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](C[NH+](C)C)OC(=O)c1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1 ZINC000003925313 562939368 /nfs/dbraw/zinc/93/93/68/562939368.db2.gz PXAAAZSWSOSGCM-SECBINFHSA-N 1 2 449.536 0.093 1 0 ICAFLO OC[C@H]1O[C@@H](Oc2cccc3[nH+]cn(CCc4ccc5c(c4)CCO5)c32)[C@H](O)[C@@H](O)[C@@H]1O ZINC000006745607 562948310 /nfs/dbraw/zinc/94/83/10/562948310.db2.gz HYHCQLJRRRZCRH-DODNOZFWSA-N 1 2 442.468 0.393 1 0 ICAFLO CC(=O)NC[C@H]1CN(c2ccc(N3CCN(c4cc(N)nc(N)[nH+]4)CC3)c(F)c2)C(=O)O1 ZINC000011525368 132337844 /nfs/dbraw/zinc/33/78/44/132337844.db2.gz QUKQEQZZFQXGOU-AWEZNQCLSA-N 1 2 444.471 0.568 1 0 ICAFLO CC(=O)NC[C@H]1CN(c2ccc(N3CCN(c4cc(N)[nH+]c(N)n4)CC3)c(F)c2)C(=O)O1 ZINC000011525368 132337842 /nfs/dbraw/zinc/33/78/42/132337842.db2.gz QUKQEQZZFQXGOU-AWEZNQCLSA-N 1 2 444.471 0.568 1 0 ICAFLO CS(=O)(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCCCn1cc[nH+]c1 ZINC000013436218 562985941 /nfs/dbraw/zinc/98/59/41/562985941.db2.gz UVBTUOHHWURWEZ-MOPGFXCFSA-N 1 2 447.561 0.541 1 0 ICAFLO CS(=O)(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCCc1c[nH]c[nH+]1 ZINC000013436225 562985980 /nfs/dbraw/zinc/98/59/80/562985980.db2.gz MVTOSSFLTDJPCE-MSOLQXFVSA-N 1 2 433.534 0.220 1 0 ICAFLO CS(=O)(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCCc1c[nH+]c[nH]1 ZINC000013436225 562985978 /nfs/dbraw/zinc/98/59/78/562985978.db2.gz MVTOSSFLTDJPCE-MSOLQXFVSA-N 1 2 433.534 0.220 1 0 ICAFLO C[C@@H](C[NH+](C)C)OC(=O)c1cccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)c1 ZINC000013537510 562992575 /nfs/dbraw/zinc/99/25/75/562992575.db2.gz NPQRAZZHGPQCKS-VIFPVBQESA-N 1 2 449.536 0.093 1 0 ICAFLO C[C@H](C[NH+](C)C)OC(=O)c1cccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)c1 ZINC000013537513 562992535 /nfs/dbraw/zinc/99/25/35/562992535.db2.gz NPQRAZZHGPQCKS-SECBINFHSA-N 1 2 449.536 0.093 1 0 ICAFLO C[C@@H](C[NH+](C)C)OC(=O)c1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1 ZINC000013537530 562992506 /nfs/dbraw/zinc/99/25/06/562992506.db2.gz PXAAAZSWSOSGCM-VIFPVBQESA-N 1 2 449.536 0.093 1 0 ICAFLO NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c(C2CCCCC2)[nH+]1)NC(=O)[C@@H]1CCC(=O)N1 ZINC000013673871 563000258 /nfs/dbraw/zinc/00/02/58/563000258.db2.gz BHFTUARIRMBSAP-ULQDDVLXSA-N 1 2 444.536 0.240 1 0 ICAFLO NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH+]c(C2CCCCC2)[nH]1)NC(=O)[C@@H]1CCC(=O)N1 ZINC000013673871 563000257 /nfs/dbraw/zinc/00/02/57/563000257.db2.gz