smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(N2CCN(C(=O)C[NH+]3CCN(c4ncnc5c4cnn5C)CC3)CC2)cc1 ZINC000023631439 1067724228 /nfs/dbraw/zinc/72/42/28/1067724228.db2.gz UKUPOWLVBVYJDD-UHFFFAOYSA-N 1 2 450.547 0.843 20 10 JCCDLO COc1ccc(N2CCC(NC(=O)N3CCN(S(=O)(=O)N4CC[NH+](C)CC4)CC3)CC2)cc1 ZINC000726714993 1070998827 /nfs/dbraw/zinc/99/88/27/1070998827.db2.gz FADQULTVIXDMKG-UHFFFAOYSA-N 1 2 480.635 0.483 20 10 JCCDLO COc1ccc(N2CC[NH+](CCNC(=O)C(=O)Nc3ccc(OC)c(-n4nnnc4C)c3)CC2)cc1 ZINC000726721280 1070999499 /nfs/dbraw/zinc/99/94/99/1070999499.db2.gz BRDMTUISHWSDLZ-UHFFFAOYSA-N 1 2 494.556 0.865 20 10 JCCDLO COc1ccc(N2CC[NH+](CCNC(=O)C(=O)Nc3ccc(F)c(-n4nnnc4C)c3)CC2)cc1 ZINC000727948289 1069704104 /nfs/dbraw/zinc/70/41/04/1069704104.db2.gz YYXULXNZYSQAQX-UHFFFAOYSA-N 1 2 482.520 0.995 20 10 JCCDLO COC(=O)[C@H]1CN(Cc2c(O)ccc3ccc(O)c(C[N@H+]4CCO[C@@H](C(=O)OC)C4)c32)CCO1 ZINC000728564295 1067846701 /nfs/dbraw/zinc/84/67/01/1067846701.db2.gz HRPUTXIFTCEXAO-NHCUHLMSSA-N 1 2 474.510 0.999 20 10 JCCDLO COC(=O)[C@H]1CN(Cc2c(O)ccc3ccc(O)c(C[N@@H+]4CCO[C@@H](C(=O)OC)C4)c32)CCO1 ZINC000728564295 1067846694 /nfs/dbraw/zinc/84/66/94/1067846694.db2.gz HRPUTXIFTCEXAO-NHCUHLMSSA-N 1 2 474.510 0.999 20 10 JCCDLO COC(=O)[C@@H]1CN(Cc2c(O)ccc3ccc(O)c(C[N@H+]4CCO[C@H](C(=O)OC)C4)c32)CCO1 ZINC000728564300 1067846741 /nfs/dbraw/zinc/84/67/41/1067846741.db2.gz HRPUTXIFTCEXAO-SFTDATJTSA-N 1 2 474.510 0.999 20 10 JCCDLO COC(=O)[C@@H]1CN(Cc2c(O)ccc3ccc(O)c(C[N@@H+]4CCO[C@H](C(=O)OC)C4)c32)CCO1 ZINC000728564300 1067846738 /nfs/dbraw/zinc/84/67/38/1067846738.db2.gz HRPUTXIFTCEXAO-SFTDATJTSA-N 1 2 474.510 0.999 20 10 JCCDLO CNC(=O)COc1ccc(NC(=O)C(=O)NCC[NH+]2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000729787745 1070007550 /nfs/dbraw/zinc/00/75/50/1070007550.db2.gz MRFFRWIARMDTHX-UHFFFAOYSA-N 1 2 469.542 0.697 20 10 JCCDLO CCN(CC)c1ccc(CNC(=O)N2CCN(S(=O)(=O)N3CC[NH+](C)CC3)CC2)cc1F ZINC000731363645 1069825542 /nfs/dbraw/zinc/82/55/42/1069825542.db2.gz KLSJLVPQPUFKNB-UHFFFAOYSA-N 1 2 470.615 0.991 20 10 JCCDLO COc1ccc(N2CC[NH+](CCNC(=O)c3ccc(S(=O)(=O)N4CCOCC4)o3)CC2)cc1 ZINC000742920342 1069868953 /nfs/dbraw/zinc/86/89/53/1069868953.db2.gz OGYBWYPILBZDLV-UHFFFAOYSA-N 1 2 478.571 0.861 20 10 JCCDLO COc1ccc(N2CC[NH+](CCNC(=O)c3ccc4c(=O)n(C)c(=O)n(C)c4n3)CC2)cc1 ZINC000742920823 1069869004 /nfs/dbraw/zinc/86/90/04/1069869004.db2.gz NTSPSFDBDPFJHY-UHFFFAOYSA-N 1 2 452.515 0.193 20 10 JCCDLO COc1ccc(N2CC[NH+](CCNC(=O)c3cnc4c(c3)c(=O)n(C)c(=O)n4C)CC2)cc1 ZINC000742921604 1069869049 /nfs/dbraw/zinc/86/90/49/1069869049.db2.gz VDQURPFXIGTWHB-UHFFFAOYSA-N 1 2 452.515 0.193 20 10 JCCDLO CNC(=O)c1ccc(OC)c(NC(=O)C(=O)NCC[NH+]2CCN(c3ccc(OC)cc3)CC2)c1 ZINC000743431954 1069877009 /nfs/dbraw/zinc/87/70/09/1069877009.db2.gz ANAHOSPAMDHTCZ-UHFFFAOYSA-N 1 2 469.542 0.940 20 10 JCCDLO COc1ccc(N2CC[NH+](CCNC(=O)C(=O)Nc3ccc(-n4nccn4)nc3)CC2)cc1 ZINC000743431972 1069876939 /nfs/dbraw/zinc/87/69/39/1069876939.db2.gz BDMIQKIJBDXCQZ-UHFFFAOYSA-N 1 2 450.503 0.548 20 10 JCCDLO COc1ccc(N2CC[NH+](CCNC(=O)C(=O)Nc3ccc(-n4cnnn4)c(C)c3)CC2)cc1 ZINC000743431986 1069876888 /nfs/dbraw/zinc/87/68/88/1069876888.db2.gz BYJBTPDPAQTBOP-UHFFFAOYSA-N 1 2 464.530 0.856 20 10 JCCDLO COc1ccc(N2CC[NH+](CCNC(=O)C(=O)Nc3ccc(N4CCNC(=O)C4)cc3)CC2)cc1 ZINC000743431996 1069876502 /nfs/dbraw/zinc/87/65/02/1069876502.db2.gz CPOHDEQAUTVJPC-UHFFFAOYSA-N 1 2 480.569 0.508 20 10 JCCDLO COc1ccc(N2CC[NH+](CCNC(=O)C(=O)Nc3cccc(-n4cnnn4)c3)CC2)cc1 ZINC000743431998 1069876570 /nfs/dbraw/zinc/87/65/70/1069876570.db2.gz CUQISBFMXXPLJQ-UHFFFAOYSA-N 1 2 450.503 0.548 20 10 JCCDLO COc1ccc(N2CC[NH+](CCNC(=O)C(=O)Nc3ccc4c(c3)OCC(=O)N4)CC2)cc1 ZINC000743432006 1069876741 /nfs/dbraw/zinc/87/67/41/1069876741.db2.gz CZVXKMMMFUVEPE-UHFFFAOYSA-N 1 2 453.499 0.903 20 10 JCCDLO CNS(=O)(=O)c1cc(NC(=O)C(=O)NCC[NH+]2CCN(c3ccc(OC)cc3)CC2)ccc1C ZINC000743432027 1069877080 /nfs/dbraw/zinc/87/70/80/1069877080.db2.gz FHFHPBCYYJKHBE-UHFFFAOYSA-N 1 2 489.598 0.789 20 10 JCCDLO COc1ccc(N2CC[NH+](CCNC(=O)C(=O)Nc3ccc(C)c(-n4cnnn4)c3)CC2)cc1 ZINC000743432040 1070022944 /nfs/dbraw/zinc/02/29/44/1070022944.db2.gz FUXPNNALMWKLNT-UHFFFAOYSA-N 1 2 464.530 0.856 20 10 JCCDLO COc1ccc(N2CC[NH+](CCNC(=O)C(=O)Nc3ccc(-n4cnnn4)cc3)CC2)cc1 ZINC000743432179 1069876777 /nfs/dbraw/zinc/87/67/77/1069876777.db2.gz HWJXGDYUDLWRAY-UHFFFAOYSA-N 1 2 450.503 0.548 20 10 JCCDLO COc1ccc(N2CC[NH+](CCNC(=O)C(=O)Nc3ccc(S(C)(=O)=O)nc3)CC2)cc1 ZINC000743432232 1069876706 /nfs/dbraw/zinc/87/67/06/1069876706.db2.gz KCKHQLGHPCMGOH-UHFFFAOYSA-N 1 2 461.544 0.371 20 10 JCCDLO COc1ccc(N2CC[NH+](CCNC(=O)C(=O)Nc3ccc4c(c3)C(=O)N(C)C4=O)CC2)cc1 ZINC000743432392 1069879300 /nfs/dbraw/zinc/87/93/00/1069879300.db2.gz LGXXZMVNIJGHMT-UHFFFAOYSA-N 1 2 465.510 0.798 20 10 JCCDLO COC(=O)[C@H]1CN(C(=O)C(=O)NCC[NH+]2CCN(c3ccc(OC)cc3)CC2)c2ccccc2O1 ZINC000743432396 1069879526 /nfs/dbraw/zinc/87/95/26/1069879526.db2.gz LMJUAXOYEUGPLY-JOCHJYFZSA-N 1 2 482.537 0.901 20 10 JCCDLO COC(=O)[C@@H]1CN(C(=O)C(=O)NCC[NH+]2CCN(c3ccc(OC)cc3)CC2)c2ccccc2O1 ZINC000743432398 1069879387 /nfs/dbraw/zinc/87/93/87/1069879387.db2.gz LMJUAXOYEUGPLY-QFIPXVFZSA-N 1 2 482.537 0.901 20 10 JCCDLO COc1ccc(N2CC[NH+](CCNC(=O)C(=O)Nc3cccc(-n4nnnc4C)c3)CC2)cc1 ZINC000743432430 1069878382 /nfs/dbraw/zinc/87/83/82/1069878382.db2.gz MEHNKMCPFPGZBB-UHFFFAOYSA-N 1 2 464.530 0.856 20 10 JCCDLO COc1ccc(N2CC[NH+](CCNC(=O)C(=O)Nc3cccc(OCC(N)=O)c3)CC2)cc1 ZINC000743432435 1069878253 /nfs/dbraw/zinc/87/82/53/1069878253.db2.gz MHTBAAWCZWYONC-UHFFFAOYSA-N 1 2 455.515 0.436 20 10 JCCDLO CNC(=O)[C@H]1CN(C(=O)C(=O)NCC[NH+]2CCN(c3ccc(OC)cc3)CC2)c2ccccc2O1 ZINC000743432453 1069879108 /nfs/dbraw/zinc/87/91/08/1069879108.db2.gz MYHVVYMFUZHTEQ-JOCHJYFZSA-N 1 2 481.553 0.474 20 10 JCCDLO CNC(=O)[C@@H]1CN(C(=O)C(=O)NCC[NH+]2CCN(c3ccc(OC)cc3)CC2)c2ccccc2O1 ZINC000743432457 1069879273 /nfs/dbraw/zinc/87/92/73/1069879273.db2.gz MYHVVYMFUZHTEQ-QFIPXVFZSA-N 1 2 481.553 0.474 20 10 JCCDLO COc1ccc(N2CC[NH+](CCNC(=O)C(=O)Nc3ccc(S(C)(=O)=O)cc3)CC2)cc1 ZINC000743432522 1069879007 /nfs/dbraw/zinc/87/90/07/1069879007.db2.gz OIRAXBOZXMXEDF-UHFFFAOYSA-N 1 2 460.556 0.976 20 10 JCCDLO COc1ccc(N2CC[NH+](CCNC(=O)C(=O)Nc3cccnc3N3CCOCC3)CC2)cc1 ZINC000743432529 1069879340 /nfs/dbraw/zinc/87/93/40/1069879340.db2.gz OPMBDZQTOLQWJY-UHFFFAOYSA-N 1 2 468.558 0.804 20 10 JCCDLO CNC(=O)Cc1ccc(NC(=O)C(=O)NCC[NH+]2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000743432531 1069879442 /nfs/dbraw/zinc/87/94/42/1069879442.db2.gz OUKWSMADTIPWDV-UHFFFAOYSA-N 1 2 453.543 0.861 20 10 JCCDLO COc1ccc(N2CC[NH+](CCNC(=O)C(=O)Nc3cccc(S(C)(=O)=O)c3)CC2)cc1 ZINC000743432545 1069879566 /nfs/dbraw/zinc/87/95/66/1069879566.db2.gz PWRIUAPYRWBYOA-UHFFFAOYSA-N 1 2 460.556 0.976 20 10 JCCDLO COc1ccc(N2CC[NH+](CCNC(=O)C(=O)Nc3cccc(-n4cnnn4)c3C)CC2)cc1 ZINC000743432757 1069877590 /nfs/dbraw/zinc/87/75/90/1069877590.db2.gz QIBLIYJEJLULAW-UHFFFAOYSA-N 1 2 464.530 0.856 20 10 JCCDLO COc1ccc(N2CC[NH+](CCNC(=O)C(=O)Nc3cccc(N4C(=O)CN(C)C4=O)c3)CC2)cc1 ZINC000743432784 