smiles stringlengths 13 37 | canonsmiles stringlengths 12 39 | isSmilesEqual bool 2
classes | generic_scaffold stringlengths 12 31 | scaffold stringlengths 0 37 | rdkit_WT float64 146 259 | rdkit_MR float64 29.7 65.2 | rdkit_LogP float64 -3.99 5.42 | rdkit_HA float64 0 7 | rdkit_HD float64 0 5 | rdkit_NumAtoms float64 10 35 | rdkit_TPSA float64 0 158 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1NCC1OC1=C(Cl)C(C)=CS1 | Cc1csc(OC2CNC2C)c1Cl | false | CC1CCC1CC1CCC(C)C1C | c1csc(OC2CNC2)c1 | 217.721 | 55.9467 | 2.44902 | 3 | 1 | 25 | 21.26 |
NC(=S)N1OCC(=C)C(=O)C11CC1 | C=C1CON(C(N)=S)C2(CC2)C1=O | false | CC(C)C1CCC(C)C(C)C12CC2 | C=C1CONC2(CC2)C1=O | 198.247 | 50.6884 | 0.1351 | 3 | 1 | 23 | 55.56 |
CC1CC11OCS(=O)(=O)NCC1=O | CC1CC12OCS(=O)(=O)NCC2=O | false | CC1CCC(C)(C)CCC12CC2C | O=C1CNS(=O)(=O)COC12CC2 | 205.235 | 44.3935 | -0.7588 | 4 | 1 | 24 | 72.47 |
NC1=CN2C(COCCC2=N)=C1Cl | N=C1CCOCc2c(Cl)c(N)cn21 | false | CC1CC2C(C)CCCCC2C1C | N=C1CCOCc2cccn21 | 199.641 | 51.2521 | 1.46937 | 4 | 2 | 23 | 64.03 |
CNCC#CC(=C)C1=C(O)SN=C1 | C=C(C#CCNC)c1cnsc1O | false | CCCCCC(C)C1CCCC1C | c1cnsc1 | 194.259 | 54.5155 | 1.0847 | 4 | 2 | 23 | 45.15 |
CNC1=C(N2CC2)C(=O)SN1C=O | CNc1c(N2CC2)c(=O)sn1C=O | false | CCC1CC(C)C(C2CC2)C1CC | O=c1s[nH]cc1N1CC1 | 199.235 | 52.4872 | -0.1902 | 6 | 1 | 22 | 54.11 |
CNN(C=N)C=CC1=C(C)SC=N1 | CNN(C=N)C=Cc1ncsc1C | false | CCC(CC)CCC1CCCC1C | c1cscn1 | 196.279 | 55.5674 | 1.46569 | 4 | 2 | 25 | 52.01 |
O=CC1CN2N=CC3=C(C=NS3)C12 | O=CC1CN2N=Cc3sncc3C12 | false | CCC1CC2CCC3CCCC3C12 | C1=NN2CCC2c2cnsc21 | 193.231 | 48.709 | 0.6624 | 5 | 0 | 20 | 45.56 |
NN1C2CC2(O)CON=CS1(=O)=O | NN1C2CC2(O)CON=CS1(=O)=O | true | CC1C2CC2(C)CCCCC1(C)C | O=S1(=O)C=NOCC2CC2N1 | 207.211 | 42.745 | -2.0312 | 6 | 2 | 22 | 105.22 |
CC=CC1CC(N1)C1=CC(O)=CS1 | CC=CC1CC(c2cc(O)cs2)N1 | false | CCCC1CC(C2CCC(C)C2)C1 | c1csc(C2CCN2)c1 | 195.287 | 55.0795 | 2.4328 | 3 | 2 | 26 | 32.26 |
