smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[NH+](CC)CC[C@@H]1CC/C(=C\c2ccc(OC)cc2)C1=O ZINC000005807624 181285861 /nfs/dbraw/zinc/28/58/61/181285861.db2.gz AVBLPPGSARPYKM-WUVIJCSQSA-N 1 0 301.430 3.790 1 30 DHEFRO COc1ccc2c(NN=Cc3cccc(F)c3)cc(C)[nH+]c2c1 ZINC000064623423 184301887 /nfs/dbraw/zinc/30/18/87/184301887.db2.gz XJMHVDNPADBWBT-JAIQZWGSSA-N 1 0 309.344 3.559 1 30 DHEFRO CCCCCCCCNc1ccc(C(=O)NCC[NH+](C)C)cc1 ZINC000095554759 185379602 /nfs/dbraw/zinc/37/96/02/185379602.db2.gz UAMMQPLQZVNVSI-UHFFFAOYSA-N 1 0 319.493 3.750 1 30 DHEFRO CCOc1ccc2c(NN=Cc3ccc(F)cc3)cc(C)[nH+]c2c1 ZINC000038889703 183011998 /nfs/dbraw/zinc/01/19/98/183011998.db2.gz AZIPLGGMKFXZGS-CIAFOILYSA-N 1 0 323.371 3.949 1 30 DHEFRO N#C[C@H]1OC2(CC[NH+](Cc3ccc(F)cc3)CC2)c2ccccc21 ZINC000040891927 183146501 /nfs/dbraw/zinc/14/65/01/183146501.db2.gz JHTMCOQNMIGDFK-LJQANCHMSA-N 1 0 322.383 3.912 1 30 DHEFRO Cc1ccc(C#Cc2cccc(C#Cc3ccc(C)cc3)[n+]2C)cc1 ZINC000095582544 185381099 /nfs/dbraw/zinc/38/10/99/185381099.db2.gz SVVLOFWADNKQSP-UHFFFAOYSA-N 1 0 322.431 3.928 1 30 DHEFRO CCCCCCCCc1ccc(CO[C@H]2C[NH2+][C@H](CO)C2)cc1 ZINC000096938578 185393025 /nfs/dbraw/zinc/39/30/25/185393025.db2.gz PZGMTDCHGJZERG-VQTJNVASSA-N 1 0 319.489 3.829 1 30 DHEFRO CCCCCCCCc1ccc(CC[C@]([NH3+])(CO)OC)cc1 ZINC000073199667 191292018 /nfs/dbraw/zinc/29/20/18/191292018.db2.gz WTIARAGRFLNSKC-LJQANCHMSA-N 1 0 307.478 3.816 1 30 DHEFRO CCCCCCCCc1ccc(CO[C@H]2C[NH2+][C@@H](CO)C2)cc1 ZINC000096938576 185393004 /nfs/dbraw/zinc/39/30/04/185393004.db2.gz PZGMTDCHGJZERG-WOJBJXKFSA-N 1 0 319.489 3.829 1 30 DHEFRO Cc1cc(NC(=NC2CC2)Nc2nccs2)c2ccccc2[nH+]1 ZINC000005419552 181241587 /nfs/dbraw/zinc/24/15/87/181241587.db2.gz OCQHHQWKJDTXOT-UHFFFAOYSA-N 1 0 323.425 3.851 1 30 DHEFRO C#CC[NH2+][C@@H]1CCc2ccc(OC(=O)N(CC)CCCC)cc21 ZINC000013492254 181856304 /nfs/dbraw/zinc/85/63/04/181856304.db2.gz BEARQABAQRNDEO-GOSISDBHSA-N 1 0 314.429 3.518 1 30 DHEFRO N#C[C@@H]1CCCN1C(=O)C[NH2+]C1CCCCCCCCCCC1 ZINC000013522860 181857866 /nfs/dbraw/zinc/85/78/66/181857866.db2.gz SKFFIQMVFIKHRJ-SFHVURJKSA-N 