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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC12CCCC(OCCC1)S2(=O)=O | CC12CCCOC(CCC1)S2(=O)=O | false | CC12CCCCC(CCC1)C2(C)C | O=S1(=O)C2CCCOC1CCC2 | 204.291 | 50.1498 | 1.4803 | 3 | 0 | 29 | 43.37 |
O=CC1C2CC=CC1(C=O)S2(=O)=O | O=CC1C2CC=CC1(C=O)S2(=O)=O | true | CCC1C2CCCC1(CC)C2(C)C | O=S1(=O)C2C=CCC1C2 | 200.215 | 44.8138 | -0.5039 | 4 | 0 | 21 | 68.28 |
CN1CC(C#N)C(=O)S(=O)(=O)C=C1 | CN1C=CS(=O)(=O)C(=O)C(C#N)C1 | false | CCC1CC(C)CCC(C)(C)C1C | O=C1CCNC=CS1(=O)=O | 200.219 | 44.7998 | -0.51582 | 5 | 0 | 21 | 78.24 |
NC(=N)C1C2(CC2O)NCS1(=O)=O | N=C(N)C1C2(CC2O)NCS1(=O)=O | false | CC(C)C1C(C)(C)CCC12CC2C | O=S1(=O)CNC2(CC2)C1 | 205.239 | 45.9794 | -2.23013 | 5 | 4 | 24 | 116.27 |
CC(C)N(NC1=CSN=C1)C(C)=O | CC(=O)N(Nc1cnsc1)C(C)C | false | CC(C)C(CC1CCCC1)C(C)C | c1cnsc1 | 199.279 | 53.3927 | 1.7269 | 4 | 1 | 26 | 45.23 |
OS(=O)(=O)C(=C)C1(CC1)C(=O)C#N | C=C(C1(C(=O)C#N)CC1)S(=O)(=O)O | false | CCC(C)C1(C(C)C(C)(C)C)CC1 | C1CC1 | 201.203 | 42.9756 | 0.26078 | 4 | 1 | 20 | 95.23 |
CCC(=C)OC1=C(N)N(O)C(=O)S1 | C=C(CC)Oc1sc(=O)n(O)c1N | false | CCC(C)CC1CC(C)C(C)C1C | O=c1[nH]ccs1 | 202.235 | 50.2349 | 1.0318 | 6 | 2 | 23 | 77.48 |
CNC1=C(CCOC=C)C=C(C)S1 | C=COCCc1cc(C)sc1NC | false | CCCCCC1CC(C)CC1CC | c1ccsc1 | 197.303 | 58.4557 | 2.80082 | 3 | 1 | 28 | 21.26 |
CN1C2C=CC(C=C2)C2=C1SN=C2 | CN1c2sncc2C2C=CC1C=C2 | false | CC1C2CCC(CC2)C2CCCC12 | C1=CC2C=CC1Nc1sncc12 | 190.271 | 55.326 | 2.1711 | 3 | 0 | 23 | 16.13 |
COCC1=NC(=CN1)S(=O)(=O)CO | COCc1nc(S(=O)(=O)CO)c[nH]1 | false | CCCC1CCC(C(C)(C)CC)C1 | c1c[nH]cn1 | 206.223 | 43.5723 | -0.7204 | 5 | 2 | 23 | 92.28 |
OC1C2OC2C2NS(=O)(=O)CNC12 | O=S1(=O)CNC2C(O)C3OC3C2N1 | false | CC1C2CC2C2CC(C)(C)CCC12 | O=S1(=O)CNC2CC3OC3C2N1 | 206.223 | 42.302 | -2.6544 | 5 | 3 | 23 | 90.96 |
CC(C)C1(CN2C1=NSC2=O)C#N | CC(C)C1(C#N)Cn2c1nsc2=O | false | CCC1(C(C)C)CC2C(C)CCC21 | O=c1snc2n1CC2 | 195.247 | 48.503 | 0.73578 | 5 | 0 | 22 | 58.68 |
CNC(=N)C1=CCC2=CSC(C)=C12 | CNC(=N)C1=CCc2csc(C)c21 | false | CCC(C)C1CCC2CCC(C)C21 | C1=Cc2cscc2C1 | 192.287 | 57.5234 | 2.19269 | 2 | 2 | 25 | 35.88 |
