CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
20,229,025 | COC(=O)C1OC1(C)c1ccccc1C |
97,956,617 | CCN(CC)CCN1C(=O)C(=O)C(=C(O)c2ccc(OCc3ccccc3)c(C)c2)[C@@H]1c1cccc(Br)c1 |
70,673,252 | CC(C)S(=O)(=O)c1cc(-c2cc(Cl)ccc2OCC(=O)O)ccc1C(=O)N(C)C |
161,525,475 | Cc1c(Cl)cccc1NC(S)NC1N=C(c2ccccc2Cl)c2cc(Cl)ccc2N(C)C1=O |
23,325,192 | C=CCSC(CC)[Si](OC)(OC)OC.CCCO[Si](CCCSC#N)(OCCC)OCCC |
142,601,285 | CNc1cc(-c2ccc(Oc3ccccc3)cc2)sc1C(=O)OC |
70,943,921 | O=C(NCC1(CO)CCCC1)c1nc(-c2ccc(F)cc2)c2ccccn12 |
67,141,999 | COc1ccc(-c2nccc3c(C)c(C)n(CCC(C)C)c23)cc1 |
153,823,099 | CCCCC(OC(=O)CCCCCCC(C)C)OC(=O)CCCCCCC(C)C |
145,421,397 | CCNC(=O)CCCN1CCOCC1 |
14,207,599 | Brc1cn2c(Br)cnc2c(N2CCOCC2)n1 |
51,443,264 | CC[C@@H](C)n1c2c(c(=S)[nH]c1=O)CCC2 |
68,209,780 | NCCC(O)CNC[C@H]1O[C@H](OC2[C@@H](N)C[C@@H](NC(CO)CO)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)C[C@H]3O)[C@H]2O)[C@H](N)C[C@@H]1O |
164,866,900 | CNC1COc2cc([S+]([O-])C(C)C)ccc21 |
89,809,201 | OC1CN(c2cc(Nc3nccc4nn(-c5c(Cl)cccc5Cl)cc34)ncn2)C1 |
88,020,909 | CNC(=O)C=Cc1ccc(O)c(C=O)c1 |
156,626,134 | N=C(N)c1ccnnc1 |
21,312,048 | ClCN1CCNC1 |
22,666,111 | CC(C)c1cccc(C(C)C)c1NC(=O)CCCCCSc1nc2cccc(-c3nn[nH]n3)c2o1 |
140,539,057 | CN1C(=O)C(c2cccc(-c3ccc4ccccc4c3)c2)(c2ccccc2OC(=O)C(F)(F)F)N=C1N |
132,095,516 | CC(C)(C)OC(=O)NC1CCN(C(=O)NNC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OCc2ccccc2)CC1 |
129,152,716 | CC1CC(Nc2cnccn2)=C(N)CN1C(=O)c1cccc(C(F)(F)F)c1Cl |
66,648,207 | Cc1cccc(N/N=C\c2cc(N3CCOCC3)cc(OCC(C)(C)O)n2)c1 |
148,243,856 | CCCCCCOCCOCCOC(=O)CCCCC(=O)O |
87,885,371 | O=CN1C=CC=CN=C1 |
143,454,635 | C=C(N)C1CCN(CC(C)CCC2CNc3c(F)cc(SF)cc3C2C)CC1.c1ccccc1 |
53,315,157 | C1=C/C(=C2/C=Cc3ccccc32)c2ccccc2N1 |
158,630,372 | CCCOC(=O)CN(C)CCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1.CCOC(=O)CN(C)CCC(Oc1ccccc1OC)c1ccccc1.CCOC(=O)CN(C)CCCC12CCC(c3ccccc31)c1ccccc12.CCOC(=O)CN(CC)CCC=C(c1ccccc1)c1ccccc1.CCOC(=O)CNCCC(c1ccc(F)cc1)c1ccc(F)cc1.COC(=O)CNCCCC(c1ccc(F)cc1)c1ccc(F)cc1.NC(=O)CNCCC(c1ccccc1)c1ccccc1 |
