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)c3ccc(=O)n(C)n3)CC2)cc1 ZINC000012069943 207062522 /nfs/dbraw/zinc/06/25/22/207062522.db2.gz LVGGANUDVVXRGO-UHFFFAOYSA-N 0 0 328.372 0.751 50 10 ECCARN CCN(CC)c1ccc(CN2CCN3C(=O)CNC(=O)[C@H]3C2)c(C)c1 ZINC000065407132 436659130 /nfs/dbraw/zinc/65/91/30/436659130.db2.gz HILCQVYAGRPSFP-QGZVFWFLSA-N 0 0 344.459 0.984 50 10 ECCARN COCCN1C(=O)C(=CNc2c(C)nn(C)c2C)C(=O)NC1=S ZINC000105255332 436572490 /nfs/dbraw/zinc/57/24/90/436572490.db2.gz RHHRODZSJVYTQH-JXMROGBWSA-N 0 0 337.405 0.222 50 10 ECCARN Cc1ccccc1N1C(=O)[N-]C(=O)C(=CNN2CC[NH+](C)CC2)C1=O ZINC000020358161 302103408 /nfs/dbraw/zinc/10/34/08/302103408.db2.gz UDFAZYNWYTZINB-ACCUITESSA-N 0 0 343.387 0.418 50 10 ECCARN [NH3+][C@H]1CCCC[C@@H]1NC=C1C(=O)[N-]C(=O)N(Cc2ccco2)C1=O ZINC000019359017 202005280 /nfs/dbraw/zinc/00/52/80/202005280.db2.gz NQMLYQHGLIYKKQ-DPGNGVPNSA-N 0 0 332.360 0.601 50 10 ECCARN CN1C(=O)[N-]C(=O)C(=CNC2CC[NH+](Cc3ccccc3)CC2)C1=O ZINC000019996028 202028587 /nfs/dbraw/zinc/02/85/87/202028587.db2.gz RDPCGRBFJMEYJN-RVDMUPIBSA-N 0 0 342.399 0.833 50 10 ECCARN C[NH+](C)CCCNC=C1C(=O)[N-]C(=O)N(CCc2ccccc2)C1=O ZINC000100587126 206248231 /nfs/dbraw/zinc/24/82/31/206248231.db2.gz IWFRLNKPPPGCTA-FYWRMAATSA-N 0 0 344.415 0.733 50 10 ECCARN O=C1NC(=S)NC(=O)C1=Cc1ccc(I)o1 ZINC000000314456 296359472 /nfs/dbraw/zinc/35/94/72/296359472.db2.gz SPTYIBTUVRDDRA-UHFFFAOYSA-N 0 0 348.121 0.799 50 10 ECCARN CN1C(=O)C(=Cc2coc3ccc(O)cc3c2=O)C(=O)N(C)C1=O ZINC000002236021 276872453 /nfs/dbraw/zinc/87/24/53/276872453.db2.gz UAPDSJPNWGQCPQ-UHFFFAOYSA-N 0 0 328.280 0.932 50 10 ECCARN C[NH+](C)CCCNC=C1C(=O)[N-]C(=S)N(c2ccccc2)C1=O ZINC000002333161 435966310 /nfs/dbraw/zinc/96/63/10/435966310.db2.gz VZZUOVVMFXAVAL-ACCUITESSA-N 0 0 332.429 0.860 50 10 ECCARN CN1C(=O)C(=CNCCc2c[nH]c3ccc(O)cc23)C(=O)N(C)C1=O ZINC000006090747 435998147 /nfs/dbraw/zinc/99/81/47/435998147.db2.gz ISWKYDMFZRPTMT-UHFFFAOYSA-N 0 0 342.355 0.940 50 10 ECCARN CN(C)c1ccc(CNC(=O)CCNC(=O)c2cnccn2)cc1 ZINC000048365695 436451577 /nfs/dbraw/zinc/45/15/77/436451577.db2.gz ZBWSKQXCGJCWMN-UHFFFAOYSA-N 0 0 327.388 0.979 50 10 ECCARN CN(C)c1ccc(CN(C)C(=O)Cn2ccc(=O)n(C)c2=O)cc1 ZINC000044918232 202535337 /nfs/dbraw/zinc/53/53/37/202535337.db2.gz ABKCDUPINOIWIC-UHFFFAOYSA-N 0 0 330.388 0.272 50 10 ECCARN COc1ccc(N2CCCN(C(=O)C[C@H]3NC(=O)NC3=O)CC2)cc1 