CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
40,636,042 | C[C@H]1Cc2ccccc2N1C(=O)Nc1ccc2c(c1)OCO2 |
6,012,235 | COc1ccccc1/C=N\NC(=O)c1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1 |
95,114,362 | COC(=O)[C@H](C)n1nc2nc(Nc3ccc(C)c(F)c3)cc(C)n2c1=O |
92,736,267 | COc1ccc([C@@H]2CCCN2C(=O)c2cc(C(C)C)on2)cc1 |
140,962,769 | CC1(C)c2ccccc2-c2ccc(-c3c4ccccc4c(-c4cccc(-c5ccc6c7c(c8ccccc8c6c5)-c5ccc6ccccc6c5C75c6ccccc6-c6ccccc65)c4)c4ccccc34)cc21 |
126,577,522 | CCCN1c2ccccc2Cc2c1ccc1c2-c2ccccc2C1 |
170,745,819 | C[C@H](c1ccccc1)N1c2cc(-c3[nH]nc4ncncc34)ccc2C(=O)NC1(C)C |
7,472,251 | CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)c1nnc(SCc2ccccc2F)o1 |
156,784,692 | Cc1cc2nc(-c3ccccc3)n(C#N)c2cc1C |
69,471,274 | O=C(O)c1ccccc1OCCCCC(C(=O)O)(C(=O)O)C(=O)O |
86,689,779 | CCCc1nc(Nc2cc(Cl)nnc2C(=O)OCC)ccc1OC |
87,259,513 | CCCN(C(P(=O)(O)O)P(=O)(O)O)C(N([C@@H](CCSC)C(=O)O)C(N(CCC)C(P(=O)(O)O)P(=O)(O)O)(P(=O)(O)O)P(=O)(O)O)(P(=O)(O)O)P(=O)(O)O |
22,604,152 | O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Hg+2] |
170,393,509 | CC(C)c1ccccc1-c1nc(NS(=O)(=O)c2cnn(C)c2)nc(Oc2ccccc2C(C)(C)C)c1C(C)C |
52,237,054 | CC(C)c1nc(CS(=O)(=O)[C@H](C)C(=O)N(C)c2ccccc2)cs1 |
25,922,600 | C=CCn1c(S[C@H](C)C(=O)N[C@@](C)(C#N)C(C)C)nc2ccsc2c1=O |
163,562,571 | Cc1cc(OCCCC(=O)NCC=NC(O)OCc2ccccc2)cc(C)c1S(=O)O |
53,809,101 | COc1ccc(CC(=O)NC2C(=O)N3C(C(=O)OC(c4ccccc4)c4ccccc4)=C(C(=O)O)CS[C@@H]23)cc1 |
38,859,699 | COc1ccc(-c2nc(COc3ccc(Cl)cc3C(C)=O)no2)cc1 |
117,735,953 | CC(C)(C)OC(=O)N[C@H](CCCCNC(=O)OCc1ccc(N=[N+]=[N-])cc1)C(=O)O[C@H]1[C@@H](O)[C@H](n2cnc3c(N)ncnc32)O[C@H]1COP(=O)(O)O[C@H]1C[C@H](n2ccc(N)nc2=O)O[C@@H]1COP(=O)(O)O |
99,829,270 | Cc1cnc(C(=O)N2C[C@H](C)Oc3c(Cl)cccc32)cn1 |
58,839,676 | CCCc1ccc2c(F)c(-c3cc(F)c(C#Cc4cc(F)c(F)c(F)c4)c(F)c3)ccc2c1 |
144,624,777 | CC.CC(C)(O)C(F)CNC(=O)c1cnc(Nc2nc3scnc3cc2F)cc1NC1CCOCC1F |
125,749,816 | O=C1NC(=S)N(c2ccccc2)C(=O)[C@@H]1/C=N/c1cccc(I)c1 |
