.537 3.198 50 10 IGCALO Cn1c(-c2ccccc2)cnc1SCC(=O)NC[C@@H]1C[N@H+](Cc2ccccc2)CCO1 ZINC000024975827 557184541 /nfs/dbraw/zinc/18/45/41/557184541.db2.gz LICGPZNVPRWVPD-OAQYLSRUSA-N 1 2 436.581 3.196 50 10 IGCALO Cn1c(-c2ccccc2)cnc1SCC(=O)NC[C@@H]1C[N@@H+](Cc2ccccc2)CCO1 ZINC000024975827 557184545 /nfs/dbraw/zinc/18/45/45/557184545.db2.gz LICGPZNVPRWVPD-OAQYLSRUSA-N 1 2 436.581 3.196 50 10 IGCALO COc1ccc(C(=O)c2coc3ccc(O)c(C[NH+]4CCN(C)CC4)c23)c(OC)c1OC ZINC000604419288 557251098 /nfs/dbraw/zinc/25/10/98/557251098.db2.gz KAUOQJLOQUWETA-UHFFFAOYSA-N 1 2 440.496 3.143 50 10 IGCALO COc1ccc(C(=O)c2coc3ccc(O)c(CN4CC[NH+](C)CC4)c23)c(OC)c1OC ZINC000604419288 557251102 /nfs/dbraw/zinc/25/11/02/557251102.db2.gz KAUOQJLOQUWETA-UHFFFAOYSA-N 1 2 440.496 3.143 50 10 IGCALO COc1ccc(N2CC[NH+]([C@H](CNC(=O)c3ccc4c(c3)OCO4)c3ccco3)CC2)cc1 ZINC000056946263 563142897 /nfs/dbraw/zinc/14/28/97/563142897.db2.gz OSLCDANVRRUXPZ-OAQYLSRUSA-N 1 2 449.507 3.310 50 10 IGCALO CN1CCc2cc([C@H](CNC(=O)CCSc3ccccc3)[NH+]3CCOCC3)ccc21 ZINC000038671947 569466604 /nfs/dbraw/zinc/46/66/04/569466604.db2.gz MIVHOTOCZRSPKB-QHCPKHFHSA-N 1 2 425.598 3.351 50 10 IGCALO COc1ccc2nc(/C=C3/SC(=S)N(CCC[NH+]4CCOCC4)C3=O)ccc2c1 ZINC000013721178 556290294 /nfs/dbraw/zinc/29/02/94/556290294.db2.gz PLHFTSCRPKYVAV-XMHGGMMESA-N 1 2 429.567 3.167 50 10 IGCALO CCOc1cc(/C=C2/SC(=S)N(CC[NH+]3CCOCC3)C2=O)cc(Cl)c1OC ZINC000098002417 557189198 /nfs/dbraw/zinc/18/91/98/557189198.db2.gz IESKMWJDVRXFJS-FOWTUZBSSA-N 1 2 442.990 3.281 50 10 IGCALO COc1ccc(C(=O)c2coc3ccc(O)c(C[NH+]4CCN(c5cnccn5)CC4)c23)cc1 ZINC000218557860 557207360 /nfs/dbraw/zinc/20/73/60/557207360.db2.gz XIPOXZRQEJBBFU-UHFFFAOYSA-N 1 2 444.491 3.490 50 10 IGCALO COc1ccc(N2CC[NH+](CCC[NH2+]Cc3c4ccccc4n(C)c3C(=O)[O-])CC2)cc1 ZINC000020379349 569362528 /nfs/dbraw/zinc/36/25/28/569362528.db2.gz VLSDCZXCJUMTFX-UHFFFAOYSA-N 1 2 436.556 3.187 50 10 IGCALO COc1cc(/C=C2\SC(N3CC[NH+](Cc4ccccc4)CC3)=NC2=O)cc(OC)c1O ZINC000009188901 556252069 /nfs/dbraw/zinc/25/20/69/556252069.db2.gz AFYGHLKIHJAGED-ZHZULCJRSA-N 1 2 439.537 3.198 50 10 IGCALO C[N@H+](Cc1nnc(SCc2ccccn2)n1C[C@@H]1CCCO1)Cc1ccccc1O