smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CSc1ccc([C@@H](Nc2cccc[nH+]2)c2ccc3ccc(C)nc3c2O)cc1 ZINC000002470437 209366205 /nfs/dbraw/zinc/36/62/05/209366205.db2.gz DUXHQNXWPVCNNT-OAQYLSRUSA-N 1 2 387.508 5.567 50 10 GKCALO Oc1c([C@@H](Nc2cccc[nH+]2)c2ccc(Cl)cc2Cl)ccc2cccnc21 ZINC000002708532 209378015 /nfs/dbraw/zinc/37/80/15/209378015.db2.gz ZQNSVWDKNCLXET-FQEVSTJZSA-N 1 2 396.277 5.844 50 10 GKCALO Cc1ccc2ccc([C@@H](Nc3cccc[nH+]3)c3ccc(C(C)(C)C)cc3)c(O)c2n1 ZINC000002073868 212263475 /nfs/dbraw/zinc/26/34/75/212263475.db2.gz IPDZJNIZUSHWQI-QHCPKHFHSA-N 1 2 397.522 6.143 50 10 GKCALO COc1ccc(N2CCN(c3cc(-c4ccccc4)c4ccccc4[nH+]3)CC2)cc1 ZINC000006823302 204212571 /nfs/dbraw/zinc/21/25/71/204212571.db2.gz LOTARIKHMWDITD-UHFFFAOYSA-N 1 2 395.506 5.237 50 10 GKCALO COc1ccc2c(c1)S[C@@H](c1ccccc1F)CCN2Cc1[nH]cc(C)[nH+]1 ZINC000012151472 204376764 /nfs/dbraw/zinc/37/67/64/204376764.db2.gz RMFVDKXMPSTABY-LJQANCHMSA-N 1 2 383.492 5.110 50 10 GKCALO COc1ccc2c(c1)S[C@@H](c1ccccc1F)CCN2Cc1c[nH+]c(C)[nH]1 ZINC000012246499 204386700 /nfs/dbraw/zinc/38/67/00/204386700.db2.gz PRRQYLOIEKNIGA-HXUWFJFHSA-N 1 2 383.492 5.110 50 10 GKCALO COc1ccc2c(c1)S[C@@H](c1ccccc1F)CCN2Cc1c[nH]c(C)[nH+]1 ZINC000012246499 204386703 /nfs/dbraw/zinc/38/67/03/204386703.db2.gz PRRQYLOIEKNIGA-HXUWFJFHSA-N 1 2 383.492 5.110 50 10 GKCALO Cc1c2ccc(O)c(C[NH+]3CCC(C)CC3)c2oc(=O)c1-c1ccc(Cl)cc1 ZINC000004340393 206293757 /nfs/dbraw/zinc/29/37/57/206293757.db2.gz FUJBVXBDHCBMDN-UHFFFAOYSA-N 1 2 397.902 5.359 50 10 GKCALO CCc1ccc([C@H](Nc2cccc[nH+]2)c2cc(Cl)c3cccnc3c2O)cc1 ZINC000002868280 570313165 /nfs/dbraw/zinc/31/31/65/570313165.db2.gz AYLNNOFJYOLIGI-NRFANRHFSA-N 1 2 389.886 5.753 50 10 GKCALO Cc1ccc2ccc([C@H](Nc3cccc[nH+]3)c3c(F)cccc3Cl)c(O)c2n1 ZINC000004151018 570360254 /nfs/dbraw/zinc/36/02/54/570360254.db2.gz PRABZMUPZPFTLS-NRFANRHFSA-N 1 2 393.849 5.638 50 10 GKCALO COc1ccc(Nc2c(-c3ccco3)[nH+]c3ccc(Br)cn32)cc1 ZINC000004597425 570628384 /nfs/dbraw/zinc/62/83/84/570628384.db2.gz TZSVCEYWNCILLD-UHFFFAOYSA-N 1 2 384.233 5.109 50 10 GKCALO Cc1c2ccc(O)c(C[N@H+]3CCC[C@H](C)C3)c2oc(=O)c1-c1ccc(Cl)cc1 ZINC000004340370 570678109 /nfs/dbraw/zinc/67/81/09/570678109.db2.gz UDHQUGUVSWOGGT-AWEZNQCLSA-N 1 2 397.902 5.359 50 10 GKCALO Cc1c2ccc(O)c(C[N@@H+]3CCC[C@H](C)C3)c2oc(=O)c1-c1ccc(Cl)cc1 ZINC000004340370 570678111 /nfs/dbraw/zinc/67/81/11/570678111.db2.gz UDHQUGUVSWOGGT-AWEZNQCLSA-N 1 2 397.902 5.359 50 10 GKCALO CSc1ccc([C@H](Nc2cccc[nH+]2)c2ccc3ccc(C)nc3c2O)cc1 ZINC000002470442 203947243 /nfs/dbraw/zinc/94/72/43/203947243.db2.gz