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(S(=O)(=O)CCNC(=O)c3cccc(Cl)c3)CC2)cc1 ZINC000009570071 132235470 /nfs/dbraw/zinc/23/54/70/132235470.db2.gz OQTIKWDHMSXTDO-UHFFFAOYSA-N 0 0 437.949 2.230 50 10 IECARN COc1ccc(N2CCN(S(=O)(=O)c3cc4c5c(c3)CCC(=O)N5CC4)CC2)cc1 ZINC000009708730 132236851 /nfs/dbraw/zinc/23/68/51/132236851.db2.gz YCHHEQZCRBYXDT-UHFFFAOYSA-N 0 0 427.526 2.041 50 10 IECARN Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C)C3=O)c(N3C[C@H](C)O[C@@H](C)C3)nc12 ZINC000008767171 132293571 /nfs/dbraw/zinc/29/35/71/132293571.db2.gz FGIVIHRGYBTBGM-JRMKUJCASA-N 0 0 430.555 2.448 50 10 IECARN COc1ccc(N2CCN(S(=O)(=O)CCCNC(=O)/C=C/c3ccccc3)CC2)cc1 ZINC000011796516 132340243 /nfs/dbraw/zinc/34/02/43/132340243.db2.gz RVEPODORRQSUJC-MDWZMJQESA-N 0 0 443.569 2.367 50 10 IECARN CCN(C)c1cccc(NC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCOCC2)c1 ZINC000058158117 520290500 /nfs/dbraw/zinc/29/05/00/520290500.db2.gz OQVXAPWNSLUFAE-UHFFFAOYSA-N 0 0 446.573 2.482 50 10 IECARN COC(=O)C1=C(C)SC(c2c(-c3ccc4c(c3)OCO4)[nH]c3[nH]c(=O)[nH]c(=O)c32)C1=O ZINC000012372147 521757009 /nfs/dbraw/zinc/75/70/09/521757009.db2.gz PATPCXPYQKSOJB-UHFFFAOYSA-N 0 0 441.421 2.469 50 10 IECARN CN(C)c1ccc(CNC(=O)CN2CCN(C(=O)Nc3ccc(Cl)cc3)CC2=O)cc1 ZINC000035537199 522190532 /nfs/dbraw/zinc/19/05/32/522190532.db2.gz VCLYBIRDBPVTOF-UHFFFAOYSA-N 0 0 443.935 2.399 50 10 IECARN CN(C)c1ccc([C@@H](CNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)N2CCOCC2)cc1 ZINC000022666000 522244331 /nfs/dbraw/zinc/24/43/31/522244331.db2.gz ODKIERFHPHNZLO-HXUWFJFHSA-N 0 0 434.518 2.013 50 10 IECARN COC(=O)C1=C(C)N(C[C@@H]2CCCO2)C(=O)/C1=C/c1ccc(OCC(=O)NC(C)C)cc1 ZINC000033932177 522866399 /nfs/dbraw/zinc/86/63/99/522866399.db2.gz KUNBQYRGLAKRLX-GUBFPNNNSA-N 0 0 442.512 2.442 50 10 IECARN COc1ccc(C(=O)NC[C@@H](c2ccc3c(c2)CCN3C)N2CCOCC2)c(OC)c1 ZINC000022733497 523706903 /nfs/dbraw/zinc/70/69/03/523706903.db2.gz PUEZUSXEANJBAF-QFIPXVFZSA-N 0 0 425.529 2.499 50 10 IECARN CN1CCCc2cc([C@H](CNC(=O)C(=O)Nc3ccccc3F)N3CCOCC3)ccc21 ZINC000022734934 523865062 /nfs/dbraw/zinc/86/50/62/523865062.db2.gz ZLGRTRVFVQTHIW-QFIPXVFZSA-N 0 0 440.519 2.336 50 10 IECARN CN1CCc2cc([C@H](CNC(=O)C(=O)Nc3cc(F)ccc3F)N3CCOCC3)ccc21 ZINC000022734037 523999630 /nfs/dbraw/zinc/99/96/30/523999630.db2.gz JPQCODHHFROJQK-NRFANRHFSA-N 0 0 444.482 2.085 50 10 IECARN COc1cccc([C@H]2CC(=O)NC(NC(=O)c3cc(OC)c(OC)c(OC)c3)=N2)c1OC ZINC000020530889 524173909 /nfs/dbraw/zinc/17/39/09/524173909.db2.gz BNISQFINCGGJCQ-CQSZACIVSA-N 0 0 443.456 2.077 50 10 IECARN COc1ccc(N2CCN(C(=O)c3ccc(OC)c(S(=O)(=O)NC4CC4)c3)CC2)cc1 ZINC000015518831 524418689 /nfs/dbraw/zinc/41/86/89/524418689.db2.gz IEZVZNYHKMELFG-UHFFFAOYSA-N 0 0 445.541 2.107 50 10 IECARN COc1ccc(S(=O)(=O)NC[C@@H](c2ccc3c(c2)CCN3C)N2CCOCC2)cc1C ZINC000022735666 525061489 /nfs/dbraw/zinc/06/14/89/525061489.db2.gz SVTVMCDCYGCOCT-QFIPXVFZSA-N 0 0 445.585 2.348 50 10 IECARN Cc1cc(S(=O)(=O)NC[C@@H](c2ccc3c(c2)CCN3C)N2CCOCC2)ccc1F ZINC000022735755 525409520 /nfs/dbraw/zinc/40/95/20/525409520.db2.gz XLPITBWELUNPDY-QFIPXVFZSA-N 0 0 433.549 2.478 50 10 IECARN COc1cccc(OC)c1C(=O)NC[C@@H](c1ccc2c(c1)CCN2C)N1CCOCC1 ZINC000022733279 526217460 /nfs/dbraw/zinc/21/74/60/526217460.db2.gz IBBQPFYNHZSOGV-FQEVSTJZSA-N 0 0 425.529 2.499 50 10 IECARN O=C(CCCCCN1C(=O)/C(=C/c2ccco2)SC1=S)N[C@H]1C=CS(=O)(=O)C1 ZINC000009253410 526424514 /nfs/dbraw/zinc/42/45/14/526424514.db2.gz BUYCHCQZIBPGQV-WZMONFQBSA-N 0 0 440.568 2.468 50 10 IECARN Cn1c(-c2ccccc2)cnc1SCC(=O)NCCc1ccc(S(N)(=O)=O)cc1 ZINC000022267764 527017590 /nfs/dbraw/zinc/01/75/90/527017590.db2.gz IBFJNSBNNGFYAF-UHFFFAOYSA-N 0 0 430.555 2.186 50 10 IECARN Cc1nn(C)cc1CN1CCN(C2=NC(=O)/C(=C/c3cccc([N+](=O)[O-])c3)S2)CC1 ZINC000020607127 527692023 /nfs/dbraw/zinc/69/20/23/527692023.db2.gz NPNJPPQRMYWEGR-WQRHYEAKSA-N 0 0 426.502 2.425 50 10 IECARN COc1ccc(N2CCN(C(=O)CCn3c(=O)c4cccn4c4cccnc43)CC2)cc1 ZINC000008588883 536680737 /nfs/dbraw/zinc/68/07/37/536680737.db2.gz UBUVBHBAVAEBJY-UHFFFAOYSA-N 0 0 431.496 2.397 50 10 IECARN COc1ccc(N2CCN(C(=O)[C@H](NS(=O)(=O)c3cccs3)C(C)C)CC2)cc1 ZINC000004787552 536688107 /nfs/dbraw/zinc/68/81/07/536688107.db2.gz VNPMIHASKKBCRD-LJQANCHMSA-N 0 0 437.587 2.408 50 10 IECARN COc1ccc(N2CCN(C(=O)[C@H](C)NS(=O)(=O)/C=C/c3ccccc3)CC2)cc1 ZINC000009721700 536688206 /nfs/dbraw/zinc/68/82/06/536688206.db2.gz SEHOWKPJNAOTSM-WQJNHMDYSA-N 0 0 429.542 2.323 50 10 IECARN COc1ccc(N2CCN(C3=[NH+][C@@H](C(=O)Nc4ccc(Cl)cc4)C=C([O-])N3)CC2)cc1 ZINC000008758202 536692285 /nfs/dbraw/zinc/69/22/85/536692285.db2.gz ZAGMWYCBMPXAMP-LJQANCHMSA-N 0 0 441.919 2.354 50 10 IECARN CCOc1ccc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc1I ZINC000009057132 556243478 /nfs/dbraw/zinc/24/34/78/556243478.db2.gz LOBVTUBOXAHTJY-UHFFFAOYSA-N 0 0 430.267 2.289 50 10 IECARN CCOc1ccc(/C=C2\SC(=S)N(CC(=O)NCCCN3CCOCC3)C2=O)cc1 ZINC000011582440 556342368 /nfs/dbraw/zinc/34/23/68/556342368.db2.gz YGEFCJYZYWCKQL-JXAWBTAJSA-N 0 0 449.598 2.125 50 10 IECARN Cc1cc(C(=O)Cn2nnc(-c3ccccc3)n2)c(C)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000013069768 556452901 /nfs/dbraw/zinc/45/29/01/556452901.db2.gz JCQNJQINJQOAOM-UHFFFAOYSA-N 0 0 436.497 2.278 50 10 IECARN C[C@H](C(=O)N[C@H]1C=CS(=O)(=O)C1)N1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S ZINC000013572535 556523310 /nfs/dbraw/zinc/52/33/10/556523310.db2.gz LWRYXBSUBVADPG-VTRAVEPZSA-N 0 0 442.971 2.357 50 10 IECARN CN(C(=O)CN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)[C@@H]1CCS(=O)(=O)C1 ZINC000013573677 556524030 /nfs/dbraw/zinc/52/40/30/556524030.db2.gz SJJWVMIAGVCTHM-UGMNDJHYSA-N 0 0 444.987 2.187 50 10 IECARN Cc1ccc2nc(NCCO)c(/C=C3\SC(=S)N(Cc4ccco4)C3=O)c(=O)n2c1 ZINC000013582149 556528427 /nfs/dbraw/zinc/52/84/27/556528427.db2.gz SJQGDZKULYUJJA-DHDCSXOGSA-N 0 0 442.522 2.402 50 10 IECARN COc1ccccc1/C=C1/SC(=S)N(CC(=O)NCCCN2CCCC2=O)C1=O ZINC000013655542 556545949 /nfs/dbraw/zinc/54/59/49/556545949.db2.gz VMKLOWMBIYIGMR-FOWTUZBSSA-N 0 0 433.555 2.025 50 10 IECARN CCNc1nc2nnc(SC[C@@H]3CN(Cc4ccccc4)CCO3)n2c(NCC)n1 ZINC000016097332 556582811 /nfs/dbraw/zinc/58/28/11/556582811.db2.gz NZCMAMUEDGOQGW-INIZCTEOSA-N 0 0 428.566 2.376 50 10 IECARN O=C1/C(=C/c2c(=O)n3ccccc3nc2SCCO)SC(=S)N1C[C@H]1CCCO1 ZINC000016713522 556630474 /nfs/dbraw/zinc/63/04/74/556630474.db2.gz JOCCJEDQVNJFEO-XTCQQWIJSA-N 0 0 449.579 2.159 50 10 IECARN Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H]3CCCN3C3(C(=O)c4ccccc4C3=O)[C@H]2C1=O ZINC000248099030 556664033 /nfs/dbraw/zinc/66/40/33/556664033.db2.gz IYWKNORQGIPWJY-QXAKKESOSA-N 0 0 445.431 2.305 50 10 IECARN CCOc1cccc([C@@H]2[NH2+][C@](C)(C(=O)[O-])[C@H]3C(=O)N(c4ccccc4OC)C(=O)[C@@H]23)c1O ZINC000248156620 556669476 /nfs/dbraw/zinc/66/94/76/556669476.db2.gz ZELOXWZXUZMIEU-ZHSNQQFMSA-N 0 0 440.452 2.093 50 10 biogenic,in-vitro IECARN O=C(CN1CCN(Cc2ccccc2F)C1=O)NCc1ccc(N2CCOCC2)cc1 ZINC000097985427 557000019 /nfs/dbraw/zinc/00/00/19/557000019.db2.gz FBHPMPPGFFQAKY-UHFFFAOYSA-N 0 0 426.492 2.216 50 10 IECARN Cn1ccnc1C(=O)c1ccc(NCc2ccc(N3CCNC(=O)C3)cc2)c([N+](=O)[O-])c1 ZINC000048302787 557064046 /nfs/dbraw/zinc/06/40/46/557064046.db2.gz YKCZXAKESVAOPI-UHFFFAOYSA-N 0 0 434.456 2.108 50 10 IECARN CCN1C(=O)/C(=C/c2cn(CC(=O)NCc3ccco3)c3ccccc23)C(=O)NC1=S ZINC000001129385 557119081 /nfs/dbraw/zinc/11/90/81/557119081.db2.gz ZEYXQUGLYBDPLV-LICLKQGHSA-N 0 0 436.493 2.197 50 10 IECARN Cc1ccc(C)n1-c1ccc(C(=O)OCC(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1 ZINC000011437330 557147354 /nfs/dbraw/zinc/14/73/54/557147354.db2.gz FTJFOMPSJWWSBJ-UHFFFAOYSA-N 0 0 441.509 2.215 50 10 IECARN Cc1ccc(/C=C/S(=O)(=O)NCC(=O)N(C)Cc2ccc(N3CCOCC3)cc2)cc1 ZINC000032772603 557315610 /nfs/dbraw/zinc/31/56/10/557315610.db2.gz KBTLUMPJNLWBTA-LFIBNONCSA-N 0 0 443.569 2.380 50 10 IECARN O=C(CCN1C(=O)/C(=C\c2cccc(Cl)c2)SC1=S)N[C@@H]1C=CS(=O)(=O)C1 ZINC000033537325 557408428 /nfs/dbraw/zinc/40/84/28/557408428.db2.gz ZJVANMDHZJMKDZ-OZYJXZHSSA-N 0 0 442.971 2.358 50 10 IECARN O=C(CCN1C(=O)/C(=C\c2ccc(Cl)cc2)SC1=S)N[C@H]1C=CS(=O)(=O)C1 ZINC000033588977 557414567 /nfs/dbraw/zinc/41/45/67/557414567.db2.gz BLVBLAAPSUBWKO-FYQHACEVSA-N 0 0 442.971 2.358 50 10 IECARN Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CCCN1C21C(=O)c2ccccc2C1=O ZINC000104086207 557449891 /nfs/dbraw/zinc/44/98/91/557449891.db2.gz IYWKNORQGIPWJY-QRQLOZEOSA-N 0 0 445.431 2.305 50 10 IECARN COc1ccc(N2CCN(C(=O)COc3coc(CN4CCCCC4)cc3=O)CC2)cc1 ZINC000044920000 557540880 /nfs/dbraw/zinc/54/08/80/557540880.db2.gz PYVGCTJATLODFD-UHFFFAOYSA-N 0 0 441.528 2.362 50 10 IECARN CCOc1cccc([C@@H]2[NH2+][C@](C)(C(=O)[O-])[C@@H]3C(=O)N(c4ccccc4OC)C(=O)[C@@H]23)c1O ZINC000009972023 560211252 /nfs/dbraw/zinc/21/12/52/560211252.db2.gz ZELOXWZXUZMIEU-YDSTWLSQSA-N 0 0 440.452 2.093 50 10 biogenic,in-vitro IECARN C[C@H](C(=O)N[C@H]1CCS(=O)(=O)C1)N1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S ZINC000009054126 562966780 /nfs/dbraw/zinc/96/67/80/562966780.db2.gz KBXYGTSJFRYESQ-VTRAVEPZSA-N 0 0 444.987 2.233 50 10 IECARN COc1ccc(/C=C2/C(=N)N3N=C(CC(=O)N4CCCC4)SC3=NC2=O)cc1OC ZINC000009210552 562968216 /nfs/dbraw/zinc/96/82/16/562968216.db2.gz WUPUTCZCHCSATN-JJIJXQAVSA-N 0 0 427.486 2.335 50 10 IECARN C[C@@H](C(=O)N[C@@H]1C=CS(=O)(=O)C1)N1C(=O)/C(=C/c2cccc(Cl)c2)SC1=S ZINC000009252640 562968527 /nfs/dbraw/zinc/96/85/27/562968527.db2.gz FJZQFXAYGVTOAI-VHSBBYLZSA-N 0 0 442.971 2.357 50 10 IECARN O=C(CCCN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S)N[C@@H]1CCS(=O)(=O)C1 ZINC000009477265 562971766 /nfs/dbraw/zinc/97/17/66/562971766.db2.gz FVWUTYPBKLCROA-MKRLJBPISA-N 0 0 442.559 2.110 50 10 IECARN COc1ccc(N2CCN([C@H](CNC(=O)C(=O)NC3CCCC3)c3ccco3)CC2)cc1 ZINC000056945965 563142913 /nfs/dbraw/zinc/14/29/13/563142913.db2.gz JRUDCRLXRWHDRL-OAQYLSRUSA-N 0 0 440.544 2.327 50 10 IECARN Cc1cccn2c(=O)c(/C=C3/SC(=S)N(C(C)C)C3=O)c(N3CCN(C)CC3)nc12 ZINC000001464559 568820045 /nfs/dbraw/zinc/82/00/45/568820045.db2.gz KXNXKRDNENTLGM-FOWTUZBSSA-N 0 0 443.598 2.364 50 10 IECARN CCC[C@]1(C(=O)[O-])[NH2+][C@H](c2cc(OC)ccc2O)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21 ZINC000248199381 568919001 /nfs/dbraw/zinc/91/90/01/568919001.db2.gz UGJJHDCNDKZJEW-ZSTWQFLISA-N 0 0 438.480 2.470 50 10 IECARN CCCCN1C(=O)[C@@H]2[C@H](c3cc(Br)ccc3O)[NH2+][C@@](C)(C(=O)[O-])[C@H]2C1=O ZINC000248270202 568919044 /nfs/dbraw/zinc/91/90/44/568919044.db2.gz ZFHYRRQDRMRWQZ-MOROJQBDSA-N 0 0 425.279 2.044 50 10 IECARN CCOC(=O)c1ccc(N2C=C(C(=O)N3CCOCC3)S(=O)(=O)c3ccccc32)cc1 ZINC000065096250 569104135 /nfs/dbraw/zinc/10/41/35/569104135.db2.gz XCYNHWHTZQPAJR-UHFFFAOYSA-N 0 0 442.493 2.489 50 10 IECARN C[C@H](C(=O)N(C)[C@H]1CCS(=O)(=O)C1)N1C(=O)/C(=C\c2ccccc2F)SC1=S ZINC000036597398 569118792 /nfs/dbraw/zinc/11/87/92/569118792.db2.gz VIMCYODAGUHURN-JXIANXGOSA-N 0 0 442.559 2.061 50 10 IECARN O=C(CCN1C(=O)/C(=C\C=C\c2ccccc2)SC1=S)N[C@H]1CCS(=O)(=O)C1 ZINC000036589696 569121153 /nfs/dbraw/zinc/12/11/53/569121153.db2.gz CBTFVYKADSXHAX-BOIYSKOKSA-N 0 0 436.580 2.137 50 10 IECARN CN(C(=O)CN1C(=O)/C(=C\C=C\c2ccccc2)SC1=S)[C@H]1CCS(=O)(=O)C1 ZINC000036589913 569121207 /nfs/dbraw/zinc/12/12/07/569121207.db2.gz SVKYRVGTZXUIPX-VWZLUQKRSA-N 0 0 436.580 2.090 50 10 IECARN COc1ccc(N2CCN(C(=O)Cn3ncc4c3ncnc4N3CCC(C)CC3)CC2)cc1 ZINC000065295582 569131506 /nfs/dbraw/zinc/13/15/06/569131506.db2.gz ZVVUSXROIZHUJO-UHFFFAOYSA-N 0 0 449.559 2.420 50 10 IECARN COc1ccc(S(=O)(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCOCC2)cc1C ZINC000017011292 569170455 /nfs/dbraw/zinc/17/04/55/569170455.db2.gz LSDMPXZKEXZMIN-OAQYLSRUSA-N 0 0 433.574 2.421 50 10 IECARN COc1ccc(S(=O)(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CCOCC2)cc1C ZINC000017011295 569170463 /nfs/dbraw/zinc/17/04/63/569170463.db2.gz LSDMPXZKEXZMIN-NRFANRHFSA-N 0 0 433.574 2.421 50 10 IECARN CCCN1C(=O)C(=c2[nH]c(=O)c(=C3C=Cc4ccccc4N3CC)s2)SC1=S ZINC000252671952 569210035 /nfs/dbraw/zinc/21/00/35/569210035.db2.gz OSJKGYNRKWPSGU-UHFFFAOYSA-N 0 0 429.592 2.476 50 10 IECARN CN(C)c1cc(F)c(C(=O)Nc2cccc(N3CCS(=O)(=O)CC3)c2)cc1[N+](=O)[O-] ZINC000253426844 569267400 /nfs/dbraw/zinc/26/74/00/569267400.db2.gz IZDVNWSNBWRQSI-UHFFFAOYSA-N 0 0 436.465 2.287 50 10 IECARN COc1ccc(N2CCN(C(=O)CNc3ccc(OC)c(N4CCOC4=O)c3)CC2)cc1 ZINC000078932088 569320221 /nfs/dbraw/zinc/32/02/21/569320221.db2.gz NZOATRTWDHLJTP-UHFFFAOYSA-N 0 0 440.500 2.421 50 10 IECARN CN1CCCc2cc([C@H](CNC(=O)C(=O)NC3CCCCC3)N3CCOCC3)ccc21 ZINC000019830600 569330155 /nfs/dbraw/zinc/33/01/55/569330155.db2.gz ZVBGSOAQKBQRPZ-QFIPXVFZSA-N 0 0 428.577 2.007 50 10 IECARN CCOc1cc(/C=C2/C(=N)N3C(SC)=NSC3=NC2=O)ccc1OS(C)(=O)=O ZINC000020205496 569355869 /nfs/dbraw/zinc/35/58/69/569355869.db2.gz QKFWJTNPQYCMCA-XQVAPKGHSA-N 0 0 440.528 2.363 50 10 IECARN CS(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)C(=N)N21 ZINC000020205731 569355895 /nfs/dbraw/zinc/35/58/95/569355895.db2.gz TUEHALRFQVSZSG-PEMMUPCOSA-N 0 0 445.438 2.476 50 10 IECARN COc1ccc(N2CCN(c3nc(C(=O)N4CCC5(CC4)OCCO5)cs3)CC2)cc1 ZINC000096386293 569398424 /nfs/dbraw/zinc/39/84/24/569398424.db2.gz JUOJXTFJRHBEMR-UHFFFAOYSA-N 0 0 444.557 2.457 50 10 IECARN COc1ccc(N2CCN([C@H](CNC(=O)C(=O)NCC(C)C)c3ccco3)CC2)cc1 ZINC000056946239 569428192 /nfs/dbraw/zinc/42/81/92/569428192.db2.gz HEYLUGNKCYUQKM-HXUWFJFHSA-N 0 0 428.533 2.040 50 10 IECARN COC(=O)C1C(CN2CCN(c3ccc(OC)cc3)CC2)=NC(=O)N[C@@H]1c1ccccc1 ZINC000057414267 569433739 /nfs/dbraw/zinc/43/37/39/569433739.db2.gz FNDCJBTUNRDJLY-JOCHJYFZSA-N 0 0 436.512 2.298 50 10 IECARN COC(=O)C1C(CN2CCN(c3ccc(OC)cc3)CC2)=NC(=O)N[C@H]1c1ccccc1 ZINC000057414263 569433746 /nfs/dbraw/zinc/43/37/46/569433746.db2.gz FNDCJBTUNRDJLY-QFIPXVFZSA-N 0 0 436.512 2.298 50 10 IECARN CN(C)c1ccc(CN(C(=O)COc2ccc([N+](=O)[O-])cc2)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000009009443 569496430 /nfs/dbraw/zinc/49/64/30/569496430.db2.gz FJGCQGRRYVDQJI-LJQANCHMSA-N 0 0 447.513 2.256 50 10 IECARN CC[C@H](C)N1C(=O)C(=CNc2c(C(=O)OC)[nH]c3cccc(OC)c32)C(=O)NC1=S ZINC000009134089 569507031 /nfs/dbraw/zinc/50/70/31/569507031.db2.gz JTQGCTLMIQMECJ-RGAIUGGKSA-N 0 0 430.486 2.301 50 10 IECARN Cc1[nH]c2ccccc2c1/C=C1/C(=N)N2N=C(CC(=O)N3CCOCC3)SC2=NC1=O ZINC000009210656 569511707 /nfs/dbraw/zinc/51/17/07/569511707.db2.gz BAVRCPKQCDMQNC-LQFYYXEQSA-N 0 0 436.497 2.344 50 10 IECARN O=C(CCCN1C(=O)/C(=C/c2cccs2)SC1=S)N[C@H]1C=CS(=O)(=O)C1 ZINC000009429816 569533761 /nfs/dbraw/zinc/53/37/61/569533761.db2.gz BFFUHYPCNYJIBS-KWJWQAOWSA-N 0 0 428.582 2.156 50 10 IECARN CN(C(=O)CCCN1C(=O)/C(=C/c2cccs2)SC1=S)[C@H]1CCS(=O)(=O)C1 ZINC000009253728 569516274 /nfs/dbraw/zinc/51/62/74/569516274.db2.gz UMMNNRHHTYEDNG-GVIGZQTCSA-N 0 0 444.625 2.375 50 10 IECARN CCNc1nc2nnc(SCC(=O)Nc3ccc(OC)cc3OC)n2c(NCC)n1 ZINC000009637350 569554785 /nfs/dbraw/zinc/55/47/85/569554785.db2.gz HPWBVUBRLYEJOV-UHFFFAOYSA-N 0 0 432.510 2.131 50 10 IECARN Cn1c(-c2ccccc2)cnc1SCC(=O)N(C[C@@H]1CCCO1)[C@@H]1CCS(=O)(=O)C1 ZINC000009715295 569563085 /nfs/dbraw/zinc/56/30/85/569563085.db2.gz IMSNFSFLZPHBQB-MSOLQXFVSA-N 0 0 449.598 2.374 50 10 IECARN CN(C)c1ccc([C@H](CNC(=O)C(=O)NC[C@@H]2CCCO2)N2CCc3ccccc32)cc1 ZINC000010188417 569578883 /nfs/dbraw/zinc/57/88/83/569578883.db2.gz XJISUBFOYGVWIT-GMAHTHKFSA-N 0 0 436.556 2.268 50 10 IECARN CCCn1c(N)c(C(=O)CN(Cc2ccccc2)c2ccc(OC)cc2)c(=O)n(C)c1=O ZINC000010395200 569581869 /nfs/dbraw/zinc/58/18/69/569581869.db2.gz YKYZFQVNPXEHLF-UHFFFAOYSA-N 0 0 436.512 2.437 50 10 IECARN Cc1ccc(/C=C2/SC(=S)N(CCC(=O)NCCCN3CCOCC3)C2=O)cc1 ZINC000019792026 193920233 /nfs/dbraw/zinc/92/02/33/193920233.db2.gz SIZJULJEALQRLA-OBGWFSINSA-N 0 0 433.599 2.425 50 10 IECARN Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C(C)C)C3=O)c(N3CCN(C)CC3)nc12 ZINC000001464560 132245733 /nfs/dbraw/zinc/24/57/33/132245733.db2.gz KXNXKRDNENTLGM-VBKFSLOCSA-N 0 0 443.598 2.364 50 10 IECARN COc1cc(N2CN=c3s/c(=C\c4cccc(Cl)c4)c(=O)n3C2)cc(OC)c1OC ZINC000002244509 132249791 /nfs/dbraw/zinc/24/97/91/132249791.db2.gz PZZZXLLZFOPTME-LSCVHKIXSA-N 0 0 445.928 2.473 50 10 IECARN CC[C@@H](C)N1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CCN(C)CC2)SC1=S ZINC000002280323 132251021 /nfs/dbraw/zinc/25/10/21/132251021.db2.gz TWWWQUIRLAUPKB-UMWKZLPKSA-N 0 0 443.598 2.446 50 10 IECARN COc1ccc(N2CCN(c3cc(NCCCO)c([N+](=O)[O-])c4nonc43)CC2)cc1 ZINC000008662285 132289500 /nfs/dbraw/zinc/28/95/00/132289500.db2.gz NFZJQSLEFKCISB-UHFFFAOYSA-N 0 0 428.449 2.261 50 10 IECARN CCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](c1cc(Br)ccc1O)[NH2+][C@@]2(C)C(=O)[O-] ZINC000012420011 520562518 /nfs/dbraw/zinc/56/25/18/520562518.db2.gz ZFHYRRQDRMRWQZ-WZTLGTBRSA-N 0 0 425.279 2.044 50 10 IECARN CN(C)c1ccc([C@H](CNS(=O)(=O)c2ccccc2[N+](=O)[O-])N2CCOCC2)cc1 ZINC000022665987 522249392 /nfs/dbraw/zinc/24/93/92/522249392.db2.gz GTXIAOMGSXITNX-IBGZPJMESA-N 0 0 434.518 2.013 50 10 IECARN COc1cc(NC(=O)COc2ccc(N3CCN(C(C)=O)CC3)cc2)cc(OC)c1OC ZINC000032956416 522665010 /nfs/dbraw/zinc/66/50/10/522665010.db2.gz BDFVLBZALJENHW-UHFFFAOYSA-N 0 0 443.500 2.398 50 10 IECARN CN1CCCc2cc([C@@H](CNC(=O)C(=O)Nc3ccccc3F)N3CCOCC3)ccc21 ZINC000022734931 523864699 /nfs/dbraw/zinc/86/46/99/523864699.db2.gz ZLGRTRVFVQTHIW-JOCHJYFZSA-N 0 0 440.519 2.336 50 10 IECARN COc1ccc(CC(=O)NC[C@H](c2ccc3c(c2)CCN3C)N2CCOCC2)cc1OC ZINC000022733512 523902582 /nfs/dbraw/zinc/90/25/82/523902582.db2.gz APHYVCHRETZVKN-JOCHJYFZSA-N 0 0 439.556 2.428 50 10 IECARN CN1CCc2cc([C@@H](CNC(=O)C(=O)Nc3ccc(F)cc3F)N3CCOCC3)ccc21 ZINC000022734028 523998296 /nfs/dbraw/zinc/99/82/96/523998296.db2.gz GUWJJHJNVJFUQW-OAQYLSRUSA-N 0 0 444.482 2.085 50 10 IECARN CN1CCc2cc([C@H](CNC(=O)C(=O)NCCC3=CCCCC3)N3CCOCC3)ccc21 ZINC000022734012 523998455 /nfs/dbraw/zinc/99/84/55/523998455.db2.gz NWNARXJSITVWFR-QHCPKHFHSA-N 0 0 440.588 2.175 50 10 IECARN COc1cccc([C@@H]2CC(=O)NC(NC(=O)c3cc(OC)c(OC)c(OC)c3)=N2)c1OC ZINC000020530888 524114291 /nfs/dbraw/zinc/11/42/91/524114291.db2.gz BNISQFINCGGJCQ-AWEZNQCLSA-N 0 0 443.456 2.077 50 10 IECARN COc1ccc(N2CCN(S(=O)(=O)c3ccc(-c4ccc(=O)[nH]n4)s3)CC2)cc1 ZINC000021531518 524429875 /nfs/dbraw/zinc/42/98/75/524429875.db2.gz QDAQVUXLTIBVAU-UHFFFAOYSA-N 0 0 432.527 2.018 50 10 IECARN Cc1cccc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCN3C)N2CCOCC2)c1C ZINC000023857596 524576549 /nfs/dbraw/zinc/57/65/49/524576549.db2.gz ATFOXJQLFZUIGQ-HSZRJFAPSA-N 0 0 436.556 2.424 50 10 IECARN COc1ccc(OC)c(-c2cc3ccc([O-])c(C[NH+]4CCN(CCO)CC4)c3oc2=O)c1 ZINC000020612112 524794503 /nfs/dbraw/zinc/79/45/03/524794503.db2.gz CQAXZXWFMRFYFY-UHFFFAOYSA-N 0 0 440.496 2.293 50 10 biogenic IECARN COc1ccc(OC)c(S(=O)(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCOCC2)c1 ZINC000020604059 524880475 /nfs/dbraw/zinc/88/04/75/524880475.db2.gz ZJRLDFDCFOCXIB-HXUWFJFHSA-N 0 0 449.573 2.122 50 10 IECARN CSc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1C(=O)N1CCOCC1 ZINC000016649468 526054149 /nfs/dbraw/zinc/05/41/49/526054149.db2.gz JRBJSZSVBQRKGA-UHFFFAOYSA-N 0 0 436.511 2.410 50 10 IECARN O=C1/C(=C\c2c(=O)n3ccccc3nc2NCCCO)SC(=S)N1Cc1ccco1 ZINC000033933454 526944109 /nfs/dbraw/zinc/94/41/09/526944109.db2.gz QYCDDLOTYRVASB-RVDMUPIBSA-N 0 0 442.522 2.483 50 10 IECARN COCCCN1C(=O)c2ccc(C(=O)N3CCN(c4ccc(OC)cc4)CC3)cc2C1=O ZINC000013591633 536541759 /nfs/dbraw/zinc/54/17/59/536541759.db2.gz MDKNABFUDMVPEG-UHFFFAOYSA-N 0 0 437.496 2.290 50 10 IECARN COc1ccc(N2CCN(C(=O)C(=O)Nc3cc(OC)c(OC)c(OC)c3)CC2)cc1 ZINC000009421999 536675628 /nfs/dbraw/zinc/67/56/28/536675628.db2.gz LSWBBAXIDXBIFU-UHFFFAOYSA-N 0 0 429.473 2.008 50 10 IECARN COc1ccc(N2CCN(C(=O)CN(C)S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1 ZINC000000780750 555555079 /nfs/dbraw/zinc/55/50/79/555555079.db2.gz GKEQGWMDWBVDSZ-UHFFFAOYSA-N 0 0 437.949 2.318 50 10 IECARN CN(C)c1ccc(CN(C(=O)[C@@H]2COc3ccccc3O2)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000001100572 555628706 /nfs/dbraw/zinc/62/87/06/555628706.db2.gz YCPQPVTUKBLFGX-RXVVDRJESA-N 0 0 430.526 2.108 50 10 IECARN COc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)ccc1OCC(=O)Nc1ccccc1 ZINC000001155145 555658416 /nfs/dbraw/zinc/65/84/16/555658416.db2.gz FNJRQQRBWWRALI-UHFFFAOYSA-N 0 0 439.493 2.311 50 10 IECARN CC(NCc1ccc(S(N)(=O)=O)cc1)=C1C(C)=NN(c2ccc([N+](=O)[O-])cc2)C1=O ZINC000008721355 556202639 /nfs/dbraw/zinc/20/26/39/556202639.db2.gz KXLXPRDYSGFQGG-LDADJPATSA-N 0 0 429.458 2.029 50 10 IECARN CN(C)c1ccc(CN(C[C@H]2CCCO2)S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1 ZINC000032738607 556308486 /nfs/dbraw/zinc/30/84/86/556308486.db2.gz NWRNOLBHNLPAPP-QGZVFWFLSA-N 0 0 430.530 2.292 50 10 IECARN CCN(CC)c1ccc([C@H]2NC(=O)N([C@H]3CCS(=O)(=O)C3)C(C)=C2C(=O)OC)cc1 ZINC000032665995 556417257 /nfs/dbraw/zinc/41/72/57/556417257.db2.gz QIDYJQSQKNXSLJ-PKOBYXMFSA-N 0 0 435.546 2.233 50 10 IECARN COCCNc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(C[C@H]2CCCO2)C1=O ZINC000013427050 556505746 /nfs/dbraw/zinc/50/57/46/556505746.db2.gz RBCUEKIECGYVRO-LKKYZFDUSA-N 0 0 446.554 2.133 50 10 IECARN O=C(CCN1C(=O)/C(=C/c2cccc(Cl)c2)SC1=S)N[C@@H]1C=CS(=O)(=O)C1 ZINC000013570731 556521946 /nfs/dbraw/zinc/52/19/46/556521946.db2.gz ZJVANMDHZJMKDZ-CKXDQPNJSA-N 0 0 442.971 2.358 50 10 IECARN O=C(CCN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S)N[C@H]1C=CS(=O)(=O)C1 ZINC000013572762 556523188 /nfs/dbraw/zinc/52/31/88/556523188.db2.gz FIRNPQVFRCHFBT-HKTDBJNNSA-N 0 0 434.564 2.261 50 10 IECARN CN(C(=O)CN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S)[C@@H]1CCS(=O)(=O)C1 ZINC000013574821 556525090 /nfs/dbraw/zinc/52/50/90/556525090.db2.gz SVKYRVGTZXUIPX-SGZXUYDXSA-N 0 0 436.580 2.090 50 10 IECARN O=C(CCCN1C(=O)/C(=C/c2cccc(F)c2)SC1=S)N[C@@H]1CCS(=O)(=O)C1 ZINC000013654973 556546091 /nfs/dbraw/zinc/54/60/91/556546091.db2.gz HKRKHZHGCGYAFF-MKRLJBPISA-N 0 0 442.559 2.110 50 10 IECARN O=C(CCCN1C(=O)/C(=C/c2ccccc2F)SC1=S)N[C@@H]1C=CS(=O)(=O)C1 ZINC000013655512 556546104 /nfs/dbraw/zinc/54/61/04/556546104.db2.gz XXTLPGLYXNXQOE-NWFCWYBLSA-N 0 0 440.543 2.234 50 10 IECARN