1 0 319.493 3.764 1 30 DHEFRO CCCCCCCCCc1ccc(CCC([NH3+])(CO)CO)cc1 ZINC000042920275 183318303 /nfs/dbraw/zinc/31/83/03/183318303.db2.gz ZHIYCKDBZCXAQL-UHFFFAOYSA-N 1 0 321.505 3.594 1 30 DHEFRO CC[N@@H+]1C[C@H]2CCN(c3ccc(-c4ccc(C#N)cc4)cc3)[C@H]2C1 ZINC000062178477 184212140 /nfs/dbraw/zinc/21/21/40/184212140.db2.gz PLBKGGOLUKCRLT-CTNGQTDRSA-N 1 0 317.436 3.756 1 30 DHEFRO CC(C)[N@@H+]1CC[C@H](O/N=C/c2cccc(C(F)(F)F)c2)C1 ZINC000095589578 185382146 /nfs/dbraw/zinc/38/21/46/185382146.db2.gz XMCNFUKMIGPZJH-FRSZACSASA-N 1 0 300.324 3.539 1 30 DHEFRO CCCCCCCC[n+]1cnn(Cc2ccc(F)cc2F)c1 ZINC000072104757 191036362 /nfs/dbraw/zinc/03/63/62/191036362.db2.gz HZCKVZWDRRTKHH-UHFFFAOYSA-N 1 0 308.396 3.858 1 30 DHEFRO N#Cc1ccc(C2=CC3(CC[NH2+]CC3)Oc3ccccc32)cc1 ZINC000040953349 183150615 /nfs/dbraw/zinc/15/06/15/183150615.db2.gz OZNMWGJECFCZKD-UHFFFAOYSA-N 1 0 302.377 3.505 1 30 DHEFRO CSC(=NC[C@H]1CCCO1)Nc1ccc(F)c(Cl)c1 ZINC000017097196 119348894 /nfs/dbraw/zinc/34/88/94/119348894.db2.gz ZKLDBRWRXHULSR-SNVBAGLBSA-N 1 0 302.802 3.598 1 30 DHEFRO Cn1c(-c2ccc(F)cc2)c[nH+]c1NCc1ccc(C#N)cc1 ZINC000000819105 180835488 /nfs/dbraw/zinc/83/54/88/180835488.db2.gz DKLYAPIDKKCSDJ-UHFFFAOYSA-N 1 0 306.344 3.710 3 30 DHEFRO Cc1c(SCC/[NH+]=C2\CCCN2C)c2ccccc2n1C ZINC000026401903 182440571 /nfs/dbraw/zinc/44/05/71/182440571.db2.gz JNLKGYKHNNAGJO-FBMGVBCBSA-N 1 0 301.459 3.703 1 30 DHEFRO CCOc1ccc2c(NN=Cc3cccc(F)c3)cc(C)[nH+]c2c1 ZINC000038889725 183012150 /nfs/dbraw/zinc/01/21/50/183012150.db2.gz UVQDKIYZBFFXBH-CIAFOILYSA-N 1 0 323.371 3.949 1 30 DHEFRO Cc1c(OCc2cccc(C#N)c2)cccc1C1CC[NH2+]CC1 ZINC000040380269 183058602 /nfs/dbraw/zinc/05/86/02/183058602.db2.gz PJYBDXYVMLLDMZ-UHFFFAOYSA-N 1 0 306.409 3.913 1 30 DHEFRO CC(C)[N@@H+]1CC[C@@H](O/N=C/c2cccc(C(F)(F)F)c2)C1 ZINC000095589579 185381997 /nfs/dbraw/zinc/38/19/97/185381997.db2.gz XMCNFUKMIGPZJH-MRGVZLDZSA-N 1 0 300.324 3.539 1 30 DHEFRO C[N@@H+]1CC[C@@H](c2c[nH]c3cc(NC(=N)c4cccs4)ccc32)C1 ZINC000140928946 186028196 /nfs/dbraw/zinc/02/81/96/186028196.db2.gz AYWFLUAPTCGEDM-GFCCVEGCSA-N 1 