87,070,301 | OC1CCC(Nc2nc(Cc3ccccc3)cc(Nc3nc4ccc(N5CCCCC5)nc4s3)n2)CC1 |
144,102,976 | C=C/C=C/C(CC/C(C)=C/COCCc1nc(-c2ccccc2)oc1C)C(CCC)C(=O)O |
88,428,767 | CCCCCCCCCCCCO[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO |
139,997,286 | CCOCCOCC#Cc1ccc(-c2ccc(C#CCOCCOCC)c(C(=O)O)c2)cc1C(=O)O |
139,309,757 | CN1CNC(C)(C)CC1(C)C |
88,581,714 | CO/N=C(\COc1ccc(COc2ccc([C@H]3C[C@H]3C(=O)OCc3ccccc3)cc2)cc1)c1ccc(N)cc1 |
118,590,589 | CCN(C)S(=O)(=O)NC(=O)c1cnc2ccc(N3CC(F)CC3c3cc(F)ccc3OC3CCOCC3)cn12 |
158,914,485 | Brc1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1cc(Br)ccc1-2.Brc1ccccc1-c1ccccc1.C#Cc1ccc2c(c1)C(c1ccc(OC)cc1)(c1ccc(OC)cc1)c1ccccc1-2.COc1ccc(C2(c3ccc(OC)cc3)c3ccccc3-c3ccc(Br)cc32)cc1.COc1ccc(C2(c3ccc(OC)cc3)c3ccccc3-c3ccc(C#C[Si](C)(C)C)cc32)cc1.COc1ccc(C2(c3ccc(OC)cc3)c3ccccc3-c3ccc(C#C[Si](C)(C)C)cc32)cc1.O=C1c2cc(Br)ccc2-c2... |
165,346,160 | CC(=O)Oc1ccccc1CCC1(C)CO1 |
156,515,708 | CC1CCNC1c1ccc(C(F)(F)F)nc1 |
141,220,682 | Cc1ccc(S(=O)(=O)ON=C2CCC3(CC2)C(=O)Nc2ccccc23)cc1 |
167,111,736 | NS(=O)(=O)c1cccc(NC(=O)c2cc3c(nc2N2CCCC(F)(F)CC2)CC[C@@H]3C(F)(F)F)c1 |
144,240,017 | Cc1ccccc1OCC(=O)N1CCCNCC1.NC=O |
142,045,091 | C=C/C=C\C(=C/C)CCCN(C)CC(CCCC)CC(=O)OC(C)(C)C |
163,416,730 | c1ccc(-c2ccc(C[C@@H](Cc3cc4oc5ccccc5c4c4oc5ccccc5c34)c3ccc4c(c3)oc3cc(-c5ccccc5)ccc34)cc2)cc1 |
170,220,654 | Cc1ccc(-c2nc3ccc(N4CCNCC4)nc3n2-c2ccnc(NC(=O)c3ccc(F)cc3)c2)cc1 |
167,102,879 | C/C=C/C(=C(\C)C(=O)OC)c1cc(Cl)ccc1OC |
13,828,155 | CCCCCCCCC(C)C(Cl)(Cl)Cl |
141,803,891 | C=CC1=C(C=C)CN(CO)[C@@H](CC)C1.CC.CCN(CCc1ccccc1)C(=O)[C@H]1Cc2ccccc2N1C(C)C.COO |
156,813,818 | CC(C)(C)OC(=O)N[C@@H](Cc1ccc(COC(=O)c2ccc3nc(-c4cc(Cl)cc(Cl)c4)oc3c2)cc1)C(=O)OCc1ccccc1 |
87,861,073 | CCCCc1c(C)c(C2CCCCC2)c(C(=O)O)c(O)c1O |
122,688,078 | CN1C(=O)COc2cc(Nc3cc4c(cc3Cl)ncn4CC3CC3)ccc21 |
44,389,611 | Cc1ccc2c(c1)-c1nc(N)nc(-c3ccc(Br)o3)c1C2 |
89,330,198 | C/C(=N\Oc1ncccc1C#N)c1sc(-c2cccnc2)nc1C |
