CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
158,710,091 | C=CC(=O)Cl.C=CC(=O)NCCC[Si](C)(O[Si](C)(C)O[Si](C)(C)C)O[Si](C)(CCC)O[Si](C)(C)C.C=CC(=O)NCCO.CC(=O)CC1CCSC1=O.CC(=O)NC(CCS)C(N)=O.CC(=O)NC(CCSCCC(=O)NCCO)C(N)=O.CC(=O)NC(CCSCCC(=O)NCCO)C(N)=O.CCC[Si](C)(O[Si](C)(C)C)O[Si](C)(CCC)O[Si](C)(C)O[Si](C)(C)C.CCC[Si](C)(O[Si](C)(C)C)O[Si](C)(CCC)O[Si](C)(C)O[Si](C)(C)C.C[Si]... |
16,332,208 | O=C(CSc1nc(C2CC2)n(-c2ccccc2)n1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 |
170,767,973 | CC1CC(C)N(C(=O)c2ccon2)C1 |
15,435,762 | COc1cc(C)nc(OC(C(=O)O)C(C)(OCCc2ccc(C)cc2)c2ccccc2)n1 |
140,475,186 | NCc1nc(-c2ccccc2)cn1C1CCCCC1 |
58,781,855 | Cc1ccc(-c2cn(N)cn2)cn1 |
166,784,768 | COc1ccc(C2(C(=O)Nc3ccc(-c4ccc(OC)c(OC)c4)c(-c4nn[nH]n4)c3)CC2)cc1 |
124,904,246 | C[C@@]12CC[C@@H]3[C@H](CC[C@@]4(O)C[C@H](OC(=O)C[N+](C)(C)C)CC[C@]34C=O)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1 |
129,354,723 | O=C(N[C@H](c1ccsc1)c1cccs1)c1ccc(F)c(F)c1 |
44,611,347 | CC(=O)NCCOc1cc(F)cc(NC(=O)Nc2cccnc2)c1 |
134,296,192 | Cc1ccc2c3ccc(C(F)(F)F)cc3n(-c3cc(-c4ccncc4)c(-n4c5cc(C)ccc5c5ccc(C(F)(F)F)cc54)cc3C#N)c2c1 |
22,146,307 | C=C(CCC(=C)C(=O)O)Cc1ccccc1 |
122,420,246 | CC[n+]1c(CNC(=O)c2nc(Cl)c(N)nc2N)n(CCO)c2cc(OCC(=O)NC3CCN(C(C)=O)CC3)ccc21 |
134,693,011 | C#CCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C |
25,582,823 | CCNC(=O)CSc1nc(-c2ccccc2)c(NC(=O)COc2ccccc2C)s1 |
98,208,747 | CCCc1nnc(NC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)s1 |
166,812,469 | CC1(I)CC=NC(Cl)=C1C=O |
144,344,280 | CC1=c2nccc3c2=C(CC1)CC3 |
123,530,561 | CC(C)(C)OC(=O)NCc1cccc(C2CCN(C(=O)C3Cc4c(cccc4B4OC(C)(C)C(C)(C)O4)N3)CC2)c1 |
95,920,097 | C[C@@H]1CN(C(=O)NCCSC2CCCC2)C[C@@H](C)O1 |
118,554,455 | [H]/N=C/N=C1\C=CC=C\C1=C\I |
88,637,780 | O=CN[C@@H](Cc1ccccc1)C(=O)CCSCCCCCCCCCCSCCC(=O)[C@H](Cc1ccccc1)NC=O |
90,375,963 | Cc1noc(C)c1-c1ccc2c(c1)[nH]c1ccc(C3CN(C=O)CCO3)cc12 |
3,030,720 | CC(C(=O)N1c2ccccc2Sc2ccccc21)[N+]1(C)CCCCC1 |
139,569,646 | C1=Cc2c(cc(-n3c4c(c5ccccc53)=CC3CC=C(n5c6ccccc6c6ccccc65)C=C3C=4)cc2C2=NC(c3ccccc3)NC(c3ccccc3)=N2)CC1 |