0 324.453 3.686 1 30 DHEFRO N#Cc1cccc(-c2cccc(O[C@@H]3C[C@H]4CC[C@@H](C3)[NH2+]4)c2)c1 ZINC000101387227 193812351 /nfs/dbraw/zinc/81/23/51/193812351.db2.gz GSHCBUDNKQJONH-OPVJXMOQSA-N 1 0 304.393 3.887 1 30 DHEFRO C[NH+](C)C[C@@H]1CCS[C@@](C#N)(c2ccc(Cl)cc2)S1 ZINC000103274534 193926877 /nfs/dbraw/zinc/92/68/77/193926877.db2.gz ZJDQHRJUDQPWEJ-UONOGXRCSA-N 1 0 312.891 3.817 1 30 DHEFRO Oc1ccc(F)cc1/C=N/C1CC[NH+](Cc2ccccc2)CC1 ZINC000064499449 184298739 /nfs/dbraw/zinc/29/87/39/184298739.db2.gz PELFZLSDFXNLDP-FYJGNVAPSA-N 1 0 312.388 3.615 1 30 DHEFRO CCOc1ccc2c(NN=Cc3ccccc3F)cc(C)[nH+]c2c1 ZINC000038889775 183012220 /nfs/dbraw/zinc/01/22/20/183012220.db2.gz LTCMAPUKTIUGGW-CIAFOILYSA-N 1 0 323.371 3.949 1 30 DHEFRO Cc1cc(NN=Cc2ccccc2)c2cc3c(cc2[nH+]1)OCO3 ZINC000043064949 183333279 /nfs/dbraw/zinc/33/32/79/183333279.db2.gz GDYLVFGEYKOHNV-VXLYETTFSA-N 1 0 305.337 3.718 1 30 DHEFRO CC[NH+](CC)CCC[C@]1(C)CC(=O)C(c2ccccc2)=CO1 ZINC000026376217 182438716 /nfs/dbraw/zinc/43/87/16/182438716.db2.gz KOGZGKQQNSDXHD-LJQANCHMSA-N 1 0 301.430 3.898 1 30 DHEFRO O=C(Cn1cc[n+](C23CC4CC(CC(C4)C2)C3)c1)c1ccccc1 ZINC000040914007 183148464 /nfs/dbraw/zinc/14/84/64/183148464.db2.gz OSZVIDHITPOLOZ-UHFFFAOYSA-N 1 0 321.444 3.584 1 30 DHEFRO C[C@]12C[C@H](CC(C)(C)C1)[N@H+](CC(=O)[C@@H](C#N)c1ccccc1)C2 ZINC000004167037 181081199 /nfs/dbraw/zinc/08/11/99/181081199.db2.gz KJROHAMFDJJMQK-ZWOKBUDYSA-N 1 0 310.441 3.763 1 30 DHEFRO C=CC(C)(C)c1[nH]c2cccc3c2c1C[C@@H]1[C@@H]3[C@@H](O)[C@@H](C)C[N@@H+]1C ZINC000096888329 185390342 /nfs/dbraw/zinc/39/03/42/185390342.db2.gz VCXCXXJJHZVDSD-GJGHSUIPSA-N 1 0 324.468 3.582 1 30 DHEFRO CC(C)n1ccnc1NC(=[NH2+])Nc1ccc(Cl)c(Cl)c1 ZINC000072118054 191039376 /nfs/dbraw/zinc/03/93/76/191039376.db2.gz RXSLWJPCOGXLCM-UHFFFAOYSA-N 1 0 312.204 3.829 1 30 DHEFRO O=C(C[N+]1(C[C@@H](O)c2ccccc2)CCCCC1)c1ccccc1 ZINC000038142117 563460104 /nfs/dbraw/zinc/46/01/04/563460104.db2.gz FCDLPAZYMSJFSV-HXUWFJFHSA-N 1 0 324.444 3.604 1 30 DHEFRO CCCCCCCCc1ccc(CC[C@@]([NH3+])(CO)COC)cc1 ZINC000095577906 185380747 /nfs/dbraw/zinc/38/07/47/185380747.db2.gz