smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[NH+](CC)CCNc1ccc(CSC)c2sc3ccccc3c(=O)c12 ZINC000003806472 204019643 /nfs/dbraw/zinc/01/96/43/204019643.db2.gz ZUSNBRXJEIEXPH-UHFFFAOYSA-N 1 0 386.586 5.031 1 5 GKBFRO c1ccc2c(c1)ccc1c3ccc(NCCCC[NH+]4CCCCC4)cc3ccc21 ZINC000026736220 204848992 /nfs/dbraw/zinc/84/89/92/204848992.db2.gz XJRPNECBVICPMA-UHFFFAOYSA-N 1 0 382.551 6.824 1 5 GKBFRO COc1ccc(CCNc2[nH+]c3ccccc3c3[nH]c4ccccc4c32)cc1OC ZINC000045388825 205096009 /nfs/dbraw/zinc/09/60/09/205096009.db2.gz QPLKYWUHABWZHD-UHFFFAOYSA-N 1 0 397.478 5.541 1 5 GKBFRO O[C@@H](C[C@@H]1CCCC[NH2+]1)c1cc(-c2ccccc2)nc2c3ccccc3ccc12 ZINC000169333940 211636783 /nfs/dbraw/zinc/63/67/83/211636783.db2.gz GGGKKTZMINZAGH-CPJSRVTESA-N 1 0 382.507 5.621 1 5 GKBFRO CCC[NH+](CCC)CCn1c2ccc3ccccc3c2c2nc3ccccc3nc21 ZINC000066078805 211001107 /nfs/dbraw/zinc/00/11/07/211001107.db2.gz NNWGQCSGKTXSLW-UHFFFAOYSA-N 1 0 396.538 6.013 1 5 GKBFRO CC[NH+](CC)CCn1nc2c3c1cc1c(c3oc3ccccc23)C=CC(C)(C)O1 ZINC000026577200 207315713 /nfs/dbraw/zinc/31/57/13/207315713.db2.gz RZGSNWCMCJKRBB-UHFFFAOYSA-N 1 0 389.499 5.462 1 5 GKBFRO C[NH+](C)CCn1nc2c3c1cc1c(c3sc3ccccc23)C=CC(C)(C)O1 ZINC000026576907 207316149 /nfs/dbraw/zinc/31/61/49/207316149.db2.gz SPLYGGOJMPUNMH-UHFFFAOYSA-N 1 0 377.513 5.150 1 5 GKBFRO CC[NH+](CC)CCC[C@@H](C)Nc1c2c3ccccc3nc-2oc2ccccc21 ZINC000095573670 208234924 /nfs/dbraw/zinc/23/49/24/208234924.db2.gz QTXHXABSBIAYPG-QGZVFWFLSA-N 1 0 375.516 6.008 1 5 GKBFRO CC(C)(C)c1ccc(-c2cccc3cc(-c4ccc([N+](C)(C)C)cc4)ccc32)cc1 ZINC000095598654 222358557 /nfs/dbraw/zinc/35/85/57/222358557.db2.gz UEKNOANHLYZAFA-UHFFFAOYSA-N 1 0 394.582 7.668 1 5 GKBFRO COc1ccc2c(c1)[C@]1(CC[N+](C)(C)C(=O)OC(C)(C)C)CCCC[C@@H]1C=C2 ZINC000029481924 717119256 /nfs/dbraw/zinc/11/92/56/717119256.db2.gz UYHGEWVUZLREBW-DVECYGJZSA-N 1 0 386.556 5.552 1 5 GKBFRO C[N+](C)(C)c1ccc(CC(=O)OCCCCCCn2ccc3ccccc32)cc1 ZINC000027079028 717114747 /nfs/dbraw/zinc/11/47/47/717114747.db2.gz WWOJJNFVHDUALS-UHFFFAOYSA-N 1 0 393.551 5.184 1 5 GKBFRO C[N+](C)(CCCN1c2ccccc2Sc2ccccc21)Cc1ccc(F)cc1 ZINC000040592699 717127414 /nfs/dbraw/zinc/12/74/14/717127414.db2.gz AUHIGOIAJBOGTA-UHFFFAOYSA-N 1 0 393.551 6.095 1 5 GKBFRO COc1cc2c(cc1OC)S[C@@H](CC1CC[N+](C)(Cc3ccccc3)CC1)C2 ZINC000040538150 717127445 /nfs/dbraw/zinc/12/74/45/717127445.db2.gz RXBFBRNOBCGKHG-BAMNPNLJSA-N 1 0 398.592 5.168 1 5 GKBFRO OC(c1ccccc1)(c1ccccc1)[C@@H]1C[N+]2(CCc3ccccc3)CCC1CC2 ZINC000040917566 717128030 /nfs/dbraw/zinc/12/80/30/717128030.db2.gz SBTDSNWJDFCNDD-QRXISGLASA-N 1 0 398.570 5.022 1 5 GKBFRO CCC[N@@+]1(C)[C@@H]2CC[C@H]1C[C@H](O[C@H]1c3ccccc3CSc3ccccc31)C2 ZINC000254132906 717170273 /nfs/dbraw/zinc/17/02/73/717170273.db2.gz PSQHALLZUQLPFH-YRDOANTDSA-N 1 0 394.604 5.948 1 5 GKBFRO Cn1c2ccccc2c2c3c(cccc31)c1ccc(NC(=O)C(C)(C)C)cc1[n+]2C ZINC000029135388 204887317 /nfs/dbraw/zinc/88/73/17/204887317.db2.gz DGBYLMVECODKQG-UHFFFAOYSA-O 1 0 396.514 5.447 1 5 GKBFRO CCCC[NH+](CCCC)C[C@@H](O)c1cc2ccccc2c2cccc(Cl)c21 ZINC000169332946 205827444 /nfs/dbraw/zinc/82/74/44/205827444.db2.gz KWNWRWUYXUHGLM-HSZRJFAPSA-N 1 0 383.963 6.582 1 5 GKBFRO Cc1ccc2c(c1)c1cc(C(F)(F)F)ccc1cc2[C@H](O)C[C@H]1CCCC[NH2+]1 ZINC000169339198 211636149 /nfs/dbraw/zinc/63/61/49/211636149.db2.gz KTTOEPYOSIQWAR-VGOFRKELSA-N 1 0 387.445 5.886 1 5 GKBFRO CC1(C)[C@@H]2C[C@H]1C(C[N+](C)(C)Cc1ccc(-c3ccccc3Cl)cc1)=CC2 ZINC000095564606 211276994 /nfs/dbraw/zinc/27/69/94/211276994.db2.gz KWSXAHXKMFDXSK-GMAHTHKFSA-N 1 0 380.983 6.576 1 5 GKBFRO COc1cc2cc(CC3CC[N+](C)(Cc4ccccc4)CC3)sc2cc1OC ZINC000013818038 207000929 /nfs/dbraw/zinc/00/09/29/207000929.db2.gz PCQMYUIQDLAOSQ-UHFFFAOYSA-N 1 0 396.576 5.518 1 5 GKBFRO O[C@H](c1cc(C(F)(F)F)nc2c3ccccc3c(Cl)cc12)[C@H]1CCCC[NH2+]1 ZINC000027524088 207325197 /nfs/dbraw/zinc/32/51/97/207325197.db2.gz FAKUAQVRNOSGHT-VQIMIIECSA-N 1 0 394.824 5.236 1 5 GKBFRO CCCNc1cc2oc3c/c(=[NH+]/CC)c(C)cc-3nc2c2cc3ccccc3cc12 ZINC000029059007 207355192 /nfs/dbraw/zinc/35/51/92/207355192.db2.gz LRMFXVWVMUQJBI-MEFGMAGPSA-N 1 0 395.506 6.290 1 5 GKBFRO Cc1ccc(C[N+](C)(C)[C@@H](C)CN2c3ccccc3Sc3ccccc32)cc1 ZINC000040781905 132406786 /nfs/dbraw/zinc/40/67/86/132406786.db2.gz CQKPVQYGQCAPQH-FQEVSTJZSA-N 1 0 389.588 6.263 1 5 GKBFRO CC1(C)[C@@H]2C[C@H]1C(C[N+](C)(C)Cc1ccc(-c3ccccc3)c(Cl)c1)=CC2 ZINC000095564654 222356040 /nfs/dbraw/zinc/35/60/40/222356040.db2.gz JVNITWGXWIZSHA-GMAHTHKFSA-N 1 0 380.983 6.576 1 5 GKBFRO CCCCCCOc1c(OC)cc(CCCCCC[N+](C)(C)C)cc1OC ZINC000013741643 717109139 /nfs/dbraw/zinc/10/91/39/717109139.db2.gz IFFDLCBQOJRQIW-UHFFFAOYSA-N 1 0 380.593 5.472 1 5 GKBFRO COc1cc2cc(C3=CC[N+](C)(Cc4ccccc4)CC3)sc2cc1OC ZINC000036286934 717125349 /nfs/dbraw/zinc/12/53/49/717125349.db2.gz NNBUDCTZXKSTRQ-UHFFFAOYSA-N 1 0 380.533 5.352 1 5 GKBFRO C[N+](C)(Cc1ccc(I)cc1)C/C1=C\CCCCCC1 ZINC000169291626 717154981 /nfs/dbraw/zinc/15/49/81/717154981.db2.gz ZYTGXTVTAKFJQV-PXNMLYILSA-N 1 0 384.325 5.148 1 5 GKBFRO C[N+](C)(CCOc1ccc(Cl)cc1Cl)Cc1ccc(Br)o1 ZINC000169318411 717155589 /nfs/dbraw/zinc/15/55/89/717155589.db2.gz ZYGNUDHWHRVOHL-UHFFFAOYSA-N 1 0 394.116 5.004 1 5 GKBFRO COc1cc2cc(C=C3CC[N+](C)(Cc4ccccc4)CC3)sc2cc1OC ZINC000013818035 204514909 /nfs/dbraw/zinc/51/49/09/204514909.db2.gz FEUIMOLNAYWYJX-UHFFFAOYSA-N 1 0 394.560 5.743 1 5 GKBFRO OC(c1ccccc1)(c1ccccc1)[C@H]1C[N+]2(CCc3ccccc3)CCC1CC2 ZINC000040917568 205076157 /nfs/dbraw/zinc/07/61/57/205076157.db2.gz SBTDSNWJDFCNDD-CIARAPGSSA-N 1 0 398.570 5.022 1 5 GKBFRO c1ccc2c3c(ccc2c1)n(CC[NH+]1CCCCC1)c1nc2ccccc2nc13 ZINC000066078807 205240318 /nfs/dbraw/zinc/24/03/18/205240318.db2.gz JJYJEPGJABUGEI-UHFFFAOYSA-N 1 0 380.495 5.377 1 5 GKBFRO CCC[N+]1(C)[C@@H]2CC[C@H]1CC(O[C@@H]1c3ccccc3CSc3ccccc31)C2 ZINC000072266861 205318717 /nfs/dbraw/zinc/31/87/17/205318717.db2.gz PSQHALLZUQLPFH-WAWLUHCRSA-N 1 0 394.604 5.948 1 5 in-man GKBFRO O[C@@H](c1cc(-c2ccc(Cl)cc2)nc2c3ccccc3ccc12)C1=CCC=C[NH2+]1 ZINC000103187852 205641734 /nfs/dbraw/zinc/64/17/34/205641734.db2.gz QSBRSGQCVRPMID-VWLOTQADSA-N 1 0 398.893 6.133 1 5 GKBFRO CCC[NH+](CCC)C[C@@H](O)c1cc2cc(Cl)ccc2c2cc(Cl)ccc21 ZINC000169337834 211636791 /nfs/dbraw/zinc/63/67/91/211636791.db2.gz NBVWGFHPGIGNGH-JOCHJYFZSA-N 1 0 390.354 6.455 1 5 GKBFRO Cc1ccc2cc([C@@H](O)C[C@H]3CCCC[NH2+]3)c3ccc(C(F)(F)F)cc3c2c1 ZINC000169339501 211636820 /nfs/dbraw/zinc/63/68/20/211636820.db2.gz NSHGIJRPPTXPFS-VGSWGCGISA-N 1 0 387.445 5.886 1 5 GKBFRO OC[C@H](Cc1c[nH]c2ccccc12)[NH2+]Cc1c2ccccc2cc2ccccc21 ZINC000071315891 211043634 /nfs/dbraw/zinc/04/36/34/211043634.db2.gz ACAMKJHEHQMWKN-NRFANRHFSA-N 1 0 380.491 5.168 1 5 GKBFRO COc1ccc2c(c1)c1c(ccc3ccc(NCC[NH+]4CCCCC4)cc13)n2C ZINC000026183630 207310619 /nfs/dbraw/zinc/31/06/19/207310619.db2.gz AKDDFNOJFIXZPT-UHFFFAOYSA-N 1 0 387.527 5.391 1 5 GKBFRO CCc1cc2c3[nH]c4cc(OCc5ccccc5)ccc4c3cc[n+]2nc1CC ZINC000026577696 207316100 /nfs/dbraw/zinc/31/61/00/207316100.db2.gz BEVITEHVLMNRFC-UHFFFAOYSA-O 1 0 382.487 5.159 1 5 GKBFRO O[C@H](CC[C@@H]1CCCC[NH2+]1)c1cc2ccc(Cl)cc2c2cc(Cl)ccc21 ZINC000169338561 208730715 /nfs/dbraw/zinc/73/07/15/208730715.db2.gz ZNWNACXHCYRJSS-HTAPYJJXSA-N 1 0 388.338 6.256 1 5 GKBFRO c1ccc(C[NH+]2CCC(CCNc3cc4ccc5ccccc5c4nn3)CC2)cc1 ZINC000013863627 581091190 /nfs/dbraw/zinc/09/11/90/581091190.db2.gz BOEAEKKTIXSDNX-UHFFFAOYSA-N 1 0 396.538 5.497 1 5 GKBFRO Cc1cc(OCCC[N+](C)(C)Cc2ccc([N+](=O)[O-])o2)c(C(C)C)cc1Cl ZINC000059721750 717131815 /nfs/dbraw/zinc/13/18/15/717131815.db2.gz BUGFXLVPTVZRIX-UHFFFAOYSA-N 1 0 395.907 5.319 1 5 GKBFRO CCC[N+]1(C)[C@@H]2CC[C@H]1CC(O[C@H]1c3ccccc3CSc3ccccc31)C2 ZINC000004214472 717097918 /nfs/dbraw/zinc/09/79/18/717097918.db2.gz PSQHALLZUQLPFH-VVQKTOLMSA-N 1 0 394.604 5.948 1 5 in-man GKBFRO C[N+](C)(Cc1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1)C1CCCC1 ZINC000034641581 717124504 /nfs/dbraw/zinc/12/45/04/717124504.db2.gz LMHVAPHSGGBTRL-UHFFFAOYSA-O 1 0 392.350 5.765 1 5 GKBFRO C[C@@H](CN1c2ccccc2Sc2ccccc21)[N+](C)(C)Cc1ccccc1 ZINC000040602068 717127174 /nfs/dbraw/zinc/12/71/74/717127174.db2.gz IWXNYWXYTMOUPJ-IBGZPJMESA-N 1 0 375.561 5.954 1 5 GKBFRO