CCOCCCNc1nc2ccccn2c(=O)c1/C=C1/SC(=S)N(CCOC)C1=O ZINC000033860438 556677041 /nfs/dbraw/zinc/67/70/41/556677041.db2.gz KQBPQGNJLRZPND-FYWRMAATSA-N 0 0 448.570 2.381 50 10 IECARN CN(C)c1ccc([C@H](CNC(=O)C(=O)Nc2ccc(F)cc2F)N2CCOCC2)cc1 ZINC000022998855 556841289 /nfs/dbraw/zinc/84/12/89/556841289.db2.gz KNNIAWMYLRNRRT-FQEVSTJZSA-N 0 0 432.471 2.159 50 10 IECARN CCOc1ccc(NC(=O)C(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CCOCC2)cc1 ZINC000022998933 556841324 /nfs/dbraw/zinc/84/13/24/556841324.db2.gz SDUPQNAUCLYDEY-QFIPXVFZSA-N 0 0 440.544 2.280 50 10 IECARN COc1cc(C=C2C(=O)NC(=S)NC2=O)cc(Cl)c1OCC(=O)Nc1ccccc1 ZINC000409049519 556932175 /nfs/dbraw/zinc/93/21/75/556932175.db2.gz XJHFCPUTEKWQOT-UHFFFAOYSA-N 0 0 445.884 2.280 50 10 IECARN CCOc1ccc(NC(=O)N2CCN(Cc3nnnn3-c3ccc(OC)cc3)CC2)cc1 ZINC000023135245 557017872 /nfs/dbraw/zinc/01/78/72/557017872.db2.gz YXDFOUJWMMVCBH-UHFFFAOYSA-N 0 0 437.504 2.419 50 10 IECARN CC1CCN(S(=O)(=O)c2nn(C)cc2C(=O)NCc2ccc(N3CCCC3)cc2)CC1 ZINC000049400635 557095889 /nfs/dbraw/zinc/09/58/89/557095889.db2.gz UJJDIHIZMRRKIP-UHFFFAOYSA-N 0 0 445.589 2.371 50 10 IECARN COc1ccc(C(=O)c2coc3ccc(O)c(CN4CCN(S(C)(=O)=O)CC4)c23)cc1 ZINC000218503738 557203547 /nfs/dbraw/zinc/20/35/47/557203547.db2.gz SJVZSYADCXXQCB-UHFFFAOYSA-N 0 0 444.509 2.455 50 10 IECARN C[C@H](C(=O)N(C)[C@@H]1CCS(=O)(=O)C1)N1C(=O)/C(=C\c2cccc(F)c2)SC1=S ZINC000033542924 557409627 /nfs/dbraw/zinc/40/96/27/557409627.db2.gz MGCXBLGANYGANY-OFMUYHBZSA-N 0 0 442.559 2.061 50 10 IECARN O=C(CCCN1C(=O)/C(=C\c2ccccc2F)SC1=S)N[C@@H]1C=CS(=O)(=O)C1 ZINC000033585694 557415067 /nfs/dbraw/zinc/41/50/67/557415067.db2.gz XXTLPGLYXNXQOE-QQFZQELXSA-N 0 0 440.543 2.234 50 10 IECARN CN1CCN(NC(=O)CN2C(=O)/C(=C/c3c(Cl)cccc3Cl)SC2=S)CC1 ZINC000000975591 562919890 /nfs/dbraw/zinc/91/98/90/562919890.db2.gz IDQOMBUNOSBFKM-ZROIWOOFSA-N 0 0 445.397 2.473 50 10 IECARN COc1cccc([C@@H]2[NH2+][C@](Cc3ccccc3)(C(=O)[O-])[C@H]3C(=O)N(C(C)C)C(=O)[C@@H]23)c1O ZINC000248011359 568918627 /nfs/dbraw/zinc/91/86/27/568918627.db2.gz RLGWTPZWXAJVMW-FVJVTNMWSA-N 0 0 438.480 2.121 50 10 IECARN CCNC(=O)N(C)CC(=O)N1N=C(c2cccn2C)C[C@H]1c1cc(OC)ccc1OC ZINC000035964018 568934990 /nfs/dbraw/zinc/93/49/90/568934990.db2.gz UUNJOVBIADIECT-IBGZPJMESA-N 0 0 427.505 2.381 50 10 IECARN COc1ccc(N2C=C(C(=O)N3CCOCC3)S(=O)(=O)c3ccc(F)cc32)cc1OC ZINC000065096333 569104069 /nfs/dbraw/zinc/10/40/69/569104069.db2.gz XQTTZQMJAHHXLA-UHFFFAOYSA-N 0 0 448.472 2.469 50 10 IECARN O=C(CCN1C(=O)/C(=C\C=C\c2ccccc2)SC1=S)N[C@@H]1C=CS(=O)(=O)C1 ZINC000036594836 569121336 /nfs/dbraw/zinc/12/13/36/569121336.db2.gz FIRNPQVFRCHFBT-KXPJREEDSA-N 0 0 434.564 2.261 50 10 IECARN COc1ccc(N2CCN(C(=O)C3CCN(c4nc(NC(C)=O)ns4)CC3)CC2)cc1 ZINC000065307666 569132498 /nfs/dbraw/zinc/13/24/98/569132498.db2.gz XWCPUUDPYVOSMN-UHFFFAOYSA-N 0 0 444.561 2.070 50 10 IECARN COc1ccc(N2CCN(C(=O)[C@H]3CCCN(c4nc(NC(C)=O)ns4)C3)CC2)cc1 ZINC000065307695 569132574 /nfs/dbraw/zinc/13/25/74/569132574.db2.gz HDAITBITSWMNGQ-INIZCTEOSA-N 0 0 444.561 2.070 50 10 IECARN COc1ccc(S(=O)(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCOCC2)c(OC)c1 ZINC000016914814 569166056 /nfs/dbraw/zinc/16/60/56/569166056.db2.gz RONDYKLBFMBMHT-HXUWFJFHSA-N 0 0 449.573 2.122 50 10 IECARN COc1ccc(N2CCN(C(=O)C[C@@H]3CSc4nc5c(c(=O)n43)CCC5)CC2)cc1 ZINC000016953826 569167351 /nfs/dbraw/zinc/16/73/51/569167351.db2.gz ZXFNMLIKFYBYOW-MRXNPFEDSA-N 0 0 426.542 2.126 50 10 IECARN COCCCN1C(=O)/C(=C/c2c(NCCOC)nc3c(C)cccn3c2=O)SC1=S ZINC000002373041 569289235 /nfs/dbraw/zinc/28/92/35/569289235.db2.gz FFWUTGNCUMDHOO-QINSGFPZSA-N 0 0 448.570 2.299 50 10 IECARN CCOc1ccc(-n2cccc2/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)cc1 ZINC000020211409 569356194 /nfs/dbraw/zinc/35/61/94/569356194.db2.gz ASJRXBZYKAYZMU-GQECEEOXSA-N 0 0 443.510 2.497 50 10 IECARN O=C(c1c2ccccn2c2c1C(=O)c1ccccc1C2=O)N1CCN(c2ncccn2)CC1 ZINC000095476685 569373066 /nfs/dbraw/zinc/37/30/66/569373066.db2.gz SGBZDZQNWVSCGK-UHFFFAOYSA-N 0 0 437.459 2.467 50 10 IECARN O=C(CCCN1C(=O)/C(=C/c2cccc(F)c2)SC1=S)N[C@H]1C=CS(=O)(=O)C1 ZINC000009252913 569516087 /nfs/dbraw/zinc/51/60/87/569516087.db2.gz PHMBUWLQHBLWSZ-QTNMRXCUSA-N 0 0 440.543 2.234 50 10 IECARN O=C(CCCCCN1C(=O)/C(=C/c2ccco2)SC1=S)N[C@@H]1C=CS(=O)(=O)C1 ZINC000009253417 569516186 /nfs/dbraw/zinc/51/61/86/569516186.db2.gz BUYCHCQZIBPGQV-LKKYZFDUSA-N 0 0 440.568 2.468 50 10 IECARN O=C(COC(=O)c1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O)NCc1ccco1 ZINC000009425377 569533232 /nfs/dbraw/zinc/53/32/32/569533232.db2.gz OVWJOUJGEPGFIY-UHFFFAOYSA-N 0 0 434.360 2.436 50 10 IECARN C[C@H](C(=O)N[C@@H]1C=CS(=O)(=O)C1)N1C(=O)/C(=C/C=C/c2ccccc2)SC1=S ZINC000009429850 569533769 /nfs/dbraw/zinc/53/37/69/569533769.db2.gz KWGTVODLZUDOMP-MDXYNUOPSA-N 0 0 434.564 2.259 50 10 IECARN Cc1cc(C(=O)Cn2nnc(-c3ccc(C(N)=O)cc3)n2)c(C)n1-c1ccc2c(c1)OCO2 ZINC000009610147 569552484 /nfs/dbraw/zinc/55/24/84/569552484.db2.gz ISINAQASSHKJFN-UHFFFAOYSA-N 0 0 444.451 2.458 50 10 IECARN CN(C)c1ccc([C@H](CNC(=O)C(=O)NC[C@H]2CCCO2)N2CCc3ccccc32)cc1 ZINC000010188419 569578896 /nfs/dbraw/zinc/57/88/96/569578896.db2.gz XJISUBFOYGVWIT-GGAORHGYSA-N 0 0 436.556 2.268 50 10 IECARN CCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](c1ccccc1O)[NH2+][C@@]2(Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000019972699 291331928 /nfs/dbraw/zinc/33/19/28/291331928.db2.gz YDFXQMJFEDEDNF-AZXNSQLWSA-N 0 0 433.464 2.205 50 10 IECARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(C)C)cc3)c(=O)n2[C@H]1c1ccco1 ZINC000006154223 193886260 /nfs/dbraw/zinc/88/62/60/193886260.db2.gz XGQPMLYDTQJRQW-ZPBCLNFZSA-N 0 0 437.521 2.457 50 10 IECARN COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)c3ccccc3SC)CC2)cc1 ZINC000009570108 132235685 /nfs/dbraw/zinc/23/56/85/132235685.db2.gz NGKCLCYBUAOZBK-UHFFFAOYSA-N 0 0 449.598 2.299 50 10 IECARN COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)c3cc4ccccc4o3)CC2)cc1 ZINC000009570107 132235694 /nfs/dbraw/zinc/23/56/94/132235694.db2.gz HXANIZWIVTVKIH-UHFFFAOYSA-N 0 0 443.525 2.323 50 10 IECARN CCN(C(=O)CCN1C(=O)/C(=C\c2cccs2)SC1=S)[C@@H]1CCS(=O)(=O)C1 ZINC000033581925 519904416 /nfs/dbraw/zinc/90/44/16/519904416.db2.gz OKGPVVZOVLOWNP-HLVNSREUSA-N 0 0 444.625 2.375 50 10 IECARN CCN(CC(=O)NCc1ccc(F)cc1)C(=O)CN1CCN(c2ccc(OC)cc2)CC1 ZINC000012470910 520339707 /nfs/dbraw/zinc/33/97/07/520339707.db2.gz GIFDLESOSQKUBK-UHFFFAOYSA-N 0 0 442.535 2.121 50 10 IECARN CCOc1ccc(CN2CCNC(=O)[C@H]2CC(=O)NCc2ccc3c(c2)CCN3C)cc1 ZINC000012438085 520976083 /nfs/dbraw/zinc/97/60/83/520976083.db2.gz OOPSLJZDRADOLX-HSZRJFAPSA-N 0 0 436.556 2.085 50 10 IECARN CCSC1=NSC2=NC(=O)/C(=C\c3ccc(OS(C)(=O)=O)c(OC)c3)C(=N)N12 ZINC000020205588 521695503 /nfs/dbraw/zinc/69/55/03/521695503.db2.gz DWYWPNPRUJCUEK-XQVAPKGHSA-N 0 0 440.528 2.363 50 10 IECARN CN(C)c1ccc([C@@H](CNS(=O)(=O)c2ccc(F)cc2F)N2CCOCC2)cc1 ZINC000020604092 522244172 /nfs/dbraw/zinc/24/41/72/522244172.db2.gz HIJSVANZPJIMHZ-LJQANCHMSA-N 0 0 425.501 2.383 50 10 IECARN CCn1c2ccc(S(=O)(=O)N3CCN(c4ccc(OC)cc4)CC3)cc2n(CC)c1=O ZINC000020214971 523268792 /nfs/dbraw/zinc/26/87/92/523268792.db2.gz MUQDJWFTWGXCSO-UHFFFAOYSA-N 0 0 444.557 2.362 50 10 IECARN COc1ccc(-n2nnnc2CN2CCN(C(=O)c3cc(Cl)ccc3OC)CC2)cc1 ZINC000023134854 523355436 /nfs/dbraw/zinc/35/54/36/523355436.db2.gz WXQJNXWVWMGROC-UHFFFAOYSA-N 0 0 442.907 2.291 50 10 IECARN COc1ccc(C(=O)NC[C@H](c2ccc3c(c2)CCN3C)N2CCOCC2)c(OC)c1 ZINC000022733494 523708793 /nfs/dbraw/zinc/70/87/93/523708793.db2.gz PUEZUSXEANJBAF-JOCHJYFZSA-N 0 0 425.529 2.499 50 10 IECARN COc1ccc(N2CCN(S(=O)(=O)c3cc4c5c(c3)CCCN5C(=O)C4)CC2)cc1 ZINC000020615011 524428572 /nfs/dbraw/zinc/42/85/72/524428572.db2.gz OXCNHSCXAOIHHD-UHFFFAOYSA-N 0 0 427.526 2.041 50 10 IECARN Cc1cccc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCN3C)N2CCOCC2)c1C ZINC000023857598 524577005 /nfs/dbraw/zinc/57/70/05/524577005.db2.gz ATFOXJQLFZUIGQ-QHCPKHFHSA-N 0 0 436.556 2.424 50 10 IECARN COc1ccc(OCC(=O)NC[C@H](c2ccc3c(c2)CCN3C)N2CCOCC2)cc1 ZINC000022733575 524931719 /nfs/dbraw/zinc/93/17/19/524931719.db2.gz LKCWHVCBZWRRLB-HSZRJFAPSA-N 0 0 425.529 2.256 50 10 IECARN Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C)C3=O)c(N3C[C@@H](C)O[C@@H](C)C3)nc12 ZINC000012377924 525455310 /nfs/dbraw/zinc/45/53/10/525455310.db2.gz FGIVIHRGYBTBGM-MBUXQOJLSA-N 0 0 430.555 2.448 50 10 IECARN O=C(NCc1ccc(N2CCOCC2)cc1)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1 ZINC000065420389 526683397 /nfs/dbraw/zinc/68/33/97/526683397.db2.gz WXLWDIZZVKLCRL-GOSISDBHSA-N 0 0 449.598 2.302 50 10 IECARN COc1ccc(N2C(=O)/C(=C\NN3CCOCC3)C(=O)N(c3ccccc3)C2=S)cc1 ZINC000009292333 536656977 /nfs/dbraw/zinc/65/69/77/536656977.db2.gz PZGGTPCZEHIAFM-CYVLTUHYSA-N 0 0 438.509 2.081 50 10 IECARN COc1ccc(N2CCN(C(=O)CCc3nnc4ccc(N5CCCC5)nn43)CC2)cc1 ZINC000009118886 536681281 /nfs/dbraw/zinc/68/12/81/536681281.db2.gz UMSNIXPCSFBYOC-UHFFFAOYSA-N 0 0 435.532 2.015 50 10 IECARN COCCCNc1nc2c(C)cccn2c(=O)c1/C=C1/SC(=S)N(CCOC)C1=O ZINC000034808221 555908198 /nfs/dbraw/zinc/90/81/98/555908198.db2.gz LKCJGLCFZPFWKA-NTCAYCPXSA-N 0 0 448.570 2.299 50 10 IECARN CN1C(=O)C(=Cc2ccc(OCCOc3ccc([N+](=O)[O-])cc3)cc2)C(=O)N(C)C1=O ZINC000002992337 556155895 /nfs/dbraw/zinc/15/58/95/556155895.db2.gz AMXFUNNNDDYLHA-UHFFFAOYSA-N 0 0 425.397 2.486 50 10 IECARN O=C(CCCN1C(=O)/C(=C\c2cccs2)SC1=S)N[C@@H]1CCS(=O)(=O)C1 ZINC000028296945 556451737 /nfs/dbraw/zinc/45/17/37/556451737.db2.gz SSMKPQLSFORPGG-VSXLWIIGSA-N 0 0 430.598 2.033 50 10 IECARN Cc1ccc(C)n1-c1ccc(Cl)c(C(=O)N2CCN(C(=O)CN3CCOCC3)CC2)c1 ZINC000029089200 556467140 /nfs/dbraw/zinc/46/71/40/556467140.db2.gz UNZYCENKBCDJCZ-UHFFFAOYSA-N 0 0 444.963 2.364 50 10 IECARN COc1ccc2ccc(O)c(CN3CCN(S(=O)(=O)N4C[C@H](C)O[C@@H](C)C4)CC3)c2c1 ZINC000029168179 556469260 /nfs/dbraw/zinc/46/92/60/556469260.db2.gz YPOAWNMIDUFORL-IRXDYDNUSA-N 0 0 449.573 2.026 50 10 IECARN C[C@H](C(=O)N[C@@H]1C=CS(=O)(=O)C1)N1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S ZINC000013572541 556523200 /nfs/dbraw/zinc/52/32/00/556523200.db2.gz LWRYXBSUBVADPG-RMGFKRFNSA-N 0 0 442.971 2.357 50 10 IECARN CN(CC(=O)c1ccc(O)c(O)c1)C(=O)CN1C(=O)SC(=Cc2ccccc2)C1=O ZINC000013572757 556523264 /nfs/dbraw/zinc/52/32/64/556523264.db2.gz WUKRBVSZTXXSER-NVMNQCDNSA-N 0 0 426.450 2.475 50 10 IECARN C[C@H](C(=O)N(C)[C@@H]1CCS(=O)(=O)C1)N1C(=O)/C(=C/c2ccccc2F)SC1=S ZINC000013573235 556523723 /nfs/dbraw/zinc/52/37/23/556523723.db2.gz VIMCYODAGUHURN-HODWKROWSA-N 0 0 442.559 2.061 50 10 IECARN C[C@@H](C(=O)N[C@@H]1C=CS(=O)(=O)C1)N1C(=O)/C(=C/c2ccccc2Cl)SC1=S ZINC000013573831 556524099 /nfs/dbraw/zinc/52/40/99/556524099.db2.gz QZQTWQGURVLFCJ-PUNKOENLSA-N 0 0 442.971 2.357 50 10 IECARN CN(C(=O)CCN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S)[C@@H]1CCS(=O)(=O)C1 ZINC000013575869 556525844 /nfs/dbraw/zinc/52/58/44/556525844.db2.gz ULQIELKIJKZUTA-MKRLJBPISA-N 0 0 442.559 2.063 50 10 IECARN COc1ccc(N2CCN(C(=O)[C@@H](C)NS(=O)(=O)c3ccc(Cl)cc3)CC2)cc1 ZINC000016045394 556579278 /nfs/dbraw/zinc/57/92/78/556579278.db2.gz MNGAAOFALZCXGH-OAHLLOKOSA-N 0 0 437.949 2.364 50 10 IECARN CCN1C(=O)[C@@H]2[C@H](c3ccccc3O)[NH2+][C@@](Cc3c[nH]c4ccccc34)(C(=O)[O-])[C@H]2C1=O ZINC000245380387 556583578 /nfs/dbraw/zinc/58/35/78/556583578.db2.gz YDFXQMJFEDEDNF-CMCWBKRRSA-N 0 0 433.464 2.205 50 10 IECARN CC1=NN(c2ccccc2)C(=O)C1=CNc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000016160773 556586070 /nfs/dbraw/zinc/58/60/70/556586070.db2.gz PVNVLPXDSXXWND-HKWRFOASSA-N 0 0 426.498 2.426 50 10 IECARN CCN1c2ccccc2S/C1=C/C=c1\s/c(=C2/SC(=S)N(C)C2=O)n(C)c1=O ZINC000100562683 556620284 /nfs/dbraw/zinc/62/02/84/556620284.db2.gz SDVBJXMVMVXRHK-DBXYUJJSSA-N 0 0 447.632 2.299 50 10 IECARN CCNc1nc2nnc(SCC(=O)Nc3cc(OC)ccc3OC)n2c(NCC)n1 ZINC000016689845 556627351 /nfs/dbraw/zinc/62/73/51/556627351.db2.gz BIDOMXBIJWJADM-UHFFFAOYSA-N 0 0 432.510 2.131 50 10 IECARN Cc1ccc(S(=O)(=O)n2cc(C=C3C(=O)NC(=S)NC3=O)c3ccccc32)cc1 ZINC000000778217 556692559 /nfs/dbraw/zinc/69/25/59/556692559.db2.gz WREHGBJAZLBLBY-UHFFFAOYSA-N 0 0 425.491 2.101 50 10 IECARN COc1ccc(N2CCN(c3ccc(=O)n(CC(=O)N(C)Cc4ccccc4)n3)CC2)cc1 ZINC000061719645 556726089 /nfs/dbraw/zinc/72/60/89/556726089.db2.gz YUWOYNIZBLQQQV-UHFFFAOYSA-N 0 0 447.539 2.237 50 10 IECARN O=C1NC(=S)NC(=O)C1=Cc1ccccc1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000002948639 557135481 /nfs/dbraw/zinc/13/54/81/557135481.db2.gz DITOCJXMVVLPLD-UHFFFAOYSA-N 0 0 433.423 2.117 50 10 IECARN COc1ccc(N2CCN(CC(=O)N3CCN(Cc4ccccc4F)CC3)CC2)cc1 ZINC000024207747 557140715 /nfs/dbraw/zinc/14/07/15/557140715.db2.gz RBLHJGFLIPFZFS-UHFFFAOYSA-N 0 0 426.536 2.301 50 10 IECARN CC1=NN(c2cccc(Cl)c2)C(=O)C1=CNc1ccc(S(=O)(=O)NCCO)cc1 ZINC000101148362 557262344 /nfs/dbraw/zinc/26/23/44/557262344.db2.gz WPMVQSXSXTURIH-LDADJPATSA-N 0 0 434.905 2.329 50 10 IECARN CN(C(=O)CN1C(=O)/C(=C\C=C\c2ccccc2)SC1=S)[C@@H]1CCS(=O)(=O)C1 ZINC000033588170 557414513 /nfs/dbraw/zinc/41/45/13/557414513.db2.gz SVKYRVGTZXUIPX-OIFAOYGWSA-N 0 0 436.580 2.090 50 10 IECARN C[C@H](C(=O)N[C@H]1C=CS(=O)(=O)C1)N1C(=O)/C(=C\c2ccccc2Cl)SC1=S ZINC000033583101 557414837 /nfs/dbraw/zinc/41/48/37/557414837.db2.gz QZQTWQGURVLFCJ-DEUJPTSVSA-N 0 0 442.971 2.357 50 10 IECARN CCOc1ccc(N2CCN(C3=[NH+][C@@H](C(=O)Nc4ccc(F)cc4)C=C([O-])N3)CC2)cc1 ZINC000025185705 557529343 /nfs/dbraw/zinc/52/93/43/557529343.db2.gz YLLIMEOJANJCKU-HXUWFJFHSA-N 0 0 439.491 2.230 50 10 IECARN CCN(C(=O)COC(=O)c1cc(C)n(-c2ccc(F)cc2)c1C)[C@H]1CCS(=O)(=O)C1 ZINC000004057847 562941400 /nfs/dbraw/zinc/94/14/00/562941400.db2.gz RQXMHEQTULNDIS-SFHVURJKSA-N 0 0 436.505 2.426 50 10 IECARN CN(C)c1ccc(CNC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc1 ZINC000015134367 568663790 /nfs/dbraw/zinc/66/37/90/568663790.db2.gz CUTYPSZCKKJWHO-UHFFFAOYSA-N 0 0 437.949 2.357 50 10 IECARN CN(C)c1ccc(CNC(=O)CCS(=O)(=O)c2cc3c4c(c2)CCC(=O)N4CC3)cc1 ZINC000015732038 568814995 /nfs/dbraw/zinc/81/49/95/568814995.db2.gz GEWMOQZGJXBVSH-UHFFFAOYSA-N 0 0 441.553 2.068 50 10 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556966084 /nfs/dbraw/zinc/96/60/84/556966084.db2.gz AIIITUFOIAXHBD-UHFFFAOYSA-N 0 0 436.537 2.157 50 10 IECARN Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCCN1C21C(=O)c2ccccc2C1=O ZINC000020171181 556994776 /nfs/dbraw/zinc/99/47/76/556994776.db2.gz IYWKNORQGIPWJY-UHOSZYNNSA-N 0 0 445.431 2.305 50 10 IECARN O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)C1=CNCCC[NH+]1CCCCC1 ZINC000020289950 557005693 /nfs/dbraw/zinc/00/56/93/557005693.db2.gz ZBHLDVFBICFJMI-DTQAZKPQSA-N 0 0 435.322 2.381 50 10 IECARN CCN1C(=O)/C(=c2/s/c(=C3/Sc4ccccc4N3C)c(=O)n2CC)SC1=S ZINC000100500034 557115497 /nfs/dbraw/zinc/11/54/97/557115497.db2.gz XEHWFBQNBIXEON-MCOFMCJXSA-N 0 0 435.621 2.226 50 10 IECARN CCN(C(=O)CCN1C(=O)/C(=C\c2ccccc2)SC1=S)[C@@H]1CCS(=O)(=O)C1 ZINC000033527077 557403997 /nfs/dbraw/zinc/40/39/97/557403997.db2.gz CECFNWDEESZLIB-XYGUXCPDSA-N 0 0 438.596 2.314 50 10 IECARN C[C@H](C(=O)N[C@H]1C=CS(=O)(=O)C1)N1C(=O)/C(=C\c2ccc(Cl)cc2)SC1=S ZINC000033538014 557408704 /nfs/dbraw/zinc/40/87/04/557408704.db2.gz LWRYXBSUBVADPG-IAEOUHADSA-N 0 0 442.971 2.357 50 10 IECARN O=C(CCCN1C(=O)/C(=C\c2cccc(F)c2)SC1=S)N[C@H]1C=CS(=O)(=O)C1 ZINC000033538267 557408820 /nfs/dbraw/zinc/40/88/20/557408820.db2.gz PHMBUWLQHBLWSZ-GWQWUEFDSA-N 0 0 440.543 2.234 50 10 IECARN CCN(C(=O)CCN1C(=O)/C(=C/c2ccccc2)SC1=S)[C@@H]1CCS(=O)(=O)C1 ZINC000009045735 562966712 /nfs/dbraw/zinc/96/67/12/562966712.db2.gz CECFNWDEESZLIB-WMJYUBJYSA-N 0 0 438.596 2.314 50 10 IECARN C[C@@H](C(=O)N[C@H]1C=CS(=O)(=O)C1)N1C(=O)/C(=C/c2cccc(Cl)c2)SC1=S ZINC000009252638 562968518 /nfs/dbraw/zinc/96/85/18/562968518.db2.gz FJZQFXAYGVTOAI-ZCDVYKAHSA-N 0 0 442.971 2.357 50 10 IECARN CN(C(=O)CCN1C(=O)/C(=C/c2ccccc2F)SC1=S)[C@H]1CCS(=O)(=O)C1 ZINC000009302862 562969076 /nfs/dbraw/zinc/96/90/76/562969076.db2.gz HWCWPIHXOTVAST-OJNRTJSBSA-N 0 0 442.559 2.063 50 10 IECARN CN(C(=O)CCN1C(=O)/C(=C/c2ccccc2F)SC1=S)[C@@H]1CCS(=O)(=O)C1 ZINC000009302858 562969131 /nfs/dbraw/zinc/96/91/31/562969131.db2.gz HWCWPIHXOTVAST-NWFCWYBLSA-N 0 0 442.559 2.063 50 10 IECARN CCOc1cc(/C=C2/C(=N)N3N=C(CC(=O)N4CCCC4)SC3=NC2=O)ccc1O ZINC000009455329 562971404 /nfs/dbraw/zinc/97/14/04/562971404.db2.gz OYOBQWRSHWATHG-JJIJXQAVSA-N 0 0 427.486 2.423 50 10 IECARN COc1cccc([C@@H]2[NH2+][C@](C)(C(=O)[O-])[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@H]23)c1O ZINC000245235959 568913101 /nfs/dbraw/zinc/91/31/01/568913101.db2.gz PFTNSCOIHWRMNH-PTDBIEIZSA-N 0 0 430.844 2.348 50 10 IECARN C[C@]1(C(=O)[O-])[NH2+][C@H](c2cc(Br)ccc2O)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 ZINC000247961912 568918895 /nfs/dbraw/zinc/91/88/95/568918895.db2.gz OUEZGDPEORRHDL-ASKKUZCQSA-N 0 0 445.269 2.448 50 10 IECARN CCOC(=O)c1c(C)c(S(=O)(=O)N2CCN(c3ccc(OC)cc3)CC2)c(C)n1C ZINC000064863320 568975396 /nfs/dbraw/zinc/97/53/96/568975396.db2.gz SRMULOXBCNSNPP-UHFFFAOYSA-N 0 0 435.546 2.338 50 10 IECARN COc1ccc(N2CCN(S(=O)(=O)c3cc(C(=O)N4CCCC4)n(C)c3C)CC2)cc1 ZINC000064922151 568985769 /nfs/dbraw/zinc/98/57/69/568985769.db2.gz ISUAWVJDFPZTPL-UHFFFAOYSA-N 0 0 446.573 2.089 50 10 IECARN CN(C)c1ccc(CNC(=O)c2nc(CCS(=O)(=O)c3ccc(F)cc3)no2)cc1 ZINC000065117584 569107625 /nfs/dbraw/zinc/10/76/25/569107625.db2.gz TXHVOEIAFLNAQD-UHFFFAOYSA-N 0 0 432.477 2.221 50 10 IECARN Cc1ccc(S(=O)(=O)CCc2noc(C(=O)NCc3ccc(N(C)C)cc3)n2)cc1 ZINC000065117382 569107654 /nfs/dbraw/zinc/10/76/54/569107654.db2.gz RTMSHJONSAROHX-UHFFFAOYSA-N 0 0 428.514 2.390 50 10 IECARN COc1ccc(N2CCN(c3cc(SCC(=O)NC[C@@H]4CCCO4)ncn3)CC2)cc1 ZINC000065133791 569110039 /nfs/dbraw/zinc/11/00/39/569110039.db2.gz JBWZPBHJGAOLEV-IBGZPJMESA-N 0 0 443.573 2.199 50 10 IECARN O=C(Cn1c2cccnc2n(-c2ccccc2)c1=O)NCc1ccc(N2CCOCC2)cc1 ZINC000065202531 569116021 /nfs/dbraw/zinc/11/60/21/569116021.db2.gz KFVTWMGFGYRYNB-UHFFFAOYSA-N 0 0 443.507 2.340 50 10 IECARN COc1ccc(N2CCN(C(=O)c3ccc4c(c3)N(C)C(=O)[C@@H]3CCC(=O)N43)CC2)cc1 ZINC000065202104 569116285 /nfs/dbraw/zinc/11/62/85/569116285.db2.gz IGKIDEXDOKVKIP-FQEVSTJZSA-N 0 0 434.496 2.129 50 10 IECARN C[C@H](C(=O)N(C)[C@H]1CCS(=O)(=O)C1)N1C(=O)/C(=C\c2cccc(F)c2)SC1=S ZINC000036594958 569121344 /nfs/dbraw/zinc/12/13/44/569121344.db2.gz MGCXBLGANYGANY-JLCMVHJMSA-N 0 0 442.559 2.061 50 10 IECARN COC(=O)C1=C(C)N=c2sc(=Cc3ccc(N(C)C)cc3)c(=O)n2[C@H]1c1ccccc1 ZINC000252676234 569210437 /nfs/dbraw/zinc/21/04/37/569210437.db2.gz WLEVDLFACFPJIK-NRFANRHFSA-N 0 0 433.533 2.474 50 10 IECARN CC1=NN(c2ccc(C)cc2C)C(=O)C1=CNc1ccc(S(=O)(=O)NCCO)cc1 ZINC000095471032 569371850 /nfs/dbraw/zinc/37/18/50/569371850.db2.gz LXMBPGFPQSJJAU-CPNJWEJPSA-N 0 0 428.514 2.293 50 10 IECARN COc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OCC(=O)Nc1ccc(C)c(C)c1 ZINC000002797339 569422146 /nfs/dbraw/zinc/42/21/46/569422146.db2.gz QMSBQPFICWSDCK-UHFFFAOYSA-N 0 0 439.493 2.244 50 10 IECARN CN(C)c1ccc(CN(C(=O)COc2ccccc2[N+](=O)[O-])[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000009009513 569496453 /nfs/dbraw/zinc/49/64/53/569496453.db2.gz XHPGTQHSPDYRQD-GOSISDBHSA-N 0 0 447.513 2.256 50 10 IECARN CN(C)c1ccc(CN(C(=O)COc2ccccc2[N+](=O)[O-])[C@H]2CCS(=O)(=O)C2)cc1 ZINC000009009514 569496460 /nfs/dbraw/zinc/49/64/60/569496460.db2.gz XHPGTQHSPDYRQD-SFHVURJKSA-N 0 0 447.513 2.256 50 10 IECARN O=C(CCCN1C(=O)/C(=C/c2cccc(F)c2)SC1=S)N[C@@H]1C=CS(=O)(=O)C1 ZINC000009252919 569516068 /nfs/dbraw/zinc/51/60/68/569516068.db2.gz PHMBUWLQHBLWSZ-MKRLJBPISA-N 0 0 440.543 2.234 50 10 IECARN O=C(CCCN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S)N[C@@H]1C=CS(=O)(=O)C1 ZINC000009348593 569524530 /nfs/dbraw/zinc/52/45/30/569524530.db2.gz LGQKUNALFBEBNX-MKRLJBPISA-N 0 0 440.543 2.234 50 10 IECARN COc1ccc(/C=C2\SC(=S)N(CC(=O)NCCCn3ccnc3)C2=O)c(OC)c1 ZINC000009420847 569532726 /nfs/dbraw/zinc/53/27/26/569532726.db2.gz IKNLZPSEVLPVAJ-YVLHZVERSA-N 0 0 446.554 2.308 50 10 IECARN C[C@@H](C(=O)N[C@@H]1C=CS(=O)(=O)C1)N1C(=O)/C(=C/C=C/c2ccccc2)SC1=S ZINC000009429849 569533772 /nfs/dbraw/zinc/53/37/72/569533772.db2.gz KWGTVODLZUDOMP-URWABEEQSA-N 0 0 434.564 2.259 50 10 IECARN Cn1c(-c2ccccc2)cnc1SCC(=O)N(C[C@H]1CCCO1)[C@H]1CCS(=O)(=O)C1 ZINC000009715315 569563125 /nfs/dbraw/zinc/56/31/25/569563125.db2.gz IMSNFSFLZPHBQB-ZWKOTPCHSA-N 0 0 449.598 2.374 50 10 IECARN Cc1cc(C(=O)CSc2nnnn2C2CC2)c(C)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000009717104 569563266 /nfs/dbraw/zinc/56/32/66/569563266.db2.gz PKLVCCPVZLQUGS-UHFFFAOYSA-N 0 0 432.531 2.038 50 10 IECARN CN(C)c1ccc([C@@H](CNC(=O)C(=O)NC[C@@H]2CCCO2)N2CCc3ccccc32)cc1 ZINC000010188416 569578856 /nfs/dbraw/zinc/57/88/56/569578856.db2.gz XJISUBFOYGVWIT-JTHBVZDNSA-N 0 0 436.556 2.268 50 10 IECARN CC(C)NC(=O)CCCN(C)S(=O)(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000010383332 569581731 /nfs/dbraw/zinc/58/17/31/569581731.db2.gz LHELWIORFXIGFT-UHFFFAOYSA-N 0 0 428.510 2.387 50 10 IECARN COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)c3ccc(C)c(C)c3)CC2)cc1 ZINC000009570063 132235525 /nfs/dbraw/zinc/23/55/25/132235525.db2.gz UZQLRPJXSMNICX-UHFFFAOYSA-N 0 0 431.558 2.194 50 10 IECARN COc1ccc(N2CCN(S(=O)(=O)c3cc4c5c(c3)CCC(=O)N5CCC4)CC2)cc1 ZINC000009708746 132237066 /nfs/dbraw/zinc/23/70/66/132237066.db2.gz KCWBUWWTRMRPJP-UHFFFAOYSA-N 0 0 441.553 2.432 50 10 IECARN CNS(=O)(=O)c1ccc(CCC(=O)N(C)Cc2ccc(N3CCOCC3)cc2)cc1 ZINC000010907293 132336653 /nfs/dbraw/zinc/33/66/53/132336653.db2.gz OQFNMEPLCNIVTM-UHFFFAOYSA-N 0 0 431.558 2.023 50 10 IECARN CCNc1nc2nnc(SCC(=O)Nc3ccc(NC(C)=O)cc3)n2c(NCC)n1 ZINC000016689848 520360102 /nfs/dbraw/zinc/36/01/02/520360102.db2.gz CGHNGKOPMLDOQA-UHFFFAOYSA-N 0 0 429.510 2.072 50 10 IECARN CCOc1ccccc1[C@H]1CC(=O)NC(NC(=O)c2cc(OC)c(OC)c(OC)c2)=N1 ZINC000020924926 521590900 /nfs/dbraw/zinc/59/09/00/521590900.db2.gz QWRMQNHQNZGTSU-OAHLLOKOSA-N 0 0 427.457 2.458 50 10 IECARN CCc1ccccc1NC(=O)C(=O)NC[C@H](c1ccc2c(c1)CCN2C)N1CCOCC1 ZINC000022734094 521856851 /nfs/dbraw/zinc/85/68/51/521856851.db2.gz UWTSFYSWUKMSMT-HSZRJFAPSA-N 0 0 436.556 2.370 50 10 IECARN CN(C)c1ccc([C@H](CNS(=O)(=O)c2cccc([N+](=O)[O-])c2)N2CCOCC2)cc1 