BHFTUARIRMBSAP-ULQDDVLXSA-N 1 2 444.536 0.240 1 0 ICAFLO C[NH+]1CCN(S(=O)(=O)c2ccc(-n3nc(C(N)=O)c4c3-c3c[nH]nc3CC4)cc2)CC1 ZINC000014945784 563015421 /nfs/dbraw/zinc/01/54/21/563015421.db2.gz PJRCMEZXYSMKDS-UHFFFAOYSA-N 1 2 441.517 0.396 1 0 ICAFLO C[NH+]1CCN(S(=O)(=O)c2ccc(-n3nc(C(N)=O)c4ccc5n[nH]cc5c43)cc2)CC1 ZINC000014945785 563015410 /nfs/dbraw/zinc/01/54/10/563015410.db2.gz RUOIDLYFQJFGQQ-UHFFFAOYSA-N 1 2 439.501 0.937 1 0 ICAFLO CCOC(=O)CN1CC[NH+](C[C@@H]2CN(c3ccc(C(N)=NC(=O)OC)cc3)C(=O)O2)CC1 ZINC000022447381 563025558 /nfs/dbraw/zinc/02/55/58/563025558.db2.gz YNBHAPKHWDNTMZ-QGZVFWFLSA-N 1 2 447.492 0.874 1 0 in-man ICAFLO CCn1c2[nH]c(-c3ccc(S(=O)(=O)N4CC[NH+](C)CC4)cc3)nc2c(=O)n(CC)c1=O ZINC000026015464 563028601 /nfs/dbraw/zinc/02/86/01/563028601.db2.gz DBKFUHXRVQFACP-UHFFFAOYSA-N 1 2 446.533 0.529 1 0 ICAFLO [NH3+][C@@H](Cc1ccccc1)C(=O)OCN1C(=O)CC[C@@H](N2C(=O)c3ccccc3C2=O)C1=O ZINC000026288491 563030819 /nfs/dbraw/zinc/03/08/19/563030819.db2.gz UIVHXTHADYXNKW-ZWKOTPCHSA-N 1 2 435.436 0.871 1 0 ICAFLO [NH3+][C@H](Cc1ccccc1)C(=O)OCN1C(=O)CC[C@@H](N2C(=O)c3ccccc3C2=O)C1=O ZINC000026288497 563030826 /nfs/dbraw/zinc/03/08/26/563030826.db2.gz UIVHXTHADYXNKW-QZTJIDSGSA-N 1 2 435.436 0.871 1 0 ICAFLO [NH3+][C@@H](Cc1ccccc1)C(=O)OCN1C(=O)CC[C@H](N2C(=O)c3ccccc3C2=O)C1=O ZINC000026288502 563030824 /nfs/dbraw/zinc/03/08/24/563030824.db2.gz UIVHXTHADYXNKW-ROUUACIJSA-N 1 2 435.436 0.871 1 0 ICAFLO [NH3+][C@H](Cc1ccccc1)C(=O)OCN1C(=O)CC[C@H](N2C(=O)c3ccccc3C2=O)C1=O ZINC000026288507 563030845 /nfs/dbraw/zinc/03/08/45/563030845.db2.gz UIVHXTHADYXNKW-MSOLQXFVSA-N 1 2 435.436 0.871 1 0 ICAFLO CCC(=O)N(c1ccccc1)C1(C(=O)OC)CC[NH+](CCn2nnn(CC)c2=O)CC1 ZINC000026390941 563031620 /nfs/dbraw/zinc/03/16/20/563031620.db2.gz HVRYPIBGSWLBGN-UHFFFAOYSA-N 1 2 430.509 0.911 1 0 ICAFLO COC(=O)CN1CC[NH+](C[C@@H]2CN(c3ccc(C(N)=NC(=O)OC)cc3)C(=O)O2)CC1 ZINC000026497999 563032629 /nfs/dbraw/zinc/03/26/29/563032629.db2.gz OXTYBCWKWCFIMQ-MRXNPFEDSA-N 1 2 433.465 0.484 1 0 ICAFLO Nc1nc2c(ncn2COCCOC(=O)c2ccc(C[NH+]3CCOCC3)cc2)c(=O)[nH]1 ZINC000026502341 563032777 /nfs/dbraw/zinc/03/27/77/563032777.db2.gz JSDGCANKASDATC-UHFFFAOYSA-N 1 2 428.449 0.365 1 0 ICAFLO COC(S)N=NC[C@H]1CN(c2ccc(OCC[NH+]3CCOCC3)c(F)c2)C(=O)O1 ZINC000027420709 563042046 /nfs/dbraw/zinc/04/20/46/563042046.db2.gz PLOIXAFFKUPUEH-AWEZNQCLSA-N 1 2 428.486 0.887 1 0 ICAFLO O=C(NCC[NH+]1CCOCC1)c1ccc2c(c1)[nH]c(=O)n(Cc1ccccc1F)c2=O ZINC000028641872 563060418 /nfs/dbraw/zinc/06/04/18/563060418.db2.gz KRAAMJNZQQCJSW-UHFFFAOYSA-N 1 2 426.448 0.939 1 0 ICAFLO O=C(NCC[NH+]1CCOCC1)c1ccc2c(c1)[nH]c(=O)n(Cc1cccc(F)c1)c2=O ZINC000028641874 563060343 /nfs/dbraw/zinc/06/03/43/563060343.db2.gz MFLVBRNQRCQJGQ-UHFFFAOYSA-N 1 2 426.448 0.939 1 0 ICAFLO O=C(NCC[NH+]1CCOCC1)c1ccc2c(c1)[nH]c(=O)n(Cc1ccc(F)cc1)c2=O ZINC000028642055 563060396 /nfs/dbraw/zinc/06/03/96/563060396.db2.gz JXEWFPXPEYRYSN-UHFFFAOYSA-N 1 2 426.448 0.939 1 0 ICAFLO COc1ccccc1Cn1c(=O)[nH]c2cc(C(=O)NCC[NH+]3CCOCC3)ccc2c1=O ZINC000028642057 563060408 /nfs/dbraw/zinc/06/04/08/563060408.db2.gz XJPIZOBTVSJMIR-UHFFFAOYSA-N 1 2 438.484 0.809 1 0 ICAFLO COc1cccc(Cn2c(=O)[nH]c3cc(C(=O)NCC[NH+]4CCOCC4)ccc3c2=O)c1 ZINC000028642234 563060533 /nfs/dbraw/zinc/06/05/33/563060533.db2.gz YBVOPEUYKRXFGM-UHFFFAOYSA-N 1 2 438.484 0.809 1 0 ICAFLO COc1ccc(Cn2c(=O)[nH]c3cc(C(=O)NCC[NH+]4CCOCC4)ccc3c2=O)cc1 ZINC000028642235 563060523 /nfs/dbraw/zinc/06/05/23/563060523.db2.gz XVMNQRYLLNSPMM-UHFFFAOYSA-N 1 2 438.484 0.809 1 0 ICAFLO NC(=[NH2+])c1cc(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC2CCCCC2)[NH2+]CC(=O)[O-])on1 ZINC000036107690 563091027 /nfs/dbraw/zinc/09/10/27/563091027.db2.gz UAZBOTICNAQWNV-SJORKVTESA-N 1 2 446.508 0.355 1 0 ICAFLO NC(=[NH2+])c1coc(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC2CCCCC2)[NH2+]CC(=O)[O-])n1 ZINC000036107704 563091103 /nfs/dbraw/zinc/09/11/03/563091103.db2.gz HFISHYMDWBDRMJ-ZBFHGGJFSA-N 1 2 446.508 0.355 1 0 ICAFLO NC(=[NH2+])c1ccc(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC2CCCCC2)[NH2+]CC(=O)[O-])o1 ZINC000036107715 563091024 /nfs/dbraw/zinc/09/10/24/563091024.db2.gz LEQUHZVYDXGDIT-SJORKVTESA-N 1 2 445.520 0.960 1 0 ICAFLO COCCCNC(=O)c1nc(-c2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cc2)cnc1N ZINC000038431916 563097737 /nfs/dbraw/zinc/09/77/37/563097737.db2.gz YVGRIAWEROZMPD-UHFFFAOYSA-N 1 2 448.549 0.428 1 0 in-vitro ICAFLO COCCNC(=O)c1nc(-c2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cc2)cnc1N ZINC000038659926 563098173 /nfs/dbraw/zinc/09/81/73/563098173.db2.gz UGPIRDVEWKQIDA-UHFFFAOYSA-N 1 2 434.522 0.038 1 0 ICAFLO NC(=O)[C@H](Cc1ccccc1)NC(=O)n1c2ccccc2n(CC[NH+]2CCOCC2)c1=O ZINC000040828540 563107042 /nfs/dbraw/zinc/10/70/42/563107042.db2.gz YUQAJROLQKJTSN-SFHVURJKSA-N 1 2 437.500 0.790 1 0 ICAFLO Cc1[nH+]c(N)ccc1CNC(=O)CN1c2ccccc2SC[C@@H]([NH2+]CC(=O)[O-])C1=O ZINC000043014972 563116742 /nfs/dbraw/zinc/11/67/42/563116742.db2.gz IOYZZUGWJHFZKM-CQSZACIVSA-N 1 