Datasets:

Derify
/

safe_pubchem_10m

smiles stringlengths 5 185	safe stringlengths 8 648
COc1ccc(NC(=O)C2CC[NH+](C(C)C(=O)Nc3ccc(C(=O)Nc4ccc(F)c(F)c4)cc3C)CC2)cc1NC(=O)C1CCCCC1	c1%13ccc%15cc16.c1%16ccc9cc1C.c1%17ccc(F)c(F)c1.C17CC[NH+]%14CC1.C18CCCCC1.C%14(C)C%10=O.C57=O.C%119=O.C%128=O.CO%13.N5%15.N%10%16.N%11%17.N%126
OCCN1CC[NH+](Cc2ccccc2OC2CC2)CC1	N15CC[NH+]6CC1.c17ccccc14.OCC5.C13CC1.C67.O34
CC1CN(C(=O)C2CC[NH+](Cc3cccc(C(N)=O)c3)CC2)CC(C)O1	CC1CN4CC(C)O1.C16CC[NH+]5CC1.c18cccc7c1.C46=O.C7(N)=O.C58
Cc1ccc(C(=O)Nc2ccc(F)cc2F)cc1NC(=O)C[NH+]1CCC(C(=O)NCCC(=O)Nc2ccc(F)c(NC(=O)c3cccc(F)c3)c2)CC1	Cc1ccc8cc1%17.c1%16ccc(F)cc1F.c15ccc(F)c6c1.[NH+]1%14CCC7CC1.c19cccc(F)c1.C%15CC%12=O.C%10(=O)C%14.C48=O.C%117=O.C%139=O.N4%16.N%10%17.N%11%15.N%125.N%136
CCC(C)Oc1cc(C)ccc1CNC(NCc1nnc(C)n1C)=[NH+]C	c13cc(C)ccc17.c16nnc(C)n1C.N4C(N5)=[NH+]C.CCC2C.O23.C47.C56
CCN1C(=O)C(Cc2nc(=O)c3ccccc3[nH]2)c2cc(C)ccc21	CCN1C(=O)C(C4)c2cc(C)ccc21.c14nc(=O)c2ccccc2[nH]1
CC(=O)C1CC=C(Sc2ccccc2)CC1	C13CC=C(S4)CC1.c14ccccc1.CC3=O
CN1CCC[NH+](CC(=O)c2ccc(Br)cc2)CC1	CN1CCC[NH+]3CC1.c14ccc(Br)cc1.C3C4=O
CCOC1CC(Nc2cc(S(N)(=O)=O)cc(C)c2C)C1	c15cc(S(N)(=O)=O)cc(C)c1C.C14CC6C1.CC3.O34.N56
CCCCn1c(SCC(=O)Nc2ccc(C(C)=O)cc2)nc2c1c(=O)n(C)c(=O)n2C	n17c8nc2c1c(=O)n(C)c(=O)n2C.c15ccc6cc1.CCCC7.C4C3=O.C6(C)=O.S48.N35
O=C(NS(=O)(=O)c1ccc(c2ccno2)s1)C1(c2ccc(Cl)cc2Cl)CC1	S4(=O)(=O)c1ccc6s1.c17ccc(Cl)cc1Cl.c16ccno1.C157CC1.O=C35.N34
C[NH+](Cc1cnc(C(C)(C)C)nc1)C1CCCCC1O	c15cnc4nc1.C13CCCCC1O.C4(C)(C)C.C[NH+]23.C25
CCCN1C(=O)CC([NH2+]CCC2CCCO2)C1=O	N15C(=O)CC4C1=O.C16CCCO1.CCC5.C3C6.[NH2+]34
Cc1ccc(S(=O)(=O)Nc2cc(Cl)cnc2C(=O)c2ccnc(NCCO)c2)cc1C(F)(F)F	Cc1ccc(S4(=O)=O)cc19.c16cc(Cl)cnc17.c18ccnc5c1.C9(F)(F)F.C78=O.C3CO.N46.N35