CC(C)C1C2CCC3=NSC=C3C12 | CC(C)C1C2CCc3nscc3C21 | false | CC(C)C1C2CCC3CCCC3C21 | c1snc2c1C1CC1CC2 | 193.315 | 54.994 | 3.0749 | 2 | 0 | 28 | 12.89 |
CC1C(=O)OC1(C)CS(=O)(=O)C=O | CC1C(=O)OC1(C)CS(=O)(=O)C=O | true | CCC(C)(C)CC1(C)CC(C)C1C | O=C1CCO1 | 206.219 | 44.1983 | -0.457 | 5 | 0 | 23 | 77.51 |
CCN1C(=N)CONS(=O)(=O)C1=C | C=C1N(CC)C(=N)CONS1(=O)=O | false | CCC1C(C)CCCC(C)(C)C1C | C=C1NC(=N)CONS1(=O)=O | 205.239 | 47.2542 | -0.37863 | 4 | 2 | 24 | 82.49 |
CC1=CC(C(N)=O)=C2SN=CC2=C1 | Cc1cc(C(N)=O)c2sncc2c1 | false | CC1CC2CCCC2C(C(C)C)C1 | c1ccc2sncc2c1 | 192.243 | 52.8749 | 1.70362 | 3 | 1 | 21 | 55.98 |
CC1(C)NN2C(O)=CC(Cl)=C2C1=C | C=C1c2c(Cl)cc(O)n2NC1(C)C | false | CC1CC(C)C2C1CC(C)(C)C2C | C=C1CNn2cccc21 | 198.653 | 53.5805 | 2.196 | 3 | 2 | 24 | 37.19 |
C=NN=CC12CC(C(=C)C1)S2(=O)=O | C=NN=CC12CC(=C)C(C1)S2(=O)=O | false | CCCCC12CC(C)C(C1)C2(C)C | C=C1CC2CC1S2(=O)=O | 198.247 | 51.8538 | 0.5586 | 4 | 0 | 23 | 58.86 |
CC(=O)C(=C)NC(=O)CS(C)(=O)=O | C=C(NC(=O)CS(C)(=O)=O)C(C)=O | false | CC(CC(C)C(C)C)CC(C)(C)C | 205.235 | 47.6745 | -0.7501 | 4 | 1 | 24 | 80.31 | |
CC1NCCNC1CS(=O)(=O)NN | CC1NCCNC1CS(=O)(=O)NN | true | CCC(C)(C)CC1CCCCC1C | C1CNCCN1 | 208.287 | 50.3653 | -2.2706 | 5 | 4 | 29 | 96.25 |
CCNN=CC(O)C(=C)NC(N)=S | C=C(NC(N)=S)C(O)C=NNCC | false | CCCCCC(C)C(C)CC(C)C | 202.283 | 57.2366 | -0.7105 | 4 | 4 | 27 | 82.67 | |
CC1=CC2=C(CCC2)C(C=C)=C1Cl | C=Cc1c(Cl)c(C)cc2c1CCC2 | false | CCC1C(C)C(C)CC2CCCC21 | c1ccc2c(c1)CCC2 | 192.689 | 58.305 | 3.78012 | 0 | 0 | 26 | 0 |
C=CCC1OCOCC2=NSC=C12 | C=CCC1OCOCc2nscc21 | false | CCCC1CCCCC2CCCC12 | c1snc2c1COCOC2 | 197.259 | 50.41 | 2.2646 | 4 | 0 | 24 | 31.35 |
CC1=CC(=C)NC(=O)C2=C1C=NS2 | C=C1C=C(C)c2cnsc2C(=O)N1 | false | CC1CC(C)C2CCCC2C(C)C1 | C=C1C=Cc2cnsc2C(=O)N1 | 192.243 | 52.3712 | 1.8035 | 3 | 1 | 21 | 41.99 |
CC12NC(=S)NNCC1C2CC#C | C#CCC1C2CNNC(=S)NC12C | false | CCCC1C2CCCC(C)CC12C | S=C1NNCC2CC2N1 | 195.291 | 55.7071 | -0.0033 | 2 | 3 | 26 | 36.09 |
