urdof7 commited on
Commit
248b940
·
verified ·
1 Parent(s): 555e6b5

Added 204 molecules from epoch 17711 for Q9BY41

Browse files
Files changed (1) hide show
  1. Q9BY41_molecules.csv +204 -0
Q9BY41_molecules.csv CHANGED
@@ -33071,3 +33071,207 @@ rxn:1:6561:59715,O=C(c1ccc([N+](=O)[O-])o1)N1CCC(n2cc(CCC(F)(C(=O)O)C(=O)O)nn2)C
33071
  rxn:1:6667:59772,Cc1cc(F)ccc1S(=O)(=O)N1CCCC(n2cc(Cn3nc4c(c3CCl)CS(=O)(=O)CC4)nn2)C1,YWCXTCCUMCRFRV-UHFFFAOYSA-N
33072
  rxn:1:7027:59755,N#Cc1ccc(S(=O)(=O)N2CCCC(n3cc(CC(CBr)CC(F)(F)F)nn3)C2)cc1,JLCIIPOBOKGAOP-UHFFFAOYSA-N
33073
  rxn:1:8078:58279,Cc1cc(CCCn2cc(C(=O)N3CC(C(=O)N4CCN(C)CC4)C3)nn2)cc([N+](=O)[O-])c1,PLVRJJCPJFUELA-UHFFFAOYSA-N
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
33071
  rxn:1:6667:59772,Cc1cc(F)ccc1S(=O)(=O)N1CCCC(n2cc(Cn3nc4c(c3CCl)CS(=O)(=O)CC4)nn2)C1,YWCXTCCUMCRFRV-UHFFFAOYSA-N
33072
  rxn:1:7027:59755,N#Cc1ccc(S(=O)(=O)N2CCCC(n3cc(CC(CBr)CC(F)(F)F)nn3)C2)cc1,JLCIIPOBOKGAOP-UHFFFAOYSA-N
33073
  rxn:1:8078:58279,Cc1cc(CCCn2cc(C(=O)N3CC(C(=O)N4CCN(C)CC4)C3)nn2)cc([N+](=O)[O-])c1,PLVRJJCPJFUELA-UHFFFAOYSA-N
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33149
+ BAA0D8294969ABFE_DB03D01A50852136_6004_UN,C1(=C(N=CC=C1)C2(CC2)C#N)C3=CC=CC(=C3)C(N)=O,PDCBFFBDCWAQCP-UHFFFAOYSA-N
33150
+ BB05D096FD2F2698_12B18D4A9852317C_6029_UN,FC1CCN(CC1)[S](C3=C(C2(C)CC2)C=CC=C3)(=O)=O,YERVLVNYFBGULJ-UHFFFAOYSA-N
33151
+ BE72422F5ED3CE13_8382CC6BD1CF6A79_6026_UN,FC1=C(C=CC(=C1)C#N)[S](=O)(=O)N3CC=C(C2=C(C)C=CN=C2)CC3,RFGDMPCIHJQGCI-UHFFFAOYSA-N
33152
+ C0D398A316558F62_120D78086D54734D_6038_UN,CC(C)C1=CC(=C(C=C1)OC(C([N]2N=NN=C2C)C3=CC=CC=C3)=O)B(O)O,DOHBJZGRTDXREC-UHFFFAOYSA-N
33153
+ C38282C4EED55EA6_01965EC8001982D5_6026_UN,[S](=O)(=O)(C2=C1CCCC1=CC=C2)N3CC(C)(C3)C4=C(C=CC=C4)F,ANWKKFVIEURYJV-UHFFFAOYSA-N
33154
+ C6438412F22A9BC6_3A88AA4B2AAACD78_6028_UN,N#CC1=C(C=CC=C1)N2CCN(CC2)[S](C3=NN=C(C)[N]3C4=C(C=CC=C4)C)(=O)=O,OWLGQFGLBWVGHX-UHFFFAOYSA-N
33155
+ CC1B452B09B39F99_81397704354C15EF_6029_UN,C1N(CC=C(C1)C2=CC=CC=C2)[S](C3=CC(=C(C(C)(C)O)C=C3)Cl)(=O)=O,NKDKGJUBDUGTCL-UHFFFAOYSA-N
33156