157,186,006 | CC1(C)c2ccccc2-c2ccc(-c3c4ccccc4c(-c4ccc(-c5ccccc5)cc4)c4ccc(-c5ccccc5)cc34)cc21.CC1(C)c2ccccc2-c2ccc(-c3c4ccccc4c(-c4cccc5ccccc45)c4ccc(-c5ccc6ccccc6c5)cc34)cc21.CC1(C)c2ccccc2-c2ccc(-c3ccc4c(-c5ccc6ccccc6c5)c5ccccc5c(-c5ccc6c(c5)C(C)(C)c5ccccc5-6)c4c3)cc21 |
160,596,653 | CCc1ccc(CCl)cc1.O=C=O |
3,172,085 | CCOc1ccc2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=S)NCCc3ccccc3)cc2c1 |
138,724,954 | Cc1ccc([C@@H]2N=C(c3nccs3)N3C[C@@H](NC(=O)NS(=O)(=O)c4ccccc4)CC3=C2c2cnn(C(F)F)c2)c(Cl)c1 |
70,457,328 | CC1C(NC(=O)OC23CC4CC(CC(C4)C2)C3)C(=O)N1C(C(=O)OC(c1ccccc1)c1ccccc1)C(=O)OC(c1ccccc1)c1ccccc1 |
162,354,916 | CCN1C[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(=O)c2ccccc2)[C@@H](C)C(=O)C(C)(C)C(=O)OC[C@H]1[C@@H](CCO)OCc1ccccc1 |
168,941,594 | CCCN1CCC=C(c2c[nH]c3c(F)cccc23)C1 |
160,804,298 | C.N[C@H](CC1=CCc2ccccc21)c1ncc(-c2ccccc2)[nH]1.O=C(C[C@H](Cc1cccc2ccccc12)C(=O)N[C@H](CC1=CCc2ccccc21)c1ncc(-c2ccccc2)[nH]1)OCC1c2ccccc2-c2ccccc21 |
88,565,675 | Cc1cc(Cl)cc(C(=O)NCc2ccc(OC(F)(F)F)cc2)c1NC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Cl |
119,042,592 | NC1(CNC(=O)c2cc(C3CC3)on2)CCCCCC1 |
58,290,186 | COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H]2[C@@H](OCN2C(=O)OCc2ccc(NC(=O)OCc3ccc(NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC(=O)[C@@H](C)N)Cc4ccccc4)cc3)cc2)[C@H](C)O1 |
145,731,059 | O=C(NO)Sc1ccc(OCCCNC(=O)c2cc3cccc(COc4ccccc4)c3o2)cc1 |
140,017,370 | O=C(N[C@H]1CN2CCC1CC2)c1ccc2c(c1)OC=CO2 |
158,342,171 | CCCn1ncc(C(C)(C)C)c1C1CC1 |
142,399,289 | C.CCC(O)C1C(C)CC2C1(C)CC1OC34C=CC(=O)C=C3[C@@H](F)CC2(N)[C@]14F |
89,804,164 | CCCCCCCOC(C)(C)OCCCCCCS |
71,909,410 | CC(=O)c1ccc2c(c1)CCN(C(=O)c1ccccc1-n1cccn1)CC2 |
118,456,142 | CCN(C(=O)C(C)(C)Oc1ccc(N)cc1)c1ccc(Cl)c(F)c1 |
97,233,276 | O=C(CCc1ccccc1)N1CC[C@@H](NC2Cc3ccccc3C2)C1 |
124,262,617 | COc1ccc([C@H]2CC(c3ccccc3)=NN2S(=O)(=O)c2ccccc2C)c(OC)c1 |
73,167,786 | Cc1noc(-c2sccc2NC(=O)c2ccc(OC(F)(F)F)cc2)n1 |
39,072,105 | Cc1csc(CCNC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)n1 |
