smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(S(=O)(=O)N2CCO[C@@H]2CNC(=O)C(=O)NCCCn2cc[nH+]c2)cc1OC ZINC000008684545 562952118 /nfs/dbraw/zinc/95/21/18/562952118.db2.gz GJKPZEKFMIYKEP-GOSISDBHSA-N 1 2 481.531 -0.430 50 0 JBAALO COc1ccc(S(=O)(=O)N2CCO[C@H]2CNC(=O)C(=O)NCCCn2cc[nH+]c2)cc1OC ZINC000008684546 562952125 /nfs/dbraw/zinc/95/21/25/562952125.db2.gz GJKPZEKFMIYKEP-SFHVURJKSA-N 1 2 481.531 -0.430 50 0 JBAALO COc1ccc(S(=O)(=O)N2CCO[C@@H]2CNC(=O)C(=O)NCCCn2cc[nH+]c2)cc1 ZINC000009489527 555264314 /nfs/dbraw/zinc/26/43/14/555264314.db2.gz DJYBULGMMTVBNG-QGZVFWFLSA-N 1 2 451.505 -0.439 50 0 JBAALO COc1ccc(S(=O)(=O)N2CCO[C@H]2CNC(=O)C(=O)NCCCn2cc[nH+]c2)cc1 ZINC000009489528 555264651 /nfs/dbraw/zinc/26/46/51/555264651.db2.gz DJYBULGMMTVBNG-KRWDZBQOSA-N 1 2 451.505 -0.439 50 0 JBAALO O=C(NCCCn1cc[nH+]c1)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccc2c(c1)OCCO2 ZINC000009489533 555264599 /nfs/dbraw/zinc/26/45/99/555264599.db2.gz JWIPGURPGWGCKU-GOSISDBHSA-N 1 2 479.515 -0.676 50 0 JBAALO O=C(NCCCn1cc[nH+]c1)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc2c(c1)OCCO2 ZINC000009489534 555264581 /nfs/dbraw/zinc/26/45/81/555264581.db2.gz JWIPGURPGWGCKU-SFHVURJKSA-N 1 2 479.515 -0.676 50 0 JBAALO O=C(NCCCn1cc[nH+]c1)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1cc(F)ccc1F ZINC000009489537 555264596 /nfs/dbraw/zinc/26/45/96/555264596.db2.gz RUAYTROQZNAXAP-MRXNPFEDSA-N 1 2 457.459 -0.169 50 0 JBAALO O=C(NCCCn1cc[nH+]c1)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1cc(F)ccc1F ZINC000009489538 555264608 /nfs/dbraw/zinc/26/46/08/555264608.db2.gz RUAYTROQZNAXAP-INIZCTEOSA-N 1 2 457.459 -0.169 50 0 JBAALO COc1ccc(S(=O)(=O)N2CCO[C@@H]2CNC(=O)C(=O)NCCCn2cc[nH+]c2)cc1C ZINC000009489539 555264646 /nfs/dbraw/zinc/26/46/46/555264646.db2.gz XDJJXDWFAGMJKK-GOSISDBHSA-N 1 2 465.532 -0.130 50 0 JBAALO COc1ccc(S(=O)(=O)N2CCO[C@H]2CNC(=O)C(=O)NCCCn2cc[nH+]c2)cc1C ZINC000009489540 555264588 /nfs/dbraw/zinc/26/45/88/555264588.db2.gz XDJJXDWFAGMJKK-SFHVURJKSA-N 1 2 465.532 -0.130 50 0 JBAALO COc1ccc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCCCn2cc[nH+]c2)cc1 ZINC000009518929 555314882 /nfs/dbraw/zinc/31/48/82/555314882.db2.gz XPGRRDIDPPUTLV-GOSISDBHSA-N 1 2 465.532 -0.049 50 0 JBAALO COc1ccc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCCCn2cc[nH+]c2)cc1 ZINC000009518930 555314920 /nfs/dbraw/zinc/31/49/20/555314920.db2.gz XPGRRDIDPPUTLV-SFHVURJKSA-N 1 2 465.532 -0.049 50 0 JBAALO COc1ccc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCCCn2cc[nH+]c2)cc1OC ZINC000009518933 555315146 /nfs/dbraw/zinc/31/51/46/555315146.db2.gz VLQXXBOPBBUUNK-LJQANCHMSA-N 1 2 495.558 -0.040 50 0 JBAALO COc1ccc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCCCn2cc[nH+]c2)cc1OC ZINC000009518934 