1069877842 /nfs/dbraw/zinc/87/78/42/1069877842.db2.gz RJYKDEQSPZEWAA-UHFFFAOYSA-N 1 2 494.552 0.971 20 10 JCCDLO COc1ccc(N2CC[NH+](CCNC(=O)C(=O)Nc3ccc4c(c3)NC(=O)CO4)CC2)cc1 ZINC000743433043 1069877437 /nfs/dbraw/zinc/87/74/37/1069877437.db2.gz VLHVIBADBMWBOY-UHFFFAOYSA-N 1 2 453.499 0.903 20 10 JCCDLO COc1ccc(N2CC[NH+](CCNC(=O)C(=O)Nc3ccc(OCC(N)=O)cc3)CC2)cc1 ZINC000743433127 1069877986 /nfs/dbraw/zinc/87/79/86/1069877986.db2.gz WZNPXQXRPANARW-UHFFFAOYSA-N 1 2 455.515 0.436 20 10 JCCDLO COc1ccc(N2CC[NH+](CCNC(=O)C(=O)Nc3ccc(-n4cncn4)nc3)CC2)cc1 ZINC000743433217 1069877692 /nfs/dbraw/zinc/87/76/92/1069877692.db2.gz ZUFKPUUFVUGRNV-UHFFFAOYSA-N 1 2 450.503 0.548 20 10 JCCDLO COc1ccc(N2CC[NH+](CCNC(=O)C(=O)Nc3cccc(S(=O)(=O)N(C)C)c3)CC2)cc1 ZINC000743442541 1069878439 /nfs/dbraw/zinc/87/84/39/1069878439.db2.gz LDDXGKJICMCMEM-UHFFFAOYSA-N 1 2 489.598 0.822 20 10 JCCDLO NC(=O)[C@H]1CCCN(c2ccc(CNC(=O)[C@H]3CC(=O)N(CC[NH+]4CCOCC4)C3)cc2)C1 ZINC000746399285 1069921611 /nfs/dbraw/zinc/92/16/11/1069921611.db2.gz RFVCNCMNNNPGSL-PMACEKPBSA-N 1 2 457.575 0.185 20 10 JCCDLO NC(=O)[C@@H]1CCCN(c2ccc(CNC(=O)[C@H]3CC(=O)N(CC[NH+]4CCOCC4)C3)cc2)C1 ZINC000746399288 1069921685 /nfs/dbraw/zinc/92/16/85/1069921685.db2.gz RFVCNCMNNNPGSL-UXHICEINSA-N 1 2 457.575 0.185 20 10 JCCDLO NC(=O)[C@H]1CCCN(c2ccc(CNC(=O)[C@@H]3CC(=O)N(CC[NH+]4CCOCC4)C3)cc2)C1 ZINC000746399291 1069921866 /nfs/dbraw/zinc/92/18/66/1069921866.db2.gz RFVCNCMNNNPGSL-VQTJNVASSA-N 1 2 457.575 0.185 20 10 JCCDLO NC(=O)[C@@H]1CCCN(c2ccc(CNC(=O)[C@@H]3CC(=O)N(CC[NH+]4CCOCC4)C3)cc2)C1 ZINC000746399294 1069921639 /nfs/dbraw/zinc/92/16/39/1069921639.db2.gz RFVCNCMNNNPGSL-WOJBJXKFSA-N 1 2 457.575 0.185 20 10 JCCDLO COc1ccc(N2CC[NH+](CCNC(=O)C(=O)Nc3ccc4c(c3)n(C)c(=O)n4C)CC2)cc1 ZINC000747563656 1070192245 /nfs/dbraw/zinc/19/22/45/1070192245.db2.gz XXFADDLXFKHVKF-UHFFFAOYSA-N 1 2 466.542 0.763 20 10 JCCDLO COc1cc(C)cc(C[NH+]2CCN(S(=O)(=O)c3ccc(S(N)(=O)=O)cc3)CC2)c1O ZINC000748051291 1070283946 /nfs/dbraw/zinc/28/39/46/1070283946.db2.gz OFOAYHRPZQMLLN-UHFFFAOYSA-N 1 2 455.558 0.863 20 10 JCCDLO COc1ccc(N2CC[NH+](CCCNC(=O)C3=CC=CN4CCS(=O)(=O)N=C34)CC2)cc1 ZINC000758164594 1071208147 /nfs/dbraw/zinc/20/81/47/1071208147.db2.gz LEIBASDKCHFFEI-UHFFFAOYSA-N 1 2 459.572 0.821 20 10 JCCDLO Cc1cc(C(=O)C[N@H+]2C[C@H](O)C[C@H]2CO)c(C)n1-c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000771832921 1070035028 /nfs/dbraw/zinc/03/50/28/1070035028.db2.gz AOPNNOHFNCRBST-VQTJNVASSA-N 1 2 477.583 0.725 20 10 JCCDLO Cc1cc(C(=O)C[N@@H+]2C[C@H](O)C[C@H]2CO)c(C)n1-c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000771832921 1070035007 /nfs/dbraw/zinc/03/50/07/1070035007.db2.gz AOPNNOHFNCRBST-VQTJNVASSA-N 1 2 477.583 0.725 20 10 JCCDLO CC(C)[N@@H+](CC(N)=O)CC(=O)NCCN1C(=O)/C(=C\c2ccc3c(c2)OCO3)SC1=S ZINC000777652343 1070448760 /nfs/dbraw/zinc/44/87/60/1070448760.db2.gz LEQJNNVJICNZOB-LZYBPNLTSA-N 1 2 464.569 0.928 20 10 JCCDLO CC(C)[N@H+](CC(N)=O)CC(=O)NCCN1C(=O)/C(=C\c2ccc3c(c2)OCO3)SC1=S ZINC000777652343 1070448745 /nfs/dbraw/zinc/44/87/45/1070448745.db2.gz LEQJNNVJICNZOB-LZYBPNLTSA-N 1 2 464.569 0.928 20 10 JCCDLO CC(C)[N@@H+](CC(N)=O)CC(=O)NCCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S ZINC000777652352 1070449753 /nfs/dbraw/zinc/44/97/53/1070449753.db2.gz LEQJNNVJICNZOB-PXNMLYILSA-N 1 2 464.569 0.928 20 10 JCCDLO CC(C)[N@H+](CC(N)=O)CC(=O)NCCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S ZINC000777652352 1070449748 /nfs/dbraw/zinc/44/97/48/1070449748.db2.gz