DUXHQNXWPVCNNT-NRFANRHFSA-N 1 2 387.508 5.567 50 10 GKCALO COc1ccc2c(c1)S[C@H](c1ccccc1F)CCN2Cc1c[nH+]c(C)[nH]1 ZINC000012246498 204386883 /nfs/dbraw/zinc/38/68/83/204386883.db2.gz PRRQYLOIEKNIGA-FQEVSTJZSA-N 1 2 383.492 5.110 50 10 GKCALO COc1ccc2c(c1)S[C@H](c1ccccc1F)CCN2Cc1c[nH]c(C)[nH+]1 ZINC000012246498 204386887 /nfs/dbraw/zinc/38/68/87/204386887.db2.gz PRRQYLOIEKNIGA-FQEVSTJZSA-N 1 2 383.492 5.110 50 10 GKCALO CC[C@@H]1CCCC[N@@H+]1Cc1c(C)cc2oc(=O)cc(-c3ccccc3)c2c1O ZINC000019789566 570219131 /nfs/dbraw/zinc/21/91/31/570219131.db2.gz DRWYHIUILSIYHE-GOSISDBHSA-N 1 2 377.484 5.239 50 10 GKCALO CC[C@@H]1CCCC[N@H+]1Cc1c(C)cc2oc(=O)cc(-c3ccccc3)c2c1O ZINC000019789566 570219132 /nfs/dbraw/zinc/21/91/32/570219132.db2.gz DRWYHIUILSIYHE-GOSISDBHSA-N 1 2 377.484 5.239 50 10 GKCALO COc1ccc([C@H](Nc2cccc[nH+]2)c2ccc3ccc(C)nc3c2O)cc1C ZINC000001159970 570251799 /nfs/dbraw/zinc/25/17/99/570251799.db2.gz JESKFHBAGSEHPY-QFIPXVFZSA-N 1 2 385.467 5.162 50 10 aggregator GKCALO Cc1ccc2ccc([C@@H](Nc3cccc[nH+]3)c3ccc(Cl)cc3)c(O)c2n1 ZINC000001168961 570253048 /nfs/dbraw/zinc/25/30/48/570253048.db2.gz PCBHRAHEKOFWDT-FQEVSTJZSA-N 1 2 375.859 5.499 50 10 GKCALO Oc1c([C@H](Nc2cccc[nH+]2)c2cccc(Cl)c2Cl)ccc2cccnc21 ZINC000002742971 570297536 /nfs/dbraw/zinc/29/75/36/570297536.db2.gz FMUBUUSODRAEMS-HXUWFJFHSA-N 1 2 396.277 5.844 50 10 GKCALO Oc1c([C@@H](Nc2cccc[nH+]2)c2cccc(Cl)c2)cc(Cl)c2cccnc12 ZINC000002862563 570311725 /nfs/dbraw/zinc/31/17/25/570311725.db2.gz QEMVHDDDWVNQAB-IBGZPJMESA-N 1 2 396.277 5.844 50 10 GKCALO Cc1ccc(/C=C/C(=O)Nc2ccc3[nH+]c(N4CCC(C)CC4)cc(C)c3c2)cc1 ZINC000004757621 570404071 /nfs/dbraw/zinc/40/40/71/570404071.db2.gz YMVOBHZLEAIINV-DHZHZOJOSA-N 1 2 399.538 5.740 50 10 GKCALO CCCc1cc2c(-c3ccccc3)cc(=O)oc2c(C[NH+]2CCCCC2)c1O ZINC000005067114 570410257 /nfs/dbraw/zinc/41/02/57/570410257.db2.gz RXPWYUPSFDCLOC-UHFFFAOYSA-N 1 2 377.484 5.104 50 10 GKCALO Oc1c2ncccc2ccc1[C@@H](Nc1cccc[nH+]1)c1ccc(OC(F)F)cc1 ZINC000005092505 570415448 /nfs/dbraw/zinc/41/54/48/570415448.db2.gz OYBWARTUSWJDHO-IBGZPJMESA-N 1 2 393.393 5.138 50 10 GKCALO Oc1c2ncccc2ccc1[C@H](Nc1cccc[nH+]1)c1ccc(OC(F)F)cc1 ZINC000005092508 570415494 /nfs/dbraw/zinc/41/54/94/570415494.db2.gz OYBWARTUSWJDHO-LJQANCHMSA-N 1 2 393.393 5.138 50 10 GKCALO Oc1c([C@H](Nc2cccc[nH+]2)c2c(F)cccc2Cl)ccc2cccnc12 ZINC000005590460 570447693 /nfs/dbraw/zinc/44/76/93/570447693.db2.gz YROVRAVZEVZWSW-FQEVSTJZSA-N 1 2 379.822 5.329 50 10 GKCALO COc1ccc(/N=N/c2c(C)n(C)c3ccc(O)c(C[NH+]4CCCCC4)c32)cc1 ZINC000004333585 570575505 /nfs/dbraw/zinc/57/55/05/570575505.db2.gz