Molecule_ID
stringlengths 13
41
| SMILES
stringlengths 24
166
⌀ | InChI_Key
stringlengths 27
27
⌀ |
|---|---|---|
8634FE60999791D7_55B2621118180F08_6026_UN
|
CC1=C(C2=C(C=C1)C=CC=N2)[S](=O)(=O)NCC3=CON=C3C4CC4
|
STHBMBJMJSNCIL-UHFFFAOYSA-N
|
86D369DAA827618F_D736F53DB692FF56_6041_UN
|
C1(=C(C=CC=N1)C(=O)N2CCCC2)NC3=C(OC(C)C)C=CC(=C3)[S](=O)(=O)N4CCCCC4
|
RAFCEMQOEHDRAR-UHFFFAOYSA-N
|
88FA9867D28957E0_3EC98D4F31025EE0_6039_UN
|
CC(COCCC(NC1=C(C(N)=O)C=CS1)=O)C(C)(C)C
|
DNVCHBKZLPJAEU-UHFFFAOYSA-N
|
893CC4A89554754B_13B2102DA8A57EC8_6041_DP
|
SC3=NN=C(C1=CC(=CC=C1)[S](=O)(=O)N2CCOCC2)[N]3C4=CC(=CC=C4)NC5CCCC56CCNC6
|
CNIRCYRDWMAARE-UHFFFAOYSA-N
|
899F4AEC714F3FBB_7773F20E8271354B_6035_UN
|
O(C1=CC(=O)OC2=C1C=CC=C2)C3=C(OC)C=CC=C3N
|
ZPDJRRIOEKGANS-UHFFFAOYSA-N
|
89DFBB4192BE6872_E1F43A69A5419D1D_6041_UN
|
O=[N](=O)C2=C1N=CC=CC1=CC(=C2)NCC3=CC(=C(OC)C=C3)COC4CCOCC4
|
KJYBCGGWAORMKL-UHFFFAOYSA-N
|
8A59F37876E7171E_4E00D1F1B9B33051_6041_UN
|
C1(=C(C=C(C=C1)[S](=O)(=O)N2CCOCC2)N=C=S)NC3CCCN(C3)C4=NC=CC=C4
|
QTSWAQWETWJKOA-UHFFFAOYSA-N
|
8B0EE8A304959BA4_8EC03949FCC312AF_6026_DP
|
CC1=C(C=CC=C1)[N]2C=C(C=N2)[S](=O)(=O)NC3C4=C(CCNC3)C=CC=C4
|
IAFVOWAFNCPGDX-UHFFFAOYSA-N
|
8BDBEB87C4B2F5D6_1FA6B675807C02CE_6026_UN
|
[S](=O)(=O)(C1=C(C=CS1)C2OCCO2)N3CC(C3)OC4=NC=CC=N4
|
HTZVKBGNPWTSCZ-UHFFFAOYSA-N
|
8BEC792B76F3163A_32436D70C8931938_6026_UN
|
CC4CC1=C(C(=CC(=C1)[S](=O)(=O)N3CCC(C2=CC=CC(=C2)C)C3)Cl)O4
|
AIROINCSSKUIQS-UHFFFAOYSA-N
|
8C4BDD123D0BF2C9_3E8CD9D685909B3A_6038_UN
|
COC1=C(C=C(C=C1)CN2CCCC2)NC(=O)C3=CC(=CC=C3)[S](=O)(=O)NC4CCCC4
|
FKNKKANHEGXEHY-UHFFFAOYSA-N
|
8CB4F50206EA492C_F974FB7982B5A1C0_6038_UN
|
N(C(C1CC1)C2=C(C=C(C(=C2)F)Br)F)C(C(CN(C)C)=C)=O
|
NZRCRGMVEFOJKY-UHFFFAOYSA-N
|
8D8DF7C7E395AA59_E35A87BC2629E626_6041_UN
|
CN1CCC(CC1)[N]2N=CC3=C2N=CC(=C3)NCC4=CC=C(C=C4)[S](=O)(=O)N5CCOCC5
|
URLWXPDZUZMSHD-UHFFFAOYSA-N
|
8EA253C95AED4C8E_D68EC344A6D4FAA2_6026_UN
|
[S](=O)(=O)(C1=CC=C(I)S1)N[S](C3=CC2=C(C=CC(=C2)OC)CC3)(=O)=O