ZINC000022665995 522250323 /nfs/dbraw/zinc/25/03/23/522250323.db2.gz PZWULXFGTIASOH-FQEVSTJZSA-N 0 0 434.518 2.013 50 10 IECARN COCCN1C(=O)/C(=C\c2c(NC[C@@H]3CCCO3)nc3ccccn3c2=O)SC1=S ZINC000033436479 523787637 /nfs/dbraw/zinc/78/76/37/523787637.db2.gz PRQKUVRPDFXPBM-JMRXEAOASA-N 0 0 446.554 2.133 50 10 IECARN CN(C(=O)CCN1C(=O)/C(=C\c2cccc(F)c2)SC1=S)[C@@H]1CCS(=O)(=O)C1 ZINC000033543180 523802339 /nfs/dbraw/zinc/80/23/39/523802339.db2.gz ZVYKZOHDKLSVGF-MFYHJKBNSA-N 0 0 442.559 2.063 50 10 IECARN CCc1ccc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCN3C)N2CCOCC2)cc1 ZINC000022734100 523968219 /nfs/dbraw/zinc/96/82/19/523968219.db2.gz LYLVLHSKNOZVNA-HSZRJFAPSA-N 0 0 436.556 2.370 50 10 IECARN Cc1cc(C)cc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCN3C)N2CCOCC2)c1 ZINC000022733916 524416043 /nfs/dbraw/zinc/41/60/43/524416043.db2.gz HMDHRKPEXCMHAK-QHCPKHFHSA-N 0 0 436.556 2.424 50 10 IECARN Cc1cc(F)ccc1S(=O)(=O)NC[C@@H](c1ccc2c(c1)CCN2C)N1CCOCC1 ZINC000022735749 524999913 /nfs/dbraw/zinc/99/99/13/524999913.db2.gz UWWSAEIQQCOBLE-NRFANRHFSA-N 0 0 433.549 2.478 50 10 IECARN O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000012656201 526721449 /nfs/dbraw/zinc/72/14/49/526721449.db2.gz COQPRKOCIVYLMB-UHFFFAOYSA-N 0 0 446.440 2.245 50 10 IECARN NC(=O)c1ccc(NC(=O)COC(=O)c2cccc3c2C(=O)c2ccccc2C3=O)cc1 ZINC000012563788 527060949 /nfs/dbraw/zinc/06/09/49/527060949.db2.gz LGCNKGGTUDIQRP-UHFFFAOYSA-N 0 0 428.400 2.356 50 10 IECARN COc1ccc(N2CCN(C(=O)CCCCn3c(=O)[nH]c4ccsc4c3=O)CC2)cc1 ZINC000002688798 536679593 /nfs/dbraw/zinc/67/95/93/536679593.db2.gz QOSMBLKSKMBPJS-UHFFFAOYSA-N 0 0 442.541 2.279 50 10 IECARN COc1ccc(N2CCN(C(=O)CN(c3cccc(Cl)c3)S(C)(=O)=O)CC2)cc1 ZINC000000916467 536680896 /nfs/dbraw/zinc/68/08/96/536680896.db2.gz TUIMBVFPCZILEM-UHFFFAOYSA-N 0 0 437.949 2.463 50 10 IECARN COc1ccc(N2CCN(C(=O)CN(c3c(C)cccc3C)S(C)(=O)=O)CC2)cc1 ZINC000000916544 536681129 /nfs/dbraw/zinc/68/11/29/536681129.db2.gz ZFTXYBKWPBCUIW-UHFFFAOYSA-N 0 0 431.558 2.427 50 10 IECARN COc1ccc(N2CCN(C(=O)[C@H](C)NS(=O)(=O)c3ccc(Cl)cc3)CC2)cc1 ZINC000009491814 536687409 /nfs/dbraw/zinc/68/74/09/536687409.db2.gz MNGAAOFALZCXGH-HNNXBMFYSA-N 0 0 437.949 2.364 50 10 IECARN COc1ccc(N([C@@H](C)C(=O)N2CCN(c3ccc(OC)cc3)CC2)S(C)(=O)=O)cc1 ZINC000000681205 555537421 /nfs/dbraw/zinc/53/74/21/555537421.db2.gz REMMGZUMOFLKGQ-KRWDZBQOSA-N 0 0 447.557 2.207 50 10 IECARN CCOc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc(I)c1OC ZINC000000993889 555598078 /nfs/dbraw/zinc/59/80/78/555598078.db2.gz BCPDZDLLDFDBMK-UHFFFAOYSA-N 0 0 444.225 2.132 50 10 IECARN CCN1C(=O)C(=Cc2ccc(O)c(I)c2)C(=O)N(CC)C1=S ZINC000001148392 555654963 /nfs/dbraw/zinc/65/49/63/555654963.db2.gz NEYOJPYOMGZROX-UHFFFAOYSA-N 0 0 430.267 2.376 50 10 IECARN CCCN1C(=O)/C(=C\c2c(=O)n3cc(C)ccc3nc2N2CCN(C)CC2)SC1=S ZINC000034792339 555916639 /nfs/dbraw/zinc/91/66/39/555916639.db2.gz KURWVKFBWRDCKJ-FOWTUZBSSA-N 0 0 443.598 2.366 50 10 IECARN COc1ccccc1OCC(=O)N(Cc1ccc(N(C)C)cc1)[C@@H]1CCS(=O)(=O)C1 ZINC000004030074 555953552 /nfs/dbraw/zinc/95/35/52/555953552.db2.gz GDUOUTACDKELPR-LJQANCHMSA-N 0 0 432.542 2.356 50 10 IECARN CN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2NCCCn2ccnc2)SC1=S ZINC000006198630 556080700 /nfs/dbraw/zinc/08/07/00/556080700.db2.gz QEBRNSHOACLTSO-KAMYIIQDSA-N 0 0 426.527 2.224 50 10 IECARN COCCN1C(=O)/C(=C/c2c(=O)n3cccc(C)c3nc2N2CCCC2)SC1=S ZINC000002365462 556084147 /nfs/dbraw/zinc/08/41/47/556084147.db2.gz BRXHRIVURTXIRQ-QINSGFPZSA-N 0 0 430.555 2.451 50 10 IECARN COC(=O)C1=C(C(=O)OC)SC(=Cc2c(C=O)nnn2-c2ccc([N+](=O)[O-])cc2)S1 ZINC000008448396 556180465 /nfs/dbraw/zinc/18/04/65/556180465.db2.gz JOCLXAQAVXVGES-UHFFFAOYSA-N 0 0 448.438 2.324 50 10 IECARN COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(C)C)cc3)c(=O)n2[C@H]1c1ccccc1 ZINC000008934634 556235141 /nfs/dbraw/zinc/23/51/41/556235141.db2.gz WLEVDLFACFPJIK-CURYZJDOSA-N 0 0 433.533 2.474 50 10 IECARN CC(=O)Nc1ccc(NC(C)=O)c2c1C(=O)c1c(NC(C)=O)ccc(NC(C)=O)c1C2=O ZINC000009065366 556244566 /nfs/dbraw/zinc/24/45/66/556244566.db2.gz JKROPTLEJMMOMZ-UHFFFAOYSA-N 0 0 436.424 2.296 50 10 IECARN CN(C)c1ccc([C@H]2CC(c3cccc(NS(C)(=O)=O)c3)=NN2S(C)(=O)=O)cc1 ZINC000009382214 556287544 /nfs/dbraw/zinc/28/75/44/556287544.db2.gz FTNCSVSAQWHUNN-LJQANCHMSA-N 0 0 436.559 2.235 50 10 IECARN CC(C)C[C@]1(C(=O)[O-])[NH2+][C@H](c2ccc(O)cc2O)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 ZINC000015240100 556513287 /nfs/dbraw/zinc/51/32/87/556513287.db2.gz OEIHHDMEOYINQS-SMOZNVCYSA-N 0 0 438.480 2.413 50 10 IECARN CCCCN1C(=O)C(=CNc2c3ccc(OC)cc3[nH]c2C(=O)OC)C(=O)NC1=S ZINC000013570099 556521636 /nfs/dbraw/zinc/52/16/36/556521636.db2.gz QYSLUKHCMOJODZ-RAXLEYEMSA-N 0 0 430.486 2.302 50 10 IECARN CN(C(=O)CN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)[C@H]1CCS(=O)(=O)C1 ZINC000013573681 556524106 /nfs/dbraw/zinc/52/41/06/556524106.db2.gz SJJWVMIAGVCTHM-QENILXLESA-N 0 0 444.987 2.187 50 10 IECARN O=C(NCc1ccc(N2CCOCC2)cc1)C1CCN(S(=O)(=O)c2cccs2)CC1 ZINC000038753762 556616792 /nfs/dbraw/zinc/61/67/92/556616792.db2.gz MCULQUKPLHFUEB-UHFFFAOYSA-N 0 0 449.598 2.302 50 10 IECARN CCNc1nc2nnc(SCC(=O)Nc3ccc(C(=O)OCC)cc3)n2c(NCC)n1 ZINC000016689842 556627317 /nfs/dbraw/zinc/62/73/17/556627317.db2.gz FNJWOTQQAHMFNY-UHFFFAOYSA-N 0 0 444.521 2.290 50 10 IECARN O=C1/C(=C/c2c(=O)n3ccccc3nc2SCCO)SC(=S)N1C[C@@H]1CCCO1 ZINC000016713520 556630488 /nfs/dbraw/zinc/63/04/88/556630488.db2.gz JOCCJEDQVNJFEO-GVIGZQTCSA-N 0 0 449.579 2.159 50 10 IECARN Cc1nn(C)c2ncc(S(=O)(=O)Nc3ccc(NS(C)(=O)=O)c(Cl)c3)cc12 ZINC000060353817 556730644 /nfs/dbraw/zinc/73/06/44/556730644.db2.gz JHGWZQDKZREIGB-UHFFFAOYSA-N 0 0 429.911 2.102 50 10 IECARN O=C(NCc1ccc(N2CCCC2)cc1)c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000065356365 556833851 /nfs/dbraw/zinc/83/38/51/556833851.db2.gz CADPTZNFURVIAH-UHFFFAOYSA-N 0 0 429.542 2.238 50 10 IECARN CN(C)c1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)NCCCN2CCOCC2)cc1 ZINC000020103069 556980670 /nfs/dbraw/zinc/98/06/70/556980670.db2.gz DRYCIULIVDEOQZ-NMWGTECJSA-N 0 0 436.556 2.362 50 10 IECARN CCOC(=O)c1c(C)c(C(=O)OC(C)(C)C)sc1NC=C1C(=O)NC(=S)NC1=O ZINC000017297261 557047107 /nfs/dbraw/zinc/04/71/07/557047107.db2.gz AZLXQGPRJFXULI-UHFFFAOYSA-N 0 0 439.515 2.015 50 10 IECARN CCc1cc2c(C)cc(=O)oc2c(C[NH+]2CCN(CC(=O)N3CCCCC3)CC2)c1[O-] ZINC000022934626 557052010 /nfs/dbraw/zinc/05/20/10/557052010.db2.gz JUWOECCQROFFDZ-UHFFFAOYSA-N 0 0 427.545 2.500 50 10 IECARN COC(=O)COc1cc(Br)c(C=C2C(=O)NC(=S)N(C)C2=O)cc1OC ZINC000033333059 557117941 /nfs/dbraw/zinc/11/79/41/557117941.db2.gz PRPYVLIHLPGREP-WTKPLQERSA-N 0 0 443.275 2.106 50 10 IECARN CCOC(=O)N1CC[NH+](Cc2c([O-])c(C(=O)N3CCOCC3)cc3ccccc32)CC1 ZINC000023819897 557119044 /nfs/dbraw/zinc/11/90/44/557119044.db2.gz CUPBIDXHPSEYLD-UHFFFAOYSA-N 0 0 427.501 2.292 50 10 IECARN COc1ccc2c3c(n(CCS(=O)(=O)N(C)C)c(=O)c2c1OC)-c1ccccc1C3=O ZINC000604406008 557239716 /nfs/dbraw/zinc/23/97/16/557239716.db2.gz XOQWBSNQQASCOW-UHFFFAOYSA-N 0 0 442.493 2.122 50 10 biogenic IECARN O=C1/C(=C\N2CCN(Cc3ccc4c(c3)OCO4)CC2)SC(=S)N1C[C@H]1CCCO1 ZINC000101483285 557287925 /nfs/dbraw/zinc/28/79/25/557287925.db2.gz WQYSHHVCGHXWTG-CXDFQFJYSA-N 0 0 447.582 2.414 50 10 IECARN CN1CCc2cc([C@@H](CNC(=O)C(=O)Nc3ccccc3Cl)N3CCOCC3)ccc21 ZINC000023857624 557376686 /nfs/dbraw/zinc/37/66/86/557376686.db2.gz UJEIYGHXCZIGDR-OAQYLSRUSA-N 0 0 442.947 2.461 50 10 IECARN COCCN1C(=O)/C(=C\c2c(NC[C@H]3CCCO3)nc3ccccn3c2=O)SC1=S ZINC000033436480 557397651 /nfs/dbraw/zinc/39/76/51/557397651.db2.gz PRQKUVRPDFXPBM-WDGDVPDHSA-N 0 0 446.554 2.133 50 10 IECARN CCCCN1C(=O)[N-]C(=O)C(=CNC[C@@H]2c3c(cc4c(c3OC)OCO4)CCN2C)C1=O ZINC000103089602 557417172 /nfs/dbraw/zinc/41/71/72/557417172.db2.gz DUZRJVRGWPLIEY-YVGNARHYSA-N 0 0 444.488 2.145 50 10 IECARN O=C([O-])[C@@H]1[NH2+][C@H](c2cc(Br)ccc2O)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]12 ZINC000106937967 557534102 /nfs/dbraw/zinc/53/41/02/557534102.db2.gz SRLOIPDJEPYJRI-CAOSSQGBSA-N 0 0 449.232 2.197 50 10 IECARN COc1cc(C(=O)NN2C(=O)/C(=C3\C(=O)Nc4ccccc43)SC2=S)ccc1O ZINC000001776024 562924677 /nfs/dbraw/zinc/92/46/77/562924677.db2.gz VTZBKVYVWQEIAM-CCEZHUSRSA-N 0 0 427.463 2.269 50 10 IECARN CCN(C(=O)COC(=O)c1cc(C)n(-c2ccc(F)cc2)c1C)[C@@H]1CCS(=O)(=O)C1 ZINC000004057846 562941385 /nfs/dbraw/zinc/94/13/85/562941385.db2.gz RQXMHEQTULNDIS-GOSISDBHSA-N 0 0 436.505 2.426 50 10 IECARN COc1cc(-c2nnc3s/c(=C\c4ccc(N(C)C)cc4)c(=O)n32)cc(OC)c1OC ZINC000003641671 568752406 /nfs/dbraw/zinc/75/24/06/568752406.db2.gz HQWDOYHACMVGLV-ZDLGFXPLSA-N 0 0 438.509 2.458 50 10 IECARN COc1cc(C(=O)NN2C(=O)/C(=C3/C(=O)Nc4ccccc43)SC2=S)ccc1O ZINC000001776025 568906550 /nfs/dbraw/zinc/90/65/50/568906550.db2.gz VTZBKVYVWQEIAM-PFONDFGASA-N 0 0 427.463 2.269 50 10 IECARN COc1ccc(S(=O)(=O)CCc2noc(C(=O)NCc3ccc(N(C)C)cc3)n2)cc1 ZINC000065117674 569108492 /nfs/dbraw/zinc/10/84/92/569108492.db2.gz WSWXNGSGQNCSDI-UHFFFAOYSA-N 0 0 444.513 2.091 50 10 IECARN C[C@H](C(=O)N[C@@H]1C=CS(=O)(=O)C1)N1C(=O)/C(=C\c2ccc(Cl)cc2)SC1=S ZINC000036589791 569121150 /nfs/dbraw/zinc/12/11/50/569121150.db2.gz LWRYXBSUBVADPG-KWTWYFBESA-N 0 0 442.971 2.357 50 10 IECARN C[C@@H](C(=O)N(C)[C@H]1CCS(=O)(=O)C1)N1C(=O)/C(=C\c2cccc(F)c2)SC1=S ZINC000036594957 569121346 /nfs/dbraw/zinc/12/13/46/569121346.db2.gz MGCXBLGANYGANY-RVGQMOEISA-N 0 0 442.559 2.061 50 10 IECARN CCN1C(=O)/C(=C/c2c(C)c3cc4c5c(c3oc2=O)CCCN5CCC4)C(=O)NC1=S ZINC000002154027 569187438 /nfs/dbraw/zinc/18/74/38/569187438.db2.gz FDTAWLVUSFQGGJ-GZTJUZNOSA-N 0 0 437.521 2.447 50 10 biogenic IECARN COCCCN1C(=O)/C(=C/c2c(NCCCO)nc3c(C)cccn3c2=O)SC1=S ZINC000002244454 569213856 /nfs/dbraw/zinc/21/38/56/569213856.db2.gz IALIDRVZIVHLMH-QINSGFPZSA-N 0 0 448.570 2.035 50 10 IECARN COCCCNc1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(CCOC)C1=O ZINC000002358154 569286027 /nfs/dbraw/zinc/28/60/27/569286027.db2.gz LKCJGLCFZPFWKA-QINSGFPZSA-N 0 0 448.570 2.299 50 10 IECARN CCOc1cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(=O)(=O)CC(C)C)ccc1O ZINC000020207027 569355887 /nfs/dbraw/zinc/35/58/87/569355887.db2.gz HBAHXOLIKIIKGH-AQINLTQESA-N 0 0 436.515 2.438 50 10 IECARN COc1ccc(C)cc1-n1cccc1/C=C1/C(=N)N2C(=NC1=O)SN=C2S(C)(=O)=O ZINC000020211446 569356255 /nfs/dbraw/zinc/35/62/55/569356255.db2.gz OWIWHXGYRQGEEO-WMQSWVATSA-N 0 0 443.510 2.416 50 10 IECARN Cc1nn2c(nc(COc3ccc(/C=C4\C(=N)N5OC(C)=CC5=NC4=O)cc3)cc2=O)s1 ZINC000020332123 569360896 /nfs/dbraw/zinc/36/08/96/569360896.db2.gz ZEIGFAXQHLXTRH-FYVIMBDTSA-N 0 0 448.464 2.489 50 10 IECARN COc1ccc(N2CCN([C@@H](CNC(=O)C(=O)NCCC(C)C)c3ccco3)CC2)cc1 ZINC000056945983 569428139 /nfs/dbraw/zinc/42/81/39/569428139.db2.gz GOSVZYRXPFIFSQ-NRFANRHFSA-N 0 0 442.560 2.430 50 10 IECARN COc1ccc(N2CCN([C@@H](CNC(=O)C(=O)NCC(C)C)c3ccco3)CC2)cc1 ZINC000056946238 569428183 /nfs/dbraw/zinc/42/81/83/569428183.db2.gz HEYLUGNKCYUQKM-FQEVSTJZSA-N 0 0 428.533 2.040 50 10 IECARN COc1ccc(N2CCN(CCNC(=O)c3ccc(OC)c(OC)c3OC)CC2)cc1 ZINC000056997199 569428786 /nfs/dbraw/zinc/42/87/86/569428786.db2.gz PENJTLJCZQJHHF-UHFFFAOYSA-N 0 0 429.517 2.273 50 10 IECARN COc1ccc(N2CCN(CCNC(=O)C(=O)Nc3cc(Cl)ccc3OC)CC2)cc1 ZINC000056997814 569428802 /nfs/dbraw/zinc/42/88/02/569428802.db2.gz KMSUDAQFGOCSES-UHFFFAOYSA-N 0 0 446.935 2.234 50 10 IECARN COc1ccc(-c2c3c(c4n2CCO[C@H]4c2ccc(O)c(O)c2)n(C)c(=O)n(C)c3=O)cc1 ZINC000008995469 569495614 /nfs/dbraw/zinc/49/56/14/569495614.db2.gz QRBWMFIKWRFQBR-QFIPXVFZSA-N 0 0 449.463 2.245 50 10 IECARN CCOC(=O)c1c(C)n(C)c2ccc(OC)c(NC=C3C(=O)N(C)C(=O)N(C)C3=O)c21 ZINC000009302919 569520969 /nfs/dbraw/zinc/52/09/69/569520969.db2.gz DXCIJAPAISMOGO-UHFFFAOYSA-N 0 0 428.445 2.018 50 10 IECARN C[C@H](C(=O)N[C@@H]1C=CS(=O)(=O)C1)N1C(=O)/C(=C/c2ccccc2Cl)SC1=S ZINC000009348297 569524428 /nfs/dbraw/zinc/52/44/28/569524428.db2.gz QZQTWQGURVLFCJ-KMDONFRSSA-N 0 0 442.971 2.357 50 10 IECARN Cn1c(-c2ccccc2)cnc1SCC(=O)N(C[C@H]1CCCO1)[C@@H]1CCS(=O)(=O)C1 ZINC000009715302 569563112 /nfs/dbraw/zinc/56/31/12/569563112.db2.gz IMSNFSFLZPHBQB-QZTJIDSGSA-N 0 0 449.598 2.374 50 10 IECARN COc1cccc([C@@H]2[NH2+][C@](C)(C(=O)[O-])[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@H]23)c1O ZINC000009971941 569576353 /nfs/dbraw/zinc/57/63/53/569576353.db2.gz PFTNSCOIHWRMNH-YJXLLHPSSA-N 0 0 430.844 2.348 50 10 IECARN CCc1ccccc1N(CC(=O)N1CCN(c2ccc(OC)cc2)CC1)S(C)(=O)=O ZINC000000916364 132234000 /nfs/dbraw/zinc/23/40/00/132234000.db2.gz NHNMAWZORVMCHB-UHFFFAOYSA-N 0 0 431.558 2.372 50 10 IECARN CCCC(CCC)C(=O)NCCS(=O)(=O)N1CCN(c2ccc(OC)cc2)CC1 ZINC000009570048 132235513 /nfs/dbraw/zinc/23/55/13/132235513.db2.gz VHPBUSBTTFSNFF-UHFFFAOYSA-N 0 0 425.595 2.480 50 10 IECARN COc1ccc(N2CCN(S(=O)(=O)c3cc4c(cc3C)N(C(C)=O)CCO4)CC2)cc1 ZINC000009439857 132317820 /nfs/dbraw/zinc/31/78/20/132317820.db2.gz UHQPXEGBJSRPMM-UHFFFAOYSA-N 0 0 445.541 2.260 50 10 IECARN CCN(CC(=O)N1CCN(c2ccc(OC)cc2)CC1)S(=O)(=O)c1ccc(C)cc1 ZINC000012650737 520315859 /nfs/dbraw/zinc/31/58/59/520315859.db2.gz JJIORGXPUHSIDZ-UHFFFAOYSA-N 0 0 431.558 2.363 50 10 IECARN CCOc1ccc(S(=O)(=O)N2CCN=C2N2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000035483303 521197080 /nfs/dbraw/zinc/19/70/80/521197080.db2.gz CCXRYXNSIKGSRF-UHFFFAOYSA-N 0 0 444.557 2.276 50 10 IECARN CN(C)c1ccc(CNC(=O)CCc2nc3cc(S(=O)(=O)N(C)C)ccc3n2C)cc1 ZINC000015134976 522188539 /nfs/dbraw/zinc/18/85/39/522188539.db2.gz LVVIMHHPZNADGQ-UHFFFAOYSA-N 0 0 443.573 2.139 50 10 IECARN CN(C)c1ccc([C@@H](CNS(=O)(=O)c2ccccc2[N+](=O)[O-])N2CCOCC2)cc1 ZINC000022665982 522243762 /nfs/dbraw/zinc/24/37/62/522243762.db2.gz GTXIAOMGSXITNX-LJQANCHMSA-N 0 0 434.518 2.013 50 10 IECARN CN(C)c1ccc([C@@H](CNS(=O)(=O)c2cc(F)ccc2F)N2CCOCC2)cc1 ZINC000020604070 522246066 /nfs/dbraw/zinc/24/60/66/522246066.db2.gz BXHLKDMKGUJNKN-LJQANCHMSA-N 0 0 425.501 2.383 50 10 IECARN COc1ccc(-c2cc3ccc([O-])c(C[NH+]4CCN(CCO)CC4)c3oc2=O)cc1OC ZINC000020605095 523120902 /nfs/dbraw/zinc/12/09/02/523120902.db2.gz ZWNGWUYEAVLYPK-UHFFFAOYSA-N 0 0 440.496 2.293 50 10 biogenic IECARN CN1CCc2cc([C@H](CNC(=O)C(=O)Nc3ccc(F)cc3F)N3CCOCC3)ccc21 ZINC000022734031 523999616 /nfs/dbraw/zinc/99/96/16/523999616.db2.gz GUWJJHJNVJFUQW-NRFANRHFSA-N 0 0 444.482 2.085 50 10 IECARN COc1ccc(N2CCN(C(=O)c3[nH]c(C)c(S(=O)(=O)N4CCCC4)c3C)CC2)cc1 ZINC000035480365 524417265 /nfs/dbraw/zinc/41/72/65/524417265.db2.gz WXUMYKLWFJUPEH-UHFFFAOYSA-N 0 0 446.573 2.387 50 10 IECARN Cc1nn(C)c(Cl)c1C=CC(=O)N(CC(C)C)c1c(N)n(CC(C)C)c(=O)[nH]c1=O ZINC000021302651 527663997 /nfs/dbraw/zinc/66/39/97/527663997.db2.gz JFKAGQXXEBJEDA-BQYQJAHWSA-N 0 0 436.944 2.173 50 10 IECARN COc1ccc(N2CCN(C(=O)[C@H]3CCCN(S(=O)(=O)c4ccccc4)C3)CC2)cc1 ZINC000009422627 536687110 /nfs/dbraw/zinc/68/71/10/536687110.db2.gz XIIICCLSJHJTNS-IBGZPJMESA-N 0 0 443.569 2.445 50 10 IECARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccoc3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1 ZINC000000648210 555521677 /nfs/dbraw/zinc/52/16/77/555521677.db2.gz MKGKZMADTNFADF-JKALPCAWSA-N 0 0 437.521 2.457 50 10 IECARN COc1ccc(N([C@H](C)C(=O)N2CCN(c3ccc(OC)cc3)CC2)S(C)(=O)=O)cc1 ZINC000000681206 555537459 /nfs/dbraw/zinc/53/74/59/555537459.db2.gz REMMGZUMOFLKGQ-QGZVFWFLSA-N 0 0 447.557 2.207 50 10 IECARN CCOc1c(I)cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc1OC ZINC000001184759 555673362 /nfs/dbraw/zinc/67/33/62/555673362.db2.gz WTKDEEJNVPLNBU-UHFFFAOYSA-N 0 0 444.225 2.132 50 10 IECARN COc1cc(C=C2C(=O)NC(=S)N(C)C2=O)ccc1OCC(=O)Nc1ccc(F)cc1 ZINC000001407307 555693705 /nfs/dbraw/zinc/69/37/05/555693705.db2.gz GSYPIMMAFJYLMT-OQLLNIDSSA-N 0 0 443.456 2.108 50 10 IECARN Cc1cccn2c(=O)c(/C=C3\SC(=S)N(Cc4ccco4)C3=O)c(NCCO)nc12 ZINC000002338597 555769915 /nfs/dbraw/zinc/76/99/15/555769915.db2.gz LGZXTURGEFDION-GDNBJRDFSA-N 0 0 442.522 2.402 50 10 IECARN Cc1cc(C(=O)NC2CCN(S(C)(=O)=O)CC2)c(C)n1-c1ccc2c(c1)OCCO2 ZINC000032771092 556334771 /nfs/dbraw/zinc/33/47/71/556334771.db2.gz BMIHLNNIJSNJED-UHFFFAOYSA-N 0 0 433.530 2.019 50 10 IECARN CCN(CC)c1ccc([C@H]2NC(=O)N([C@@H]3CCS(=O)(=O)C3)C(C)=C2C(=O)OC)cc1 ZINC000032665993 556417311 /nfs/dbraw/zinc/41/73/11/556417311.db2.gz QIDYJQSQKNXSLJ-IEBWSBKVSA-N 0 0 435.546 2.233 50 10 IECARN CCN(CC)c1ccc([C@@H]2NC(=O)N([C@H]3CCS(=O)(=O)C3)C(C)=C2C(=O)OC)cc1 ZINC000032665994 556417315 /nfs/dbraw/zinc/41/73/15/556417315.db2.gz QIDYJQSQKNXSLJ-HKUYNNGSSA-N 0 0 435.546 2.233 50 10 IECARN COc1ccc(S(=O)(=O)Nc2ccc(NS(C)(=O)=O)c(Cl)c2)cc1NC(C)=O ZINC000013007766 556435102 /nfs/dbraw/zinc/43/51/02/556435102.db2.gz PQEPBDIDWPCQCK-UHFFFAOYSA-N 0 0 447.922 2.479 50 10 IECARN C[C@@H](C(=O)N(C)[C@@H]1CCS(=O)(=O)C1)N1C(=O)/C(=C/c2cccc(F)c2)SC1=S ZINC000013573124 556523480 /nfs/dbraw/zinc/52/34/80/556523480.db2.gz MGCXBLGANYGANY-GURCMLPQSA-N 0 0 442.559 2.061 50 10 IECARN COc1ccc(OCC(=O)N(Cc2ccc(N(C)C)cc2)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000016806245 556643929 /nfs/dbraw/zinc/64/39/29/556643929.db2.gz RKRJVMNIRTWBGT-IBGZPJMESA-N 0 0 432.542 2.356 50 10 IECARN CC1(C)OC(=O)C(=CN[C@H](Cc2ccccc2)C(=O)Nc2ccc([N+](=O)[O-])cc2)C(=O)O1 ZINC000100751484 556663901 /nfs/dbraw/zinc/66/39/01/556663901.db2.gz IWTSUGWNTGHYJS-GOSISDBHSA-N 0 0 439.424 2.454 50 10 IECARN COc1ccc(N2CCN(C(=O)CN3C(=O)N[C@]4(CCCc5ccccc54)C3=O)CC2)cc1 ZINC000003555644 556817684 /nfs/dbraw/zinc/81/76/84/556817684.db2.gz GOQUUGYGRAWTES-VWLOTQADSA-N 0 0 448.523 2.127 50 10 IECARN O=C(NCc1ccc(N2CCOCC2)cc1)c1cccc(S(=O)(=O)N2CCCC2)c1 ZINC000065356356 556833834 /nfs/dbraw/zinc/83/38/34/556833834.db2.gz VZRXMBYMPIBKEK-UHFFFAOYSA-N 0 0 429.542 2.238 50 10 IECARN Cc1ccc(NC(=O)C(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCOCC2)cc1F ZINC000022998951 556841483 /nfs/dbraw/zinc/84/14/83/556841483.db2.gz YFKDGUDJXIKRCF-OAQYLSRUSA-N 0 0 428.508 2.328 50 10 IECARN COCCn1c(CN2CCN(c3ccc(OC)cc3)CC2)cnc1S(=O)(=O)CC1CC1 ZINC000023338656 557085079 /nfs/dbraw/zinc/08/50/79/557085079.db2.gz AOMHYXLTFYGMTQ-UHFFFAOYSA-N 0 0 448.589 2.044 50 10 IECARN CCOCCCN1C(=O)/C(=C\c2c(NCCO)nc3ccc(C)cn3c2=O)SC1=S ZINC000033361459 557135239 /nfs/dbraw/zinc/13/52/39/557135239.db2.gz DOOSCWFEZTUNRD-RVDMUPIBSA-N 0 0 448.570 2.035 50 10 IECARN CC(C)NC(=O)N(C)CC(=O)N1N=C(c2cccn2C)C[C@@H]1c1ccc2c(c1)OCO2 ZINC000096206553 557182936 /nfs/dbraw/zinc/18/29/36/557182936.db2.gz SUMRKGVFHPDRPU-GOSISDBHSA-N 0 0 425.489 2.481 50 10 IECARN CC1=NN(c2ccc(Cl)cc2)C(=O)C1=CNc1ccc(S(=O)(=O)NCCO)cc1 ZINC000101148332 557262451 /nfs/dbraw/zinc/26/24/51/557262451.db2.gz VELDPSCFTXYAPD-LDADJPATSA-N 0 0 434.905 2.329 50 10 IECARN CC(NCc1ccc(S(N)(=O)=O)cc1)=C1C(C)=NN(c2ccc([N+](=O)[O-])cc2)C1=O ZINC000102642343 557363385 /nfs/dbraw/zinc/36/33/85/557363385.db2.gz KXLXPRDYSGFQGG-PDGQHHTCSA-N 0 0 429.458 2.029 50 10 IECARN C[C@H](C(=O)N(C)[C@@H]1CCS(=O)(=O)C1)N1C(=O)/C(=C\c2ccccc2F)SC1=S ZINC000033543216 557410209 /nfs/dbraw/zinc/41/02/09/557410209.db2.gz VIMCYODAGUHURN-RLYUOEPHSA-N 0 0 442.559 2.061 50 10 IECARN O=C([O-])[C@@H]1[NH2+][C@H](c2cc(Br)ccc2O)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12 ZINC000106550011 557530141 /nfs/dbraw/zinc/53/01/41/557530141.db2.gz PYSMFJVJBSZTJA-CAOSSQGBSA-N 0 0 431.242 2.058 50 10 IECARN CCN(C(=O)CN1C(=O)/C(=C/c2ccccc2F)SC1=S)[C@H]1CCS(=O)(=O)C1 ZINC000008972056 562966393 /nfs/dbraw/zinc/96/63/93/562966393.db2.gz YXNDWSOISUPLKA-GRRFOWRYSA-N 0 0 442.559 2.063 50 10 IECARN COc1ccc(N2CCN(Cc3cc(=O)c(OCC(=O)NC4CCCC4)co3)CC2)cc1 ZINC000056949821 563143036 /nfs/dbraw/zinc/14/30/36/563143036.db2.gz ORBWYSJPXDEUKA-UHFFFAOYSA-N 0 0 441.528 2.408 50 10 IECARN COc1ccc(-c2nn(-c3ccccc3)cc2C=C2C(=O)NC(=S)NC2=O)cc1OC ZINC000001178296 568735827 /nfs/dbraw/zinc/73/58/27/568735827.db2.gz RNYHZGRRCRTLKQ-UHFFFAOYSA-N 0 0 434.477 2.471 50 10 IECARN COc1ccc(N2CCN(CCNC(=O)Nc3cn(C)c(=O)c4ccccc34)CC2)cc1 ZINC000015680498 568806209 /nfs/dbraw/zinc/80/62/09/568806209.db2.gz RYOGQTAZYCFXMG-UHFFFAOYSA-N 0 0 435.528 2.491 50 10 IECARN O=C([O-])[C@@H]1[NH2+][C@H](c2cc(Br)ccc2O)[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]12 ZINC000226985569 568885578 /nfs/dbraw/zinc/88/55/78/568885578.db2.gz SRLOIPDJEPYJRI-KLHDSHLOSA-N 0 0 449.232 2.197 50 10 IECARN C[C@]1(C(=O)[O-])[NH2+][C@H](c2cc(Br)ccc2O)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 ZINC000247961915 568918838 /nfs/dbraw/zinc/91/88/38/568918838.db2.gz OUEZGDPEORRHDL-MFCZKXCZSA-N 0 0 445.269 2.448 50 10 IECARN Cc1cccn2c(=O)c(/C=C3/SC(=S)N(C)C3=O)c(N3C[C@@H](C)O[C@@H](C)C3)nc12 ZINC000027016612 568938018 /nfs/dbraw/zinc/93/80/18/568938018.db2.gz FGIVIHRGYBTBGM-BHSJKCHDSA-N 0 0 430.555 2.448 50 10 IECARN COc1ccc(O)c([C@@H]2[NH2+][C@](C)(C(=O)[O-])[C@@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@H]23)c1 ZINC000169697357 569076573 /nfs/dbraw/zinc/07/65/73/569076573.db2.gz UEGQDGLWFFLESP-JJDSTIRJSA-N 0 0 430.844 2.348 50 10 IECARN COc1cccc([C@@H]2[NH2+][C@](Cc3ccccc3)(C(=O)[O-])[C@@H]3C(=O)N(C(C)C)C(=O)[C@@H]23)c1O ZINC000169712793 569082214 /nfs/dbraw/zinc/08/22/14/569082214.db2.gz RLGWTPZWXAJVMW-RAZUEPIFSA-N 0 0 438.480 2.121 50 10 IECARN COc1ccc(N2CCN(Cc3cc(=O)c(OCC(=O)NCC(C)C)co3)CC2)cc1 ZINC000036367147 569087151 /nfs/dbraw/zinc/08/71/51/569087151.db2.gz HQDJTOVHCAGBHL-UHFFFAOYSA-N 0 0 429.517 2.122 50 10 IECARN Cn1cc2c(n1)nc(C(=O)NCc1ccc(N3CCCC3)cc1)nc2N1CCSCC1 ZINC000065284440 569130074 /nfs/dbraw/zinc/13/00/74/569130074.db2.gz LTOBVKFBKNIZSL-UHFFFAOYSA-N 0 0 437.573 2.447 50 10 IECARN Cc1c(C=C2C(=O)N(C)C(=S)N(C)C2=O)c(=O)oc2c1cc1c3c2CCCN3CCC1 ZINC000002145537 569186884 /nfs/dbraw/zinc/18/68/84/569186884.db2.gz PHGJYIOGJQBPGD-UHFFFAOYSA-N 0 0 437.521 2.399 50 10 biogenic IECARN Cc1ccc2nc(NCCOCCO)c(/C=C3\SC(=S)N(C(C)C)C3=O)c(=O)n2c1 ZINC000002363787 569287776 /nfs/dbraw/zinc/28/77/76/569287776.db2.gz DHJGWFFMRYZGMC-GDNBJRDFSA-N 0 0 448.570 2.033 50 10 IECARN CC[C@H](CO)Nc1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(CCOC)C1=O ZINC000002376674 569289461 /nfs/dbraw/zinc/28/94/61/569289461.db2.gz MKRDUZXIJLBSTP-NWFCWYBLSA-N 0 0 448.570 2.033 50 10 IECARN COc1ccc(N2CCN(C(=O)c3cc4c(nc5ccc(C)cn5c4=O)n3C)CC2)cc1 