WCNXEQKGBLYORS-OCOZRVBESA-N 1 2 392.503 5.602 50 10 GKCALO COc1ccc2c(c1)S[C@H](c1cccc(F)c1)CCN2Cc1[nH]cc(C)[nH+]1 ZINC000011911755 570592258 /nfs/dbraw/zinc/59/22/58/570592258.db2.gz JGYWJSVVBITZOW-IBGZPJMESA-N 1 2 383.492 5.110 50 10 GKCALO CC(C)c1ccc(Nc2c(-c3ccco3)[nH+]c3ccc(Br)cn32)cc1 ZINC000004735131 570948970 /nfs/dbraw/zinc/94/89/70/570948970.db2.gz DWVFXEKOVMDXRD-UHFFFAOYSA-N 1 2 396.288 6.224 50 10 GKCALO Fc1c(F)c(F)c(NNc2c3ccccc3[nH+]c3ccccc32)c(F)c1F ZINC000004794770 570993369 /nfs/dbraw/zinc/99/33/69/570993369.db2.gz AYPOTURYSVHEIC-UHFFFAOYSA-N 1 2 375.300 5.523 50 10 GKCALO CCCC[NH+](CCCC)Cc1c(O)ccc2c(-c3ccccc3)cc(=O)oc21 ZINC000001782039 206391758 /nfs/dbraw/zinc/39/17/58/206391758.db2.gz HWBZILMAYVKYDH-UHFFFAOYSA-N 1 2 379.500 5.568 50 10 GKCALO CC(C)c1ccc2c(c1)[C@H]([NH+]1CCN(C)CC1)Cc1cc(Cl)ccc1S2 ZINC000019801750 570220752 /nfs/dbraw/zinc/22/07/52/570220752.db2.gz RSDRRIUOEDMMLC-HXUWFJFHSA-N 1 2 386.992 5.459 50 10 GKCALO CCOc1ccc([C@H](Nc2cccc[nH+]2)c2ccc3ccc(C)nc3c2O)cc1C ZINC000002470406 570287839 /nfs/dbraw/zinc/28/78/39/570287839.db2.gz CYNZBLNMIJNBSF-QHCPKHFHSA-N 1 2 399.494 5.552 50 10 in-vitro GKCALO Oc1c([C@H](Nc2cccc[nH+]2)c2ccc(Cl)cc2Cl)ccc2cccnc21 ZINC000002708538 570295703 /nfs/dbraw/zinc/29/57/03/570295703.db2.gz ZQNSVWDKNCLXET-HXUWFJFHSA-N 1 2 396.277 5.844 50 10 GKCALO CC(C)(C)c1ccc([C@@H](Nc2cccc[nH+]2)c2ccc3cccnc3c2O)cc1 ZINC000002745422 570297808 /nfs/dbraw/zinc/29/78/08/570297808.db2.gz RWFNQAOHQVYJRV-JOCHJYFZSA-N 1 2 383.495 5.834 50 10 GKCALO Cc1ccc2ccc([C@H](Nc3cccc[nH+]3)c3ccc(C(C)C)cc3)c(O)c2n1 ZINC000003003781 570325772 /nfs/dbraw/zinc/32/57/72/570325772.db2.gz QDVOKVIYOIYLAM-HSZRJFAPSA-N 1 2 383.495 5.969 50 10 GKCALO Oc1c([C@H](Nc2cccc[nH+]2)c2cccc(F)c2)cc(Cl)c2cccnc12 ZINC000005049429 570426198 /nfs/dbraw/zinc/42/61/98/570426198.db2.gz NXUVJIYFYUHBAC-LJQANCHMSA-N 1 2 379.822 5.329 50 10 GKCALO Cc1cccn2c(Nc3ccccc3C)c(-c3ccc(Br)o3)[nH+]c12 ZINC000004733728 570948049 /nfs/dbraw/zinc/94/80/49/570948049.db2.gz CJFVQNOLQFBWSF-UHFFFAOYSA-N 1 2 382.261 5.717 50 10 GKCALO Cc1ccn2c(c1)[nH+]c(-c1ccc(Br)o1)c2Nc1ccccc1C ZINC000004733755 570948080 /nfs/dbraw/zinc/94/80/80/570948080.db2.gz FQAPUMKICKPOGF-UHFFFAOYSA-N 1 2 382.261 5.717 50 10 GKCALO Cc1ccc(-c2[nH+]c3ccc(Br)cn3c2Nc2ccccc2C)o1 ZINC000004733886 570948401 /nfs/dbraw/zinc/94/84/01/570948401.db2.gz GYGGNKMRYBOKFH-UHFFFAOYSA-N 1 2 382.261 5.717 50 10 GKCALO CC(C)Oc1ccc([C@@H](Nc2cccc[nH+]2)c2ccc3cccnc3c2O)cc1 ZINC000002470463 209367179 /nfs/dbraw/zinc/36/71/79/209367179.db2.gz