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@@]1(C/C=C/c2ccccc2)Oc2cc3oc(CO)cc(=O)c3c(O)c2C[C@H]1O ZINC000085593575 291128725 /nfs/dbraw/zinc/12/87/25/291128725.db2.gz JLWBRRAWPRZLAK-PSLJMKCXSA-N 0 1 394.423 3.149 1 0 biogenic,in-vitro GGAFMN O=S(=O)(c1ccccc1)N1CCC2(CCCN(Cc3nccs3)C2)CC1 ZINC000003956413 204022169 /nfs/dbraw/zinc/02/21/69/204022169.db2.gz RAZFCMDURMUDAA-UHFFFAOYSA-N 0 1 391.562 3.210 1 0 GGAFMN O=S(=O)(c1ccccc1)N1CCC2(CCCN(Cc3ccncc3)C2)CC1 ZINC000003956087 204022295 /nfs/dbraw/zinc/02/22/95/204022295.db2.gz YSWJZLJBCCETRW-UHFFFAOYSA-N 0 1 385.533 3.149 1 0 GGAFMN COc1ccccc1NS(=O)(=O)c1ccc2c(c1)N(C(C)=O)C[C@H](C)S2 ZINC000006779559 204204752 /nfs/dbraw/zinc/20/47/52/204204752.db2.gz NJINWLQZLJIUJL-LBPRGKRZSA-N 0 1 392.502 3.343 3 0 GGAFMN CC(C)n1cc2c3c1cccc3[C@@H]1C[C@H](C(=O)O[C@@H](C)[C@H](C)O)CN(C)[C@H]1C2 ZINC000007997168 204258208 /nfs/dbraw/zinc/25/82/08/204258208.db2.gz JQYLIGHHVGCTPR-BPNDGJTPSA-N 0 1 384.520 3.495 1 0 GGAFMN COc1ccc2nc([S@@](=O)Cc3ncc(C)c(N(C)C)c3Cl)[nH]c2c1 ZINC000011687597 204350883 /nfs/dbraw/zinc/35/08/83/204350883.db2.gz CDLLZGWUOBVDER-RUZDIDTESA-N 0 1 378.885 3.302 1 0 GGAFMN Cn1cc(CN2CCC[C@H](CNC(=O)C3(c4ccc(Cl)cc4)CC3)C2)cn1 ZINC000012301833 204391901 /nfs/dbraw/zinc/39/19/01/204391901.db2.gz UJCFIOHQQACQSZ-MRXNPFEDSA-N 0 1 386.927 3.134 1 0 GGAFMN O=C1c2cccc3c(Br)ccc(c32)C(=O)N1[C@H]1CN2CCC1CC2 ZINC000013899813 204518376 /nfs/dbraw/zinc/51/83/76/204518376.db2.gz HUKIGIDJWKOGKB-INIZCTEOSA-N 0 1 385.261 3.293 1 0 GGAFMN C[C@H](c1nc(-c2ccc(S(C)(=O)=O)cc2)no1)[C@H](N)C(F)=C1CCCC1 ZINC000029126130 204886357 /nfs/dbraw/zinc/88/63/57/204886357.db2.gz ZCZMVYLLMXKMON-ZBEGNZNMSA-N 0 1 379.457 3.369 1 0 GGAFMN CCOc1ccccc1-c1nc2c(nc3cccc(CN4CCCC4)n32)c(=O)[nH]1 ZINC000028524162 204875896 /nfs/dbraw/zinc/87/58/96/204875896.db2.gz LHIHHCFCFVNTEO-UHFFFAOYSA-N 0 1 389.459 3.232 1 0 GGAFMN O=C([O-])c1ccc(-c2[nH]nc3c2Cc2cc(C[NH+]4CCC(O)CC4)ccc2-3)cc1 ZINC000028714070 204880614 /nfs/dbraw/zinc/88/06/14/204880614.db2.gz