87,489,678 | COc1cc2c(cc1N)COO2 |
142,834,458 | CCCOC(=O)C1=CN(C(=O)c2ccc(F)cc2)CCc2c1[nH]c1ccc(Br)cc21 |
95,725,161 | NC(=O)CNC(=O)C[C@H]1C(=O)NCCN1Cc1ccc2ccccc2c1 |
163,956,497 | C[S+](CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.[Pb+2] |
69,624,509 | CCC(CCc1ccc(OCC(C)(C)C(C)=O)c(C)c1)c1cc2cc(CO)ccc2o1 |
40,463,851 | CCCCCCSc1nnc2c(n1)O[C@H](c1ccc(F)cc1)N(C(C)=O)c1ccccc1-2 |
170,705,579 | COc1ccc2c(c1)CCCC(c1ccccc1)=C2c1c(F)cc(N2CCC(C(OC)OC)CC2)cc1F |
124,090,157 | O=C(NCCCCNCC(O)c1ccc(O)c2[nH]c(=O)ccc12)c1ccc(C(=O)N2CCC(C(=O)OC3CN4CCC3CC4)(c3ccccc3)CC2)cc1 |
97,576,115 | COc1ccccc1[C@@H](C)SCCS(C)(=O)=O |
30,605,538 | CN1CCN([C@@H](CNC(=O)C(=O)NCc2cccs2)c2ccsc2)CC1 |
69,864,731 | CN(C)Nc1cc(NC(=O)C2CCC(CCN)CC2)ccn1 |
8,119,722 | O=C(NC[C@H]1COc2ccccc2O1)c1cccc(S(=O)(=O)N2CCOCC2)c1 |
51,095,476 | O=C(Cn1ccc(=O)c2ccccc21)Nc1cccc(-c2cnco2)c1 |
70,415,375 | COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1-c1nc(-c2ccc(O)c(O)c2)cs1 |
11,000,600 | COc1ccc2c(c1)C(CCNC(=O)C(F)(F)F)=CC2 |
143,506,648 | CC[C@H]1CC[C@@H](CCl)N1Cc1ccccc1 |
126,212,752 | Cc1cc(/C=C2/C(=O)N(c3ccccc3)c3ccccc32)c(C)n1-c1ccc(Cl)c(Cl)c1 |
169,045,221 | C(=C1\Sc2ccccc2N1Cc1ccccc1)\c1cc[n+](Cc2ccccc2)cc1 |
125,474,996 | C=CC1(NC=O)CCCCCC1 |
99,624,585 | CO[C@H]1CCC[C@H]1NC(=O)Cc1sc(=S)[nH]c1C |
163,513,979 | [H]/N=C/c1c(N)ccc(C)c1-c1c(Cl)cc2c(N3CCC4(CC3)CNC4)nc(OC[C@@H]3CCCN3C)nc2c1F |
163,587,486 | C=C(C)C1CCC2(CC(=O)NC3CCC(N)CC3)CCC3(C)C(CCC4C5(C)CCC(OC(=O)CC(C)(C)CC(=O)O)C(C)(C)C5CCC43C)C12 |
90,361,519 | c1ccc(-c2ncccc2-c2ccc(-c3ccc4c(-c5ccc6ccccc6c5)c5ccccc5c(-c5ccc6ccccc6c5)c4c3)cc2)cc1 |
35,134,052 | Cc1ccc([C@H](CNc2oc(C(C)C)nc2C#N)N2CCOCC2)cc1 |
53,978,389 | O=C(O)C[C@@H](Cc1ccccc1)C(=O)OO |
58,519,649 | Cc1oc(C(C)(C)NC(C)C)c(C)c1C |
98,819,363 | O=C(c1cscn1)N1C[C@@H]2CN(Cc3cccnc3)[C@@H]2C1 |
166,790,981 | CCCCOC(=O)CC(C)(O)O |
139,487,224 | CC(O)(CC(=O)Nc1nc2cc(F)c(C#N)cc2n1C1CCC1)c1ccccc1 |