555315138 /nfs/dbraw/zinc/31/51/38/555315138.db2.gz VLQXXBOPBBUUNK-IBGZPJMESA-N 1 2 495.558 -0.040 50 0 JBAALO COc1cc(OC)cc(C(=O)OCC[NH+]2CCN(c3nc4c([nH]3)n(C)c(=O)n(C)c4=O)CC2)c1 ZINC000012652016 195076430 /nfs/dbraw/zinc/07/64/30/195076430.db2.gz IVEPOZSTEFHKJE-UHFFFAOYSA-N 1 2 472.502 -0.044 50 0 JBAALO CC(C)NC(=O)C[N@@H+](C)CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 ZINC000012811550 195144574 /nfs/dbraw/zinc/14/45/74/195144574.db2.gz CJKCJKIRHNELRE-UHFFFAOYSA-N 1 2 454.549 -0.253 50 0 JBAALO CC(C)NC(=O)C[N@H+](C)CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 ZINC000012811550 195144571 /nfs/dbraw/zinc/14/45/71/195144571.db2.gz CJKCJKIRHNELRE-UHFFFAOYSA-N 1 2 454.549 -0.253 50 0 JBAALO NC(=O)[C@@H]1CCC[N@H+]1CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 ZINC000012913407 556132452 /nfs/dbraw/zinc/13/24/52/556132452.db2.gz IUXZXNGKFPDAHG-INIZCTEOSA-N 1 2 452.533 -0.370 50 0 JBAALO NC(=O)[C@@H]1CCC[N@@H+]1CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 ZINC000012913407 556132449 /nfs/dbraw/zinc/13/24/49/556132449.db2.gz IUXZXNGKFPDAHG-INIZCTEOSA-N 1 2 452.533 -0.370 50 0 JBAALO NC(=O)[C@H]1CCC[N@H+]1CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 ZINC000012913413 556132412 /nfs/dbraw/zinc/13/24/12/556132412.db2.gz IUXZXNGKFPDAHG-MRXNPFEDSA-N 1 2 452.533 -0.370 50 0 JBAALO NC(=O)[C@H]1CCC[N@@H+]1CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 ZINC000012913413 556132410 /nfs/dbraw/zinc/13/24/10/556132410.db2.gz IUXZXNGKFPDAHG-MRXNPFEDSA-N 1 2 452.533 -0.370 50 0 JBAALO C[N@@H+](CC(=O)N1CCOCC1)CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 ZINC000012913417 556132397 /nfs/dbraw/zinc/13/23/97/556132397.db2.gz DTXMBYMBULEVLY-UHFFFAOYSA-N 1 2 496.586 -0.529 50 0 JBAALO C[N@H+](CC(=O)N1CCOCC1)CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 ZINC000012913417 556132394 /nfs/dbraw/zinc/13/23/94/556132394.db2.gz DTXMBYMBULEVLY-UHFFFAOYSA-N 1 2 496.586 -0.529 50 0 JBAALO CC[NH+]1CCN(S(=O)(=O)c2ccc3c(c2)c(=O)n(CC(=O)N2CCCC2)c(=O)n3C)CC1 ZINC000013357605 555384325 /nfs/dbraw/zinc/38/43/25/555384325.db2.gz AXWVZGSKLVFORE-UHFFFAOYSA-N 1 2 463.560 -0.351 50 0 JBAALO O=C([C@@H]1COc2cc(S(=O)(=O)NCCC[NH+]3CCOCC3)ccc2O1)N1CCOCC1 ZINC000015733731 555979074 /nfs/dbraw/zinc/97/90/74/555979074.db2.gz ZNNCEGUGGHJMHL-IBGZPJMESA-N 1 2 455.533 -0.314 50 0 JBAALO O=C([C@H]1COc2cc(S(=O)(=O)NCCC[NH+]3CCOCC3)ccc2O1)N1CCOCC1 ZINC000015733732 555979144 /nfs/dbraw/zinc/97/91/44/555979144.db2.gz ZNNCEGUGGHJMHL-LJQANCHMSA-N 1 2 455.533 -0.314 50 0 JBAALO O=C(Cn1cnc(S(=O)(=O)N2CCOCC2)c1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000015767534 555986175 /nfs/dbraw/zinc/98/61/75/555986175.db2.gz FUKREBRWZLRGIN-UHFFFAOYSA-N 1 2 477.543 -0.023 50 0 JBAALO CC(=O)N1c2ccc(S(=O)(=O)N3CCOCC3)cc2C[C@@H]1C(=O)NCC[NH+]1CCOCC1 