CC(=O)c1cccc(-c2ccc(C[N+](C)(C)CC3=CC[C@H]4C[C@@H]3C4(C)C)cc2)c1 ZINC000095562325 717139112 /nfs/dbraw/zinc/13/91/12/717139112.db2.gz YYGIFTBLABJVJJ-UIOOFZCWSA-N 1 0 388.575 6.125 1 5 GKBFRO CC1(C)[C@H]2C[C@@H]1C(C[N+](C)(C)Cc1ccc(-c3cccc(Cl)c3)cc1)=CC2 ZINC000095564558 717139332 /nfs/dbraw/zinc/13/93/32/717139332.db2.gz CCPSKGNIXBUQQY-ISKFKSNPSA-N 1 0 380.983 6.576 1 5 GKBFRO C[N+]1(C)[C@@H]2CC[C@H]1C[C@H](OC(=O)N(CC1CCCCC1)c1ccsc1)C2 ZINC000101152189 717144659 /nfs/dbraw/zinc/14/46/59/717144659.db2.gz SCCICKWCGZZTCM-ACDBMABISA-N 1 0 377.574 5.041 1 5 GKBFRO COc1cc2cc(C3=CC[N@+](C)(Cc4ccccc4)CC3)sc2cc1OC ZINC000253638662 717166659 /nfs/dbraw/zinc/16/66/59/717166659.db2.gz NNBUDCTZXKSTRQ-DEOSSOPVSA-N 1 0 380.533 5.352 1 5 GKBFRO C[N@@H+]1CCCC[C@H]1[C@@H](O)c1cc2ccccc2c2cc(Br)ccc21 ZINC000169331696 211636773 /nfs/dbraw/zinc/63/67/73/211636773.db2.gz YCWVFTQLVFWLNR-SFTDATJTSA-N 1 0 384.317 5.273 1 5 GKBFRO C[C@@H]1CCCC[N@@H+]1CCn1c2ccc3ccccc3c2c2nc3ccccc3nc21 ZINC000066075870 211000724 /nfs/dbraw/zinc/00/07/24/211000724.db2.gz BOGQBTKTOYHFKZ-GOSISDBHSA-N 1 0 394.522 5.765 1 5 GKBFRO CC/[NH+]=c1/cc2oc3cc(Nc4ccccc4)c4ccccc4c3nc-2cc1C ZINC000029058999 210539776 /nfs/dbraw/zinc/53/97/76/210539776.db2.gz YOCIUDUTHQIZAW-QOMWVZHYSA-N 1 0 379.463 6.058 1 5 GKBFRO CC(C)(C)c1ccc(-c2cccc3cc(-c4cccc([N+](C)(C)C)c4)ccc32)cc1 ZINC000095598655 208237909 /nfs/dbraw/zinc/23/79/09/208237909.db2.gz WMPHLGZRCPNQJG-UHFFFAOYSA-N 1 0 394.582 7.668 1 5 GKBFRO CCOc1cc2c3cc(O)ccc3c3c(c2cc1OCC)C[N@H+]1CCC[C@H]1C3 ZINC000072126097 222209394 /nfs/dbraw/zinc/20/93/94/222209394.db2.gz QGRDNLVTYFQXDR-HNNXBMFYSA-N 1 0 377.484 5.017 1 5 GKBFRO CC1(C)[C@@H]2C[C@H]1C(C[N+](C)(C)Cc1ccc(-c3cccc(Cl)c3)cc1)=CC2 ZINC000095564839 222356605 /nfs/dbraw/zinc/35/66/05/222356605.db2.gz CCPSKGNIXBUQQY-UPVQGACJSA-N 1 0 380.983 6.576 1 5 GKBFRO Cc1ccc(C[N+](C)(C)CCCCOc2cc(C)c(Cl)cc2C(C)C)o1 ZINC000059718707 717131954 /nfs/dbraw/zinc/13/19/54/717131954.db2.gz UMCTZWXWMUTJCW-UHFFFAOYSA-N 1 0 378.964 6.109 1 5 GKBFRO Cc1ccc(C[N+](C)(C)[C@H](C)CN2c3ccccc3Sc3ccccc32)cc1 ZINC000040781906 717127351 /nfs/dbraw/zinc/12/73/51/717127351.db2.gz CQKPVQYGQCAPQH-HXUWFJFHSA-N 1 0 389.588 6.263 1 5 GKBFRO C[C@H](CN1c2ccccc2Sc2ccccc21)[N+](C)(C)Cc1ccccc1 ZINC000040602070 717127435 /nfs/dbraw/zinc/12/74/35/717127435.db2.gz IWXNYWXYTMOUPJ-LJQANCHMSA-N 1 0 375.561 5.954 1 5 GKBFRO COc1cc2c(cc1C[N+](C)(C)CSc1ccccc1)CCc1ccccc1-2 ZINC000040655670 717127533 /nfs/dbraw/zinc/12/75/33/717127533.db2.gz WWALVSZKJALLPA-UHFFFAOYSA-N 1 0 390.572 5.787 1 5 GKBFRO COc1cc2cc(C3=CC[N@@+](C)(Cc4ccccc4)CC3)sc2cc1OC ZINC000253638664 717166746 /nfs/dbraw/zinc/16/67/46/717166746.db2.gz NNBUDCTZXKSTRQ-XMMPIXPASA-N 