ZINC000096347354 569397261 /nfs/dbraw/zinc/39/72/61/569397261.db2.gz BAXYPACVYUVXKG-UHFFFAOYSA-N 0 0 431.496 2.466 50 10 IECARN COc1ccc(N2CCN([C@H](CNC(=O)C(=O)NCCC(C)C)c3ccco3)CC2)cc1 ZINC000056945994 569428154 /nfs/dbraw/zinc/42/81/54/569428154.db2.gz GOSVZYRXPFIFSQ-OAQYLSRUSA-N 0 0 442.560 2.430 50 10 IECARN COc1ccc(N2CCN(Cc3cc(=O)c(OCC(=O)N4CCCCC4)co3)CC2)cc1 ZINC000056949777 569428339 /nfs/dbraw/zinc/42/83/39/569428339.db2.gz PBHAYZWNWBNETI-UHFFFAOYSA-N 0 0 441.528 2.362 50 10 IECARN COc1ccc(N2CCN(CCNC(=O)C(=O)Nc3ccccc3SC)CC2)cc1 ZINC000056997790 569428800 /nfs/dbraw/zinc/42/88/00/569428800.db2.gz DZDDLEAPODBIBZ-UHFFFAOYSA-N 0 0 428.558 2.294 50 10 IECARN COc1ccc(N2CCN(CCNS(=O)(=O)c3ccc(OC)c(Cl)c3)CC2)cc1 ZINC000056997546 569428842 /nfs/dbraw/zinc/42/88/42/569428842.db2.gz BHSAEILRWQRLPH-UHFFFAOYSA-N 0 0 439.965 2.458 50 10 IECARN CCOc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OCCOc1ccc(OC)cc1 ZINC000002977321 569433606 /nfs/dbraw/zinc/43/36/06/569433606.db2.gz PDEBRBDEFPDHQK-UHFFFAOYSA-N 0 0 442.493 2.466 50 10 IECARN O=C(CN1C(=O)/C(=C/c2ccco2)SC1=S)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 ZINC000008791751 569476286 /nfs/dbraw/zinc/47/62/86/569476286.db2.gz SLRNLKYCVLLHLA-HBIPQXQFSA-N 0 0 441.534 2.288 50 10 biogenic IECARN COC(=O)c1ccc(/C=C2\SC(=S)N(CC(=O)NCCCn3ccnc3)C2=O)cc1 ZINC000009187674 569510414 /nfs/dbraw/zinc/51/04/14/569510414.db2.gz MZFDCBJLFAYTHD-WJDWOHSUSA-N 0 0 444.538 2.077 50 10 IECARN C[C@H](C(=O)N[C@H]1C=CS(=O)(=O)C1)N1C(=O)/C(=C/c2ccccc2Cl)SC1=S ZINC000009348294 569524474 /nfs/dbraw/zinc/52/44/74/569524474.db2.gz QZQTWQGURVLFCJ-LOOYKUIKSA-N 0 0 442.971 2.357 50 10 IECARN O=C(NCc1ccc(N2CCNC(=O)C2)cc1)[C@@H]1CCCN(C(=O)Nc2ccccc2)C1 ZINC000070019266 569528789 /nfs/dbraw/zinc/52/87/89/569528789.db2.gz NREKPAZNSLXEKV-LJQANCHMSA-N 0 0 435.528 2.183 50 10 IECARN COc1ccc(OC)c(/C=C2\SC(=S)N(CC(=O)NCCCn3ccnc3)C2=O)c1 ZINC000009421114 569532755 /nfs/dbraw/zinc/53/27/55/569532755.db2.gz BLZGUNRBQGRXBI-BOPFTXTBSA-N 0 0 446.554 2.308 50 10 IECARN O=C(CCCN1C(=O)/C(=C/c2cccs2)SC1=S)N[C@@H]1C=CS(=O)(=O)C1 ZINC000009429817 569533794 /nfs/dbraw/zinc/53/37/94/569533794.db2.gz BFFUHYPCNYJIBS-NASPGAHYSA-N 0 0 428.582 2.156 50 10 IECARN O=C([O-])[C@@H]1[NH2+][C@H](c2ccccc2O)[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]12 ZINC000009452309 569536529 /nfs/dbraw/zinc/53/65/29/569536529.db2.gz LAGMNMHQNKPYJG-QKPAOTATSA-N 0 0 431.242 2.058 50 10 IECARN CCOC(=O)C1=C(COC(=O)c2cccc3c2C(=O)c2ccccc2C3=O)NC(=O)N[C@@H]1C ZINC000009466676 569538260 /nfs/dbraw/zinc/53/82/60/569538260.db2.gz BZAXOZWGWABLGT-GFCCVEGCSA-N 0 0 448.431 2.137 50 10 IECARN Cc1ccccc1N1C(=O)C(=CNC(C)(CO)CO)C(=O)N(c2ccccc2C)C1=S ZINC000002301626 132251564 /nfs/dbraw/zinc/25/15/64/132251564.db2.gz PVSWCCIABZRVEF-UHFFFAOYSA-N 0 0 439.537 2.185 50 10 IECARN O=C1Nc2ccccc2/C1=c1/sc2n(c1=O)CN(c1ccc(OC(F)(F)F)cc1)CN=2 ZINC000009409540 132315960 /nfs/dbraw/zinc/31/59/60/132315960.db2.gz LKCPBTLMVXKASJ-NXVVXOECSA-N 0 0 446.410 2.014 50 10 IECARN COc1ccc(N2CCN(C(=O)[C@@H](C)NS(=O)(=O)/C=C/c3ccccc3)CC2)cc1 ZINC000009721705 132327700 /nfs/dbraw/zinc/32/77/00/132327700.db2.gz SEHOWKPJNAOTSM-XCMFGDQWSA-N 0 0 429.542 2.323 50 10 IECARN COc1ccc(N2CCN(C(=O)c3ccc4c(c3)CCCN4S(C)(=O)=O)CC2)cc1 ZINC000013580453 132350898 /nfs/dbraw/zinc/35/08/98/132350898.db2.gz VNUYKTYSVIHIIX-UHFFFAOYSA-N 0 0 429.542 2.370 50 10 IECARN CCNS(=O)(=O)c1ccc(CCC(=O)N2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000012412066 520050452 /nfs/dbraw/zinc/05/04/52/520050452.db2.gz AXKKRESHOVAKIE-UHFFFAOYSA-N 0 0 431.558 2.275 50 10 IECARN CCN(CC(=O)N1CCN(c2ccc(OC)cc2)CC1)S(=O)(=O)c1ccc(OC)cc1 ZINC000012650391 520314661 /nfs/dbraw/zinc/31/46/61/520314661.db2.gz VRLVGPRGJHIYGT-UHFFFAOYSA-N 0 0 447.557 2.063 50 10 IECARN CCN(CC)c1ccc(CN(C[C@@H]2CCCO2)C(=O)COC)c(OS(=O)(=O)CC)c1 ZINC000036008711 520891950 /nfs/dbraw/zinc/89/19/50/520891950.db2.gz GXJWKZKBERLPDG-IBGZPJMESA-N 0 0 442.578 2.415 50 10 IECARN CCc1ccccc1NC(=O)C(=O)NC[C@@H](c1ccc2c(c1)CCN2C)N1CCOCC1 ZINC000022734097 521857595 /nfs/dbraw/zinc/85/75/95/521857595.db2.gz UWTSFYSWUKMSMT-QHCPKHFHSA-N 0 0 436.556 2.370 50 10 IECARN CN(C)c1ccc(CNc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2[N+](=O)[O-])cc1 ZINC000012554435 522215785 /nfs/dbraw/zinc/21/57/85/522215785.db2.gz CRIIZKXLDBFDEO-UHFFFAOYSA-N 0 0 433.534 2.209 50 10 IECARN COCCN(CC(=O)N1N=C(c2cccn2C)C[C@H]1c1cc(OC)ccc1OC)C(C)=O ZINC000035963732 523653167 /nfs/dbraw/zinc/65/31/67/523653167.db2.gz PFXGWLDJJBUGLZ-NRFANRHFSA-N 0 0 442.516 2.215 50 10 IECARN COc1ccc(C2=NN(c3ccc(OC)cc3)C(=O)/C2=C(/C)NN2CCN(C)CC2)cc1 ZINC000012651855 523878093 /nfs/dbraw/zinc/87/80/93/523878093.db2.gz GKXNSKKMKMDCGN-XLNRJJMWSA-N 0 0 435.528 2.481 50 10 IECARN CN1CCc2cc([C@@H](CNS(=O)(=O)c3ccc(F)cc3F)N3CCOCC3)ccc21 ZINC000022735711 523998565 /nfs/dbraw/zinc/99/85/65/523998565.db2.gz UWLXURUZUWJVDL-HXUWFJFHSA-N 0 0 437.512 2.309 50 10 IECARN Cc1ccc(C)c(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCN3C)N2CCOCC2)c1 ZINC000013007346 524132084 /nfs/dbraw/zinc/13/20/84/524132084.db2.gz DLVFDZOBVDXDIP-HSZRJFAPSA-N 0 0 436.556 2.424 50 10 IECARN Cc1ccc(C)c(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCN3C)N2CCOCC2)c1 ZINC000013007349 524132828 /nfs/dbraw/zinc/13/28/28/524132828.db2.gz DLVFDZOBVDXDIP-QHCPKHFHSA-N 0 0 436.556 2.424 50 10 IECARN COc1ccc(N2CCN(C(=O)C[C@@H]3C(=O)NCCN3Cc3ccc(C)cc3)CC2)cc1 ZINC000012434989 524412367 /nfs/dbraw/zinc/41/23/67/524412367.db2.gz KFZKPVLRSPLKCA-HSZRJFAPSA-N 0 0 436.556 2.043 50 10 IECARN CS(=O)(=O)C1=NN2C(=NC(=O)/C(=C/c3ccc(-c4cccc([N+](=O)[O-])c4)o3)C2=N)S1 ZINC000020207676 525099980 /nfs/dbraw/zinc/09/99/80/525099980.db2.gz NWVOECMREFIBFJ-ZJMWYTODSA-N 0 0 445.438 2.476 50 10 IECARN Cc1cccn2c(=O)c(/C=C3/SC(=S)N(Cc4ccco4)C3=O)c(NCCO)nc12 ZINC000033361466 525454944 /nfs/dbraw/zinc/45/49/44/525454944.db2.gz LGZXTURGEFDION-XNTDXEJSSA-N 0 0 442.522 2.402 50 10 IECARN Nc1c(N2CCN(CCO)CC2)cc(NCc2ccco2)c2c1C(=O)c1ccccc1C2=O ZINC000020573641 527434955 /nfs/dbraw/zinc/43/49/55/527434955.db2.gz QTKOHKMYLQTQRL-UHFFFAOYSA-N 0 0 446.507 2.364 50 10 IECARN CCc1nn(CC(=O)N2CCN(c3ccc(OC)cc3)CC2)c(=O)c2cc3occc3n21 ZINC000008964952 535838125 /nfs/dbraw/zinc/83/81/25/535838125.db2.gz ZCWAJBUWXPYCHZ-UHFFFAOYSA-N 0 0 435.484 2.162 50 10 IECARN COc1ccc(N2CCN(C(=O)Cn3ncc4c5ccccc5n(C)c4c3=O)CC2)cc1 ZINC000008932964 536684695 /nfs/dbraw/zinc/68/46/95/536684695.db2.gz AVRUHCVPPVYARX-UHFFFAOYSA-N 0 0 431.496 2.246 50 10 IECARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccoc3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1 ZINC000000648207 555521699 /nfs/dbraw/zinc/52/16/99/555521699.db2.gz MKGKZMADTNFADF-SQWSFHKJSA-N 0 0 437.521 2.457 50 10 IECARN O=C(CN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S)NN1CCOCC1 ZINC000001218130 555684816 /nfs/dbraw/zinc/68/48/16/555684816.db2.gz JDSQCGOJTKJYNB-LCYFTJDESA-N 0 0 442.360 2.014 50 10 IECARN O=C1/C(=C/c2c(=O)n3ccccc3nc2NCCO)SC(=S)N1Cc1ccco1 ZINC000002286683 555765601 /nfs/dbraw/zinc/76/56/01/555765601.db2.gz WSACRMYTMAYKCV-UVTDQMKNSA-N 0 0 428.495 2.093 50 10 IECARN CN(C)c1ccc(CN(C(=O)[C@H]2COc3ccccc3O2)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000004313006 555985314 /nfs/dbraw/zinc/98/53/14/555985314.db2.gz YCPQPVTUKBLFGX-WIYYLYMNSA-N 0 0 430.526 2.108 50 10 IECARN COc1ccc2cc(/C=C3/SC(=S)N(CCCN4CCOCC4)C3=O)c(=O)[nH]c2c1 ZINC000013688698 556278382 /nfs/dbraw/zinc/27/83/82/556278382.db2.gz NNXOTIULISFCND-LDADJPATSA-N 0 0 445.566 2.460 50 10 IECARN COc1cccc([C@@H]2[NH2+][C@](Cc3ccccc3)(C(=O)[O-])[C@H]3C(=O)N(C(C)C)C(=O)[C@H]23)c1O ZINC000015277601 556514975 /nfs/dbraw/zinc/51/49/75/556514975.db2.gz RLGWTPZWXAJVMW-YDLHNXBPSA-N 0 0 438.480 2.121 50 10 IECARN O=C(CCN1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S)N[C@H]1C=CS(=O)(=O)C1 ZINC000013575106 556525291 /nfs/dbraw/zinc/52/52/91/556525291.db2.gz BLVBLAAPSUBWKO-GFAPJHNFSA-N 0 0 442.971 2.358 50 10 IECARN Cc1cc(C(=O)OCC(=O)N(C2CC2)[C@@H]2CCS(=O)(=O)C2)c(C)n1-c1ccccc1 ZINC000016685166 556625502 /nfs/dbraw/zinc/62/55/02/556625502.db2.gz MIYSAYOLQAYDCF-LJQANCHMSA-N 0 0 430.526 2.429 50 10 IECARN Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H]3CCCN3C3(C(=O)c4ccccc4C3=O)[C@H]2C1=O ZINC000248099026 556664142 /nfs/dbraw/zinc/66/41/42/556664142.db2.gz IYWKNORQGIPWJY-BHIYHBOVSA-N 0 0 445.431 2.305 50 10 IECARN O=C1NC(=S)S/C1=C\c1ccc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)o1 ZINC000003303513 556808929 /nfs/dbraw/zinc/80/89/29/556808929.db2.gz LSCYUDMSZHVWPA-WJDWOHSUSA-N 0 0 436.536 2.456 50 10 IECARN CN(C)c1ccc(CNC(=O)CCc2nc(CS(=O)(=O)c3ccccc3)no2)cc1 ZINC000033062719 556818259 /nfs/dbraw/zinc/81/82/59/556818259.db2.gz 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COCCCNc1nc2ccccn2c(=O)c1/C=C1/SC(=S)N(CCCOC)C1=O ZINC000102822957 557393805 /nfs/dbraw/zinc/39/38/05/557393805.db2.gz RWEGPNRCNMCFTL-FYWRMAATSA-N 0 0 448.570 2.381 50 10 IECARN CCOCCCN1C(=O)/C(=C\c2c(NCCCO)nc3ccccn3c2=O)SC1=S ZINC000102987250 557413841 /nfs/dbraw/zinc/41/38/41/557413841.db2.gz GJBYPPHLLFFUPZ-FYWRMAATSA-N 0 0 448.570 2.117 50 10 IECARN O=C(CCCN1C(=O)/C(=C\c2ccc(F)cc2)SC1=S)N[C@@H]1C=CS(=O)(=O)C1 ZINC000033584918 557414979 /nfs/dbraw/zinc/41/49/79/557414979.db2.gz LGQKUNALFBEBNX-MFYHJKBNSA-N 0 0 440.543 2.234 50 10 IECARN CCOc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(OC)c([O-])c([N+](=O)[O-])c3)C2=O)cc1 ZINC000015219420 557460556 /nfs/dbraw/zinc/46/05/56/557460556.db2.gz AIGLHGOYBOPICT-RIYZIHGNSA-N 0 0 427.369 2.374 50 10 IECARN CN1C(=O)C(=Cc2sc(=O)n(-c3ccccc3)c2N2CCCCC2)C(=O)N(C)C1=O ZINC000002439480 562927704 /nfs/dbraw/zinc/92/77/04/562927704.db2.gz PRTVRVNASWOYCC-UHFFFAOYSA-N 0 0 426.498 2.323 50 10 IECARN CCN(C(=O)CN1C(=O)/C(=C/c2ccccc2F)SC1=S)[C@@H]1CCS(=O)(=O)C1 ZINC000008972054 562966410 /nfs/dbraw/zinc/96/64/10/562966410.db2.gz YXNDWSOISUPLKA-MLJKTZRHSA-N 0 0 442.559 2.063 50 10 IECARN O=C(CCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)N[C@H]1CCS(=O)(=O)C1 ZINC000009045895 562966673 /nfs/dbraw/zinc/96/66/73/562966673.db2.gz RBESGAKGOWEJMS-CJAAZZPWSA-N 0 0 444.987 2.235 50 10 IECARN C[C@@H](C(=O)N[C@H]1C=CS(=O)(=O)C1)N1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S ZINC000009252873 562968495 /nfs/dbraw/zinc/96/84/95/562968495.db2.gz LWRYXBSUBVADPG-ZCDVYKAHSA-N 0 0 442.971 2.357 50 10 IECARN O=C(CCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)N[C@@H]1C=CS(=O)(=O)C1 ZINC000009348538 562969432 /nfs/dbraw/zinc/96/94/32/562969432.db2.gz UROQINIMQDOYCG-OJLMPMFISA-N 0 0 442.971 2.358 50 10 IECARN COc1ccc(N2CCN(Cc3cccn3-c3nnc(N4CCOCC4)s3)CC2)cc1 ZINC000015728202 568813056 /nfs/dbraw/zinc/81/30/56/568813056.db2.gz OWGASOHWEBZPLA-UHFFFAOYSA-N 0 0 440.573 2.496 50 10 IECARN O=C([O-])[C@@H]1[NH2+][C@H](c2ccccc2O)[C@H]2C(=O)N(c3cccc(Br)c3)C(=O)[C@@H]12 ZINC000245328553 568915032 /nfs/dbraw/zinc/91/50/32/568915032.db2.gz UXPNNSRPGORKSY-ZJIFWQFVSA-N 0 0 431.242 2.058 50 10 IECARN CC(C)n1cnc(S(=O)(=O)N2CCC(C(=O)NCc3ccc(N(C)C)cc3)CC2)c1 ZINC000064957745 568999105 /nfs/dbraw/zinc/99/91/05/568999105.db2.gz CJNOIINVBOBVGY-UHFFFAOYSA-N 0 0 433.578 2.247 50 10 IECARN COC(=O)c1cccc(N2C=C(C(=O)N3CCOCC3)S(=O)(=O)c3ccc(F)cc32)c1 ZINC000065096337 569103558 /nfs/dbraw/zinc/10/35/58/569103558.db2.gz KIWILPOUPLAGBJ-UHFFFAOYSA-N 0 0 446.456 2.238 50 10 IECARN O=C(C1=CN(c2ccc3c(c2)OCCO3)c2ccccc2S1(=O)=O)N1CCOCC1 ZINC000065096249 569104080 /nfs/dbraw/zinc/10/40/80/569104080.db2.gz KCHLXPKORHYTLY-UHFFFAOYSA-N 0 0 428.466 2.083 50 10 IECARN COc1ccc(N2C=C(C(=O)N3CCOCC3)S(=O)(=O)c3ccccc32)cc1OC ZINC000065096246 569104087 /nfs/dbraw/zinc/10/40/87/569104087.db2.gz XTRJHZPWGKXTDY-UHFFFAOYSA-N 0 0 430.482 2.329 50 10 IECARN C[C@@H](C(=O)N(C)[C@H]1CCS(=O)(=O)C1)N1C(=O)/C(=C\c2ccccc2F)SC1=S ZINC000036597396 569118692 /nfs/dbraw/zinc/11/86/92/569118692.db2.gz VIMCYODAGUHURN-KQAANWFRSA-N 0 0 442.559 2.061 50 10 IECARN CCOc1ccc(N2C(=O)[C@@H]3[C@@H]4CCCN4C4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)cc1 ZINC000252426839 569183285 /nfs/dbraw/zinc/18/32/85/569183285.db2.gz NZDGULHFSAAYQF-XUVXKRRUSA-N 0 0 430.460 2.487 50 10 IECARN CC[C@@H](C)N1C(=O)/C(=C/c2c(NCCOCCO)nc3ccccn3c2=O)SC1=S ZINC000002304366 569271710 /nfs/dbraw/zinc/27/17/10/569271710.db2.gz YGKIEHRGXAWUEV-DKXRRRNBSA-N 0 0 448.570 2.115 50 10 IECARN COc1ccc(N2CCN(C(=O)Cn3cnc(-c4noc(-c5ccncc5)n4)c3)CC2)cc1 ZINC000096102028 569381824 /nfs/dbraw/zinc/38/18/24/569381824.db2.gz TZWVGQXTIZHEFF-UHFFFAOYSA-N 0 0 445.483 2.353 50 10 IECARN CCOc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OCCOc1ccccc1OC ZINC000002945314 569426885 /nfs/dbraw/zinc/42/68/85/569426885.db2.gz SQYNBUAAXKBGAV-UHFFFAOYSA-N 0 0 442.493 2.466 50 10 IECARN CCCCNC(=O)C(=O)NC[C@@H](c1ccco1)N1CCN(c2ccc(OC)cc2)CC1 ZINC000056946006 569428157 /nfs/dbraw/zinc/42/81/57/569428157.db2.gz LWOTXIFIBJDEEI-FQEVSTJZSA-N 0 0 428.533 2.184 50 10 IECARN O=C(CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)N1CCCC[C@@H]1CCO ZINC000009303093 569521011 /nfs/dbraw/zinc/52/10/11/569521011.db2.gz ULHXNWFFCUIXCH-AYCSXLNKSA-N 0 0 434.539 2.380 50 10 IECARN COc1ccc(N2CCN(C(=O)NCC(=O)Nc3nc4ccccc4s3)CC2)cc1 ZINC000072404966 569584625 /nfs/dbraw/zinc/58/46/25/569584625.db2.gz GTOKHWMPQBJGGY-UHFFFAOYSA-N 0 0 425.514 2.775 50 10 IECARN CCCN1C(=O)/C(=C/c2c(=O)n3cccc(C)c3nc2N2CCOCC2)SC1=S ZINC000001252557 132241012 /nfs/dbraw/zinc/24/10/12/132241012.db2.gz HGMPLJPPZCYQJB-QINSGFPZSA-N 0 0 430.555 2.451 50 10 IECARN COc1ccc(N2CCN(C(=O)c3cc4c(nc5c(C)cccn5c4=O)n3C)CC2)cc1 ZINC000002917263 132258578 /nfs/dbraw/zinc/25/85/78/132258578.db2.gz KMHNGDCWSQEMSO-UHFFFAOYSA-N 0 0 431.496 2.466 50 10 IECARN COc1ccc(N2CCN(c3ccc([N+](=O)[O-])cc3C(=O)N3CCOCC3)CC2)cc1 ZINC000009601663 132323056 /nfs/dbraw/zinc/32/30/56/132323056.db2.gz WIBXAZKQGGAXEI-UHFFFAOYSA-N 0 0 426.473 2.402 50 10 IECARN CC(C)CN1C(=O)/C(=C\c2c(=O)n3ccccc3nc2N2CCOCC2)SC1=S ZINC000033333779 519719149 /nfs/dbraw/zinc/71/91/49/519719149.db2.gz OPJQMWLAAYPKIV-RVDMUPIBSA-N 0 0 430.555 2.388 50 10 IECARN CCOc1ccc(-n2c(-c3ccc(O)c(O)c3)cn3c2nc2c3c(=O)n(C)c(=O)n2C)cc1 ZINC000012411996 520829103 /nfs/dbraw/zinc/82/91/03/520829103.db2.gz SNUBUXIZMWUCHF-UHFFFAOYSA-N 0 0 447.451 2.153 50 10 IECARN COC(=O)c1ccc(/C=C2/SC(=S)N(CCCC(=O)N3CCOCC3)C2=O)cc1 ZINC000015987993 521932877 /nfs/dbraw/zinc/93/28/77/521932877.db2.gz OJMPPCWTFMONEP-DTQAZKPQSA-N 0 0 434.539 2.313 50 10 IECARN CN(C)c1ccc(CN(C[C@H]2CCCO2)C(=O)CN2CCN(c3ccccn3)CC2)cc1 ZINC000012606085 522173501 /nfs/dbraw/zinc/17/35/01/522173501.db2.gz OIYVOTJPLPSSSE-HSZRJFAPSA-N 0 0 437.588 2.477 50 10 IECARN CN(Cc1ccc(N2CCCCC2)cc1)C(=O)CNC(=O)CNC(=O)c1cccs1 ZINC000012565300 523262398 /nfs/dbraw/zinc/26/23/98/523262398.db2.gz ZWXZVILLTBHKKR-UHFFFAOYSA-N 0 0 428.558 2.243 50 10 IECARN COc1ccc(C(=O)NC2=N[C@@H](c3ccc(OC)c(OC)c3OC)CC(=O)N2)cc1OC ZINC000020530876 523684217 /nfs/dbraw/zinc/68/42/17/523684217.db2.gz WNVRYENTBQCZNS-CQSZACIVSA-N 0 0 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COc1ccc2c(c1)CCCN2CC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 ZINC000032853385 556431889 /nfs/dbraw/zinc/43/18/89/556431889.db2.gz YNYDYFFQJLSYDK-UHFFFAOYSA-N 0 0 443.569 2.122 50 10 IECARN COc1ccc(N2CCN(C(=O)c3nc4ccccc4nc3N3CCOCC3)CC2)cc1 ZINC000032958066 556445837 /nfs/dbraw/zinc/44/58/37/556445837.db2.gz XIKPOGKKFZYLHW-UHFFFAOYSA-N 0 0 433.512 2.437 50 10 IECARN COc1ccc2ccc(O)c(CN3CCN(S(=O)(=O)N4C[C@@H](C)O[C@H](C)C4)CC3)c2c1 ZINC000029168183 556469125 /nfs/dbraw/zinc/46/91/25/556469125.db2.gz YPOAWNMIDUFORL-IAGOWNOFSA-N 0 0 449.573 2.026 50 10 IECARN CC1=NN(c2ccccc2)C(=O)/C1=c1/s/c(=C2/Sc3ccccc3N2C)c(=O)n1C ZINC000013306943 556502374 /nfs/dbraw/zinc/50/23/74/556502374.db2.gz DFCFWJGKWAKYRH-CAFBOWOJSA-N 0 0 434.546 2.328 50 10 IECARN CN(C(=O)CN1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S)[C@H]1CCS(=O)(=O)C1 ZINC000013573056 556523521 /nfs/dbraw/zinc/52/35/21/556523521.db2.gz MRPUZASDSRPGRD-IAOKNECISA-N 0 0 444.987 2.187 50 10 IECARN CCN(C(=O)CN1C(=O)/C(=C/c2cccc(F)c2)SC1=S)[C@@H]1CCS(=O)(=O)C1 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COc1cccc(C(=O)c2coc3ccc(O)c(CN4CCN(S(C)(=O)=O)CC4)c23)c1 ZINC000604418479 557250300 /nfs/dbraw/zinc/25/03/00/557250300.db2.gz XAAUNVGCWCKFKJ-UHFFFAOYSA-N 0 0 444.509 2.455 50 10 IECARN COc1cccc(C(=O)NC[C@H](c2ccc3c(c2)CCN3C)N2CCOCC2)c1OC ZINC000023857333 557376612 /nfs/dbraw/zinc/37/66/12/557376612.db2.gz XVKAXKKQEWRJPW-OAQYLSRUSA-N 0 0 425.529 2.499 50 10 IECARN C[C@@H](C(=O)N[C@H]1C=CS(=O)(=O)C1)N1C(=O)/C(=C\c2ccc(Cl)cc2)SC1=S ZINC000033538012 557408465 /nfs/dbraw/zinc/40/84/65/557408465.db2.gz LWRYXBSUBVADPG-FAQCGZSSSA-N 0 0 442.971 2.357 50 10 IECARN O=C(CCCN1C(=O)/C(=C\c2cccc(F)c2)SC1=S)N[C@@H]1C=CS(=O)(=O)C1 ZINC000033538269 557408874 /nfs/dbraw/zinc/40/88/74/557408874.db2.gz PHMBUWLQHBLWSZ-MFYHJKBNSA-N 0 0 440.543 2.234 50 10 IECARN COc1ccc(/C=C2\SC(=S)N(CCC(=O)NCCCN3CCOCC3)C2=O)cc1 ZINC000008757395 562963913 /nfs/dbraw/zinc/96/39/13/562963913.db2.gz KXSNVVSYKOZLSU-SDXDJHTJSA-N 0 0 449.598 2.125 50 10 IECARN O=C(CCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)N[C@@H]1CCS(=O)(=O)C1 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2.033 50 10 IECARN COc1ccc(/C=C2\SC(=S)N(CCC(=O)OCCN3CCOCC3)C2=O)cc1 ZINC000008735640 569472646 /nfs/dbraw/zinc/47/26/46/569472646.db2.gz KZQIOXGKRZMMED-VKAVYKQESA-N 0 0 436.555 2.162 50 10 IECARN CCCCN1C(=O)/C(=C/c2c(NCCOCCO)nc3ccccn3c2=O)SC1=S ZINC000008858059 569479852 /nfs/dbraw/zinc/47/98/52/569479852.db2.gz IGDNXWCZHIRTGC-SQFISAMPSA-N 0 0 448.570 2.117 50 10 IECARN C[C@@H](C(=O)NCCc1c[nH]cn1)N1C(=O)C(=Cc2ccc3c(c2)OCO3)SC1=S ZINC000009187717 569510358 /nfs/dbraw/zinc/51/03/58/569510358.db2.gz HNBNKCCGYPDGQT-FQKZPNAISA-N 0 0 430.511 2.087 50 10 IECARN CN(C(=O)CCCN1C(=O)/C(=C/c2cccs2)SC1=S)[C@@H]1CCS(=O)(=O)C1 ZINC000009253725 569516236 /nfs/dbraw/zinc/51/62/36/569516236.db2.gz UMMNNRHHTYEDNG-XTCQQWIJSA-N 0 0 444.625 2.375 50 10 IECARN C[C@H](C(=O)N(C)[C@H]1CCS(=O)(=O)C1)N1C(=O)/C(=C/c2ccccc2F)SC1=S ZINC000009302823 569520880 /nfs/dbraw/zinc/52/08/80/569520880.db2.gz VIMCYODAGUHURN-QRTYOACDSA-N 0 0 442.559 2.061 50 10 IECARN CN(C(=O)CCN1C(=O)/C(=C/c2cccc(F)c2)SC1=S)[C@@H]1CCS(=O)(=O)C1 ZINC000009302807 569520881 /nfs/dbraw/zinc/52/08/81/569520881.db2.gz ZVYKZOHDKLSVGF-MKRLJBPISA-N 0 0 442.559 2.063 50 10 IECARN C[C@@H](C(=O)N(C)[C@@H]1CCS(=O)(=O)C1)N1C(=O)/C(=C/c2ccccc2F)SC1=S ZINC000009302818 569520883 /nfs/dbraw/zinc/52/08/83/569520883.db2.gz VIMCYODAGUHURN-KQXKAXQNSA-N 0 0 442.559 2.061 50 10 IECARN O=C(COC(=O)CNC(=O)c1ccccc1)Nc1cccc2c1C(=O)c1ccccc1C2=O ZINC000009439543 569535066 /nfs/dbraw/zinc/53/50/66/569535066.db2.gz PMEPSLNBTQUAOO-UHFFFAOYSA-N 0 0 442.427 2.374 50 10 IECARN CCNc1nc2nnc(SCC(=O)Nc3ccc(OC)cc3[N+](=O)[O-])n2c(NCC)n1 ZINC000009597100 569550891 /nfs/dbraw/zinc/55/08/91/569550891.db2.gz ABKLKEYPSKNGMB-UHFFFAOYSA-N 0 0 447.481 2.031 50 10 IECARN Cn1c(-c2ccccc2)cnc1SCC(=O)N(C[C@@H]1CCCO1)[C@H]1CCS(=O)(=O)C1 ZINC000009715306 569563089 /nfs/dbraw/zinc/56/30/89/569563089.db2.gz IMSNFSFLZPHBQB-ROUUACIJSA-N 0 0 449.598 2.374 50 10 IECARN COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)c3cc(C)cc(C)c3)CC2)cc1 ZINC000009570062 132235492 /nfs/dbraw/zinc/23/54/92/132235492.db2.gz SHJXXQFXYGBUOM-UHFFFAOYSA-N 0 0 431.558 2.194 50 10 IECARN CCCN1C(=O)/C(=C/c2c(=O)n3cc(C)ccc3nc2N2CCOCC2)SC1=S ZINC000001252692 132240989 /nfs/dbraw/zinc/24/09/89/132240989.db2.gz HQYYKAUGWJCLAJ-PTNGSMBKSA-N 0 0 430.555 2.451 50 10 IECARN CCOc1ccc(N2CN=c3s/c(=C4\C(=O)Nc5ccc(Cl)cc54)c(=O)n3C2)cc1 ZINC000002233121 132249636 /nfs/dbraw/zinc/24/96/36/132249636.db2.gz DAFGHLYYFIUDNB-ZCXUNETKSA-N 0 0 440.912 2.168 50 10 IECARN NC(=O)COc1ccc(/C=C2\SC(N3CCN(c4ccccc4F)CC3)=NC2=O)cc1 ZINC000009188220 132307764 /nfs/dbraw/zinc/30/77/64/132307764.db2.gz SPFAUDNBEFGBAU-UYRXBGFRSA-N 0 0 440.500 2.482 50 10 IECARN COc1ccc(N2CCN(C(=O)[C@@H](NS(=O)(=O)c3ccccc3F)C(C)C)CC2)cc1 ZINC000009492191 132319314 /nfs/dbraw/zinc/31/93/14/132319314.db2.gz DBFXNNCQFRWVTJ-NRFANRHFSA-N 0 0 449.548 2.486 50 10 IECARN CC[S@](=O)c1ccccc1C(=O)OCC(=O)N1CCN(c2ccc(OC)cc2)CC1 ZINC000009712523 132327148 /nfs/dbraw/zinc/32/71/48/132327148.db2.gz WKLFGJFAOYVCKB-SSEXGKCCSA-N 0 0 430.526 2.328 50 10 IECARN O=c1/c(=C/c2cccc(Br)c2)sc2n1CN(c1ccc3c(c1)OCO3)CN=2 ZINC000013552779 132349671 /nfs/dbraw/zinc/34/96/71/132349671.db2.gz KKNRXCZNKSPWPW-IDUWFGFVSA-N 0 0 444.310 2.285 50 10 IECARN CS(=O)(=O)N(CC(=O)NCc1ccc(N2CCOCC2)cc1)c1ccccc1Cl ZINC000013647512 132352397 /nfs/dbraw/zinc/35/23/97/132352397.db2.gz YYNJQSYBUDBKSL-UHFFFAOYSA-N 0 0 437.949 2.259 50 10 IECARN COc1ccc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(=O)(=O)CC(C)C)cc1OC ZINC000020206999 523409525 /nfs/dbraw/zinc/40/95/25/523409525.db2.gz YDTUTNDVMMXZNJ-AQINLTQESA-N 0 0 436.515 2.351 50 10 IECARN COCCNC(=O)[C@H]1Cc2ccc(OC)cc2N2CCN(c3ccc(OC)cc3)C[C@H]12 ZINC000035871660 523921691 /nfs/dbraw/zinc/92/16/91/523921691.db2.gz KHAHPKXTIPBYRA-JTHBVZDNSA-N 0 0 425.529 2.334 50 10 IECARN CN1CCc2cc([C@H](CNC(=O)C(=O)NC3CCCCCC3)N3CCOCC3)ccc21 ZINC000022734091 523998538 /nfs/dbraw/zinc/99/85/38/523998538.db2.gz AKNTXSBUOCHZOA-QFIPXVFZSA-N 0 0 428.577 2.007 50 10 IECARN Cc1ccc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCN3C)N2CCOCC2)cc1F ZINC000022734064 525005651 /nfs/dbraw/zinc/00/56/51/525005651.db2.gz VLSOTCSJZUVLHR-JOCHJYFZSA-N 0 0 440.519 2.255 50 10 IECARN Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H]3CCCN3C3(C(=O)c4ccccc4C3=O)[C@H]2C1=O ZINC000248119025 525566658 /nfs/dbraw/zinc/56/66/58/525566658.db2.gz QXLDGZAVTPKABL-IPMKNSEASA-N 0 0 445.431 2.305 50 10 IECARN CC(C)CN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CCN(C)CC2)SC1=S ZINC000001464582 535064470 /nfs/dbraw/zinc/06/44/70/535064470.db2.gz CCUDJDDXJYBREZ-VBKFSLOCSA-N 0 0 443.598 2.304 50 10 IECARN CCOC(=O)[C@@H](C)N1C(=O)S/C(=C\c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)C1=O ZINC000009720944 535426361 /nfs/dbraw/zinc/42/63/61/535426361.db2.gz FUKLAHRSSWALTQ-COOUDCDJSA-N 0 0 435.458 