smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCN3CCNCC3(C)C | 97C349F3A253D253_AB397913F445697F_6031_UN | 23 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCC3CCNC3 | 3BD328DE2A73240F_706D033014473AEC_6031_DP | 20 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C@@H]3OCCNC3 | ABB5292BE6E7E059_9B364EA8E02A82BE_6031_DP | 20 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3(OC)CCNCC3 | 39035CC877D375C0_5893CF120BA0B2AD_6031_UN | 22 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C@H]3NCC[C@@H](C(C)(C)C)C3 | B83D7B9D62316A73_9ECBE535C709550B_6031_UN | 24 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCOC3=C(C=C(C=C3Cl)Cl)Cl | EBF222EB825CF115_84206B908DD40EB2_6031_UN | 25 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=C[N](N=N3)C4=NC=C(C=C4)C(F)(F)F | E0E6AA58E8FE41E2_4EC71DF3EF6028EA_6031_UN | 29 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCC(F)(F)C(F)(F)F | CFFCB3C8A34A8226_5E5DF8FCC634E74B_6031_UN | 22 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC4=CC=C(C3=NN=C(C)C=C3)C=C4 | 9B0603EE4051793F_0EEE03B2AFF489BD_6031_UN | 27 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(C(CCC)C)N | 996CE04EF468029D_C722D90DFD541341_6031_UN | 21 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=NN=C(S3)C4CC4 | CB350A0C2BE20E8C_7D278E0D77DE3FE6_6031_UN | 22 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=C(C)C(=CC=C3)Cl | 8612602C2A276182_2140FD78B8C07F3E_6031_UN | 22 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3(COCC4(N3C)CCC4)CN | D2B414D1DC26E34A_EC1C5CC7885E23FA_6031_UN | 26 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3(OC)CCNCC3 | 39035CC877D375C0_2B5820A829E01A92_6031_DP | 22 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3(C(OC)=O)CCCC3 | F75BC122067DF957_CDCAA2EBEB7AF46C_6031_UN | 23 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=C(C)[N](N=C3)C | F5453A1C0FF4E727_5ED57CA6EB645AB3_6031_UN | 21 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCNCC3=CC=C(C)C=C3 | 971D309377EC3138_841F5463CE564C5B_6031_UN | 24 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3(CC(C)C)CC3 | 28549CD205042D21_4A59AC42B3FB4F5E_6031_UN | 21 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(OC)(OC)C3=CC=NC=C3 | E9E0F293B1A28E42_F05242CDDC2F76D1_6031_UN | 25 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=COC(=N3)C4=CC(=CC=C4)C(F)(F)F | 2877098FE25AA42E_6F3A5C048D1FA1CD_6031_UN | 29 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=C[N](N=N3)C4=CC=CC=C4 | 793465A2B8E84DB7_78EF6026DAC4297B_6031_UN | 25 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCCC4=C[N]3N=C(C)C(=C3N=C4)C | 11B2121D3B9EDE25_D0E85F0AF7511018_6031_UN | 27 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCC(N)C3=CC=C(C=C3)Cl | 06FEACBD2C98FA96_A4FDF810DE74D7B4_6031_UN | 24 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(CCCC)(C)N | 93CEF18E8B736396_24FF2C41853AD10D_6031_UN | 21 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=NC(=CC=C3)OC(F)F | 8608187B1E525F4F_5D0D496799C8077F_6031_UN | 24 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3COC(=O)O3 | 9E38B2B012548083_D983C3810C2C019E_6031_UN | 20 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=NC(=CC(=C3)Cl)Cl | 4268C877F8B204E4_7B28985A94AAD698_6031_UN | 22 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC4[C@@H]3C[C@@H](C3(C)C)CC4 | 9F79D5C99D06E317_8008CEE2C248D964_6031_UN | 23 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CSC(=N3)COC | D1DF59D1F88FA987_8A047FEF0F5CF0EC_6031_UN | 22 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=C(OC(=C3)C)C(F)(F)F | 90E84E7D5AE28C37_DB757BF14F7DC117_6031_UN | 24 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C@@]3(C)COC[C@H]4CCCN34 | 08A63BEFC7AC9C7D_D84A77307392EE06_6031_UN | 24 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(CCCC)CC#C | DB0D13159132C3EA_DE5B7AD05CB4157C_6031_UN | 22 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(C(N)C3CC3)(F)F | 6772761361571494_B7AFDAB7933EA99D_6031_UN | 22 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3C(CN3)=C | 44C4303F96506BA0_C1CAD4D8BA2C90D9_6031_DP | 19 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3CCC(CI)OC3 | 1E853A7799011674_A1A720B4205B3169_6031_UN | 22 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCC3(CC3)C#C | 96045D6AB10BC06D_3585EB5CDDF7CF88_6031_UN | 20 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(C)(C)CC(=N)N | 86BD42F60D86681A_48244E9A1C384682_6031_UN | 21 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3(N)C[S](CC3)(=O)=O | 85C5EC61BD002436_8530504B81164FF1_6031_UN | 22 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCN(CC)C3(CCCCC3)C#C | 64C65D42CD9EF327_BFD8D022E1EA3610_6031_UN | 26 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3(CCCCC)CCCCC3 | EE2D76772D0B43EA_1053D057B327AA96_6031_UN | 25 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC34CCC(C)(CC3)CO4 | 09C290843157854B_70441A67C75BA0AE_6031_UN | 23 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3(CC(F)(F)C3)C4=CC=CC=C4 | 9ADF775E3E4456B3_6E8DD1AC85E9A693_6031_UN | 26 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC(=C(C=C3)C)C(OC)=O | 76CCC1C08DED8E75_C78AF3386ACC894C_6031_UN | 25 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC[C@@H]3C[C@H](N)CC3 | B0B7254B4149D2CA_196D35649AFBA04C_6031_UN | 21 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3CCC3=O | 5756308CFF84A2B1_5200A2804C01A214_6031_UN | 19 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC=C(C=C3)OCCN4CCCC4 | 7C2615B2E9A95FA4_CD540B5A9A453631_6031_UN | 28 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(CC)N(C)C | 24A0DAB3A2FD1189_0DC6F9F38B1BF562_6031_UN | 20 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C@H]3NC[C@H](C)CC3 | AF7EF316FD74CFEE_88763DB7F1AF7A74_6031_UN | 21 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(CCCCCCCC)CC | 4C8126F48A014901_1F83F259578BF17B_6031_UN | 25 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=C(OC=N3)C(F)F | BCF97103D79C0A52_1460156816715167_6031_UN | 22 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3C4CNC3CCC4 | 676199772295440A_D930A44BA3882941_6031_UN | 22 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC(=CC=C3)C4=CSC=N4 | 8DEF2F49B44E094E_ED647C3BC7463E5A_6031_UN | 25 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3CCN(CCN)C3 | 40E6907EE2966AFB_ADB7F64DDA7DC252_6031_UN | 22 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3CCCC(=O)C3 | 9C74A3EC7A7B6AA0_D79FB7D7A86A1D98_6031_UN | 21 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(C3=CC(=CC(=C3)C)C)N | C9BDFAB16FAD2725_CB2683CE5EFBB0EE_6031_UN | 24 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(=C3CNCCC3)F | 1727C54E58E2F798_9CA4B0D093CFAA43_6031_UN | 22 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=C(N=CC(=C3)Cl)Cl | 6DD826CF443C4B37_8AE350C322CA77C1_6031_UN | 22 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCC3CCC(C)O3 | 4CCF129E0F1303F9_3CC4A0CD34488CE0_6031_UN | 21 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3CCC(OC(C)C)CC3 | 2A0559E0B80918BD_467A841BDC45E24D_6031_UN | 24 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3C4CCOC34 | 588DEFA3C557B16A_5971914D3C1E7EFA_6031_UN | 20 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(C)(C)CNC3CC3 | 29151587B5E6A8D9_36953D23643BAD77_6031_UN | 22 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=C(C=C(C(OC)=O)C=N3)Cl | 34F0996490579310_AE255A707B93238C_6031_UN | 25 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=NC(=C(OC)C=C3)OC | 91E35129763FC993_D6B3F8806E032112_6031_UN | 24 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=NC(=CC=N3)C(F)(F)F | 3E2229804FEB0F63_CCFCAF1D5BBA8160_6031_UN | 24 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCOCCCCOCC3=CC=CC=C3 | 1DADEA6CBE28F22F_A3FCDBBD4C3A95D0_6031_UN | 28 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C@H]3O[C@H](OC)CNC3 | AE76E539274331CF_3E89D5DF684C8725_6031_UN | 22 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCOC3(CN)CCCC3 | 6579A38E35AF9980_750B2E611EF26219_6031_UN | 23 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=C(C=NC(=C3)OCC(F)(F)F)Br | 699D8B9DFFE39B21_6FD16D7577D155A7_6031_UN | 27 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCOCCOCCOCCN | 2D25974AE8253B4D_BD9AF2FA60935DFE_6031_UN | 25 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=C(C=C(CC(OCC)=O)C=C3)OC | A8383BBCEB72C734_ADAAF3E4D7D9983E_6031_UN | 28 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCOCCOCCOCCCl | DE8BB7C998137E59_FE004725CA010F56_6031_UN | 25 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CCSC3(C)C | 9CE4C998B9E32598_2A06AA8CB27AD80D_6031_UN | 21 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3(F)CCCOC3 | B3DE3BF32CAB477A_9A34448D0827BAC7_6031_UN | 21 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC=C(CC)CC | 0213795688E5BBAE_F83CCB70EE822632_6031_UN | 20 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=N[N](C=C3)C4=CC=C(C=C4)F | 157666E86B3C211B_D0C0E82690E8A7B8_6031_UN | 26 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3OCCO3 | 8CA29BDEED119F39_EF27A9084E9FD306_6031_UN | 19 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3CCC(C)(C)N3 | A4A76896508830D6_A590E4A902464643_6031_UN | 21 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCCCN3CCOC3=O | DA785BD23785BAD0_6A8F2744D176084B_6031_UN | 23 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C@H]3CC[C@@H](N(C)C)C3 | F5725DF4751DC5DD_B5DE29E74C502086_6031_UN | 22 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=C(C=CC(=C3)N=[N]#N)F | 90BA0E114A3C2597_41FFA45F2A84A38B_6031_UN | 24 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC4CCC3(CC3)C4 | CB55CBAE2113835F_BB20613EA97F332C_6031_UN | 21 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCCCOCC#C | 85CAAD149AEE02A0_0241D6B82659CB46_6031_UN | 21 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCC(CCC)=C | 2A19DF3C7C856A36_44C0DA2CD280E994_6031_UN | 20 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(CCN)(F)F | 2AF4F4F973A23C7C_D0516D525135C34D_6031_UN | 20 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCOCCC3CC3 | 91A8EB34E9EED560_92AAE1513E6CF02D_6031_UN | 21 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C@@H]3CNC(=O)O3 | FB82CFA89ADB69C0_5297C125547A4387_6031_UN | 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNC2=NC3=C([N]2C)C=CC=C3 | CA974683F4F31C85_460EAD14460D498B_6031_UN | 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCC=C | 69C43FB621FA8553_61B57F59FBB8E580_6031_UN | 18 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(C=C2)[N]3C=CC=N3 | 935DC42558D8CC9C_C031B7B77B76D6F2_6031_UN | 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=CC2=C(C=CC=C2)O3 | F408892279FEFD4A_B4031002F5F9AE83_6031_UN | 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCC2=N[N]3C(=N2)N=C(C)C=C3C | 97C75531F375FDBA_9FCFC9DEFBADA6A5_6031_UN | 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C3=C(S2)C=CC=C3)Cl | F345B47082CCCC03_BEF4051AD12E85FB_6031_UN | 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCNC(C)C | 2B4EC97FE6F5946C_81F1F1E5A71FDB15_6031_UN | 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=C(C=CC=C2)C(F)(F)F | E19701DF10E35DC7_20F24C328CAAC1A6_6031_UN | 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=CC(=CC=C2)C(F)(F)F | 0C49C9BA192E0C44_EB24C2AB7E2F785B_6031_UN | 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCOC2=N[NH]C(=C2C#N)N | D0F88536DD28DD95_A1F993649A60E809_6031_UN | 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCCCC2 | 764B9BB0FBFFDF76_F880D7E578619EA8_6031_UN | 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=COC=C2 | DBE61CF3303727AA_C962E38D7BFF735E_6031_UN | 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)=C | 9EE1DB63CEDC35CC_752511B1CD10AE13_6031_UN | 17 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2COC(C)(C)O2 | AEA89FBBFF2C65E3_DCE6035EA78278E8_6031_UN | 21 |
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