CC1=C(SC=N1)N(N=C)C(=N)C#C | C#CC(=N)N(N=C)c1scnc1C | false | CCC(C)C(CC)C1CCCC1C | c1cscn1 | 192.247 | 55.4387 | 1.48399 | 4 | 1 | 21 | 52.34 |
CC#CCCNCC#CS(N)(=O)=O | CC#CCCNCC#CS(N)(=O)=O | true | CCCCCCCCCC(C)(C)C | 200.263 | 51.8199 | -0.7612 | 3 | 2 | 25 | 72.19 | |
CC12CCCC1S(=O)(=O)NC2C=C | C=CC1NS(=O)(=O)C2CCCC12C | false | CCC1CC(C)(C)C2CCCC12C | O=S1(=O)NCC2CCCC21 | 201.291 | 51.7865 | 1.0328 | 2 | 1 | 28 | 46.17 |
CCNCC1=CN(N)C2=CSC=C12 | CCNCc1cn(N)c2cscc12 | false | CCCCC1CC(C)C2CCCC12 | c1cc2cscc2[nH]1 | 195.291 | 57.3461 | 1.5261 | 4 | 2 | 26 | 42.98 |
CNN1C(C)(CCNS1(=O)=O)C=C | C=CC1(C)CCNS(=O)(=O)N1NC | false | CCC1C(C)(C)CCCC1(C)CC | O=S1(=O)NCCCN1 | 205.283 | 51.0402 | -0.3944 | 3 | 2 | 28 | 61.44 |
CCC1(OCS(C)(=O)=O)C=NN=C1 | CCC1(OCS(C)(=O)=O)C=NN=C1 | true | CCC1(CCC(C)(C)C)CCCC1 | C1=NN=CC1 | 204.251 | 50.8018 | 0.2241 | 5 | 0 | 25 | 68.09 |
CC(C)OS(=O)(=O)C1C(N)C1(C)N | CC(C)OS(=O)(=O)C1C(N)C1(C)N | true | CC(C)CC(C)(C)C1C(C)C1(C)C | C1CC1 | 208.283 | 49.4966 | -0.8319 | 5 | 2 | 29 | 95.41 |
CC(C)C1=C(Cl)C(Cl)=C2C=CON12 | CC(C)c1c(Cl)c(Cl)c2ccon12 | false | CC(C)C1C(C)C(C)C2CCCC21 | c1cc2ccon2c1 | 218.083 | 53.772 | 3.9625 | 2 | 0 | 22 | 17.55 |
C=NNC1C=C(C#N)C2=NSN=C12 | C=NNC1C=C(C#N)c2nsnc21 | false | CCCC1CC(CC)C2CCCC12 | C1=Cc2nsnc2C1 | 191.219 | 48.9247 | 0.70498 | 6 | 1 | 18 | 73.96 |
CS(=O)(=O)C1=CNC(N)=C(C1)C=O | CS(=O)(=O)C1=CNC(N)=C(C=O)C1 | false | CCC1CC(C(C)(C)C)CCC1C | C1=CNC=CC1 | 202.235 | 47.9569 | -0.7651 | 5 | 2 | 23 | 89.26 |
C=C1CS(=O)(=O)C=CNN=C1C#C | C#CC1=NNC=CS(=O)(=O)CC1=C | false | CCC1CCCCC(C)(C)CC1C | C=C1C=NNC=CS(=O)(=O)C1 | 196.231 | 51.4705 | 0.021 | 4 | 1 | 21 | 58.53 |
CN1CC2C1CNC2C1=NSC=C1 | CN1CC2C(c3ccsn3)NCC21 | false | CC1CC2C1CCC2C1CCCC1 | c1cc(C2NCC3NCC32)ns1 | 195.291 | 52.7657 | 0.7176 | 4 | 1 | 26 | 28.16 |
CC(CN)CNN=CC1=NSC=C1 | CC(CN)CNN=Cc1ccsn1 | false | CCC(C)CCCCC1CCCC1 | c1cnsc1 | 198.295 | 55.9291 | 0.6614 | 5 | 2 | 27 | 63.3 |