BTAXBQBKBCHPOQ-UHFFFAOYSA-N 0 1 389.455 3.303 1 0 GGAFMN FC(F)(F)c1ccc2nc(N3CCN(c4ncncc4Cl)CC3)[nH]c2c1 ZINC000038157620 205036407 /nfs/dbraw/zinc/03/64/07/205036407.db2.gz RAIKWNSIBLSTAE-UHFFFAOYSA-N 0 1 382.777 3.352 1 0 GGAFMN COc1cc(OC)cc([C@H]2C3=C(Nc4cc5c(cc42)OCO5)[C@H](C)OC3=O)c1 ZINC000040849083 205074156 /nfs/dbraw/zinc/07/41/56/205074156.db2.gz SWBHLZQMOYJHKA-XTZNXHDOSA-N 0 1 381.384 3.189 1 0 GGAFMN CCCN1CCc2c(sc(N)c2C(=O)c2cc(OC)c(OC)c(OC)c2)C1 ZINC000040974628 205076472 /nfs/dbraw/zinc/07/64/72/205076472.db2.gz LEJLLKVFMAJRLG-UHFFFAOYSA-N 0 1 390.505 3.355 1 0 GGAFMN Cc1nc2c(NCc3c(C)cccc3C)cc(-n3cnc(CO)n3)cn2c1C ZINC000040957284 205076958 /nfs/dbraw/zinc/07/69/58/205076958.db2.gz YUXJYSUSUASGKW-UHFFFAOYSA-N 0 1 376.464 3.253 1 0 GGAFMN CN1CCN(CCCOc2ccc3c4c2ccnc4-c2ccccc2C3=O)CC1 ZINC000071335340 205283497 /nfs/dbraw/zinc/28/34/97/205283497.db2.gz LOIVFJYITDDQIW-UHFFFAOYSA-N 0 1 387.483 3.463 1 0 GGAFMN CC[C@@H]1CN2C(=N1)c1nc(-c3cc(OC)no3)[nH]c1N(Cc1ccccc1)C2=O ZINC000072108967 205305577 /nfs/dbraw/zinc/30/55/77/205305577.db2.gz BQKYZCOYBSFRCQ-CYBMUJFWSA-N 0 1 392.419 3.054 1 0 GGAFMN Fc1ccc(Br)c(OC2CCN(c3ncc4nc[nH]c4n3)CC2)c1 ZINC000072126077 205307282 /nfs/dbraw/zinc/30/72/82/205307282.db2.gz OWXPVKGFHSCKKN-UHFFFAOYSA-N 0 1 392.232 3.302 1 0 GGAFMN Cc1ccc(CN2C[C@@H](N3CCC(Cc4ccccc4)CC3)CS2(=O)=O)cc1 ZINC000072136759 205308877 /nfs/dbraw/zinc/30/88/77/205308877.db2.gz AXZAEWFGCVOHAV-HSZRJFAPSA-N 0 1 398.572 3.464 3 0 GGAFMN O=S1(=O)C[C@H](N2CCC(Cc3ccccc3)CC2)CN1CCc1ccccc1 ZINC000072139839 205309207 /nfs/dbraw/zinc/30/92/07/205309207.db2.gz JPWHMSKJPCWMLS-HSZRJFAPSA-N 0 1 398.572 3.198 3 0 GGAFMN Cc1c(O)cccc1-c1nc(N2CCOCC2)nc2c1CCN2c1ccncc1 ZINC000095595140 136182546 /nfs/dbraw/zinc/18/25/46/136182546.db2.gz FATKEQOWYVBYKA-UHFFFAOYSA-N 0 1 389.459 3.083 1 0 GGAFMN CN1CCN(CCCN2c3ccccc3O/C(=C\c3ccccc3)C2=O)CC1 ZINC000169324474 136197194 /nfs/dbraw/zinc/19/71/94/136197194.db2.gz AEWZSKACPXAOJD-PYCFMQQDSA-N 0 1 377.488 