+ CC9880395E93CCC6_79DDBDEF03D058E5_6026_UN,[S](=O)(=O)(C1=CC2=C(C=C1)CCC2)N3CC(C)(CC3)C4=CC=C(C=C4)Cl,SCHBZILCKALWBS-UHFFFAOYSA-N
33157
+ CF36860DD9688087_B0CE0C890F92FBC3_6005_DP,C1(=CC=C(C=C1)C2=CC=CC=C2)C3=CC=CC(=C3)C(O)=O,UFCGCWVMLCZVLV-UHFFFAOYSA-N
33158
+ D5C109958FE279C0_0A9AD7A723993027_6038_UN,CC(C)CC(NC(C1=CN=C(N(C)C)O1)=O)C2=NN=N[NH]2,YNBCBDAQTYAOSG-UHFFFAOYSA-N
33159
+ D728FDE161D2A501_FDD90936D49294C7_6028_UN,CC1=CC(=CC(=C1)C)C2=CCN(CC2)[S](C3=C(OC)C=CC=C3)(=O)=O,YNYINTCVTVXTPG-UHFFFAOYSA-N
33160
+ DEE5A218BF19428B_64D55CE1A064696E_6041_UN,C1(=CC=C(C=C1)C2=NNC(=O)CO2)NC(CC(=O)O)C(=O)O,ULFICTIYGRVUQJ-UHFFFAOYSA-N
33161
+ E007061E65F67E20_9807A2E8BFC61888_6029_UN,N(CC1=C2C(=CC=C1)C=CC(=C2)Cl)[S](C4=CN=C(N3CCN(C)CCC3)C=C4)(=O)=O,GSDZTSJSIAOYRK-UHFFFAOYSA-N
33162
+ E4C605E2D1D26CD2_E81ADC16CD814F6F_6029_UN,ClC2=C1CCN(CC1=CC=C2)[S](C4=CC=C(C3(C)CC3)C=C4)(=O)=O,OCCHZCUOHOFUOC-UHFFFAOYSA-N
33163
+ E538025FB27C37D3_6D1E6FEF73157066_6031_UN,CC(C)CCCC(N)C(=O)OCC[N]1C=NC(=N1)[N](=O)=O,MSPMIDDCEZSFPF-UHFFFAOYSA-N
33164
+ E647DB367A92DD74_3500B90CC223C8D3_6041_UN,C1(=CC=C(C=C1)C2=NNC(=O)CO2)NC(C)=C(C#N)C(=O)O,ZJYDRMOADFACLL-UHFFFAOYSA-N
33165
+ EABF34B0F1DBB41B_A64025C26F9578E3_6029_UN,FC1=CCCN(C1)[S](C2=C(C[N+](CC)(C)C)C=CC=C2)(=O)=O,GUAOQHKGZMFAHU-UHFFFAOYSA-N
33166
+ EB7D588840AEE272_B4826887573281EB_6038_UN,CC(C)C(NC(C2(C1=CC=C(N(C)C)C=C1)CC2)=O)C3=N[NH]N=N3,FHJSGCFMDIXTIX-UHFFFAOYSA-N
33167
+ ECF5251E0654B4EF_7829F6E5B28B730B_6034_UN,O[S](=O)(=O)CC2=NC1=C(C=CC=C1)C(=O)N2CC4=CC(=C(N3CCN(C)CC3)C=C4)F,HOTTWPQAIHVPDQ-UHFFFAOYSA-N
33168
+ ED14157F698780EC_4C4C84BDE6EFFA78_6029_UN,OC1(CN(C1)[S](C2=CC(=CC=C2)C3(CCC3)C#N)(=O)=O)C4=NC=CC=C4,JVVPYNLHGCCEPM-UHFFFAOYSA-N
33169
+ ED5CD34FD1AF0233_805CB374EB65EEAC_6026_UN,[S](=O)(=O)(C2=C1OCCC1=CC(=C2)Br)N3CC(OC)(C3)C4=CN=N[N]4C,JHXPZBYGJFUOOQ-UHFFFAOYSA-N
33170
+ EE49BBCB9E0D232B_5414FB03ED47522C_6026_UN,[S](=O)(=O)(C1=CC2=C(C=C1)OCC2)N3CC(C)(CC3)C4=CC=C(C=C4)Cl,UKYKDODVYWHMQW-UHFFFAOYSA-N
33171
+ EFA90543A94875F8_229A16130B93BC12_6029_UN,N(C1(CC1)C2=CC=C(C=C2)C#N)[S](C3=NC=CC=C3)(=O)=O,KJZUZVHDDPBUJT-UHFFFAOYSA-N
33172
+ F21AC79C57BB6DC3_4A2B49A172FEECDF_6029_UN,CC2=C1CN(CCC1=CC(=C2)F)[S](C3=CC=CC(=C3)C4(C)CC4)(=O)=O,MSGXOXNUADJDNK-UHFFFAOYSA-N