ZINC000071821398 203119391 /nfs/dbraw/zinc/11/93/91/203119391.db2.gz IRGYVCNDXWFDJD-CQSZACIVSA-N 0 0 346.387 0.332 50 10 ECCARN O=C(NCc1ccc(N2CCNC(=O)C2)cc1)c1ccc(=O)[nH]c1 ZINC000042079658 132411600 /nfs/dbraw/zinc/41/16/00/132411600.db2.gz ZUWAVPVQWYIBOR-UHFFFAOYSA-N 0 0 326.356 0.241 50 10 ECCARN COc1ccc(N2CCN(C(=O)CSc3nnnn3C)CC2)cc1 ZINC000004807804 435980101 /nfs/dbraw/zinc/98/01/01/435980101.db2.gz HDDOTAIMXYAJFQ-UHFFFAOYSA-N 0 0 348.432 0.660 50 10 ECCARN C[C@H](NC(=O)NCc1ccc(N2CCNC(=O)C2)cc1)[C@@H]1CCCO1 ZINC000031122791 436224832 /nfs/dbraw/zinc/22/48/32/436224832.db2.gz PNFYBJZLMCPUTB-BBRMVZONSA-N 0 0 346.431 0.990 50 10 ECCARN C[C@H](NC(=O)NCc1ccc(N2CCNC(=O)C2)cc1)[C@H]1CCCO1 ZINC000040520763 436267081 /nfs/dbraw/zinc/26/70/81/436267081.db2.gz PNFYBJZLMCPUTB-XJKSGUPXSA-N 0 0 346.431 0.990 50 10 ECCARN O=C1N=C(N2CCN(CCO)CC2)S/C1=C\c1cccc(O)c1 ZINC000000508213 435956683 /nfs/dbraw/zinc/95/66/83/435956683.db2.gz SXWLCEVCTGDZTI-KAMYIIQDSA-N 0 0 333.413 0.972 50 10 ECCARN COc1ccc(-n2nnnc2CN2CCN(C(=O)C(C)C)CC2)cc1 ZINC000023233345 212362237 /nfs/dbraw/zinc/36/22/37/212362237.db2.gz FKBPMJQBGOKVGX-UHFFFAOYSA-N 0 0 344.419 0.971 50 10 ECCARN CN1C(=O)/C(=C\NN2CCOCC2)C(=O)N(c2ccccc2)C1=S ZINC000013126323 436060489 /nfs/dbraw/zinc/06/04/89/436060489.db2.gz ZKBORTFIGBHIOU-ACCUITESSA-N 0 0 346.412 0.497 50 10 ECCARN NC(=O)[C@H]1CCCN(c2ccc(CNC(=O)Cn3cncn3)cc2)C1 ZINC000055916105 436582981 /nfs/dbraw/zinc/58/29/81/436582981.db2.gz GUKWRBQKZAGMDE-AWEZNQCLSA-N 0 0 342.403 0.296 50 10 ECCARN COc1ccc(-n2nnnc2CN2CCN(C(=O)C3CC3)CC2)cc1 ZINC000023134828 212353801 /nfs/dbraw/zinc/35/38/01/212353801.db2.gz DUFKGHUFYMKBLE-UHFFFAOYSA-N 0 0 342.403 0.725 50 10 ECCARN C[C@@H](C(=O)N(C)[C@H]1CCS(=O)(=O)C1)N(C)Cc1ccccc1O ZINC000069737107 203041919 /nfs/dbraw/zinc/04/19/19/203041919.db2.gz KIVPWNBGBPKAMV-JSGCOSHPSA-N 0 0 340.445 0.858 50 10 ECCARN O=C1N=C(N2CCN(CCO)CC2)S/C1=C\c1ccccc1O ZINC000004679671 435981069 /nfs/dbraw/zinc/98/10/69/435981069.db2.gz IGFDLRQFNXTZKU-KAMYIIQDSA-N 0 0 333.413 0.972 50 10 ECCARN O=C1N=C(N2CCN(CCO)CC2)S/C1=C\c1ccc(O)cc1 ZINC000000083919 435948602 /nfs/dbraw/zinc/94/86/02/435948602.db2.gz FSVIIHDHCGSQLI-KAMYIIQDSA-N 0 0 333.413 0.972 50 10 ECCARN Cn1c2ccc(C=C3C(=O)N(C)C(=S)N(C)C3=O)cc2n(C)c1=O ZINC000000302866 435951578 /nfs/dbraw/zinc/95/15/78/435951578.db2.gz NDMDGEUPIUSAFW-UHFFFAOYSA-N 0 0 344.396 