COc1cc(C=C2CCCN3C2=[NH+]OC32CCc3cc(F)ccc32)ccc1n1cnc(C)c1	C1=5CCCN2C1=[NH+]OC21CCc2cc(F)ccc21.c14cc(C=5)ccc16.n16cnc(C)c1.CO4
[NH3+]C1CCCN(C2CC2)C1c1cncs1	[NH3+]C1CCCN3C14.c14cncs1.C13CC1
CCCCCCCCCCCCCOOCC(COC(=O)CCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCC)C[N+](C)(C)C	C1(=O)CCCCCCCCCCCCC.C2(=O)CCCCCCCCCCCCC.CCCCCCCCCCCCC3.C4C(C5)(C6)C7.[N+]7(C)(C)C.O3O4.O15.O26
CN(C)c1cccc2c1-c1ccccc1C2=O	c13cccc2c1-c1ccccc1C2=O.CN3C
CCOc1cncc(c2cc(Cl)ccc2N)c1	c15cc(Cl)ccc1N.c14cncc5c1.CC3.O34
C=C1COC(=O)C12CCCC(CCCC)C2	C=C1COC(=O)C12CCCC3C2.C3CCC
COc1cc(C)c(C([NH3+])c2cccc(C)c2)cc1OC	c13cc(C)c5cc14.c16cccc(C)c1.C56[NH3+].CO3.O4C
CCC[NH2+]CCOCCc1cc(C)c(F)cc1F	c16cc(C)c(F)cc1F.CCC4.C5C2.C3C6.[NH2+]45.O23
Cn1c(SCc2ccc(Br)c([N+](=O)[O-])c2)n[nH]c1=O	c14ccc(Br)c([N+](=O)[O-])c1.Cn1c5n[nH]c1=O.S35.C34
CCn1ncc(Br)c1CNC(=O)Cn1cc(Br)cn1	n14ncc(Br)c16.n15cc(Br)cn1.C2(=O)C5.CC4.C36.N23
Cc1ccc(C)c(OCC(=O)NC(=S)Nc2cccc(Cl)c2C)c1	Cc1ccc(C)c5c1.c16cccc(Cl)c1C.N3C(=S)N6.C4C3=O.O45
COc1c2c(c(C)c3c1C(=O)OC3)OC1(C)CCC3C(C)(C)OC(=O)CCC3(C)C1C2	c14c2c(c(C)c3c1C(=O)OC3)OC1(C)CCC3C(C)(C)OC(=O)CCC3(C)C1C2.CO4
C[NH+]=C(NCCNC(=O)c1ccco1)NCC1CC(=O)N(CCc2ccccc2)C1	C19CC(=O)N8C1.C[NH+]=C(N4)N6.c1%10ccccc1.c17ccco1.C4C5.C37=O.C8C%10.N35.C69
CC(C)c1ccccc1NC(C)C(C)O	c14ccccc13.C2(C)C(C)O.CC4C.N23
CC(=O)Oc1c2c(C)cccc2cc2ccc3ccccc3c12	c15c2c(C)cccc2cc2ccc3ccccc3c12.CC4=O.O45
CCc1c(Br)cnc(C)c1[N+](=O)[O-]	c12c(Br)cnc(C)c1[N+](=O)[O-].CC2
CCCCOc1ccc(C(=O)CC)c(O)c1	c13ccc4c(O)c1.CCCC2.C4(=O)CC.O23
O=C(COC(=O)CSCc1cccs1)NCC(=O)Nc1ccc(F)c(F)c1	c19ccc(F)c(F)c1.c1%10cccs1.O=C3C5.C2(=O)C7.C6C4=O.O25.S78.C8%10.N36.N49
CCc1nc(C2([NH3+])CCC[NH+](C)CC2)no1	C14([NH3+])CCC[NH+](C)CC1.c13nc4no1.CC3
COc1cc(NC(=O)CS(=O)(=O)c2ccc(C(F)(F)F)cc2Cl)c(OC)cc1Cl	C3(=O)CS(=O)(=O)c1ccc7cc1Cl.c14cc6c5cc1Cl.C7(F)(F)F.CO4.N36.O5C