125,454,972 | C[C@H]1C[C@@](O)(Cc2nc(C3CC3)no2)CCO1 |
145,437,857 | C=C/C=C(\N=C(/C)c1ccccc1C(=O)NC(CC=C)C(=O)N(C)OC)OCCCC=C |
54,769,302 | Cc1cc(C2CCN(C(=O)[C@@H]3CC(C)(N4CCOCC4)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2ccc(F)c(Cl)c2)n1 |
129,507,248 | Cn1cc(C(F)(F)F)nc1[C@H]1CCCN(c2ccncc2C(N)=O)C1 |
168,814,814 | c1ccc(-n2c3ccccc3c3ccc(N(c4ccc(-c5ccc6c(c5)sc5ccccc56)cc4)c4ccc(-c5cccc6c5sc5ccccc56)cc4)cc32)cc1 |
59,467,896 | COc1ccc2sc(SCC(=O)N3CCCc4ccccc43)nc2c1 |
22,793,808 | COc1ccc(CCC(C)(OS(C)(=O)=O)C(C)(OS(C)(=O)=O)C2C3CC(=O)[C@@H](C(C)C#CCCC(F)(F)C(=O)Oc4ccccc4C)C32)cc1 |
129,253,448 | C[C@@H](C1CCC1)C1CC[C@]23CC(=O)CC[C@H]2[C@H]1Cc1ccc(C(N)=O)c(O)c13 |
71,238,911 | COC1CCN(c2nc(-c3c(C)cccc3C)nc3c2CN(c2cc(C(C)C)ccc2C)CC3)CC1(C)C |
153,424,908 | Cc1cc(C)c(B2c3cccnc3N3c4cccc5c4N(c4cccc2c43)c2ncccc2B5c2c(C)cc(C)cc2C)c(C)c1 |
68,466,359 | CC1C(F)CC(NCc2ccccc2)C(F)C1F |
132,101,198 | N#CCC1(I)CCN(Cc2cccc(OC(F)(F)F)c2)CC1 |
146,308,393 | CC(S)CSCC(CS)SC(C)CS |
164,578,161 | CN1c2cc(Cl)ccc2N=C(c2ccccc2)c2ccccc21 |
89,473,581 | N#CCC1(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCN(C(=O)OCC2CCOC2)CC1 |
51,105,121 | Cc1ccc(CNCc2c(C)nn(C)c2Oc2ccccc2)cn1 |
126,506,049 | CN(CC(COC1CC(C)(C)N(O)C(C)(C)C1)OC(=O)NCCS(=O)(O)=S)C1CC(C)(C)N(O)C(C)(C)C1 |
166,031,680 | c1ccc(-c2ccc(N(c3ccc4cc5c(cc4c3)-c3cc4ccc(-c6ccccc6)cc4cc3-5)c3ccc4c(ccc5ccccc54)c3)cc2)cc1 |
99,808,676 | O=C([C@@H]1C[C@@H]1c1c(F)cccc1F)N(c1ccc(O)cc1)S(=O)(=O)c1ccccc1 |
11,689,277 | CCOC(=O)c1ccnc(-c2ccc(Oc3ccc(Cl)cc3F)cc2)n1 |
118,350,531 | CC(C)[S+]([O-])N1CCN(c2cnn(-c3ccccc3)c(=O)c2OCCCCF)CC1 |
142,284,529 | CC.[H]/N=C/c1cc(C2CCC(=CC)CC2)ccc1NCC |
169,039,494 | CNC(=O)[C@@H]1C[C@@H](OC(C)(C)C)CN1C(=O)OCC1c2ccccc2-c2ccccc21 |
69,581,630 | CC(C(=O)n1ncc2ccccc21)c1ccc(-c2ccccc2)c(F)c1 |
87,415,938 | CCCCCCCC1C(CCCCC)CCCC1(CCCC(CCCCC)N=C=O)CCCC(CCCCC)N=C=O |
156,517,268 | CC1(C)CC[C@]2(n3ccc(C(F)(F)F)n3)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)C5CC[C@]43C)C2C1 |