1 0 380.533 5.352 1 5 GKBFRO CCC[N@@+]1(C)[C@@H]2CC[C@H]1C[C@@H](O[C@H]1c3ccccc3CSc3ccccc31)C2 ZINC000254132904 717170261 /nfs/dbraw/zinc/17/02/61/717170261.db2.gz PSQHALLZUQLPFH-VGSDRZRQSA-N 1 0 394.604 5.948 1 5 GKBFRO CCC[N@@+]1(C)[C@@H]2CC[C@H]1C[C@H](O[C@@H]1c3ccccc3CSc3ccccc31)C2 ZINC000254132902 717170327 /nfs/dbraw/zinc/17/03/27/717170327.db2.gz PSQHALLZUQLPFH-OUKZFHLRSA-N 1 0 394.604 5.948 1 5 GKBFRO CN(C(=[NH2+])Nc1cccc2cc3ccccc3cc21)c1cccc2ccccc21 ZINC000013733878 210085832 /nfs/dbraw/zinc/08/58/32/210085832.db2.gz IZEUFSOAAACXPC-UHFFFAOYSA-N 1 0 375.475 6.629 1 5 GKBFRO CCCC[NH+](CCCC)C[C@@H](O)c1cccc2cc3c(Cl)cccc3cc21 ZINC000059796699 205179994 /nfs/dbraw/zinc/17/99/94/205179994.db2.gz HYPKEIFYTKNBGD-XMMPIXPASA-N 1 0 383.963 6.582 1 5 GKBFRO CC1(C)[C@@H]2C[C@H]1[C@H](C[N+](C)(C)Cc1ccc(-c3cccc(Cl)c3)cc1)CC2 ZINC000095564652 205499107 /nfs/dbraw/zinc/49/91/07/205499107.db2.gz QSRCYHJZBYUXSN-FIXSFTCYSA-N 1 0 382.999 6.656 1 5 GKBFRO Cc1ccc2cc([C@H](O)C[C@@H]3CCCC[NH2+]3)c3ccc(C(F)(F)F)cc3c2c1 ZINC000169339500 205830016 /nfs/dbraw/zinc/83/00/16/205830016.db2.gz NSHGIJRPPTXPFS-HTAPYJJXSA-N 1 0 387.445 5.886 1 5 GKBFRO CC1(C)C=Cc2c(cc3c4c(nn3CC[NH+]3CCCC3)c3ccccc3oc42)O1 ZINC000026575943 207315734 /nfs/dbraw/zinc/31/57/34/207315734.db2.gz ZHVGUJVLKQTUAM-UHFFFAOYSA-N 1 0 387.483 5.216 1 5 GKBFRO COc1ccc2c(C[N@@H+]3CCCC[C@@H]3C)cc3cc(OC)c(OC)cc3c2c1 ZINC000028565757 207343688 /nfs/dbraw/zinc/34/36/88/207343688.db2.gz OKKDPOYOWHNUFM-INIZCTEOSA-N 1 0 379.500 5.393 1 5 GKBFRO C(=C/c1ccccc1)\C[NH+]1CCN(c2nc3ccccc3c3ccccc32)CC1 ZINC000103264620 533354077 /nfs/dbraw/zinc/35/40/77/533354077.db2.gz OMFHIGAEFZMMFG-DHZHZOJOSA-N 1 0 379.507 5.223 1 5 GKBFRO COc1ccc2c(c1)c1cc(OC)c(OC)cc1c1c2C[N@H+]2CCCCC[C@@H]2C1 ZINC000072112631 222207495 /nfs/dbraw/zinc/20/74/95/222207495.db2.gz ZAUIBEGWABIVCD-MRXNPFEDSA-N 1 0 391.511 5.320 1 5 GKBFRO O[C@@H](C[C@H]1CCCC[NH2+]1)c1cc2cc(Br)ccc2c2ccccc21 ZINC000169339455 222535869 /nfs/dbraw/zinc/53/58/69/222535869.db2.gz DIEZALDNGVVPPF-IERDGZPVSA-N 1 0 384.317 5.321 1 5 GKBFRO C[N+]1(Cc2ccccc2)CCC(CCC(=O)c2ccc3c(c2)NCCCC3)CC1 ZINC000013817963 717110183 /nfs/dbraw/zinc/11/01/83/717110183.db2.gz ONUDLXFZUHMOLF-UHFFFAOYSA-N 1 0 391.579 5.455 1 5 GKBFRO OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCc3ccccc3)(CC1)CC2 ZINC000038256191 717126270 /nfs/dbraw/zinc/12/62/70/717126270.db2.gz BCLWZFNFPZXLQX-UHFFFAOYSA-N 1 0 398.570 5.166 1 5 GKBFRO COc1cc2c(cc1OC)S[C@H](CC1CC[N+](C)(Cc3ccccc3)CC1)C2 ZINC000040538148 717127195 /nfs/dbraw/zinc/12/71/95/717127195.db2.gz RXBFBRNOBCGKHG-HZBPUNQASA-N 1 0 398.592 5.168 1 5 GKBFRO Cc1ccc(C[N+](C)(C)CCCN2c3ccccc3Sc3ccccc32)cc1 