CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
164,820,188 | CSCO[C@H]1C[C@H](n2cc(CC=CNC(=O)C(F)(F)F)c(=O)[nH]c2=O)O[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C |
90,153,464 | [B]OC(=O)C1=C(CCl)C(C)[S+]([O-])[C@@H]2[C@H](NC(=O)Cc3cccs3)C(=O)N12 |
93,003,743 | COc1ccc(CC(=O)N2CCN(C(=O)CN3CCc4sccc4[C@H]3c3cccc(F)c3)CC2)cc1 |
22,607,813 | Cc1[nH]nc2ccc(-c3cncc(NC(=O)C(N)Cc4ccccc4)c3)cc12 |
56,671,734 | CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)[C@@H](C)CC)C(=O)NCC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1 |
44,242,365 | CN(C(=O)c1cc2c(s1)-c1c(ccnc1C#N)OCC2)c1ccccc1Cl |
89,626,260 | CCCCCCCC/C=C\COC(=O)CCCCCC(O)CCCCCC(=O)OC/C=C\CCCCCCCC |
89,831,260 | c1ccc(-n2c3ccccc3c3ccc4c5cc(C6(c7ccccc7)c7ccccc7-c7ccc(-c8ccc9c%10ccccc%10c%10ccccc%10c9c8)cc76)ccc5n(-c5ccccc5)c4c32)cc1 |
25,127,065 | C=CC(=O)N1CC[C@H](Oc2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)C1 |
125,141,585 | O[C@H](COc1cnc2ccc(F)cc2c1)CC(F)(F)F |
45,837,544 | Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](c3nc4ccccc4[nH]3)C(C)C)CC2)cc1C |
59,162,655 | CN(C[C@H](O)CNC(C)(C)Cc1ccc2ccccc2c1)S(=O)(=O)c1ccc(-c2ccc(C(=O)O)cc2F)cc1 |
118,282,242 | C1=CC[C@@H](C2=CC(C3=CC[C@H](C4=CCCCC4)CC3)NN2)CC1 |
159,869,031 | CC[C@]1(O)C[C@H]2CN(CCC3=C(Cc4ccccc43)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)CNC(=O)OCCSSCCOC(=O)N5[C@H]6CN7C8=C(C(=O)C(N)=C(C)C8=O)[C@@H](COC(N)=O)C7[C@]65OC)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 |
141,727,639 | COc1ccc(N(C=O)C2CC(=O)C(c3c(C(C)(C)O)n(C)c4ccc(OC)cc34)C2)cc1 |
68,646,100 | COc1ccc(C2(c3ccc(OCCO)cc3)C=Cc3c4c(c5ccc(F)cc5c3O2)-c2ccccc2C4(C)CF)cc1 |
28,454,041 | COc1ccc(CNC2CCC(O)CC2)c(OC)c1OC |
20,248,423 | COc1cc(C(O)c2cc(Cl)cc(CCO)c2N)cc(OC)c1OC |
95,637,383 | CC(=O)N1N=C(c2ccccc2NS(C)(=O)=O)C[C@H]1c1ccnc2ccccc12 |
3,682,090 | CC(C)c1ccc(OCC#N)cc1 |
126,299,333 | Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1OCC(=O)O |
9,027,507 | Clc1ccc(-c2nc(CSc3nnc(C4CC4)n3C3CC3)cs2)cc1 |
70,456,829 | COC(=O)C1=C(O)c2sccc2SN1C |
87,111,764 | C=CC(=O)OCCOC(=O)NCC(C)(C)CC(C)CCNC(=O)OCC1CC2CC1C1CC(COC(=O)NCCCCCCCCCCC3C(CCCCCCCCNC(=O)C(C)(CC)OCCCCCC(=O)OC(C)CCCCCOC(=O)Nc4cccc(Cc5ccc(NC(=O)OCCCCCCCCC6C(CCCCCCCCOC(=O)NCC(C)(C)CC(C)CCNC(=O)OCCOC(=O)C(=C)C)CCC(CCCCCC)C6CCCCCCCC)cc5)c4)CCC(CCCCCC)C3CCCCCCCC)CC21 |
93,509,580 | C[C@H]1Nc2ccccc2N(C)C1=O |
6,487,820 | O=C(Cn1nnc2c(cnn2-c2ccc(F)cc2)c1=O)NCc1ccc2c(c1)OCO2 |
201,431 | CCNC(=O)NC(=O)c1cc(OC)c(OC)c(OC)c1 |
28,787,641 | C1CC[C@@H](CN2CCSCC2)NC1 |
142,830,528 | C[C@H](COc1ccc(NO)cc1)N1CCCC1 |
135,310,029 | COc1cccc2c1CCC2C(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1C |