CC1=C(N)SC=C1OC(C=O)C=O | Cc1c(OC(C=O)C=O)csc1N | false | CCC(CC)CC1CCC(C)C1C | c1ccsc1 | 199.231 | 50.0124 | 0.78392 | 5 | 1 | 22 | 69.39 |
O=CC=C1C2NCC2C2=C1N=NS2 | O=CC=C1c2nnsc2C2CNC12 | false | CCCC1C2CCCC2C2CCC12 | C=C1c2nnsc2C2CNC12 | 193.231 | 48.4817 | 0.1894 | 5 | 1 | 20 | 54.88 |
CC(CN)(CON=C)C1=CN=CS1 | C=NOCC(C)(CN)c1cncs1 | false | CCCCC(C)(CC)C1CCCC1 | c1cscn1 | 199.279 | 54.0214 | 0.9917 | 5 | 1 | 26 | 60.5 |
CC1CS(=O)(=O)OCC1C(C)=NO | CC(=NO)C1COS(=O)(=O)CC1C | false | CCC(C)C1CCC(C)(C)CC1C | O=S1(=O)CCCCO1 | 207.251 | 47.2883 | 0.4488 | 5 | 1 | 26 | 75.96 |
COCC1OS(=O)(=O)C1C(=C)CO | C=C(CO)C1C(COC)OS1(=O)=O | false | CCCC1CC(C)(C)C1C(C)CC | O=S1(=O)CCO1 | 208.235 | 45.6826 | -0.7215 | 5 | 1 | 25 | 72.83 |
OC1C2C1S(=O)(=O)CCC2CC=O | O=CCC1CCS(=O)(=O)C2C(O)C12 | false | CCCC1CCC(C)(C)C2C(C)C12 | O=S1(=O)CCCC2CC21 | 204.247 | 45.8596 | -0.6306 | 4 | 1 | 25 | 71.44 |
CCN(C)C1=C2C=CN=NC2=NS1 | CCN(C)c1snc2nnccc12 | false | CCC(C)C1CCC2CCCCC21 | c1cc2csnc2nn1 | 194.263 | 54.154 | 1.5424 | 5 | 0 | 23 | 41.91 |
CC12CC(C1CCN)C1=C2N=NS1 | CC12CC(c3snnc31)C2CCN | false | CCCC1C2CC1(C)C1CCCC21 | C1C2CC1c1snnc12 | 195.291 | 51.7804 | 1.2617 | 4 | 1 | 26 | 51.8 |
O=S1(=O)NCCC11OC2CNC1C2 | O=S1(=O)NCCC12OC1CNC2C1 | false | CC1(C)CCCC12CC1CCC2C1 | O=S1(=O)NCCC12OC1CNC2C1 | 204.251 | 45.5512 | -1.2335 | 4 | 2 | 25 | 67.43 |
CC(OCC1=CNC=N1)S(N)(=O)=O | CC(OCc1c[nH]cn1)S(N)(=O)=O | false | CC(CCC1CCCC1)C(C)(C)C | c1c[nH]cn1 | 205.239 | 45.9459 | -0.4392 | 4 | 2 | 24 | 98.07 |
CC1OS(=O)(=O)N=CN(N)C(C)=C1 | CC1=CC(C)OS(=O)(=O)N=CN1N | false | CC1CC(C)C(C)CCC(C)(C)C1 | O=S1(=O)N=CNC=CCO1 | 205.239 | 47.7422 | -0.2423 | 5 | 1 | 24 | 84.99 |
COCCC(=C)C1=CSN=C1C=O | C=C(CCOC)c1csnc1C=O | false | CCCCC(C)C1CCCC1CC | c1cnsc1 | 197.259 | 53.0285 | 2.0053 | 4 | 0 | 24 | 39.19 |
CCCC1C2CC(=O)CS(=O)(=O)N12 | CCCC1C2CC(=O)CS(=O)(=O)N12 | true | CCCC1C2CC(C)CC(C)(C)C12 | O=C1CC2CN2S(=O)(=O)C1 | 203.263 | 47.7338 | 0.1419 | 3 | 0 | 26 | 54.22 |
CCC(C(=O)C(N)=N)S(=O)(=O)NC | CCC(C(=O)C(=N)N)S(=O)(=O)NC | false | CCC(C(C)C(C)C)C(C)(C)CC | 207.255 | 48.9796 | -1.18073 | 4 | 3 | 26 | 113.11 | |
C=CC1C2C1C(=O)NC1=C2N=CS1 | C=CC1C2C(=O)Nc3scnc3C12 | false | CCC1C2C(C)CC3CCCC3C12 | O=C1Nc2scnc2C2CC12 | 192.243 | 50.6617 | 1.6108 | 3 | 1 | 21 | 41.99 |