LEQJNNVJICNZOB-PXNMLYILSA-N 1 2 464.569 0.928 20 10 JCCDLO O=CN1CCC[N@@H+](CC(=O)NCCN2C(=O)/C(=C\c3ccc4c(c3)OCO4)SC2=S)CC1 ZINC000781563322 1071212868 /nfs/dbraw/zinc/21/28/68/1071212868.db2.gz LNBHVXBIPSOSAH-WOJGMQOQSA-N 1 2 476.580 0.897 20 10 JCCDLO O=CN1CCC[N@H+](CC(=O)NCCN2C(=O)/C(=C\c3ccc4c(c3)OCO4)SC2=S)CC1 ZINC000781563322 1071212860 /nfs/dbraw/zinc/21/28/60/1071212860.db2.gz LNBHVXBIPSOSAH-WOJGMQOQSA-N 1 2 476.580 0.897 20 10 JCCDLO O=CN1CCC[N@@H+](CC(=O)NCCN2C(=O)/C(=C/c3ccc4c(c3)OCO4)SC2=S)CC1 ZINC000781563323 1071212954 /nfs/dbraw/zinc/21/29/54/1071212954.db2.gz LNBHVXBIPSOSAH-WQRHYEAKSA-N 1 2 476.580 0.897 20 10 JCCDLO O=CN1CCC[N@H+](CC(=O)NCCN2C(=O)/C(=C/c3ccc4c(c3)OCO4)SC2=S)CC1 ZINC000781563323 1071212949 /nfs/dbraw/zinc/21/29/49/1071212949.db2.gz LNBHVXBIPSOSAH-WQRHYEAKSA-N 1 2 476.580 0.897 20 10 JCCDLO CCN(CC)S(=O)(=O)c1ccc(NNC=C2C(=O)N(CC)C(=S)N(CC)C2=O)[nH+]c1 ZINC000814318813 1070252825 /nfs/dbraw/zinc/25/28/25/1070252825.db2.gz IKCMXBPKBRYNOU-UHFFFAOYSA-N 1 2 454.578 0.908 20 10 JCCDLO CC(C)CN1C(=O)C(=CNNc2ccc(S(=O)(=O)N3CCCCC3)c[nH+]2)C(=O)NC1=S ZINC000814319096 1070252731 /nfs/dbraw/zinc/25/27/31/1070252731.db2.gz OLBKKLSMZBINJM-RVDMUPIBSA-N 1 2 466.589 0.956 20 10 JCCDLO CCN(CC)S(=O)(=O)c1ccc(NNC=C2C(=O)NC(=S)N(CC(C)C)C2=O)[nH+]c1 ZINC000814319179 1070252541 /nfs/dbraw/zinc/25/25/41/1070252541.db2.gz RRKBWGSCKKCCJU-GXDHUFHOSA-N 1 2 454.578 0.812 20 10 JCCDLO O=C(c1cc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O)N1CC[NH+](CCO)CC1 ZINC000914531497 1067848370 /nfs/dbraw/zinc/84/83/70/1067848370.db2.gz YTJNLLKYALYTKM-UHFFFAOYSA-N 1 2 450.473 0.851 20 10 JCCDLO COC(=O)/C=C/c1ccc(N2CCN(S(=O)(=O)N3CC[NH+](C)CC3)CC2)c([N+](=O)[O-])c1 ZINC000914786099 1067906258 /nfs/dbraw/zinc/90/62/58/1067906258.db2.gz MXMPMWVOUGABSJ-GQCTYLIASA-N 1 2 453.521 0.395 20 10 JCCDLO COC(=O)/C=C\c1ccc(N2CCN(S(=O)(=O)N3CC[NH+](C)CC3)CC2)c([N+](=O)[O-])c1 ZINC000914786100 1067906094 /nfs/dbraw/zinc/90/60/94/1067906094.db2.gz MXMPMWVOUGABSJ-XQRVVYSFSA-N 1 2 453.521 0.395 20 10 JCCDLO CCN1C(=O)C(=CNNc2ccc(S(=O)(=O)NC(C)(C)C)c[nH+]2)C(=O)N(CC)C1=S ZINC000914867566 1067917579 /nfs/dbraw/zinc/91/75/79/1067917579.db2.gz GHOCMQGWMBVZMC-UHFFFAOYSA-N 1 2 454.578 0.954 20 10 JCCDLO CC(C)CN1C(=O)C(=CNNc2ccc(S(=O)(=O)N3CCCC3)c[nH+]2)C(=O)NC1=S ZINC000914867580 1067917325 /nfs/dbraw/zinc/91/73/25/1067917325.db2.gz GVBDOFDNUPUVGV-GXDHUFHOSA-N 1 2 452.562 0.566 20 10 JCCDLO CC(C)CN1C(=O)C(=CNNc2ccc(S(=O)(=O)N3CCCC3)c[nH+]2)C(=O)NC1=S ZINC000914867581 1067917505 /nfs/dbraw/zinc/91/75/05/1067917505.db2.gz GVBDOFDNUPUVGV-UVTDQMKNSA-N 1 2 452.562 0.566 20 10 JCCDLO CC(C)CN1C(=O)C(=CNNc2ccc(S(=O)(=O)NC(C)(C)C)c[nH+]2)C(=O)NC1=S ZINC000914868131 1067917482 /nfs/dbraw/zinc/91/74/82/1067917482.db2.gz KNSJLTAZQNFUFY-LCYFTJDESA-N 1 2 454.578 0.858 20 10 JCCDLO CC(C)CN1C(=O)C(=CNNc2ccc(S(=O)(=O)NC(C)(C)C)c[nH+]2)C(=O)NC1=S ZINC000914868132 1067917369 /nfs/dbraw/zinc/91/73/69/1067917369.db2.gz KNSJLTAZQNFUFY-UKTHLTGXSA-N 1 2 454.578 0.858 20 10 JCCDLO CCN1C(=O)C(=CNNc2ccc(S(=O)(=O)N3CCCC3)c[nH+]2)C(=O)N(CC)C1=S ZINC000914869972 1067917435 /nfs/dbraw/zinc/91/74/35/1067917435.db2.gz ZIIQARUOINBNLM-UHFFFAOYSA-N 1 2 452.562 0.662 20 10 JCCDLO COc1ccc(N2CCN(C(=O)C[NH+]3CCN(c4ccc(S(N)(=O)=O)cc4)CC3)CC2)cc1 ZINC000915360822 1067976603 /nfs/dbraw/zinc/97/66/03/1067976603.db2.gz NVDPIYPKNBCJQL-UHFFFAOYSA-N 1 2 473.599 0.813 20 10 JCCDLO CCN(CC)c1ccc(CNC(=O)N2CCN(S(=O)(=O)N3CC[NH+](C)CC3)CC2)cc1 ZINC000918228913 1068370487 /nfs/dbraw/zinc/37/04/87/1068370487.db2.gz