YEYZALQTJCVXIJ-HXUWFJFHSA-N 1 0 321.505 3.858 1 30 in-vitro DHEFRO C[C@@]1(C=O)C[C@@H](CCc2ccccc2)[NH2+][C@@H]1Cc1ccc(O)cc1 ZINC000001660167 180885158 /nfs/dbraw/zinc/88/51/58/180885158.db2.gz ICUUMLDIHQLJNO-NRSPTQNISA-N 1 0 323.436 3.503 1 30 DHEFRO O=[N+](Cc1c(Cl)cccc1Cl)CC1(O)CCCCC1 ZINC000195440600 201391576 /nfs/dbraw/zinc/39/15/76/201391576.db2.gz PSLLPYSMNCHSMW-UHFFFAOYSA-N 1 0 302.201 3.618 1 30 DHEFRO N#C[C@@H]1Cc2ccccc2C2(CC[NH+](Cc3ccccc3)CC2)O1 ZINC000013491889 181856096 /nfs/dbraw/zinc/85/60/96/181856096.db2.gz KQVOKKPXXIWBKQ-IBGZPJMESA-N 1 0 318.420 3.643 1 30 DHEFRO COc1cc2cc(C)[n+](-c3ccc(C#N)cc3)c(C)c2c(OC)c1 ZINC000040934040 183148700 /nfs/dbraw/zinc/14/87/00/183148700.db2.gz NTXHGDRRGHEHOZ-UHFFFAOYSA-N 1 0 319.384 3.622 1 30 DHEFRO C[NH+](C)C[C@H]1CS[C@](C#N)(c2ccc(Cl)cc2)SC1 ZINC000103274543 193926362 /nfs/dbraw/zinc/92/63/62/193926362.db2.gz DPDOCBRAEUQHQT-YEORSEQZSA-N 1 0 312.891 3.674 1 30 DHEFRO COc1ccc(C(=O)/C=C/c2ccc3c(ccc[n+]3C)c2)cc1 ZINC000072105229 191037158 /nfs/dbraw/zinc/03/71/58/191037158.db2.gz RDAIMPMZMFIJSM-WUXMJOGZSA-N 1 0 304.369 3.569 1 30 DHEFRO C[C@@]12C[C@@H](CC(C)(C)C1)[N@H+](CC(=O)[C@@H](C#N)c1ccccc1)C2 ZINC000004167038 181081345 /nfs/dbraw/zinc/08/13/45/181081345.db2.gz KJROHAMFDJJMQK-FUHIMQAGSA-N 1 0 310.441 3.763 1 30 DHEFRO CC[NH+](CC)CC[C@H]1CC/C(=C\c2ccc(OC)cc2)C1=O ZINC000017198849 182080257 /nfs/dbraw/zinc/08/02/57/182080257.db2.gz AVBLPPGSARPYKM-WECAROLCSA-N 1 0 301.430 3.790 1 30 DHEFRO C=C(CN1Cc2cccc3[nH]c(=O)n(c32)C[C@H]1C)c1ccccc1 ZINC000006488723 181345215 /nfs/dbraw/zinc/34/52/15/181345215.db2.gz ZVKBBTVDGWBBOO-OAHLLOKOSA-N 1 0 319.408 3.659 1 30 DHEFRO C[N+](C)(C)CCCNC(=O)CCCCCCCCCCS ZINC000040918227 183147957 /nfs/dbraw/zinc/14/79/57/183147957.db2.gz LULDWGNEUOCXKO-UHFFFAOYSA-O 1 0 317.563 3.640 1 30 DHEFRO N#C[C@@H]1OC2(CC[NH+](Cc3ccc(F)cc3)CC2)c2ccccc21 ZINC000040891925 183146065 /nfs/dbraw/zinc/14/60/65/183146065.db2.gz JHTMCOQNMIGDFK-IBGZPJMESA-N 1 0 322.383 3.912 1 30 DHEFRO NC(=[NH2+])NCc1cccc2c(-c3ccc(Cl)cc3)cccc12 ZINC000095597666 