|
ILLNNULFZUHGRO-UHFFFAOYSA-N
|
8EC33176130E3EE5_10D0D16F027C65C8_6038_DP
|
O(CC1=CC(=CC(=C1)F)C#N)C(C2(CCOC)CCNC2)=O
|
YZJAITPMIPDQNT-UHFFFAOYSA-N
|
901E008BE32EA4BB_E5AC73630F7B661E_7017_UN
|
CC2=C1C=CC=C(C1=CC=N2)[S](=O)(=O)N4CCC(C3=CC(=N[N]3C)N)CC4
|
GWCIWGRTINSPMN-UHFFFAOYSA-N
|
91605AE008BA94D8_97D0FD03D6E8521D_6038_UN
|
CC1=C(C=CC=C1)CCCNC(=O)C2=CC(=C[NH]2)[S](=O)(=O)N3CCCC3
|
VBHYUEBPTJVPRZ-UHFFFAOYSA-N
|
93381D5CBCD0DBA9_99FA17797F6E602E_7017_UN
|
CC1=C(C2=C(C=C1)C=CC=N2)[S](=O)(=O)N4CCC(C3=NOC(=C3)N)C4
|
CAIZNISHHPGFTR-UHFFFAOYSA-N
|
9482FD3D04C19A59_BCF6EB362DB7B67B_6038_DP
|
CC(C)NCCCOC(=O)C1=C(C=CC=C1)CSC2=NCCS2
|
LOTFOCYBNRGRHK-UHFFFAOYSA-N
|
960B9BE3F54529A0_709D90D9403A7D63_6035_UN
|
O(CC(=C1CNCCC1)F)C2=C(OCC)C=C(C=C2)C=NO
|
DFAOALJUPMUBJA-UHFFFAOYSA-N
|
9721CB5A1A5097D6_9B87D2F7EA85E318_6026_UN
|
[S](=O)(=O)(C1=CC2=C(N=C1)ON=C2C3CCOCC3)N4CCN(CC4)C6=C5SC=CC5=NC=N6
|
WNDACRNUWRYGJU-UHFFFAOYSA-N
|
9785DCEB31021730_A89F163B29F4A328_6035_UN
|
O(C1CC(C1)[N]2C=C(C=N2)[N](=O)=O)C3=C(C=CC(=N3)C4=CC=C(Cl)S4)C#N
|
ONFFWSRQSICLCH-UHFFFAOYSA-N
|
97A51B34761C2B96_0B7111B3992A2172_6041_UN
|
FC1=CC=C(C=C1)[N]2C(=NN=C2C3CC3)N[CH]5C[C]4(C[CH](N(C)C)C4)C5
|
CHGVGFJRHHTJQF-UHFFFAOYSA-N
|
97A6742056AC69C0_616285BE380FAA64_6041_UN
|
NN4C=NC1=C(C=C(C=C1)NC3=CC=C(C[N]2C=CN=C2C)C=C3)C4=O
|
SJLVUBGSHWIWSS-UHFFFAOYSA-N
|
9A574D9369307A50_065DDF4F8F1D01B4_6026_DP
|
[S](=O)(=O)(C1=CC2=C(C=C1)C=C[NH]2)NCC4=C(C3CNC3)OC=N4
|
MQJYZTKOKJDIBI-UHFFFAOYSA-N
|
9A6B4755E74682A1_1DE955D977ACA4B5_6038_UN
|
CC1=C(C=CC(=C1)SC(C)(C)C)NC(=O)CCCN=[N]#N
|
PTSZVUZHNOYEAH-UHFFFAOYSA-N
|
9B88290F0AE3444C_7388CED02BAFC156_6026_UN
|
COC1=C(C=C(C=N1)[S](=O)(=O)N3CCC(C2=CC=C(C)C=C2)CC3)C
|
UVLWTSQAWVMNCU-UHFFFAOYSA-N
|
9BE7E069087F57C9_3E08A5745CF03ACF_6041_UN
|
O=[N](=O)C2=C1N=C(C=CC1=CC(=C2)F)NC(C)COCC3CC3
|
ZZQXVIUYECWYJG-UHFFFAOYSA-N
|
9BFA2DCF09ED987B_75D8CF4149F11D9D_6026_UN
|
FC1=C(C=CC(=C1)C2OCCO2)[S](=O)(=O)N4CCN(C3=CC(=NC=C3)C#N)CC4