C1C=CC2=NC=C(O2)C2=NC1=NS2 | C1=Cc2ncc(o2)-c2nc(ns2)C1 | false | C1CC2CCC(C2)C2CCC(C1)C2 | C1=Cc2ncc(o2)-c2nc(ns2)C1 | 191.215 | 48.144 | 1.7624 | 5 | 0 | 18 | 51.81 |
CCCN1NC(=O)C2C1CS2(=O)=O | CCCN1NC(=O)C2C1CS2(=O)=O | true | CCCC1CC(C)C2C1CC2(C)C | O=C1NNC2CS(=O)(=O)C12 | 204.251 | 46.5025 | -1.0912 | 4 | 1 | 25 | 66.48 |
OC(=O)CCC1=CN=C2C=CSN12 | O=C(O)CCc1cnc2ccsn12 | false | CC(C)CCC1CCC2CCCC21 | c1cn2sccc2n1 | 196.231 | 49.0258 | 1.413 | 4 | 1 | 21 | 54.6 |
CC1=NSN=C1C1CON=CC=C1 | Cc1nsnc1C1C=CC=NOC1 | false | CC1CCCC1C1CCCCCC1 | C1=CC(c2cnsn2)CON=C1 | 195.247 | 50.971 | 1.50232 | 5 | 0 | 22 | 47.37 |
CC=C(N(O)C(=S)NO)C(=O)C#C | C#CC(=O)C(=CC)N(O)C(=S)NO | false | CCC(C)C(C)C(CC)C(C)CC | 200.219 | 48.7427 | 0.0474 | 4 | 3 | 21 | 72.8 | |
COC1CCC2=C1SC(CO)=C2C | COC1CCc2c1sc(CO)c2C | false | CCC1CC2C(CC)CCC2C1C | c1cc2c(s1)CCC2 | 198.287 | 53.0498 | 2.18252 | 3 | 1 | 27 | 29.46 |
CC1=CC=C(CS(=O)(=O)CO)N1O | Cc1ccc(CS(=O)(=O)CO)n1O | false | CCC(C)(C)CC1CCC(C)C1C | c1cc[nH]c1 | 205.235 | 46.0631 | -0.10158 | 5 | 2 | 24 | 79.53 |
CC1NC(C=C)C2=C1SC=C2CO | C=CC1NC(C)c2scc(CO)c21 | false | CCC1CCC2C(C)CC(CC)C12 | c1cc2c(s1)CNC2 | 195.287 | 54.7305 | 2.1317 | 3 | 2 | 26 | 32.26 |
C=CS(=O)(=O)C1OC=CCOC=C1 | C=CS(=O)(=O)C1C=COCC=CO1 | false | CCC(C)(C)C1CCCCCCC1 | C1=COCC=COC1 | 202.231 | 48.2218 | 0.945 | 4 | 0 | 23 | 52.6 |
CCOC1=C(C=O)C=C(S1)C(C)=C | C=C(C)c1cc(C=O)c(OCC)s1 | false | CCCC1CC(C(C)C)CC1CC | c1ccsc1 | 196.271 | 55.5835 | 2.9924 | 3 | 0 | 25 | 26.3 |
OC12CC1CC1N(C=N)C2S1(=O)=O | N=CN1C2CC3CC3(O)C1S2(=O)=O | false | CCC1C2CC3CC3(C)C1C2(C)C | O=S1(=O)C2CC3CC3C1N2 | 202.235 | 44.7923 | -0.86923 | 4 | 2 | 23 | 81.46 |
ClC1=C2COCOC2=CN=CC1=O | O=c1cncc2c(c1Cl)COCO2 | false | CC1CCCC2CCCCC2C1C | O=c1cncc2c(c1)COCO2 | 199.593 | 45.801 | 0.9617 | 4 | 0 | 19 | 48.42 |
CC(CN(O)C=O)N1SC=CC1=N | CC(CN(O)C=O)n1sccc1=N | false | CCC(C)CC(C)C1CCCC1C | N=c1ccs[nH]1 | 201.251 | 47.4312 | 0.43767 | 5 | 2 | 24 | 69.32 |