LIQUBTUWBFWXRU-JOCHJYFZSA-N 1 2 385.467 5.324 50 10 GKCALO Cc1ccc2ccc([C@@H](Nc3cccc[nH+]3)c3ccccc3Cl)c(O)c2n1 ZINC000001159790 209309033 /nfs/dbraw/zinc/30/90/33/209309033.db2.gz PEXQTMGRJKPKCN-NRFANRHFSA-N 1 2 375.859 5.499 50 10 GKCALO Cc1ccc(/C=C/C(=O)Nc2ccc3[nH+]c(N4CCCCC4)cc(C)c3c2)cc1 ZINC000003648736 204016343 /nfs/dbraw/zinc/01/63/43/204016343.db2.gz TWUGASPJSKAQES-JLHYYAGUSA-N 1 2 385.511 5.494 50 10 GKCALO COc1ccc2c(c1)S[C@@H](c1cccc(F)c1)CCN2Cc1[nH]cc(C)[nH+]1 ZINC000011911756 206841379 /nfs/dbraw/zinc/84/13/79/206841379.db2.gz JGYWJSVVBITZOW-LJQANCHMSA-N 1 2 383.492 5.110 50 10 GKCALO COc1ccc2c(c1)S[C@H](c1cccc(F)c1)CCN2Cc1[nH]c[nH+]c1C ZINC000299783637 209089512 /nfs/dbraw/zinc/08/95/12/209089512.db2.gz WSUHHDRRGGKKEU-FQEVSTJZSA-N 1 2 383.492 5.110 50 10 GKCALO CCOc1ccc([C@@H](Nc2cccc[nH+]2)c2ccc3ccc(C)nc3c2O)cc1C ZINC000002470410 570287852 /nfs/dbraw/zinc/28/78/52/570287852.db2.gz CYNZBLNMIJNBSF-HSZRJFAPSA-N 1 2 399.494 5.552 50 10 in-vitro GKCALO Oc1c([C@@H](Nc2cccc[nH+]2)c2ccc(Cl)c(Cl)c2)ccc2cccnc21 ZINC000002838988 570306688 /nfs/dbraw/zinc/30/66/88/570306688.db2.gz DYTPMUBPFQYPBO-IBGZPJMESA-N 1 2 396.277 5.844 50 10 GKCALO Oc1c([C@H](Nc2cccc[nH+]2)c2cccc(Cl)c2)cc(Cl)c2cccnc12 ZINC000002862564 570311668 /nfs/dbraw/zinc/31/16/68/570311668.db2.gz QEMVHDDDWVNQAB-LJQANCHMSA-N 1 2 396.277 5.844 50 10 GKCALO CCCc1cc2c(-c3ccccc3)cc(=O)oc2c(C[NH+]2CCC(C)CC2)c1O ZINC000005066937 570428044 /nfs/dbraw/zinc/42/80/44/570428044.db2.gz AQOBUURKJVJVLB-UHFFFAOYSA-N 1 2 391.511 5.350 50 10 GKCALO Cc1cccc(C)c1Nc1c(-c2ccco2)[nH+]c2ccc(Br)cn21 ZINC000004733871 570948367 /nfs/dbraw/zinc/94/83/67/570948367.db2.gz ZDRMWOTURJBSPE-UHFFFAOYSA-N 1 2 382.261 5.717 50 10 GKCALO Cc1ccc2[nH+]c(-c3ccc(Br)o3)c(Nc3ccccc3C)n2c1 ZINC000004733773 570948412 /nfs/dbraw/zinc/94/84/12/570948412.db2.gz KLDFAGCPRIRMGT-UHFFFAOYSA-N 1 2 382.261 5.717 50 10 GKCALO Cc1ccc(-c2[nH+]c3ccc(Br)cn3c2Nc2ccc(C)cc2)o1 ZINC000004733928 570948662 /nfs/dbraw/zinc/94/86/62/570948662.db2.gz JGKKHEXTCPOMHL-UHFFFAOYSA-N 1 2 382.261 5.717 50 10 GKCALO CN(C)c1ccc(/C=C/C2N(Cc3ccccc3)CC[N@@H+]2Cc2ccccc2)cc1 ZINC000019320293 570974632 /nfs/dbraw/zinc/97/46/32/570974632.db2.gz ZSVFMQQNWUJAFS-OBGWFSINSA-N 1 2 397.566 5.110 50 10 GKCALO CN(C)c1ccc(/C=C/C2N(Cc3ccccc3)CC[N@H+]2Cc2ccccc2)cc1 ZINC000019320293 570974636 /nfs/dbraw/zinc/97/46/36/570974636.db2.gz ZSVFMQQNWUJAFS-OBGWFSINSA-N 1 2 397.566 5.110 50 10 GKCALO Oc1c([C@H](Nc2cccc[nH+]2)c2ccc(Cl)c(Cl)c2)ccc2cccnc21 ZINC000002838989 209389337 /nfs/dbraw/zinc/38/93/37/209389337.db2.gz DYTPMUBPFQYPBO-LJQANCHMSA-N 