2.419 50 10 IECARN CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)C1=O ZINC000009261069 535623890 /nfs/dbraw/zinc/62/38/90/535623890.db2.gz FUKLAHRSSWALTQ-JASJWYONSA-N 0 0 435.458 2.419 50 10 IECARN CC[S@@](=O)c1ccccc1C(=O)OCC(=O)N1CCN(c2ccc(OC)cc2)CC1 ZINC000009712522 535971444 /nfs/dbraw/zinc/97/14/44/535971444.db2.gz WKLFGJFAOYVCKB-PMERELPUSA-N 0 0 430.526 2.328 50 10 IECARN COc1ccc(N2CCN(C(=O)CN(c3ccc(F)c(F)c3)S(C)(=O)=O)CC2)cc1 ZINC000013568382 536680982 /nfs/dbraw/zinc/68/09/82/536680982.db2.gz CTLCMODIMWXTQB-UHFFFAOYSA-N 0 0 439.484 2.088 50 10 IECARN COc1ccc(N2CCN(c3ncnc4c3cnn4CCNC(=O)c3ccco3)CC2)cc1 ZINC000011666015 536703440 /nfs/dbraw/zinc/70/34/40/536703440.db2.gz TVNMSNAKXAYQCQ-UHFFFAOYSA-N 0 0 447.499 2.185 50 10 IECARN COC(=O)C1=C(C)N(C[C@@H]2CCCO2)C(=O)/C1=C\c1ccc(OCC(=O)NC(C)C)cc1 ZINC000000654471 555524495 /nfs/dbraw/zinc/52/44/95/555524495.db2.gz KUNBQYRGLAKRLX-SCWSXOCZSA-N 0 0 442.512 2.442 50 10 IECARN COCCNc1nc2ccccn2c(=O)c1/C=C1/SC(=S)N(C[C@@H]2CCCO2)C1=O ZINC000002305075 555767172 /nfs/dbraw/zinc/76/71/72/555767172.db2.gz RBCUEKIECGYVRO-JMRXEAOASA-N 0 0 446.554 2.133 50 10 IECARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(C)C)cc3)c(=O)n2[C@@H]1c1ccco1 ZINC000006154222 556078616 /nfs/dbraw/zinc/07/86/16/556078616.db2.gz XGQPMLYDTQJRQW-ITICKHJUSA-N 0 0 437.521 2.457 50 10 IECARN C[C@@H](NC(=O)N(C)Cc1ccc(N2CCOCC2)cc1)c1ccc(S(N)(=O)=O)cc1 ZINC000032863008 556448191 /nfs/dbraw/zinc/44/81/91/556448191.db2.gz ALPOECPLAOUHKZ-MRXNPFEDSA-N 0 0 432.546 2.073 50 10 IECARN COCCNc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(C[C@@H]2CCCO2)C1=O ZINC000013427048 556505947 /nfs/dbraw/zinc/50/59/47/556505947.db2.gz RBCUEKIECGYVRO-WZMONFQBSA-N 0 0 446.554 2.133 50 10 IECARN Cc1ccc(/C=C2\SC(=S)N(CCC(=O)NCCCN3CCOCC3)C2=O)cc1 ZINC000013426541 556505950 /nfs/dbraw/zinc/50/59/50/556505950.db2.gz SIZJULJEALQRLA-SDXDJHTJSA-N 0 0 433.599 2.425 50 10 IECARN CC(=O)N1CCc2cc(S(=O)(=O)N(C)Cc3ccc(N4CCOCC4)cc3)ccc21 ZINC000015360955 556523263 /nfs/dbraw/zinc/52/32/63/556523263.db2.gz IKJXXYXFTKMDIC-UHFFFAOYSA-N 0 0 429.542 2.253 50 10 IECARN CN(C(=O)CN1C(=O)/C(=C/c2cccc(Cl)c2)SC1=S)[C@@H]1CCS(=O)(=O)C1 ZINC000013572972 556523450 /nfs/dbraw/zinc/52/34/50/556523450.db2.gz WDALGQFFNUILMG-HRYODUOUSA-N 0 0 444.987 2.187 50 10 IECARN CN(CC(=O)c1ccc(O)c(O)c1)C(=O)CN1C(=O)C(=Cc2ccco2)SC1=S ZINC000013574665 556524664 /nfs/dbraw/zinc/52/46/64/556524664.db2.gz XXWXULACFYHBPN-PXNMLYILSA-N 0 0 432.479 2.233 50 10 IECARN C[C@@H](C(=O)N(C)[C@@H]1CCS(=O)(=O)C1)N1C(=O)/C(=C/c2ccc(F)cc2)SC1=S ZINC000013574849 556525051 /nfs/dbraw/zinc/52/50/51/556525051.db2.gz CGPUIQAUKIUJQH-GURCMLPQSA-N 0 0 442.559 2.061 50 10 IECARN COc1ccc(N2CCN(C(=O)c3ccc(SCCN4CCOCC4)nc3)CC2)cc1 ZINC000033274481 556558539 /nfs/dbraw/zinc/55/85/39/556558539.db2.gz KVBUBOXMSDRPQV-UHFFFAOYSA-N 0 0 442.585 2.477 50 10 IECARN CC[C@@H](C)N1C(=O)/C(=C\c2c(NCCOCCO)nc3ccccn3c2=O)SC1=S ZINC000033919664 556731429 /nfs/dbraw/zinc/73/14/29/556731429.db2.gz YGKIEHRGXAWUEV-MLJWKTOOSA-N 0 0 448.570 2.115 50 10 IECARN COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN2CCN(c3ccc(OC)cc3)CC2)c1 ZINC000058373019 556783764 /nfs/dbraw/zinc/78/37/64/556783764.db2.gz CWPPIKNBMOAYIN-UHFFFAOYSA-N 0 0 441.484 2.029 50 10 IECARN CN(C)c1ccc([C@@H](CNC(=O)C(=O)NCc2ccc(Cl)cc2)N2CCOCC2)cc1 ZINC000022998796 556841336 /nfs/dbraw/zinc/84/13/36/556841336.db2.gz ZGJKBAWPMMCVGQ-OAQYLSRUSA-N 0 0 444.963 2.212 50 10 IECARN CCOc1ccccc1NC(=O)C(=O)NC[C@@H](c1ccc(N(C)C)cc1)N1CCOCC1 ZINC000022998984 556841450 /nfs/dbraw/zinc/84/14/50/556841450.db2.gz WEZCPVXZACRHST-NRFANRHFSA-N 0 0 440.544 2.280 50 10 IECARN O=C1[N-]C(=S)N(c2cccc(C(F)(F)F)c2)C(=O)C1=CNCC[NH+]1CCCCC1 ZINC000019996310 556957211 /nfs/dbraw/zinc/95/72/11/556957211.db2.gz ARDOZALLMUVWMM-NTCAYCPXSA-N 0 0 426.464 2.413 50 10 IECARN COc1ccc(CC(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CC[NH+](C)CC2)cc1OC ZINC000023080564 556997972 /nfs/dbraw/zinc/99/79/72/556997972.db2.gz FFGOMEANYHLOEW-QFIPXVFZSA-N 0 0 440.588 2.417 50 10 IECARN CCCN1C(=O)/C(=C\c2c(NCCOCCO)nc3c(C)cccn3c2=O)SC1=S ZINC000033360514 557134910 /nfs/dbraw/zinc/13/49/10/557134910.db2.gz OWFFBZIQVUGWRO-NTCAYCPXSA-N 0 0 448.570 2.035 50 10 IECARN CCCN1C(=O)/C(=C\c2c(=O)n3ccccc3nc2N2CCN(C)CC2)SC1=S ZINC000026458630 557241502 /nfs/dbraw/zinc/24/15/02/557241502.db2.gz ALUUFKYDFTZRNA-FYWRMAATSA-N 0 0 429.571 2.058 50 10 IECARN Cc1cccc(C)c1NC(=O)C(=O)NC[C@H](c1ccc2c(c1)CCN2C)N1CCOCC1 ZINC000023857600 557376733 /nfs/dbraw/zinc/37/67/33/557376733.db2.gz SJYQSRMXNBSECJ-JOCHJYFZSA-N 0 0 436.556 2.424 50 10 IECARN C[C@@H](C(=O)NCCc1c[nH]cn1)N1C(=O)C(=Cc2ccc3c(c2)OCO3)SC1=S ZINC000033582683 557413908 /nfs/dbraw/zinc/41/39/08/557413908.db2.gz HNBNKCCGYPDGQT-JRUYLCMPSA-N 0 0 430.511 2.087 50 10 IECARN C[C@H](C(=O)NCCc1c[nH]cn1)N1C(=O)C(=Cc2ccc3c(c2)OCO3)SC1=S ZINC000033582685 557413970 /nfs/dbraw/zinc/41/39/70/557413970.db2.gz HNBNKCCGYPDGQT-PFJSLNBISA-N 0 0 430.511 2.087 50 10 IECARN CCOc1cccc([C@@H]2[NH2+][C@](C)(C(=O)[O-])[C@@H]3C(=O)N(c4ccccc4OC)C(=O)[C@H]23)c1O ZINC000015276152 560230058 /nfs/dbraw/zinc/23/00/58/560230058.db2.gz ZELOXWZXUZMIEU-ORQYLMBXSA-N 0 0 440.452 2.093 50 10 biogenic,in-vitro IECARN COC(=O)c1cc(Br)ccc1-c1ccc(C=C2C(=O)NC(=S)NC2=O)o1 ZINC000000660487 562918897 /nfs/dbraw/zinc/91/88/97/562918897.db2.gz YQJGXCOWDBCCHZ-UHFFFAOYSA-N 0 0 435.255 2.410 50 10 IECARN CSc1ccc(/C=C2\C(=N)N3N=C(CC(=O)N4CCOCC4)SC3=NC2=O)cc1 ZINC000008769572 562963949 /nfs/dbraw/zinc/96/39/49/562963949.db2.gz QOROKRAQOYHGRT-KPZJPCGCSA-N 0 0 429.527 2.277 50 10 IECARN NS(=O)(=O)c1ccc(NC(=O)CN2C(=O)/C(=C/c3ccccc3)SC2=S)cc1 ZINC000001907793 568742207 /nfs/dbraw/zinc/74/22/07/568742207.db2.gz LITGJFIPDZMWSP-GDNBJRDFSA-N 0 0 433.536 2.174 50 10 IECARN Cc1ccc(C)n1-c1ccc(C(=O)NCC(=O)N2CCN(C(=O)c3ccco3)CC2)cc1 ZINC000012780381 568800760 /nfs/dbraw/zinc/80/07/60/568800760.db2.gz JIRLOSHMURRBNI-UHFFFAOYSA-N 0 0 434.496 2.402 50 10 IECARN COc1ccc(N2CCN(C(=O)CCCn3nc(C)c4c(C)onc4c3=O)CC2)cc1 ZINC000085613764 568828273 /nfs/dbraw/zinc/82/82/73/568828273.db2.gz JFKXZJVQPWKZFI-UHFFFAOYSA-N 0 0 425.489 2.139 50 10 IECARN CC(C)C[C@]1(C(=O)[O-])[NH2+][C@H](c2ccc(O)cc2O)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21 ZINC000245256156 568913922 /nfs/dbraw/zinc/91/39/22/568913922.db2.gz OEIHHDMEOYINQS-ZSTWQFLISA-N 0 0 438.480 2.413 50 10 IECARN CCCCN1C(=O)[C@@H]2[C@H](c3cc(Br)ccc3O)[NH2+][C@](C)(C(=O)[O-])[C@H]2C1=O ZINC000248270201 568919038 /nfs/dbraw/zinc/91/90/38/568919038.db2.gz ZFHYRRQDRMRWQZ-AHXJXLJNSA-N 0 0 425.279 2.044 50 10 IECARN COc1ccc(N2CCN(C(=O)c3cc(S(=O)(=O)N4CCCC4)c(C)n3C)CC2)cc1 ZINC000064922522 568986036 /nfs/dbraw/zinc/98/60/36/568986036.db2.gz VMSWVGVTNOJKQN-UHFFFAOYSA-N 0 0 446.573 2.089 50 10 IECARN COCCNC(=O)[C@@H]1Cc2ccc(OC)cc2N2CCN(c3ccc(OC)cc3)C[C@@H]12 ZINC000169679588 568991089 /nfs/dbraw/zinc/99/10/89/568991089.db2.gz KHAHPKXTIPBYRA-GGAORHGYSA-N 0 0 425.529 2.334 50 10 IECARN CCOc1ccc(N2C(=O)[C@@H]3[C@H]4CCCN4C4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)cc1 ZINC000252426838 569183283 /nfs/dbraw/zinc/18/32/83/569183283.db2.gz NZDGULHFSAAYQF-VAMGGRTRSA-N 0 0 430.460 2.487 50 10 IECARN COc1cc(N2CN=c3s/c(=C\C=C\c4ccccc4)c(=O)n3C2)cc(OC)c1OC ZINC000002320938 569274094 /nfs/dbraw/zinc/27/40/94/569274094.db2.gz WYSKOJVTPYGIJT-VTGAJVDQSA-N 0 0 437.521 2.484 50 10 IECARN COc1ccc(N2CCN(CC(=O)N3CCc4cc(OC)c(OC)cc4C3)CC2)cc1 ZINC000057111282 569429533 /nfs/dbraw/zinc/42/95/33/569429533.db2.gz WAQOUWGZPHCSKC-UHFFFAOYSA-N 0 0 425.529 2.419 50 10 IECARN O=C1NC(=S)NC(=O)C1=Cc1cn(CCOc2ccc3c(c2)OCO3)c2ccccc12 ZINC000002994596 569435046 /nfs/dbraw/zinc/43/50/46/569435046.db2.gz ICOLPQWGUYJHHG-UHFFFAOYSA-N 0 0 435.461 2.363 50 10 IECARN COc1ccc(S(=O)(=O)NCc2ccc(N3CCNC(=O)C3)cc2)c2ccccc12 ZINC000032436424 569461673 /nfs/dbraw/zinc/46/16/73/569461673.db2.gz BONNOTVAUIQESQ-UHFFFAOYSA-N 0 0 425.510 2.263 50 10 IECARN O=C(CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)N1CCCC[C@H]1CCO ZINC000009303095 569521027 /nfs/dbraw/zinc/52/10/27/569521027.db2.gz ULHXNWFFCUIXCH-XGHPXPSOSA-N 0 0 434.539 2.380 50 10 IECARN CN(C(=O)CCCN1C(=O)/C(=C\c2ccccc2)SC1=S)[C@@H]1CCS(=O)(=O)C1 ZINC000009348229 569524444 /nfs/dbraw/zinc/52/44/44/569524444.db2.gz SINMJAHHRCAWRT-XYGUXCPDSA-N 0 0 438.596 2.314 50 10 IECARN CCN(C(=O)[C@@H](C)N1C(=O)/C(=C\c2ccccc2)SC1=S)[C@H]1CCS(=O)(=O)C1 ZINC000009420829 569532725 /nfs/dbraw/zinc/53/27/25/569532725.db2.gz UGFHQQJBVRIYNJ-OVLFUESZSA-N 0 0 438.596 2.312 50 10 IECARN C[C@@H](C(=O)N[C@H]1C=CS(=O)(=O)C1)N1C(=O)/C(=C/C=C/c2ccccc2)SC1=S ZINC000009429848 569533799 /nfs/dbraw/zinc/53/37/99/569533799.db2.gz KWGTVODLZUDOMP-SGOJWPIJSA-N 0 0 434.564 2.259 50 10 IECARN O=C(COC(=O)CNC(=O)c1cccs1)Nc1cccc2c1C(=O)c1ccccc1C2=O ZINC000009590963 569550107 /nfs/dbraw/zinc/55/01/07/569550107.db2.gz PZDIMTICNGDCEK-UHFFFAOYSA-N 0 0 448.456 2.435 50 10 IECARN CN(C)c1ccc([C@@H](CNC(=O)C(=O)NC[C@H]2CCCO2)N2CCc3ccccc32)cc1 ZINC000010188418 569578839 /nfs/dbraw/zinc/57/88/39/569578839.db2.gz XJISUBFOYGVWIT-FYYLOGMGSA-N 0 0 436.556 2.268 50 10 IECARN O=C(NCc1ccc(N2CCOCC2)cc1)[C@H]1CCCN1S(=O)(=O)c1cccs1 ZINC000071850277 569582469 /nfs/dbraw/zinc/58/24/69/569582469.db2.gz INQARTVEUOKURS-GOSISDBHSA-N 0 0 435.571 2.054 50 10 IECARN CCCN1C(=O)/C(=C/c2c(=O)n3cccc(C)c3nc2N2CCN(C)CC2)SC1=S ZINC000002347238 132252698 /nfs/dbraw/zinc/25/26/98/132252698.db2.gz VNJCHQXHMQRRCA-SSZFMOIBSA-N 0 0 443.598 2.366 50 10 IECARN COc1ccc(N2CCN(C(=O)[C@@H](NS(=O)(=O)c3cccs3)C(C)C)CC2)cc1 ZINC000004787549 132273981 /nfs/dbraw/zinc/27/39/81/132273981.db2.gz VNPMIHASKKBCRD-IBGZPJMESA-N 0 0 437.587 2.408 50 10 IECARN CCCS(=O)(=O)c1ncc(Cl)c(C(=O)N2CCN(c3ccc(OC)cc3)CC2)n1 ZINC000008583769 132282577 /nfs/dbraw/zinc/28/25/77/132282577.db2.gz CRYANKNOHVGTIP-UHFFFAOYSA-N 0 0 438.937 2.285 50 10 IECARN COc1ccc(N2CCN(C(=O)CSc3nnnn3Cc3cccs3)CC2)cc1 ZINC000009716567 132327237 /nfs/dbraw/zinc/32/72/37/132327237.db2.gz HLLASXVLMVPZNZ-UHFFFAOYSA-N 0 0 430.559 2.232 50 10 IECARN COc1ccc(-c2cc(=O)n(CC(=O)N3CCN(c4ccc(OC)cc4)CC3)cn2)cc1 ZINC000013807148 132354726 /nfs/dbraw/zinc/35/47/26/132354726.db2.gz MEFGQMQJPWIMDT-UHFFFAOYSA-N 0 0 434.496 2.276 50 10 IECARN CC(=O)N1CCN(c2ccc(C(=O)NCc3ccc(N(C)C)cc3)cc2[N+](=O)[O-])CC1 ZINC000012554129 519593200 /nfs/dbraw/zinc/59/32/00/519593200.db2.gz QBWBHJWDNDEIII-UHFFFAOYSA-N 0 0 425.489 2.259 50 10 IECARN CCOC(=O)COc1ccc(S(=O)(=O)N2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000005947899 520802972 /nfs/dbraw/zinc/80/29/72/520802972.db2.gz SSJGZMJOTLCVBM-UHFFFAOYSA-N 0 0 434.514 2.148 50 10 IECARN COCCn1ccc2nc(C)c(C(=O)N3CCN(c4ccc(OC)cc4)CC3)cc2c1=O ZINC000021917070 522134859 /nfs/dbraw/zinc/13/48/59/522134859.db2.gz IKAIUCUPRRTZRZ-UHFFFAOYSA-N 0 0 436.512 2.322 50 10 IECARN CN(Cc1ccc(N2CCOCC2)cc1)C(=O)c1ccc(S(=O)(=O)NC2CC2)cc1 ZINC000012607881 523264937 /nfs/dbraw/zinc/26/49/37/523264937.db2.gz KLQQFBQKIJESOT-UHFFFAOYSA-N 0 0 429.542 2.236 50 10 IECARN COc1ccc(N2CCN(C(=O)c3cc(Br)ccc3-n3cnnn3)CC2)cc1 ZINC000012322359 524418331 /nfs/dbraw/zinc/41/83/31/524418331.db2.gz JMPZHWSUEKVBKW-UHFFFAOYSA-N 0 0 443.305 2.396 50 10 IECARN Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H]3CCCN3C3(C(=O)c4ccccc4C3=O)[C@H]2C1=O ZINC000248119021 525565925 /nfs/dbraw/zinc/56/59/25/525565925.db2.gz QXLDGZAVTPKABL-GUDVDZBRSA-N 0 0 445.431 2.305 50 10 IECARN O=C([O-])[C@@H]1[NH2+][C@H](c2ccccc2O)[C@@H]2C(=O)N(c3cccc(Br)c3)C(=O)[C@H]12 ZINC000035876687 526292336 /nfs/dbraw/zinc/29/23/36/526292336.db2.gz UXPNNSRPGORKSY-QKPAOTATSA-N 0 0 431.242 2.058 50 10 IECARN CCOc1ccc(S(=O)(=O)NCCC(=O)N2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000013146847 535394303 /nfs/dbraw/zinc/39/43/03/535394303.db2.gz FWSRMULKCPMERX-UHFFFAOYSA-N 0 0 447.557 2.111 50 10 IECARN COc1ccc(N2CCN(C(=O)CN(C)Cc3ccccc3N3CCOCC3)CC2)cc1 ZINC000010056884 536680440 /nfs/dbraw/zinc/68/04/40/536680440.db2.gz RWWNNKLKGARJQM-UHFFFAOYSA-N 0 0 438.572 2.312 50 10 IECARN COc1ccc(N2CCN(C(=O)CN(c3cc(C)cc(C)c3)S(C)(=O)=O)CC2)cc1 ZINC000000916615 536680914 /nfs/dbraw/zinc/68/09/14/536680914.db2.gz UMKDPQJYEQEMMJ-UHFFFAOYSA-N 0 0 431.558 2.427 50 10 IECARN CCc1cccc2c(C=C3C(=O)NC(=S)N(Cc4ccco4)C3=O)cn(CC(N)=O)c21 ZINC000000667043 555528999 /nfs/dbraw/zinc/52/89/99/555528999.db2.gz DWRTWUKCQWKRSX-RQZCQDPDSA-N 0 0 436.493 2.109 50 10 IECARN COc1ccc(N2N=C(C)C(=Cc3c(=O)[nH]c(=O)n(-c4ccc(C)cc4)c3O)C2=O)cc1 ZINC000000996410 555598664 /nfs/dbraw/zinc/59/86/64/555598664.db2.gz RMVMGMYPZPOBBX-PDGQHHTCSA-N 0 0 432.436 2.355 50 10 IECARN CC(=O)N1c2ccccc2/C(=C2/SC(=S)N(NC(=O)c3ccc(O)cc3)C2=O)C1=O ZINC000001744814 555711826 /nfs/dbraw/zinc/71/18/26/555711826.db2.gz AHHKXDMBYGANLC-NXVVXOECSA-N 0 0 439.474 2.202 50 10 IECARN COCCN1C(=O)/C(=C/c2c(NC[C@H]3CCCO3)nc3ccccn3c2=O)SC1=S ZINC000001807504 555717586 /nfs/dbraw/zinc/71/75/86/555717586.db2.gz PRQKUVRPDFXPBM-LKKYZFDUSA-N 0 0 446.554 2.133 50 10 IECARN CN(C)c1ccc([C@H]2N(C(=O)N3CCOCC3)CCN2S(=O)(=O)c2ccccc2)cc1 ZINC000002497742 555784510 /nfs/dbraw/zinc/78/45/10/555784510.db2.gz MXGACKIXFMEJIW-NRFANRHFSA-N 0 0 444.557 2.210 50 10 IECARN COc1ccccc1OCC(=O)N(Cc1ccc(N(C)C)cc1)[C@H]1CCS(=O)(=O)C1 ZINC000004030075 555953635 /nfs/dbraw/zinc/95/36/35/555953635.db2.gz GDUOUTACDKELPR-IBGZPJMESA-N 0 0 432.542 2.356 50 10 IECARN CN(C)c1ccc(CN(C(=O)[C@H]2COc3ccccc3O2)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000004313007 555985255 /nfs/dbraw/zinc/98/52/55/555985255.db2.gz YCPQPVTUKBLFGX-GHTZIAJQSA-N 0 0 430.526 2.108 50 10 IECARN CCN(CC)c1ccc([C@@H]2NC(=O)N([C@@H]3CCS(=O)(=O)C3)C(C)=C2C(=O)OC)cc1 ZINC000032665992 556417252 /nfs/dbraw/zinc/41/72/52/556417252.db2.gz QIDYJQSQKNXSLJ-MJGOQNOKSA-N 0 0 435.546 2.233 50 10 IECARN COc1ccc(N(CCC(N)=O)CC(=O)N2CCC(C(=O)Nc3ccccc3)CC2)cc1 ZINC000032858043 556434275 /nfs/dbraw/zinc/43/42/75/556434275.db2.gz NHKWEBSBCZAKKU-UHFFFAOYSA-N 0 0 438.528 2.254 50 10 IECARN COc1ccc2ccc(O)c(CN3CCN(S(=O)(=O)N4C[C@@H](C)O[C@@H](C)C4)CC3)c2c1 ZINC000029168174 556469184 /nfs/dbraw/zinc/46/91/84/556469184.db2.gz YPOAWNMIDUFORL-CALCHBBNSA-N 0 0 449.573 2.026 50 10 IECARN COC(=O)C1=C(C)NC(=O)/C1=C\c1ccc(CNS(=O)(=O)c2ccc(Cl)cc2)o1 ZINC000030770071 556505747 /nfs/dbraw/zinc/50/57/47/556505747.db2.gz UTCYFXBXELSBQR-CXUHLZMHSA-N 0 0 436.873 2.372 50 10 IECARN CCC[C@]1(C(=O)[O-])[NH2+][C@H](c2cc(OC)ccc2O)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 ZINC000015305370 556517664 /nfs/dbraw/zinc/51/76/64/556517664.db2.gz UGJJHDCNDKZJEW-SMOZNVCYSA-N 0 0 438.480 2.470 50 10 IECARN C[C@H](C(=O)N[C@H]1C=CS(=O)(=O)C1)N1C(=O)/C(=C/c2cccc(Cl)c2)SC1=S ZINC000013572434 556522797 /nfs/dbraw/zinc/52/27/97/556522797.db2.gz FJZQFXAYGVTOAI-VTRAVEPZSA-N 0 0 442.971 2.357 50 10 IECARN CCN(C(=O)CN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S)[C@@H]1CCS(=O)(=O)C1 ZINC000013572681 556523305 /nfs/dbraw/zinc/52/33/05/556523305.db2.gz WPABPHYERKCDAZ-WJQTUHTMSA-N 0 0 442.559 2.063 50 10 IECARN C[C@@H](C(=O)N[C@H]1C=CS(=O)(=O)C1)N1C(=O)/C(=C/c2ccccc2Cl)SC1=S ZINC000013573827 556524021 /nfs/dbraw/zinc/52/40/21/556524021.db2.gz QZQTWQGURVLFCJ-VOFDWMSLSA-N 0 0 442.971 2.357 50 10 IECARN CCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](c1ccccc1O)[NH2+][C@]2(Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000229931584 556582945 /nfs/dbraw/zinc/58/29/45/556582945.db2.gz YDFXQMJFEDEDNF-XHOYROJHSA-N 0 0 433.464 2.205 50 10 IECARN CN(CCO)c1nc2ccccn2c(=O)c1/C=C1/SC(=S)N(Cc2ccco2)C1=O ZINC000033698833 556622657 /nfs/dbraw/zinc/62/26/57/556622657.db2.gz BPIRYXHUXSIYAF-RVDMUPIBSA-N 0 0 442.522 2.117 50 10 IECARN Cc1cc(C(=O)OCC(=O)N(C2CC2)[C@H]2CCS(=O)(=O)C2)c(C)n1-c1ccccc1 ZINC000016685168 556625483 /nfs/dbraw/zinc/62/54/83/556625483.db2.gz MIYSAYOLQAYDCF-IBGZPJMESA-N 0 0 430.526 2.429 50 10 IECARN COc1ccc(CN2C(=O)[N-]C(=O)C(=CNC3CC[NH+](Cc4ccccc4)CC3)C2=O)cc1 ZINC000100778186 556669411 /nfs/dbraw/zinc/66/94/11/556669411.db2.gz PRXYQVNCIDQJBQ-PXLXIMEGSA-N 0 0 448.523 2.412 50 10 IECARN CN1C(=O)/C(=C\c2c(=O)n3ccccc3nc2NCCCn2ccnc2)SC1=S ZINC000033933367 556742824 /nfs/dbraw/zinc/74/28/24/556742824.db2.gz QEBRNSHOACLTSO-SDNWHVSQSA-N 0 0 426.527 2.224 50 10 IECARN CCCNC(=O)C(=O)NC[C@H](c1ccc(N(C)C)cc1)N1CCN(c2ccccc2)CC1 ZINC000022999015 556841516 /nfs/dbraw/zinc/84/15/16/556841516.db2.gz ZLCNVDYHWQLWBY-HSZRJFAPSA-N 0 0 437.588 2.258 50 10 IECARN O=C(CCN1C(=O)/C(=C\c2cccs2)SC1=S)NCCCN1CCOCC1 ZINC000019791457 556915321 /nfs/dbraw/zinc/91/53/21/556915321.db2.gz VFPJBFNNTZWHNA-FYWRMAATSA-N 0 0 425.601 2.178 50 10 IECARN O=C(CCN1C(=O)/C(=C/c2cccs2)SC1=S)NCCCN1CCOCC1 ZINC000019893349 556940031 /nfs/dbraw/zinc/94/00/31/556940031.db2.gz VFPJBFNNTZWHNA-SQFISAMPSA-N 0 0 425.601 2.178 50 10 IECARN COc1cccc(N2C(=O)[N-]C(=O)C(=CNC3CC[NH+](Cc4ccccc4)CC3)C2=O)c1 ZINC000019996798 556957368 /nfs/dbraw/zinc/95/73/68/556957368.db2.gz GJGMCIAMGIIZOL-QNGOZBTKSA-N 0 0 434.496 2.416 50 10 IECARN O=C1[N-]C(=O)N(CCc2ccccc2)C(=O)C1=CNC1CC[NH+](Cc2ccccc2)CC1 ZINC000020023875 556966131 /nfs/dbraw/zinc/96/61/31/556966131.db2.gz LAQHVCGTQPCSKM-OQKWZONESA-N 0 0 432.524 2.446 50 10 IECARN COc1ccc(C)cc1S(=O)(=O)NC[C@H](c1ccc(N(C)C)cc1)N1CC[NH+](C)CC1 ZINC000023080583 556997789 /nfs/dbraw/zinc/99/77/89/556997789.db2.gz MPUBOUTWXPPXNE-OAQYLSRUSA-N 0 0 446.617 2.337 50 10 IECARN O=C(CN1CCN(Cc2ccc(F)cc2)C1=O)NCc1ccc(N2CCOCC2)cc1 ZINC000097985407 556999965 /nfs/dbraw/zinc/99/99/65/556999965.db2.gz DBSPUANVONQUQT-UHFFFAOYSA-N 0 0 426.492 2.216 50 10 IECARN COc1ccc(N2CCN(c3nccnc3SCC(=O)NC[C@H]3CCCO3)CC2)cc1 ZINC000033292968 557075966 /nfs/dbraw/zinc/07/59/66/557075966.db2.gz GJNBDDNZMQFJJH-LJQANCHMSA-N 0 0 443.573 2.199 50 10 IECARN COC(=O)c1ccc(N2C=C(C(=O)N3CCOCC3)S(=O)(=O)c3ccc(F)cc32)cc1 ZINC000049004032 557092331 /nfs/dbraw/zinc/09/23/31/557092331.db2.gz ZMJCKTBOQVMTFB-UHFFFAOYSA-N 0 0 446.456 2.238 50 10 IECARN CCCN1C(=O)/C(=C\c2c(=O)n3cccc(C)c3nc2N2CCOCC2)SC1=S ZINC000033330333 557114592 /nfs/dbraw/zinc/11/45/92/557114592.db2.gz HGMPLJPPZCYQJB-NTCAYCPXSA-N 0 0 430.555 2.451 50 10 IECARN CCOC(=O)c1ccc(N2C(=O)C[C@H](N3CCN(c4ccc(OC)cc4)CC3)C2=O)cc1 ZINC000100119079 557241435 /nfs/dbraw/zinc/24/14/35/557241435.db2.gz LTWRYPVZOXYTGW-NRFANRHFSA-N 0 0 437.496 2.326 50 10 IECARN CN(C)c1ccc(CN(C[C@H]2CCCO2)C(=O)COc2ccc(-n3cnnn3)cc2)cc1 ZINC000027794482 557274750 /nfs/dbraw/zinc/27/47/50/557274750.db2.gz GANKYSDECPRALC-JOCHJYFZSA-N 0 0 436.516 2.315 50 10 IECARN CN(C)c1ccc(CN(C[C@@H]2CCCO2)C(=O)COc2ccc(-n3cnnn3)cc2)cc1 ZINC000027794479 557274769 /nfs/dbraw/zinc/27/47/69/557274769.db2.gz GANKYSDECPRALC-QFIPXVFZSA-N 0 0 436.516 2.315 50 10 IECARN CCOc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2CCCN2C32C(=O)c3ccccc3C2=O)cc1 ZINC000102877459 557406649 /nfs/dbraw/zinc/40/66/49/557406649.db2.gz NZDGULHFSAAYQF-ZCNNSNEGSA-N 0 0 430.460 2.487 50 10 IECARN O=C(CCCN1C(=O)/C(=C\c2ccccc2F)SC1=S)N[C@H]1C=CS(=O)(=O)C1 ZINC000033585693 557415054 /nfs/dbraw/zinc/41/50/54/557415054.db2.gz XXTLPGLYXNXQOE-LERPTODRSA-N 0 0 440.543 2.234 50 10 IECARN O=C(CCN1C(=O)/C(=C\c2ccccc2Cl)SC1=S)N[C@@H]1CCS(=O)(=O)C1 ZINC000033585963 557415278 /nfs/dbraw/zinc/41/52/78/557415278.db2.gz RBESGAKGOWEJMS-ZMTLZGASSA-N 0 0 444.987 2.235 50 10 IECARN CCCCN1C(=O)[N-]C(=O)C(=CNC[C@H]2c3c(cc4c(c3OC)OCO4)CCN2C)C1=O ZINC000103089606 557417319 /nfs/dbraw/zinc/41/73/19/557417319.db2.gz DUZRJVRGWPLIEY-IPJDOKCGSA-N 0 0 444.488 2.145 50 10 IECARN COc1ccc(N2N=C(C)C(=Cc3c(=O)[nH]c(=O)n(-c4ccc(C)cc4)c3O)C2=O)cc1 ZINC000103807102 557441769 /nfs/dbraw/zinc/44/17/69/557441769.db2.gz RMVMGMYPZPOBBX-LDADJPATSA-N 0 0 432.436 2.355 50 10 IECARN O=C(CCCN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S)N[C@H]1CCS(=O)(=O)C1 ZINC000009477266 562971750 /nfs/dbraw/zinc/97/17/50/562971750.db2.gz FVWUTYPBKLCROA-QTNMRXCUSA-N 0 0 442.559 2.110 50 10 IECARN CCNc1nc2nnc(SCC(=O)Nc3ccc(OC)c(OC)c3)n2c(NCC)n1 ZINC000010165930 562978501 /nfs/dbraw/zinc/97/85/01/562978501.db2.gz XFNMZMPGWRVNQI-UHFFFAOYSA-N 0 0 432.510 2.131 50 10 IECARN COc1ccc(N2CCCN(C(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)CC2)cc1 ZINC000083947474 568786290 /nfs/dbraw/zinc/78/62/90/568786290.db2.gz TVBCKQJGWXAKPV-ZJOUEHCJSA-N 0 0 432.590 2.460 50 10 IECARN CC(C)C[C@]1(C(=O)[O-])[NH2+][C@H](c2ccc(O)cc2O)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 ZINC000169685615 569000497 /nfs/dbraw/zinc/00/04/97/569000497.db2.gz OEIHHDMEOYINQS-FIXDAVPBSA-N 0 0 438.480 2.413 50 10 IECARN C[C@]1(C(=O)[O-])[NH2+][C@H](c2cc(Br)ccc2O)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21 ZINC000169691724 569000589 /nfs/dbraw/zinc/00/05/89/569000589.db2.gz OUEZGDPEORRHDL-NLDJYOPPSA-N 0 0 445.269 2.448 50 10 IECARN COc1ccc(N2CCN(C(=O)Cn3ncc4c3ncnc4N3CCCCC3)CC2)cc1 ZINC000065295055 569131370 /nfs/dbraw/zinc/13/13/70/569131370.db2.gz BKJGBWQHACYMLQ-UHFFFAOYSA-N 0 0 435.532 2.174 50 10 IECARN COc1cc(-c2nnc3s/c(=C/c4ccc(N(C)C)cc4)c(=O)n32)cc(OC)c1OC ZINC000003641668 569211906 /nfs/dbraw/zinc/21/19/06/569211906.db2.gz HQWDOYHACMVGLV-VCHYOVAHSA-N 0 0 438.509 2.458 50 10 IECARN COCCCN1C(=O)/C(=C/c2c(NCCOC)nc3ccc(C)cn3c2=O)SC1=S ZINC000002326011 569274340 /nfs/dbraw/zinc/27/43/40/569274340.db2.gz HTDUDFHDMAWLJZ-PTNGSMBKSA-N 0 0 448.570 2.299 50 10 IECARN CC[C@@H](CO)Nc1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(CCOC)C1=O ZINC000002376670 569289425 /nfs/dbraw/zinc/28/94/25/569289425.db2.gz MKRDUZXIJLBSTP-OJNRTJSBSA-N 0 0 448.570 2.033 50 10 IECARN COc1ccc(N2CCN(CCNC(=O)C(=O)Nc3cc(C)nc4ccccc43)CC2)cc1 ZINC000056997807 569428792 /nfs/dbraw/zinc/42/87/92/569428792.db2.gz QPFCVYBHMVDTMN-UHFFFAOYSA-N 0 0 447.539 2.429 50 10 IECARN COc1ccc(N2CCN(C(=O)CSc3nc4cc(C)[nH]c4c(=O)n3C)CC2)cc1 ZINC000057521581 569438949 /nfs/dbraw/zinc/43/89/49/569438949.db2.gz JLPUZAFQFZGJMC-UHFFFAOYSA-N 0 0 427.530 2.020 50 10 IECARN CCOC(=O)N1CCN(C(=O)CN2C(=O)/C(=C/c3cccc(OC)c3)SC2=S)CC1 ZINC000009046852 569498418 /nfs/dbraw/zinc/49/84/18/569498418.db2.gz NAPSBEYPGDBVNN-VBKFSLOCSA-N 0 0 449.554 2.197 50 10 IECARN C[C@@H](C(=O)N(C)[C@H]1CCS(=O)(=O)C1)N1C(=O)/C(=C/c2ccccc2F)SC1=S ZINC000009302820 569520927 /nfs/dbraw/zinc/52/09/27/569520927.db2.gz VIMCYODAGUHURN-ULGHFJRLSA-N 0 0 442.559 2.061 50 10 IECARN CCOC(=O)CCc1c(C)c2cc(C[NH2+]CCCN3CCOCC3)c([O-])c(C)c2oc1=O ZINC000009304250 569521183 /nfs/dbraw/zinc/52/11/83/569521183.db2.gz MGYRYYYQQNCLLY-UHFFFAOYSA-N 0 0 446.544 2.423 50 10 IECARN CCN(C(=O)[C@@H](C)N1C(=O)/C(=C\c2ccccc2)SC1=S)[C@@H]1CCS(=O)(=O)C1 ZINC000009420828 569532720 /nfs/dbraw/zinc/53/27/20/569532720.db2.gz UGFHQQJBVRIYNJ-ZTUFEDMWSA-N 0 0 438.596 2.312 50 10 IECARN O=c1/c(=C/c2ccc(N3CCOCC3)cc2)sc2nc3cc(Br)cnc3n12 ZINC000000978856 132236448 /nfs/dbraw/zinc/23/64/48/132236448.db2.gz QAMWGPCXFJRGLH-SXGWCWSVSA-N 0 0 443.326 2.451 50 10 IECARN CCCN1C(=O)/C(=C/c2c(=O)n3cc(C)ccc3nc2N2CCN(C)CC2)SC1=S ZINC000002199481 132248647 /nfs/dbraw/zinc/24/86/47/132248647.db2.gz KURWVKFBWRDCKJ-VBKFSLOCSA-N 0 0 443.598 2.366 50 10 IECARN Cc1ccc(C)c(S(=O)(=O)N2CCN(c3cc4c(cc3[N+](=O)[O-])OCCO4)CC2)c1 ZINC000009220534 132309359 /nfs/dbraw/zinc/30/93/59/132309359.db2.gz BJZOSGQLVGSNNZ-UHFFFAOYSA-N 0 0 433.486 2.494 50 10 IECARN CCOc1ccc([C@@H]2CC(=O)NC(NC(=O)c3cc(OC)c(OC)c(OC)c3)=N2)cc1 ZINC000020925019 521241326 /nfs/dbraw/zinc/24/13/26/521241326.db2.gz MPUCRWAEJJFLOJ-INIZCTEOSA-N 0 0 427.457 2.458 50 10 IECARN CCOc1ccc([C@H]2CC(=O)NC(NC(=O)c3cc(OC)cc(OC)c3)=N2)cc1OC ZINC000020925121 521269490 /nfs/dbraw/zinc/26/94/90/521269490.db2.gz NZTUAGBYYVYGPM-QGZVFWFLSA-N 0 0 427.457 2.458 50 10 IECARN CN(C)c1ccc([C@@H](CNS(=O)(=O)c2cccc([N+](=O)[O-])c2)N2CCOCC2)cc1 ZINC000022665992 522243696 /nfs/dbraw/zinc/24/36/96/522243696.db2.gz PZWULXFGTIASOH-HXUWFJFHSA-N 0 0 434.518 2.013 50 10 IECARN COc1ccc(C(=O)NC2=N[C@H](c3ccc(OC)c(OC)c3OC)CC(=O)N2)cc1OC ZINC000020530877 523684249 /nfs/dbraw/zinc/68/42/49/523684249.db2.gz WNVRYENTBQCZNS-AWEZNQCLSA-N 0 0 443.456 2.077 50 10 IECARN CN1CCCc2cc([C@@H](CNC(=O)C(=O)NC3CCCCCC3)N3CCOCC3)ccc21 ZINC000021887064 523865111 /nfs/dbraw/zinc/86/51/11/523865111.db2.gz QSDXBTVAIKZFAX-HSZRJFAPSA-N 0 0 442.604 2.398 50 10 IECARN COCCNC(=O)[C@@H]1Cc2ccc(OC)cc2N2CCN(c3ccc(OC)cc3)C[C@H]12 ZINC000035871659 523915347 /nfs/dbraw/zinc/91/53/47/523915347.db2.gz KHAHPKXTIPBYRA-FYYLOGMGSA-N 0 0 425.529 2.334 50 10 IECARN CN1CCc2cc([C@@H](CNC(=O)C(=O)Nc3cc(F)ccc3F)N3CCOCC3)ccc21 ZINC000022734034 523998365 /nfs/dbraw/zinc/99/83/65/523998365.db2.gz JPQCODHHFROJQK-OAQYLSRUSA-N 0 0 444.482 2.085 50 10 IECARN COc1ccc(N2CCN(C(=O)CSc3nnc(-c4cccc(F)c4)n3N)CC2)cc1 ZINC000023475537 524413157 /nfs/dbraw/zinc/41/31/57/524413157.db2.gz RVFDBLTYQXLMTP-UHFFFAOYSA-N 0 0 442.520 2.248 50 10 IECARN COc1ccc(N2CCN(S(=O)(=O)c3cc4c(cc3Cl)NC(=O)CO4)CC2)cc1 ZINC000020491842 524429704 /nfs/dbraw/zinc/42/97/04/524429704.db2.gz UPMDTBBXYFCLCZ-UHFFFAOYSA-N 0 0 437.905 2.190 50 10 IECARN COc1ccccc1OCC(=O)NC[C@@H](c1ccc2c(c1)CCN2C)N1CCOCC1 ZINC000022733572 524662007 /nfs/dbraw/zinc/66/20/07/524662007.db2.gz MTDSVJYVDOOLFK-NRFANRHFSA-N 0 0 425.529 2.256 50 10 IECARN COc1cccc(-n2cccc2/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)c1 ZINC000020211434 525753776 /nfs/dbraw/zinc/75/37/76/525753776.db2.gz ITDQPPBNJHUDAW-WOSMYTDYSA-N 0 0 429.483 2.107 50 10 IECARN O=C(CCN1C(=O)/C(=C\c2ccccc2Cl)SC1=S)N[C@H]1CCS(=O)(=O)C1 ZINC000033585964 526477438 /nfs/dbraw/zinc/47/74/38/526477438.db2.gz RBESGAKGOWEJMS-IGVUGNCQSA-N 0 0 444.987 2.235 50 10 IECARN CCCCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CCN(C)CC2)SC1=S ZINC000002388426 535262447 /nfs/dbraw/zinc/26/24/47/535262447.db2.gz AXPDACFYRIGESK-PEZBUJJGSA-N 0 0 443.598 2.448 50 10 IECARN COc1ccc(N2CCN(C(=O)C3CCN(S(=O)(=O)c4ccccc4)CC3)CC2)cc1 ZINC000002998783 536677816 /nfs/dbraw/zinc/67/78/16/536677816.db2.gz CBKIFZDNVUNIRT-UHFFFAOYSA-N 0 0 443.569 2.445 50 10 IECARN COc1ccc(N2CCN(C(=O)CN(c3ccc(Cl)cc3)S(C)(=O)=O)CC2)cc1 ZINC000000916518 536681288 /nfs/dbraw/zinc/68/12/88/536681288.db2.gz IIBRJGHLHZZWML-UHFFFAOYSA-N 0 0 437.949 2.463 50 10 IECARN COc1ccc(N2CCN(CC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)CC2)cc1 ZINC000014195331 536694760 /nfs/dbraw/zinc/69/47/60/536694760.db2.gz KVDFGDPNCQZKGL-UHFFFAOYSA-N 0 0 435.528 2.254 50 10 IECARN COc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)ccc1OS(=O)(=O)c1ccc(F)cc1 ZINC000002189159 555756282 /nfs/dbraw/zinc/75/62/82/555756282.db2.gz MSTLGIGFKQTUQT-UHFFFAOYSA-N 0 0 448.428 2.036 50 10 IECARN CN1C(=O)C(=Cc2ccccc2OCCOc2ccc([N+](=O)[O-])cc2)C(=O)N(C)C1=O ZINC000002997348 556156112 /nfs/dbraw/zinc/15/61/12/556156112.db2.gz HKLPLZNWZKJBJP-UHFFFAOYSA-N 0 0 425.397 2.486 50 10 IECARN COc1ccc(/C=C2/SC(=S)N(CCC(=O)NCCCN3CCOCC3)C2=O)cc1 ZINC000013774556 556306933 /nfs/dbraw/zinc/30/69/33/556306933.db2.gz KXSNVVSYKOZLSU-OBGWFSINSA-N 0 0 449.598 2.125 50 10 IECARN C[C@]1(C(=O)[O-])[NH2+][C@H](c2cc(Br)ccc2O)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21 ZINC000015276004 556514188 /nfs/dbraw/zinc/51/41/88/556514188.db2.gz OUEZGDPEORRHDL-ROYATCLZSA-N 0 0 445.269 2.448 50 10 IECARN C[C@@H](C(=O)N[C@@H]1C=CS(=O)(=O)C1)N1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S ZINC000013572538 556523284 /nfs/dbraw/zinc/52/32/84/556523284.db2.gz LWRYXBSUBVADPG-VHSBBYLZSA-N 0 0 442.971 2.357 50 10 IECARN CN(C(=O)CN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S)[C@H]1CCS(=O)(=O)C1 ZINC000013574825 556525077 /nfs/dbraw/zinc/52/50/77/556525077.db2.gz SVKYRVGTZXUIPX-JDJXIZLWSA-N 0 0 436.580 2.090 50 10 IECARN O=C(CCCN1C(=O)/C(=C/c2ccccc2F)SC1=S)N[C@H]1C=CS(=O)(=O)C1 ZINC000013655510 556546000 /nfs/dbraw/zinc/54/60/00/556546000.db2.gz XXTLPGLYXNXQOE-OJNRTJSBSA-N 0 0 440.543 2.234 50 10 IECARN CCN1C(=O)[C@@H]2[C@H](c3ccccc3O)[NH2+][C@](Cc3c[nH]c4ccccc34)(C(=O)[O-])[C@H]2C1=O ZINC000245380388 556583655 /nfs/dbraw/zinc/58/36/55/556583655.db2.gz YDFXQMJFEDEDNF-VKDGWMQASA-N 0 0 433.464 2.205 50 10 IECARN CN(Cc1ccc(N2CCOCC2)cc1)C(=O)CNC(=O)c1ccc(Br)o1 ZINC000016134541 556585081 /nfs/dbraw/zinc/58/50/81/556585081.db2.gz CBJWURNVKCTKBD-UHFFFAOYSA-N 0 0 436.306 2.267 50 10 IECARN CCOC(=O)c1ccc(N2C(=O)C[C@@H](N3CCN(c4ccc(OC)cc4)CC3)C2=O)cc1 ZINC000018325096 556689707 /nfs/dbraw/zinc/68/97/07/556689707.db2.gz LTWRYPVZOXYTGW-OAQYLSRUSA-N 0 0 437.496 2.326 50 10 IECARN Cc1cc(C(=O)CN2CCN(S(C)(=O)=O)CC2)c(C)n1-c1ccc(OC(F)F)cc1 ZINC000096794927 556845962 /nfs/dbraw/zinc/84/59/62/556845962.db2.gz CEFMMNMWAPZAEO-UHFFFAOYSA-N 0 0 441.500 2.455 50 10 IECARN CN1CCN(C(=O)CN2C(=O)/C(=C/c3cccc(Br)c3)SC2=S)CC1 ZINC000019791699 556915145 /nfs/dbraw/zinc/91/51/45/556915145.db2.gz RTCRTXHBOPWYJL-UVTDQMKNSA-N 0 0 440.388 2.424 50 10 IECARN COc1ccc(O)c([C@@H]2[NH2+][C@](C)(C(=O)[O-])[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@H]23)c1 ZINC000019848603 556930131 /nfs/dbraw/zinc/93/01/31/556930131.db2.gz UEGQDGLWFFLESP-DLRJPAPCSA-N 0 0 430.844 2.348 50 10 IECARN COc1ccc(CC(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CC[NH+](C)CC2)cc1OC ZINC000023080562 556997777 /nfs/dbraw/zinc/99/77/77/556997777.db2.gz FFGOMEANYHLOEW-JOCHJYFZSA-N 0 0 440.588 2.417 50 10 IECARN COc1ccc(N2CCN(c3ncc(S(=O)(=O)c4ccccc4)c(N)n3)CC2)cc1 ZINC000033301813 557083440 /nfs/dbraw/zinc/08/34/40/557083440.db2.gz YHFDUTURAQANPB-UHFFFAOYSA-N 0 0 425.514 2.227 50 10 IECARN O=C1/C(=C\N2CCN(Cc3ccc4c(c3)OCO4)CC2)SC(=S)N1C[C@@H]1CCCO1 ZINC000101483283 557287960 /nfs/dbraw/zinc/28/79/60/557287960.db2.gz WQYSHHVCGHXWTG-HUCUOGIVSA-N 0 0 447.582 2.414 50 10 IECARN CCCNC(=O)N(C)CC(=O)N1N=C(c2cccn2C)C[C@@H]1c1ccc2c(c1)OCO2 ZINC000050331536 557376409 /nfs/dbraw/zinc/37/64/09/557376409.db2.gz FRZPPCZKYWWPLT-GOSISDBHSA-N 0 0 425.489 2.483 50 10 IECARN CN(C(=O)CCN1C(=O)/C(=C\c2cccc(F)c2)SC1=S)[C@H]1CCS(=O)(=O)C1 ZINC000033543181 557409452 /nfs/dbraw/zinc/40/94/52/557409452.db2.gz ZVYKZOHDKLSVGF-GWQWUEFDSA-N 0 0 442.559 2.063 50 10 IECARN O=C(CCN1C(=O)/C(=C\C=C\c2ccccc2)SC1=S)N[C@@H]1CCS(=O)(=O)C1 ZINC000033558522 557410843 /nfs/dbraw/zinc/41/08/43/557410843.db2.gz CBTFVYKADSXHAX-KXPJREEDSA-N 0 0 436.580 2.137 50 10 IECARN COCCN1C(=O)/C(=C\c2c(=O)n3ccccc3nc2N2CCSCC2)SC1=S ZINC000102900138 557411416 /nfs/dbraw/zinc/41/14/16/557411416.db2.gz PYYCAYUNRQRUQR-WYMLVPIESA-N 0 0 448.595 2.095 50 10 IECARN O=C(CCN1C(=O)/C(=C\c2ccccc2Cl)SC1=S)N[C@@H]1C=CS(=O)(=O)C1 ZINC000033584726 557414983 /nfs/dbraw/zinc/41/49/83/557414983.db2.gz UROQINIMQDOYCG-ZMTLZGASSA-N 0 0 442.971 2.358 50 10 IECARN C[C@H](C(=O)N[C@@H]1C=CS(=O)(=O)C1)N1C(=O)/C(=C/c2cccc(Cl)c2)SC1=S ZINC000009252642 562968483 /nfs/dbraw/zinc/96/84/83/562968483.db2.gz FJZQFXAYGVTOAI-RMGFKRFNSA-N 0 0 442.971 2.357 50 10 IECARN CCN(C(=O)CCN1C(=O)/C(=C/c2ccccc2)SC1=S)[C@H]1CCS(=O)(=O)C1 ZINC000009429799 562970611 /nfs/dbraw/zinc/97/06/11/562970611.db2.gz CECFNWDEESZLIB-JORMNFRLSA-N 0 0 438.596 2.314 50 10 IECARN COc1ccc(N2CCN(C(=O)Cn3c4ccccc4c4cnn(C)c(=O)c43)CC2)cc1 ZINC000064775834 568954857 /nfs/dbraw/zinc/95/48/57/568954857.db2.gz YOPCXAMLLARKGI-UHFFFAOYSA-N 0 0 431.496 2.246 50 10 IECARN COc1ccc(N2CCN(C(=O)c3nn(-c4ccccc4)c4c3ncn(C)c4=O)CC2)cc1 ZINC000064998191 569085162 /nfs/dbraw/zinc/08/51/62/569085162.db2.gz KKJDWAIUIGGGDX-UHFFFAOYSA-N 0 0 444.495 2.090 50 10 IECARN COc1ccc(N2CCN(C(=O)c3ccc(NC(C)=O)cc3N3CCOCC3)CC2)cc1 ZINC000065166127 569112566 /nfs/dbraw/zinc/11/25/66/569112566.db2.gz ZIUHKKFNIWMJRL-UHFFFAOYSA-N 0 0 438.528 2.453 50 10 IECARN COc1ccc(N2CCN(C(=O)Cn3ccc4ccc(N5CCOCC5)nc43)CC2)cc1 ZINC000065212098 569116734 /nfs/dbraw/zinc/11/67/34/569116734.db2.gz IEEBNUVRPCKEOV-UHFFFAOYSA-N 0 0 435.528 2.230 50 10 IECARN O=C(NCc1ccc(N2CCOCC2)cc1)[C@@H]1CCCN(c2cnc3nccnc3c2)C1 ZINC000065227155 569118022 /nfs/dbraw/zinc/11/80/22/569118022.db2.gz DWHVDJQTXYMUSR-LJQANCHMSA-N 0 0 432.528 2.394 50 10 IECARN COc1cc(-c2nc3s/c(=C\c4ccc(N(C)C)cc4)c(=O)n3n2)cc(OC)c1OC ZINC000002233671 569210792 /nfs/dbraw/zinc/21/07/92/569210792.db2.gz PPXLBOUVBSWOJF-ZDLGFXPLSA-N 0 0 438.509 2.458 50 10 IECARN O=C(NCc1ccc(N2CCOCC2)cc1)C1CCN(c2cnc3nccnc3c2)CC1 ZINC000096101904 569381793 /nfs/dbraw/zinc/38/17/93/569381793.db2.gz FIUNTUSFWDWLDR-UHFFFAOYSA-N 0 0 432.528 2.394 50 10 IECARN COc1ccc(N2CCN(C(=O)[C@H]3CC(=O)N(c4n[nH]c5cccc(F)c54)C3)CC2)cc1 ZINC000096344219 569396925 /nfs/dbraw/zinc/39/69/25/569396925.db2.gz DUNPMWCVJXVWQK-HNNXBMFYSA-N 0 0 437.475 2.412 50 10 IECARN CCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](c1cc(Br)ccc1O)[NH2+][C@]2(C)C(=O)[O-] ZINC000230030602 569418228 /nfs/dbraw/zinc/41/82/28/569418228.db2.gz ZFHYRRQDRMRWQZ-NUXNZHGMSA-N 0 0 425.279 2.044 50 10 IECARN CCN1C(=O)C(=Cc2cc(I)c(O)c(OC)c2)C(=O)N(CC)C1=O ZINC000002773006 569420939 /nfs/dbraw/zinc/42/09/39/569420939.db2.gz VSKATLUHUUBCQO-UHFFFAOYSA-N 0 0 444.225 2.219 50 10 IECARN CCc1ccc(NC(=O)[C@@H]2CC(=O)NC(N3CCN(c4ccc(OC)cc4)CC3)=N2)cc1 ZINC000008758179 569474168 /nfs/dbraw/zinc/47/41/68/569474168.db2.gz KTOVHHLFBYKLQW-NRFANRHFSA-N 0 0 435.528 2.263 50 10 IECARN CCOC(=O)N1CCN(C(=O)CN2C(=O)/C(=C\c3cccs3)SC2=S)CC1 ZINC000008820219 569477052 /nfs/dbraw/zinc/47/70/52/569477052.db2.gz AOZLEDOPMFIJAS-JLHYYAGUSA-N 0 0 425.557 2.250 50 10 IECARN CN(C)c1ccc(CN(C(=O)COc2cccc([N+](=O)[O-])c2)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000008846296 569479051 /nfs/dbraw/zinc/47/90/51/569479051.db2.gz YSRZXWGUVXRRMR-IBGZPJMESA-N 0 0 447.513 2.256 50 10 IECARN CCOCCCN1C(=O)/C(=C/c2c(NCCOC)nc3ccccn3c2=O)SC1=S ZINC000008858020 569479855 /nfs/dbraw/zinc/47/98/55/569479855.db2.gz NTBRBVLQKYVHGV-SQFISAMPSA-N 0 0 448.570 2.381 50 10 IECARN C[C@H](C(=O)NCCCn1ccnc1)N1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S ZINC000009187696 569510380 /nfs/dbraw/zinc/51/03/80/569510380.db2.gz ULZLEXGOAVWUNV-OMJMQIJPSA-N 0 0 444.538 2.408 50 10 IECARN C[C@H](C(=O)NCCc1c[nH]cn1)N1C(=O)C(=Cc2ccc3c(c2)OCO3)SC1=S ZINC000009187718 569510410 /nfs/dbraw/zinc/51/04/10/569510410.db2.gz HNBNKCCGYPDGQT-CRZGJZTJSA-N 0 0 430.511 2.087 50 10 IECARN CCN(C(=O)[C@H](C)N1C(=O)/C(=C\c2ccccc2)SC1=S)[C@@H]1CCS(=O)(=O)C1 ZINC000009420830 569532704 /nfs/dbraw/zinc/53/27/04/569532704.db2.gz UGFHQQJBVRIYNJ-HYIULROMSA-N 0 0 438.596 2.312 50 10 IECARN CCN(C(=O)[C@H](C)N1C(=O)/C(=C\c2ccccc2)SC1=S)[C@H]1CCS(=O)(=O)C1 ZINC000009420831 569532730 /nfs/dbraw/zinc/53/27/30/569532730.db2.gz UGFHQQJBVRIYNJ-VAKKOWHLSA-N 0 0 438.596 2.312 50 10 IECARN Cc1cc(C(=O)CN2CCCC2)c(C)n1-c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000009868163 569572252 /nfs/dbraw/zinc/57/22/52/569572252.db2.gz PLTXSKKXKBEORW-UHFFFAOYSA-N 0 0 431.558 2.394 50 10 IECARN CCOc1ccc(N(CC(=O)N2CCN(c3ccc(OC)cc3)CC2)S(C)(=O)=O)cc1 ZINC000000916535 132233983 /nfs/dbraw/zinc/23/39/83/132233983.db2.gz VDCMLHPPYRLLGQ-UHFFFAOYSA-N 0 0 447.557 2.209 50 10 IECARN COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)c3ccccc3Cl)CC2)cc1 ZINC000009570070 132235563 /nfs/dbraw/zinc/23/55/63/132235563.db2.gz YGDKERIDLXZBGR-UHFFFAOYSA-N 0 0 437.949 2.230 50 10 IECARN Cc1ccc2nc(N3CCN(C)CC3)c(/C=C3\SC(=S)N(C(C)C)C3=O)c(=O)n2c1 ZINC000002366664 132253009 /nfs/dbraw/zinc/25/30/09/132253009.db2.gz WSBOWKVBMXMIDY-WJDWOHSUSA-N 0 0 443.598 2.364 50 10 IECARN CN(C)c1ccc(CNC(=O)CN2CCSc3ccc(S(=O)(=O)N(C)C)cc32)cc1 ZINC000008610958 132288475 /nfs/dbraw/zinc/28/84/75/132288475.db2.gz STNLKEYPDYMEPG-UHFFFAOYSA-N 0 0 448.614 2.231 50 10 IECARN Cc1ccc(C)n1-c1cc([N+](=O)[O-])ccc1N1CCN(S(=O)(=O)c2cn(C)cn2)CC1 ZINC000008622559 132288868 /nfs/dbraw/zinc/28/88/68/132288868.db2.gz BJGAEDRBKVOCQI-UHFFFAOYSA-N 0 0 444.517 2.247 50 10 IECARN CCCCCCn1c(N2CCN(c3ccc(OC)cc3)CC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000009281052 132312232 /nfs/dbraw/zinc/31/22/32/132312232.db2.gz GOEXHWIVAOJWDY-UHFFFAOYSA-N 0 0 440.548 2.339 50 10 IECARN COc1ccc(N2CCN(C(=O)CNC(=O)c3cc4cc(OC)ccc4n3C)CC2)cc1 ZINC000013727379 132354212 /nfs/dbraw/zinc/35/42/12/132354212.db2.gz MDBQOWVMMBSANP-UHFFFAOYSA-N 0 0 436.512 2.274 50 10 IECARN CCOc1ccc(NC(=O)C(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCOCC2)cc1 ZINC000022998931 521046921 /nfs/dbraw/zinc/04/69/21/521046921.db2.gz SDUPQNAUCLYDEY-JOCHJYFZSA-N 0 0 440.544 2.280 50 10 IECARN CCOc1ccccc1[C@@H]1CC(=O)NC(NC(=O)c2cc(OC)c(OC)c(OC)c2)=N1 ZINC000020924919 521581374 /nfs/dbraw/zinc/58/13/74/521581374.db2.gz QWRMQNHQNZGTSU-HNNXBMFYSA-N 0 0 427.457 2.458 50 10 IECARN CN(CC(=O)NN1C(=O)NC2(CCCCC2)C1=O)Cc1ccc(N2CCCCC2)cc1 ZINC000012596475 522492158 /nfs/dbraw/zinc/49/21/58/522492158.db2.gz SRMNNFPJYBONPS-UHFFFAOYSA-N 0 0 427.549 2.395 50 10 IECARN COc1cc(OC)cc(C(=O)NC[C@H](c2ccc3c(c2)CCN3C)N2CCOCC2)c1 ZINC000022733201 522854002 /nfs/dbraw/zinc/85/40/02/522854002.db2.gz GOXONKQBSCUECZ-HSZRJFAPSA-N 0 0 425.529 2.499 50 10 IECARN COCCN(CC(=O)N1N=C(c2cccn2C)C[C@@H]1c1cc(OC)ccc1OC)C(C)=O ZINC000035963734 523653194 /nfs/dbraw/zinc/65/31/94/523653194.db2.gz PFXGWLDJJBUGLZ-OAQYLSRUSA-N 0 0 442.516 2.215 50 10 IECARN CN1CCc2cc([C@H](CNS(=O)(=O)c3ccc(F)cc3F)N3CCOCC3)ccc21 ZINC000022735714 523999232 /nfs/dbraw/zinc/99/92/32/523999232.db2.gz UWLXURUZUWJVDL-FQEVSTJZSA-N 0 0 437.512 2.309 50 10 IECARN COc1ccc(N2CCN(C(=O)CCCNC(=O)[C@H]3COc4ccccc4O3)CC2)cc1 ZINC000012324260 524409135 /nfs/dbraw/zinc/40/91/35/524409135.db2.gz JQIXWQJMLVBQFP-JOCHJYFZSA-N 0 0 439.512 2.080 50 10 IECARN COc1ccc(N2CCN(Cc3cc(=O)c(OC)cn3CC(=O)NC(C)(C)C)CC2)cc1 ZINC000022698821 524427072 /nfs/dbraw/zinc/42/70/72/524427072.db2.gz OFUPLJMZYZKQAR-UHFFFAOYSA-N 0 0 442.560 2.102 50 10 IECARN COc1ccc(N2CCN(S(=O)(=O)c3ccc(OC)c(OC)c3)CC2)c([N+](=O)[O-])c1 ZINC000009891921 524429896 /nfs/dbraw/zinc/42/98/96/524429896.db2.gz ZLJVKURBLWYDFB-UHFFFAOYSA-N 0 0 437.474 2.132 50 10 IECARN COc1ccc(OCC(=O)NC[C@@H](c2ccc3c(c2)CCN3C)N2CCOCC2)cc1 ZINC000022733578 524932991 /nfs/dbraw/zinc/93/29/91/524932991.db2.gz LKCWHVCBZWRRLB-QHCPKHFHSA-N 0 0 425.529 2.256 50 10 IECARN Cc1cc(C(=O)CSc2nnc(N)n2C2CC2)c(C)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000012522914 526215294 /nfs/dbraw/zinc/21/52/94/526215294.db2.gz CITUOCKAWZLTOD-UHFFFAOYSA-N 0 0 446.558 2.225 50 10 IECARN O=C(COC(=O)CNC(=O)c1ccccc1)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000012311632 526908821 /nfs/dbraw/zinc/90/88/21/526908821.db2.gz QIVQOJQDSYQEEF-UHFFFAOYSA-N 0 0 442.427 2.374 50 10 IECARN CN1CCCc2cc([C@H](CNC(=O)C(=O)Nc3ccc(F)cc3)N3CCOCC3)ccc21 ZINC000013008709 536397164 /nfs/dbraw/zinc/39/71/64/536397164.db2.gz LJYNSQUKOIRNDH-QFIPXVFZSA-N 0 0 440.519 2.336 50 10 IECARN COc1ccc(N2CCN(C(=O)CN(c3ccccc3Cl)S(C)(=O)=O)CC2)cc1 ZINC000000916703 536681303 /nfs/dbraw/zinc/68/13/03/536681303.db2.gz IOGJCKCTIGTCHG-UHFFFAOYSA-N 0 0 437.949 2.463 50 10 IECARN COc1ccc(N2CCN(C(=O)CCn3cnc4c(cnn4C(C)(C)C)c3=O)CC2)cc1 ZINC000013516602 536681367 /nfs/dbraw/zinc/68/13/67/536681367.db2.gz HTHKGGLKONZUIO-UHFFFAOYSA-N 0 0 438.532 2.096 50 10 IECARN COc1ccc(N2CCN(C(=O)COC(=O)c3cncc(Br)c3)CC2)cc1 ZINC000003555491 536683396 /nfs/dbraw/zinc/68/33/96/536683396.db2.gz TXAXNAOIYMMOBQ-UHFFFAOYSA-N 0 0 434.290 2.358 50 10 IECARN CN(C)c1ccc(CN(C(=O)[C@@H]2COc3ccccc3O2)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000001100573 555628695 /nfs/dbraw/zinc/62/86/95/555628695.db2.gz YCPQPVTUKBLFGX-NQIIRXRSSA-N 0 0 430.526 2.108 50 10 IECARN O=C(CCN1C(=O)/C(=C/c2ccccc2F)SC1=S)NCCCN1CCOCC1 ZINC000008765634 556212333 /nfs/dbraw/zinc/21/23/33/556212333.db2.gz JXTUGRUBLYQQIT-VKAVYKQESA-N 0 0 437.562 2.256 50 10 IECARN COCCCNc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(CCCOC)C1=O ZINC000008779025 556214232 /nfs/dbraw/zinc/21/42/32/556214232.db2.gz RWEGPNRCNMCFTL-SQFISAMPSA-N 0 0 448.570 2.381 50 10 IECARN COc1cccc(C=C2C(=O)N(C)C(=S)N(C)C2=O)c1OCC(=O)Nc1ccccc1 ZINC000009260228 556267995 /nfs/dbraw/zinc/26/79/95/556267995.db2.gz DMNFBWICOQVWSV-UHFFFAOYSA-N 0 0 439.493 2.311 50 10 IECARN O=C1/C(=C\c2c(=O)n3ccccc3nc2NCCO)SC(=S)N1Cc1ccco1 ZINC000013403768 556504634 /nfs/dbraw/zinc/50/46/34/556504634.db2.gz WSACRMYTMAYKCV-GXDHUFHOSA-N 0 0 428.495 2.093 50 10 IECARN C[C@H](C(=O)N(C)[C@@H]1CCS(=O)(=O)C1)N1C(=O)/C(=C/c2cccc(F)c2)SC1=S ZINC000013573126 556523492 /nfs/dbraw/zinc/52/34/92/556523492.db2.gz MGCXBLGANYGANY-LPCGNRLVSA-N 0 0 442.559 2.061 50 10 IECARN C[C@@H](O)C[NH2+]Cc1cc(I)cc(I)c1[O-] ZINC000048277696 556524440 /nfs/dbraw/zinc/52/44/40/556524440.db2.gz FMBMCGIWOXEDFS-ZCFIWIBFSA-N 0 0 433.027 2.072 50 10 IECARN C[C@H](O)C[NH2+]Cc1cc(I)cc(I)c1[O-] ZINC000048277694 556524561 /nfs/dbraw/zinc/52/45/61/556524561.db2.gz FMBMCGIWOXEDFS-LURJTMIESA-N 0 0 433.027 2.072 50 10 IECARN C[C@H](C(=O)N(C)[C@H]1CCS(=O)(=O)C1)N1C(=O)/C(=C/c2ccc(F)cc2)SC1=S ZINC000013574860 556525057 /nfs/dbraw/zinc/52/50/57/556525057.db2.gz CGPUIQAUKIUJQH-XIXTVHHOSA-N 0 0 442.559 2.061 50 10 IECARN C[C@@H](C(=O)N(C)[C@H]1CCS(=O)(=O)C1)N1C(=O)/C(=C/c2ccc(F)cc2)SC1=S ZINC000013574856 556525059 /nfs/dbraw/zinc/52/50/59/556525059.db2.gz CGPUIQAUKIUJQH-FFOBGPNNSA-N 0 0 442.559 2.061 50 10 IECARN CCN(C(=O)[C@@H](C)N1C(=O)/C(=C/c2cccs2)SC1=S)[C@H]1CCS(=O)(=O)C1 ZINC000013575178 556525305 /nfs/dbraw/zinc/52/53/05/556525305.db2.gz BOSHFUUYXQYLIF-KMEGAEJISA-N 0 0 444.625 2.373 50 10 IECARN C[C@H](C(=O)N[C@H]1C=CS(=O)(=O)C1)N1C(=O)/C(=C/C=C/c2ccccc2)SC1=S ZINC000013575826 556525894 /nfs/dbraw/zinc/52/58/94/556525894.db2.gz KWGTVODLZUDOMP-CSFKMWRFSA-N 0 0 434.564 2.259 50 10 IECARN COc1cc(/C=C2\SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)cc(OC)c1OC ZINC000013618542 556535843 /nfs/dbraw/zinc/53/58/43/556535843.db2.gz MJTFSBYILWSRQF-KSSSLANASA-N 0 0 429.541 2.101 50 10 IECARN CCNc1nc2nnc(SC[C@H]3CN(Cc4ccccc4)CCO3)n2c(NCC)n1 ZINC000016097334 556582697 /nfs/dbraw/zinc/58/26/97/556582697.db2.gz NZCMAMUEDGOQGW-MRXNPFEDSA-N 0 0 428.566 2.376 50 10 IECARN COc1ccc(N2CCN(c3nc(-c4cnc(N5CCCC5)nc4C)cc(=O)[nH]3)CC2)cc1 ZINC000035655403 556589365 /nfs/dbraw/zinc/58/93/65/556589365.db2.gz APVFNELYXKTJNT-UHFFFAOYSA-N 0 0 447.543 2.471 50 10 IECARN CC1=NN(c2ccc(C)c(C)c2)C(=O)C1=CNc1ccc(S(=O)(=O)NCCO)cc1 ZINC000016312058 556599763 /nfs/dbraw/zinc/59/97/63/556599763.db2.gz JIWJZUHLVLPIOI-DEDYPNTBSA-N 0 0 428.514 2.293 50 10 IECARN COc1ccc(N2C(=O)[N-]C(=O)C(=CNc3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)cc1 ZINC000100758615 556667246 /nfs/dbraw/zinc/66/72/46/556667246.db2.gz JWHDXWKVCXSULB-AQTBWJFISA-N 0 0 447.451 2.072 50 10 IECARN COc1ccc(C)cc1NC(=O)C(=O)NC[C@@H](c1ccc(N(C)C)cc1)N1CCOCC1 ZINC000022998917 556841343 /nfs/dbraw/zinc/84/13/43/556841343.db2.gz AOZGBHUQUFEMEM-NRFANRHFSA-N 0 0 440.544 2.198 50 10 IECARN CCCNC(=O)C(=O)NC[C@@H](c1ccc(N(C)C)cc1)N1CCN(c2ccccc2)CC1 ZINC000022999017 556841496 /nfs/dbraw/zinc/84/14/96/556841496.db2.gz ZLCNVDYHWQLWBY-QHCPKHFHSA-N 0 0 437.588 2.258 50 10 IECARN CCOC(=O)c1c(C)c(C(=O)OCCOC)sc1N=CC1C(=O)OC(C)(C)OC1=O ZINC000023127158 557011844 /nfs/dbraw/zinc/01/18/44/557011844.db2.gz TTWWQXMMAIYKGM-UHFFFAOYSA-N 0 0 441.458 2.168 50 10 IECARN Cc1nn(CCC(=O)NCc2ccc(N(C)C)cc2)c(C)c1S(=O)(=O)N1CCCCC1 ZINC000045998147 557015713 /nfs/dbraw/zinc/01/57/13/557015713.db2.gz KVCKDZNCEOXOMR-UHFFFAOYSA-N 0 0 447.605 2.447 50 10 IECARN COc1ccc(N2CCN(c3nccnc3SCC(=O)NC[C@@H]3CCCO3)CC2)cc1 ZINC000033292967 557075986 /nfs/dbraw/zinc/07/59/86/557075986.db2.gz GJNBDDNZMQFJJH-IBGZPJMESA-N 0 0 443.573 2.199 50 10 IECARN CCCC1=NN(c2ccc(F)cc2)C(=O)C1=CNCCN1CCN(C(=S)NCC)CC1 ZINC000096602834 557203766 /nfs/dbraw/zinc/20/37/66/557203766.db2.gz HWYSJKWJBBJKSX-KNTRCKAVSA-N 0 0 446.596 2.314 50 10 IECARN Cc1nn(C)c(C)c1/C=C1/SC(N2CCN(S(=O)(=O)c3ccccc3)CC2)=NC1=O ZINC000101406593 557284103 /nfs/dbraw/zinc/28/41/03/557284103.db2.gz IRSOFKBPGHIGJS-QGOAFFKASA-N 0 0 445.570 2.014 50 10 IECARN CCn1cc(/C=C2/SC(N3CCN(S(=O)(=O)c4ccccc4)CC3)=NC2=O)c(C)n1 ZINC000101406598 557284129 /nfs/dbraw/zinc/28/41/29/557284129.db2.gz VXHPZBJFVZQPGS-QGOAFFKASA-N 0 0 445.570 2.188 50 10 IECARN CCOCCCN1C(=O)/C(=C\c2c(NCCOC)nc3ccccn3c2=O)SC1=S ZINC000102824291 557393993 /nfs/dbraw/zinc/39/39/93/557393993.db2.gz NTBRBVLQKYVHGV-FYWRMAATSA-N 0 0 448.570 2.381 50 10 IECARN CCOc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2CCCN2C32C(=O)c3ccccc3C2=O)cc1 ZINC000102877464 557406555 /nfs/dbraw/zinc/40/65/55/557406555.db2.gz NZDGULHFSAAYQF-AQNXPRMDSA-N 0 0 430.460 2.487 50 10 IECARN C[C@@H](C(=O)N[C@@H]1CCS(=O)(=O)C1)N1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S ZINC000009054119 562966784 /nfs/dbraw/zinc/96/67/84/562966784.db2.gz KBXYGTSJFRYESQ-VHSBBYLZSA-N 0 0 444.987 2.233 50 10 IECARN CC1CCN(C(=O)Cn2cc(C=C3C(=O)N(C)C(=S)N(C)C3=O)c3ccccc32)CC1 ZINC000005945880 568739228 /nfs/dbraw/zinc/73/92/28/568739228.db2.gz VNYMYFLBHCQNLH-UHFFFAOYSA-N 0 0 438.553 2.499 50 10 IECARN COc1cc(/C=C2\C(C)=NN(c3ccc(S(N)(=O)=O)cc3)C2=O)cc(OC)c1OC ZINC000006026758 568740258 /nfs/dbraw/zinc/74/02/58/568740258.db2.gz FOLZXCCARFHXBY-CXUHLZMHSA-N 0 0 431.470 2.166 50 10 IECARN CS(=O)(=O)Oc1ccc(/C=C2\C(=N)N3N=C(c4cccnc4)SC3=NC2=O)cc1 ZINC000006144812 568846080 /nfs/dbraw/zinc/84/60/80/568846080.db2.gz SEKHTFNFTZJYEN-DIQJHTJGSA-N 0 0 427.467 2.087 50 10 IECARN NS(=O)(=O)c1ccc(N2N=C(C(F)(F)F)/C(=C/c3ccc4c(c3)OCO4)C2=O)cc1 ZINC000016192591 568872564 /nfs/dbraw/zinc/87/25/64/568872564.db2.gz CYPUIUZQXUELMJ-QPEQYQDCSA-N 0 0 439.371 2.411 50 10 IECARN COCCNC(=O)[C@H]1Cc2ccc(OC)cc2N2CCN(c3ccc(OC)cc3)C[C@@H]12 ZINC000169679589 568991104 /nfs/dbraw/zinc/99/11/04/568991104.db2.gz KHAHPKXTIPBYRA-GMAHTHKFSA-N 0 0 425.529 2.334 50 10 IECARN Cc1ccc(N2C(=O)[N-]C(=O)C(=CNc3ccc(C(=O)N4CCOCC4)cc3)C2=O)cc1 ZINC000095471536 569372043 /nfs/dbraw/zinc/37/20/43/569372043.db2.gz ZGLICNLZEGUOBU-RGEXLXHISA-N 0 0 434.452 2.046 50 10 IECARN COC(=O)c1cc(O)ccc1NS(=O)(=O)c1c(C)cc(C)c(NS(C)(=O)=O)c1C ZINC000095997436 569378930 /nfs/dbraw/zinc/37/89/30/569378930.db2.gz RPPLHVFAXYTZCK-UHFFFAOYSA-N 0 0 442.515 2.276 50 10 IECARN COc1ccc(N2CCN(C(=O)[C@@H]3CC(=O)N(c4n[nH]c5cccc(F)c54)C3)CC2)cc1 ZINC000096344217 569396919 /nfs/dbraw/zinc/39/69/19/569396919.db2.gz DUNPMWCVJXVWQK-OAHLLOKOSA-N 0 0 437.475 2.412 50 10 IECARN CCOCCCN1C(=O)/C(=C/c2c(NCCCO)nc3ccccn3c2=O)SC1=S ZINC000008858021 569479830 /nfs/dbraw/zinc/47/98/30/569479830.db2.gz GJBYPPHLLFFUPZ-SQFISAMPSA-N 0 0 448.570 2.117 50 10 IECARN COc1ccc(-c2c3c(c4n2CCO[C@@H]4c2ccc(O)c(O)c2)n(C)c(=O)n(C)c3=O)cc1 ZINC000008995470 569495622 /nfs/dbraw/zinc/49/56/22/569495622.db2.gz QRBWMFIKWRFQBR-JOCHJYFZSA-N 0 0 449.463 2.245 50 10 IECARN CN(C)c1ccc(CN(C(=O)COc2ccc([N+](=O)[O-])cc2)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000009009444 569496435 /nfs/dbraw/zinc/49/64/35/569496435.db2.gz FJGCQGRRYVDQJI-IBGZPJMESA-N 0 0 447.513 2.256 50 10 IECARN C[C@@H](C(=O)NCCCn1ccnc1)N1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S ZINC000009187695 569510420 /nfs/dbraw/zinc/51/04/20/569510420.db2.gz ULZLEXGOAVWUNV-NWRYFCBHSA-N 0 0 444.538 2.408 50 10 IECARN O=C(CCN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S)N[C@@H]1CCS(=O)(=O)C1 ZINC000009215810 569512061 /nfs/dbraw/zinc/51/20/61/569512061.db2.gz CBTFVYKADSXHAX-PWZGBMQVSA-N 0 0 436.580 2.137 50 10 IECARN O=C(CCN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S)N[C@H]1CCS(=O)(=O)C1 ZINC000009215812 569512063 /nfs/dbraw/zinc/51/20/63/569512063.db2.gz CBTFVYKADSXHAX-HKTDBJNNSA-N 0 0 436.580 2.137 50 10 IECARN COc1cc(C(=O)N(C)Cc2ccc(N(C)C)cc2)ccc1OCC(=O)N1CCOCC1 ZINC000009476865 569539098 /nfs/dbraw/zinc/53/90/98/569539098.db2.gz RZQLOQKHWHONCD-UHFFFAOYSA-N 0 0 441.528 2.271 50 10 IECARN O=C(CSc1nc(-c2ccco2)nc2cc(=O)[nH]n21)NCCc1nc2ccccc2[nH]1 ZINC000009641671 569555729 /nfs/dbraw/zinc/55/57/29/569555729.db2.gz FIHTUQMJIWHBDW-UHFFFAOYSA-N 0 0 435.469 2.005 50 10 IECARN CN(CCCC(=O)N1CCCC1)S(=O)(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000010383361 569581785 /nfs/dbraw/zinc/58/17/85/569581785.db2.gz HDEXLQAGMCCXAS-UHFFFAOYSA-N 0 0 440.521 2.485 50 10 IECARN CCOc1ccccc1N(CC(=O)N1CCN(c2ccc(OC)cc2)CC1)S(C)(=O)=O ZINC000000916619 132234137 /nfs/dbraw/zinc/23/41/37/132234137.db2.gz YSWBCKIVZUOLBS-UHFFFAOYSA-N 0 0 447.557 2.209 50 10 IECARN COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)c3ccc(Cl)cc3)CC2)cc1 ZINC000009570072 132235432 /nfs/dbraw/zinc/23/54/32/132235432.db2.gz QTPSYECYTRWZQE-UHFFFAOYSA-N 0 0 437.949 2.230 50 10 IECARN O=C1NC(=S)NC(=O)C1=CNc1ccc2c3c(cccc13)C(=O)N(c1ccccc1)C2=O ZINC000003067078 132261698 /nfs/dbraw/zinc/26/16/98/132261698.db2.gz XVUIDLKFELECGG-UHFFFAOYSA-N 0 0 442.456 2.467 50 10 IECARN COc1ccc(N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)CC2)cc1 ZINC000009635673 132324202 /nfs/dbraw/zinc/32/42/02/132324202.db2.gz ARXNIOQXGVZLSL-UHFFFAOYSA-N 0 0 426.473 2.402 50 10 IECARN COc1ccc(N2CCN(S(=O)(=O)CCCNC(=O)c3ccccc3C)CC2)cc1 ZINC000011796470 132340203 /nfs/dbraw/zinc/34/02/03/132340203.db2.gz HWQVTFDJIKKJFG-UHFFFAOYSA-N 0 0 431.558 2.276 50 10 IECARN COc1ccc(N2CCN(S(=O)(=O)CCCNC(=O)c3cccc(F)c3)CC2)cc1 ZINC000011796491 132340252 /nfs/dbraw/zinc/34/02/52/132340252.db2.gz NPZRJGHRZXKNIB-UHFFFAOYSA-N 0 0 435.521 2.106 50 10 IECARN CN1CCCc2cc([C@@H](CNC(=O)C(=O)Nc3ccc(F)cc3)N3CCOCC3)ccc21 ZINC000013008707 132342107 /nfs/dbraw/zinc/34/21/07/132342107.db2.gz LJYNSQUKOIRNDH-JOCHJYFZSA-N 0 0 440.519 2.336 50 10 IECARN CCOc1ccc([C@H]2CC(=O)NC(NC(=O)c3cc(OC)c(OC)c(OC)c3)=N2)cc1 ZINC000020925024 521268874 /nfs/dbraw/zinc/26/88/74/521268874.db2.gz MPUCRWAEJJFLOJ-MRXNPFEDSA-N 0 0 427.457 2.458 50 10 IECARN CN(C)c1ccc([C@H](CNS(=O)(=O)c2ccc(F)cc2F)N2CCOCC2)cc1 ZINC000020604095 522246728 /nfs/dbraw/zinc/24/67/28/522246728.db2.gz HIJSVANZPJIMHZ-IBGZPJMESA-N 0 0 425.501 2.383 50 10 IECARN COc1cc(OC)cc(C(=O)NC[C@@H](c2ccc3c(c2)CCN3C)N2CCOCC2)c1 ZINC000022733204 522852613 /nfs/dbraw/zinc/85/26/13/522852613.db2.gz GOXONKQBSCUECZ-QHCPKHFHSA-N 0 0 425.529 2.499 50 10 IECARN CN1CCCc2cc([C@H](CNC(=O)C(=O)NC3CCCCCC3)N3CCOCC3)ccc21 ZINC000021887066 523865052 /nfs/dbraw/zinc/86/50/52/523865052.db2.gz QSDXBTVAIKZFAX-QHCPKHFHSA-N 0 0 442.604 2.398 50 10 IECARN CN1CCc2cc([C@@H](CNC(=O)C(=O)NCCC3=CCCCC3)N3CCOCC3)ccc21 ZINC000022734009 523997159 /nfs/dbraw/zinc/99/71/59/523997159.db2.gz NWNARXJSITVWFR-HSZRJFAPSA-N 0 0 440.588 2.175 50 10 IECARN C[C@H]1CCCN(c2nn3c(ncc(C(=O)NCc4ccc(N(C)C)cc4)c3=O)s2)C1 ZINC000021537738 524110142 /nfs/dbraw/zinc/11/01/42/524110142.db2.gz KXWJJBJZMVSCQF-AWEZNQCLSA-N 0 0 426.546 2.383 50 10 IECARN COc1cccc([C@@H]2[NH2+][C@](C)(C(=O)[O-])[C@@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@H]23)c1O ZINC000035174216 524131123 /nfs/dbraw/zinc/13/11/23/524131123.db2.gz PFTNSCOIHWRMNH-OSAWLIQMSA-N 0 0 430.844 2.348 50 10 IECARN Cc1cccc(C)c1NC(=O)C(=O)NC[C@@H](c1ccc2c(c1)CCN2C)N1CCOCC1 ZINC000023857602 524268028 /nfs/dbraw/zinc/26/80/28/524268028.db2.gz SJYQSRMXNBSECJ-QFIPXVFZSA-N 0 0 436.556 2.424 50 10 IECARN COc1ccccc1OCC(=O)NC[C@H](c1ccc2c(c1)CCN2C)N1CCOCC1 ZINC000022733569 524662637 /nfs/dbraw/zinc/66/26/37/524662637.db2.gz MTDSVJYVDOOLFK-OAQYLSRUSA-N 0 0 425.529 2.256 50 10 IECARN Cc1ccc(NC(=O)C(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CCOCC2)cc1F ZINC000022998954 525004326 /nfs/dbraw/zinc/00/43/26/525004326.db2.gz YFKDGUDJXIKRCF-NRFANRHFSA-N 0 0 428.508 2.328 50 10 IECARN CS(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3ccc(-c4cccc([N+](=O)[O-])c4)o3)C(=N)N21 ZINC000020205849 525099118 /nfs/dbraw/zinc/09/91/18/525099118.db2.gz SCKSBYCRYBRUHK-PEMMUPCOSA-N 0 0 445.438 2.476 50 10 IECARN Cc1nn(CCC(=O)NCc2ccc(N(C)C)cc2)c(C)c1S(=O)(=O)N1CCCC1 ZINC000021029311 526277831 /nfs/dbraw/zinc/27/78/31/526277831.db2.gz ATORMNQNFFCDNR-UHFFFAOYSA-N 0 0 433.578 2.057 50 10 IECARN O=C(c1cc2ccccc2c(C[NH+]2CCN(c3ncccn3)CC2)c1[O-])N1CCOCC1 ZINC000013126227 526639410 /nfs/dbraw/zinc/63/94/10/526639410.db2.gz ZECRJFFNQWTASL-UHFFFAOYSA-N 0 0 433.512 2.130 50 10 IECARN O=c1cc(-c2cc3ccccc3oc2=O)c2ccc([O-])c(C[NH+]3CCN(CCO)CC3)c2o1 ZINC000020605033 527472254 /nfs/dbraw/zinc/47/22/54/527472254.db2.gz LMMZNLSUJJCVCC-UHFFFAOYSA-N 0 0 448.475 2.382 50 10 IECARN Cc1nn(C)cc1CN1CCN(C2=NC(=O)/C(=C/c3ccc([N+](=O)[O-])cc3)S2)CC1 ZINC000020606645 527692173 /nfs/dbraw/zinc/69/21/73/527692173.db2.gz NOHCUKXDZMSVEG-WQRHYEAKSA-N 0 0 426.502 2.425 50 10 IECARN O=C1/C(=C/c2c(=O)n3ccccc3nc2NCCCO)SC(=S)N1Cc1ccco1 ZINC000001835069 555719308 /nfs/dbraw/zinc/71/93/08/555719308.db2.gz QYCDDLOTYRVASB-PTNGSMBKSA-N 0 0 442.522 2.483 50 10 IECARN Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C(C)C)C3=O)c(NCCOCCO)nc12 ZINC000002712516 556125967 /nfs/dbraw/zinc/12/59/67/556125967.db2.gz RHOLUAHZVHGLQC-PTNGSMBKSA-N 0 0 448.570 2.033 50 10 IECARN CC(=O)Oc1ccc(OC(C)=O)c2c1C(=O)c1c(OC(C)=O)ccc(OC(C)=O)c1C2=O ZINC000008647981 556195658 /nfs/dbraw/zinc/19/56/58/556195658.db2.gz SGWUQFUQBHYWID-UHFFFAOYSA-N 0 0 440.360 2.163 50 10 IECARN CN(C)c1ccc([C@@H]2CC(c3cccc(NS(C)(=O)=O)c3)=NN2S(C)(=O)=O)cc1 ZINC000009382213 556287514 /nfs/dbraw/zinc/28/75/14/556287514.db2.gz FTNCSVSAQWHUNN-IBGZPJMESA-N 0 0 436.559 2.235 50 10 IECARN O=C([O-])[C@@H]1[NH2+][C@H](c2ccccc2O)[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]12 ZINC000013555711 556516411 /nfs/dbraw/zinc/51/64/11/556516411.db2.gz LAGMNMHQNKPYJG-CAOSSQGBSA-N 0 0 431.242 2.058 50 10 IECARN CCN(C(=O)CN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S)[C@H]1CCS(=O)(=O)C1 ZINC000013572684 556523183 /nfs/dbraw/zinc/52/31/83/556523183.db2.gz WPABPHYERKCDAZ-BUYRESAOSA-N 0 0 442.559 2.063 50 10 IECARN CN(C(=O)CCN1C(=O)/C(=C/c2cccc(F)c2)SC1=S)[C@H]1CCS(=O)(=O)C1 ZINC000013573223 556523836 /nfs/dbraw/zinc/52/38/36/556523836.db2.gz ZVYKZOHDKLSVGF-QTNMRXCUSA-N 0 0 442.559 2.063 50 10 IECARN CCN(C(=O)CN1C(=O)/C(=C/c2cccc(F)c2)SC1=S)[C@H]1CCS(=O)(=O)C1 ZINC000013574914 556525069 /nfs/dbraw/zinc/52/50/69/556525069.db2.gz KKETXXJBUGVOAD-BUYRESAOSA-N 0 0 442.559 2.063 50 10 IECARN COc1ccc(N2CCN(C(=O)c3cccc(S(=O)(=O)N4CCCC4)c3)CC2)cc1 ZINC000016050821 556581260 /nfs/dbraw/zinc/58/12/60/556581260.db2.gz OAHXNPQSUXVFKA-UHFFFAOYSA-N 0 0 429.542 2.442 50 10 IECARN Cc1cc(C(=O)CSc2nnnn2C(C)(C)C)c(C)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000016680268 556623851 /nfs/dbraw/zinc/62/38/51/556623851.db2.gz AKLVYQJCQBEFMF-UHFFFAOYSA-N 0 0 448.574 2.458 50 10 IECARN COc1ccc(N2CCN(C(=O)Cn3nc(-c4cccc(OC)c4)ccc3=O)CC2)cc1 ZINC000044901235 556677575 /nfs/dbraw/zinc/67/75/75/556677575.db2.gz AEAMVPLFKLGNHT-UHFFFAOYSA-N 0 0 434.496 2.276 50 10 IECARN C/C=C/C(=O)OCC(=O)c1cc(C)n(-c2cccc(S(=O)(=O)N3CCOCC3)c2)c1C ZINC000008826372 556849310 /nfs/dbraw/zinc/84/93/10/556849310.db2.gz ROAXDNAWANZZAA-GQCTYLIASA-N 0 0 446.525 2.417 50 10 IECARN CCn1c(=O)c(N2CCC(C(=O)NCc3ccc(N(C)C)cc3)CC2)nc2cccnc21 ZINC000033258980 556896889 /nfs/dbraw/zinc/89/68/89/556896889.db2.gz RUZGXYNSHQUGRZ-UHFFFAOYSA-N 0 0 434.544 2.410 50 10 IECARN COc1ccc(/C=C2\SC(=S)N(CCC(=O)N3CCN(C)CC3)C2=O)cc1OC ZINC000019799264 556916901 /nfs/dbraw/zinc/91/69/01/556916901.db2.gz VDFVLFFQJIERMS-LGMDPLHJSA-N 0 0 435.571 2.069 50 10 IECARN COc1ccc(-n2nnnc2CN2CCN(C(=O)CSCc3ccccc3)CC2)cc1 ZINC000023134886 557017550 /nfs/dbraw/zinc/01/75/50/557017550.db2.gz HHSGKUKNEVQJHE-UHFFFAOYSA-N 0 0 438.557 2.249 50 10 IECARN COc1ccc(N2CCN(c3nnc(SCC(=O)NC[C@@H]4CCCO4)s3)CC2)cc1 ZINC000023139986 557022659 /nfs/dbraw/zinc/02/26/59/557022659.db2.gz VREGYAOSFODSKQ-KRWDZBQOSA-N 0 0 449.602 2.261 50 10 IECARN COc1cc(C=C2C(=O)NC(=S)N(C)C2=O)cc(I)c1OC ZINC000033333065 557117817 /nfs/dbraw/zinc/11/78/17/557117817.db2.gz OXXPQHUHVYGSFG-YWEYNIOJSA-N 0 0 432.239 2.405 50 10 IECARN N=C1/C(=C\c2coc3ccccc3c2=O)C(=O)N=C2SC(CC(=O)N3CCCC3)=NN21 ZINC000101498362 557289546 /nfs/dbraw/zinc/28/95/46/557289546.db2.gz SBLNKRMIYCRALU-JJJRJNQISA-N 0 0 435.465 2.425 50 10 IECARN CN(C)c1ccc(CNC(=O)C2CCC(CNc3c(=O)c(=O)c3N3CCCC3)CC2)cc1 ZINC000101624431 557292835 /nfs/dbraw/zinc/29/28/35/557292835.db2.gz OSNLGNGHLNQDEL-UHFFFAOYSA-N 0 0 438.572 2.484 50 10 IECARN CN1CCc2cc([C@H](CNC(=O)C(=O)Nc3ccccc3Cl)N3CCOCC3)ccc21 ZINC000023857626 557376727 /nfs/dbraw/zinc/37/67/27/557376727.db2.gz UJEIYGHXCZIGDR-NRFANRHFSA-N 0 0 442.947 2.461 50 10 IECARN CN(C(=O)CN1C(=O)/C(=C\c2cccc(Cl)c2)SC1=S)[C@H]1CCS(=O)(=O)C1 ZINC000033542327 557409568 /nfs/dbraw/zinc/40/95/68/557409568.db2.gz WDALGQFFNUILMG-JGWKKKPCSA-N 0 0 444.987 2.187 50 10 IECARN CN(C(=O)CN1C(=O)/C(=C\c2cccc(Cl)c2)SC1=S)[C@@H]1CCS(=O)(=O)C1 ZINC000033542326 557409610 /nfs/dbraw/zinc/40/96/10/557409610.db2.gz WDALGQFFNUILMG-SJWLEHQBSA-N 0 0 444.987 2.187 50 10 IECARN COc1ccc(N2CCN(C(=O)Nc3snnc3C(=O)NCc3ccco3)CC2)cc1 ZINC000025183932 557529132 /nfs/dbraw/zinc/52/91/32/557529132.db2.gz CKQYUHMSUMPLNO-UHFFFAOYSA-N 0 0 442.501 2.424 50 10 IECARN CCN(C(=O)[C@H](C)N1C(=O)/C(=C/c2cccs2)SC1=S)[C@@H]1CCS(=O)(=O)C1 ZINC000009429314 562970562 /nfs/dbraw/zinc/97/05/62/562970562.db2.gz BOSHFUUYXQYLIF-ZIYUKDECSA-N 0 0 444.625 2.373 50 10 IECARN COCCN(CC(=O)N1CCC(C(=O)N2CCCC2)CC1)c1ccc(OC)c(OC)c1 ZINC000083902712 568785021 /nfs/dbraw/zinc/78/50/21/568785021.db2.gz KLTSDCXBSDIWKJ-UHFFFAOYSA-N 0 0 433.549 2.018 50 10 IECARN O=C([O-])[C@@H]1[NH2+][C@H](c2ccccc2O)[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]12 ZINC000227062518 568885615 /nfs/dbraw/zinc/88/56/15/568885615.db2.gz LAGMNMHQNKPYJG-KLHDSHLOSA-N 0 0 431.242 2.058 50 10 IECARN COc1ccc(N2CCN(c3ncc(C(=O)NCc4ccccc4OC)c(N)n3)CC2)cc1 ZINC000065154744 569112358 /nfs/dbraw/zinc/11/23/58/569112358.db2.gz AZTIVZCWJJSZOP-UHFFFAOYSA-N 0 0 448.527 2.333 50 10 IECARN CC(=O)Nc1ccc(C(=O)NCc2ccc(N3CCOCC3)cc2)c(N2CCOCC2)c1 ZINC000065166156 569112585 /nfs/dbraw/zinc/11/25/85/569112585.db2.gz QIZPRDAQEGHDDO-UHFFFAOYSA-N 0 0 438.528 2.248 50 10 IECARN COc1ccc(N2CCN(Cc3nc(-c4ccc(N5CCOCC5)nc4)no3)CC2)cc1 ZINC000065216335 569116980 /nfs/dbraw/zinc/11/69/80/569116980.db2.gz JPYBDNKEFWNHSD-UHFFFAOYSA-N 0 0 436.516 2.299 50 10 IECARN C[C@@H](C(=O)N[C@@H]1C=CS(=O)(=O)C1)N1C(=O)/C(=C\c2ccc(Cl)cc2)SC1=S ZINC000036589790 569121155 /nfs/dbraw/zinc/12/11/55/569121155.db2.gz LWRYXBSUBVADPG-AEZZDWBPSA-N 0 0 442.971 2.357 50 10 IECARN CCOCCCN1C(=O)/C(=C/c2c(NCCO)nc3c(C)cccn3c2=O)SC1=S 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10 IECARN CCOC(=O)c1cc(C(=O)OCC)c(N2CCN(c3ccc(OC)cc3)CC2)[nH]c1=O ZINC000008781621 132294484 /nfs/dbraw/zinc/29/44/84/132294484.db2.gz CWPSBTMBLDBIKM-UHFFFAOYSA-N 0 0 429.473 2.064 50 10 IECARN COc1ccc(N2CCN(C(=O)[C@@H]3CCCN(S(=O)(=O)c4ccccc4)C3)CC2)cc1 ZINC000009422626 132316535 /nfs/dbraw/zinc/31/65/35/132316535.db2.gz XIIICCLSJHJTNS-LJQANCHMSA-N 0 0 443.569 2.445 50 10 IECARN COc1ccc(N2CCN(S(=O)(=O)CCCNC(=O)c3ccccc3F)CC2)cc1 ZINC000011796490 132340219 /nfs/dbraw/zinc/34/02/19/132340219.db2.gz XJFQXHHFHAYPOS-UHFFFAOYSA-N 0 0 435.521 2.106 50 10 IECARN CCN(CC(=O)N1CCN(c2ccc(OC)cc2)CC1)S(=O)(=O)c1ccc(F)cc1 ZINC000012650428 520316521 /nfs/dbraw/zinc/31/65/21/520316521.db2.gz CVZNWQAGGSHBRS-UHFFFAOYSA-N 0 0 435.521 2.194 50 10 IECARN CCN(CC)c1ccc(CN(C[C@H]2CCCO2)C(=O)COC)c(OS(=O)(=O)CC)c1 ZINC000036008712 520892674 /nfs/dbraw/zinc/89/26/74/520892674.db2.gz GXJWKZKBERLPDG-LJQANCHMSA-N 0 0 442.578 2.415 50 10 IECARN CCOc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)NCc2ccc3c(c2)CCN3C)cc1 ZINC000012438083 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Cc1ccc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCN3C)N2CCOCC2)cc1C ZINC000013007336 525006604 /nfs/dbraw/zinc/00/66/04/525006604.db2.gz ALBXPIQZQMKAFT-HSZRJFAPSA-N 0 0 436.556 2.424 50 10 IECARN COc1ccc(S(=O)(=O)NC[C@H](c2ccc3c(c2)CCN3C)N2CCOCC2)cc1C ZINC000022735663 525064328 /nfs/dbraw/zinc/06/43/28/525064328.db2.gz SVTVMCDCYGCOCT-JOCHJYFZSA-N 0 0 445.585 2.348 50 10 IECARN O=C(C1=CN(c2ccc3c(c2)OCCO3)c2cc(F)ccc2S1(=O)=O)N1CCOCC1 ZINC000035527527 526276907 /nfs/dbraw/zinc/27/69/07/526276907.db2.gz SIUPOZLSIPCCMM-UHFFFAOYSA-N 0 0 446.456 2.223 50 10 IECARN O=C(CCN1C(=O)/C(=C\c2ccccc2Cl)SC1=S)N[C@H]1C=CS(=O)(=O)C1 ZINC000033584724 526477375 /nfs/dbraw/zinc/47/73/75/526477375.db2.gz UROQINIMQDOYCG-IGVUGNCQSA-N 0 0 442.971 2.358 50 10 IECARN CCOC(=O)[C@H](C)N1C(=O)S/C(=C\c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)C1=O ZINC000009720945 535624289 /nfs/dbraw/zinc/62/42/89/535624289.db2.gz FUKLAHRSSWALTQ-IEMQHYRPSA-N 0 0 435.458 2.419 50 10 IECARN COc1ccc(N2CCN(C(=O)CCc3nnc4ccc(N5CCCCC5)nn43)CC2)cc1 ZINC000009118907 536680117 /nfs/dbraw/zinc/68/01/17/536680117.db2.gz BIEZYBUDOMDJLZ-UHFFFAOYSA-N 0 0 449.559 2.405 50 10 IECARN COc1ccc(N2CCN(C(=O)CN(c3cc(C)ccc3C)S(C)(=O)=O)CC2)cc1 ZINC000000916434 536681169 /nfs/dbraw/zinc/68/11/69/536681169.db2.gz IMDVZNSAPHJMHG-UHFFFAOYSA-N 0 0 431.558 2.427 50 10 IECARN COc1ccc(N2CCN(C(=O)CSc3n[nH]c(=O)n3Cc3ccccc3)CC2)cc1 ZINC000009127030 536683046 /nfs/dbraw/zinc/68/30/46/536683046.db2.gz UCCIPPSPQLGZFJ-UHFFFAOYSA-N 0 0 439.541 2.069 50 10 IECARN COc1ccc(N2CCN(C(=O)Cn3nc(C)n4c5ccsc5cc4c3=O)CC2)cc1 ZINC000009848520 536684143 /nfs/dbraw/zinc/68/41/43/536684143.db2.gz PBFZSKBXXMVLTF-UHFFFAOYSA-N 0 0 437.525 2.377 50 10 IECARN COc1ccc(N2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)c([N+](=O)[O-])c1 ZINC000009934627 536701106 /nfs/dbraw/zinc/70/11/06/536701106.db2.gz NVHBFGRMJMSBKU-UHFFFAOYSA-N 0 0 434.474 2.073 50 10 IECARN O=C(NN1C(=O)/C(=C2/C(=O)Nc3ccccc32)SC1=S)c1cccc([N+](=O)[O-])c1 ZINC000001737939 555711511 /nfs/dbraw/zinc/71/15/11/555711511.db2.gz VJIZGSUYWBVEMY-YPKPFQOOSA-N 0 0 426.435 2.463 50 10 IECARN COCCN1C(=O)/C(=C/c2c(NC[C@@H]3CCCO3)nc3ccccn3c2=O)SC1=S ZINC000001807508 555717601 /nfs/dbraw/zinc/71/76/01/555717601.db2.gz PRQKUVRPDFXPBM-WZMONFQBSA-N 0 0 446.554 2.133 50 10 IECARN CN(C)c1ccc(CN(C[C@@H]2CCCO2)S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1 ZINC000032738606 556308541 /nfs/dbraw/zinc/30/85/41/556308541.db2.gz NWRNOLBHNLPAPP-KRWDZBQOSA-N 0 0 430.530 2.292 50 10 IECARN CCOC(=O)N1CCN(C(=O)CN2C(=O)/C(=C\c3ccc(OC)cc3)SC2=S)CC1 ZINC000014361507 556414778 /nfs/dbraw/zinc/41/47/78/556414778.db2.gz QLTLKDVDRFESTR-FOWTUZBSSA-N 0 0 449.554 2.197 50 10 IECARN O=C(CCCN1C(=O)/C(=C\c2cccs2)SC1=S)N[C@H]1CCS(=O)(=O)C1 ZINC000028296946 556451709 /nfs/dbraw/zinc/45/17/09/556451709.db2.gz SSMKPQLSFORPGG-GJSJWPQCSA-N 0 0 430.598 2.033 50 10 IECARN COC(=O)c1ccc(/C=C2\SC(=S)N(CC(=O)N3CCCC[C@H]3CCO)C2=O)cc1 ZINC000013571958 556522646 /nfs/dbraw/zinc/52/26/46/556522646.db2.gz MOYOIJKZXQENOR-BQGMYUGNSA-N 0 0 448.566 2.438 50 10 IECARN O=C(CCN1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S)N[C@@H]1C=CS(=O)(=O)C1 ZINC000013575108 556525306 /nfs/dbraw/zinc/52/53/06/556525306.db2.gz BLVBLAAPSUBWKO-CKXDQPNJSA-N 0 0 442.971 2.358 50 10 IECARN COc1cc(/C=C2\SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)cc(OC)c1OC ZINC000013618540 556535863 /nfs/dbraw/zinc/53/58/63/556535863.db2.gz MJTFSBYILWSRQF-ZEVOCZHWSA-N 0 0 429.541 2.101 50 10 IECARN O=C(CCCN1C(=O)/C(=C/c2cccc(F)c2)SC1=S)N[C@H]1CCS(=O)(=O)C1 ZINC000013654975 556546011 /nfs/dbraw/zinc/54/60/11/556546011.db2.gz HKRKHZHGCGYAFF-QTNMRXCUSA-N 0 0 442.559 2.110 50 10 IECARN COc1ccc(-c2ccc(=O)n(CC(=O)N3CCN(c4ccc(OC)cc4)CC3)n2)cc1 ZINC000044892092 556675877 /nfs/dbraw/zinc/67/58/77/556675877.db2.gz CVEWNKMONNVTHW-UHFFFAOYSA-N 0 0 434.496 2.276 50 10 IECARN O=C(CN1CCN(c2ncccn2)CC1)Nc1cccc2c1C(=O)c1ccccc1C2=O ZINC000058170546 556767984 /nfs/dbraw/zinc/76/79/84/556767984.db2.gz ORJSPHHDIKECLU-UHFFFAOYSA-N 0 0 427.464 2.013 50 10 IECARN COc1ccc(N2C(=O)[N-]C(=O)C(=CNC3CC[NH+](Cc4ccccc4)CC3)C2=O)cc1 ZINC000019998190 556957484 /nfs/dbraw/zinc/95/74/84/556957484.db2.gz PVRGPWWVYBHVDV-QNGOZBTKSA-N 0 0 434.496 2.416 50 10 IECARN COc1ccc(N2CCN(c3nnc(SCC(=O)NC[C@H]4CCCO4)s3)CC2)cc1 ZINC000023139990 557022733 /nfs/dbraw/zinc/02/27/33/557022733.db2.gz VREGYAOSFODSKQ-QGZVFWFLSA-N 0 0 449.602 2.261 50 10 IECARN CN(C)c1ccc(CNC(=O)c2nc(Cn3nc(-c4ccc(F)cc4)ccc3=O)no2)cc1 ZINC000033292502 557075732 /nfs/dbraw/zinc/07/57/32/557075732.db2.gz HNRFSSVXHQONTJ-UHFFFAOYSA-N 0 0 448.458 2.477 50 10 IECARN COc1ccc(N2N=C(C)C(=C(C)NCCc3ccc(S(N)(=O)=O)cc3)C2=O)cc1 ZINC000100135991 557242216 /nfs/dbraw/zinc/24/22/16/557242216.db2.gz PCCFDJXRBNCMEK-ZHZULCJRSA-N 0 0 428.514 2.171 50 10 IECARN COc1ccc(N2CCN(c3ncnc4c3cnn4CCNC(=O)CC(C)C)CC2)cc1 ZINC000011665900 557294201 /nfs/dbraw/zinc/29/42/01/557294201.db2.gz PCIFZJRWXBDORW-UHFFFAOYSA-N 0 0 437.548 2.324 50 10 IECARN CC1=NN(c2ccccc2)C(=O)C1=CNc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000102570163 557354693 /nfs/dbraw/zinc/35/46/93/557354693.db2.gz PVNVLPXDSXXWND-HMMYKYKNSA-N 0 0 426.498 2.426 50 10 IECARN O=C(CCN1C(=O)/C(=C\c2cccc(Cl)c2)SC1=S)N[C@H]1C=CS(=O)(=O)C1 ZINC000033537323 557408442 /nfs/dbraw/zinc/40/84/42/557408442.db2.gz ZJVANMDHZJMKDZ-FYQHACEVSA-N 0 0 442.971 2.358 50 10 IECARN C[C@@H](C(=O)N(C)[C@@H]1CCS(=O)(=O)C1)N1C(=O)/C(=C\c2ccccc2F)SC1=S ZINC000033543215 557410186 /nfs/dbraw/zinc/41/01/86/557410186.db2.gz VIMCYODAGUHURN-VBTYFWCOSA-N 0 0 442.559 2.061 50 10 IECARN O=C(CCN1C(=O)/C(=C\c2ccc(Cl)cc2)SC1=S)N[C@@H]1C=CS(=O)(=O)C1 ZINC000033588978 557414527 /nfs/dbraw/zinc/41/45/27/557414527.db2.gz BLVBLAAPSUBWKO-OZYJXZHSSA-N 0 0 442.971 2.358 50 10 IECARN CCN(C(=O)CN1C(=O)/C(=C\c2ccccc2F)SC1=S)[C@H]1CCS(=O)(=O)C1 ZINC000033589094 557414797 /nfs/dbraw/zinc/41/47/97/557414797.db2.gz YXNDWSOISUPLKA-NCPSJORJSA-N 0 0 442.559 2.063 50 10 IECARN O=C1NC(=S)SC1=CNCCCCCCCCNC=C1SC(=S)NC1=O ZINC000210102871 557509641 /nfs/dbraw/zinc/50/96/41/557509641.db2.gz INVFAJQOUUBKOL-WGDLNXRISA-N 0 0 430.646 2.485 50 10 IECARN O=C1NC(=S)SC1=CNCCCCCCCCNC=C1SC(=S)NC1=O ZINC000210102839 557509701 /nfs/dbraw/zinc/50/97/01/557509701.db2.gz INVFAJQOUUBKOL-DSOJMZEYSA-N 0 0 430.646 2.485 50 10 IECARN CCOc1ccc(N2CCN(C3=[NH+][C@H](C(=O)Nc4ccc(F)cc4)C=C([O-])N3)CC2)cc1 ZINC000025185698 557529277 /nfs/dbraw/zinc/52/92/77/557529277.db2.gz YLLIMEOJANJCKU-FQEVSTJZSA-N 0 0 439.491 2.230 50 10 IECARN COc1ccc(N2CCN([C@@H](CNC(=O)C(=O)NC3CCCC3)c3ccco3)CC2)cc1 ZINC000056945963 563142943 /nfs/dbraw/zinc/14/29/43/563142943.db2.gz JRUDCRLXRWHDRL-NRFANRHFSA-N 0 0 440.544 2.327 50 10 IECARN CC1CCN(c2nn3c(ncc(C(=O)NCc4ccc(N(C)C)cc4)c3=O)s2)CC1 ZINC000015732718 568815230 /nfs/dbraw/zinc/81/52/30/568815230.db2.gz PUQBLIVBFGBUBE-UHFFFAOYSA-N 0 0 426.546 2.383 50 10 IECARN O=C1c2ccccc2C(=O)c2cc(S(=O)(=O)N3CCN(c4ccccn4)CC3)ccc21 ZINC000036370522 569088647 /nfs/dbraw/zinc/08/86/47/569088647.db2.gz SPBWALKUCPSXKO-UHFFFAOYSA-N 0 0 433.489 2.368 50 10 IECARN COc1ccc(N2CCN(C(=O)c3ccc4c(c3)N(C)C(=O)[C@H]3CCC(=O)N43)CC2)cc1 ZINC000065202102 569116348 /nfs/dbraw/zinc/11/63/48/569116348.db2.gz IGKIDEXDOKVKIP-HXUWFJFHSA-N 0 0 434.496 2.129 50 10 IECARN O=C(NCc1ccc(N2CCOCC2)cc1)[C@H]1CCCN(c2cnc3nccnc3c2)C1 