159,436,866 | C[C@H]1CNC[C@@H](COP(=O)(N(C)C)N2C[C@@H](COP(=O)(N(C)C)N3C[C@@H](COP(=O)(N(C)C)N4C[C@@H](COP(=O)(N(C)C)N5C[C@@H](COP(=O)(N(C)C)N6C[C@@H](COP(=O)(N(C)C)N7C[C@@H](COP(=O)(N(C)C)N8C[C@@H](COP(=O)(N(C)C)N9C[C@@H](COP(=O)(N(C)C)N%10C[C@@H](COP(=O)(N(C)C)N%11C[C@@H](COP(=O)(N(C)C)N%12C[C@@H](COP(=O)(N(C)C)N%13C[C@@H](COP(=O)... |
69,649,531 | Cc1cc(O[C@@H](C)CCOc2ccc(OC(C)(C)C(=O)O)cc2)cc2occ(-c3ccccc3)c12 |
18,186,991 | O=C1CCCC2=C1C(c1ccc(F)c(Cl)c1)C1=C(CCS1)N2 |
132,080,929 | c1ccc(-c2nc3sc4c5ccccc5c5ccccc5c4c3nc2-n2c3ccccc3c3c4ccccc4c4c(oc5ccc6ccccc6c54)c32)cc1 |
59,861,379 | c1ccc(-c2ccc(N(c3ccc(-c4ccc(N(c5ccc(-c6ccccc6)cc5)c5ccc(-c6ccccc6)c(-c6ccccc6)c5)cc4)cc3)c3ccc(-c4cccc(-c5ccccc5)c4)cc3)cc2)cc1 |
100,797,974 | COc1ccc(Cl)cc1S(=O)(=O)N(CC(=O)Nc1ccc(C2(C#N)CC2)cc1)Cc1ccccc1 |
139,444,325 | COc1ccc(CN(c2ccncn2)S(=O)(=O)c2cc(Cl)c(N[C@H]3CCC(c4ccccc4C(F)(F)F)C[C@@H]3N)cc2F)c(OC)c1 |
157,989,899 | Cc1ccc(CC(=O)C2CC23CCC(c2ccnc4cc(C)c(F)cc24)CC3)cc1 |
126,554,095 | CCCCOC(=O)c1ccccc1-c1ccc(Cn2cc(C)c3cc(C(=O)NC(CC)c4ccccc4)ccc32)cc1 |
126,405,845 | CC(=O)Oc1ccc(C=NN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)cc1Br |
143,825,597 | OC1CCCO[C@H]1O |
66,602,756 | COc1cc2ccnc(Cc3ccc(C)c(C)c3)c2cc1-c1ccc(C)cc1 |
157,560,384 | CCC(=O)Cc1cccc(C2CCN(Cc3cn(Cc4ccccc4)nn3)CC2)n1 |
153,964,590 | CCCCOc1ccc([S+]2CC(C)CC2C)c2ccccc12 |
145,621,084 | C=C.C=C1/C=C\C=C(\c2ccc(/[N+](=C/C=C(\C=C/C)c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc(-c5ccccc5)cc4)cc3)cc2)Oc2ccccc21 |
164,810,007 | c1ccc2c(c1)-c1ccc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccc6c(c5)sc5ncncc56)ccc43)cc1C21C2CC3CC(C2)CC1C3 |
132,136,808 | Cc1c2c(=O)n(-c3ccccc3)n(Cc3ccccc3)c2cc(=O)n1Cc1ccccn1 |
161,680,338 | Nc1ccc(-c2ccc3sc4ccccc4c3c2)cc1.S=S=S=S=S=S=S=S=S=S=S=S=S=S=S |
2,710,543 | Cc1ccc(C(=O)NNC(=O)c2ccccc2F)cc1 |
153,927,400 | CCC1(OC)C=NC(CO)=CC1 |
58,969,908 | CCC(C)CC(C)/C=C(C)/C=C/CC(C)C(OC(C)=O)C(C)/C=C(C)/C=C/C(OC(C)=O)C(C)(C)c1cc(O)c([C@H]2O[C@@H](CO)C[C@@H](OC(C)=O)[C@@H]2OC(C)=O)c(=O)o1 |
14,026,183 | COCCOc1ccc(Br)cc1 |