118,932,070 | CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccc(OCCCCCC(=O)N2CCC(C(=O)O)CC2)cc1)C(=O)NS(=O)(=O)C1CC1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C |
163,636,132 | C=C1O[C@@H](CC/N=C(/N)CC)CN1C1=CC(F)C(I)C=C1 |
69,159,112 | O=c1[nH]c2[nH]c3ccc(-c4nc(CCl)cs4)cc3c2cc1Cc1ccc(Cl)cc1Cl |
66,982,165 | CC(C)(C)[C@@]12C[C@H]1C[C@@H](c1ncc(-c3ccc4cc(Br)ccc4n3)[nH]1)N2C(=O)O |
71,686,893 | CCOc1ccc(CC(=O)N2C[C@H](c3nc(-c4cccnc4)no3)[C@@H](C)C2)cc1 |
170,120,159 | [H]/N=C/c1cc(-c2ccnc(Nc3cc(NC)c(N(C)CCN4CCN(C)CC4)cc3OC)n2)ccc1NC |
66,766,040 | C1=CCC(=Cc2ccccc2)C(NN2CCCC2)=C1 |
22,232,751 | CCOC(Cc1ccc(OCCN(CCCCOc2ccccc2)C(=O)Oc2ccccc2F)cc1)C(=O)O |
24,656,260 | COc1ccc(-c2nc(CN(C)S(=O)(=O)c3ccc4c(c3)OCCO4)co2)cc1 |
146,873,482 | O=S(=O)(Cc1nccs1)c1cc2c(cc1F)[C@@H](N1CC[C@@H](C(F)(F)F)C[C@H]1c1ccn[nH]1)CCO2 |
145,240,855 | N/C(Cl)=C\N(N)c1ccc(Cl)cc1 |
12,826,125 | CC1=N[N+](C)(C)C([O-])=C1C |
58,118,384 | Cc1ccc(CCCNC(=O)COC2CCC(Nc3ccc([N+](=O)[O-])c(C(F)(F)F)c3)CC2)cc1 |
100,281,676 | CCCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1 |
40,596,088 | CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)O[C@@H]2CCCCC2=O)cc1 |
118,674,212 | N#C[C@]1(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@@H](c2csc3c(N)ncnc23)[C@H](O)[C@@H]1O |
169,133,445 | C=CC(=O)N1CCN(c2ccc3ncnc(Nc4ccc(Oc5ccn6ncnc6c5)c(C)c4)c3c2)CC1C |
69,420,162 | CNc1cnc(C)n1CCO |
136,143,479 | Cc1nn(C)c2c1C1=C(CN2)C(=O)c2ccccc21 |
88,080,275 | C#Cc1cc(-c2ccccc2)ccc1C(=O)Nc1ccccc1S(=O)(=O)NC(=O)CCCCCCCCC |
90,445,500 | C/C=C\C=C(/CC)C(=O)Cl |
67,095,584 | COC(=O)C1CCC(CNC(=O)n2ccnc2)CC1 |
69,732,146 | CCCCCCc1ccc(CCCn2c(C)ccc2-c2ccc(OCc3ccccc3)cc2)cc1 |
5,312,556 | CC/C=C/C/C=C/C/C=C/CCCCCCCCCCCC(=O)O |
17,872,402 | O=S(=O)(O)c1cccc2c1S2(=O)=O |
6,371,043 | COc1ccc(OCC(=O)N/N=C(/C)CC(=O)Nc2ccc(Cl)cc2)cc1 |
17,860,347 | CC1CC(C2(c3ccncc3)C=CNC2c2ccc(F)cc2)=CCN1C |
16,788,303 | NCc1cccc(Cn2cncn2)c1 |
11,476,314 | CCOC(=O)c1c(C)cc2nc(CO)n(-c3ccccc3S(=O)(=O)NC)c(=O)c2c1C |
154,014,851 | Cc1c(Br)cccc1N1C=c2cccc(Cl)c2=NC1 |
144,838,935 | Cc1cccc(NC(=O)NN)c1OCc1ccccc1 |
42,570,958 | CN(Cc1ccccc1)C(=O)c1cc(-n2cnnn2)ccc1Cl |
156,646,840 | CC.COc1c(C)c(C)c2c(c1C)CCC(C)(CCCC(C)CCCC(C)CCCC(C)CCCC(C)C)O2 |
155,723,115 | C=C(C)C(=O)Nc1ccc(-c2c(C3=CC[C@@H](N)CC3)c3c(N)ncnc3n2C)cc1.CCOC.O=CN1CCCC1 |
4,477,456 | CCCCC(=O)Nc1nnc(C(F)(F)F)s1 |
18,980,924 | O=C(Nc1ccc(C(F)(F)F)cc1)N1CC(N2CCCC2=O)C(c2ccc(Cl)cc2)=N1 |
140,712,440 | C[Si](C)(C)CCOC(=O)N(CCc1cccc(B(O)O)c1)Cc1ccccc1 |
1,308,480 | COc1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2C[C@@H]2COc3ccccc3O2)c1 |