2 429.502 0.770 1 0 ICAFLO NC(=[NH2+])c1ccc(CNC(=O)CN2c3ccccc3SC[C@@H]([NH2+]CC(=O)[O-])C2=O)cc1 ZINC000043062516 563117718 /nfs/dbraw/zinc/11/77/18/563117718.db2.gz QFJSGCOSQSIDNM-OAHLLOKOSA-N 1 2 441.513 0.769 1 0 ICAFLO CC[C@@H](C)[C@H](NC(=O)c1ccc(NC(=O)[C@@H]([NH3+])[C@@H](C)O)c(OCc2c[nH]c[nH+]2)c1)C(=O)[O-] ZINC000072117140 563163721 /nfs/dbraw/zinc/16/37/21/563163721.db2.gz PCTKBYRDURTGEO-VVDPLQPHSA-N 1 2 447.492 0.864 1 0 ICAFLO CC[C@@H](C)[C@H](NC(=O)c1ccc(NC(=O)[C@@H]([NH3+])CO)c(OCc2c[nH]c[nH+]2)c1)C(=O)[O-] ZINC000072118052 563163703 /nfs/dbraw/zinc/16/37/03/563163703.db2.gz YXCLZOYCAAHUIZ-WHCBVINPSA-N 1 2 433.465 0.476 1 0 ICAFLO Nc1nc2c(ncn2COCCOC(=O)c2cccc(C[NH+]3CCOCC3)c2)c(=O)[nH]1 ZINC000072179894 563166654 /nfs/dbraw/zinc/16/66/54/563166654.db2.gz CZZJTADAIDLJHY-UHFFFAOYSA-N 1 2 428.449 0.365 1 0 ICAFLO O=C(CNS(=O)(=O)NCc1cccc(Oc2ccccc2)c1)NCC[NH+]1CCOCC1 ZINC000073297889 563172150 /nfs/dbraw/zinc/17/21/50/563172150.db2.gz UQXWGEFWXAUGFC-UHFFFAOYSA-N 1 2 448.545 0.851 1 0 ICAFLO C[S@@](=O)Cc1nc2ccccc2n1-c1nc(N2CCOCC2)[nH+]c(N2CCOCC2)n1 ZINC000073326631 563172508 /nfs/dbraw/zinc/17/25/08/563172508.db2.gz QXKJSHLBFVTJRX-HKBQPEDESA-N 1 2 443.533 0.762 1 0 ICAFLO C[S@](=O)Cc1nc2ccccc2n1-c1nc(N2CCOCC2)[nH+]c(N2CCOCC2)n1 ZINC000073326632 563172491 /nfs/dbraw/zinc/17/24/91/563172491.db2.gz QXKJSHLBFVTJRX-WJOKGBTCSA-N 1 2 443.533 0.762 1 0 ICAFLO CCOc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1-c1nc2c(C)nn(C)c2c(=O)[nH]1 ZINC000084635443 563174788 /nfs/dbraw/zinc/17/47/88/563174788.db2.gz JIENJHKCHBMPJB-UHFFFAOYSA-N 1 2 446.533 0.967 1 0 ICAFLO CCOc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1-c1nc2cnn(C)c2c(=O)[nH]1 ZINC000084635868 563174841 /nfs/dbraw/zinc/17/48/41/563174841.db2.gz YGKFGLLLZIEXPC-UHFFFAOYSA-N 1 2 432.506 0.658 1 0 ICAFLO O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1C(=O)NC(=O)NCCc1c[nH]c[nH+]1 ZINC000084670517 563175248 /nfs/dbraw/zinc/17/52/48/563175248.db2.gz UAYGKXFJYJQLIP-AEFFLSMTSA-N 1 2 448.524 0.813 1 0 ICAFLO O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1C(=O)NC(=O)NCCc1c[nH+]c[nH]1 ZINC000084670517 563175247 /nfs/dbraw/zinc/17/52/47/563175247.db2.gz UAYGKXFJYJQLIP-AEFFLSMTSA-N 1 2 448.524 0.813 1 0 ICAFLO CCOC(=O)CN1CC[NH+](C[C@H]2CN(c3ccc(C(N)=NC(=O)OC)cc3)C(=O)O2)CC1 ZINC000095544029 563180728 /nfs/dbraw/zinc/18/07/28/563180728.db2.gz YNBHAPKHWDNTMZ-KRWDZBQOSA-N 1 2 447.492 0.874 1 0 ICAFLO COC(=O)[C@@H]([NH3+])CSC(=O)[C@H](Cc1ccc(OC(C)=O)c(OC(C)=O)c1)OC(C)=O