CC(=C)N1C(=O)NC(C)=C(Cl)C1=N | C=C(C)n1c(=O)[nH]c(C)c(Cl)c1=N | false | CC(C)C1C(C)CC(C)C(C)C1C | N=c1cc[nH]c(=O)[nH]1 | 199.641 | 51.6584 | 1.10829 | 3 | 2 | 23 | 61.64 |
OC1C(O)C2C1CCCOS2(=O)=O | O=S1(=O)OCCCC2C(O)C(O)C21 | false | CC1C(C)C2C1CCCCC2(C)C | O=S1(=O)OCCCC2CCC21 | 208.235 | 43.3974 | -1.1532 | 5 | 2 | 25 | 83.83 |
O=COC1=CC2=C(SN=N2)C1C#C | C#CC1C(OC=O)=Cc2nnsc21 | false | CCCC1CC2CCCC2C1CC | C1=Cc2nnsc2C1 | 192.199 | 46.609 | 0.7824 | 5 | 0 | 17 | 52.08 |
CC1(C)C(=C)C(=O)CCCS1(=O)=O | C=C1C(=O)CCCS(=O)(=O)C1(C)C | false | CC1CCCC(C)(C)C(C)(C)C1C | C=C1CS(=O)(=O)CCCC1=O | 202.275 | 51.2468 | 1.0989 | 3 | 0 | 27 | 51.21 |
O=S1(=O)C=CC2CC3OC1CCC23 | O=S1(=O)C=CC2CC3OC1CCC23 | true | CC1(C)CCC2CC3CC1CCC23 | O=S1(=O)C=CC2CC3OC1CCC23 | 200.259 | 47.5518 | 1.0697 | 3 | 0 | 25 | 43.37 |
CCCCC=C1CCC2=C1SN=C2 | CCCCC=C1CCc2cnsc21 | false | CCCCCC1CCC2CCCC12 | C=C1CCc2cnsc21 | 193.315 | 57.937 | 3.6629 | 2 | 0 | 28 | 12.89 |
CC1=C(SC(CO)=C1C(O)=O)C#C | C#Cc1sc(CO)c(C(=O)O)c1C | false | CCC1CC(CC)C(C(C)C)C1C | c1ccsc1 | 196.227 | 49.8731 | 1.22832 | 3 | 2 | 21 | 57.53 |
CC1=C(CC(=C)O1)C#CS(N)(=O)=O | C=C1CC(C#CS(N)(=O)=O)=C(C)O1 | false | CC1CC(C)C(CCC(C)(C)C)C1 | C=C1CC=CO1 | 199.231 | 48.4252 | 0.4438 | 3 | 1 | 22 | 69.39 |
CC(C#C)C#CCCS(=O)(=O)NO | C#CC(C)C#CCCS(=O)(=O)NO | false | CCC(C)CCCCC(C)(C)CC | 201.247 | 49.099 | -0.0422 | 3 | 2 | 24 | 66.4 | |
S=C1NOCC2NC2CN1C1CC1 | S=C1NOCC2NC2CN1C1CC1 | true | CC1CCCC2CC2CC1C1CC1 | S=C1NOCC2NC2CN1C1CC1 | 199.279 | 52.1254 | -0.3891 | 3 | 2 | 26 | 46.44 |
NC1=NC(O)=C2N1SC(C=C)=C2Cl | C=Cc1sn2c(N)nc(O)c2c1Cl | false | CCC1CC2C(C)CC(C)C2C1C | c1cc2cncn2s1 | 215.665 | 54.2472 | 1.98 | 5 | 2 | 19 | 63.55 |
CC=CC(N)CC(=C)C1=CSN=N1 | C=C(CC(N)C=CC)c1csnn1 | false | CCCC(C)CC(C)C1CCCC1 | c1csnn1 | 195.291 | 56.3494 | 1.8448 | 4 | 1 | 26 | 51.8 |
CC(CC1=NN=NS1)C(=NO)C#C | C#CC(=NO)C(C)Cc1nnns1 | false | CCC(CC)C(C)CC1CCCC1 | c1nnns1 | 196.235 | 48.6265 | 0.5751 | 6 | 1 | 21 | 71.26 |