OC(c1cc(Br)ccc1F)C1CCc2ccccc2N1	C13CCc2ccccc2N1.c14cc(Br)ccc1F.OC34
COc1cnc(OC)c(CNc2cccc(Oc3cc(=O)[nH]c4ccccc34)c2)c1	c18cc(=O)[nH]c2ccccc12.c16cnc5c%11c1.c1%10cccc7c1.CO6.O5C.C9%11.N9%10.O78
Cc1nn(c2nccnc2Cl)c(C)c1Br	Cc1nn3c(C)c1Br.c13nccnc1Cl
CCCCc1ccc(S(=O)(=O)Nc2ccc(I)cc2)cc1	c15ccc(S3(=O)=O)cc1.c14ccc(I)cc1.CCCC5.N34
CC[NH2+]C(Cc1[nH]cc[nH+]1)c1cc(I)ccc1Br	c15cc(I)ccc1Br.c14[nH]cc[nH+]1.C35C4.CC2.[NH2+]23
Cc1c(Cc2ccccc2)cc([Si](Cl)(c2cc(Cc3ccccc3)c(C)c(C)c2Cc2ccccc2)c2cc(Cc3ccccc3)c(C)c(C)c2Cc2ccccc2)c(Cc2ccccc2)c1C	Cc1c4cc([Si](Cl)(c2cc9c(C)c(C)c2%11)c2cc%13c(C)c(C)c2%15)c6c1C.c18ccccc1.c1%10ccccc1.c1%12ccccc1.c1%14ccccc1.c15ccccc1.c17ccccc1.C48.C9%10.C%11%12.C%13%14.C%155.C67
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC	C3(=O)CCCCCCCCCCCCCCCCCCCCCCC.C2(=O)CCCCCCCCCCCCCCCCCCC.C=8CCCCCCCC1=O.CCCCCC=7.C4C6C5.C=7CC=8.O14.O25.O36
CCN1CCC([NH3+])C1c1c(C)nn(C)c1OC	c14c(C)nn(C)c12.N13CCC([NH3+])C14.CC3.O2C
CCC1(C(=O)Nc2c(C)cc(C)cc2C)CCC[NH2+]1	c14c(C)cc(C)cc1C.C156CCC[NH2+]1.C35=O.CC6.N34
CC(C(=O)[O-])[NH+]1CCN(CCCCCc2ccc3c(n2)NCCC3)CC1	c16ccc2c(n1)NCCC2.[NH+]14CCN5CC1.C5CCCC6.CC4C(=O)[O-]
O=C(Nc1ccccc1C(=O)Nc1ccc(CI)cn1)c1ccc(C2=[NH+]CCCN2)cc1	c17ccc(C2=[NH+]CCCN2)cc1.c16ccccc18.c15ccc9cn1.O=C37.C48=O.N36.N45.C9I
Cc1nc(c2ccccc2)n2c1c(=O)[nH]c1ccc(F)cc12	Cc1nc3n2c1c(=O)[nH]c1ccc(F)cc12.c13ccccc1
COCC1CCN(C(=O)c2csc3[nH+]c(c4ccc(Cl)cc4)cn23)CC1	c17csc2[nH+]c9cn12.C18CCN5CC1.c19ccc(Cl)cc1.C57=O.CO6.C68
CN1CCN(CC([NH3+])C2CCSC2)CC1	CN1CCN3CC1.C14CCSC1.C3C4[NH3+]
Cc1cc(NC(=O)N2CCC(CSc3ccccc3)C2)no1	Cc1cc7no1.N15CCC8C1.c19ccccc1.C45=O.N47.C68.S69
Cc1ccccc1C#Cc1ccccc1C(=O)C#C[Si](C)(C)C	Cc1ccccc1C#Cc1ccccc12.C2(=O)C#C[Si](C)(C)C
CC(Nc1c(F)cccc1[N+](=O)[O-])c1cccc(F)c1F	c13c(F)cccc1[N+](=O)[O-].c14cccc(F)c1F.CC24.N23