1 2 396.277 5.844 50 10 GKCALO Brc1ccc(CNc2ccc3c(c2)[nH+]cn3-c2ccccc2)cc1 ZINC000001170492 209309597 /nfs/dbraw/zinc/30/95/97/209309597.db2.gz TZXWYZSHJMKNPN-UHFFFAOYSA-N 1 2 378.273 5.400 50 10 GKCALO CCOc1cccc([C@H](Nc2cccc[nH+]2)c2ccc3ccc(C)nc3c2O)c1 ZINC000018190452 207093781 /nfs/dbraw/zinc/09/37/81/207093781.db2.gz XKIAXDVGTLQPMF-QFIPXVFZSA-N 1 2 385.467 5.244 50 10 GKCALO CCc1ccc([C@@H](Nc2cccc[nH+]2)c2cc(Cl)c3cccnc3c2O)cc1 ZINC000002868281 570313291 /nfs/dbraw/zinc/31/32/91/570313291.db2.gz AYLNNOFJYOLIGI-OAQYLSRUSA-N 1 2 389.886 5.753 50 10 GKCALO CC[C@H]1CCCC[N@@H+]1Cc1c(O)ccc2c(C)c(Cc3ccccc3)c(=O)oc21 ZINC000005046801 570405780 /nfs/dbraw/zinc/40/57/80/570405780.db2.gz UFUQPSHAQYBXMR-IBGZPJMESA-N 1 2 391.511 5.162 50 10 GKCALO CC[C@H]1CCCC[N@H+]1Cc1c(O)ccc2c(C)c(Cc3ccccc3)c(=O)oc21 ZINC000005046801 570405782 /nfs/dbraw/zinc/40/57/82/570405782.db2.gz UFUQPSHAQYBXMR-IBGZPJMESA-N 1 2 391.511 5.162 50 10 GKCALO COC(=O)c1ccccc1Nc1c(-c2ccc(C)o2)[nH+]c2ccc(Cl)cn21 ZINC000035616098 570556328 /nfs/dbraw/zinc/55/63/28/570556328.db2.gz NYOFKXXZTQQZKZ-UHFFFAOYSA-N 1 2 381.819 5.086 50 10 GKCALO CCN(CC)c1ccc(C2N(Cc3ccccc3)CC[N@@H+]2Cc2ccccc2)cc1 ZINC000019228630 570924244 /nfs/dbraw/zinc/92/42/44/570924244.db2.gz VRIMPIZNKJYYKY-UHFFFAOYSA-N 1 2 399.582 5.549 50 10 GKCALO CCN(CC)c1ccc(C2N(Cc3ccccc3)CC[N@H+]2Cc2ccccc2)cc1 ZINC000019228630 570924248 /nfs/dbraw/zinc/92/42/48/570924248.db2.gz VRIMPIZNKJYYKY-UHFFFAOYSA-N 1 2 399.582 5.549 50 10 GKCALO COc1ccc(Nc2c(-c3ccc(C)o3)[nH+]c3ccc(Br)cn32)cc1 ZINC000004733930 570948695 /nfs/dbraw/zinc/94/86/95/570948695.db2.gz HVFLQUATQOLAKB-UHFFFAOYSA-N 1 2 398.260 5.417 50 10 GKCALO CC(C)C[NH+](Cc1c(O)ccc2c(-c3ccccc3)cc(=O)oc21)CC(C)C ZINC000000934311 212196605 /nfs/dbraw/zinc/19/66/05/212196605.db2.gz NBWDJIAAGSPKRS-UHFFFAOYSA-N 1 2 379.500 5.280 50 10 biogenic GKCALO Cc1ccc2ccc([C@@H](Nc3cccc[nH+]3)c3c(F)cccc3Cl)c(O)c2n1 ZINC000004151019 204028675 /nfs/dbraw/zinc/02/86/75/204028675.db2.gz PRABZMUPZPFTLS-OAQYLSRUSA-N 1 2 393.849 5.638 50 10 GKCALO CC[C@@H]1CCCC[N@@H+]1Cc1c(O)ccc2c(C)c(Cc3ccccc3)c(=O)oc21 ZINC000005046800 204107763 /nfs/dbraw/zinc/10/77/63/204107763.db2.gz UFUQPSHAQYBXMR-LJQANCHMSA-N 1 2 391.511 5.162 50 10 GKCALO CC[C@@H]1CCCC[N@H+]1Cc1c(O)ccc2c(C)c(Cc3ccccc3)c(=O)oc21 ZINC000005046800 204107766 /nfs/dbraw/zinc/10/77/66/204107766.db2.gz UFUQPSHAQYBXMR-LJQANCHMSA-N 1 2 391.511 5.162 50 10 GKCALO CCOc1cccc([C@@H](Nc2cccc[nH+]2)c2ccc3ccc(C)nc3c2O)c1 ZINC000018190449 221389133 /nfs/dbraw/zinc/38/91/33/221389133.db2.gz XKIAXDVGTLQPMF-JOCHJYFZSA-N 