33173
+ F506FB2C46FFAD2F_2B2B0E42F66B7C63_6028_UN,CC(C)N(O)[S](C1=NN=C([N]1C2=CC=C(C)C=C2)N3CCCC3)(=O)=O,KMKWISSTLSPYPQ-UHFFFAOYSA-N
33174
+ F71B5932A07BC31C_5AC61019F8332721_6004_UN,N[S](=O)(=O)C1=C(N=CC(=C1)C3=C(CN2CCN(C)CC2)C=CC=C3)Cl,NJNYAULTBGNWMK-UHFFFAOYSA-N
33175
+ F892C985B69751D7_C769E5B377C87E3D_6026_UN,CC1=C(C=C(C=N1)Cl)[S](=O)(=O)N4CC=C(C2=C[N](C)C3=C2C=CC=C3)CC4,OWFDYAVOOROFKN-UHFFFAOYSA-N
33176
+ F9FE9C40C3A6391E_84E8A8CE9A2BB0A4_6003_UN,O(C1=CC=CC=CC1=O)C3=CC=C(C(NC2=C(C(O)=O)SC=C2)=O)C=C3,JJSVJIRTRHFCSY-UHFFFAOYSA-N
33177
+ FD66C02D8BFDECFA_B6EC14F0ED32165B_6038_UN,O(C(CF)C[S](=O)(=O)Cl)C(=O)C1=CC=CN2C1=NCC2,QLCPJMYFNYSJMD-UHFFFAOYSA-N
33178
+ rxn:1:45257:12791,COCCN1C(=O)C(Cl)=C(n2cc(-c3ccc(C(=O)N4CCN(C(C)=O)CC4)cc3)nn2)C1O,KXCCFYWRDQHZIC-UHFFFAOYSA-N
33179
+ rxn:1:48229:3190,O=C([C@@H]1C[C@@H](n2cc(-c3ccccc3S(=O)(=O)Cl)nn2)CN1)N1CCN(c2cccc(C(F)(F)F)c2)CC1,GRWRAHXTXXCJCO-QUCCMNQESA-N
33180
+ rxn:1:49460:25301,COc1ccc(Br)c(N2CC(c3cn(C4CCN(S(=O)(=O)c5cn(C)c(C)n5)CC4)nn3)CC2=O)c1,UEFYXGIQEZYWEU-UHFFFAOYSA-N
33181
+ rxn:1:49461:12568,CCn1cc(S(=O)(=O)N2CCC(n3cc(-c4cccc(C(=O)N5CCN(c6ccccc6F)CC5)c4)nn3)CC2)nc1C,FPCKNJXSGYACJE-UHFFFAOYSA-N
33182
+ rxn:1:49461:4032,CCn1cc(S(=O)(=O)N2CCC(n3cc(CN(c4ccc(Cl)cc4C)S(=O)(=O)c4ccc(Cl)cc4)nn3)CC2)nc1C,VMHCIUJSACSFQP-UHFFFAOYSA-N
33183
+ rxn:1:49464:32880,Cc1ccc(C(=O)N2CCCc3cc(F)ccc32)cc1-c1cn(C2CCN(S(=O)(=O)C3CC3)CC2)nn1,RZJJRWQDNFJUQL-UHFFFAOYSA-N
33184
+ rxn:1:49467:13061,N#Cc1ccc(S(=O)(=O)N2CCC(n3cc(-c4ccc(C(=O)N5CCN(c6ncc(Br)cn6)CC5)cc4)nn3)CC2)cc1,HJVWEPRNGNIEHG-UHFFFAOYSA-N
33185
+ rxn:1:49467:27490,N#Cc1ccc(S(=O)(=O)N2CCC(n3cc(C4CC(=O)N(c5nccc(C(F)(F)F)n5)C4)nn3)CC2)cc1,SGYUMACVEKUFHP-UHFFFAOYSA-N
33186
+ rxn:1:49467:35671,CC(C(=O)Nc1ccc(-c2cn(C3CCN(S(=O)(=O)c4ccc(C#N)cc4)CC3)nn2)nc1)N1CCCC1,SGLPQCRAQCRXQV-UHFFFAOYSA-N
33187
+ rxn:1:49467:7914,N#Cc1ccc(S(=O)(=O)N2CCC(n3cc(C(=O)N4CCN(Cc5ccncc5)CC4)nn3)CC2)cc1,XJFMVVXEDUYVHQ-UHFFFAOYSA-N
33188
+ rxn:1:49470:24112,Cc1ccc(S(=O)(=O)N2C(=O)OC(c3cn(C4CCN(S(=O)(=O)Cc5ccccc5)CC4)nn3)c3cc(F)ccc32)cc1,LLWDLFVSSRVRFI-UHFFFAOYSA-N
33189