Cc1c(Cl)cccc1NC(=O)Nc1ccc(C(=O)NC2CCCCC2)cc1	Cc1c6cccc1Cl.c17ccc9cc1.C18CCCCC1.C34=O.C59=O.N36.N47.N58
NS(=O)(=O)c1cc(S(=O)(=O)c2ccc(NC=O)cc2)ccc1NC=O	NS(=O)(=O)c1cc(S(=O)(=O)c2ccc3cc2)ccc14.N3C=O.N4C=O
CCCS(=O)(=O)NCc1cccc(CC(=O)OC)c1	c15cccc6c1.CCCS4(=O)=O.C6C2=O.N34.C35.O2C
COC1OCC(COc2ccccc2)O1	C14OCC6O1.c15ccccc1.CO4.C36.O35
Cc1nc(CNc2ncccc2S(N)(=O)=O)c(C)s1	c14ncccc1S(N)(=O)=O.Cc1nc5c(C)s1.C35.N34
COc1ccc(C=CC(=O)NNC(=S)Nc2ccc(F)cc2)cc1OC	c13ccc(C=6)cc14.C=6C(=O)NNC(=S)N5.c15ccc(F)cc1.CO3.O4C
CC(C)(C)OC(=O)NCCC(=O)Nc1ccccc1NC(=O)C=CC1CCCC1	c18ccccc19.C=%10C1CCCC1.C7CC4=O.CC6(C)C.C5(=O)C=%10.C23=O.O26.N37.N48.N59
CCCC(C[NH3+])NC(=O)C(O)c1ccccc1	CCCC3C[NH3+].c14ccccc1.C2(=O)C4O.N23
CC1(c2ccccc2)CC(c2ccccc2)=NO1	CC13CC(c2ccccc2)=NO1.c13ccccc1
C=CC(=O)NC1C=C(C(C)O)C=CC1Nc1cc(N(C)C(=O)Nc2c(Cl)c(OC)cc(OC)c2Cl)ncn1	C1%12C=C(C(C)O)C=CC14.c1%11c(Cl)c7cc8c1Cl.c19cc%10ncn1.C=CC3=O.N5%10C.C56=O.N3%12.N94.N6%11.O7C.O8C
CC([NH3+])C(CO)N(C)Cc1ccccc1	CC([NH3+])C2CO.c14ccccc1.N23C.C34
CC(=CCCS(=O)(=O)[O-])C(=O)OCCCS(=O)(=O)[O-]	C=3CCS(=O)(=O)[O-].C2CCS(=O)(=O)[O-].CC=3C1=O.O12
CCOC(=O)N1CCC(NC(NCCc2ccco2)=[NH+]CCCn2nc(C)cc2C)CC1	N7C(N6)=[NH+]CCC8.N14CCC7CC1.n18nc(C)cc1C.c19ccco1.C34=O.C6C9.CC5.O35
CC(CS(C)=O)NC(=O)c1cc(Cl)c(Br)c(S(=O)(=O)Cl)c1	c14cc(Cl)c(Br)c(S(=O)(=O)Cl)c1.CC3CS(C)=O.C24=O.N23
O=Cc1ccc(OCC(=O)N2CCN(C(=O)c3cccs3)CC2)cc1	O=Cc1ccc7cc1.N14CCN5CC1.c18cccs1.C6C4=O.C58=O.O67
CCC(CO)NC(=O)C1CC2c3cccc4[nH]c(C)c(c34)CC2[NH+](C)C1	C17CC2c3cccc4[nH]c(C)c(c34)CC2[NH+](C)C1.CCC6CO.C57=O.N56
CCOc1ccccc1NC(=O)Cc1nn[n-]n1	c14ccccc15.c16nn[n-]n1.C2(=O)C6.CC3.O34.N25
Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCC(CC#N)O3)cc1	c15ccc2c(c1)CCC6O2.Cc1ccc(S4(=O)=O)cc1.C6C#N.N45
C[NH+]1CCCC1CNC(=O)NCC1(C)CCC[NH2+]C1	C17(C)CCC[NH2+]C1.C[NH+]1CCCC16.C23=O.C46.N24.N35.C57