RJRHDSFUIBTWTG-UHFFFAOYSA-N 1 2 452.625 0.852 20 10 JCCDLO O=C(NCCS(=O)(=O)N1CCN(c2cccc[nH+]2)CC1)NCc1ccc(N2CCOCC2)cc1 ZINC000919790171 1068768829 /nfs/dbraw/zinc/76/88/29/1068768829.db2.gz OIOQMXJOZWEUJM-UHFFFAOYSA-N 1 2 488.614 0.869 20 10 JCCDLO CS(=O)(=O)Nc1ccc(O)c(C(=O)NCCS(=O)(=O)N2CCN(c3cccc[nH+]3)CC2)c1 ZINC000919814353 1068772303 /nfs/dbraw/zinc/77/23/03/1068772303.db2.gz QJQUQJMNNCCZQG-UHFFFAOYSA-N 1 2 483.572 0.041 20 10 JCCDLO C[NH+](C)CC(=O)N1CCN(C(=O)c2cc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)ccc2O)CC1 ZINC000920443795 1068860380 /nfs/dbraw/zinc/86/03/80/1068860380.db2.gz NCAFAIFMWQGDHL-UHFFFAOYSA-N 1 2 491.526 0.947 20 10 JCCDLO C[C@H](NC(=O)N1CCN(S(=O)(=O)N2CC[NH+](C)CC2)CC1)c1ccc(N2CCOCC2)cc1 ZINC000920866660 1068927259 /nfs/dbraw/zinc/92/72/59/1068927259.db2.gz IVFKDLCYSPQCJR-IBGZPJMESA-N 1 2 480.635 0.404 20 10 JCCDLO C[C@@H](NC(=O)N1CCN(S(=O)(=O)N2CC[NH+](C)CC2)CC1)c1ccc(N2CCOCC2)cc1 ZINC000920866661 1068927068 /nfs/dbraw/zinc/92/70/68/1068927068.db2.gz IVFKDLCYSPQCJR-LJQANCHMSA-N 1 2 480.635 0.404 20 10 JCCDLO CNC(=O)CN1CCO[C@H]2C[N@@H+](Cc3ccc(N4CCOCC4)c(Br)c3)C[C@H]21 ZINC001138678264 1071309686 /nfs/dbraw/zinc/30/96/86/1071309686.db2.gz PPCGMYOPKFMPAT-MOPGFXCFSA-N 1 2 453.381 0.917 20 10 JCCDLO CNC(=O)CN1CCO[C@H]2C[N@H+](Cc3ccc(N4CCOCC4)c(Br)c3)C[C@H]21 ZINC001138678264 1071309672 /nfs/dbraw/zinc/30/96/72/1071309672.db2.gz PPCGMYOPKFMPAT-MOPGFXCFSA-N 1 2 453.381 0.917 20 10 JCCDLO Cc1cc(=O)oc2c1ccc(O)c2C[N@H+]1C[C@H]2[C@@H](C1)S(=O)(=O)CC[C@H]2C(=O)N1CCOCC1 ZINC001139125307 1071315413 /nfs/dbraw/zinc/31/54/13/1071315413.db2.gz CAZDLLQWWOXAAZ-MBOZVWFJSA-N 1 2 476.551 0.901 20 10 JCCDLO Cc1cc(=O)oc2c1ccc(O)c2C[N@@H+]1C[C@H]2[C@@H](C1)S(=O)(=O)CC[C@H]2C(=O)N1CCOCC1 ZINC001139125307 1071315391 /nfs/dbraw/zinc/31/53/91/1071315391.db2.gz CAZDLLQWWOXAAZ-MBOZVWFJSA-N 1 2 476.551 0.901 20 10 JCCDLO Cc1cc(=O)oc2c1ccc(O)c2C[N@H+]1C[C@H]2[C@@H](C1)S(=O)(=O)CC[C@@H]2C(=O)N1CCOCC1 ZINC001139125310 1071315200 /nfs/dbraw/zinc/31/52/00/1071315200.db2.gz CAZDLLQWWOXAAZ-SQGPQFPESA-N 1 2 476.551 0.901 20 10 JCCDLO Cc1cc(=O)oc2c1ccc(O)c2C[N@@H+]1C[C@H]2[C@@H](C1)S(=O)(=O)CC[C@@H]2C(=O)N1CCOCC1 ZINC001139125310 1071315185 /nfs/dbraw/zinc/31/51/85/1071315185.db2.gz CAZDLLQWWOXAAZ-SQGPQFPESA-N 1 2 476.551 0.901 20 10 JCCDLO Cn1cnc2c1[C@H](COCC[NH+]1CCOCC1)CN(C(=O)CN1C(=O)CSC1=S)C2 ZINC001144841810 1070447897 /nfs/dbraw/zinc/44/78/97/1070447897.db2.gz WFOFRKBMVAAREJ-AWEZNQCLSA-N 1 2 453.590 0.055 20 10 JCCDLO Cn1cnc2c1[C@@H](COCC[NH+]1CCOCC1)CN(C(=O)CN1C(=O)CSC1=S)C2 ZINC001144841811 1070447807 /nfs/dbraw/zinc/44/78/07/1070447807.db2.gz WFOFRKBMVAAREJ-CQSZACIVSA-N 1 2 453.590 0.055 20 10 JCCDLO COc1ccc(N2CC[NH+](CCCNC(=O)[C@@H]3N4C(=O)C[C@H]4S(=O)(=O)C3(C)C)CC2)cc1 ZINC001146261886 1070499334 /nfs/dbraw/zinc/49/93/34/1070499334.db2.gz ARFZGERZFHUJDJ-UXHICEINSA-N 1 2 464.588 0.458 20 10 JCCDLO COC(=O)[C@H](Cc1ccc(O)c(O)c1)[NH2+][C@@H](C)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O ZINC001169160496 1069947023 /nfs/dbraw/zinc/94/70/23/1069947023.db2.gz GWYKOAYHTJWBQT-HOCLYGCPSA-N 1 2 473.530 0.778 20 10 JCCDLO COC(=O)[C@H](Cc1ccc(O)c(O)c1)[NH2+][C@H](C)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O ZINC001169160497 1069947818 /nfs/dbraw/zinc/94/78/18/1069947818.db2.gz GWYKOAYHTJWBQT-ZBFHGGJFSA-N 1 2 473.530 0.778 20 10 JCCDLO Cc1cc(=O)oc2cc(O)c(C[N@@H+](C)CC(=O)Nc3ccnc4c(N(CCO)CCO)cnn43)cc12 ZINC001184357200 1068916069 /nfs/dbraw/zinc/91/60/69/1068916069.db2.gz