+ rxn:1:49474:11510,Cc1ccc(S(=O)(=O)N2CCC(n3cc(CN(c4ccc5c(c4)OCC(=O)N5C)S(=O)(=O)c4cccs4)nn3)CC2)cc1C,FBEMNNQJJQKTKS-UHFFFAOYSA-N
33190
+ rxn:1:49474:13769,Cc1ccc(S(=O)(=O)N2CCC(n3cc(-c4cccc(C(=O)N5CCN(S(C)(=O)=O)CC5)c4)nn3)CC2)cc1C,QSPYUCFLFDRIHJ-UHFFFAOYSA-N
33191
+ rxn:1:49474:16857,CCS(=O)(=O)c1ccc(-n2ncc(-c3cn(C4CCN(S(=O)(=O)c5ccc(C)c(C)c5)CC4)nn3)c2C2CCC2)cc1,MQYBOPHAZLSBIV-UHFFFAOYSA-N
33192
+ rxn:1:49474:23109,Cc1ccc(S(=O)(=O)N2CCC(n3cc(CCN(C)S(=O)(=O)N(C)C)nn3)CC2)cc1C,JBZALOLHNWFXEG-UHFFFAOYSA-N
33193
+ rxn:1:49474:33094,Cc1ccc(S(=O)(=O)N2CCC(n3cc(CN4CCN(S(=O)(=O)c5ccc(Cl)c(Cl)c5)CC4)nn3)CC2)cc1C,OBHUMCRDUFXSJK-UHFFFAOYSA-N
33194
+ rxn:1:49477:25488,Cc1cc(C)cc(S(=O)(=O)N2CCC(n3cc(C4CC(=O)N(c5c(Cl)ncc(Br)c5C)C4)nn3)CC2)c1,IQUQWSLCKIFASU-UHFFFAOYSA-N
33195
+ rxn:1:49477:32839,Cc1cc(C)cc(S(=O)(=O)N2CCC(n3cc(CCC(=O)N4CCN(c5ncc(Br)cc5C)CC4)nn3)CC2)c1,HHSRKUCKGJOFEQ-UHFFFAOYSA-N
33196
+ rxn:1:49477:4028,Cc1cc(C)cc(S(=O)(=O)N2CCC(n3cc(CN(c4ncccc4C)S(=O)(=O)N(C)C)nn3)CC2)c1,NAFMDHNFYAZUQS-UHFFFAOYSA-N
33197
+ rxn:1:49477:4029,Cc1cc(C)cc(S(=O)(=O)N2CCC(n3cc(CN(c4ccc5c(c4)OCO5)S(=O)(=O)c4ccc(Cl)c(Cl)c4)nn3)CC2)c1,YZVQETGSQPODCU-UHFFFAOYSA-N
33198
+ rxn:1:49477:8200,Cc1cc(C)cc(S(=O)(=O)N2CCC(n3cc(C(=O)N4CCC(c5ncncc5C)CC4)nn3)CC2)c1,NTTBXKNUECXMIV-UHFFFAOYSA-N
33199
+ rxn:1:49645:33772,CC(C)(C)[C@H]1CC[C@H](C(=O)Nc2ccc(-c3cn(CC4C(c5cncnc5O)C4(F)F)nn3)nc2)CC1,LZYNFZANJVVPHQ-FWCTWAHASA-N
33200
+ rxn:1:50444:26843,Nc1ccc(S(=O)(=O)O)cc1N1CC(c2cn(CC3C(c4ccc(S(N)(=O)=O)s4)C3(F)F)nn2)CC1=O,MUJHEYVADSAWLW-UHFFFAOYSA-N
33201
+ rxn:1:50845:33292,Nc1ccc(S(=O)(=O)N2CCN(Cc3cn(CC4C(c5cccc(S(N)(=O)=O)c5)C4(F)F)nn3)CC2)cc1,HDVATYPFIRRKJP-UHFFFAOYSA-N
33202
+ rxn:1:51305:26921,O=C(O)c1ccncc1N1CC(c2cn(CC3C(c4cccc(N5CCNCC5)c4)C3(F)F)nn2)CC1=O,OCVCUISROAGHFX-UHFFFAOYSA-N
33203
+ rxn:1:51306:26989,O=C(O)c1cccnc1N1CC(c2cn(CC3C(c4ccc(N5CCNCC5)cc4)C3(F)F)nn2)CC1=O,APNSQKKKLLGKQM-UHFFFAOYSA-N
33204
+ rxn:1:53640:9569,CN1CCN(c2ccc3[nH]cc(C(=O)Nc4cccc(-c5cn(CCC6C(c7ccc(O)c(O)c7)C6(F)F)nn5)c4)c(=O)c3c2)CC1,RTRXGJMKRGHPAY-UHFFFAOYSA-N
33205
+ rxn:1:54521:11341,Cc1ccc(S(=O)(=O)N(Cc2cn(CCC3C(c4ccc(S(N)(=O)=O)cc4)C3(F)F)nn2)c2ccc3c(c2)OCO3)cc1,FMXJTAOGLNSBPO-UHFFFAOYSA-N