158,052,262 | CC(C)(C)C1=CCCC1(C)C.CC(C)(C)N1CC2(CCC2)C1.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCOCC1 |
100,225,960 | Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2C[C@@H]2CCCO2)c(C)n1-c1cccc(C(F)(F)F)c1 |
11,692,958 | CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(-c3ccc(-c4cccc5c4oc4ccccc45)cc3)cc2)CC1C(=O)O |
32,682,355 | COc1ccc(S(=O)(=O)N2CCC[C@@H]2c2ccc(F)cc2)cc1OC |
166,664,622 | COCCCOc1cc2c(c3c1OCC3)-c1cc(=O)c(C(=O)O)cn1[C@H](C1CC1)CO2 |
58,941,387 | COc1ccc(S(=O)(=O)N(CC(N)=O)c2ccc(Cl)cc2C(O)c2ccccc2C(F)(F)F)cc1OC |
126,302,190 | CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1c(Oc2ccc([N+](=O)[O-])cn2)ccc2ccccc12 |
17,590,790 | CCOc1ccc(-n2nnc(C(=O)NCc3cccc(OC)c3)c2N)cc1 |
159,722,794 | CC1(C)OC2C3CC(ON3)C2O1.CC1(C)O[C@@H]2[C@H](O1)[C@@H](O)C[C@H]2N |
141,151,140 | C[C@@H]1CN(C(=O)O)CC[C@@H]1C(=O)NS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 |
142,532,336 | C=C/C=C(\C(=C)C#CC1CC1)C(=O)OC |
145,792,733 | C/C=C/N(C(C)=O)C(=O)Cc1ccccc1 |
59,471,508 | COc1cc(OC)c([N+](=O)[O-])c(C(C)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC(C)C)c1 |
68,759,810 | CC(C)Sc1ccc(Oc2ccc3cc(CCN)ccc3n2)c(Cl)c1 |
54,085,410 | O=C(O)[C@H](Cc1ccccc1)NNc1c(N(Cc2ccccc2)Cc2ccccc2)c(=O)c1=O |
141,372,597 | CCC(C)[C@H](NCc1c(O)cc(O)cc1O)C(=O)O |
163,894,846 | Cc1ccc(OP(=O)(I)N[C@@H](C)C(=O)OC(C)C)cc1 |
129,527,707 | CC(C)c1nc(S(=O)(=O)NC[C@@](O)(c2ccccc2)C2CCOCC2)cn1C |
20,072,545 | CCCOC(=O)c1ccc(OCC(=O)c2ccccc2)cc1 |
145,483,309 | O=C1c2ccccc2C(=O)N1Cc1cc2cccc(Cl)c2nc1-c1cncs1 |
124,927,966 | C[C@H]1CC[C@H](C)C1NC(=S)c1nc(Cl)c(Cl)[nH]1 |
51,126,366 | C=C(Br)CNC(=O)c1cccnc1Sc1ccc(C)cc1C |
160,654,858 | FC(F)Oc1ccc(-c2ccccc2)cc1.Nc1ccc(OC(F)F)cc1 |
141,983,435 | CNC(C)OC(=O)Oc1c(C)cc(C)cc1C |
169,317,683 | CCCCCCCCC(CCCCCC)CNC(=O)CCCCCN(CC=C(C)C)CCO |
138,553,069 | CCN[C@@H](C)CCc1ncc(C(F)(F)F)cn1 |
89,872,085 | CC(=O)C(C)(CCCNC(=O)C(O)C(C)(C)CO)OC(C)(CCCNC(=O)C(O)C(C)(C)CO)C(C)=O |
67,536,472 | C.CN(C)C(COC(c1ccccc1)c1ccn[nH]1)OC(=O)CC(O)(CC(=O)O)C(=O)O |