1 2 385.467 5.244 50 10 GKCALO CCN(CC)c1cc(C)c2cc(NC(=O)/C=C/c3ccccc3Cl)ccc2[nH+]1 ZINC000004757328 520876413 /nfs/dbraw/zinc/87/64/13/520876413.db2.gz SLEIYYZBIUNMAV-JLHYYAGUSA-N 1 2 393.918 5.695 50 10 GKCALO CC[N@H+](Cc1c(O)ccc2c(-c3ccccc3)cc(=O)oc21)C1CCCCC1 ZINC000001782051 570268407 /nfs/dbraw/zinc/26/84/07/570268407.db2.gz QKFSABWPXDOIEX-UHFFFAOYSA-N 1 2 377.484 5.320 50 10 biogenic GKCALO CC[N@@H+](Cc1c(O)ccc2c(-c3ccccc3)cc(=O)oc21)C1CCCCC1 ZINC000001782051 570268412 /nfs/dbraw/zinc/26/84/12/570268412.db2.gz QKFSABWPXDOIEX-UHFFFAOYSA-N 1 2 377.484 5.320 50 10 biogenic GKCALO Oc1c([C@@H](Nc2cccc[nH+]2)c2cccc(Cl)c2Cl)ccc2cccnc21 ZINC000002742970 570297598 /nfs/dbraw/zinc/29/75/98/570297598.db2.gz FMUBUUSODRAEMS-FQEVSTJZSA-N 1 2 396.277 5.844 50 10 GKCALO CC(C)(C)c1ccc([C@H](Nc2cccc[nH+]2)c2ccc3cccnc3c2O)cc1 ZINC000002745421 570297835 /nfs/dbraw/zinc/29/78/35/570297835.db2.gz RWFNQAOHQVYJRV-QFIPXVFZSA-N 1 2 383.495 5.834 50 10 GKCALO Cc1ccc(C)c([C@H](Nc2cccc[nH+]2)c2cc(Cl)c3cccnc3c2O)c1 ZINC000002868405 570313274 /nfs/dbraw/zinc/31/32/74/570313274.db2.gz JWBUCSUIVCHQRM-NRFANRHFSA-N 1 2 389.886 5.807 50 10 GKCALO Oc1c([C@@H](Nc2cccc[nH+]2)c2c(Cl)cccc2Cl)ccc2cccnc21 ZINC000002977880 570321667 /nfs/dbraw/zinc/32/16/67/570321667.db2.gz WOPDKGYYANFDPZ-HXUWFJFHSA-N 1 2 396.277 5.844 50 10 GKCALO Cc1ccc2ccc([C@@H](Nc3cccc[nH+]3)c3ccc(C(C)C)cc3)c(O)c2n1 ZINC000003003782 570325851 /nfs/dbraw/zinc/32/58/51/570325851.db2.gz QDVOKVIYOIYLAM-QHCPKHFHSA-N 1 2 383.495 5.969 50 10 GKCALO CCCCCCn1c2ccccc2[nH+]c1NCc1cc(Cl)cc(Cl)c1O ZINC000001798410 570425361 /nfs/dbraw/zinc/42/53/61/570425361.db2.gz ZXNVFMKNIXRBTK-UHFFFAOYSA-N 1 2 392.330 6.241 50 10 GKCALO Oc1c([C@@H](Nc2cccc[nH+]2)c2cccc(F)c2)cc(Cl)c2cccnc12 ZINC000005049427 570426085 /nfs/dbraw/zinc/42/60/85/570426085.db2.gz NXUVJIYFYUHBAC-IBGZPJMESA-N 1 2 379.822 5.329 50 10 GKCALO Oc1c([C@@H](Nc2cccc[nH+]2)c2c(F)cccc2Cl)ccc2cccnc12 ZINC000005590468 570447958 /nfs/dbraw/zinc/44/79/58/570447958.db2.gz YROVRAVZEVZWSW-HXUWFJFHSA-N 1 2 379.822 5.329 50 10 GKCALO Cc1ccc(-c2[nH+]c3ccc(Cl)cn3c2Nc2ccc3c(c2)OCCO3)o1 ZINC000004597422 570628616 /nfs/dbraw/zinc/62/86/16/570628616.db2.gz ADSMKFHJRNKMCR-UHFFFAOYSA-N 1 2 381.819 5.071 50 10 GKCALO CCc1cc2c3ccccc3c(=O)oc2c(C[NH+](CC(C)C)CC(C)C)c1O ZINC000000943870 570732156 /nfs/dbraw/zinc/73/21/56/570732156.db2.gz GPMXEGKHTPGWQS-UHFFFAOYSA-N 1 2 381.516 5.328 50 10 GKCALO S=C(c1ccc(-c2ccccc2Cl)o1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000023115455 570908707 /nfs/dbraw/zinc/90/87/07/570908707.db2.gz