CCOC(C)(C)C1=CSN=C1NC | CCOC(C)(C)c1csnc1NC | false | CCCC(C)(C)C1CCCC1CC | c1cnsc1 | 200.307 | 56.3127 | 2.4564 | 4 | 1 | 29 | 34.15 |
COC1C2CC3C2N(O)S(=O)(=O)C13 | COC1C2CC3C2N(O)S(=O)(=O)C31 | false | CCC1C2CC3C2C(C)C(C)(C)C13 | O=S1(=O)NC2C3CC2C1C3 | 205.235 | 42.5153 | -0.5771 | 4 | 1 | 24 | 66.84 |
OCC1(CN=C2SC=CN2O)CO1 | OCC1(CN=c2sccn2O)CO1 | false | CCC1(CCC2CCCC2C)CC1 | c1csc(=NCC2CO2)[nH]1 | 202.235 | 45.6923 | -0.5511 | 6 | 2 | 23 | 70.28 |
COC1=NN=CC2=CC(Cl)=CN2N1 | COC1=NN=Cc2cc(Cl)cn2N1 | false | CCC1CCCC2CC(C)CC2C1 | C1=NN=Cc2cccn2N1 | 198.613 | 50.8407 | 1.0349 | 5 | 1 | 20 | 50.91 |
CNC(C)C(N)C1=C(C=CS1)C#C | C#Cc1ccsc1C(N)C(C)NC | false | CCC(C)C(C)C1CCCC1CC | c1ccsc1 | 194.303 | 57.7041 | 1.3371 | 3 | 2 | 27 | 38.05 |
CC1(CC(=C)OC(=C)C1)S(N)(=O)=O | C=C1CC(C)(S(N)(=O)=O)CC(=C)O1 | false | CC1CC(C)CC(C)(C(C)(C)C)C1 | C=C1CCCC(=C)O1 | 203.263 | 50.1112 | 0.8714 | 3 | 1 | 26 | 69.39 |
CON=CCCOCC1=CSC=N1 | CON=CCCOCc1cscn1 | false | CCCCCCCCC1CCCC1 | c1cscn1 | 200.263 | 51.888 | 1.682 | 5 | 0 | 25 | 43.71 |
CN=C1N(C)CCC2=C1SC(C)=N2 | CN=C1c2sc(C)nc2CCN1C | false | CCC1C(C)CCC2CC(C)CC21 | N=C1NCCc2ncsc21 | 195.291 | 55.646 | 1.31582 | 3 | 0 | 26 | 28.49 |
ON=C1SNN=C1CCCC1CO1 | ON=c1s[nH]nc1CCCC1CO1 | false | CCC1CCCC1CCCC1CC1 | N=c1s[nH]nc1CCCC1CO1 | 201.251 | 46.4922 | 0.4826 | 5 | 2 | 24 | 73.8 |
O=C1CC23CC1NC(C=C2)S3(=O)=O | O=C1CC23C=CC(NC1C2)S3(=O)=O | false | CC1CC23CCC(CC1C2)C3(C)C | O=C1CC23C=CC(NC1C2)S3(=O)=O | 199.231 | 45.7435 | -0.6294 | 4 | 1 | 22 | 63.24 |
CC1=NSN=C1CC1CC2CC1O2 | Cc1nsnc1CC1CC2CC1O2 | false | CC1CCCC1CC1CC2CC1C2 | c1nsnc1CC1CC2CC1O2 | 196.275 | 49.735 | 1.56642 | 4 | 0 | 25 | 35.01 |
NC1=C2C(CO1)C1CC(C1)S2(=O)=O | NC1=C2C(CO1)C1CC(C1)S2(=O)=O | true | CC1CCC2C3CC(C3)C(C)(C)C12 | O=S1(=O)C2=COCC2C2CC1C2 | 201.247 | 46.0872 | -0.0324 | 4 | 1 | 24 | 69.39 |
CC1CC(C)=C2C=NNS(=O)(=O)N12 | CC1=C2C=NNS(=O)(=O)N2C(C)C1 | false | CC1CC(C)C2C1CCCC2(C)C | O=S1(=O)NN=CC2=CCCN21 | 201.251 | 49.1655 | 0.1884 | 3 | 1 | 24 | 61.77 |