125,613,281 | CCCOc1ccccc1/C=C1/SC(=O)N(Cc2c(Cl)cccc2Cl)C1=O |
153,367,279 | O=c1c2cccc(C3=CCNCC3)c2oc2cc(C3CCC3)n(-c3cccc(F)c3F)c(=O)c12 |
141,395,041 | CCSCC(COC(CC)OC1(CC)OCC(C)O1)SCCOC(CC)OC1(CC)OCC(C)O1 |
145,558,199 | CON(C)C(=O)c1ccc(N)c([NH])c1.[NH].[Y] |
161,821,621 | c1cc(-c2ccc(-c3cccc(-c4ccc5ccc6c(-c7ccc(-c8cccc9ccccc89)cc7)ccc7ccc4c5c76)c3)cc2)cc(-c2ccc3ccc4cccc5ccc2c3c45)c1.c1cc(-c2ccc(-c3cccc(-c4ccc5ccc6c(-c7ccc8ccccc8c7)ccc7ccc4c5c76)c3)cc2)cc(-c2ccc3ccc4cccc5ccc2c3c45)c1.c1cc(-c2ccc(-c3cccc(-c4ccc5ccc6c(-c7cccc8ccccc78)ccc7ccc4c5c76)c3)cc2)cc(-c2ccc3ccc4cccc5ccc2c3c45)c1.c1c... |
134,166,821 | O=C(CC1CC1)N1CCN(c2cc(OC3CCC(Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)ccn2)CC1 |
69,154,441 | COc1ccc(N2C(=O)N([C@@H]3CC[C@@H](O)C3)c3nc(-c4ccccc4)ncc3[C@@]2(C)N)cc1 |
14,369,784 | O=COCC(Cl)(Cl)Cl |
143,612,517 | CC[C@@H]1CC(N(Cc2cc(C(C)(F)F)cc(C(C)(F)F)c2)c2ncc(C)cn2)C[C@H](CC)N1C(=O)OC(C)C |
137,658,074 | CCn1nc(-c2cccc3ncccc23)cc1-c1cccnn1 |
88,967,911 | C[C@]1(O[C@H]2OC(CO)[C@@H](O)C(O)C2N=C=S)OC(CO)[C@@H](O)C(O)C1O |
42,172,306 | Cc1ncc2c(c1CNC(=O)Cc1ccsc1)CCN(C(=O)Cc1c(F)ccc(F)c1F)C2 |
70,766,209 | CCS(=O)(=O)N1CCC(N2CCCC(C(=O)NCCc3ccccc3)C2)CC1 |
140,897,895 | N#COCCOCCN=C=O |
164,113,171 | C=CC(Br)C(=C)Nc1nc(Cl)cn([C@H](CC)COC)c1=O |
143,609,141 | [N-]=[N+]=N[C@H]1CN(C(=O)C2(NC(=O)c3ccc(N4CCN(C5CC5)CC4)cc3)CCCC2)[C@@H]2C(=O)CO[C@H]12 |
170,718,976 | CC(C)N1CC2(C1)C(=O)Cc1ccccc12.CN |
159,879,199 | Brc1ccc(-c2nc3ccccc3n2-c2ccccc2)cc1.CC1(C)OB(C2=CC3C(C=C2)C2C=CC=CC2C32c3ccccc3-c3c2cc2c4c(cccc34)-c3ccccc3-2)OC1(C)C.c1ccc(-n2c(-c3ccc(-c4ccc5c(c4)C4(c6ccccc6-5)c5ccccc5-c5c4cc4c6c(cccc56)-c5ccccc5-4)cc3)nc3ccccc32)cc1 |
121,918,012 | CCN(CC(F)F)C(=O)c1ccc(C(=O)O)s1 |
166,093,221 | Cc1cc2c(cc1-c1cc(-c3ccc(N4CCN(C)CC4)cc3)cnc1N)CCNC2=O |
134,280,811 | CC(C)C(NC(=O)C(N)c1ccc(Cl)cc1)C(O)C(F)(F)C(=O)NCC(F)(F)F |
118,617,131 | COCCOc1cnc2ccc(-c3cnc(OC)c(NS(=O)(=O)c4ccccc4Cl)c3)cn2c1=O |
11,073,426 | c1cc2c(o1)CSC2 |
153,962,497 | COCCC(C)(O)Cc1cccnc1C(N)=O |
70,569,334 | CCCCC(C)[C@H](O)/C=C/[C@H]1C=CC(=O)[C@@H]1C/C=C\CCCCOC(=O)Nc1ccccc1 |
169,230,258 | CN1CCCCC1.Nc1nnc(-c2ccc(F)cc2O)c2ccncc12 |
69,450,491 | Cc1ccc(Cl)c(NC(=O)Nc2ccc(N3CCN(C(=O)O)CC3)cc2)c1 |
167,298,190 | CC(N)C1(C)CC(=O)N(C)C1=O |
167,317,155 | C=CC(=O)OCCCNC(=O)OCCOC(=O)C(C)CC |
140,988,829 | OC1CC2CCCC2(O)O1 |
59,086,446 | COC(=O)[C@H]1C2=C(CC[C@@]34C(=O)CC[C@]3(C)CC=C24)C2(C)CCC(=O)C=C2[C@@H]1O |
167,310,392 | C=C/C=C(\C=C/C)C(/C)=C/C=C(\C=C)N(/C(C)=C\C/C=C\C=C/C(=C)O/C(C)=C/C)/C(C)=C/C=C(C=C)/C(C)=C/C=C(C)/C(C=C)=C(/C=C\C)N1C(=C)/C=C\C=C/CC(C)/C=C\C=C/C1=C |
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