ZINC000055100378 556734608 /nfs/dbraw/zinc/73/46/08/556734608.db2.gz RYYYAKFNVIBTBH-IBGZPJMESA-N 1 2 425.558 3.482 50 10 IGCALO C[N@@H+](Cc1nnc(SCc2ccccn2)n1C[C@@H]1CCCO1)Cc1ccccc1O ZINC000055100378 556734609 /nfs/dbraw/zinc/73/46/09/556734609.db2.gz RYYYAKFNVIBTBH-IBGZPJMESA-N 1 2 425.558 3.482 50 10 IGCALO C[NH+]1CCN(C2=NC(=O)/C(=C/c3ccc(OCc4ccc([N+](=O)[O-])cc4)cc3)S2)CC1 ZINC000020358082 557011655 /nfs/dbraw/zinc/01/16/55/557011655.db2.gz DCTWDPVDVMVZFI-ZHZULCJRSA-N 1 2 438.509 3.392 50 10 IGCALO Cc1cc(C)c(O)c(C[NH+]2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)c1 ZINC000049605859 557115199 /nfs/dbraw/zinc/11/51/99/557115199.db2.gz QNPKWKCBWPUUKI-UHFFFAOYSA-N 1 2 445.404 3.340 50 10 IGCALO CN(C)c1ccc([C@@H](CNC(=O)c2ccc([N+](=O)[O-])cc2Cl)[NH+]2CCOCC2)cc1 ZINC000022664865 522241182 /nfs/dbraw/zinc/24/11/82/522241182.db2.gz FVGZCURIXIVRKX-HXUWFJFHSA-N 1 2 432.908 3.118 50 10 IGCALO CN1CCc2cc([C@H](CNC(=O)c3cccc(Br)c3)[NH+]3CCOCC3)ccc21 ZINC000022733405 523999328 /nfs/dbraw/zinc/99/93/28/523999328.db2.gz LXVJCUHTBKQSNJ-NRFANRHFSA-N 1 2 444.373 3.245 50 10 IGCALO O=C1/C(=C/c2cc(Br)ccc2F)SC(=S)N1CC[NH+]1CCOCC1 ZINC000012799230 526938340 /nfs/dbraw/zinc/93/83/40/526938340.db2.gz DYDAZASKDCJWPG-UVTDQMKNSA-N 1 2 431.352 3.122 50 10 IGCALO C[C@H]1C[C@@]2(CC(C)(C)C1)NC(=O)N(C[N@H+](C)Cc1ccc(N3CCOCC3)cc1)C2=O ZINC000023673861 557105367 /nfs/dbraw/zinc/10/53/67/557105367.db2.gz GTUAAADDXRIXIT-KOSHJBKYSA-N 1 2 428.577 3.049 50 10 IGCALO C[C@H]1C[C@@]2(CC(C)(C)C1)NC(=O)N(C[N@@H+](C)Cc1ccc(N3CCOCC3)cc1)C2=O ZINC000023673861 557105371 /nfs/dbraw/zinc/10/53/71/557105371.db2.gz GTUAAADDXRIXIT-KOSHJBKYSA-N 1 2 428.577 3.049 50 10 IGCALO CCCOc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](C(C)C)[NH2+]C32C(=O)c3ccccc3C2=O)cc1 ZINC000101057362 557217150 /nfs/dbraw/zinc/21/71/50/557217150.db2.gz AGMQOTOFXQLJCG-PCCBWWKXSA-N 1 2 446.503 3.027 50 10 IGCALO O=C1NC(=O)N(c2ccccc2Cl)C(=O)C1=CNC1CC[NH+](Cc2ccccc2)CC1 ZINC000002304288 132251695 /nfs/dbraw/zinc/25/16/95/132251695.db2.gz AUJDRCSKUAOYTQ-JXAWBTAJSA-N 1 2 438.915 3.061 50 10 IGCALO CN(C)c1ccc(CNC(=O)C[N@H+]2CC=C(c3cnn(-c4ccc(F)cc4)c3)CC2)cc1 