CNc1ncc(Br)cc1C(=O)NCCc1nncn1C	c14ncc(Br)cc15.c16nncn1C.C25=O.C3C6.CN4.N23
CC1(CO)CCCC1NC(=O)C1CC1c1ccc(F)cc1	CC15CCCC13.c16ccc(F)cc1.C14CC16.C24=O.C5O.N23
CC(C)=CCc1ccc(OC(=O)OC(C)(C)C)cc1O	c17ccc5cc1O.C4(C)(C)C.CC=6C.C=6C7.C23=O.O25.O34
Cc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CC(=O)Nc2cc(C)on2)cc1	C17C2=C(CC(C)(C)CC2=O)Nc2ccccc2N15.Cc1ccc7cc1.c16cc(C)on1.C5C4=O.N46
Cc1cc(C)c(S(=O)(=O)NC(C)(C)C)c(C)c1C(=O)[O-]	Cc1cc(C)c(S3(=O)=O)c(C)c14.C2(C)(C)C.C4(=O)[O-].N23
Cc1ccc(CCC(=O)N2CCCC(NC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)C2)cc1	c18ccc(S6(=O)=O)cc1.Cc1ccc9cc1.N14CCCC7C1.C9CC4=O.C58=O.N6(C)C.N57
C[NH+]1CCN(C(=O)c2cccc(c3cnc(N)c(OCCc4c(Cl)ccc(F)c4Cl)n3)n2)CC1	c19c(Cl)ccc(F)c1Cl.c1%10cnc(N)c7n1.C[NH+]1CCN5CC1.c18cccc%10n1.C58=O.C6C9.O67
CC(=NNC1=[NH+]C2C(C(=O)N(C)C(=O)N2C)N1Cc1ccccc1Cl)c1cccc([N+](=O)[O-])c1	CC(=NNC1=[NH+]C2C(C(=O)N(C)C(=O)N2C)N13)c1cccc([N+](=O)[O-])c1.c14ccccc1Cl.C34
FC1CC=CC=C1C1=NCc2cnc(Nc3ccc(Cl)cc3)nc2-c2ccc(Cl)cc21	FC1CC=CC=C1C1=NCc2cnc4nc2-c2ccc(Cl)cc21.c15ccc(Cl)cc1.N45
COc1ccc(OC)c(C=C(C#N)C(=O)N(C)C)c1	c13ccc4c(C=5)c1.C=5(C#N)C2=O.N2(C)C.CO3.O4C
COc1cccc(NC(=O)NC2CCN(C(=O)c3cccnc3)CC2)c1	c17cccc8c1.C19CCN6CC1.c1%10cccnc1.C45=O.C6%10=O.CO7.N48.N59
c1ccc(OC2CC[NH+]3CCCCC3C2)cc1	C14CC[NH+]2CCCCC2C1.c1ccc5cc1.O45
Cc1ccc(NC(=S)c2ccc(C)cc2)cc1	N3C(=S)c1ccc(C)cc1.Cc1ccc3cc1
O=C(Cc1ccccc1[N+](=O)[O-])NNC(=O)c1ccc(COc2ccccc2)o1	c17ccccc1[N+](=O)[O-].O=C(C7)NNC5=O.c15ccc6o1.c14ccccc1.C36.O34
C=CCn1c(=S)[nH]c2cc(C(=O)NCCCOCCc3ccccc3)ccc2c1=O	n19c(=S)[nH]c2cc8ccc2c1=O.c1%10ccccc1.C7CC5.C=CC9.C48=O.C6C%10.N47.O56
CC(C)CCCOc1nccc(C[NH3+])c1Cl	c13nccc4c1Cl.CC(C)CCC2.O23.C4[NH3+]
CCOC(=O)Oc1ccc(C(=O)N(C(C)=O)c2ccc(N)cc2)cc1	c18ccc%10cc1.c19ccc(N)cc1.C34=O.C5%10=O.N569.C6(C)=O.CC7.O37.O48