170,785,180 | CC(C)(O)c1cccc(C2=c3oc(-c4ccc([S+]([O-])CCCCN)cc4)cc3=[N+]=C=N2)c1F |
166,584,987 | CNC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2nc([C@H](COC(C)(C)C)NC(=O)OC(C)(C)C)no2)c1OC |
125,415,804 | Cn1ccnc1CN1C[C@@H]2C[C@H]1C(=O)NC[C@H]1O[C@H](CCOc3cc(-c4ccccc4)ccc3C(=O)N2)CC[C@@H]1O |
22,597,265 | CCCCCCCCCCCC1OC1CCC(CCC1OC1CCCCCCCCCCC)(C(=O)O)C(O)(CC(=O)O)C(=O)O |
45,589,421 | CN1CC(=O)N(C(=O)CCc2ccccc2)c2ccccc2C1=O |
137,315,026 | C=CCN(CCCc1ccc(O)cc1)c1nc(Cc2ccccc2)cc(=O)[nH]1 |
2,326,648 | C=CCNC(=S)Nc1ccc(F)cc1Cl |
27,477,821 | Cc1cc(Nc2ccccc2)nc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)n1 |
124,598,571 | CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3cc(Cl)cc(Br)c3OC)c(=O)n2[C@H]1c1ccc(Cl)cc1 |
87,982,746 | Cc1cc(N2C(=O)C3CN4CC(C(=O)c5cc(C(C)(C)C)nn5C)[N+]3(C4)C2=O)cnc1C#N |
155,047,118 | CN(c1cnc(-c2cc3ccncc3cc2O)cn1)[C@H]1C[C@@H]2CC[C@@H](N2)[C@H]1F |
32,008,848 | CNC(=O)[C@H]1CCCCN1S(=O)(=O)c1cccc(F)c1 |
142,426,168 | CC(C)(C)OC(=O)NCCCCCNC(=O)c1nc2ccc(-c3ccc(F)cc3)cc2[nH]1 |
57,799,954 | O=C(Nc1ccccc1)C1=CCN(c2ncccc2C(F)(F)F)CC1 |
139,627,780 | Fc1ccc(C(Sc2cc(Cl)ccc2Cl)c2cccnc2)cc1 |
166,643,898 | CC(C)CN1CC2CC3CNC2C1C3 |
17,087,584 | CSc1cccc(NC(=O)NC(c2ccccc2)c2ccccc2)c1 |
161,051,879 | C1CCC(CN2CCNCC2)CC1.NC1=NN=C(c2ccc(Br)cc2)C1.NC1CCN(Cc2ccccc2)CC1.NCCCN1CCCC1=O.NCCCn1ccnc1.NCCc1c[nH]c2ccc(OCc3ccccc3)cc12.NCc1cccs1.Nc1ccc(-c2ccsc2)cc1.Nc1ccc(S(=O)(=O)Nc2ccc3cn[nH]c3c2)cc1.Nc1ccc2cn[nH]c2c1.Nc1ccc2ncccc2c1.Nc1cccc2ccccc12.Nc1cccc2cnccc12.Nc1ccccc1-c1nc2ccccc2[nH]1.Nc1cnc2ccccc2c1.Nc1nc(-c2ccc(Br)cc2... |
67,842,285 | CC(=O)NN(C(C)=O)[C@@H]1c2cc(S(=O)(=O)c3ccccc3)ccc2OC(C)(C)[C@H]1O |
10,494,365 | COc1ccc2ccc(OC)c(CC3N=C(C)OC3=O)c2c1 |
75,202,713 | CN(C(=O)c1nc(-c2ccc(Cl)cc2)c(-c2ccc(S(N)(=O)=O)cc2)s1)C1CC1 |
164,995,535 | Cc1cccc(/C=N\Nc2nc3c(c(N4CCOCC4)n2)CN(S(=O)(=O)N(C)C)C3)c1 |
44,444,128 | O=C(O)c1ccc2nc(/C=C/c3cccc(Cl)c3)ccc2c1 |
157,008,320 | CCCCC[C@@H](O)/C=C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCCCCCCCCC(C)C |
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