CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
98,385,348 | CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCc3ccco3)N2[C@@H]1c1ccc(C)cc1C |
159,296,707 | Nc1ccc(Oc2ccccc2C(c2ccccc2Oc2ccc(N)cc2)(C(F)(F)F)C(F)(F)F)cc1.O=C(O)c1cc2cc(C(=O)O)c(C(=O)O)cc2cc1C(=O)O |
17,513,092 | COc1ccc(CCC2CCN(C(=O)CCc3c(C)nc4nc(N)nn4c3C)CC2)cc1 |
5,662,009 | CN1C(=O)C(=Cc2ccc(O)c(O)c2)C(=O)N(C)C1=O |
86,580,279 | Brc1ccc(-c2csc(N/N=C/c3ccc(-n4ccnc4)cc3)n2)cc1 |
1,930,465 | CCCCSc1nnc2n(-c3cccc(C)c3)c(=O)c3c4c(sc3n12)CO[C@@H](C(C)C)C4 |
69,220,252 | CSc1ccc(-n2c(-c3cccnc3)nc(SC)c(C#N)c2=O)cc1 |
30,575,495 | CN1CCc2cc([C@H](CNC(=O)c3c(F)cccc3Cl)N3CCOCC3)ccc21 |
12,319,806 | CN1CSC(=O)N1 |
100,721,789 | N#Cc1cccc(C(=O)N2CC[C@H](N3CCc4ccccc4C3)C2)c1 |
134,322,095 | CN(C)/C1=c2\cc[nH]\c2=N\C=CCC1 |
129,415,827 | CC[C@]1(C(=O)O)CCC(=O)c2ccccc21 |
696,805 | O=C(O)[C@H]1CCCC[C@@H]1C(=O)Nc1ccc(Nc2ccccc2)cc1 |
21,450,685 | CC(=O)N(CCO)c1cccc(N)c1 |
10,244,844 | Nc1ccc(Oc2ccc3c(c2)CCN(C2CCC2)CC3)nc1 |
99,626,775 | CC(=O)Nc1ccc(Cl)c(C(=O)Nc2cnn(-c3ccccc3F)c2C)c1 |
89,484,332 | CCN(CC)C(=O)NC1C=C(C=O)c2ccccc21 |
88,972,360 | C=C1CCC2CC([C@@]3(C)CC[C@H](O)C[C@@H]3/C=C\CN(C)C)CC[C@]12C |
2,426,343 | Cc1cccc(C)c1NC(=S)NNc1ncc(C(F)(F)F)cc1Cl |
143,850,724 | CC1=CCC(C)C(C)S1 |
162,157,792 | C.Cc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(C[N+](C)(C)C4CCOCC4)cc2)CCC3)cc1 |
70,871,833 | CC(C)(C)N(C(=O)O)[C@@H]1CC[C@@H](CC(N)=O)OC1 |
139,618,039 | CCCCC(CC)CC(C)C(=S)O[Sn](CCC(=O)OC)(OC(=S)C(C)CC(CC)CCCC)OC(=S)C(C)CC(CC)CCCC |
29,001,963 | COC(=O)CCC1CCN(C(=O)CN2CCCCCCCC2=O)CC1 |
167,060,565 | CCC(=O)c1cc(C(C)C)cc(C)c1O |
163,832,525 | CCCC1=C([S+]([O-])c2ccccc2C(=O)O)CCC=C1OCCCOc1cc(O)c(-c2ccc(F)cc2)cc1CC |
139,454,449 | CC(C)C(S)CNCI |
157,824,009 | C/C(=N/OC(=O)c1ccccc1)C(=O)c1ccc(Sc2ccccc2)cc1.CCC/C(=N/OC(=O)c1ccccc1)C(=O)c1ccc(Sc2ccccc2)cc1.CCCCCC/C(=N/OC(=O)c1ccccc1)C(=O)c1ccc(SC)cc1.CCCCCC/C(=N/OC(=O)c1ccccc1)C(=O)c1ccc(Sc2ccccc2)cc1.CCCCCC/C(=N/OC(C)=O)C(=O)c1ccc(Sc2ccccc2)cc1.O=C(O/N=C(\C(=O)c1ccc(Sc2ccccc2)cc1)c1ccccc1)c1ccc(Cl)cc1 |
142,160,210 | O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC12CC2)c1c[nH]c2c(Cl)ncc(F)c12 |
66,980,194 | CCOC(=O)/C(=C/c1ccccc1[N+](=O)[O-])O[C@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O |
137,488,042 | CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(OCS(N)(=O)=O)ccc12 |
89,829,319 | COCC[N+](C)(C)CS(=O)(=O)O |
1,510,299 | COc1cccc2cc(C(N)=O)cnc12 |
146,616,685 | C[C@@H](O)c1ncccc1C(=O)N1CCOC[C@H]1CCOc1cccc(O)c1C=O |
155,441,297 | CC1CCN(C(=O)c2ccn3cccc3c2)C[C@H]1c1cc(C(F)F)nc2ncnn12 |
118,744,243 | CC(C)NC(=O)N1CCN(CC2CC2)CC2(CC(=O)N(C)C2)C1 |