ZINC000035404664 522188942 /nfs/dbraw/zinc/18/89/42/522188942.db2.gz HOQKSDZORUUUCR-UHFFFAOYSA-N 1 2 433.531 3.483 50 10 IGCALO CN(C)c1ccc(CNC(=O)C[N@@H+]2CC=C(c3cnn(-c4ccc(F)cc4)c3)CC2)cc1 ZINC000035404664 522188954 /nfs/dbraw/zinc/18/89/54/522188954.db2.gz HOQKSDZORUUUCR-UHFFFAOYSA-N 1 2 433.531 3.483 50 10 IGCALO O=C1/C(=C\N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)SC(=S)N1c1ccccc1 ZINC000013689592 556278952 /nfs/dbraw/zinc/27/89/52/556278952.db2.gz ZHHGGJKJOGAXJD-XSFVSMFZSA-N 1 2 439.562 3.439 50 10 IGCALO COc1ccc(N2CC[NH+]([C@@H](CNC(=O)c3cccc(OC)c3)c3cccnc3)CC2)cc1 ZINC000058133972 557314666 /nfs/dbraw/zinc/31/46/66/557314666.db2.gz QLHBPILDUNHYKC-VWLOTQADSA-N 1 2 446.551 3.392 50 10 IGCALO COc1ccc(N2CC[NH+]([C@H](CNS(=O)(=O)c3ccccc3)c3ccco3)CC2)cc1 ZINC000016953912 569167330 /nfs/dbraw/zinc/16/73/30/569167330.db2.gz WZCVOLNHHIHDIK-JOCHJYFZSA-N 1 2 441.553 3.130 50 10 IGCALO O=C1NC(=O)N(c2cccc(Cl)c2)C(=O)C1=CNC1CC[NH+](Cc2ccccc2)CC1 ZINC000002309078 132251866 /nfs/dbraw/zinc/25/18/66/132251866.db2.gz PAEQYYMANPWVNR-ZHZULCJRSA-N 1 2 438.915 3.061 50 10 IGCALO COc1ccc(C[N@@H+]2CCc3nc(N4CCN(c5ccc(OC)cc5)CC4)ncc3C2)cc1 ZINC000021640096 524039662 /nfs/dbraw/zinc/03/96/62/524039662.db2.gz BFOJFICOYWHWLN-UHFFFAOYSA-N 1 2 445.567 3.379 50 10 IGCALO COc1ccc(C[N@H+]2CCc3nc(N4CCN(c5ccc(OC)cc5)CC4)ncc3C2)cc1 ZINC000021640096 524039666 /nfs/dbraw/zinc/03/96/66/524039666.db2.gz BFOJFICOYWHWLN-UHFFFAOYSA-N 1 2 445.567 3.379 50 10 IGCALO COc1ccc(N2CC[NH+]([C@@H](CNS(=O)(=O)c3ccccc3)c3ccco3)CC2)cc1 ZINC000016953909 524430975 /nfs/dbraw/zinc/43/09/75/524430975.db2.gz WZCVOLNHHIHDIK-QFIPXVFZSA-N 1 2 441.553 3.130 50 10 IGCALO CCCOc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](C(C)C)[NH2+]C32C(=O)c3ccccc3C2=O)cc1 ZINC000013143038 556487238 /nfs/dbraw/zinc/48/72/38/556487238.db2.gz AGMQOTOFXQLJCG-ACRUOGEOSA-N 1 2 446.503 3.027 50 10 IGCALO CC[C@@H](C)N1C(=O)/C(=C/N(CC[NH+]2CCOCC2)Cc2ccccc2F)SC1=S ZINC000030819346 556506846 /nfs/dbraw/zinc/50/68/46/556506846.db2.gz RRPIOYKEDSSNEG-URTGMZOISA-N 1 2 437.606 3.460 50 10 IGCALO COc1ccc(N2CC[NH+]([C@H](CNC(=O)c3ccco3)c3ccc4c(c3)OCO4)CC2)cc1 