UXCJSFOQYOPORT-UHFFFAOYSA-N 1 2 496.524 0.711 20 10 JCCDLO Cc1cc(=O)oc2cc(O)c(C[N@H+](C)CC(=O)Nc3ccnc4c(N(CCO)CCO)cnn43)cc12 ZINC001184357200 1068916059 /nfs/dbraw/zinc/91/60/59/1068916059.db2.gz UXCJSFOQYOPORT-UHFFFAOYSA-N 1 2 496.524 0.711 20 10 JCCDLO Cc1cc(=O)oc2cc(O)c(C[N@H+](C)CC(=O)N3CCn4c(COCC(=O)N(C)C)nnc4C3)cc12 ZINC001184358580 1068916196 /nfs/dbraw/zinc/91/61/96/1068916196.db2.gz ANYXIHMYXWQUOM-UHFFFAOYSA-N 1 2 498.540 0.478 20 10 JCCDLO Cc1cc(=O)oc2cc(O)c(C[N@@H+](C)CC(=O)N3CCn4c(COCC(=O)N(C)C)nnc4C3)cc12 ZINC001184358580 1068916186 /nfs/dbraw/zinc/91/61/86/1068916186.db2.gz ANYXIHMYXWQUOM-UHFFFAOYSA-N 1 2 498.540 0.478 20 10 JCCDLO CC(=O)N1CC(=O)NC[C@@]12CCN(C(=O)C[N@H+](C)Cc1cc3c(C)cc(=O)oc3cc1O)C2 ZINC001184359003 1068916329 /nfs/dbraw/zinc/91/63/29/1068916329.db2.gz IRCXQPCEGSRCHT-HSZRJFAPSA-N 1 2 456.499 0.188 20 10 JCCDLO CC(=O)N1CC(=O)NC[C@@]12CCN(C(=O)C[N@@H+](C)Cc1cc3c(C)cc(=O)oc3cc1O)C2 ZINC001184359003 1068916319 /nfs/dbraw/zinc/91/63/19/1068916319.db2.gz IRCXQPCEGSRCHT-HSZRJFAPSA-N 1 2 456.499 0.188 20 10 JCCDLO CC(=O)N1CC(=O)NC[C@]12CCN(C(=O)C[N@H+](C)Cc1cc3c(C)cc(=O)oc3cc1O)C2 ZINC001184359004 1068916257 /nfs/dbraw/zinc/91/62/57/1068916257.db2.gz IRCXQPCEGSRCHT-QHCPKHFHSA-N 1 2 456.499 0.188 20 10 JCCDLO CC(=O)N1CC(=O)NC[C@]12CCN(C(=O)C[N@@H+](C)Cc1cc3c(C)cc(=O)oc3cc1O)C2 ZINC001184359004 1068916244 /nfs/dbraw/zinc/91/62/44/1068916244.db2.gz IRCXQPCEGSRCHT-QHCPKHFHSA-N 1 2 456.499 0.188 20 10 JCCDLO Cc1cc(=O)oc2cc(O)c(C[N@@H+](C)CC(=O)N3CCN(CCCS(C)(=O)=O)CC3)cc12 ZINC001184359122 1068916637 /nfs/dbraw/zinc/91/66/37/1068916637.db2.gz JNQBHKROMCCLBI-UHFFFAOYSA-N 1 2 465.572 0.818 20 10 JCCDLO Cc1cc(=O)oc2cc(O)c(C[N@H+](C)CC(=O)N3CCN(CCCS(C)(=O)=O)CC3)cc12 ZINC001184359122 1068916618 /nfs/dbraw/zinc/91/66/18/1068916618.db2.gz JNQBHKROMCCLBI-UHFFFAOYSA-N 1 2 465.572 0.818 20 10 JCCDLO COC(=O)[C@H]1SC[C@H](C(=O)OC)N1C(=O)C[N@@H+](C)Cc1cc2c(C)cc(=O)oc2cc1O ZINC001184359141 1068916460 /nfs/dbraw/zinc/91/64/60/1068916460.db2.gz KHDQHRVIJZMLAV-AUUYWEPGSA-N 1 2 464.496 0.855 20 10 JCCDLO COC(=O)[C@H]1SC[C@H](C(=O)OC)N1C(=O)C[N@H+](C)Cc1cc2c(C)cc(=O)oc2cc1O ZINC001184359141 1068916450 /nfs/dbraw/zinc/91/64/50/1068916450.db2.gz KHDQHRVIJZMLAV-AUUYWEPGSA-N 1 2 464.496 0.855 20 10 JCCDLO COC(=O)[C@@H]1CS[C@H](C(=O)OC)N1C(=O)C[N@@H+](C)Cc1cc2c(C)cc(=O)oc2cc1O ZINC001184359142 1068916121 /nfs/dbraw/zinc/91/61/21/1068916121.db2.gz KHDQHRVIJZMLAV-IFXJQAMLSA-N 1 2 464.496 0.855 20 10 JCCDLO COC(=O)[C@@H]1CS[C@H](C(=O)OC)N1C(=O)C[N@H+](C)Cc1cc2c(C)cc(=O)oc2cc1O ZINC001184359142 1068916111 /nfs/dbraw/zinc/91/61/11/1068916111.db2.gz KHDQHRVIJZMLAV-IFXJQAMLSA-N 1 2 464.496 0.855 20 10 JCCDLO COC(=O)[C@H]1CS[C@@H](C(=O)OC)N1C(=O)C[N@@H+](C)Cc1cc2c(C)cc(=O)oc2cc1O ZINC001184359143 1068915960 /nfs/dbraw/zinc/91/59/60/1068915960.db2.gz KHDQHRVIJZMLAV-KUHUBIRLSA-N 1 2 464.496 0.855 20 10 JCCDLO COC(=O)[C@H]1CS[C@@H](C(=O)OC)N1C(=O)C[N@H+](C)Cc1cc2c(C)cc(=O)oc2cc1O ZINC001184359143 1068915951 /nfs/dbraw/zinc/91/59/51/1068915951.db2.gz KHDQHRVIJZMLAV-KUHUBIRLSA-N 1 2 464.496 0.855 20 10 JCCDLO COC(=O)[C@@H]1CS[C@@H](C(=O)OC)N1C(=O)C[N@@H+](C)Cc1cc2c(C)cc(=O)oc2cc1O ZINC001184359144 1068916404 /nfs/dbraw/zinc/91/64/04/1068916404.db2.gz KHDQHRVIJZMLAV-LIRRHRJNSA-N 1 2 464.496 0.855 20 10 JCCDLO COC(=O)[C@@H]1CS[C@@H](C(=O)OC)N1C(=O)C[N@H+](C)Cc1cc2c(C)cc(=O)oc2cc1O ZINC001184359144 1068916396 /nfs/dbraw/zinc/91/63/96/1068916396.db2.gz KHDQHRVIJZMLAV-LIRRHRJNSA-N 1 2 464.496 0.855 20 10 JCCDLO