33206
+ rxn:1:54521:18088,Cc1cc(S(=O)(=O)NCCc2cn(CCC3C(c4ccc(S(N)(=O)=O)cc4)C3(F)F)nn2)c(Cl)cc1Cl,PWUBBOALNPVJNQ-UHFFFAOYSA-N
33207
+ rxn:1:54523:2037,CN(C)S(=O)(=O)C1(c2cn(CCC3C(c4ccccc4S(N)(=O)=O)C3(F)F)nn2)CC1,KBCNORIJQYGQMP-UHFFFAOYSA-N
33208
+ rxn:1:54675:26635,Nc1ccc(S(=O)(=O)O)c(N2CC(c3cn(CCC4C(c5ccc(S(N)(=O)=O)cc5F)C4(F)F)nn3)CC2=O)c1,RNKBXXQHQYMYKA-UHFFFAOYSA-N
33209
+ rxn:1:59717:26474,Cn1cnc(S(=O)(=O)N2CCC(n3cc(C4CC(=O)N(c5ncc(Cl)cc5[N+](=O)[O-])C4)nn3)CC2)c1,YMZDAMWLXUOTAB-UHFFFAOYSA-N
33210
+ rxn:1:59728:11207,Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(n2cc(COc3ccc(S(=O)(=O)N(C)C)cc3)nn2)CC1,TWYLDXOJCMZQJW-UHFFFAOYSA-N
33211
+ rxn:1:59728:13360,Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(n2cc(-c3cccc(C(=O)N4CCS(=O)(=O)CC4)c3)nn2)CC1,KLTREDPCMZTQBP-UHFFFAOYSA-N
33212
+ rxn:1:60066:4028,Cc1ccc(S(=O)(=O)N2CC3CC(n4cc(CN(c5ncccc5C)S(=O)(=O)N(C)C)nn4)(C3)C2)cc1,NKYHBFWBBPDOTB-UHFFFAOYSA-N
33213
+ rxn:1:60942:12315,CC(=O)N1CCC(C(=O)Nc2ccc(-c3cn(CC(=O)N4CCC(C)(CF)CC4)nn3)cc2)CC1,LDOCEXNOHBVIJK-UHFFFAOYSA-N
33214
+ rxn:1:60942:8171,CC1(CF)CCN(C(=O)Cn2cc(C(=O)N3CCC(c4cccc(Nc5ccccn5)n4)CC3)nn2)CC1,ZDHWZMMKMVWNNW-UHFFFAOYSA-N
33215
+ rxn:1:60977:35595,CC(NC(=O)c1cc(Br)cnc1N1CCOCC1)c1cn(CC(=O)N2CC(C)C(CO)C2)nn1,NEMPIMDQFCUCLD-UHFFFAOYSA-N
33216
+ rxn:1:61413:35532,CCN1CCC(C(=O)Nc2ncc(Br)cc2-c2cn(Cc3ccc(C(=O)N4CCC(O)C4)o3)nn2)CC1,DXUCSGSHTIQYRV-UHFFFAOYSA-N
33217
+ rxn:1:61439:29373,CCN1CCN(C(=O)c2ccc(Cn3cc(-c4c(C)cccc4C(=O)N4CCC(OC)CC4)nn3)o2)CC1,PWPQEGLLTBHYKI-UHFFFAOYSA-N
33218
+ rxn:1:61752:6399,CN1CCN(c2ccc(-n3cc(-c4cnc(N5CCN(C(=O)OC(C)(C)C)CC5)nc4)nn3)cc2[N+](=O)[O-])CC1,NIMOYEJSGRNKIR-UHFFFAOYSA-N
33219
+ rxn:1:61888:26557,Cc1ccc(S(=O)(=O)N2CC3(n4cc(C5CC(=O)N(c6cc(OC(F)(F)F)ccc6Br)C5)nn4)CC2C3)cc1,CZKNKBIEAXDESZ-UHFFFAOYSA-N
33220
+ rxn:1:61888:26636,Cc1ccc(S(=O)(=O)N2CC3(n4cc(C5CC(=O)N(c6ccc(S(=O)(=O)O)c(N)c6)C5)nn4)CC2C3)cc1,CSLFAVURDDCZEX-UHFFFAOYSA-N
33221
+ rxn:1:61888:26844,Cc1ccc(S(=O)(=O)N2CC3(n4cc(C5CC(=O)N(c6ccc(S(=O)(=O)O)cc6N)C5)nn4)CC2C3)cc1,QLMDVZIXFNYVTK-UHFFFAOYSA-N
33222