|
KTNMPRYEZVPMJZ-UHFFFAOYSA-N
|
9D6F4968A295AAE5_86E69A4ACA286E1F_6041_UN
|
COC1=CC(=C(C=C1)S)NC3=C(N2CCN(C)CC2)C=CC(=C3)[S](=O)(=O)N4CCCCC4
|
MTEUPZKTTPXPJT-UHFFFAOYSA-N
|
9E9361BE98FDA53D_9BE387010E368B18_6041_UN
|
O=[N](=O)C2=C1N=CC=CC1=CC(=C2)NCC3=CC=C(C=C3)COC4CCOCC4
|
RKJUGWNEGVGTIA-UHFFFAOYSA-N
|
9F10952C75716155_7EBD4B1C87AD17FE_6031_UN
|
CC(=C(C[P](=O)(O)O)C(=O)OCC1(CC#N)COC1)C
|
CGEDQWGDXKGEFN-UHFFFAOYSA-N
|
A0A9FB01EB4A30DB_FD7440DA48543595_6041_UN
|
O=[N](=O)C2=C1N=CC=CC1=C(C=C2)NC5(CN3CCN(CC3)C4=CC=C(C=C4)F)CC5
|
BYOBQJNVWKXMSH-UHFFFAOYSA-N
|
A141040EB23BD76E_FB249C0C9CFF723F_6041_UN
|
C1(=C(C=C(C=C1)[S](=O)(=O)N2CCOCC2)N=C=S)NCC4=CN=C(N3CCC(C)CC3)C=C4
|
ZNSLOJJZBLSZAR-UHFFFAOYSA-N
|
A202478E77EFCBF2_B86A7C1480669F3A_7017_UN
|
CC2=C1C=CC=C(C1=CC=N2)[S](=O)(=O)N4CCC([N]3N=CC(=C3C)N)CC4
|
QUQCMIJRFJGYSX-UHFFFAOYSA-N
|
A2E7DA52A3E04198_7387FD549C9AEBDB_6038_UN
|
O(CC1CCN1C2CCOCC2)C(=O)C3=CC(=CC=C3)[S](=O)(=O)NCC4=CN=CC=C4
|
YIQOTWQAXWHKFV-UHFFFAOYSA-N
|
A33969F43B5D0031_D2F61A6F76AD1A04_6041_UN
|
O=[N](=O)C2=C1N=C(C=CC1=CC(=C2)F)N[C@@H]3CC[C@@H](OCCC(C)C)CC3
|
GRUXUOVRWNIPTB-QAQDUYKDSA-N
|
A6C087EAEA392E2A_4141EBA8F13ABEC4_6041_UN
|
C1(=C(C=C(C=C1)[S](=O)(=O)N2CCOCC2)N=C=S)NCC3=CC(=NC=C3)OC4CCCC4
|
KUBIRLBBOODCQQ-UHFFFAOYSA-N
|
AA361D05D9012A6C_7D4154885FA4CA85_6038_UN
|
N[S](=O)(=O)C1=C(C=CC(=C1)F)OC(=O)C2=CC3=C(N=C2)COCC3
|
RVLORCAGHXYHTQ-UHFFFAOYSA-N
|
AC1FEDC91339743B_EE2F9C98A7630903_6026_DP
|
[S](=O)(=O)(C2=C1N=CC=CC1=CC=C2)NCC4=C(C3CNC3)OC=N4
|
BXJWXPCRCJIYIO-UHFFFAOYSA-N
|
AC5FC5A7CA8AC712_CB6E0EA90D2DA416_6004_UN
|
C1(=CC2=C(C=C1)C(=O)OCC2)C3=C(OC)C=CC=C3Cl
|
ABUBPOOCDDQMHS-UHFFFAOYSA-N
|
AE42463BF922FCD5_7F57C49854BCE9C0_6026_UN
|
CN4C(=O)N(C)C1=C(C=C(C=N1)[S](=O)(=O)N2CCCCCC2C3=CC=C(Cl)C=C3)C4=O
|
IAWDPDZXPVEERZ-UHFFFAOYSA-N
|
AF882F2595C28A2B_D4D2AE948A7916E9_6041_UN
|
O=[N](=O)C1=C(C2=C(N=C1)C(=C(F)C=C2)F)NC(C3=NC=CC(=C3)C)C4CCOCC4
|
XFFCKTLMQGXULH-UHFFFAOYSA-N
|