185382519 /nfs/dbraw/zinc/38/25/19/185382519.db2.gz DZOMIOFMMNZOAZ-UHFFFAOYSA-N 1 0 309.800 3.934 1 30 DHEFRO Nc1ccc(C#CCC[NH+]2CCC(Cc3ccccc3)CC2)cc1 ZINC000003827651 181047819 /nfs/dbraw/zinc/04/78/19/181047819.db2.gz ZBDREQAUXIWPPQ-UHFFFAOYSA-N 1 0 318.464 3.965 1 30 DHEFRO COc1ccc(NC(=[NH2+])NC23CC4CC(CC(C4)C2)C3)c(C)c1 ZINC000005930746 181296989 /nfs/dbraw/zinc/29/69/89/181296989.db2.gz CRECOUUNUYVWTN-UHFFFAOYSA-N 1 0 313.445 3.699 1 30 DHEFRO N#Cc1cc2cc([C@@]3(Cc4ccccc4)CC[NH2+]C3)ccc2[nH]1 ZINC000040393595 183061003 /nfs/dbraw/zinc/06/10/03/183061003.db2.gz OSAULANLOUKVQI-HXUWFJFHSA-N 1 0 301.393 3.513 1 30 DHEFRO N#Cc1c2cccc(Cl)n2c(NCC[NH3+])c1-c1ccccc1 ZINC000040567122 183104022 /nfs/dbraw/zinc/10/40/22/183104022.db2.gz JNQJQTCXPFQVCE-UHFFFAOYSA-N 1 0 310.788 3.502 1 30 DHEFRO CCN(CC)c1ccc(/C=[NH+]/N2[C@@H](C)CCC[C@@H]2C)c(O)c1 ZINC000005560551 181257706 /nfs/dbraw/zinc/25/77/06/181257706.db2.gz LJBUOLHKNQZFLL-KDEJXXTKSA-N 1 0 303.450 3.835 1 30 DHEFRO CCN(CC)c1ccc(/C=[NH+]/N2[C@H](C)CCC[C@H]2C)c(O)c1 ZINC000005560552 181258014 /nfs/dbraw/zinc/25/80/14/181258014.db2.gz LJBUOLHKNQZFLL-LLVHFCNSSA-N 1 0 303.450 3.835 1 30 DHEFRO N#Cc1ccccc1-c1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)[NH2+]3)c1 ZINC000101387229 193811914 /nfs/dbraw/zinc/81/19/14/193811914.db2.gz JGPRTHDFGZBWFN-IZZQQSIFSA-N 1 0 304.393 3.887 1 30 DHEFRO CCCCCCCCc1ccc(CO[C@@H]2C[NH2+][C@H](CO)C2)cc1 ZINC000096938575 185393114 /nfs/dbraw/zinc/39/31/14/185393114.db2.gz PZGMTDCHGJZERG-PMACEKPBSA-N 1 0 319.489 3.829 1 30 DHEFRO CCCCCCCCc1ccc(CO[C@@H]2CC[NH2+][C@H]2CO)cc1 ZINC000096938574 185393128 /nfs/dbraw/zinc/39/31/28/185393128.db2.gz RLSSWQIHMRWZSK-VQTJNVASSA-N 1 0 319.489 3.829 1 30 DHEFRO C1CN(/C(NC2CCCCCC2)=[NH+]\C2CCCCCC2)CCO1 ZINC000027196956 182465552 /nfs/dbraw/zinc/46/55/52/182465552.db2.gz PTQRNKDNGZTXGV-UHFFFAOYSA-N 1 0 321.509 3.710 1 30 DHEFRO Cc1ccc2c([N-][NH+]=Cc3ccc(N(C)C)cc3)cc(C)[nH+]c2c1 ZINC000064574056 184300687 /nfs/dbraw/zinc/30/06/87/184300687.db2.gz OUUYCCNQRJBSLE-BKUYFWCQSA-N 1 0 318.424 3.786 1 30 DHEFRO