ZINC000016953889 569167360 /nfs/dbraw/zinc/16/73/60/569167360.db2.gz RYZOSFBPAZVGKQ-OAQYLSRUSA-N 1 2 449.507 3.310 50 10 IGCALO COC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)C[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000057050793 569429225 /nfs/dbraw/zinc/42/92/25/569429225.db2.gz FEQOIBJJNAZCBI-UHFFFAOYSA-N 1 2 436.512 3.032 50 10 IGCALO COC(=O)c1sc2nc3c(c(-c4cc(OC)c(OC)c(OC)c4)c2c1N)C[N@@H+](C)CC3 ZINC000009420209 569532636 /nfs/dbraw/zinc/53/26/36/569532636.db2.gz GQCDYXOPRVPTJR-UHFFFAOYSA-N 1 2 443.525 3.346 50 10 IGCALO COC(=O)c1sc2nc3c(c(-c4cc(OC)c(OC)c(OC)c4)c2c1N)C[N@H+](C)CC3 ZINC000009420209 569532637 /nfs/dbraw/zinc/53/26/37/569532637.db2.gz GQCDYXOPRVPTJR-UHFFFAOYSA-N 1 2 443.525 3.346 50 10 IGCALO Cc1ccc(COc2ccc(/C=C3\SC(N4CC[NH+](CCO)CC4)=NC3=O)cc2)cc1 ZINC000009187902 556250780 /nfs/dbraw/zinc/25/07/80/556250780.db2.gz QKQLTDBTZVTAII-JWGURIENSA-N 1 2 437.565 3.154 50 10 IGCALO CC(NCC[NH+]1CCOCC1)=C1C(=O)N(c2nc3ccccc3s2)N=C1c1ccccc1 ZINC000019646343 556840545 /nfs/dbraw/zinc/84/05/45/556840545.db2.gz OMSMVCDZIFCAOL-FXBPSFAMSA-N 1 2 447.564 3.243 50 10 IGCALO Cc1cc(C)c(N2C(=O)NC(=O)C(=CNC3CC[NH+](Cc4ccccc4)CC3)C2=O)c(C)c1 ZINC000019997564 556957392 /nfs/dbraw/zinc/95/73/92/556957392.db2.gz ANDUNTDNOOWLFB-JCMHNJIXSA-N 1 2 446.551 3.333 50 10 IGCALO COc1ccc(N2CC[NH+]([C@@H](CNC(=O)C(C)(C)C)c3ccc4c(c3)OCO4)CC2)cc1 ZINC000015882020 568856344 /nfs/dbraw/zinc/85/63/44/568856344.db2.gz SULSYGXTXQZKQK-NRFANRHFSA-N 1 2 439.556 3.450 50 10 IGCALO CCc1cc2c(C)cc(=O)oc2c(C[NH+]2CCN(Cc3ccc4c(c3)OCO4)CC2)c1O ZINC000022917968 523845903 /nfs/dbraw/zinc/84/59/03/523845903.db2.gz AFAWGCMKQUITFC-UHFFFAOYSA-N 1 2 436.508 3.416 50 10 IGCALO CN1CCc2cc([C@@H](CNC(=O)c3ccc(Br)cc3)[NH+]3CCOCC3)ccc21 ZINC000022733413 523998658 /nfs/dbraw/zinc/99/86/58/523998658.db2.gz FKJINQHCSCOFRM-OAQYLSRUSA-N 1 2 444.373 3.245 50 10 IGCALO COc1ccc(N2CC[NH+](CCNC(=O)c3noc4c3CCc3sccc3-4)CC2)cc1 ZINC000015733221 524423304 /nfs/dbraw/zinc/42/33/04/524423304.db2.gz SGFFFJLJDAJFHM-UHFFFAOYSA-N 1 2 438.553 3.062 50 10 IGCALO COc1ccc(N2CCN(c3[nH+]ccc4ccc(C(=O)N5CCOCC5)cc43)CC2)cc1 ZINC000035512254 