+ rxn:1:61888:27306,Cc1ccc(S(=O)(=O)N2CC3(n4cc(C5CC(=O)N(c6cccc7c6OC(F)(F)O7)C5)nn4)CC2C3)cc1,NZKSGHWLORHTFZ-UHFFFAOYSA-N
33223
+ rxn:1:61982:33655,CCN1CCC(C(=O)Nc2cncc(-c3cn(-c4ccc(C(=O)N5CCOCC5)c(Cl)c4)nn3)c2)CC1,AMXSHOZGWOZOOY-UHFFFAOYSA-N
33224
+ rxn:1:63375:24112,Cc1ccc(S(=O)(=O)N2C(=O)OC(c3cn(CC4CC(=O)N(c5ccc(S(C)(=O)=O)cc5Br)C4)nn3)c3cc(F)ccc32)cc1,VDVVIYQZNLYGCX-UHFFFAOYSA-N
33225
+ rxn:1:63376:6161,CS(=O)(=O)c1ccc(F)c(N2CC(Cn3cc(-c4cc(OS(=O)(=O)F)cc(C(=O)O)c4)nn3)CC2=O)c1,DLUJAWCBMYFFQZ-UHFFFAOYSA-N
33226
+ rxn:1:64538:12604,Cc1cc(Br)cnc1N1CCN(C(=O)c2cccc(-c3cn(CC4CC(=O)N(c5cc(S(=O)(=O)O)ccc5O)C4)nn3)c2)CC1,IFNYQPHNSXWFCI-UHFFFAOYSA-N
33227
+ rxn:1:64841:26350,Nc1ccc(S(=O)(=O)O)cc1N1CC(Cn2cc(C3CC(=O)N(c4c(Cl)cccc4C(F)(F)F)C3)nn2)CC1=O,LYNVGADJIMTGIM-UHFFFAOYSA-N
33228
+ rxn:2:100207:166005,CN1CC2(CCN(c3ccc(NC4CCN(c5cccc(S(C)(=O)=O)c5)CC4)cc3)CC2)C1,WFILZLKQIOFKRL-UHFFFAOYSA-N
33229
+ rxn:2:101663:148822,CN(Cc1ccncc1)C1CCCCCC1NC(c1ccc(S(C)(=O)=O)cc1)C1CCCCC1,ZHBTYYCHNJNNRW-UHFFFAOYSA-N
33230
+ rxn:2:101964:163743,CN1CCN(CCCNC(c2cccc(S(C)(=O)=O)c2)C2CCC2)C(c2cccs2)C1,DCIMLFSJWSOCQA-UHFFFAOYSA-N
33231
+ rxn:2:106805:153335,CCS(=O)(=O)c1ccc(C(NCc2cccc(N3CCN(C)CC3)c2)C2CCCC2)cc1,LCOIJBQDTLZSTG-UHFFFAOYSA-N
33232
+ rxn:2:110003:168769,CC(CCCCn1c(=O)c2c(ncn2C)n(C)c1=O)Nc1ccc(N2CCC(N(C)C)CC2)nc1,MSWNKFPJPWVIFT-UHFFFAOYSA-N
33233
+ rxn:2:112062:162583,Cn1nccc1C1C(CNC(c2ccc(-c3cnn(S(C)(=O)=O)c3)cc2)C2CC2)CCCN1C1CC1,ZZITWQGVBUFJNW-UHFFFAOYSA-N
33234
+ rxn:2:117352:148296,CS(=O)(=O)c1ccc(C2CCC(NCC(c3ccc(C4CCCCC4)cc3)C3CC3)CC2)cc1,ARNAMRVSCBUBBO-UHFFFAOYSA-N
33235
+ rxn:2:120307:147741,CCC(NCCCN(C)C1CCN(C)CC1)c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1,PRSXBKJUXUWEND-UHFFFAOYSA-N
33236
+ rxn:2:120307:149518,CC(NCCCN(C)C1CCN(C)CC1)c1ccc(N2CCS(=O)(=O)CC2)cc1,LABJEWLYVWNWPD-UHFFFAOYSA-N
33237
+ rxn:2:122430:148296,CN(CCc1ccncc1)C1CCCCCC1NC1CCC(c2ccc(S(C)(=O)=O)cc2)CC1,XDFHCLQZJPIBCW-UHFFFAOYSA-N
33238
+ rxn:2:123045:85874,CN1CCN(Cc2ccc(C(NC(CS(C)(=O)=O)c3ccncc3)C3CCCC3)cc2)CC1,ALJHGUUDOBNYRO-UHFFFAOYSA-N
33239
+ rxn:2:123472:71442,CC(NCC(C1CC1)N(C)C1CCN(C)CC1)c1ccc(S(=O)(=O)F)cc1,ODXLOFVJESFCAX-UHFFFAOYSA-N
33240