3.091 1 0 GGAFMN COc1cccc(-c2nc(N3CCOCC3)nc3c2CCN3c2ccncc2)c1 ZINC000095594503 537069137 /nfs/dbraw/zinc/06/91/37/537069137.db2.gz GUXOLUXVTDWVQY-UHFFFAOYSA-N 0 1 389.459 3.078 1 0 GGAFMN COc1ccccc1N1CCN(CCCCNC(=O)/C=C/c2ccccc2)CC1 ZINC000013526258 581096229 /nfs/dbraw/zinc/09/62/29/581096229.db2.gz HRXRYNFLHBSTFS-BUHFOSPRSA-N 0 1 393.531 3.427 1 0 GGAFMN COC[C@@H]1CCN(C(=O)c2cc(COc3cccc(C(F)(F)F)c3)n[nH]2)C1 ZINC000011933582 206225788 /nfs/dbraw/zinc/22/57/88/206225788.db2.gz OMQURDVYZOWZMC-GFCCVEGCSA-N 0 1 383.370 3.116 1 0 GGAFMN CCCN1CCN(C(=O)[C@H]2c3ccccc3C(=O)N(C)[C@H]2c2cccs2)CC1 ZINC000020492418 207199001 /nfs/dbraw/zinc/19/90/01/207199001.db2.gz WLDVXGQQLZAQFT-PMACEKPBSA-N 0 1 397.544 3.213 1 0 GGAFMN CCCN1CCN(C(=O)[C@@H](C)n2nc(C)c3sc4ccccc4c3c2=O)CC1 ZINC000020466912 207196452 /nfs/dbraw/zinc/19/64/52/207196452.db2.gz NSUQGJVUCXEQHA-OAHLLOKOSA-N 0 1 398.532 3.035 3 0 GGAFMN COc1cc(CN2CCC[C@](CO)(Cc3ccc(F)cc3)C2)cc2c1OCO2 ZINC000012074729 207279582 /nfs/dbraw/zinc/27/95/82/207279582.db2.gz NIRBJFVSVXBYNH-QFIPXVFZSA-N 0 1 387.451 3.380 1 0 GGAFMN COc1ccc(OC)c([C@H]2COC[C@]3(C2)OCCN[C@H]3c2ccc(F)cc2)c1 ZINC000026507388 207314916 /nfs/dbraw/zinc/31/49/16/207314916.db2.gz MQBYITUBYNOORJ-XGRCMKMKSA-N 0 1 387.451 3.447 1 0 GGAFMN CC[N@H+]1CCC[C@H]1CNC(=O)c1c([O-])c(Cl)cc(Br)c1OC ZINC000027759824 207330787 /nfs/dbraw/zinc/33/07/87/207330787.db2.gz IPPNEMDTPYLJSE-VIFPVBQESA-N 0 1 391.693 3.031 1 0 GGAFMN O=c1c2ccccc2sn1-c1ccc(S(=O)(=O)Nc2ccccn2)cc1 ZINC000027990328 207333810 /nfs/dbraw/zinc/33/38/10/207333810.db2.gz OVVYRRPOAOETKD-UHFFFAOYSA-N 0 1 383.454 3.248 1 0 GGAFMN O=C(N[C@H]1C[C@H]1c1ccccc1)O[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1 ZINC000028523802 207343816 /nfs/dbraw/zinc/34/38/16/207343816.db2.gz VBZKKCQAHSFQIC-FNAHDJPLSA-N 0 1 377.488 3.369 1 0 GGAFMN CCOc1ccc(-n2c(C)c3c(c2C)c(N2CCN(C)CC2)nnc3C)cc1 ZINC000028569134 207345377 /nfs/dbraw/zinc/34/53/77/207345377.db2.gz KXZVIBFGGRXNLV-UHFFFAOYSA-N 0 1 379.508 3.496 1 0 