FJSVCYYQSUFFMV-UHFFFAOYSA-N 1 2 396.943 5.093 50 10 GKCALO Cc1ccc(Nc2c(-c3ccc(Br)o3)[nH+]c3cc(C)cc(C)n32)cc1 ZINC000004794028 570993487 /nfs/dbraw/zinc/99/34/87/570993487.db2.gz AOOFXPGIFSFINC-UHFFFAOYSA-N 1 2 396.288 6.026 50 10 GKCALO CCCCCn1c2ccccc2[nH+]c1NCc1cc(Br)ccc1O ZINC000001813728 212257634 /nfs/dbraw/zinc/25/76/34/212257634.db2.gz RWTUILROGKDFQL-UHFFFAOYSA-N 1 2 388.309 5.307 50 10 GKCALO Cc1ccc(Nc2c(-c3ccc(Br)o3)[nH+]c3ccc(C)cn32)cc1 ZINC000004735071 204070802 /nfs/dbraw/zinc/07/08/02/204070802.db2.gz ZNJMDVDLHGLPGZ-UHFFFAOYSA-N 1 2 382.261 5.717 50 10 GKCALO CCN(CC)c1cc(C)c2cc(NC(=O)/C=C/c3ccc(OC)cc3)ccc2[nH+]1 ZINC000004757354 204073983 /nfs/dbraw/zinc/07/39/83/204073983.db2.gz XTUMXUFSSCLCCM-NTEUORMPSA-N 1 2 389.499 5.050 50 10 GKCALO Oc1ccc2ccccc2c1C1N(Cc2ccccc2)CC[N@@H+]1Cc1ccccc1 ZINC000019300090 207114552 /nfs/dbraw/zinc/11/45/52/207114552.db2.gz ZIUFOEDEFZZIGM-UHFFFAOYSA-N 1 2 394.518 5.562 50 10 GKCALO Oc1ccc2ccccc2c1C1N(Cc2ccccc2)CC[N@H+]1Cc1ccccc1 ZINC000019300090 207114556 /nfs/dbraw/zinc/11/45/56/207114556.db2.gz ZIUFOEDEFZZIGM-UHFFFAOYSA-N 1 2 394.518 5.562 50 10 GKCALO CC[C@H]1CCCC[N@@H+]1Cc1c(C)cc2oc(=O)cc(-c3ccccc3)c2c1O ZINC000019789568 570218872 /nfs/dbraw/zinc/21/88/72/570218872.db2.gz DRWYHIUILSIYHE-SFHVURJKSA-N 1 2 377.484 5.239 50 10 GKCALO CC[C@H]1CCCC[N@H+]1Cc1c(C)cc2oc(=O)cc(-c3ccccc3)c2c1O ZINC000019789568 570218875 /nfs/dbraw/zinc/21/88/75/570218875.db2.gz DRWYHIUILSIYHE-SFHVURJKSA-N 1 2 377.484 5.239 50 10 GKCALO CC(C)c1ccc2c(c1)[C@@H]([NH+]1CCN(C)CC1)Cc1cc(Cl)ccc1S2 ZINC000019801752 570220766 /nfs/dbraw/zinc/22/07/66/570220766.db2.gz RSDRRIUOEDMMLC-FQEVSTJZSA-N 1 2 386.992 5.459 50 10 GKCALO COc1ccc([C@@H](Nc2cccc[nH+]2)c2ccc3ccc(C)nc3c2O)cc1C ZINC000001159969 570251454 /nfs/dbraw/zinc/25/14/54/570251454.db2.gz JESKFHBAGSEHPY-JOCHJYFZSA-N 1 2 385.467 5.162 50 10 aggregator GKCALO Cc1ccc(C)c([C@@H](Nc2cccc[nH+]2)c2cc(Cl)c3cccnc3c2O)c1 ZINC000002868406 570313301 /nfs/dbraw/zinc/31/33/01/570313301.db2.gz JWBUCSUIVCHQRM-OAQYLSRUSA-N 1 2 389.886 5.807 50 10 GKCALO COc1ccc2c(c1)c(NCc1ccccc1Cl)c1ccc(Cl)cc1[n+]2O ZINC000071767024 570652390 /nfs/dbraw/zinc/65/23/90/570652390.db2.gz QXQGEPOPSODBKP-UHFFFAOYSA-N 1 2 399.277 5.554 50 10 GKCALO Oc1c(C[NH+]2CCN(c3ccccc3Cl)CC2)cc(Cl)c2ccccc12 ZINC000013098110 570746509 /nfs/dbraw/zinc/74/65/09/570746509.db2.gz IJZGTKQBLPZEIG-UHFFFAOYSA-N 1 2 387.310 5.174 50 10 GKCALO CCc1c(C)c2ccc(O)c(C[N@H+](Cc3cccs3)C3CCCC3)c2oc1=O ZINC000015834016 210172945 /nfs/dbraw/zinc/17/29/45/210172945.db2.gz OHCLGLVHJRQHLF-UHFFFAOYSA-N 