[NH3+]CCC(=O)NCCCN1CCc2ccccc21	N15CCc2ccccc21.[NH3+]CCC3=O.C4CC5.N34
COc1ccc(N2CC[NH+](CCNC(=O)CCc3nnc4n(CCc5ccccc5)c(=O)c5ccccc5n34)CC2)cc1	c1%12nnc2n%11c(=O)c3ccccc3n12.c17ccc%10cc1.N1%10CC[NH+]8CC1.c1%13ccccc1.C6(=O)CC%12.C8C9.C%11C%13.CO7.N69
Cc1ccccc1COc1nn(Cc2ccc(Cl)c(Cl)c2)c(N)c1C#N	c14nn5c(N)c1C#N.c17ccc(Cl)c(Cl)c1.Cc1ccccc16.C36.O34.C57
CCC(C)N=CCCCC=Nc1ccc(C(C)(C)CC)cc1	CCC(C)N=CCCCC=Nc1ccc2cc1.C2(C)(C)CC
N#Cc1ccc(OCC(=O)NN=C2CCCCC2c2ccccc2)cc1	C3C(=O)NN=C1CCCCC15.N#Cc1ccc4cc1.c15ccccc1.O34
CCCC(C)COC1CC(O)C1(CC)CC	C13CC(O)C145.CCCC(C)C2.O23.C4C.C5C
O=C([O-])CC1CCCN1C(=O)Nc1ccccc1	C15CCCN12.c14ccccc1.O=C([O-])C5.C23=O.N34
COCC(O)CNC(=O)C(C)(C)Oc1ccc(F)cc1	c15ccc(F)cc1.C2(=O)C4(C)C.C3C(O)C6.CO3.N26.O45
CCC(=O)c1sc(Nc2cccc(C(=O)OC)c2)nc1N	c16sc4nc1N.c15cccc7c1.CCC6=O.C37=O.N45.O3C
CC[NH+](CC)C(CNC(=O)c1cccc(C(N)=O)c1)c1ccccc1Cl	c17cccc8c1.c19ccccc1Cl.C59C6.[NH+]345.C27=O.C8(N)=O.CC3.C4C.N26
Cc1ccc(S(=O)(=O)NC(C)C(=O)OCc2cccc(C(F)(F)F)c2)cc1	Cc1ccc(S6(=O)=O)cc1.c17cccc8c1.C5(C)C3=O.C8(F)(F)F.N56.O34.C47
Cc1ncccc1C[NH2+]CCC1CCCO1	Cc1ncccc15.C14CCCO1.C3C4.C25.[NH2+]23
CCCCCc1ccc(C(=O)Nc2ccc(C3=C[NH+](C)C(C(=O)NC(C(=O)[O-])C(C)C)S3)cc2)cc1	c17ccc(C2=C[NH+](C)C8S2)cc1.c1%10ccc9cc1.C6(C(=O)[O-])C(C)C.CCCCC%10.C49=O.C58=O.N47.N56

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PubChem 10M - SAFE Dataset

This dataset is derived from the original PubChem 10M. SAFE (sequential attachment-based fragment embedding) representations were generated using safe-mol (0.1.13).

Dataset Overview:

Source: PubChem 10M
SAFE representation: safe-mol (0.1.13)
Total Entries: 10M SMILES

Downloads last month: 88

Size of downloaded dataset files:

393 MB

Size of the auto-converted Parquet files:

393 MB

Number of rows:

10,239,567