B096083E80FE2733_AA4FEEA25597D1FE_7017_UN
|
CC2=C1C=CC=C(C1=CC=N2)[S](=O)(=O)N4CCC([N]3N=C(C)C(=C3)N)CC4
|
BWHCZCRDLCKWNU-UHFFFAOYSA-N
|
B22FF9C4166B9C78_DA899859D1C617F6_6035_UN
|
CC1=CC(=CC(=O)O1)OC2=CC=CC3=C(OC)C=CC=C23
|
JFJIOVFSBSIOHU-UHFFFAOYSA-N
|
B24E5046B4D1B5FE_5FA789DDAEE833A2_6035_UN
|
O(CC1CC=CC1)C2=C(CC)C=C(C=C2CC)[P](=O)(O)O
|
SWCHECINKDZMHL-UHFFFAOYSA-N
|
B28ED4C9402A49EF_1F9EA1315A28FBEF_6026_DP
|
[S](=O)(=O)(C2=C1C=CC=CC1=CC=C2)NCC4=C(C3CNC3)OC=N4
|
FMFFQWZKCZNNAA-UHFFFAOYSA-N
|
B56C30F7DE673A46_DC38254867255EE1_6041_UN
|
O=[N](=O)C2=C1N=CC=CC1=CC(=C2)NCC3(CCC3)C4=CC(=CC=C4)F
|
MFTWYCGQZKXCSU-UHFFFAOYSA-N
|
B6A155BDFA295CB2_DC3A42AB057E755B_6034_UN
|
CC1=CC=C(C=C1)CN2C(=CC(=O)N(C2=O)C3=C(C)CCC3=O)N
|
SQAHALUXRFWPMQ-UHFFFAOYSA-N
|
B7467C03FCD4820B_3E9EA21760849E26_6041_UN
|
COC(=O)C1=CC(=CN=C1)NC3=C(N2CCN(CC)CC2)C=CC(=C3)[S](=O)(=O)N4CCCCC4
|
OGTVQFKBJLRCAC-UHFFFAOYSA-N
|
B9350A3E9EFBB335_7F89FC363A5A38EF_6041_UN
|
COC1=C(C=C(C=C1)NC2=CC(=C(C)C=C2)[S](=O)(=O)N3CCCCCC3)OC
|
PMVGNWSRDMVCJR-UHFFFAOYSA-N
|
BB5B6CD6E6288989_F343CB366AEA286D_6041_UN
|
C2(=C1CCCC[N]1C=N2)NC4=C(N3CCC(CN(C)C)CC3)C=CC=C4
|
IMYWWFUAGIVSHI-UHFFFAOYSA-N
|
BCF1B87391BEF535_BA1D80E6538FC791_6026_UN
|
O=[N](=O)C1=C(C=CC=N1)[S](=O)(=O)NCC2C(F)(F)C23CCCC3
|
YVZHFQGLPYNDOX-UHFFFAOYSA-N
|
BD6615D14EFDD010_3B93D5CB9DCC8679_6041_DP
|
C1(=NC=C(C=C1)[S](=O)(=O)N3CCC(CC2=CC=CC=C2)CC3)NCC4(CCCNC4)C
|
RLUXWNRWLDQXQV-UHFFFAOYSA-N
|
BD6C52C4E3C1B6FE_C5985BCEEC53495F_6041_UN
|
C1(=C(C=C(C=C1)[S](=O)(=O)N2CCOCC2)N=C=S)NC3=C(C=CN=C3)N4CCCC4
|
QPCKMHSFCZBTMK-UHFFFAOYSA-N
|
BEBB0E6930993719_B882955A869DA7EB_6026_UN
|
CC1=CC(=CC(=C1)C2=CC=CC=C2)[S](=O)(=O)NC4CCN(C3CCN(C)CC3)C4
|
WHKAHJURPKBXFU-UHFFFAOYSA-N
|
BF19279666AF0B35_4CF73CCE89C01124_6038_UN
|
COC1=CC(=CC=C1)CC(NC(=O)C2=CC=C(O2)[S](=O)(=O)N3CCCCC3)C4CC4
|
MCCYVLYEGZVEHC-UHFFFAOYSA-N
|
BF357123B20F9DE6_F234C4E35BA8E061_6038_UN
|
COC1=C(C=C(C=C1)CNC(CN2C(C=C(C)C2=O)=O)=O)C
|
LGAUDWRZPWCAGF-UHFFFAOYSA-N
|