144,554,633 | Cc1c(CCN2CCC(CSc3ccc(C#N)cn3)CC2)ccc2c1COC2=O |
42,084,094 | Cc1cc(NC(=O)CSCC(=O)OCCOc2ccc(Cl)cc2Cl)no1 |
143,084,804 | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)c#cc23)CN1C(=O)NC(C)(C(=O)N[C@H]1c2ccccc2C[C@H]1O)C(C)C)C(=O)O |
129,020,243 | Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN3CCCC[C@H]3C(=O)O)cc2Cl)cccc1-c1ccc2c(c1)OC(CCN1CC[C@H](O)C1)CO2 |
1,190,078 | Cn1c(=O)c2c(ncn2C[C@@H](O)Cn2c(Cc3ccccc3)nc3ccccc32)n(C)c1=O |
95,214,582 | COc1ccccc1OCc1cc(C(=O)N[C@@H](C)c2n[nH]c(C)n2)no1 |
122,633,096 | CCCCCOCN(C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)C(C)CC)[C@H](C[C@@H](OC)c1nc(C(=O)N[C@@H](Cc2ccc(O)cc2)C[C@H](C)C(=O)NNC(=O)OCCSSCCC(=O)NC(CCC(=O)NCC(O)C(O)C(O)C(O)CO)C(=O)NC(C=O)CCC(=O)O)cs1)C(C)C |
92,633,969 | Cc1nc(CC(=O)N2CCC(CC(=O)N[C@@H](C)c3ccccc3)CC2)cs1 |
21,749,132 | Cc1ccc(CN(Cc2ccc(C)cc2)C(=O)Oc2ccnc(OC(=O)N(Cc3ccc(C)cc3)Cc3ccc(C)cc3)c2)cc1 |
100,736,962 | CCCn1c(=O)sc2cc(S(=O)(=O)N[C@@H](C)c3ccc(C)cc3)ccc21 |
138,675,289 | CC(=O)C1CC1C#CC#Cc1ccc(C(=O)NC(C(=O)NO)C(C)(O)C(F)F)cc1 |
117,680,773 | C1=C(n2ccnc2)P1 |
141,587,132 | C=CC(=O)OC(C)C(CCC(O)CCC)(OC(=O)C=C)OC(=O)C=C |
145,632,732 | CC1(C)C(=O)N(C2CCC2)c2nccnc21 |
58,925,929 | O=c1cc(CCCCC2CC2)c2c(=O)[nH]c(ON=C3CCOCC3)nc2o1 |
144,760,213 | C1CCCC1.CNC(=O)c1ccc(-c2nc3ccccc3o2)cc1.NC(=O)c1ccncc1 |
68,026,579 | CCc1c(NC(=O)C(C)(C)C)cccc1NC(=O)C(C)(C)C |
67,120,251 | NC(=O)OC1CCCCC/C=C/C2CC2(C(=O)NS(=O)(=O)C2CCCC2)NC(=O)C2CCCN2C1=O |
154,652,557 | C[C@@H](N)C1CCN(Cc2ccc(-n3ccc(NC(=O)N4CCN(C(=O)C(C)(C)N)CC4)nc3=O)cc2)CC1 |
169,107,151 | CC(=O)NCSC1CCN(Cc2ccccc2Cl)C/C1=C\C(=O)O.COC=O |
45,791,191 | Nc1n[nH]c(CC(=O)N2CCCC2)n1 |
93,166,100 | COc1ccc(C(=O)N(CC(=O)N2CCc3sccc3[C@H]2COc2ccc(Cl)cc2)CC(C)C)cc1 |
6,445,459 | CCC(=O)OC1CC(=O)OC(C)CC2OC2/C=C/C(O)C(C)CC(CC=O)C(OC2OC(C)C(OC3CC(C)(O)C(OC(=O)CC(C)C)C(C)O3)C(N(C)C)C2O)C1OC |
135,149,158 | CC(C)[C@H](NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)Nc1ccc(COc2cc3c(c4ccccc24)[C@H](CCl)CN3C(=O)O)cc1 |
135,371,047 | Cc1ccc(F)c([C@H](Br)C=O)c1F |
100,236,515 | CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)cc1 |
89,213,619 | NCCOC(O)CCO |
156,067,529 | CCn1cc(-c2nc3c4cccc(S(C)(=O)=O)c4nc(N[C@@H]4CNCCNC4=O)n3n2)c(C)n1 |
57,479,100 | O=C(NC1CCNCC1)c1ccc(Br)cc1NC1(Cc2cccc(Cl)c2)C(=O)Nc2cc(Cl)ccc21 |
97,326,279 | CO[C@@]1(C)C[C@@H](NC(=O)N(CC(C)(C)O)C(C)C)C1(C)C |
31,345,250 | O=C(NCc1ccc(N2CCOCC2)nc1)c1ccccc1SCc1ccsc1 |
161,117,935 | C=CCI.C=CCNc1nc(Cl)c2ccn(C)c2n1.C=CCNc1nc(N(C)OC)c2ccn(C)c2n1.CC(I)(I)CI.CNOC.Cn1ccc2c(Cl)nc(N[Si](C)(C)C(C)(C)C)nc21 |
159,712,922 | CCCCCCOC(=O)Cc1ccccc1.O=P |
141,421,469 | Oc1cccc([C@@H]2Oc3cccc(O)c3C[C@@H]2O)c1 |