+ rxn:2:124753:152761,CC(=O)c1cccc(C2C(CCSC(C)Nc3nc(N4CCOCC4)[nH]c(=O)c3C)C2(F)F)n1,DSDVLMDZKVRZDY-UHFFFAOYSA-N
33241
+ rxn:2:130772:152846,Cc1ccc(S(=O)(=O)n2cc(C)c(C(C)NCCN(C)C3CCN(C)CC3)c2C)cc1,PWSOULPFXSWIHG-UHFFFAOYSA-N
33242
+ rxn:2:130772:163743,CN1CCC(N(C)CCNC(c2cccc(S(C)(=O)=O)c2)C2CCC2)CC1,FRMVANMNDNEMPG-UHFFFAOYSA-N
33243
+ rxn:2:137376:163743,CC(CNC(c1cccc(S(C)(=O)=O)c1)C1CCC1)N(C)C1CCN(C)CC1,VXFFIYIIGPFRHV-UHFFFAOYSA-N
33244
+ rxn:2:137385:126600,Cc1ccc(C(C)NC(C)C(c2ccncc2)N(C)C2CCOCC2)c(OS(=O)(=O)F)c1,IPMSQNAGPJELEN-UHFFFAOYSA-N
33245
+ rxn:2:157549:73036,CC(Nc1c(S(C)(=O)=O)cnn1C(C)C1(C)CC1)c1ccccc1N1CCN(C)CC1,DNGQQDCIRVHXNG-UHFFFAOYSA-N
33246
+ rxn:2:66040:162580,CCC(NC1(C)CCN(Cc2ccncc2)CC1)c1ccc(N2CCS(=O)(=O)CC2)nc1,YUYFRVDQELKXFG-UHFFFAOYSA-N
33247
+ rxn:2:66978:148822,CN1CCN(c2ncc(CNC(c3ccc(S(C)(=O)=O)cc3)C3CCCCC3)cn2)CC1,HXKNUQOCQUMHMZ-UHFFFAOYSA-N
33248
+ rxn:2:67311:148822,CN1CCCC(CCc2ccncc2)(NC(c2ccc(S(C)(=O)=O)cc2)C2CCCCC2)C1,LRGZHJFXZAJESO-UHFFFAOYSA-N
33249
+ rxn:2:67779:143818,CC(CC(c1ccc2[nH]c(=O)[nH]c2c1)N(C)C)Nc1ccc(N2CCN(C)CC2)cc1OC(C)C,AYIPJBYFXIXGLZ-UHFFFAOYSA-N
33250
+ rxn:2:69415:153335,CCS(=O)(=O)c1ccc(C(Nc2ccc(OS(=O)(=O)F)c(C(C)C)c2)C2CCCC2)cc1,PMWIZBSOBAUHCD-UHFFFAOYSA-N
33251
+ rxn:2:69415:85874,CC(C)c1cc(NC(c2ccc(CN3CCN(C)CC3)cc2)C2CCCC2)ccc1OS(=O)(=O)F,ZVPWHYMBKIXHNM-UHFFFAOYSA-N
33252
+ rxn:2:72529:103107,CCC(NCCN(C)c1ccccc1S(C)(=O)=O)c1cnc(N2CCN(C)CC2)c(C)c1,FAUDQDWOJVRION-UHFFFAOYSA-N
33253
+ rxn:2:73305:151262,CC1CCN(C2(CNC3c4ccccc4C4CN(C)CCN4c4ncccc43)CCS(=O)(=O)CC2)C1,IROFBRBYUHKBBJ-UHFFFAOYSA-N
33254
+ rxn:2:74461:149518,CC(NCc1ccc(CN2CCS(=O)(=O)CC2)o1)c1ccc(N2CCS(=O)(=O)CC2)cc1,IHJWVKVPLLSFDP-UHFFFAOYSA-N
33255
+ rxn:2:75447:148822,CN(Cc1ccncc1)C(CNC(c1ccc(S(C)(=O)=O)cc1)C1CCCCC1)C(C)(C)C,UZPFMKOQIASSSQ-UHFFFAOYSA-N
33256
+ rxn:2:76252:148296,CCC1CCN(Cc2ccc(C)c(NC3CCC(c4ccc(S(C)(=O)=O)cc4)CC3)c2)CC1,WVXJOLRBCROGOS-UHFFFAOYSA-N
33257
+ rxn:2:78035:85874,CN1CCN(Cc2ccc(C(NCc3cncc(S(C)(=O)=O)c3)C3CCCC3)cc2)CC1,RFVMXVSYWQNIMI-UHFFFAOYSA-N
33258
+ rxn:2:82615:86839,CC(CCN(C)C1CCN(C)CC1)Nc1ccc(N2CCS(=O)(=O)CC2)cc1,MMYMSEFZPZSHGS-UHFFFAOYSA-N
33259