524437736 /nfs/dbraw/zinc/43/77/36/524437736.db2.gz LWQWLKZAXHTPRE-UHFFFAOYSA-N 1 2 432.524 3.042 50 10 IGCALO Cc1ccc(N2C(=O)NC(=O)C(=CNC3CC[NH+](Cc4ccccc4)CC3)C2=O)cc1C ZINC000020479840 524923932 /nfs/dbraw/zinc/92/39/32/524923932.db2.gz CRTIKYSSKDQUGQ-JCMHNJIXSA-N 1 2 432.524 3.024 50 10 IGCALO Cc1cc(O)c(C[NH+]2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)cc1C(C)C ZINC000025479876 557211932 /nfs/dbraw/zinc/21/19/32/557211932.db2.gz DIFPRNRCBGBWMT-UHFFFAOYSA-N 1 2 433.530 3.239 50 10 IGCALO COc1cccc(/C=C2\SC(=S)N(CCCC(=O)NCCCn3cc[nH+]c3)C2=O)c1 ZINC000054360648 568940589 /nfs/dbraw/zinc/94/05/89/568940589.db2.gz ONLQRRYXGKCWCY-JXAWBTAJSA-N 1 2 444.582 3.080 50 10 IGCALO Cc1[nH+]c[nH]c1CSCCNC(=O)c1ccccc1NC(=O)C1=C(C)OCCS1 ZINC000009117168 569503046 /nfs/dbraw/zinc/50/30/46/569503046.db2.gz HOKLZIYQEPTBOC-UHFFFAOYSA-N 1 2 432.571 3.315 50 10 IGCALO COc1ccc(N2CC[NH+]([C@@H](CNC(=O)CC(C)C)c3ccc4c(c3)OCO4)CC2)cc1 ZINC000008601195 132286563 /nfs/dbraw/zinc/28/65/63/132286563.db2.gz HXMTZSJPNNDZKN-QFIPXVFZSA-N 1 2 439.556 3.450 50 10 IGCALO CCOc1ccc(C(=O)NC[C@H](c2ccc(N(C)C)cc2)[NH+]2CCOCC2)cc1OCC ZINC000020603883 520911374 /nfs/dbraw/zinc/91/13/74/520911374.db2.gz WVOHYWDVFBPNDB-JOCHJYFZSA-N 1 2 441.572 3.353 50 10 IGCALO CN(C)c1ccc([C@H](CNC(=O)c2ccccc2Br)[NH+]2CCOCC2)cc1 ZINC000020603962 522247899 /nfs/dbraw/zinc/24/78/99/522247899.db2.gz CSBUWOHCAUCFHY-FQEVSTJZSA-N 1 2 432.362 3.318 50 10 IGCALO COc1ccc(Cl)cc1C(=O)NC[C@H](c1ccc2c(c1)CCN2C)[NH+]1CCOCC1 ZINC000022733310 524197052 /nfs/dbraw/zinc/19/70/52/524197052.db2.gz CYOMVSWYJFVSKM-OAQYLSRUSA-N 1 2 429.948 3.144 50 10 IGCALO Cc1cc(/C=C2\SC(=S)N(CC[NH+]3CCOCC3)C2=O)cc(C)c1OC(F)F ZINC000012767966 526092981 /nfs/dbraw/zinc/09/29/81/526092981.db2.gz RFFFVNRUOYDQGC-PTNGSMBKSA-N 1 2 428.526 3.438 50 10 IGCALO COc1ccc(N2CCN(C(=O)C3CCN(c4[nH]c5ccc(C)cc5[nH+]4)CC3)CC2)cc1 ZINC000008599362 536677770 /nfs/dbraw/zinc/67/77/70/536677770.db2.gz PLUHVWDCAKYZNT-UHFFFAOYSA-N 1 2 433.556 3.445 50 10 IGCALO COc1ccc(N2CCN(C(=O)C3CCN(c4[nH]c5cc(C)ccc5[nH+]4)CC3)CC2)cc1 ZINC000008599362 536677774 /nfs/dbraw/zinc/67/77/74/536677774.db2.gz