GGAFMN O=C(N[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1)c1ccc2ccccc2c1O ZINC000028521774 207343023 /nfs/dbraw/zinc/34/30/23/207343023.db2.gz SKUCKWPHDLFFTL-FGZHOGPDSA-N 0 1 387.483 3.376 1 0 GGAFMN Cc1cc(=O)oc2c1ccc(OC(=O)c1ccccc1)c2CN1CCN(C)CC1 ZINC000029063635 207356444 /nfs/dbraw/zinc/35/64/44/207356444.db2.gz RDCITGBWDAUJRP-UHFFFAOYSA-N 0 1 392.455 3.068 1 0 GGAFMN COc1ccc(N2C[C@H](CN3CCC(O)(c4ccc(C)cc4)CC3)OC2=O)cc1 ZINC000029413695 207363040 /nfs/dbraw/zinc/36/30/40/207363040.db2.gz ZXYPLEFCKYWPPE-NRFANRHFSA-N 0 1 396.487 3.312 1 0 GGAFMN CCOC(=O)C1=C(c2ccc3c(c2)OCO3)Nc2cccc(OC)c2[C@H]1NC ZINC000084466037 208090265 /nfs/dbraw/zinc/09/02/65/208090265.db2.gz FMIRDZMWYKMUAM-HXUWFJFHSA-N 0 1 382.416 3.084 1 0 GGAFMN CCOC(=O)C1C(c2ccc3c(c2)OCO3)=Nc2cccc(OC)c2[C@H]1NC ZINC000084466037 208090272 /nfs/dbraw/zinc/09/02/72/208090272.db2.gz FMIRDZMWYKMUAM-HXUWFJFHSA-N 0 1 382.416 3.084 1 0 GGAFMN Cc1cc(CN2CCN(c3c4nc(-c5ccoc5)[nH]c4ncc3Cl)CC2)no1 ZINC000095562112 136182129 /nfs/dbraw/zinc/18/21/29/136182129.db2.gz QHGNCLOEPNSKIC-UHFFFAOYSA-N 0 1 398.854 3.490 1 0 GGAFMN CN1CCN(c2nc(N)nc3[nH]c(-c4ccc(Cl)c(Cl)c4)cc32)CC1 ZINC000095595253 136182482 /nfs/dbraw/zinc/18/24/82/136182482.db2.gz RTJMINKPGXBRGV-UHFFFAOYSA-N 0 1 377.279 3.266 1 0 GGAFMN CCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1NC(=O)C(C)(C)C ZINC000073222901 222269097 /nfs/dbraw/zinc/26/90/97/222269097.db2.gz NRDHRUUAIBGJLZ-UHFFFAOYSA-N 0 1 381.816 3.141 1 0 GGAFMN COc1ccccc1N1CCN(CCCCNC(=O)/C=C/c2cccs2)CC1 ZINC000013526348 581096078 /nfs/dbraw/zinc/09/60/78/581096078.db2.gz WGMYZADUDVJWCW-ZHACJKMWSA-N 0 1 399.560 3.489 1 0 GGAFMN O=c1c2ccccc2ncn1CCCN1CCN(c2cccc(Cl)c2)CC1 ZINC000013839364 210093773 /nfs/dbraw/zinc/09/37/73/210093773.db2.gz QRTNQVOGBIPAAV-UHFFFAOYSA-N 0 1 382.895 3.262 1 0 GGAFMN O=c1[nH]c2c(c3nc(-c4ccccc4F)nn31)CN(CCc1ccccc1)CC2 ZINC000013824520 210093602 /nfs/dbraw/zinc/09/36/02/210093602.db2.gz BUKOQOVKIFCERX-UHFFFAOYSA-N 0 1 389.434 3.237 1 0 GGAFMN