+ rxn:2:85575:148296,CS(=O)(=O)c1ccc(C2CCC(NCc3ccc(N4CCS(=O)(=O)CC4)cc3)CC2)cc1,ODJDOAFSLPCABY-UHFFFAOYSA-N
33260
+ rxn:2:89493:125295,CCN1CCC(C(CNC2CC(CS(=O)(=O)F)C2)c2ccccc2)CC1,FOVFQCTUMAQNPO-UHFFFAOYSA-N
33261
+ rxn:2:89493:166005,CCN1CCC(C(CNC2CCN(c3cccc(S(C)(=O)=O)c3)CC2)c2ccccc2)CC1,OGCFYFLXPLAYIF-UHFFFAOYSA-N
33262
+ rxn:2:89691:148296,CS(=O)(=O)c1ccc(C2CCC(NC(c3ccc(C4CCCCC4)cc3)C3CCC3)CC2)cc1,DHQIKVISQKTOSS-UHFFFAOYSA-N
33263
+ rxn:2:89691:160422,CS(=O)(=O)c1ccc(N2CCC(NC(c3ccc(C4CCCCC4)cc3)C3CCC3)CC2)cc1,OHBLUMBYXJCWLR-UHFFFAOYSA-N
33264
+ rxn:2:90777:141610,CC(C)CCN1CCS(=O)(=O)CC1CNC(C)c1ccc(S(=O)(=O)[O-])cc1,QHMIVXWMFSHIME-UHFFFAOYSA-M
33265
+ rxn:2:92087:148822,Cc1cc(N2CCN(C)CC2)ncc1CNC(c1ccc(S(C)(=O)=O)cc1)C1CCCCC1,HJSIGHBRWJECAU-UHFFFAOYSA-N
33266
+ rxn:2:93454:163743,Cc1ccc(N2CCN(CC3CC3)CC2)cc1NC(c1cccc(S(C)(=O)=O)c1)C1CCC1,NEXHRUHWJYPFGT-UHFFFAOYSA-N
33267
+ rxn:2:94537:152846,Cc1ccc(S(=O)(=O)n2cc(C)c(C(C)Nc3cc(C4CCCCC4)ccc3N3CCCC3)c2C)cc1,SIXAFXDCBABOFR-UHFFFAOYSA-N
33268
+ rxn:2:95886:131663,Cc1cccc(C(CCS(C)(=O)=O)NCC(C)(C)N2CCN(C)CC2)c1,KKYLWJWFEKGQGD-UHFFFAOYSA-N
33269
+ rxn:2:96199:141610,CC(C)CC(CNC(C)c1ccc(S(=O)(=O)[O-])cc1)N1CCS(=O)(=O)CC1,UKPDINMGZWLNBS-UHFFFAOYSA-M
33270
+ rxn:2:96927:147741,CCC(NCCN(C1CC1)C1CCN(C)C1)c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1,SRZAUDKTCOOFCQ-UHFFFAOYSA-N
33271
+ rxn:2:97662:106970,CS(=O)(=O)CCN1CCc2ccc(NC3CCN(c4cc(N5CCCC5)ncn4)CC3)cc21,XZUOVPKTEMSHTQ-UHFFFAOYSA-N
33272
+ rxn:2:97662:78354,CN1CCN(c2cc(N3CCC(Nc4ccc5c(c4)N(CCS(C)(=O)=O)CC5)C3)ncn2)CC1,RNWJIYSYCKWABM-UHFFFAOYSA-N
33273
+ rxn:2:97794:125004,CN1CCC(C(N(C)C)C2(CNC(CS(C)(=O)=O)c3ccccc3)CC2)CC1,VZNSLNHPLFGESW-UHFFFAOYSA-N
33274
+ rxn:2:99192:148296,CC(C)(C)N1CCN(c2ccc(NC3CCC(c4ccc(S(C)(=O)=O)cc4)CC3)cc2)CC1,UADSJHQDYKVWFS-UHFFFAOYSA-N
33275
+ rxn:2:99192:148822,CC(C)(C)N1CCN(c2ccc(NC(c3ccc(S(C)(=O)=O)cc3)C3CCCCC3)cc2)CC1,HWTPOYUMIKTGEG-UHFFFAOYSA-N
33276
+ rxn:2:99192:162580,CCC(Nc1ccc(N2CCN(C(C)(C)C)CC2)cc1)c1ccc(N2CCS(=O)(=O)CC2)nc1,ZRBAUZGFMZTPKR-UHFFFAOYSA-N
33277
+ rxn:3:59446:20836:84946,CC(n1nc(C2CCC2)cc1-c1cn([C@H]2C[C@@H](C(=O)NCc3ccc(OS(=O)(=O)F)cc3)C2)nn1)C1(C)CC1,IMYGDHWYMJDOLL-PRJVBOEPSA-N