C08DA5B655349E45_CD7CC7857105E6F1_6026_UN
|
ClC1=CC(=C(C=C1)OCC2CCCCO2)[S](=O)(=O)N4CCCN(CC3=CSC(=N3)C)CC4
|
QSXYCGSOKOWCQM-UHFFFAOYSA-N
|
C1BA163E38855950_4CEAE82536C05FE3_6041_UN
|
CC(C)OC1=NC=C(C=C1)NCC2=C(C=CC=C2)[S](=O)(=O)N3CCOCC3
|
RNVRNEJPSRLNFW-UHFFFAOYSA-N
|
C1E400E5C8724B08_B1528609B4F158C5_6041_UN
|
FC1=CC(=CC(=C1)NCCOCCN2C(C=CC2=O)=O)N=C=O
|
WTGZDPIVFPMWFS-UHFFFAOYSA-N
|
C37CB7B37954B590_2D913E7524ED75BE_6004_UN
|
C1(=CC2=C(C=C1)C(=O)OC(=O)C2)C3=CC(=C(OC)C=C3)Cl
|
GXIXQTMWRQSWDD-UHFFFAOYSA-N
|
C685EFA4349210F0_22669CB47320ED1A_6041_UN
|
NN3C=NC1=C(C=C(C=C1)NCC2=C(C)N=CC=C2)C3=O
|
QFSLEUZBSZPTMM-UHFFFAOYSA-N
|
C7A2CABEB06B4289_5A8CB922FEA5C790_6004_UN
|
C1(=CC2=C(C=C1)C(=O)OCC2)C3=C(OC)C=CC=C3F
|
BQRJDVGQEZHVLG-UHFFFAOYSA-N
|
C93A3D36ED87D7E1_9F2744DF949457C0_6038_UN
|
CC(=O)C1=C(C(=CC=C1)F)NC(C2=CC(=C(SCCC(C)C)C=C2)[N](=O)=O)=O
|
ZAJBHFNOYOWPII-UHFFFAOYSA-N
|
C93D2249CB8DBEF8_DDCD70F88D160ADD_7017_UN
|
CC2=C1C=CC=C(C1=CC=N2)[S](=O)(=O)N4CCC(C3=CC(=NO3)N)CC4
|
MDMLEYVRXFVRHS-UHFFFAOYSA-N
|
CBC35F10757BEC8D_50A0301D4A6C1509_6004_UN
|
C1(=CC2=C(C=C1)C(=O)OCC2)C3=CC(=C(OC)C=C3)F
|
OWPDHKDXYWOWHZ-UHFFFAOYSA-N
|
CE88AF21FEC4C10F_2CB04044F56E6486_6038_UN
|
CC1=C(C=NC=C1)CCNC(=O)C2=CC(=C[NH]2)[S](=O)(=O)N3CCCC3
|
MODCUADBALQRNF-UHFFFAOYSA-N
|
CF612CC1CD443533_617B9583229CB3D4_6035_UN
|
O(C(=CC#N)C1CCC1)C2=CC=C(C=C2)O[P](=O)(O)O
|
WWPGQDAZRCEQKV-UHFFFAOYSA-N
|
D074BB22C2B11290_11857077AFDBFC35_6041_UN
|
C1(=C[N](N=C1)C2CCOC2)NC3=C(C=CC(=C3)[S](=O)(=O)N4CCCCC4)OC5=CC=CC=C5
|
CXQIXBRFCWJBHK-UHFFFAOYSA-N
|
D15615E0D7D6E82E_FB696DBB9FB03C5B_6029_UN
|
COC1=CC(=C(C=C1)CN[S](C2=CC=CC3=C(O)C=CC=C23)(=O)=O)OC
|
KBVCGEGAIFIPFI-UHFFFAOYSA-N
|
D6C083C38B8D9E83_FC9400E5F18886F0_6038_UN
|
CCOCCOCC1=C(C(=CC=C1)NC(CC(C)(C)N=[N]#N)=O)C
|
AJZMEMUXWJMUFV-UHFFFAOYSA-N
|
D9423C6C733D7F87_5058073E1D41D5A5_6041_DP
|
C1(=NC=C(C=C1)[S](=O)(=O)N3CCC(CC2=CC=CC=C2)CC3)NCC4CCCNC4
|
SIWMTIYPCZIPLE-UHFFFAOYSA-N
|
D994D8EC75198BB5_6332B5A2C81B70F2_6041_UN