0.476 50 10 ECCARN O=C(NN1C(=O)CSC1=S)[C@@H]1CC(=O)N(c2ccccc2)C1 ZINC000006240818 435998047 /nfs/dbraw/zinc/99/80/47/435998047.db2.gz QPAKJGPXMQTPMX-SECBINFHSA-N 0 0 335.410 0.931 50 10 ECCARN Cc1c(C(=O)NCc2ccc(N3CCNC(=O)C3)cc2)cnn1C ZINC000044933785 436353784 /nfs/dbraw/zinc/35/37/84/436353784.db2.gz YJGIVDSCSHAGJY-UHFFFAOYSA-N 0 0 327.388 0.595 50 10 ECCARN CN(C)c1ccc(CNC(=O)NC[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000046072351 436385411 /nfs/dbraw/zinc/38/54/11/436385411.db2.gz VTFXXGVBSOPXDX-ZDUSSCGKSA-N 0 0 325.434 0.987 50 10 ECCARN CO[C@@H]1C=C[C@](CNC(=O)c2ccc(-n3cccn3)nn2)(OC)O1 ZINC000075163877 202377476 /nfs/dbraw/zinc/37/74/76/202377476.db2.gz HXLUEKPWSFFEDW-ZFWWWQNUSA-N 0 0 331.332 0.294 50 10 ECCARN COc1ccccc1N1C(=O)[N-]C(=O)C(=CNCC[NH+](C)C)C1=O ZINC000100786299 206255964 /nfs/dbraw/zinc/25/59/64/206255964.db2.gz PBXNCUWJANCLDS-ZHACJKMWSA-N 0 0 332.360 0.313 50 10 ECCARN COCCN1C(=O)C[C@H](N2CCN(c3ccc(OC)cc3)CC2)C1=O ZINC000024572603 436134021 /nfs/dbraw/zinc/13/40/21/436134021.db2.gz QLIVEKHVYLZDLM-INIZCTEOSA-N 0 0 347.415 0.591 50 10 ECCARN CN(Cc1ccc(N2CCOCC2)cc1)c1ccc2nnnn2n1 ZINC000040480471 436263872 /nfs/dbraw/zinc/26/38/72/436263872.db2.gz AERRSWORJNKGKR-UHFFFAOYSA-N 0 0 325.376 0.992 50 10 ECCARN COc1ccc(N2C(=O)[N-]C(=O)C(=CNCC[NH+](C)C)C2=O)cc1 ZINC000095483782 436496792 /nfs/dbraw/zinc/49/67/92/436496792.db2.gz WWYQIAOXFPZWJE-RAXLEYEMSA-N 0 0 332.360 0.313 50 10 ECCARN Cc1nonc1/N=N/N(CC(=O)N1CCOCC1)c1nonc1C ZINC000013893102 211656449 /nfs/dbraw/zinc/65/64/49/211656449.db2.gz PUXJYRDNRVCQBV-QGOAFFKASA-N 0 0 336.312 0.434 50 10 ECCARN CN(C)c1ccc(CNC(=O)Nc2cnn(CC(N)=O)c2)cc1F ZINC000058355569 214559071 /nfs/dbraw/zinc/55/90/71/214559071.db2.gz FQMZKRTWXSZKKK-UHFFFAOYSA-N 0 0 334.355 0.895 50 10 ECCARN C[NH+](C)CCCNC=C1C(=O)[N-]C(=O)N(Cc2ccc(F)cc2)C1=O ZINC000002195797 435965603 /nfs/dbraw/zinc/96/56/03/435965603.db2.gz RVUDKJZDMOTXDC-GXDHUFHOSA-N 0 0 348.378 0.829 50 10 ECCARN COc1ccc(N2CCN(C(=O)c3c[nH]c(=O)n(C)c3=O)CC2)cc1 ZINC000070634669 435985193 /nfs/dbraw/zinc/98/51/93/435985193.db2.gz OTUXTAIIAHFSKU-UHFFFAOYSA-N 0 0 344.371 0.045 50 10 ECCARN O=C([O-])[C@H]1CN(C2CCN(c3ccc4c(c3)OCO4)CC2)CC[NH2+]1 ZINC000071416245 436005282 /nfs/dbraw/zinc/00/52/82/436005282.db2.gz VNGLLOZEUXIWKO-CQSZACIVSA-N 0 0 333.388 0.743 50 10 ECCARN COc1cccc(-n2c(C)cc(C(=O)NC(C(N)=O)C(N)=O)c2C)c1 