CC1=CC2C=CNC(=S)N2C=NC1 | CC1=CC2C=CNC(=S)N2C=NC1 | true | CC1CCCC2C(C)CCCC2C1 | S=C1NC=CC2C=CCN=CN12 | 193.275 | 57.6167 | 1.047 | 2 | 1 | 24 | 27.63 |
NC12C3CC3N3C(C13)C1=CSN=C21 | NC12c3nscc3C3C1N3C1CC12 | false | CC12C3CCCC3C3C(C4CC41)C32 | c1snc2c1C1C3C2C2CC2N13 | 191.259 | 48.2424 | 0.4381 | 4 | 1 | 22 | 41.92 |
OC1=C(O)C2=C3CCC1C(O2)=C3Cl | OC1=C(O)C2CCc3c1oc2c3Cl | false | CC1C(C)C2CCC3C(C)C2CC13 | C1=CC2CCc3cc2oc31 | 198.605 | 46.9576 | 2.761 | 3 | 2 | 20 | 53.6 |
CC12CC(NCS(=O)(=O)CO1)C2=O | CC12CC(NCS(=O)(=O)CO1)C2=O | true | CC1C2CCC(C)(C)CCC1(C)C2 | O=C1C2CC1OCS(=O)(=O)CN2 | 205.235 | 44.6915 | -0.9639 | 5 | 1 | 24 | 72.47 |
N=C1N=CN=C1C1=CSN=C1C=O | N=C1N=CN=C1c1csnc1C=O | false | CCC1CCCC1C1CCCC1C | N=C1N=CN=C1c1cnsc1 | 192.203 | 50.2572 | 0.76387 | 5 | 1 | 17 | 78.53 |
CC1=C(C2CN2)N2N=CC(Cl)=C2O1 | Cc1oc2c(Cl)cnn2c1C1CN1 | false | CC1CCC2C1CC(C)C2C1CC1 | c1cc2occ(C3CN3)n2n1 | 197.625 | 47.9487 | 1.53342 | 4 | 1 | 21 | 52.38 |
NC1=NSC(C(O)=O)=C1C#CC#C | C#CC#Cc1c(N)nsc1C(=O)O | false | CCCCC1C(C)CCC1C(C)C | c1cnsc1 | 192.199 | 49.1967 | 0.4082 | 4 | 2 | 17 | 76.21 |
CN1C(=O)C2C(CN)NC2S1(=O)=O | CN1C(=O)C2C(CN)NC2S1(=O)=O | true | CCC1CC2C1C(C)C(C)C2(C)C | O=C1NS(=O)(=O)C2NCC12 | 205.239 | 44.9459 | -2.339 | 5 | 2 | 24 | 92.5 |
CC(O)(C1CN1)C1C2CNC(=S)N12 | CC(O)(C1CN1)C1C2CNC(=S)N21 | false | CC1CCC2C1C2C(C)(C)C1CC1 | S=C1NCC2C(CC3CN3)N12 | 199.279 | 52.4302 | -1.3499 | 3 | 3 | 26 | 57.21 |
CON=CC1=C(CCC#C)SN=N1 | C#CCCc1snnc1C=NOC | false | CCCCC1CCCC1CCCC | c1csnn1 | 195.247 | 51.666 | 1.0842 | 5 | 0 | 22 | 47.37 |
CC(=C)C(C)(CO)CC1=CN=NS1 | C=C(C)C(C)(CO)Cc1cnns1 | false | CCC(C)(CC1CCCC1)C(C)C | c1csnn1 | 198.291 | 53.6198 | 1.6553 | 4 | 1 | 27 | 46.01 |
CS(=O)(=O)C(=O)N1CC(=C)OC1=C | C=C1CN(C(=O)S(C)(=O)=O)C(=C)O1 | false | CC1CC(C)C(C(C)C(C)(C)C)C1 | C=C1CNC(=C)O1 | 203.219 | 46.3108 | 0.4681 | 4 | 0 | 22 | 63.68 |
CCC1C(C=C)N1C1=NSC(=O)N1 | C=CC1C(CC)N1c1nsc(=O)[nH]1 | false | CCC1C(CC)C1C1CCC(C)C1 | O=c1[nH]c(N2CC2)ns1 | 197.263 | 53.2777 | 0.9846 | 4 | 1 | 24 | 48.76 |
CC(C)C1=CC2=C(C=CS2)C=NN1 | CC(C)C1=Cc2sccc2C=NN1 | false | CC(C)C1CCCC2CCCC2C1 | C1=Cc2sccc2C=NN1 | 192.287 | 57.8637 | 2.6821 | 3 | 1 | 25 | 24.39 |