COCCNC(=O)[C@H]1Cn2nccc2CN(C(=O)C[N@@H+](C)Cc2cc3c(C)cc(=O)oc3cc2O)C1 ZINC001184359171 1068916366 /nfs/dbraw/zinc/91/63/66/1068916366.db2.gz KZZYOZZBOQAKPC-GOSISDBHSA-N 1 2 497.552 0.857 20 10 JCCDLO COCCNC(=O)[C@H]1Cn2nccc2CN(C(=O)C[N@H+](C)Cc2cc3c(C)cc(=O)oc3cc2O)C1 ZINC001184359171 1068916360 /nfs/dbraw/zinc/91/63/60/1068916360.db2.gz KZZYOZZBOQAKPC-GOSISDBHSA-N 1 2 497.552 0.857 20 10 JCCDLO COCCNC(=O)[C@@H]1Cn2nccc2CN(C(=O)C[N@@H+](C)Cc2cc3c(C)cc(=O)oc3cc2O)C1 ZINC001184359172 1068916007 /nfs/dbraw/zinc/91/60/07/1068916007.db2.gz KZZYOZZBOQAKPC-SFHVURJKSA-N 1 2 497.552 0.857 20 10 JCCDLO COCCNC(=O)[C@@H]1Cn2nccc2CN(C(=O)C[N@H+](C)Cc2cc3c(C)cc(=O)oc3cc2O)C1 ZINC001184359172 1068915999 /nfs/dbraw/zinc/91/59/99/1068915999.db2.gz KZZYOZZBOQAKPC-SFHVURJKSA-N 1 2 497.552 0.857 20 10 JCCDLO Cc1cc(=O)oc2cc(O)c(C[N@H+](C)CC(=O)N3C[C@H]4CCN(S(=O)(=O)N(C)C)C[C@@H]4C3)cc12 ZINC001184359423 1068916718 /nfs/dbraw/zinc/91/67/18/1068916718.db2.gz OIZPRGSLPNIYOL-AEFFLSMTSA-N 1 2 492.598 0.826 20 10 JCCDLO Cc1cc(=O)oc2cc(O)c(C[N@@H+](C)CC(=O)N3C[C@H]4CCN(S(=O)(=O)N(C)C)C[C@@H]4C3)cc12 ZINC001184359423 1068916705 /nfs/dbraw/zinc/91/67/05/1068916705.db2.gz OIZPRGSLPNIYOL-AEFFLSMTSA-N 1 2 492.598 0.826 20 10 JCCDLO CC(=O)NCc1nnc2n1CCN(C(=O)C[N@H+](C)Cc1cc3c(C)cc(=O)oc3cc1O)C2 ZINC001184359529 1068917458 /nfs/dbraw/zinc/91/74/58/1068917458.db2.gz PKQVXLAZRLBREN-UHFFFAOYSA-N 1 2 454.487 0.509 20 10 JCCDLO CC(=O)NCc1nnc2n1CCN(C(=O)C[N@@H+](C)Cc1cc3c(C)cc(=O)oc3cc1O)C2 ZINC001184359529 1068917444 /nfs/dbraw/zinc/91/74/44/1068917444.db2.gz PKQVXLAZRLBREN-UHFFFAOYSA-N 1 2 454.487 0.509 20 10 JCCDLO COCCN1CCO[C@H]2CN(C(=O)C[N@@H+](C)Cc3cc4c(C)cc(=O)oc4cc3O)CC[C@H]2C1=O ZINC001184360131 1068917284 /nfs/dbraw/zinc/91/72/84/1068917284.db2.gz WKBMWRPURVWTHO-GCJKJVERSA-N 1 2 487.553 0.961 20 10 JCCDLO COCCN1CCO[C@H]2CN(C(=O)C[N@H+](C)Cc3cc4c(C)cc(=O)oc4cc3O)CC[C@H]2C1=O ZINC001184360131 1068917272 /nfs/dbraw/zinc/91/72/72/1068917272.db2.gz WKBMWRPURVWTHO-GCJKJVERSA-N 1 2 487.553 0.961 20 10 JCCDLO Cc1cc(=O)oc2cc(O)c(C[N@@H+](C)CC(=O)N3CCn4c(CN5CCOCC5)nnc4C3)cc12 ZINC001184360154 1068917166 /nfs/dbraw/zinc/91/71/66/1068917166.db2.gz WNGCOWWPROHIBD-UHFFFAOYSA-N 1 2 482.541 0.705 20 10 JCCDLO Cc1cc(=O)oc2cc(O)c(C[N@H+](C)CC(=O)N3CCn4c(CN5CCOCC5)nnc4C3)cc12 ZINC001184360154 1068917156 /nfs/dbraw/zinc/91/71/56/1068917156.db2.gz WNGCOWWPROHIBD-UHFFFAOYSA-N 1 2 482.541 0.705 20 10 JCCDLO CC(=O)N1CC2(C1)CN(C(=O)C[N@@H+](C)Cc1cc3c(C)cc(=O)oc3cc1O)C[C@H]2C(=O)N(C)C ZINC001184360901 1068917081 /nfs/dbraw/zinc/91/70/81/1068917081.db2.gz LGIVNSKPKYFJKD-IBGZPJMESA-N 1 2 484.553 0.634 20 10 JCCDLO CC(=O)N1CC2(C1)CN(C(=O)C[N@H+](C)Cc1cc3c(C)cc(=O)oc3cc1O)C[C@H]2C(=O)N(C)C ZINC001184360901 1068917067 /nfs/dbraw/zinc/91/70/67/1068917067.db2.gz LGIVNSKPKYFJKD-IBGZPJMESA-N 1 2 484.553 0.634 20 10 JCCDLO CC(=O)N1CC2(C1)CN(C(=O)C[N@@H+](C)Cc1cc3c(C)cc(=O)oc3cc1O)C[C@@H]2C(=O)N(C)C ZINC001184360909 1068917511 /nfs/dbraw/zinc/91/75/11/1068917511.db2.gz LGIVNSKPKYFJKD-LJQANCHMSA-N 1 2 484.553 0.634 20 10 JCCDLO CC(=O)N1CC2(C1)CN(C(=O)C[N@H+](C)Cc1cc3c(C)cc(=O)oc3cc1O)C[C@@H]2C(=O)N(C)C ZINC001184360909 1068917502 /nfs/dbraw/zinc/91/75/02/1068917502.db2.gz LGIVNSKPKYFJKD-LJQANCHMSA-N 1 2 484.553 0.634 20 10 JCCDLO Cc1cc(=O)oc2cc(O)c(C[N@@H+](C)CC(=O)NCCCN3CCS(=O)(=O)CC3)cc12 ZINC001184361629 1068917694 /nfs/dbraw/zinc/91/76/94/1068917694.db2.gz YJARYGUIUUNDGY-UHFFFAOYSA-N 1 2 451.545 0.476 20 10 JCCDLO Cc1cc(=O)oc2cc(O)c(C[N@H+](C)CC(=O)NCCCN3CCS(=O)(=O)CC3)cc12 ZINC001184361629 