ZINC000040592610 717127502 /nfs/dbraw/zinc/12/75/02/717127502.db2.gz GJKGEABKAYMHMW-UHFFFAOYSA-N 1 0 389.588 6.264 1 5 GKBFRO CC1(C)[C@@H]2C[C@H]1C(C[N+](C)(C)Cc1ccc(-c3cccc([N+](=O)[O-])c3)cc1)=CC2 ZINC000095562598 717139252 /nfs/dbraw/zinc/13/92/52/717139252.db2.gz PYUVCMAWLPUXSH-UPVQGACJSA-N 1 0 391.535 5.831 1 5 GKBFRO C[N+](C)(CCCCOc1ccc(Cl)cc1)Cc1ccc(Br)o1 ZINC000169318422 717155416 /nfs/dbraw/zinc/15/54/16/717155416.db2.gz ZWWLPDDLAAIFIU-UHFFFAOYSA-N 1 0 387.725 5.131 1 5 GKBFRO CC[N@@H+]1CCC[C@@H]1CNc1c2c3ccccc3[nH]c2nc2ccc(Cl)cc21 ZINC000040403023 205063503 /nfs/dbraw/zinc/06/35/03/205063503.db2.gz UXWBASMIMIMPDC-OAHLLOKOSA-N 1 0 378.907 5.419 1 5 GKBFRO C[n+]1c(/C=C/c2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)ccc2ccccc21 ZINC000040846660 205072217 /nfs/dbraw/zinc/07/22/17/205072217.db2.gz BLDXMXFOFIJCEL-MDZDMXLPSA-N 1 0 391.834 5.656 1 5 GKBFRO O[C@H](C[C@H]1CCCC[NH2+]1)c1cc2cc(Br)ccc2c2ccccc21 ZINC000169339456 205830456 /nfs/dbraw/zinc/83/04/56/205830456.db2.gz DIEZALDNGVVPPF-IIBYNOLFSA-N 1 0 384.317 5.321 1 5 GKBFRO Cc1c2[nH]c3ccccc3c2c(C)c2c[n+](COC(=O)c3ccccc3)ccc12 ZINC000001622708 206386994 /nfs/dbraw/zinc/38/69/94/206386994.db2.gz RGSQHMHUXKAVOP-UHFFFAOYSA-O 1 0 381.455 5.193 1 5 GKBFRO COc1ccc2c(c1)c1cc(OC)c(OC(C)C)cc1c1c2C[N@H+]2CCC[C@H]2C1 ZINC000028817909 207348219 /nfs/dbraw/zinc/34/82/19/207348219.db2.gz BXQUEIYFQXNLLH-INIZCTEOSA-N 1 0 391.511 5.318 1 5 GKBFRO O=c1cc(NC2CC[NH+](Cc3ccccc3)CC2)c2ccc3ccccc3c2o1 ZINC000084602279 208093298 /nfs/dbraw/zinc/09/32/98/208093298.db2.gz ZNGDKSVBZJGAKH-UHFFFAOYSA-N 1 0 384.479 5.023 1 5 GKBFRO O=c1cc(NC2CC[NH+](Cc3ccccc3)CC2)oc2c3ccccc3ccc12 ZINC000101034418 208385189 /nfs/dbraw/zinc/38/51/89/208385189.db2.gz GKVPZMWJPKUMPZ-UHFFFAOYSA-N 1 0 384.479 5.023 1 5 GKBFRO CCCC[NH+](CCCC)C[C@@H](O)c1c(C)cnc2c1ccc1cccc(Cl)c12 ZINC000169330169 208731462 /nfs/dbraw/zinc/73/14/62/208731462.db2.gz LTQRCGVBAXIXPS-OAQYLSRUSA-N 1 0 398.978 6.285 1 5 GKBFRO CC/[NH+]=c1\cc2n(-c3ccccc3)c3ccccc3nc-2cc1Nc1ccccc1 ZINC000005835766 220901472 /nfs/dbraw/zinc/90/14/72/220901472.db2.gz YSGRWAHGVQUBCE-HPNDGRJYSA-N 1 0 390.490 5.795 1 5 GKBFRO COc1ccc2ccc3c([nH]c4c3c(NCC[NH+](C)C)nc3ccccc43)c2c1 ZINC000013440376 221268453 /nfs/dbraw/zinc/26/84/53/221268453.db2.gz GOCZKPDHVLYWBI-UHFFFAOYSA-N 1 0 384.483 5.005 1 5 GKBFRO C[n+]1c2c3ccccc3oc2c(Sc2ccc(Cl)cc2)c2ccccc21 ZINC000013555524 221273189 /nfs/dbraw/zinc/27/31/89/221273189.db2.gz ZMTYEUHBMCFEHD-UHFFFAOYSA-N 1 0 376.888 6.368 1 5 GKBFRO C[N+](C)(Cc1ccc(I)cc1)CC1=CCCCCCC1 ZINC000095560508 222354440 /nfs/dbraw/zinc/35/44/40/222354440.db2.gz ZYTGXTVTAKFJQV-UHFFFAOYSA-N 1 0 384.325 5.148 1 5 GKBFRO CCCC[NH+](CCCC)C[C@H](O)c1cccc2ccc3cccc(Cl)c3c21 