ZINC000015775846 555994593 /nfs/dbraw/zinc/99/45/93/555994593.db2.gz AAFFBPHOWWJPCW-HXUWFJFHSA-N 1 2 466.560 -0.567 50 0 JBAALO CC(=O)N1c2ccc(S(=O)(=O)N3CCOCC3)cc2C[C@H]1C(=O)NCC[NH+]1CCOCC1 ZINC000015775848 555994538 /nfs/dbraw/zinc/99/45/38/555994538.db2.gz AAFFBPHOWWJPCW-FQEVSTJZSA-N 1 2 466.560 -0.567 50 0 JBAALO CCN(CC)S(=O)(=O)c1ccc2c(c1)N(CC(=O)NCC[NH+]1CCOCC1)C(=O)CO2 ZINC000015944114 556080118 /nfs/dbraw/zinc/08/01/18/556080118.db2.gz RCVUYMGYQAQDBK-UHFFFAOYSA-N 1 2 454.549 -0.109 50 0 JBAALO Cc1sc2ncn(CC(=O)NCC[NH+]3CCOCC3)c(=O)c2c1S(=O)(=O)N1CCOCC1 ZINC000020108750 555643820 /nfs/dbraw/zinc/64/38/20/555643820.db2.gz IPLMAXMTRCOKNJ-UHFFFAOYSA-N 1 2 485.588 -0.764 50 0 JBAALO CCOC(=O)N1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CC[NH+]2CCOCC2)CC1 ZINC000020533222 555804551 /nfs/dbraw/zinc/80/45/51/555804551.db2.gz CLJFQXVBVUBSAL-UHFFFAOYSA-N 1 2 463.539 -0.960 50 0 JBAALO Cn1c2c(c(=O)n(C)c1=O)[C@@H](CC(=O)N1CC[NH+](Cc3ccc4c(c3)OCO4)CC1)C(=O)N2 ZINC000020678082 195203003 /nfs/dbraw/zinc/20/30/03/195203003.db2.gz JUXGCSTWQOOPAL-CQSZACIVSA-N 1 2 455.471 -0.417 50 0 JBAALO O=C(CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21)NCC[NH+]1CCOCC1 ZINC000020683847 195204263 /nfs/dbraw/zinc/20/42/63/195204263.db2.gz AJYOOVCBKQVVTJ-UHFFFAOYSA-N 1 2 484.600 -0.405 50 0 JBAALO CCOC(=O)N1CCN(S(=O)(=O)N2CCC[C@@H](C(=O)NCC[NH+]3CCOCC3)C2)CC1 ZINC000020686896 195205215 /nfs/dbraw/zinc/20/52/15/195205215.db2.gz FIWKHMXLOMDQOP-QGZVFWFLSA-N 1 2 461.585 -0.834 50 0 JBAALO CCOC(=O)N1CCN(S(=O)(=O)N2CCC[C@H](C(=O)NCC[NH+]3CCOCC3)C2)CC1 ZINC000020686901 195205248 /nfs/dbraw/zinc/20/52/48/195205248.db2.gz FIWKHMXLOMDQOP-KRWDZBQOSA-N 1 2 461.585 -0.834 50 0 JBAALO COc1ccc(OC[C@@H](O)C[NH+]2CCN(S(=O)(=O)c3cc(C(N)=O)n(C)c3)CC2)cc1 ZINC000022023853 555863534 /nfs/dbraw/zinc/86/35/34/555863534.db2.gz RVLHSQRNYWIKBK-HNNXBMFYSA-N 1 2 452.533 -0.121 50 0 JBAALO COc1ccc(OC[C@H](O)C[NH+]2CCN(S(=O)(=O)c3cc(C(N)=O)n(C)c3)CC2)cc1 ZINC000022023854 555863523 /nfs/dbraw/zinc/86/35/23/555863523.db2.gz RVLHSQRNYWIKBK-OAHLLOKOSA-N 1 2 452.533 -0.121 50 0 JBAALO CC(=O)N1CC[NH+](CC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)CC1 ZINC000022057302 555867235 /nfs/dbraw/zinc/86/72/35/555867235.db2.gz ZIKMKGSZDVHSPI-UHFFFAOYSA-N 1 2 452.533 -0.545 50 0 JBAALO Cn1c2nc(CN3CCN(C(=O)c4ccco4)CC3)n(CC[NH+]3CCOCC3)c2c(=O)n(C)c1=O ZINC000022474816 527120029 /nfs/dbraw/zinc/12/00/29/527120029.db2.gz DRWGHUSFGABLOF-UHFFFAOYSA-N 1 2 485.545 -0.683 50 0 JBAALO Cc1c(C)n2c(nc3c2c(=O)n(CCN2CCOCC2)c(=O)n3C)n1CC[NH+]1CCOCC1 ZINC000022615631 525687474 /nfs/dbraw/zinc/68/74/74/525687474.db2.gz WWUCORILJMVSIZ-UHFFFAOYSA-N 1 2 459.551 -0.569 50 0 JBAALO Cn1cnc2c1c(=O)n(CCC[NH+]1CCN(S(=O)(=O)c3ccccc3F)CC1)c(=O)n2C ZINC000022892921 