C=CC[NH+](CC=C)Cc1cc(=O)oc2cc(OC)c(Cl)cc12 ZINC000072136768 191045757 /nfs/dbraw/zinc/04/57/57/191045757.db2.gz IGYXMFRXSRUXTR-UHFFFAOYSA-N 1 0 319.788 3.629 3 30 DHEFRO O=C(C[N+]1(C[C@H](O)c2ccccc2)CCCCC1)c1ccccc1 ZINC000036381170 563455403 /nfs/dbraw/zinc/45/54/03/563455403.db2.gz FCDLPAZYMSJFSV-FQEVSTJZSA-N 1 0 324.444 3.604 1 30 DHEFRO CSC(=NC[C@@H]1CCCO1)Nc1ccc(F)c(Cl)c1 ZINC000017097195 119349068 /nfs/dbraw/zinc/34/90/68/119349068.db2.gz ZKLDBRWRXHULSR-JTQLQIEISA-N 1 0 302.802 3.598 1 30 DHEFRO CCc1ccc(Oc2ncccc2/C(=N/O)n2ccnc2C)cc1 ZINC000072186439 191073354 /nfs/dbraw/zinc/07/33/54/191073354.db2.gz BEGUCEKCTYHTGM-FXBPSFAMSA-N 1 0 322.368 3.625 1 30 DHEFRO N#Cc1c[nH]c2ccc([C@]3(Cc4ccccc4)CC[NH2+]C3)cc12 ZINC000040393189 183060762 /nfs/dbraw/zinc/06/07/62/183060762.db2.gz GVFNSRVEVUSCRN-FQEVSTJZSA-N 1 0 301.393 3.513 1 30 DHEFRO Cc1cc(C)c(-[n+]2ccn(CC(=O)c3ccccc3)c2)c(C)c1 ZINC000040914864 183148160 /nfs/dbraw/zinc/14/81/60/183148160.db2.gz UDWFGRZPRWEARS-UHFFFAOYSA-N 1 0 305.401 3.573 1 30 DHEFRO C[NH2+]CCCCCC/C=C/C(=O)CCc1ccc(O)c(OC)c1 ZINC000085630153 290922844 /nfs/dbraw/zinc/92/28/44/290922844.db2.gz VILNIHPGPYWJRG-VQHVLOKHSA-N 1 0 319.445 3.629 1 30 biogenic,in-vitro DHEFRO CC#CC1=CC[C@@H]([N@H+](CCC)CCCCn2cc(C)nn2)CC1 ZINC000040943217 183149720 /nfs/dbraw/zinc/14/97/20/183149720.db2.gz CDKQNHRWVCQEIG-LJQANCHMSA-N 1 0 314.477 3.581 1 30 in-vitro DHEFRO CCOc1ccc2[nH+]c(C)cc(NN=Cc3ccccc3)c2c1 ZINC000064245788 184293134 /nfs/dbraw/zinc/29/31/34/184293134.db2.gz UXSBHXQUMHSLGH-MOSHPQCFSA-N 1 0 305.381 3.810 1 30 DHEFRO CCCCCCC[C@@]1(C2=[NH+]CCN2)COc2ccccc2O1 ZINC000042765126 183306265 /nfs/dbraw/zinc/30/62/65/183306265.db2.gz DXLMPTWICIGKMT-SFHVURJKSA-N 1 0 302.418 3.559 1 30 DHEFRO C[NH2+]CC[C@@H](Oc1cc(Cl)ccc1C#N)c1ccccc1 ZINC000071295772 190954090 /nfs/dbraw/zinc/95/40/90/190954090.db2.gz MKUBTKKSMXGZTR-MRXNPFEDSA-N 1 0 300.789 3.941 1 30 DHEFRO NC(=[NH2+])N=NC(=CCc1cccc2ccccc21)c1ccccc1 ZINC000064549453 184299658 /nfs/dbraw/zinc/29/96/58/184299658.db2.gz SCHOZGHJKVEIKJ-BWCGUBBZSA-N 1 0 314.392 3.740 1 30 DHEFRO