ZINC000169337254 222535049 /nfs/dbraw/zinc/53/50/49/222535049.db2.gz BNWMABCVCACPOO-QFIPXVFZSA-N 1 0 383.963 6.582 1 5 GKBFRO COc1ccc(C[N+]23C(CC[C@H]2c2ccccc2)CC[C@H]3c2ccccc2)cc1 ZINC000073336788 717134096 /nfs/dbraw/zinc/13/40/96/717134096.db2.gz IESNHFVYUFDAFQ-RUJLQLILSA-N 1 0 384.543 6.451 1 5 GKBFRO C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](OC(=O)N(CC1CCCCC1)c1ccsc1)C2 ZINC000101152186 717144535 /nfs/dbraw/zinc/14/45/35/717144535.db2.gz SCCICKWCGZZTCM-PMOLBWCYSA-N 1 0 377.574 5.041 1 5 GKBFRO Cc1cc(C(O)(C[C@H]2C[C@H]3CC[C@@H](C2)[N+]3(C)C)c2csc(C)c2)cs1 ZINC000103235726 717146660 /nfs/dbraw/zinc/14/66/60/717146660.db2.gz HUZZFQHMHDDOBG-PDFPEKILSA-N 1 0 376.611 5.070 1 5 GKBFRO C[C@H]1CCCC[N@@H+]1CCn1c2ccc3ccccc3c2c2nc3ccccc3nc21 ZINC000066075872 205239756 /nfs/dbraw/zinc/23/97/56/205239756.db2.gz BOGQBTKTOYHFKZ-SFHVURJKSA-N 1 0 394.522 5.765 1 5 GKBFRO Cc1ccc2c(c1)c1cc(C(F)(F)F)ccc1cc2[C@@H](O)C[C@H]1CCCC[NH2+]1 ZINC000169339196 205829249 /nfs/dbraw/zinc/82/92/49/205829249.db2.gz KTTOEPYOSIQWAR-VGSWGCGISA-N 1 0 387.445 5.886 1 5 GKBFRO O[C@@H](CC[C@@H]1CCCC[NH2+]1)c1cc2ccc(Cl)cc2c2cc(Cl)ccc21 ZINC000169338559 211636624 /nfs/dbraw/zinc/63/66/24/211636624.db2.gz ZNWNACXHCYRJSS-JTSKRJEESA-N 1 0 388.338 6.256 1 5 GKBFRO CCCCC(=O)OC[n+]1ccc2c(C)c3[nH]c4ccc(OC)cc4c3c(C)c2c1 ZINC000001625028 206387784 /nfs/dbraw/zinc/38/77/84/206387784.db2.gz KJSYUPDGWNSQTN-UHFFFAOYSA-O 1 0 391.491 5.078 1 5 GKBFRO Cn1cc(C[C@@H](CO)[NH2+]Cc2c3ccccc3cc3ccccc32)c2ccccc21 ZINC000071330640 211045262 /nfs/dbraw/zinc/04/52/62/211045262.db2.gz ABDAXVPXRXIJOY-QFIPXVFZSA-N 1 0 394.518 5.178 1 5 GKBFRO CCCCCCOc1c(OC)cc(/C=C/CCCC[N+](C)(C)C)cc1OC ZINC000013741642 221287485 /nfs/dbraw/zinc/28/74/85/221287485.db2.gz YJULUOXGTQZDEM-NTCAYCPXSA-N 1 0 378.577 5.553 1 5 GKBFRO C=Cc1ccc(C[NH+]2CCN(c3nc4ccccc4c4ccccc43)CC2)cc1 ZINC000103264618 136191052 /nfs/dbraw/zinc/19/10/52/136191052.db2.gz CSIWWQCLDUJVHP-UHFFFAOYSA-N 1 0 379.507 5.353 1 5 GKBFRO c1ccc2c(c1)ccc1c3ccccc3c(NCCCC[NH+]3CCCCC3)cc21 ZINC000064264541 222071100 /nfs/dbraw/zinc/07/11/00/222071100.db2.gz AGHPKSJNZFUSGI-UHFFFAOYSA-N 1 0 382.551 6.824 1 5 GKBFRO O=c1[nH]c2ccc(CCC[N@H+]3CC=C(c4ccccc4)CC3)cc2c2ccccc21 ZINC000028525871 581101282 /nfs/dbraw/zinc/10/12/82/581101282.db2.gz ANKUJWLWOYNWFQ-UHFFFAOYSA-N 1 0 394.518 5.403 1 5 GKBFRO C[N+]1(Cc2ccccc2)CCC(CCC(=O)c2ccc3c(c2)CCCCO3)CC1 ZINC000013817976 717109729 /nfs/dbraw/zinc/10/97/29/717109729.db2.gz XNXQIZLRSMQRTH-UHFFFAOYSA-N 1 0 392.563 5.421 1 5 GKBFRO C[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)N(CC1CCCCC1)c1ccsc1)C2 ZINC000028825418 717116318 /nfs/dbraw/zinc/11/63/18/717116318.db2.gz