ZINC000065227157 569118020 /nfs/dbraw/zinc/11/80/20/569118020.db2.gz DWHVDJQTXYMUSR-IBGZPJMESA-N 0 0 432.528 2.394 50 10 IECARN C[C@@H](C(=O)N[C@@H]1C=CS(=O)(=O)C1)N1C(=O)/C(=C\c2ccccc2Cl)SC1=S ZINC000036594043 569121302 /nfs/dbraw/zinc/12/13/02/569121302.db2.gz QZQTWQGURVLFCJ-CRDGFYCKSA-N 0 0 442.971 2.357 50 10 IECARN COc1ccc(F)cc1S(=O)(=O)NC[C@H](c1ccc(N(C)C)cc1)N1CCOCC1 ZINC000016914700 569166086 /nfs/dbraw/zinc/16/60/86/569166086.db2.gz WQYVCMAGVUPRPJ-LJQANCHMSA-N 0 0 437.537 2.252 50 10 IECARN COC(=O)C1=C(C)N=c2sc(=Cc3ccc(N(C)C)cc3)c(=O)n2[C@@H]1c1ccccc1 ZINC000252676235 569210366 /nfs/dbraw/zinc/21/03/66/569210366.db2.gz WLEVDLFACFPJIK-OAQYLSRUSA-N 0 0 433.533 2.474 50 10 IECARN COc1ccc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc1CN1C(=O)c2ccccc2C1=O ZINC000002283557 569263721 /nfs/dbraw/zinc/26/37/21/569263721.db2.gz MVBAWTHJJQIWRP-UHFFFAOYSA-N 0 0 449.488 2.090 50 10 IECARN CCCN1C(=O)/C(=C/c2c(NCCOCCO)nc3c(C)cccn3c2=O)SC1=S ZINC000002320888 569274024 /nfs/dbraw/zinc/27/40/24/569274024.db2.gz OWFFBZIQVUGWRO-QINSGFPZSA-N 0 0 448.570 2.035 50 10 IECARN O=C1C(=CNCCN2CCOCC2)C(C(F)(F)F)=NN1c1nc2ccccc2s1 ZINC000019360016 569319052 /nfs/dbraw/zinc/31/90/52/569319052.db2.gz VPYXGWPEJSDSCV-VAWYXSNFSA-N 0 0 425.436 2.367 50 10 IECARN CN1CCCc2cc([C@@H](CNC(=O)C(=O)NC3CCCCC3)N3CCOCC3)ccc21 ZINC000019830599 569330246 /nfs/dbraw/zinc/33/02/46/569330246.db2.gz ZVBGSOAQKBQRPZ-JOCHJYFZSA-N 0 0 428.577 2.007 50 10 IECARN COc1ccc(OCCOc2ccc(C=C3C(=O)NC(=S)NC3=O)cc2OC)cc1 ZINC000002977593 569433603 /nfs/dbraw/zinc/43/36/03/569433603.db2.gz GYLGISYHWFSROA-UHFFFAOYSA-N 0 0 428.466 2.076 50 10 IECARN COc1ccc(N2CCN(C(=O)C3=C(c4ccccc4)S(=O)(=O)CCO3)CC2)cc1 ZINC000032104684 569460171 /nfs/dbraw/zinc/46/01/71/569460171.db2.gz UXMUKNVBUOJYEU-UHFFFAOYSA-N 0 0 428.510 2.158 50 10 IECARN COC(=O)c1ccc(/C=C2\SC(=S)N(CC(=O)N3CCCC[C@@H]3CCO)C2=O)cc1 ZINC000009187615 569510423 /nfs/dbraw/zinc/51/04/23/569510423.db2.gz MOYOIJKZXQENOR-WISAJEAXSA-N 0 0 448.566 2.438 50 10 IECARN O=C(NCc1ccc(N2CCOCC2)cc1)[C@@H]1CCCN1S(=O)(=O)c1cccs1 ZINC000071850278 569582464 /nfs/dbraw/zinc/58/24/64/569582464.db2.gz INQARTVEUOKURS-SFHVURJKSA-N 0 0 435.571 2.054 50 10 IECARN COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)CCCc3ccccc3)CC2)cc1 ZINC000009570102 132235621 /nfs/dbraw/zinc/23/56/21/132235621.db2.gz WPSJAXXJOBVGNO-UHFFFAOYSA-N 0 0 445.585 2.286 50 10 IECARN COc1cc(N2CN=c3s/c(=C\c4ccc(Cl)cc4)c(=O)n3C2)cc(OC)c1OC ZINC000002328739 132252232 /nfs/dbraw/zinc/25/22/32/132252232.db2.gz YBIXQEFQBJCIRH-LSCVHKIXSA-N 0 0 445.928 2.473 50 10 IECARN Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C)C3=O)c(N3C[C@@H](C)O[C@H](C)C3)nc12 ZINC000002388407 132253525 /nfs/dbraw/zinc/25/35/25/132253525.db2.gz FGIVIHRGYBTBGM-VPHXBNOSSA-N 0 0 430.555 2.448 50 10 IECARN CCN(C(=O)CN1C(=O)/C(=C\c2ccccc2F)SC1=S)[C@@H]1CCS(=O)(=O)C1 ZINC000033589093 519911619 /nfs/dbraw/zinc/91/16/19/519911619.db2.gz YXNDWSOISUPLKA-GULXKOIASA-N 0 0 442.559 2.063 50 10 IECARN CCOc1ccccc1NC(=O)C(=O)NC[C@H](c1ccc(N(C)C)cc1)N1CCOCC1 ZINC000022998982 521522606 /nfs/dbraw/zinc/52/26/06/521522606.db2.gz WEZCPVXZACRHST-OAQYLSRUSA-N 0 0 440.544 2.280 50 10 IECARN CCCc1nn2c(nc(CSc3nc(-c4ccco4)nc4cc(=O)[nH]n43)cc2=O)s1 ZINC000020987023 521558695 /nfs/dbraw/zinc/55/86/95/521558695.db2.gz RQVJUFXFZNKDDI-UHFFFAOYSA-N 0 0 441.498 2.387 50 10 IECARN CCS(=O)(=O)c1ncc(CN2CCN(c3ccc(OC)cc3)C[C@H]2C)n1CCOC ZINC000244817076 521694439 /nfs/dbraw/zinc/69/44/39/521694439.db2.gz SUADYKJGXHLHIJ-QGZVFWFLSA-N 0 0 436.578 2.042 50 10 IECARN CN(C)c1ccc(CN2CCc3nc(N4CCN(c5ncccn5)CC4)ncc3C2)cc1 ZINC000021039891 522185623 /nfs/dbraw/zinc/18/56/23/522185623.db2.gz UCYWQZDUHIPJAZ-UHFFFAOYSA-N 0 0 430.560 2.218 50 10 IECARN COc1ccc(-c2cc3ccc([O-])c(C[NH+]4CCN(CCO)CC4)c3oc2=O)c(OC)c1 ZINC000020611854 523120455 /nfs/dbraw/zinc/12/04/55/523120455.db2.gz VYSUXMGSSHJLTK-UHFFFAOYSA-N 0 0 440.496 2.293 50 10 biogenic IECARN CCc1ccc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCN3C)N2CCOCC2)cc1 ZINC000022734104 523966819 /nfs/dbraw/zinc/96/68/19/523966819.db2.gz LYLVLHSKNOZVNA-QHCPKHFHSA-N 0 0 436.556 2.370 50 10 IECARN CN1CCc2cc([C@@H](CNC(=O)C(=O)Nc3ccc(F)c(F)c3)N3CCOCC3)ccc21 ZINC000022734058 523998420 /nfs/dbraw/zinc/99/84/20/523998420.db2.gz LWPLWNQHHBHFEZ-OAQYLSRUSA-N 0 0 444.482 2.085 50 10 IECARN CN1CCc2cc([C@H](CNC(=O)C(=O)Nc3ccc(F)c(F)c3)N3CCOCC3)ccc21 ZINC000022734061 523999726 /nfs/dbraw/zinc/99/97/26/523999726.db2.gz LWPLWNQHHBHFEZ-NRFANRHFSA-N 0 0 444.482 2.085 50 10 IECARN COc1ccc(N2CCN(C(=O)CN(c3cccc(C(C)=O)c3)S(C)(=O)=O)CC2)cc1 ZINC000012380196 524410377 /nfs/dbraw/zinc/41/03/77/524410377.db2.gz DQEKGKLOSOOYFC-UHFFFAOYSA-N 0 0 445.541 2.013 50 10 IECARN COc1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)C(C)(C)C(=O)N4C)CC2)cc1 ZINC000020487307 524431763 /nfs/dbraw/zinc/43/17/63/524431763.db2.gz FVEQNYZFLUPQKK-UHFFFAOYSA-N 0 0 429.542 2.460 50 10 IECARN Cc1cc(F)ccc1S(=O)(=O)NC[C@H](c1ccc2c(c1)CCN2C)N1CCOCC1 ZINC000022735746 525000414 /nfs/dbraw/zinc/00/04/14/525000414.db2.gz UWWSAEIQQCOBLE-OAQYLSRUSA-N 0 0 433.549 2.478 50 10 IECARN Cc1ccc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCN3C)N2CCOCC2)cc1C ZINC000013007338 525004736 /nfs/dbraw/zinc/00/47/36/525004736.db2.gz ALBXPIQZQMKAFT-QHCPKHFHSA-N 0 0 436.556 2.424 50 10 IECARN O=C(CCCN1C(=O)/C(=C\c2ccc(F)cc2)SC1=S)N[C@H]1C=CS(=O)(=O)C1 ZINC000033584917 526431712 /nfs/dbraw/zinc/43/17/12/526431712.db2.gz LGQKUNALFBEBNX-GWQWUEFDSA-N 0 0 440.543 2.234 50 10 IECARN O=C(CSc1nc(-c2ccco2)nc2cc(=O)[nH]n21)Nc1ccc2c(c1)OCCO2 ZINC000021537488 527052436 /nfs/dbraw/zinc/05/24/36/527052436.db2.gz HVJHGSLKRZDTIV-UHFFFAOYSA-N 0 0 425.426 2.180 50 10 IECARN CC(C)N1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CCN(C)CC2)SC1=S ZINC000001464580 535125813 /nfs/dbraw/zinc/12/58/13/535125813.db2.gz SQVMQQFSYKLDLD-QINSGFPZSA-N 0 0 429.571 2.056 50 10 IECARN COc1ccc(N2CCN(C(=O)CCN(CC(C)C)C(=O)c3cnccn3)CC2)cc1 ZINC000004368353 536679148 /nfs/dbraw/zinc/67/91/48/536679148.db2.gz JJVHJXAOXVUMPD-UHFFFAOYSA-N 0 0 425.533 2.322 50 10 IECARN COc1ccc(N2CCN(C(=O)CN(c3ccc(C)cc3C)S(C)(=O)=O)CC2)cc1 ZINC000000916739 536681031 /nfs/dbraw/zinc/68/10/31/536681031.db2.gz NCHVYYQNGUEVLL-UHFFFAOYSA-N 0 0 431.558 2.427 50 10 IECARN COc1ccc(N2CCN(C(=O)COc3ccc4nc5n(c(=O)c4c3)CCC5)CC2)cc1 ZINC000013683382 536683247 /nfs/dbraw/zinc/68/32/47/536683247.db2.gz PWYPSYBFDCWTHB-UHFFFAOYSA-N 0 0 434.496 2.079 50 10 IECARN COc1ccc(N2CCN(C3=[NH+][C@H](C(=O)Nc4ccc(Cl)cc4)C=C([O-])N3)CC2)cc1 ZINC000008758206 536693013 /nfs/dbraw/zinc/69/30/13/536693013.db2.gz ZAGMWYCBMPXAMP-IBGZPJMESA-N 0 0 441.919 2.354 50 10 IECARN CCCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CCN(C)CC2)SC1=S ZINC000001157861 555659910 /nfs/dbraw/zinc/65/99/10/555659910.db2.gz ALUUFKYDFTZRNA-SQFISAMPSA-N 0 0 429.571 2.058 50 10 IECARN CCOC(=O)N1CCN(C(=O)CN2C(=O)/C(=C/c3ccc(C)cc3)SC2=S)CC1 ZINC000001184299 555673424 /nfs/dbraw/zinc/67/34/24/555673424.db2.gz WMANJGZOTDHLOD-VBKFSLOCSA-N 0 0 433.555 2.497 50 10 IECARN CN(C)c1ccc([C@@H]2N(C(=O)N3CCOCC3)CCN2S(=O)(=O)c2ccccc2)cc1 ZINC000002497743 555784535 /nfs/dbraw/zinc/78/45/35/555784535.db2.gz MXGACKIXFMEJIW-OAQYLSRUSA-N 0 0 444.557 2.210 50 10 IECARN COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(C)C)cc3)c(=O)n2[C@@H]1c1ccccc1 ZINC000008934391 556235043 /nfs/dbraw/zinc/23/50/43/556235043.db2.gz WLEVDLFACFPJIK-CKNGIZQFSA-N 0 0 433.533 2.474 50 10 IECARN C[C@H](NC(=O)N(C)Cc1ccc(N2CCOCC2)cc1)c1ccc(S(N)(=O)=O)cc1 ZINC000032863009 556448239 /nfs/dbraw/zinc/44/82/39/556448239.db2.gz ALPOECPLAOUHKZ-INIZCTEOSA-N 0 0 432.546 2.073 50 10 IECARN C[C@H](C(=O)N(C)[C@@H]1CCS(=O)(=O)C1)N1C(=O)/C(=C/c2ccc(F)cc2)SC1=S ZINC000013574852 556525087 /nfs/dbraw/zinc/52/50/87/556525087.db2.gz CGPUIQAUKIUJQH-LPCGNRLVSA-N 0 0 442.559 2.061 50 10 IECARN Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C[C@@H]4CCCO4)C3=O)c(N(C)C)nc12 ZINC000016700255 556629798 /nfs/dbraw/zinc/62/97/98/556629798.db2.gz UWZGOFWCWMDJAK-OJNRTJSBSA-N 0 0 430.555 2.449 50 10 IECARN O=C1/C(=C\c2cccc([N+](=O)[O-])c2)SC(=S)N1NC1=NS(=O)(=O)c2ccccc21 ZINC000019644532 556839223 /nfs/dbraw/zinc/83/92/23/556839223.db2.gz SPCVHRWREZVNSO-UKTHLTGXSA-N 0 0 446.491 2.450 50 10 IECARN CN(C)c1ccc([C@@H](CNC(=O)C(=O)Nc2ccc(F)cc2F)N2CCOCC2)cc1 ZINC000022998853 556841321 /nfs/dbraw/zinc/84/13/21/556841321.db2.gz KNNIAWMYLRNRRT-HXUWFJFHSA-N 0 0 432.471 2.159 50 10 IECARN COc1ccccc1N1C(=O)[N-]C(=O)C(=CNC2CC[NH+](Cc3ccccc3)CC2)C1=O ZINC000019994713 556957154 /nfs/dbraw/zinc/95/71/54/556957154.db2.gz NAHHIUHCXWMYMH-CYVLTUHYSA-N 0 0 434.496 2.416 50 10 IECARN COc1ccc(-n2nnnc2CN2CCN(C(=O)NCc3ccc(Cl)cc3)CC2)cc1 ZINC000023135257 557017137 /nfs/dbraw/zinc/01/71/37/557017137.db2.gz XLRBDGCVFPSRKT-UHFFFAOYSA-N 0 0 441.923 2.352 50 10 IECARN CCOc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OCC(=O)Nc1cccc(C)c1 ZINC000000661352 557114342 /nfs/dbraw/zinc/11/43/42/557114342.db2.gz RKPVCSYNESVNFO-UHFFFAOYSA-N 0 0 439.493 2.326 50 10 IECARN CCOC(=O)c1ccc(-c2ccc(C=C3C(=O)NC(=S)N(CCOC)C3=O)o2)cc1 ZINC000098086699 557122531 /nfs/dbraw/zinc/12/25/31/557122531.db2.gz CJCUDEZIAGBZMS-FOWTUZBSSA-N 0 0 428.466 2.396 50 10 IECARN COC(=O)c1ccc(OCC(=O)N2CCN(c3ccc(OC)cc3)CC2)c([N+](=O)[O-])c1 ZINC000024937959 557181460 /nfs/dbraw/zinc/18/14/60/557181460.db2.gz LMTIAOXRLKGTLU-UHFFFAOYSA-N 0 0 429.429 2.118 50 10 IECARN CC(C)NC(=O)N(C)CC(=O)N1N=C(c2cccn2C)C[C@H]1c1ccc2c(c1)OCO2 ZINC000096206550 557182995 /nfs/dbraw/zinc/18/29/95/557182995.db2.gz SUMRKGVFHPDRPU-SFHVURJKSA-N 0 0 425.489 2.481 50 10 IECARN CCc1nc2ccccc2n1CC(=O)OCC(=O)N1CCN(c2ccc(OC)cc2)CC1 ZINC000025007771 557831419 /nfs/dbraw/zinc/83/14/19/557831419.db2.gz HSOBCKQUROESSO-UHFFFAOYSA-N 0 0 436.512 2.499 50 10 IECARN O=C(CCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)N[C@H]1C=CS(=O)(=O)C1 ZINC000009348536 562969451 /nfs/dbraw/zinc/96/94/51/562969451.db2.gz UROQINIMQDOYCG-CJAAZZPWSA-N 0 0 442.971 2.358 50 10 IECARN CS(=O)(=O)C1=NN2C(=NC(=O)/C(=C/c3ccc(OC(=O)c4ccco4)cc3)C2=N)S1 ZINC000015933981 563018390 /nfs/dbraw/zinc/01/83/90/563018390.db2.gz MMLUXKCFAFORGA-SSXADKOLSA-N 0 0 444.450 2.120 50 10 IECARN COc1ccc(/C=C2\SC(=S)N(CCCC(=O)N3CCN(C)CC3)C2=O)cc1OC ZINC000019973424 563023344 /nfs/dbraw/zinc/02/33/44/563023344.db2.gz GABIORDAWSKKJY-JXAWBTAJSA-N 0 0 449.598 2.459 50 10 IECARN CN1CCN(C(=O)CCCN2C(=O)/C(=C/c3ccc4c(c3)OCO4)SC2=S)CC1 ZINC000019939327 568613109 /nfs/dbraw/zinc/61/31/09/568613109.db2.gz BFZBBTIVMLQMFG-ATVHPVEESA-N 0 0 433.555 2.171 50 10 IECARN Cc1cc(C(=O)COC(=O)c2cc(S(N)(=O)=O)cn2C)c(C)n1-c1ccc(C)cc1 ZINC000026264843 568875958 /nfs/dbraw/zinc/87/59/58/568875958.db2.gz LJBQIEMWJFSUCB-UHFFFAOYSA-N 0 0 429.498 2.428 50 10 IECARN O=C([O-])[C@@H]1[NH2+][C@H](c2ccccc2O)[C@@H]2C(=O)N(c3cccc(Br)c3)C(=O)[C@@H]12 ZINC000227067862 568885625 /nfs/dbraw/zinc/88/56/25/568885625.db2.gz UXPNNSRPGORKSY-KLHDSHLOSA-N 0 0 431.242 2.058 50 10 IECARN CC(C)C[C@]1(C(=O)[O-])[NH2+][C@H](c2ccc(O)cc2O)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21 ZINC000245256154 568913972 /nfs/dbraw/zinc/91/39/72/568913972.db2.gz OEIHHDMEOYINQS-KTIHBUSBSA-N 0 0 438.480 2.413 50 10 IECARN Cc1cccn2c(=O)c(/C=C3/SC(=S)N(C)C3=O)c(N3C[C@@H](C)O[C@H](C)C3)nc12 ZINC000027016607 568937975 /nfs/dbraw/zinc/93/79/75/568937975.db2.gz FGIVIHRGYBTBGM-FCOKVBTJSA-N 0 0 430.555 2.448 50 10 IECARN COc1ccc(N2CCN(C(=O)Cn3cc(-c4nnc(C(C)C)o4)ccc3=O)CC2)cc1 ZINC000064759862 568952099 /nfs/dbraw/zinc/95/20/99/568952099.db2.gz FFHCOJPLNHKJRS-UHFFFAOYSA-N 0 0 437.500 2.379 50 10 IECARN CCC[C@]1(C(=O)[O-])[NH2+][C@H](c2cc(OC)ccc2O)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 ZINC000169712897 569082208 /nfs/dbraw/zinc/08/22/08/569082208.db2.gz UGJJHDCNDKZJEW-FIXDAVPBSA-N 0 0 438.480 2.470 50 10 IECARN COc1ccc(N2CCN(C(=O)CCn3ccn4nc5c(c4c3=O)CCCC5)CC2)cc1 ZINC000169762688 569096712 /nfs/dbraw/zinc/09/67/12/569096712.db2.gz YOBGDLOCTHNVBI-UHFFFAOYSA-N 0 0 435.528 2.122 50 10 IECARN COc1ccc(N2CCN(c3cc(SCC(=O)NC[C@H]4CCCO4)ncn3)CC2)cc1 ZINC000065133794 569110045 /nfs/dbraw/zinc/11/00/45/569110045.db2.gz JBWZPBHJGAOLEV-LJQANCHMSA-N 0 0 443.573 2.199 50 10 IECARN CCn1c2cc(C(=O)NCc3ccc(N4CCOCC4)cc3)ccc2n2nccc2c1=O ZINC000065270837 569127639 /nfs/dbraw/zinc/12/76/39/569127639.db2.gz FFNCLBDZMROCAE-UHFFFAOYSA-N 0 0 431.496 2.436 50 10 IECARN COc1ccc(N2CCN(C(=O)C[C@H]3CSc4nc5c(c(=O)n43)CCC5)CC2)cc1 ZINC000016953828 569167328 /nfs/dbraw/zinc/16/73/28/569167328.db2.gz ZXFNMLIKFYBYOW-INIZCTEOSA-N 0 0 426.542 2.126 50 10 IECARN Cc1c(NC=C2C(=O)NC(=S)N(C3CCCCC3)C2=O)c(=O)n(-c2ccccc2)n1C ZINC000002240807 569213603 /nfs/dbraw/zinc/21/36/03/569213603.db2.gz GIYOZUITKLQMNY-GHRIWEEISA-N 0 0 439.541 2.356 50 10 IECARN COc1ccc(O)c([C@@H]2[NH2+][C@](C)(C(=O)[O-])[C@@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@H]23)c1 ZINC000008868201 569480364 /nfs/dbraw/zinc/48/03/64/569480364.db2.gz UEGQDGLWFFLESP-IAGYGMIVSA-N 0 0 430.844 2.348 50 10 IECARN CCOC(=O)c1c(C)n(C)c2ccc(OC)c(NC=C3C(=O)N(C)C(=S)N(C)C3=O)c21 ZINC000009061122 569499644 /nfs/dbraw/zinc/49/96/44/569499644.db2.gz HZECCQFKRHGWMV-UHFFFAOYSA-N 0 0 444.513 2.183 50 10 IECARN CC[C@@H](C)N1C(=O)C(=CNc2c(C(=O)OC)[nH]c3cccc(OC)c32)C(=O)NC1=S ZINC000009134088 569507064 /nfs/dbraw/zinc/50/70/64/569507064.db2.gz JTQGCTLMIQMECJ-QLWWJYNRSA-N 0 0 430.486 2.301 50 10 IECARN CCOC(=O)C1=C(COC(=O)c2cccc3c2C(=O)c2ccccc2C3=O)NC(=O)N[C@H]1C ZINC000009466677 569538286 /nfs/dbraw/zinc/53/82/86/569538286.db2.gz BZAXOZWGWABLGT-LBPRGKRZSA-N 0 0 448.431 2.137 50 10 IECARN CN1C(=O)C(=CNc2cc(C(=O)N3CCCC3)ccc2N2CCCC2)C(=O)N(C)C1=S ZINC000000627717 193862104 /nfs/dbraw/zinc/86/21/04/193862104.db2.gz ONRSYBXCDTYVMM-UHFFFAOYSA-N 0 0 441.557 2.034 50 10 IECARN Cc1ccc2nc(N3CCOCC3)c(/C=C3\SC(=S)N(C(C)C)C3=O)c(=O)n2c1 ZINC000001299663 132241367 /nfs/dbraw/zinc/24/13/67/132241367.db2.gz OUBCQJAHNPLYKU-GDNBJRDFSA-N 0 0 430.555 2.449 50 10 IECARN Cc1ccc2nc(N3CCOCC3)c(/C=C3/SC(=S)N(C(C)C)C3=O)c(=O)n2c1 ZINC000001299662 132241448 /nfs/dbraw/zinc/24/14/48/132241448.db2.gz OUBCQJAHNPLYKU-XNTDXEJSSA-N 0 0 430.555 2.449 50 10 IECARN CCOc1ccc(N2CN=c3s/c(=C4/c5cc(C)cc(C)c5NC4=O)c(=O)n3C2)cc1 ZINC000002230786 132249645 /nfs/dbraw/zinc/24/96/45/132249645.db2.gz LAEOSNZHOZPBJG-ZZEZOPTASA-N 0 0 434.521 2.131 50 10 IECARN COc1ccc(N2CCN([C@@H]3CC(=O)N(c4ccc(OC)c(OC)c4)C3=O)CC2)cc1 ZINC000002662421 132256045 /nfs/dbraw/zinc/25/60/45/132256045.db2.gz YIPSGRUNNLXBMW-LJQANCHMSA-N 0 0 425.485 2.167 50 10 IECARN COc1ccc(N2CCN(C(=O)COC(=O)CSc3nc(C)cc(C)n3)CC2)cc1 ZINC000009672394 132325205 /nfs/dbraw/zinc/32/52/05/132325205.db2.gz GFJNLMVYYUFEKU-UHFFFAOYSA-N 0 0 430.530 2.086 50 10 IECARN COc1ccc(N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3N3CCN(C)CC3)CC2)cc1 ZINC000009720478 132327503 /nfs/dbraw/zinc/32/75/03/132327503.db2.gz PIFMGOOTOQFMBZ-UHFFFAOYSA-N 0 0 439.516 2.318 50 10 IECARN CN(C)c1ccc([C@H](CNC(=O)C(=O)NCc2ccc(Cl)cc2)N2CCOCC2)cc1 ZINC000022998798 522247289 /nfs/dbraw/zinc/24/72/89/522247289.db2.gz ZGJKBAWPMMCVGQ-NRFANRHFSA-N 0 0 444.963 2.212 50 10 IECARN CN1CCCc2cc([C@@H](CNC(=O)C(=O)Nc3cccc(F)c3)N3CCOCC3)ccc21 ZINC000022734941 523865164 /nfs/dbraw/zinc/86/51/64/523865164.db2.gz JHUJKLQDYOYEFX-JOCHJYFZSA-N 0 0 440.519 2.336 50 10 IECARN CN1CCc2cc([C@@H](CNS(=O)(=O)c3cc(F)ccc3F)N3CCOCC3)ccc21 ZINC000022735628 523998281 /nfs/dbraw/zinc/99/82/81/523998281.db2.gz NKOSNFAPIBTBRD-HXUWFJFHSA-N 0 0 437.512 2.309 50 10 IECARN CN1CCc2cc([C@H](CNS(=O)(=O)Cc3ccccc3F)N3CCOCC3)ccc21 ZINC000022735773 523999275 /nfs/dbraw/zinc/99/92/75/523999275.db2.gz DVBATEICTZNXKJ-QFIPXVFZSA-N 0 0 433.549 2.311 50 10 IECARN C[C@@H]1CCCN(c2nn3c(ncc(C(=O)NCc4ccc(N(C)C)cc4)c3=O)s2)C1 ZINC000021537736 524250404 /nfs/dbraw/zinc/25/04/04/524250404.db2.gz KXWJJBJZMVSCQF-CQSZACIVSA-N 0 0 426.546 2.383 50 10 IECARN COc1ccc(N(CCC(N)=O)CC(=O)Nc2ccccc2S(=O)(=O)C(F)F)cc1 ZINC000012607661 524366195 /nfs/dbraw/zinc/36/61/95/524366195.db2.gz WPQFAUHGNYFRAY-UHFFFAOYSA-N 0 0 441.456 2.012 50 10 IECARN COc1ccc(N2CCN(C(=O)CCCNC(=O)[C@@H]3COc4ccccc4O3)CC2)cc1 ZINC000012324259 524408460 /nfs/dbraw/zinc/40/84/60/524408460.db2.gz JQIXWQJMLVBQFP-QFIPXVFZSA-N 0 0 439.512 2.080 50 10 IECARN COc1ccc(N2CCN(C(=O)CN3C(=O)CSc4nc(C)cc(C)c43)CC2)cc1 ZINC000021148407 524410345 /nfs/dbraw/zinc/41/03/45/524410345.db2.gz YJZPBNVLVYRXPY-UHFFFAOYSA-N 0 0 426.542 2.495 50 10 IECARN COc1ccc(S(=O)(=O)NC[C@H](c2ccc3c(c2)CCN3C)N2CCOCC2)cc1 ZINC000022735657 525063743 /nfs/dbraw/zinc/06/37/43/525063743.db2.gz KBNLREKLVBRHDC-JOCHJYFZSA-N 0 0 431.558 2.039 50 10 IECARN Cc1cc(C(=O)COC(=O)C2CCN(S(N)(=O)=O)CC2)c(C)n1-c1ccc(C)c(C)c1 ZINC000012545241 526210616 /nfs/dbraw/zinc/21/06/16/526210616.db2.gz VVTHBGNWGDKSOR-UHFFFAOYSA-N 0 0 447.557 2.352 50 10 IECARN CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)C1=O ZINC000009261067 535424480 /nfs/dbraw/zinc/42/44/80/535424480.db2.gz FUKLAHRSSWALTQ-PILJQMSFSA-N 0 0 435.458 2.419 50 10 IECARN COc1ccc(N2CCN(C(=O)CCS(=O)(=O)c3cccc4nsnc43)CC2)cc1 ZINC000003665202 536679563 /nfs/dbraw/zinc/67/95/63/536679563.db2.gz VWBQMYMRDNAMKI-UHFFFAOYSA-N 0 0 446.554 2.213 50 10 IECARN COc1ccc(N2CCN(C(=O)CN(c3cc(C)ccc3OC)S(C)(=O)=O)CC2)cc1 ZINC000000659790 536681159 /nfs/dbraw/zinc/68/11/59/536681159.db2.gz WRCPEBXXMRTTCS-UHFFFAOYSA-N 0 0 447.557 2.127 50 10 IECARN COc1ccc(N2CCN(C(=O)COc3ccc(S(=O)(=O)NC(C)C)cc3)CC2)cc1 ZINC000000664431 536682763 /nfs/dbraw/zinc/68/27/63/536682763.db2.gz IPOLIPNYGHGABA-UHFFFAOYSA-N 0 0 447.557 2.110 50 10 IECARN COc1ccc(N2CCN(C(=O)c3nn(-c4ccc(F)cc4)c(=O)cc3OC)CC2)cc1 ZINC000009573787 536691810 /nfs/dbraw/zinc/69/18/10/536691810.db2.gz GIKXEEVBCUIVHP-UHFFFAOYSA-N 0 0 438.459 2.351 50 10 IECARN COCCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CCSCC2)SC1=S ZINC000002334704 536853120 /nfs/dbraw/zinc/85/31/20/536853120.db2.gz PYYCAYUNRQRUQR-OWBHPGMISA-N 0 0 448.595 2.095 50 10 IECARN O=C(NN1C(=O)/C(=C2/C(=O)Nc3ccccc32)SC1=S)c1ccc([N+](=O)[O-])cc1 ZINC000001799882 555716970 /nfs/dbraw/zinc/71/69/70/555716970.db2.gz URBHMOADDKLVKX-YPKPFQOOSA-N 0 0 426.435 2.463 50 10 IECARN COCCNc1nc2ccccn2c(=O)c1/C=C1/SC(=S)N(C[C@H]2CCCO2)C1=O ZINC000002305073 555767162 /nfs/dbraw/zinc/76/71/62/555767162.db2.gz 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COc1ccc(N2CCN(c3ccc(=O)n(CC(=O)NC4CCCCCC4)n3)CC2)cc1 ZINC000061717998 556724396 /nfs/dbraw/zinc/72/43/96/556724396.db2.gz OFOGBDKOGSQYPB-UHFFFAOYSA-N 0 0 439.560 2.418 50 10 IECARN COc1ccc(C)cc1NC(=O)C(=O)NC[C@H](c1ccc(N(C)C)cc1)N1CCOCC1 ZINC000022998914 556841294 /nfs/dbraw/zinc/84/12/94/556841294.db2.gz AOZGBHUQUFEMEM-OAQYLSRUSA-N 0 0 440.544 2.198 50 10 IECARN Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCCN1C21C(=O)c2ccccc2C1=O ZINC000020265263 557004397 /nfs/dbraw/zinc/00/43/97/557004397.db2.gz QXLDGZAVTPKABL-OTWHNJEPSA-N 0 0 445.431 2.305 50 10 IECARN COc1ccc(N2CCN(C(=O)CSc3nc4ccsc4c(=O)n3C)CC2)cc1 ZINC000026106346 557234497 /nfs/dbraw/zinc/23/44/97/557234497.db2.gz NQAFVIDIGVTFAE-UHFFFAOYSA-N 0 0 430.555 2.445 50 10 IECARN CCOC(=O)N1CCN(C(=O)CN2C(=O)/C(=C/c3ccc(OC)cc3)SC2=S)CC1 ZINC000033629299 557340440 /nfs/dbraw/zinc/34/04/40/557340440.db2.gz QLTLKDVDRFESTR-VBKFSLOCSA-N 0 0 449.554 2.197 50 10 IECARN O=C(CCN1C(=O)/C(=C\C=C\c2ccccc2)SC1=S)N[C@H]1C=CS(=O)(=O)C1 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/nfs/dbraw/zinc/01/84/28/563018428.db2.gz IVEROEIWNQTDKR-GODSMQODSA-N 0 0 444.450 2.120 50 10 IECARN CCOC(=O)COc1c(Cl)cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc1OCC ZINC000001180477 568736049 /nfs/dbraw/zinc/73/60/49/568736049.db2.gz ZFNHPZTZRXEMOT-UHFFFAOYSA-N 0 0 440.905 2.279 50 10 IECARN COc1ccc(NC(=O)CSc2nc(-c3ccco3)nc3cc(=O)[nH]n32)cc1OC ZINC000015732626 568815699 /nfs/dbraw/zinc/81/56/99/568815699.db2.gz QQWGOQFHQDNBDX-UHFFFAOYSA-N 0 0 427.442 2.426 50 10 IECARN O=C([O-])[C@@H]1[NH2+][C@H](c2cc(Br)ccc2O)[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]12 ZINC000247426845 568918619 /nfs/dbraw/zinc/91/86/19/568918619.db2.gz SRLOIPDJEPYJRI-QKPAOTATSA-N 0 0 449.232 2.197 50 10 IECARN COc1cccc([C@@H]2[NH2+][C@](Cc3ccccc3)(C(=O)[O-])[C@@H]3C(=O)N(C(C)C)C(=O)[C@H]23)c1O ZINC000248011364 568918675 /nfs/dbraw/zinc/91/86/75/568918675.db2.gz RLGWTPZWXAJVMW-LYXWCMDISA-N 0 0 438.480 2.121 50 10 IECARN Cc1cccn2c(=O)c(/C=C3/SC(=S)N(C)C3=O)c(N3C[C@H](C)O[C@@H](C)C3)nc12 ZINC000027016617 568937967 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COc1ncccc1C(=O)OCC(=O)c1cc(C)n(-c2ccc(S(N)(=O)=O)cc2)c1C ZINC000031482806 569456537 /nfs/dbraw/zinc/45/65/37/569456537.db2.gz OXMCDCOZWPWNDG-UHFFFAOYSA-N 0 0 443.481 2.185 50 10 IECARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccoc3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1 ZINC000008843429 569478472 /nfs/dbraw/zinc/47/84/72/569478472.db2.gz MKGKZMADTNFADF-VOMPUTFMSA-N 0 0 437.521 2.457 50 10 IECARN CCOCCCNc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(CCOC)C1=O ZINC000008858352 569479832 /nfs/dbraw/zinc/47/98/32/569479832.db2.gz KQBPQGNJLRZPND-SQFISAMPSA-N 0 0 448.570 2.381 50 10 IECARN O=C(COC(=O)Cn1nnc2ccccc21)Nc1cccc2c1C(=O)c1ccccc1C2=O ZINC000009335262 569523307 /nfs/dbraw/zinc/52/33/07/569523307.db2.gz OEQBXFQJOPZIKZ-UHFFFAOYSA-N 0 0 440.415 2.389 50 10 IECARN CN(C(=O)CCCN1C(=O)/C(=C\c2ccccc2)SC1=S)[C@H]1CCS(=O)(=O)C1 ZINC000009348231 569524434 /nfs/dbraw/zinc/52/44/34/569524434.db2.gz SINMJAHHRCAWRT-DLEKYWELSA-N 0 0 438.596 2.314 50 10 IECARN O=C([O-])[C@@H]1[NH2+][C@H](c2ccccc2O)[C@H]2C(=O)N(c3cccc(Br)c3)C(=O)[C@H]12 ZINC000009486889 569539650 /nfs/dbraw/zinc/53/96/50/569539650.db2.gz UXPNNSRPGORKSY-CAOSSQGBSA-N 0 0 431.242 2.058 50 10 IECARN O=C(CCN1C(=O)/C(=C/c2cccc(Cl)c2)SC1=S)N[C@H]1C=CS(=O)(=O)C1 ZINC000009486517 569539658 /nfs/dbraw/zinc/53/96/58/569539658.db2.gz ZJVANMDHZJMKDZ-GFAPJHNFSA-N 0 0 442.971 2.358 50 10 IECARN NS(=O)(=O)c1ccc(NNC(=S)Nc2ccc(OC(F)F)cc2)c([N+](=O)[O-])c1 ZINC000009561740 569547185 /nfs/dbraw/zinc/54/71/85/569547185.db2.gz BGCYEGSTJFXKQD-UHFFFAOYSA-N 0 0 433.418 2.157 50 10 IECARN