164,923,608 | CC(C)(F)CN1CCc2cc(OCc3ccccc3)ccc2C1c1c(F)cc(N2CC3(CCCN(CC(=O)O)C3)C2)cc1F |
130,675,466 | CCN(C[C@H](C)O)C(C)=O |
167,075,017 | CC(C)(C)C[C@H](NC(O)c1cc2c(F)cc(F)cc2[nH]1)C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccc(Cl)cc12 |
34,757,278 | CNS(=O)(=O)c1cc(C(=O)N(C)Cc2ccco2)n(C)c1 |
134,265,832 | CCCc1ccnc2c1CCC1CNCCN21 |
72,912,288 | CNc1cc(C)nc(N2C[C@H](NS(=O)(=O)N(C)C)[C@@H](C(C)C)C2)n1 |
89,004,689 | [B]c1cccc2sc(N(C)S(=O)(=O)c3c(C)cc(OC)cc3C)nc12 |
46,337,653 | Cc1cc(C)cc(-n2ccnc(SCC(=O)c3cc(C)ccc3C)c2=O)c1 |
160,292,789 | CC(C)(C)[Si](C)(C)O/C(=C\Cc1ccc(OCCSCCCC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1)C(F)(F)F.O=C(CCc1ccc(OCCSCCCC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1)C(F)(F)F |
54,361,117 | CC(C)c1cccc(C(C)C)c1NC(=O)[C@H](Cc1ccc(O)cc1)N(C(=O)O)C(C)(C)C |
31,397,290 | O=C(c1ccc(Cl)c(S(=O)(=O)NCc2cccnc2)c1)N1CCN(C[C@@H]2CCCO2)CC1 |
90,647,138 | CNC(=O)c1ccc(-c2ccc3c(n2)C2(CCCC2)CN3C(=O)NCc2ccc(S(C)(=O)=O)cc2)c(C)c1 |
131,753,716 | CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCC)COC(=O)CCCCCCCCCCCCC |
126,033,160 | CCc1ccc(N(CC(=O)N/N=C(/C)c2cccc(Br)c2)S(=O)(=O)c2ccccc2)cc1 |
125,958,956 | CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccccc1OCC(=O)NN=Cc1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12 |
71,268,563 | COC(=O)c1ccc(N2CN3[C@@H](CC(C)(C)C)C4(C(=O)N(CO)c5ccncc54)[C@@H](c4cccc(Cl)c4F)[C@@H]3C2=O)c(OC)c1 |
158,809,969 | CC(=O)c1cc(/C=C/CC(C)(C)C#N)n(-c2ccc(C#N)cc2)c1C.Cc1c(C(=O)CN2C3CCC2[C@@H](O)C3)c(Cl)c(/C=C/CC(C)(C)C#N)n1-c1ccc(C#N)cc1 |
22,409,770 | CN(C)CCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2cc(Cl)ccc21 |
7,459,910 | Cc1ccc(S(=O)(=O)N2CCN([C@@H]3C[C@H]4CC[C@H]3C4)CC2)cc1 |
144,856,153 | C/C=C\C(=C/C)c1ccc(-c2nc(-c3ccc(C4=c5ccc6ccccc6c5=NC5=CC=CC=C4C5)cc3)c3ccccc3n2)cc1.CC.CC.CC.CC |
156,269,609 | c1ccc(-c2cccc(-c3ccc(N(c4ccc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)cc4)c4cccc(-c5cccc(-c6cccc7ccccc67)c5)c4)cc3)c2)cc1 |
92,908,160 | C[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)c1 |
58,424,349 | COc1cccc(-c2ccc3c(c2)C2(CC(C4CCCOC4)O3)N=C(N)N(C)O2)c1F |
145,353,260 | CCC.CCCCC(CC)c1ccc(N(c2ccccc2)c2ccc3c4c(ccc3c2)-c2c(c3ccc(N(c5ccccc5)c5ccc(C6CCCCC6)cc5)cc3c3ccccc23)C42c3ccccc3-c3ccccc32)cc1 |
89,562,614 | C[C@@H]1[C@@H](C)C(C)(C)[C@@H](C)C[C@H]1Nc1cnn(CC(=O)N[C@H](C)c2ccncc2)c(=O)c1Cl |
58,795,454 | C=C[C@H](C(=O)OC)[C@H](O)[C@@H](C)CO |
11,420,911 | CNC(=O)c1cc(Oc2cccc(-c3c[nH]c(C(=O)Nc4cc(C)ccc4OCCN(C)C)c3)c2)ccn1 |
73,848,385 | Cc1cc2nc(C=Cc3ccccc3Cl)n(-c3cccnc3Cl)c(=O)c2s1 |
21,492,022 | CC(C)CC(=O)Nc1ccc(Br)c(C(C)C)c1 |
166,754,704 | CSC1CC2C3C(C[C@@]1(N)I)C23 |
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