C[C@H](Cc1ccc(OC[P@](=O)([O-])O)cc1)[NH2+]C[C@H](O)c1cccc(Cl)c1 ZINC000013907851 210095383 /nfs/dbraw/zinc/09/53/83/210095383.db2.gz MXQILORYEGTCPD-ACJLOTCBSA-N 0 1 399.811 3.108 1 0 GGAFMN COc1ccccc1NS(=O)(=O)c1ccc2c(c1)N(C(C)=O)C[C@@H](C)S2 ZINC000006779557 209683575 /nfs/dbraw/zinc/68/35/75/209683575.db2.gz NJINWLQZLJIUJL-GFCCVEGCSA-N 0 1 392.502 3.343 3 0 GGAFMN O=c1c2ccccc2cnn1CCCN1CCN(c2cccc(Cl)c2)CC1 ZINC000035080227 209246098 /nfs/dbraw/zinc/24/60/98/209246098.db2.gz STOPJAFEEHXVBB-UHFFFAOYSA-N 0 1 382.895 3.262 1 0 GGAFMN Ic1ccccc1O[C@H](c1ccccc1)[C@H]1CNCCO1 ZINC000028881905 209243825 /nfs/dbraw/zinc/24/38/25/209243825.db2.gz BHMLFPOTZYRDKA-IAGOWNOFSA-N 0 1 395.240 3.400 1 0 in-vivo GGAFMN O=C1N=C(c2ccc(Cl)cc2)C(CCN2CCN(c3ccccn3)CC2)O1 ZINC000026376981 209243571 /nfs/dbraw/zinc/24/35/71/209243571.db2.gz HTYDYHZGNAVKBG-UHFFFAOYSA-N 0 1 384.867 3.460 1 0 GGAFMN O=C(NCc1ccc(S(=O)(=O)c2ccccc2)cc1)c1ccc2cncn2c1 ZINC000096282790 211329860 /nfs/dbraw/zinc/32/98/60/211329860.db2.gz PKZVLVGFAPWPJA-UHFFFAOYSA-N 0 1 391.452 3.097 1 0 GGAFMN Cc1c(F)cccc1NC(=O)c1cc(=O)c2cccc(NS(C)(=O)=O)c2[nH]1 ZINC000095590267 211279841 /nfs/dbraw/zinc/27/98/41/211279841.db2.gz VHHSYHKBEDYOKU-UHFFFAOYSA-N 0 1 389.408 3.012 1 0 GGAFMN COc1cccc2cc(C(=O)N[C@@H]3C4CCN(CC4)[C@H]3Cc3cccnc3)oc21 ZINC000095572114 211278931 /nfs/dbraw/zinc/27/89/31/211278931.db2.gz SLALSTOEQACNCW-GHTZIAJQSA-N 0 1 391.471 3.272 1 0 GGAFMN O=S1(=O)C[C@H](N2CCC(Cc3ccccc3)CC2)CN1C1CCCCC1 ZINC000095569036 211278062 /nfs/dbraw/zinc/27/80/62/211278062.db2.gz ZBGJSARNDURCJB-OAQYLSRUSA-N 0 1 376.566 3.288 3 0 GGAFMN COc1cc2c(cc1OC)[C@H](O)C[C@@H](NC(=O)C(F)(F)F)c1cc(O)ccc1-2 ZINC000084615023 211170667 /nfs/dbraw/zinc/17/06/67/211170667.db2.gz OJFQSHMUCHHBPR-HUUCEWRRSA-N 0 1 397.349 3.233 1 0 GGAFMN COc1cc2c(cc1OC)[C@H](O)C[C@H](NC(=O)C(F)(F)F)c1cc(O)ccc1-2 ZINC000084615010 211170187 /nfs/dbraw/zinc/17/01/87/211170187.db2.gz OJFQSHMUCHHBPR-LSDHHAIUSA-N 0 1 397.349 3.233 1 0 GGAFMN