555964169 /nfs/dbraw/zinc/96/41/69/555964169.db2.gz ZCTRGLZZNMVKLA-UHFFFAOYSA-N 1 2 464.523 -0.031 50 0 JBAALO O=C(CN1CC[NH+](CC(=O)N2CCCC2)CC1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000022921872 555975893 /nfs/dbraw/zinc/97/58/93/555975893.db2.gz TVWGVFMDAKHIQS-UHFFFAOYSA-N 1 2 479.603 -0.114 50 0 JBAALO C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)CN2CC[NH+](CC(=O)N3CCOCC3)CC2)C1=O ZINC000022928755 555980080 /nfs/dbraw/zinc/98/00/80/555980080.db2.gz NFGZJZFSYXGABU-DEOSSOPVSA-N 1 2 486.573 -0.563 50 0 JBAALO C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)CN2CC[NH+](CC(=O)N3CCOCC3)CC2)C1=O ZINC000022928760 555980201 /nfs/dbraw/zinc/98/02/01/555980201.db2.gz NFGZJZFSYXGABU-XMMPIXPASA-N 1 2 486.573 -0.563 50 0 JBAALO CN(C(=O)CN1CC[NH+](CC(=O)N2CCCCC2)CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000022932244 555985260 /nfs/dbraw/zinc/98/52/60/555985260.db2.gz RCKIOLXQYGDNNE-UHFFFAOYSA-N 1 2 497.600 -0.240 50 0 JBAALO COc1ccc(OC[C@@H](O)Cn2c(NCC[NH+]3CCOCC3)nc3c2c(=O)[nH]c(=O)n3C)cc1 ZINC000023115125 556011816 /nfs/dbraw/zinc/01/18/16/556011816.db2.gz XUUGFJIZMTYJOZ-HNNXBMFYSA-N 1 2 474.518 -0.384 50 0 JBAALO COc1ccc(OC[C@H](O)Cn2c(NCC[NH+]3CCOCC3)nc3c2c(=O)[nH]c(=O)n3C)cc1 ZINC000023115127 556011963 /nfs/dbraw/zinc/01/19/63/556011963.db2.gz XUUGFJIZMTYJOZ-OAHLLOKOSA-N 1 2 474.518 -0.384 50 0 JBAALO Cn1c2nc(NCC[NH+]3CCOCC3)n(C[C@@H](O)COc3ccccc3)c2c(=O)n(C)c1=O ZINC000023115139 556011836 /nfs/dbraw/zinc/01/18/36/556011836.db2.gz UEGNBLVLNBAQMG-MRXNPFEDSA-N 1 2 458.519 -0.382 50 0 JBAALO Cn1c2nc(NCC[NH+]3CCOCC3)n(C[C@H](O)COc3ccccc3)c2c(=O)n(C)c1=O ZINC000023115141 556011953 /nfs/dbraw/zinc/01/19/53/556011953.db2.gz UEGNBLVLNBAQMG-INIZCTEOSA-N 1 2 458.519 -0.382 50 0 JBAALO COc1ccc(OC[C@@H](O)Cn2c(NCC[NH+]3CCOCC3)nc3c2c(=O)n(C)c(=O)n3C)cc1 ZINC000023115163 556011873 /nfs/dbraw/zinc/01/18/73/556011873.db2.gz FDVXSTUYDKDAMC-INIZCTEOSA-N 1 2 488.545 -0.374 50 0 JBAALO COc1ccc(OC[C@H](O)Cn2c(NCC[NH+]3CCOCC3)nc3c2c(=O)n(C)c(=O)n3C)cc1 ZINC000023115165 556011898 /nfs/dbraw/zinc/01/18/98/556011898.db2.gz FDVXSTUYDKDAMC-MRXNPFEDSA-N 1 2 488.545 -0.374 50 0 JBAALO CN(C)S(=O)(=O)c1ccc(NC(=O)CN2CC[NH+](CC(=O)N3CCOCC3)CC2)cc1 ZINC000023251601 521986562 /nfs/dbraw/zinc/98/65/62/521986562.db2.gz SVUWODOLYKBZQH-UHFFFAOYSA-N 1 2 453.565 -0.648 50 0 JBAALO O=C(C[NH+]1CCN(Cc2cccc(S(=O)(=O)N3CCOCC3)c2)CC1)N1CCOCC1 ZINC000023258077 556036688 /nfs/dbraw/zinc/03/66/88/556036688.db2.gz HNQBAPPFVUVGJK-UHFFFAOYSA-N 1 2 452.577 -0.316 50 0 JBAALO O=C(CN1CC[NH+](CC(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)CC1)NC1CC1 ZINC000023300380 556039354 /nfs/dbraw/zinc/03/93/54/556039354.db2.gz WVIWLDMKDBUOQX-UHFFFAOYSA-N 1 2 467.567 -0.445 50 0 JBAALO 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