1068917685 /nfs/dbraw/zinc/91/76/85/1068917685.db2.gz YJARYGUIUUNDGY-UHFFFAOYSA-N 1 2 451.545 0.476 20 10 JCCDLO CCn1c(N)c(NC(=O)C[N@@H+](C)Cc2cc3c(C)cc(=O)oc3cc2O)c(=O)n(CC)c1=O ZINC001184362284 1068917763 /nfs/dbraw/zinc/91/77/63/1068917763.db2.gz OKIWHXPBNRKGRZ-UHFFFAOYSA-N 1 2 457.487 0.823 20 10 JCCDLO CCn1c(N)c(NC(=O)C[N@H+](C)Cc2cc3c(C)cc(=O)oc3cc2O)c(=O)n(CC)c1=O ZINC001184362284 1068917751 /nfs/dbraw/zinc/91/77/51/1068917751.db2.gz OKIWHXPBNRKGRZ-UHFFFAOYSA-N 1 2 457.487 0.823 20 10 JCCDLO Nc1cn(C(=O)[C@@H]2CC(=O)c3oc(=O)c4cc(O)c(O)c(O)c4c32)ccc1=[NH+]CCN1CCOCC1 ZINC001185540941 1068994902 /nfs/dbraw/zinc/99/49/02/1068994902.db2.gz DUJDHNUQCXDXBA-GFCCVEGCSA-N 1 2 496.476 0.537 20 10 JCCDLO Nc1cn(C(=O)[C@H]2CC(=O)c3oc(=O)c4cc(O)c(O)c(O)c4c32)ccc1=[NH+]CCN1CCOCC1 ZINC001185540942 1068994941 /nfs/dbraw/zinc/99/49/41/1068994941.db2.gz DUJDHNUQCXDXBA-LBPRGKRZSA-N 1 2 496.476 0.537 20 10 JCCDLO C[NH+](C)C[C@@H]1Cn2ccnc2CN(C(=O)[C@H]2CC(=O)c3oc(=O)c4cc(O)c(O)c(O)c4c32)C1 ZINC001185547280 1068996670 /nfs/dbraw/zinc/99/66/70/1068996670.db2.gz IRDYXFAJEYKHEV-NEPJUHHUSA-N 1 2 468.466 0.997 20 10 JCCDLO C[NH+](C)C[C@H]1Cn2ccnc2CN(C(=O)[C@@H]2CC(=O)c3oc(=O)c4cc(O)c(O)c(O)c4c32)C1 ZINC001185547283 1068996401 /nfs/dbraw/zinc/99/64/01/1068996401.db2.gz IRDYXFAJEYKHEV-NWDGAFQWSA-N 1 2 468.466 0.997 20 10 JCCDLO C[NH+](C)C[C@H]1Cn2ccnc2CN(C(=O)[C@H]2CC(=O)c3oc(=O)c4cc(O)c(O)c(O)c4c32)C1 ZINC001185547285 1068996501 /nfs/dbraw/zinc/99/65/01/1068996501.db2.gz IRDYXFAJEYKHEV-RYUDHWBXSA-N 1 2 468.466 0.997 20 10 JCCDLO C[NH+](C)C[C@@H]1Cn2ccnc2CN(C(=O)[C@@H]2CC(=O)c3oc(=O)c4cc(O)c(O)c(O)c4c32)C1 ZINC001185547287 1068996707 /nfs/dbraw/zinc/99/67/07/1068996707.db2.gz IRDYXFAJEYKHEV-VXGBXAGGSA-N 1 2 468.466 0.997 20 10 JCCDLO C[NH+](C)CCN1CC[C@@H]2[C@@H]1CCN2C(=O)[C@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c(O)c3c21 ZINC001185547893 1068997361 /nfs/dbraw/zinc/99/73/61/1068997361.db2.gz NBKKCHAVRSFUQZ-FPMFFAJLSA-N 1 2 457.483 0.817 20 10 JCCDLO C[NH+](C)CCN1CC[C@@H]2[C@@H]1CCN2C(=O)[C@@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c(O)c3c21 ZINC001185547894 1068997458 /nfs/dbraw/zinc/99/74/58/1068997458.db2.gz NBKKCHAVRSFUQZ-KWCYVHTRSA-N 1 2 457.483 0.817 20 10 JCCDLO COCC[N@H+]1CCO[C@@H]2CN(C(=O)[C@H]3CC(=O)c4oc(=O)c5cc(O)c(O)c(O)c5c43)CC[C@@H]2C1 ZINC001185548154 1068986198 /nfs/dbraw/zinc/98/61/98/1068986198.db2.gz OLXLQLQPFJDACO-IIYDPXPESA-N 1 2 488.493 0.776 20 10 JCCDLO COCC[N@@H+]1CCO[C@@H]2CN(C(=O)[C@H]3CC(=O)c4oc(=O)c5cc(O)c(O)c(O)c5c43)CC[C@@H]2C1 ZINC001185548154 1068986187 /nfs/dbraw/zinc/98/61/87/1068986187.db2.gz OLXLQLQPFJDACO-IIYDPXPESA-N 1 2 488.493 0.776 20 10 JCCDLO COCC[N@H+]1CCO[C@@H]2CN(C(=O)[C@@H]3CC(=O)c4oc(=O)c5cc(O)c(O)c(O)c5c43)CC[C@@H]2C1 ZINC001185548159 1068987325 /nfs/dbraw/zinc/98/73/25/1068987325.db2.gz OLXLQLQPFJDACO-PBFPGSCMSA-N 1 2 488.493 0.776 20 10 JCCDLO COCC[N@@H+]1CCO[C@@H]2CN(C(=O)[C@@H]3CC(=O)c4oc(=O)c5cc(O)c(O)c(O)c5c43)CC[C@@H]2C1 ZINC001185548159 1068987314 /nfs/dbraw/zinc/98/73/14/1068987314.db2.gz OLXLQLQPFJDACO-PBFPGSCMSA-N 1 2 488.493 0.776 20 10 JCCDLO CCOC(=O)CC1([NH3+])CCN(C(=O)[C@H]2CC(=O)c3oc(=O)c4cc(O)c(O)c(O)c4c32)CC1 ZINC001185558871 1068991822 /nfs/dbraw/zinc/99/18/22/1068991822.db2.gz RQXKSVMKGCMDOT-JTQLQIEISA-N 1 2 460.439 0.853 20 10 JCCDLO CCOC(=O)CC1([NH3+])CCN(C(=O)[C@@H]2CC(=O)c3oc(=O)c4cc(O)c(O)c(O)c4c32)CC1 ZINC001185558874 1068991702 /nfs/dbraw/zinc/99/17/02/1068991702.db2.gz RQXKSVMKGCMDOT-SNVBAGLBSA-N 1 2 460.439 0.853 20 10 JCCDLO