1 2 397.540 5.376 50 10 GKCALO CCc1c(C)c2ccc(O)c(C[N@@H+](Cc3cccs3)C3CCCC3)c2oc1=O ZINC000015834016 210172948 /nfs/dbraw/zinc/17/29/48/210172948.db2.gz OHCLGLVHJRQHLF-UHFFFAOYSA-N 1 2 397.540 5.376 50 10 GKCALO CCCOc1ccc([C@H](Nc2cccc[nH+]2)c2ccc3cccnc3c2O)cc1 ZINC000002470397 209366506 /nfs/dbraw/zinc/36/65/06/209366506.db2.gz IBYCAQPUJIALTP-QFIPXVFZSA-N 1 2 385.467 5.326 50 10 GKCALO Cc1ccc2ccc([C@H](Nc3cccc[nH+]3)c3ccc(C(C)(C)C)cc3)c(O)c2n1 ZINC000002073867 209345254 /nfs/dbraw/zinc/34/52/54/209345254.db2.gz IPDZJNIZUSHWQI-HSZRJFAPSA-N 1 2 397.522 6.143 50 10 GKCALO CCCCCn1c2ccccc2[nH+]c1NCc1cc(Cl)cc(Cl)c1O ZINC000001757701 209338823 /nfs/dbraw/zinc/33/88/23/209338823.db2.gz GYWRQLJSOGRDGJ-UHFFFAOYSA-N 1 2 378.303 5.851 50 10 GKCALO Cc1c2ccc(O)c(C[N@H+]3CCC[C@@H](C)C3)c2oc(=O)c1-c1ccc(Cl)cc1 ZINC000004340375 209231864 /nfs/dbraw/zinc/23/18/64/209231864.db2.gz UDHQUGUVSWOGGT-CQSZACIVSA-N 1 2 397.902 5.359 50 10 GKCALO Cc1c2ccc(O)c(C[N@@H+]3CCC[C@@H](C)C3)c2oc(=O)c1-c1ccc(Cl)cc1 ZINC000004340375 209231867 /nfs/dbraw/zinc/23/18/67/209231867.db2.gz UDHQUGUVSWOGGT-CQSZACIVSA-N 1 2 397.902 5.359 50 10 GKCALO Cc1ccc2ccc([C@H](Nc3cccc[nH+]3)c3ccc(Cl)cc3)c(O)c2n1 ZINC000001168960 206363176 /nfs/dbraw/zinc/36/31/76/206363176.db2.gz PCBHRAHEKOFWDT-HXUWFJFHSA-N 1 2 375.859 5.499 50 10 GKCALO Cc1ccc2ccc([C@H](Nc3cccc[nH+]3)c3ccccc3Cl)c(O)c2n1 ZINC000001159789 570251352 /nfs/dbraw/zinc/25/13/52/570251352.db2.gz PEXQTMGRJKPKCN-OAQYLSRUSA-N 1 2 375.859 5.499 50 10 GKCALO Oc1c([C@H](Nc2cccc[nH+]2)c2c(Cl)cccc2Cl)ccc2cccnc21 ZINC000002977879 570321448 /nfs/dbraw/zinc/32/14/48/570321448.db2.gz WOPDKGYYANFDPZ-FQEVSTJZSA-N 1 2 396.277 5.844 50 10 GKCALO COc1ccc(-n2c[nH+]c3cc(NCc4cccc5ccccc54)ccc32)cc1 ZINC000005658324 570680021 /nfs/dbraw/zinc/68/00/21/570680021.db2.gz UGDIFWIKOWHDAS-UHFFFAOYSA-N 1 2 379.463 5.799 50 10 GKCALO Cc1ccccc1Nc1c(-c2ccc(Br)o2)[nH+]c2cccc(C)n21 ZINC000004733794 570948030 /nfs/dbraw/zinc/94/80/30/570948030.db2.gz NGUNGLBYQBLBFG-UHFFFAOYSA-N 1 2 382.261 5.717 50 10 GKCALO Cc1ccc(-c2[nH+]c3ccc(Br)cn3c2Nc2ccc(F)cc2)o1 ZINC000004733899 570948072 /nfs/dbraw/zinc/94/80/72/570948072.db2.gz FHRUAHOKJUQYLQ-UHFFFAOYSA-N 1 2 386.224 5.548 50 10 GKCALO Cc1ccc(Nc2c(-c3ccc(Br)o3)[nH+]c3cccc(C)n32)cc1 ZINC000004735060 570948962 /nfs/dbraw/zinc/94/89/62/570948962.db2.gz ZZTQDNNYHIHHAA-UHFFFAOYSA-N 1 2 382.261 5.717 50 10 GKCALO Cc1ccc(Nc2c(-c3ccc(Br)o3)[nH+]c3cc(C)ccn32)cc1 ZINC000004735109 570949040 /nfs/dbraw/zinc/94/90/40/570949040.db2.gz OUUVYWUJMCHUJP-UHFFFAOYSA-N 1 2 382.261 5.717 50 10 GKCALO