CON=C1C=C(SN1N)C(C)(C)O | CON=c1cc(C(C)(C)O)sn1N | false | CCCC1CC(C(C)(C)C)CC1C | N=c1ccs[nH]1 | 203.267 | 50.2762 | -0.0471 | 6 | 2 | 26 | 72.77 |
OC1=CC2=CSC=C2C1CCC#N | N#CCCC1C(O)=Cc2cscc21 | false | CCCCC1C(C)CC2CCCC21 | C1=Cc2cscc2C1 | 191.255 | 52.5128 | 3.04798 | 3 | 1 | 22 | 44.02 |
CC(=O)NNS(=O)(=O)C(=C)C1CO1 | C=C(C1CO1)S(=O)(=O)NNC(C)=O | false | CC(C)CCC(C)(C)C(C)C1CC1 | C1CO1 | 206.223 | 44.7522 | -1.1306 | 4 | 2 | 23 | 87.8 |
CCC1=C(C(=C)CC1)C1=NSN=N1 | C=C1CCC(CC)=C1c1nnsn1 | false | CCC1CCC(C)C1C1CCCC1 | C=C1CCC=C1c1nnsn1 | 193.275 | 53.289 | 2.4467 | 4 | 0 | 24 | 38.67 |
CCC#CCC(N)C1=NSC(C)=N1 | CCC#CCC(N)c1nsc(C)n1 | false | CCCCCC(C)C1CCC(C)C1 | c1ncsn1 | 195.291 | 54.2584 | 1.64982 | 4 | 1 | 26 | 51.8 |
O=CC1(CC(C1)C1=NSC=N1)C#C | C#CC1(C=O)CC(c2ncsn2)C1 | false | CCC1(CC)CC(C2CCCC2)C1 | c1nc(C2CCC2)ns1 | 192.243 | 49.214 | 1.234 | 4 | 0 | 21 | 42.85 |
CC(=C)S(=O)(=O)CNC1=NSC=C1 | C=C(C)S(=O)(=O)CNc1ccsn1 | false | CC(C)C(C)(C)CCC1CCCC1 | c1cnsc1 | 218.303 | 54.3375 | 1.4609 | 5 | 1 | 23 | 59.06 |
OCC1(CC=O)NC2CC2S1(=O)=O | O=CCC1(CO)NC2CC2S1(=O)=O | false | CCCC1(CC)CC2CC2C1(C)C | O=S1(=O)CNC2CC21 | 205.235 | 44.7463 | -1.5771 | 5 | 2 | 24 | 83.47 |
N=C1NOS(=O)(=O)C2COCC2N1 | N=C1NOS(=O)(=O)C2COCC2N1 | true | CC1CCC(C)(C)C2CCCC2C1 | N=C1NOS(=O)(=O)C2COCC2N1 | 207.211 | 42.3979 | -1.85723 | 5 | 3 | 22 | 100.51 |
CC1CC2C(N1CS2(=O)=O)C(O)=O | CC1CC2C(C(=O)O)N1CS2(=O)=O | false | CC(C)C1C2CC(C)(C)C1CC2C | O=S1(=O)CN2CCC1C2 | 205.235 | 44.9166 | -0.7117 | 4 | 1 | 24 | 74.68 |
NC1CC2NNS(=O)(=O)CC(=C)C12 | C=C1CS(=O)(=O)NNC2CC(N)C12 | false | CC1CC2CCC(C)(C)CC(C)C12 | C=C1CS(=O)(=O)NNC2CCC12 | 203.267 | 49.0686 | -1.304 | 4 | 3 | 26 | 84.22 |
NCC(=C)C(=N)N(O)CS(O)(=O)=O | C=C(CN)C(=N)N(O)CS(=O)(=O)O | false | CCC(C)C(C)C(C)CC(C)(C)C | 209.227 | 45.9622 | -0.98493 | 5 | 4 | 24 | 127.71 | |