88,623,067 | O=C/N=C1\C=CC=C\C1=C1/SC=CN1O |
160,094,857 | CC(C)(C)OC(=O)NC1CCN(c2c(F)cc3c(=O)c(C(=O)NCCN4CCCC4)cn4c3c2Oc2cc3c(cc2-4)oc2ccccc23)C1.CN(C)/C=N/C1CCN(c2c(F)cc3c(=O)c(C(=O)NCCC4CCCN4C)cn4c3c2Oc2cc3ccccc3cc2-4)C1.CN1CCN(CCCNC(=O)c2cn3c4c(c(N5CCC(NC(=O)OC(C)(C)C)C5)c(F)cc4c2=O)Oc2cc4c(cc2-3)oc2ccccc24)CC1.CN1CCN(c2c(F)cc3c(=O)c(C(=O)N4CCC(N)C4)cn4c5cc6c(=O)c7ccccc7c(... |
99,772,017 | C=C([C@H](CO)C[C@@H](O)C[C@H](C)CC/C=C(\C)COCc1ccc(OC)cc1)[Sn](C)(C)C |
59,949,511 | COC[C@@H]1C[C@H](CCc2ccccc2)CN1Cc1ccc(C(=O)N[C@@H](CCSC)C(=O)O)c(-c2ccccc2C)c1 |
22,724,574 | CCOC(=O)C1(F)CC2(c3ccccc3)C(=O)CCC1N2Cc1ccccc1 |
53,981,482 | C=CCCCCCc1ccc(C(=O)Oc2cnc(-c3ccc(OCCCCC[C@@H](C)CC)cc3)cn2)cc1 |
134,486,481 | C/C=C\CCON1C(C)(C)CC(c2ccc(-c3ccc(C4CCC(OCC)CC4)cc3F)cc2)CC1(C)C |
165,379,129 | CCn1cnnc1C[C@@H](C)c1cccc(NC(=O)c2cc(C(=O)OC(C)(C)C)ccn2)c1 |
153,927,198 | CC(=O)SCCCCC[C@@](NC(=O)[C@H]1CCC(=O)N1)(C(N)=O)c1cccc(C)c1 |
92,190,719 | CCCCNC(=O)[C@@H]1CCC(=O)N1Cc1ccc(F)cc1 |
139,319,922 | CCCC(C)(CC)N1CCN2C(=O)OC[C@@H]2C1 |
2,478,972 | Cc1ccc2c(COC(=O)C[C@H]3Sc4ccccc4NC3=O)cc(=O)oc2c1C |
170,053,099 | CC(S)OC[C@@]12CCCN1C[C@H](F)C2 |
12,937,954 | Oc1cccc([C@@H]2CCCNC2)c1 |
21,706,783 | C=CC1(C)CC(OC(=O)CSC(C)(C)CNC(=O)C(N)C(C)C)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O |
44,135,995 | CCC(=N\O)/C(C)=C/c1ccc(F)c(F)c1 |
130,292,432 | CN1CCN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CC1 |
164,620,404 | COc1ccc(C2CC(c3cccc(O)c3)=NN2c2ccc(C(=O)O)cc2)cc1 |
69,960,125 | Nc1cc(-n2cc(C(=O)O)c(=O)c3c(N)c(F)c(N4CC[C@H](N)C4)c(F)c32)c(F)cc1F |
69,178,273 | Clc1cccc(CNC2=CN(c3ccc(CN4CCCC4)cc3)Cc3[nH]ccc32)c1 |
17,613,199 | COc1ccc(S(=O)(=O)NCc2ccc(N3CCCC3)cc2)cc1C(=O)N1CCC(C)CC1 |
46,783,591 | CC(=O)N[C@@H](CSc1ccc(C)c(C)c1)C(=O)O |
20,440,869 | CC(C)(C=O)CC(=O)OC(C)(C)C |
90,302,352 | CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(NS(=O)(=O)CCCN3CCOCC3)c(-c3ccc4c(n3)-c3cc5c(F)cccc5n3CO4)cc12 |
66,655,356 | CC1CCC(C2=NC(O)=C(C(N)=O)NC2(c2ccccc2)c2cccnc2)OC12CC2 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.