|
C1(=CC(=CC=C1)C[N]2C=CC=N2)NC3=C(C=CC(=C3)[S](=O)(=O)N4CCOCC4)N5CCCCC5
|
HLPPJJNFIGWNCH-UHFFFAOYSA-N
|
DA98326ECAA7A4FA_3C9A3E795651397B_6041_UN
|
O=[N](=O)C2=C1N=CC=CC1=CC(=C2)NCC(N3CCN(C)CC3)C4=CC=CS4
|
DAAOUJRDAPLXHF-UHFFFAOYSA-N
|
DB8F8E237A074CB2_5669249FEF746058_6041_UN
|
C1(=NC(=CC=N1)SCC2=CC=CC=C2)NC3=C(C=CC(=C3)[S](=O)(=O)N4CCOCC4)N5CCCCCC5
|
HYEBVJIRWRRRRQ-UHFFFAOYSA-N
|
DBD3966059943189_CF5A68F1527BD2B6_6004_UN
|
C1(=CC2=C(C=C1)C(=O)OCC2)C3=CC(=C(OC)C=C3)Cl
|
VLWKEZXUHCOKMY-UHFFFAOYSA-N
|
DD1D26C9B9B29FE3_44AE1760B4E9A46E_6035_DP
|
N(CCOC1=C(C=C(C=C1)[N](=O)=O)[S](=O)(=O)Cl)C2CCCNC2
|
DPLLFTNBLISLTI-UHFFFAOYSA-N
|
DF50497D17927D93_CF7516D4CA38F5E4_6026_DP
|
CC1=CC(=CC=C1)[N]2C=C(C=N2)[S](=O)(=O)NC3C4=C(CCNC3)C=CC=C4
|
PNCSRZADPNBOLC-UHFFFAOYSA-N
|
E09C32065FAA85B2_3A97AC11B2D42671_6041_UN
|
C1(=CC=C(C=C1)N2CCC[S]2(=O)=O)NCC4=CC=C(CN3CCCN(C)CC3)C=C4
|
NHPZLUWIHUNTSP-UHFFFAOYSA-N
|
E0EB5CD294BE3BF7_47AC8B8E2C1F698E_7017_UN
|
CC2=C1C=CC=C(C1=CC=N2)[S](=O)(=O)N4C(C3=CN=C[N]3C)CC(CC4)N
|
JGZKAEWDPCNQGM-UHFFFAOYSA-N
|
E15F3AF861BA8096_56FD7BD342886360_6041_UN
|
NN4C=NC1=C(C=C(C=C1)NC2=C(C)N=CC(=C2)C3=CC=CC=C3)C4=O
|
UFHAIUQUKIHXFQ-UHFFFAOYSA-N
|
E189B11449659472_5B6133627F09C5E1_6038_UN
|
O(C[CH]=[C]1C[CH2]C1)C(C2=CC(=C(OC)C=C2)[N]3C(=CC=C3C)C)=O
|
SEFQKPXEXDRQHJ-UHFFFAOYSA-N
|
E21A574171EB14C5_3B2F5E5331D755D9_7017_UN
|
CC1=NOC2=C1C=C(C=N2)[S](=O)(=O)N4CCC(C3=CC=CC(=C3)N)CC4
|
ZMXHTPQIAMFVGV-UHFFFAOYSA-N
|
E22FC60A918BCC02_D3B1F24C904CCB08_6041_UN
|
OC(=O)COC1=C(C=C(C=C1)NC2=CC(=C(COC)C=C2)OC)C3CCCCC3
|
JYHYSDMVPVNEFN-UHFFFAOYSA-N
|
E27A7608C7784B57_5FD565E6353D1D70_6031_DP
|
CCOC(=O)CON=C(C(=O)OCC(=C1CNC1)F)C2=N[NH]C=C2
|
JVMNHZQCYLTARN-UHFFFAOYSA-N
|
E32F1B33AB53192B_8F79CCBC162C02B6_6035_UN
|
O(C1=CC(=O)OC2=C1C=CC=C2)C3=C(OC)C=CC(=C3)N
|
QQEGITIZLSONIR-UHFFFAOYSA-N
|
E42C6E8540F38895_F764963831FD8B42_7017_UN
|
CC1=C(C2=C(C=C1)C=CC=N2)[S](=O)(=O)N4C(C3=CC=N[N]3C)CC(N)CC4
|