CCOC(=O)C1=C(c2ccc3c(c2)OCO3)Nc2cccc(OC)c2[C@@H]1NC ZINC000084466036 211169127 /nfs/dbraw/zinc/16/91/27/211169127.db2.gz FMIRDZMWYKMUAM-FQEVSTJZSA-N 0 1 382.416 3.084 1 0 GGAFMN CCOC(=O)C1C(c2ccc3c(c2)OCO3)=Nc2cccc(OC)c2[C@@H]1NC ZINC000084466036 211169130 /nfs/dbraw/zinc/16/91/30/211169130.db2.gz FMIRDZMWYKMUAM-FQEVSTJZSA-N 0 1 382.416 3.084 1 0 GGAFMN CC(=O)N1CCC(N[C@@H](c2ccc(C(F)(F)F)cc2)c2cnccn2)CC1 ZINC000072141530 211073938 /nfs/dbraw/zinc/07/39/38/211073938.db2.gz GLNXVPBVHWXUSO-SFHVURJKSA-N 0 1 378.398 3.185 1 0 GGAFMN O=C1c2cccc3c2c(nn3-c2ccc(F)cc2)CN1[C@H]1CN2CCC1CC2 ZINC000066103882 211002117 /nfs/dbraw/zinc/00/21/17/211002117.db2.gz JCMOIELRWILJKV-FQEVSTJZSA-N 0 1 376.435 3.215 1 0 GGAFMN NCc1ocnc1CN(Cc1nc2ccccc2[nH]1)[C@H]1CCCc2cccnc21 ZINC000066058817 211000189 /nfs/dbraw/zinc/00/01/89/211000189.db2.gz MBTMPDKOAXUEEZ-IBGZPJMESA-N 0 1 388.475 3.484 1 0 GGAFMN CCCN1CCN(C(=O)[C@H]2c3ccccc3C(=O)N(C)[C@@H]2c2cccs2)CC1 ZINC000020492414 210341711 /nfs/dbraw/zinc/34/17/11/210341711.db2.gz WLDVXGQQLZAQFT-VQTJNVASSA-N 0 1 397.544 3.213 1 0 GGAFMN O=c1cccc2n1C[C@@H]1C[C@H]2CN(Cc2nnc(-c3cccc(Cl)c3)o2)C1 ZINC000020177736 210322025 /nfs/dbraw/zinc/32/20/25/210322025.db2.gz NPTXUEDRGPJQHK-HIFRSBDPSA-N 0 1 382.851 3.171 1 0 GGAFMN COc1ccccc1N1CCN(CCCCNC(=O)/C=C/c2ccco2)CC1 ZINC000013526355 581096219 /nfs/dbraw/zinc/09/62/19/581096219.db2.gz SVMKGKAFODEYNT-ZHACJKMWSA-N 0 1 383.492 3.020 1 0 GGAFMN Cn1c(=O)oc(CCN2CCN(c3ccccc3)CC2)c1-c1ccc(F)cc1 ZINC000084495527 136174903 /nfs/dbraw/zinc/17/49/03/136174903.db2.gz GHABTHQYUUAJRB-UHFFFAOYSA-N 0 1 381.451 3.149 1 0 GGAFMN Cc1cc2ccccc2n1CCNC(=O)c1ccc(N2CCN(C)CC2)cc1 ZINC000169351796 136197246 /nfs/dbraw/zinc/19/72/46/136197246.db2.gz FHFBSRYGEMBHND-UHFFFAOYSA-N 0 1 376.504 3.132 1 0 GGAFMN CN(C)C(=O)C1CCN([C@@H](c2ccc(C(F)(F)F)cc2)c2cnccn2)CC1 ZINC000072103108 222205828 /nfs/dbraw/zinc/20/58/28/222205828.db2.gz ZNCGZONAQWDLSY-SFHVURJKSA-N 0 1 392.425 3.385 1 0 GGAFMN 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