ZINC000095557834 563181729 /nfs/dbraw/zinc/18/17/29/563181729.db2.gz IGKBQKYPQQFGFS-YOEHRIQHSA-N 1 2 441.458 0.772 1 0 ICAFLO COC(=O)[C@@H]([NH3+])CSC(=O)[C@@H](Cc1ccc(OC(C)=O)c(OC(C)=O)c1)OC(C)=O ZINC000095557835 563181738 /nfs/dbraw/zinc/18/17/38/563181738.db2.gz IGKBQKYPQQFGFS-WMLDXEAASA-N 1 2 441.458 0.772 1 0 ICAFLO COc1ccccc1N1CC[NH+](CCNC(=O)Cn2nc(-n3ccnc3)ccc2=O)CC1 ZINC000096301062 563197444 /nfs/dbraw/zinc/19/74/44/563197444.db2.gz ZUCJFDAHTYHJNA-UHFFFAOYSA-N 1 2 437.504 0.376 1 0 in-vitro ICAFLO COc1cccc(CN2CCNC(=O)[C@@H]2CC(=O)NCC(C)(C)[NH+]2CCOCC2)c1OC ZINC000019221175 563022429 /nfs/dbraw/zinc/02/24/29/563022429.db2.gz LMYJRAINNBVMAX-SFHVURJKSA-N 1 2 448.564 0.621 3 0 ICAFLO COc1cccc(CN2CCNC(=O)[C@H]2CC(=O)NCC(C)(C)[NH+]2CCOCC2)c1OC ZINC000019221182 563022487 /nfs/dbraw/zinc/02/24/87/563022487.db2.gz LMYJRAINNBVMAX-GOSISDBHSA-N 1 2 448.564 0.621 3 0 ICAFLO COc1ccc(C[NH+]2CCN(C(=O)Cn3ncn4cccc4c3=O)CC2)c(OC)c1OC ZINC000020467158 563024998 /nfs/dbraw/zinc/02/49/98/563024998.db2.gz ZSIJDWBTPWWLQC-UHFFFAOYSA-N 1 2 441.488 0.866 3 0 ICAFLO Cn1c2ccc(S(=O)(=O)N3CC[NH+](Cc4ccccc4)CC3)cc2n(C)c(=O)c1=O ZINC000033363006 563084400 /nfs/dbraw/zinc/08/44/00/563084400.db2.gz YUCYIHZNGCCRIW-UHFFFAOYSA-N 1 2 428.514 0.744 3 0 ICAFLO O=C(C[C@H]1C(=O)NCCN1Cc1ccccc1C(F)(F)F)NCC[NH+]1CCOCC1 ZINC000036383269 563094188 /nfs/dbraw/zinc/09/41/88/563094188.db2.gz QERUIQRPSUMMFH-KRWDZBQOSA-N 1 2 428.455 0.844 3 0 ICAFLO O=C(C[C@@H]1C(=O)NCCN1Cc1ccccc1C(F)(F)F)NCC[NH+]1CCOCC1 ZINC000036383270 563094233 /nfs/dbraw/zinc/09/42/33/563094233.db2.gz QERUIQRPSUMMFH-QGZVFWFLSA-N 1 2 428.455 0.844 3 0 ICAFLO OC[C@@H]1C[N@@H+](CCN2CCOCC2)C[C@H](n2cnc3c2ncnc3NC2CCCC2)O1 ZINC000061928154 563150275 /nfs/dbraw/zinc/15/02/75/563150275.db2.gz PYJXGSBOOFMDQI-ZWKOTPCHSA-N 1 2 431.541 0.705 3 0 ICAFLO OC[C@@H]1C[N@H+](CCN2CCOCC2)C[C@H](n2cnc3c2ncnc3NC2CCCC2)O1 ZINC000061928154 563150273 /nfs/dbraw/zinc/15/02/73/563150273.db2.gz PYJXGSBOOFMDQI-ZWKOTPCHSA-N 1 2 431.541 0.705 3 0 ICAFLO OC[C@@H]1CN(CC[NH+]2CCOCC2)C[C@H](n2cnc3c2ncnc3NC2CCCC2)O1 ZINC000061928154 563150272 /nfs/dbraw/zinc/15/02/72/563150272.db2.gz PYJXGSBOOFMDQI-ZWKOTPCHSA-N 1 2 431.541 0.705 3 0 ICAFLO CCNC(=O)N(C)C[C@H]1[NH2+][C@@](CC)(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12 ZINC000061947111 563151371 /nfs/dbraw/zinc/15/13/71/563151371.db2.gz QCGVLVWINNSRDJ-MPWIWIEXSA-N 1 2 430.505 0.743 3 0 ICAFLO CC[C@@]1(C(=O)OC)[NH2+][C@H](CN(C)C(=O)Nc2ccc(OC)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21 