PLUHVWDCAKYZNT-UHFFFAOYSA-N 1 2 433.556 3.445 50 10 IGCALO COc1ccc(N2CCN(C(=O)C[N@H+](C)Cc3c(C)nn(-c4ccccc4)c3C)CC2)cc1 ZINC000032543855 556284692 /nfs/dbraw/zinc/28/46/92/556284692.db2.gz IEVIWPCIFYXRSS-UHFFFAOYSA-N 1 2 447.583 3.278 50 10 IGCALO COc1ccc(N2CCN(C(=O)C[N@@H+](C)Cc3c(C)nn(-c4ccccc4)c3C)CC2)cc1 ZINC000032543855 556284697 /nfs/dbraw/zinc/28/46/97/556284697.db2.gz IEVIWPCIFYXRSS-UHFFFAOYSA-N 1 2 447.583 3.278 50 10 IGCALO CC1CCN(C(=O)[C@@H]2c3ccccc3CC[N@H+]2CC(=O)NCc2ccc(N(C)C)cc2)CC1 ZINC000033312906 557097547 /nfs/dbraw/zinc/09/75/47/557097547.db2.gz JVUDIKOGHINOKR-SANMLTNESA-N 1 2 448.611 3.227 50 10 IGCALO CC1CCN(C(=O)[C@@H]2c3ccccc3CC[N@@H+]2CC(=O)NCc2ccc(N(C)C)cc2)CC1 ZINC000033312906 557097552 /nfs/dbraw/zinc/09/75/52/557097552.db2.gz JVUDIKOGHINOKR-SANMLTNESA-N 1 2 448.611 3.227 50 10 IGCALO C[C@H]1C[C@]2(CC(C)(C)C1)NC(=O)N(C[N@H+](C)Cc1ccc(N3CCOCC3)cc1)C2=O ZINC000023673853 557105337 /nfs/dbraw/zinc/10/53/37/557105337.db2.gz GTUAAADDXRIXIT-HOYKHHGWSA-N 1 2 428.577 3.049 50 10 IGCALO C[C@H]1C[C@]2(CC(C)(C)C1)NC(=O)N(C[N@@H+](C)Cc1ccc(N3CCOCC3)cc1)C2=O ZINC000023673853 557105340 /nfs/dbraw/zinc/10/53/40/557105340.db2.gz GTUAAADDXRIXIT-HOYKHHGWSA-N 1 2 428.577 3.049 50 10 IGCALO O=C(CCN1C(=O)/C(=C\C=C\c2ccccc2)SC1=S)NCCCn1cc[nH+]c1 ZINC000009187768 569510438 /nfs/dbraw/zinc/51/04/38/569510438.db2.gz IGAMEYZRZOSIFX-FNARSPSRSA-N 1 2 426.567 3.237 50 10 IGCALO COc1ccc(Cl)cc1C(=O)NC[C@@H](c1ccc2c(c1)CCN2C)[NH+]1CCOCC1 ZINC000022733312 524197541 /nfs/dbraw/zinc/19/75/41/524197541.db2.gz CYOMVSWYJFVSKM-NRFANRHFSA-N 1 2 429.948 3.144 50 10 IGCALO CC[NH+](CC)c1ccc(NC=C2C(=O)NC(=O)N(c3cc(OC)ccc3OC)C2=O)cc1 ZINC000100762457 556667753 /nfs/dbraw/zinc/66/77/53/556667753.db2.gz NHIXQANQMAUDNU-NBVRZTHBSA-N 1 2 438.484 3.129 50 10 IGCALO O=C(NCc1ccc(N2CCCC2)cc1)c1ccc(S(=O)(=O)Nc2cc[nH+]cc2)cc1 ZINC000040089164 569487069 /nfs/dbraw/zinc/48/70/69/569487069.db2.gz ZSEWFDKFDQMFEC-UHFFFAOYSA-N 1 2 436.537 3.413 50 10 IGCALO Cc1cc(C)c(N2C(=O)NC(=O)C(=CNC3CC[NH+](Cc4ccccc4)CC3)C2=O)c(C)c1 ZINC000100781525 556669748 /nfs/dbraw/zinc/66/97/48/556669748.db2.gz ANDUNTDNOOWLFB-PXLXIMEGSA-N 1 2 446.551 