C[N+]1(CC(=O)c2c3ccccc3cc3ccccc32)CCOCC1 ZINC000036382687 563455483 /nfs/dbraw/zinc/45/54/83/563455483.db2.gz LVNJJURDAHYCPH-UHFFFAOYSA-N 1 0 320.412 3.653 1 30 DHEFRO C=CCc1cc(CO/N=C/C)ccc1OCCC[NH2+]C(C)C ZINC000027413284 182471009 /nfs/dbraw/zinc/47/10/09/182471009.db2.gz RLGKAOYAKHPRMW-CGOBSMCZSA-N 1 0 304.434 3.704 1 30 in-vitro DHEFRO CCOc1ccc2c(NN=Cc3ccccc3F)cc(C)[nH+]c2c1 ZINC000064574054 184300576 /nfs/dbraw/zinc/30/05/76/184300576.db2.gz LTCMAPUKTIUGGW-MTJSOVHGSA-N 1 0 323.371 3.949 1 30 DHEFRO Cc1cc(F)ccc1NC(=[NH2+])NC12CC3CC(CC(C3)C1)C2 ZINC000006522018 181348427 /nfs/dbraw/zinc/34/84/27/181348427.db2.gz WXXCKVPIWZFPAF-UHFFFAOYSA-N 1 0 301.409 3.639 1 30 DHEFRO N#Cc1cc(F)cc(O[C@H](c2ccccc2)C2CC[NH2+]CC2)c1 ZINC000013530977 181858398 /nfs/dbraw/zinc/85/83/98/181858398.db2.gz QWSZHSIZDKBUPA-LJQANCHMSA-N 1 0 310.372 3.817 1 30 DHEFRO N#Cc1nc2ccc3c(c2s1)CN(Cc1ccccc1)C=[NH+]3 ZINC000040762442 183130404 /nfs/dbraw/zinc/13/04/04/183130404.db2.gz XGHINWXMPYGSHP-UHFFFAOYSA-N 1 0 304.378 3.844 1 30 DHEFRO CCCCCCC[C@]1(C2=[NH+]CCN2)COc2ccccc2O1 ZINC000042765121 183306378 /nfs/dbraw/zinc/30/63/78/183306378.db2.gz DXLMPTWICIGKMT-GOSISDBHSA-N 1 0 302.418 3.559 1 30 DHEFRO N#Cc1c[nH]c2ccc([C@@]3(Cc4ccccc4)CC[NH2+]C3)cc12 ZINC000040393188 183061008 /nfs/dbraw/zinc/06/10/08/183061008.db2.gz GVFNSRVEVUSCRN-HXUWFJFHSA-N 1 0 301.393 3.513 1 30 DHEFRO CCOc1ccc2[nH+]c(C)cc(NN=Cc3cccc(C)n3)c2c1 ZINC000045324858 183497551 /nfs/dbraw/zinc/49/75/51/183497551.db2.gz KCHDAAIKEVEVQR-UDWIEESQSA-N 1 0 320.396 3.513 1 30 DHEFRO N#Cc1cc2cc([C@]3(Cc4ccccc4)CC[NH2+]C3)ccc2[nH]1 ZINC000040393596 183060725 /nfs/dbraw/zinc/06/07/25/183060725.db2.gz OSAULANLOUKVQI-FQEVSTJZSA-N 1 0 301.393 3.513 1 30 DHEFRO N#Cc1ccc(O[C@@H](c2ccc(F)cc2)[C@H]2CCC[NH2+]C2)cc1 ZINC000013530760 181858813 /nfs/dbraw/zinc/85/88/13/181858813.db2.gz NAUGJIPCCWPJEN-LPHOPBHVSA-N 1 0 310.372 3.817 1 30 DHEFRO CCOc1ccc2c(NN=Cc3ccc(F)cc3)cc(C)[nH+]c2c1 ZINC000064585801 184301219 /nfs/dbraw/zinc/30/12/19/184301219.db2.gz AZIPLGGMKFXZGS-MTJSOVHGSA-N 1 0 323.371 3.949 1 30 DHEFRO