ZINC000046333251 436393471 /nfs/dbraw/zinc/39/34/71/436393471.db2.gz NNCWHUFBDVXHLI-UHFFFAOYSA-N 0 0 344.371 0.172 50 10 ECCARN CCS(=O)(=O)NCc1ccc(N2CCC[C@H](C(N)=O)C2)cc1 ZINC000053669835 214193518 /nfs/dbraw/zinc/19/35/18/214193518.db2.gz ZQVCEMLKDBRWTR-ZDUSSCGKSA-N 0 0 325.434 0.828 50 10 ECCARN [NH3+][C@@H]1CCCC[C@@H]1NC=C1C(=O)[N-]C(=O)N(Cc2ccco2)C1=O ZINC000020502157 212140582 /nfs/dbraw/zinc/14/05/82/212140582.db2.gz NQMLYQHGLIYKKQ-GTMNMCRUSA-N 0 0 332.360 0.601 50 10 ECCARN Nc1c(NCCO)cc(NCCO)c2c1C(=O)c1ccccc1C2=O ZINC000009060121 211035668 /nfs/dbraw/zinc/03/56/68/211035668.db2.gz APDVBVASSHTYLJ-UHFFFAOYSA-N 0 0 341.367 0.853 50 10 ECCARN O=C1NC(=S)N(C2CCCCC2)C(=O)C1=CNN1CCOCC1 ZINC000006780615 280277036 /nfs/dbraw/zinc/27/70/36/280277036.db2.gz HNVLCFOMUOAXBJ-BENRWUELSA-N 0 0 338.433 0.694 50 10 ECCARN CCOC(=O)C1CCN(C=C2C(=O)N(C)C(=S)N(C)C2=O)CC1 ZINC000000312969 435952174 /nfs/dbraw/zinc/95/21/74/435952174.db2.gz IVRBHGOCYHCGEO-UHFFFAOYSA-N 0 0 339.417 0.361 50 10 ECCARN COc1ccc(N2CCCN(C(=O)C[C@@H]3NC(=O)NC3=O)CC2)cc1 ZINC000071821399 436013444 /nfs/dbraw/zinc/01/34/44/436013444.db2.gz IRGYVCNDXWFDJD-AWEZNQCLSA-N 0 0 346.387 0.332 50 10 ECCARN O=C(/C=C\c1ccc(N2CCOCC2)cc1)N[C@@H]1CCCNC1=O ZINC000096054756 436507079 /nfs/dbraw/zinc/50/70/79/436507079.db2.gz XQCKYCFVEMBZOF-KQQSKNTNSA-N 0 0 329.400 0.931 50 10 ECCARN Cc1cc(CN2CCN3C(=O)CNC(=O)[C@@H]3C2)ccc1N1CCCC1 ZINC000065502357 436664923 /nfs/dbraw/zinc/66/49/23/436664923.db2.gz HDSWRVDEIUBUBO-KRWDZBQOSA-N 0 0 342.443 0.738 50 10 ECCARN O=C(NCCN1CCN(c2ncccn2)CC1)c1cccc(O)c1O ZINC000170600213 436946082 /nfs/dbraw/zinc/94/60/82/436946082.db2.gz XGZRPTXGNDTLFL-UHFFFAOYSA-N 0 0 343.387 0.440 50 10 ECCARN COc1ccc(N2CCN(C(=O)CN(CC(N)=O)C(C)C)CC2)cc1 ZINC000008532773 436031203 /nfs/dbraw/zinc/03/12/03/436031203.db2.gz WPUHRKTVAPBLSB-UHFFFAOYSA-N 0 0 348.447 0.540 50 10 ECCARN C[NH+](C)CCCNC=C1C(=O)[N-]C(=O)N(Cc2ccccc2)C1=O ZINC000002285400 435964701 /nfs/dbraw/zinc/96/47/01/435964701.db2.gz KTJWSUYOAIJFRY-SDNWHVSQSA-N 0 0 330.388 0.690 50 10 ECCARN C[C@@H](C(=O)NCc1ccc(N2CCNC(=O)C2)cc1)n1cncn1 ZINC000031421764 436228830 /nfs/dbraw/zinc/22/88/30/436228830.db2.gz DKKAUDPBMQBNCZ-LBPRGKRZSA-N 0 0 328.376 0.092 50 10 ECCARN NC(=O)C1CCN(C(=O)NCc2ccc(N3CCOCC3)cc2)CC1 ZINC000054786771 436558770 /nfs/dbraw/zinc/55/87/70/436558770.db2.gz CROJDKXNJGTEPT-UHFFFAOYSA-N 