21,314,258 | Cc1cc(OC(=O)c2cncc(Cl)c2)n(C(C)c2ccc(Cl)c(Cl)c2)n1 |
153,557,865 | [H]/N=C(\N)c1ccc2cc(C(=O)NC3CCC(N)CC3)n(Cc3cc(CO)cc4ccccc34)c2c1 |
166,556,002 | CCc1c(-c2ccc(C(=O)NCCCNC(=O)CCCCCCCCNC(=O)CNCc3ccc4c(c3)c3ccc(-c5ccc(C)s5)cc3n4CC)nc2)cnc(N)c1-c1ccc(O)cc1 |
136,067,417 | O=C(Nc1ccccc1Cl)/C(=N\c1cc(Cl)c(O)c(Cl)c1)C1=NS(=O)(=O)c2ccccc2N1 |
14,127,601 | Cc1ccnc2c(Oc3ccccc3N)cccc12 |
93,872,637 | COC[C@H](O)CN(C)C(=O)CC1CCNCC1 |
86,644,592 | CC1CN(c2ccc3[nH]c(=O)oc(=O)c3c2)CC(C)O1 |
163,390,532 | N#Cc1ccc(N2CCn3c(nnc3C(F)(F)F)C2)cc1F |
130,343,933 | CC1(C)C(C2=CCC(COc3cccnc3)(C(=O)O)CC2)=CCC2(C)C1CCC1(C)C3CCC4(NCCN5CCC(S(C)(=O)=O)CC5)CCC[C@@H]4C3CCC12 |
10,275,327 | CNC(=O)/C(=N/OC)c1ccccc1Oc1ncnc(Oc2cccc(Cl)c2C)c1F |
164,878,642 | CN(C)C1CN(c2nc(N3CC4CCC(C3)N4)c3cc(Cl)c(-c4ccc(F)c5sc(N)nc45)c(F)c3n2)C1 |
125,834,881 | COc1cc(NC(=O)/C(C#N)=C/c2cc(Cl)c(OCc3cccc([N+](=O)[O-])c3)c(OC)c2)c(OC)cc1Cl |
3,189,523 | CCOc1ccc(NCc2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)n2-c2ccccc2)cc1 |
69,539,324 | COc1ccc(NN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1 |
68,071,197 | Cc1c(NCCOCc2ccccc2)ncnc1C(=O)N1CCC(N2CCC(O)CC2)CC1 |
161,556,477 | CC(C)(N)CNC(=O)c1ccc(Nc2nc3cccc(-c4cccc(F)c4)n3n2)cc1.COCCNCc1ccc(Nc2nc3cccc(-c4ccc(OC)cc4)n3n2)cc1.COc1ccc(-c2cccc3nc(Nc4ccc(CO)cc4)nn23)cc1.COc1ccc(-c2cccc3nc(Nc4ccc(N5CCN(C)CC5)cc4)nn23)cc1S(=O)(=O)CC(C)(C)C.Cc1cc(Nc2nc3cccc(-c4cnn(C)c4)n3n2)ccn1.Cn1cc(-c2cccc3nc(N)nn23)cn1.Nc1nc2cccc(-c3cnn(Cc4ccccc4)c3)n2n1 |
140,075,199 | Cc1ccc2c3cccc4cc(N)cc(c5cccc1c25)c43 |
66,999,060 | Cn1cnc2c(F)c3c(cc21)ncn3Nc1ccc(I)cc1F |
27,241,820 | COc1cccc(OC)c1OCC#CCN1CCCCC1 |
70,611,836 | N#CCSCC(=O)NC1C(=O)N2C(C(=O)O)SCC12 |
163,295,702 | COc1cc(-c2cc(C(=O)N3CC[C@H](C(=O)NCc4ncc(C#N)cn4)CC34CC4)[nH]n2)c(F)cn1 |
143,265,365 | CCCc1cc(C2CCCCC2)ccc1CC |
73,185,712 | CCCCCCC[N+](CC)(CC)CC=CCc1cccc(Cl)c1Cl |
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