3.333 50 10 IGCALO COc1ccc(N2CC[NH+]([C@@H]3CC(=O)N(c4cccc(C(F)(F)F)c4)C3=O)CC2)cc1 ZINC000018249982 556688141 /nfs/dbraw/zinc/68/81/41/556688141.db2.gz GGAYMMPUDMQRQN-LJQANCHMSA-N 1 2 433.430 3.168 50 10 IGCALO Cn1c(-c2ccccc2)cnc1SCC(=O)NC[C@H]1C[N@H+](Cc2ccccc2)CCO1 ZINC000024975832 557184726 /nfs/dbraw/zinc/18/47/26/557184726.db2.gz LICGPZNVPRWVPD-NRFANRHFSA-N 1 2 436.581 3.196 50 10 IGCALO Cn1c(-c2ccccc2)cnc1SCC(=O)NC[C@H]1C[N@@H+](Cc2ccccc2)CCO1 ZINC000024975832 557184729 /nfs/dbraw/zinc/18/47/29/557184729.db2.gz LICGPZNVPRWVPD-NRFANRHFSA-N 1 2 436.581 3.196 50 10 IGCALO CC1CCN(c2cc(N3CC[NH+](CCO)CC3)c3noc4c3c2C(=O)c2ccccc2-4)CC1 ZINC000020322392 569360200 /nfs/dbraw/zinc/36/02/00/569360200.db2.gz MQFZSDPRYJWDFF-UHFFFAOYSA-N 1 2 446.551 3.390 50 10 IGCALO CN(C)c1ccc(CN(C[C@@H]2CCCO2)C(=O)C[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000012563477 522173710 /nfs/dbraw/zinc/17/37/10/522173710.db2.gz MLYGTTBMQVCVDB-VWLOTQADSA-N 1 2 436.600 3.082 50 10 IGCALO CN(C)c1ccc([C@@H](CNC(=O)c2ccccc2Br)[NH+]2CCOCC2)cc1 ZINC000020603959 522241066 /nfs/dbraw/zinc/24/10/66/522241066.db2.gz CSBUWOHCAUCFHY-HXUWFJFHSA-N 1 2 432.362 3.318 50 10 IGCALO CN1CCc2cc([C@@H](CNC(=O)c3cccc(Br)c3)[NH+]3CCOCC3)ccc21 ZINC000022733402 523998433 /nfs/dbraw/zinc/99/84/33/523998433.db2.gz LXVJCUHTBKQSNJ-OAQYLSRUSA-N 1 2 444.373 3.245 50 10 IGCALO C[NH+]1CCN(C2=NC(=O)/C(=C\c3ccccc3OCc3ccc([N+](=O)[O-])cc3)S2)CC1 ZINC000023109668 557004183 /nfs/dbraw/zinc/00/41/83/557004183.db2.gz UDIGZAXCMGKMGJ-XSFVSMFZSA-N 1 2 438.509 3.392 50 10 IGCALO C[C@@H]1C[C@]2(CC(C)(C)C1)NC(=O)N(C[N@H+](C)Cc1ccc(N3CCOCC3)cc1)C2=O ZINC000023673857 557105343 /nfs/dbraw/zinc/10/53/43/557105343.db2.gz GTUAAADDXRIXIT-MHECFPHRSA-N 1 2 428.577 3.049 50 10 IGCALO C[C@@H]1C[C@]2(CC(C)(C)C1)NC(=O)N(C[N@@H+](C)Cc1ccc(N3CCOCC3)cc1)C2=O ZINC000023673857 557105346 /nfs/dbraw/zinc/10/53/46/557105346.db2.gz GTUAAADDXRIXIT-MHECFPHRSA-N 1 2 428.577 3.049 50 10 IGCALO COc1ccc(N2CC[NH+]([C@H](CNC(=O)C(C)C)c3ccc4c(c3)OCO4)CC2)cc1 ZINC000090485764 563180590 /nfs/dbraw/zinc/18/05/90/563180590.db2.gz OCFSMXFBBOMCBJ-OAQYLSRUSA-N 1 2 425.529 3.059 50 10 IGCALO