0 0 346.431 0.930 50 10 ECCARN CCCCCCN1C(=O)[N-]C(=O)C(=CNCC[N+](C)(C)C)C1=O ZINC000005929440 435993284 /nfs/dbraw/zinc/99/32/84/435993284.db2.gz LHWDKMOLQHXDIE-UHFFFAOYSA-O 0 0 325.433 0.825 50 10 ECCARN CCOc1ccccc1N1C(=O)[N-]C(=O)C(=CNCC[NH+](C)C)C1=O ZINC000019997401 436107556 /nfs/dbraw/zinc/10/75/56/436107556.db2.gz PUGJKFHDEGCKLF-VAWYXSNFSA-N 0 0 346.387 0.703 50 10 ECCARN CC(C)N1C(=O)[C@@H]2[C@H](C1=O)[C@H](c1ccccc1O)[NH2+][C@]2(C)C(=O)[O-] ZINC000230021527 242225336 /nfs/dbraw/zinc/22/53/36/242225336.db2.gz PYLBGKORTKMTSH-MRHIQRDNSA-N 0 0 332.356 0.889 50 10 ECCARN O=C1NC(=S)N(Cc2ccc(F)cc2)C(=O)C1=CNCCCO ZINC000005887760 435994022 /nfs/dbraw/zinc/99/40/22/435994022.db2.gz PNTDXGHMNIHDJH-XYOKQWHBSA-N 0 0 337.376 0.425 50 10 ECCARN O=C1NC(=S)NC(=O)C1=CNc1ccc([N+](=O)[O-])c([N+](=O)[O-])c1 ZINC000016385547 436090433 /nfs/dbraw/zinc/09/04/33/436090433.db2.gz VGBAYPQTSXQOMP-UHFFFAOYSA-N 0 0 337.273 0.330 50 10 ECCARN Cc1cnc(C(=O)NCc2ccc(N3CCNC(=O)C3)cc2)cn1 ZINC000040515608 436266301 /nfs/dbraw/zinc/26/63/01/436266301.db2.gz ANFSQLKOXLXJFJ-UHFFFAOYSA-N 0 0 325.372 0.651 50 10 ECCARN COc1cccc([C@@H]2[NH2+][C@](C)(C(=O)[O-])[C@H]3C(=O)N(C)C(=O)[C@@H]23)c1O ZINC000245257217 243102981 /nfs/dbraw/zinc/10/29/81/243102981.db2.gz XDQGAOKGLVNKPO-UDKBDQPSSA-N 0 0 334.328 0.119 50 10 biogenic,in-vitro ECCARN C[NH+]1CCN(NC=C2C(=O)[N-]C(=O)N(c3ccccc3F)C2=O)CC1 ZINC000020291128 436109798 /nfs/dbraw/zinc/10/97/98/436109798.db2.gz IBIVDVMLVFAWRI-ZHACJKMWSA-N 0 0 347.350 0.249 50 10 ECCARN CN(C)c1ccc(CNC(=O)/C=C/c2cn(C)c(=O)n(C)c2=O)cc1 ZINC000025962230 436158362 /nfs/dbraw/zinc/15/83/62/436158362.db2.gz WMHWGYZYUWPDNN-JXMROGBWSA-N 0 0 342.399 0.480 50 10 ECCARN O=C(NCc1ccc(N2CCNC(=O)C2)cc1)NC[C@H]1CCCO1 ZINC000044945794 436355496 /nfs/dbraw/zinc/35/54/96/436355496.db2.gz XBOHIBIYPJIXOP-OAHLLOKOSA-N 0 0 332.404 0.601 50 10 ECCARN CN(C)c1ccc([C@@H](CNS(C)(=O)=O)N2CCOCC2)cc1 ZINC000022665886 212316034 /nfs/dbraw/zinc/31/60/34/212316034.db2.gz KPCOOYVGELXAGV-OAHLLOKOSA-N 0 0 327.450 0.675 50 10 ECCARN O=C1NC(=S)NC(=O)C1=CNCc1noc(-c2ccccc2)n1 ZINC000020623765 212156858 /nfs/dbraw/zinc/15/68/58/212156858.db2.gz YJULNUWOKNLWLJ-UHFFFAOYSA-N 0 0 329.341 0.241 50 10 ECCARN CCOC(=O)CCNC(=O)NCc1nnnn1-c1ccc(OC)cc1 ZINC000009571371 211103154 /nfs/dbraw/zinc/10/31/54/211103154.db2.gz 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