CCC(=C)C1CN2C(C)C2S1(=O)=O | C=C(CC)C1CN2C(C)C2S1(=O)=O | false | CCC(C)C1CC2C(C)C2C1(C)C | O=S1(=O)CCN2CC21 | 201.291 | 52.0948 | 0.7798 | 3 | 0 | 28 | 37.15 |
CN=C1SN(C=N1)C1=CC(Cl)=CN1 | CN=c1ncn(-c2cc(Cl)c[nH]2)s1 | false | CCC1CCC(C2CCC(C)C2)C1 | N=c1ncn(-c2ccc[nH]2)s1 | 214.681 | 52.2887 | 1.4458 | 4 | 1 | 20 | 45.97 |
OCCON1C2CCC2ONC1=S | OCCON1C(=S)NOC2CCC21 | false | CCCCC1C(C)CCC2CCC21 | S=C1NOC2CCC2N1 | 204.251 | 48.5055 | -0.437 | 4 | 2 | 25 | 53.96 |
CN1CC2=C(SC(C)=C2C=C)N=C1 | C=Cc1c(C)sc2c1CN(C)C=N2 | false | CCC1C(C)CC2CCC(C)CC21 | C1=Nc2sccc2CN1 | 192.287 | 58.766 | 2.80472 | 3 | 0 | 25 | 15.6 |
CC1=C2C(SC=C2C2(N)CC2)=NO1 | Cc1onc2scc(C3(N)CC3)c12 | false | CC1CCC2CCC(C3(C)CC3)C12 | c1sc2nocc2c1C1CC1 | 194.259 | 51.7224 | 2.14552 | 4 | 1 | 23 | 52.05 |
ON=C1C2CCC2(O)C2=C1C=NS2 | ON=C1c2cnsc2C2(O)CCC12 | false | CCC1C2CCCC2C2(C)CCC12 | N=C1c2cnsc2C2CCC12 | 196.231 | 47.0583 | 0.9326 | 5 | 2 | 21 | 65.71 |
COC(C=CC#C)=CS(=O)(=O)C=C | C#CC=CC(=CS(=O)(=O)C=C)OC | false | CCCCC(CC)CC(C)(C)CC | 198.243 | 52.1818 | 1.2219 | 3 | 0 | 23 | 43.37 | |
CN=C1SC(C#N)=C(N)N1N(C)C | CN=c1sc(C#N)c(N)n1N(C)C | false | CCC1CC(CC)C(C(C)C)C1C | N=c1[nH]ccs1 | 197.267 | 52.9884 | -0.26842 | 6 | 1 | 24 | 70.34 |
CC12CC(C)(NS(=O)(=O)C1N2)C#N | CC1(C#N)CC2(C)NC2S(=O)(=O)N1 | false | CCC1(C)CC(C)(C)C2CC2(C)C1 | O=S1(=O)NCCC2NC21 | 201.251 | 46.0192 | -0.72022 | 4 | 2 | 24 | 91.9 |
CC=CC(CO)CC(O)S(C)(=O)=O | CC=CC(CO)CC(O)S(C)(=O)=O | true | CCCC(CC)CC(C)C(C)(C)C | 208.279 | 50.8574 | -0.0759 | 4 | 2 | 29 | 74.6 | |
OCC1=CN(NC2=NC=NS2)C=C1 | OCc1ccn(Nc2ncns2)c1 | false | CCC1CCC(CC2CCCC2)C1 | c1ccn(Nc2ncns2)c1 | 196.235 | 49.2845 | 0.7071 | 6 | 2 | 21 | 62.97 |
COC1=C(CO)C=C(S1)C(C)=NO | COc1sc(C(C)=NO)cc1CO | false | CCC(C)C1CC(CC)C(CC)C1 | c1ccsc1 | 201.247 | 50.7913 | 1.4472 | 5 | 2 | 24 | 62.05 |
CCNS(=O)(=O)C12CC1(C)CCO2 | CCNS(=O)(=O)C12CC1(C)CCO2 | true | CCCC(C)(C)C12CCCC1(C)C2 | C1CC2CC2O1 | 205.279 | 48.6205 | 0.4523 | 3 | 1 | 28 | 55.4 |
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