VXGQPDMCGKLHAG-UHFFFAOYSA-N
|
E4AEF3760D197AB6_3C42484E4B2CA108_6034_UN
|
CC1=CC=C(C=C1)CN2C(=CC(=O)N(C2=O)C3=C(C)COC3=O)N
|
JFJMYXGKMJDSKF-UHFFFAOYSA-N
|
E622361FDABE7964_2C21FE4D89BC00C2_6038_UN
|
N([C@H]2C1=CC=CC(=C1CC2)C#N)C(C(N(C)C)C3=CN=C[N]3C)=O
|
PGEYYHFQTLIFEH-LDCVWXEPSA-N
|
E789B241F2F84642_D18995ACD6A0E531_6029_UN
|
OCCCN(C(=C1N=CC=CC1=O)O)[S](C2=CC=CC(=C2F)N=[N]#N)(=O)=O
|
PVMJNPXPVQTEOH-UHFFFAOYSA-N
|
E8AF6261F3686C85_29A5582D7BBB031E_6004_UN
|
C1(=CC2=C(C=C1)C(=O)OC(=O)C2)C3=C(OC)C=CC=C3Cl
|
UVJGVXGYYRDCCI-UHFFFAOYSA-N
|
E99892DA4FA61A01_53920ED0F51E5610_6026_DP
|
[S](=O)(=O)(C1=NC2=C(C=C1)C=CC=C2)NCC4=C(C3CNC3)OC=N4
|
APNDNTYTXFBFCM-UHFFFAOYSA-N
|
E9EEBAE06A146DAA_9D1F57733F1616DE_6041_UN
|
C[N]1C=CN=C1C2=NC=CC(=C2)NC3=C(C=CC(=C3)[S](=O)(=O)N4CCOCC4)N5CCCCC5
|
GLCXKFNXYRLJCC-UHFFFAOYSA-N
|
EA8322E17E836AFC_1D6AF95D0471A87E_7017_UN
|
CC1=C(C2=C(C=C1)C=CC=N2)[S](=O)(=O)N4CCC(C3=NOC(=C3)N)CC4
|
UGJRKTAJMBDTKS-UHFFFAOYSA-N
|
EB1978F58357F561_E8AC4A9715694B9E_6041_UN
|
O=[N](=O)C2=C1N=CC=CC1=C(C=C2)NCC3=CC(=NC=C3)OCC4CC4
|
WLDVEDMPNBIEBR-UHFFFAOYSA-N
|
EC1CB51C67202B1C_6A7B91B03791D276_6035_UN
|
COC1=COC(=CC1=O)COC3=C2CC=CCC2=CC=C3
|
FBZWNHJLAOBJHZ-UHFFFAOYSA-N
|
ECF1F1C736AA8E87_273EB125654E22E7_6041_DP
|
N2CC[C@@H]1CN(C[C@@H]1C2)C3=NC(=CN=C3)NCC4(N(C)C)CCOCC4
|
UBMSWXWKNYALNJ-CVEARBPZSA-N
|
ED0025D82899D8CB_4226C08BE28678C0_6041_UN
|
OC(=O)C1=CC(=C(N=C1)OCC2CC2)NC3=CC(=CC=C3)[S](=O)(=O)N4CCCCCC4
|
SJLYSBWROVKECA-UHFFFAOYSA-N
|
ED5A9C2EA036FB53_33E987E25639B6BF_6041_UN
|
O=[N](=O)C1=CC(=C(C=C1)NC2C(C)(C2)C3=C(C=CC(=C3)F)F)N4C(=O)C=CC4=O
|
BQBAYCBGGHXOAV-UHFFFAOYSA-N
|
Subsets and Splits
Filter Molecules by ID
Retrieves all records from the train dataset where the Molecule_ID starts with 'rxn:5', providing a basic filter on a specific subset of data.
Filter Molecules by ID
Retrieves all records from the train dataset where the Molecule_ID starts with 'rxn:4', providing a basic filter on a specific subset of data.