ZINC000061947120 563151364 /nfs/dbraw/zinc/15/13/64/563151364.db2.gz ZIQRKTRCYPOBHX-DXEZIKHYSA-N 1 2 432.477 0.684 3 0 ICAFLO CCNC(=O)N(CC)C[C@H]1[NH2+][C@@](C)(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12 ZINC000061947126 563151348 /nfs/dbraw/zinc/15/13/48/563151348.db2.gz PCMDWTFRXJSTDV-MPWIWIEXSA-N 1 2 430.505 0.743 3 0 ICAFLO CCN(C[C@H]1[NH2+][C@@](C)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12)C(=O)Nc1ccc(OC)cc1 ZINC000061947134 563151344 /nfs/dbraw/zinc/15/13/44/563151344.db2.gz QIVZZOANUVDMQG-DXEZIKHYSA-N 1 2 432.477 0.684 3 0 ICAFLO COC(=O)[C@]1(C)[NH2+][C@H](CN(C)C(=O)NC(C)C)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 ZINC000061947167 563151362 /nfs/dbraw/zinc/15/13/62/563151362.db2.gz LPRPQCDECXFDIY-MPWIWIEXSA-N 1 2 430.505 0.741 3 0 ICAFLO CCN(C[C@H]1[NH2+][C@@](CC)(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12)C(=O)COC ZINC000061947189 563151378 /nfs/dbraw/zinc/15/13/78/563151378.db2.gz HYFONUYBZRGYHX-YCMMZOLNSA-N 1 2 445.516 0.576 3 0 ICAFLO CCN(C[C@H]1[NH2+][C@@](CC)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12)C(=O)COc1ccccc1 ZINC000061947195 563151369 /nfs/dbraw/zinc/15/13/69/563151369.db2.gz UZMQXCSNCQGXKZ-OQYZPLRDSA-N 1 2 431.489 0.439 3 0 ICAFLO CC[C@@]1(C(=O)OC)[NH2+][C@H](CN(C)C(=O)COC)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 ZINC000061947203 563151380 /nfs/dbraw/zinc/15/13/80/563151380.db2.gz APKJURXMOYDDGN-OQYZPLRDSA-N 1 2 431.489 0.186 3 0 ICAFLO CCN(C[C@H]1[NH2+][C@@](C)(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12)C(=O)COC ZINC000061947216 563151346 /nfs/dbraw/zinc/15/13/46/563151346.db2.gz JZZVXFJTIQQRPL-OQYZPLRDSA-N 1 2 431.489 0.186 3 0 ICAFLO C[C@]1(c2nnnn2-c2ccc3c(c2)OCCO3)CCC(=O)N1CCC[NH+]1CCOCC1 ZINC000095566577 563183571 /nfs/dbraw/zinc/18/35/71/563183571.db2.gz LZJYWHVVKFUVFY-OAQYLSRUSA-N 1 2 428.493 0.993 3 0 ICAFLO C[C@@]1(c2nnnn2-c2ccc3c(c2)OCCO3)CCC(=O)N1CCC[NH+]1CCOCC1 ZINC000095566578 563183591 /nfs/dbraw/zinc/18/35/91/563183591.db2.gz LZJYWHVVKFUVFY-NRFANRHFSA-N 1 2 428.493 0.993 3 0 ICAFLO C[C@]1(C(=O)NCc2ccccc2)CN(S(C)(=O)=O)CC(=O)N1CCCn1cc[nH+]c1 ZINC000095600248 563192604 /nfs/dbraw/zinc/19/26/04/563192604.db2.gz HUYTVMYOBOATOH-HXUWFJFHSA-N 1 2 433.534 0.452 3 0 ICAFLO C[C@@]1(C(=O)NCc2ccccc2)CN(S(C)(=O)=O)CC(=O)N1CCCn1cc[nH+]c1 ZINC000095600249 563192544 /nfs/dbraw/zinc/19/25/44/563192544.db2.gz HUYTVMYOBOATOH-FQEVSTJZSA-N 1 2 433.534 0.452 3 0 ICAFLO