SCCICKWCGZZTCM-YOFSQIOKSA-N 1 0 377.574 5.041 1 5 GKBFRO C[N+](C)(CCCNc1cc(Cl)ccc1Sc1ccccc1)c1ccccc1 ZINC000013677734 717109604 /nfs/dbraw/zinc/10/96/04/717109604.db2.gz OKDUGJHFJLEGLC-UHFFFAOYSA-N 1 0 397.995 6.560 1 5 GKBFRO COc1ccccc1-c1ccc(C[N+](C)(C)CC2=CC[C@H]3C[C@@H]2C3(C)C)cc1 ZINC000095564669 717139327 /nfs/dbraw/zinc/13/93/27/717139327.db2.gz MHHBVNKAWKCUTO-UPVQGACJSA-N 1 0 376.564 5.931 1 5 GKBFRO CC1(C)[C@@H]2C[C@H]1C=C(C[N+](C)(C)Cc1ccc(-c3cccc(Cl)c3)cc1)C2 ZINC000095564878 717139333 /nfs/dbraw/zinc/13/93/33/717139333.db2.gz LDNOCAQYWZVECI-PKTZIBPZSA-N 1 0 380.983 6.576 1 5 GKBFRO CC(C)C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@H](c1ccccc1)C1CCCC1)C2 ZINC000100367404 717143299 /nfs/dbraw/zinc/14/32/99/717143299.db2.gz QREAXIHERSNOKA-BIUNDPQUSA-N 1 0 384.584 5.300 1 5 in-man GKBFRO C[N+](C)(CCCCOc1ccccc1Cl)Cc1ccc(Br)o1 ZINC000169318421 717155357 /nfs/dbraw/zinc/15/53/57/717155357.db2.gz UIJHUBNYCQFHBR-UHFFFAOYSA-N 1 0 387.725 5.131 1 5 GKBFRO CC[NH+](CC)CCCn1c2ccccc2c2sc3cc(OC)ccc3c(=O)c21 ZINC000043062620 205082166 /nfs/dbraw/zinc/08/21/66/205082166.db2.gz FWGQRTOFUZYAPR-UHFFFAOYSA-N 1 0 394.540 5.110 1 5 GKBFRO COc1cc2cc3c4cc(-c5ccccc5)c(OC)cc4cc[n+]3cc2cc1OC ZINC000068247008 205272400 /nfs/dbraw/zinc/27/24/00/205272400.db2.gz KFJZRZOBMRSZBC-UHFFFAOYSA-N 1 0 396.466 5.425 1 5 GKBFRO CC1(C)[C@@H]2C[C@H]1C(C[N+](C)(C)Cc1ccc(-c3ccc(Cl)cc3)cc1)=CC2 ZINC000095562254 211276968 /nfs/dbraw/zinc/27/69/68/211276968.db2.gz QIDBWCMZOKTSLS-UPVQGACJSA-N 1 0 380.983 6.576 1 5 GKBFRO C[NH+](C)CCCCNC(=O)c1cccc2c3ccccc3c(-c3ccccc3)nc12 ZINC000027861211 207332210 /nfs/dbraw/zinc/33/22/10/207332210.db2.gz PAKHKJNXIWFDJR-UHFFFAOYSA-N 1 0 397.522 5.127 1 5 GKBFRO Cc1ccccc1C(O)(C[C@H]1C[C@H]2CCC[C@@H](C1)[N+]2(C)C)c1ccccc1C ZINC000103235733 208421279 /nfs/dbraw/zinc/42/12/79/208421279.db2.gz IYEZTZFICMPTCF-NUNAXRQHSA-N 1 0 378.580 5.337 1 5 GKBFRO CCCCCCOc1c(OC)cc(/C=C\CCCC[N+](C)(C)C)cc1OC ZINC000095564592 222356242 /nfs/dbraw/zinc/35/62/42/222356242.db2.gz YJULUOXGTQZDEM-QINSGFPZSA-N 1 0 378.577 5.553 1 5 GKBFRO O=c1[nH]c2ccc(CC[N@H+]3CC=C(c4ccccc4)CC3)cc2c2ccccc21 ZINC000040420803 581101275 /nfs/dbraw/zinc/10/12/75/581101275.db2.gz WIWNWYBDOLZLDF-UHFFFAOYSA-N 1 0 380.491 5.013 1 5 GKBFRO CC(C)C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@@H](c1ccccc1)C1CCCC1)C2 ZINC000100367402 717143350 /nfs/dbraw/zinc/14/33/50/717143350.db2.gz QREAXIHERSNOKA-GUSUVTLGSA-N 1 0 384.584 5.300 1 5 in-man GKBFRO CCC[N@@+]1(C)[C@@H]2CC[C@H]1C[C@@H](O[C@@H]1c3ccccc3CSc3ccccc31)C2 ZINC000254132898 717170272 /nfs/dbraw/zinc/17/02/72/717170272.db2.gz PSQHALLZUQLPFH-FFFOJGBZSA-N 1 0 394.604 5.948 1 5 GKBFRO