S=C1NOCC#CCCC(N1)C#N | N#CC1CCC#CCONC(=S)N1 | false | CCC1CCCCCCCC(C)C1 | S=C1NCCCC#CCON1 | 195.247 | 51.2324 | 0.07148 | 3 | 2 | 22 | 57.08 |
NN1C2=C(OCCNC1=S)C=CC2 | NN1C(=S)NCCOC2=C1CC=C2 | false | CC1CCCCC2CCCC2C1C | S=C1NCCOC2=C(CC=C2)N1 | 197.263 | 53.3621 | 0.2383 | 3 | 2 | 24 | 50.52 |
CC1(C)OC(C1N)C1=NN=C(N)S1 | CC1(C)OC(c2nnc(N)s2)C1N | false | CC1CCC(C2CC(C)(C)C2C)C1 | c1nnc(C2CCO2)s1 | 200.267 | 50.2018 | 0.2975 | 6 | 2 | 25 | 87.05 |
CC1=NSC2=C1CNC2C(=O)C=O | Cc1nsc2c1CNC2C(=O)C=O | false | CCC(C)C1CCC2C(C)CCC12 | c1nsc2c1CNC2 | 196.231 | 47.5027 | 0.36382 | 5 | 1 | 21 | 59.06 |
CS(=O)(=O)C(O)C1=C2CCC2=CO1 | CS(=O)(=O)C(O)c1occ2c1CC2 | false | CC(C1CCC2CCC21)C(C)(C)C | c1occ2c1CC2 | 202.231 | 45.9196 | 0.4137 | 4 | 1 | 23 | 67.51 |
O=C1COC2=C(OC=C2)S(=O)(=O)C1 | O=C1COc2ccoc2S(=O)(=O)C1 | false | CC1CCC2CCCC2C(C)(C)C1 | O=C1COc2ccoc2S(=O)(=O)C1 | 202.187 | 41.2628 | 0.0148 | 5 | 0 | 19 | 73.58 |
CC(CO)NCC=CS(=O)(=O)C=C | C=CS(=O)(=O)C=CCNC(C)CO | false | CCC(C)CCCCC(C)(C)CC | 205.279 | 52.8073 | 0.0288 | 4 | 2 | 28 | 66.4 | |
CCCCC(C)C1NC2=CSC=C12 | CCCCC(C)C1Nc2cscc21 | false | CCCCC(C)C1CC2CCCC21 | c1scc2c1CN2 | 195.331 | 59.3717 | 4.041 | 2 | 1 | 30 | 12.03 |
CCC1(C)CNN=C2SC=CN2N1 | CCC1(C)CNN=C2SC=CN2N1 | true | CCC1(C)CCCC2CCCC2C1 | C1=CN2NCCNN=C2S1 | 198.295 | 55.8394 | 1.0539 | 5 | 2 | 27 | 39.66 |
O=C1SC=C2C3C4CC(C4)C3=CN12 | O=c1scc2n1C=C1C3CC(C3)C12 | false | CC1CCC2C1CC1C3CC(C3)C12 | O=c1scc2n1C=C1C3CC(C3)C12 | 191.255 | 51.807 | 1.8877 | 3 | 0 | 22 | 22 |
ClC1=CNC=C1OC1=CC=NN=N1 | Clc1c[nH]cc1Oc1ccnnn1 | false | CC1CCCC1CC1CCCCC1 | c1cc(Oc2cc[nH]c2)nnn1 | 196.597 | 45.7037 | 1.6454 | 4 | 1 | 18 | 63.69 |
CC1NS(=O)(=O)CN(C(C)=C)C1=N | C=C(C)N1CS(=O)(=O)NC(C)C1=N | false | CC(C)C1CC(C)(C)CC(C)C1C | N=C1CNS(=O)(=O)CN1 | 203.267 | 50.7642 | 0.07827 | 3 | 2 | 26 | 73.26 |
CC(=O)CCC1CC2=C1C(=N)SN2 | CC(=O)CCC1Cc2[nH]sc(=N)c21 | false | CC(C)CCC1CC2CCC(C)C12 | N=c1s[nH]c2c1CC2 | 196.275 | 50.8844 | 1.56457 | 3 | 2 | 25 | 56.71 |
O=S1(=O)NC2C=CC(CC#C)C2O1 | C#CCC1C=CC2NS(=O)(=O)OC12 | false | CCCC1CCC2CC(C)(C)CC12 | O=S1(=O)NC2C=CCC2O1 | 199.231 | 46.7965 | -0.2025 | 3 | 1 | 22 | 55.4 |
O=C1CC2(CC2N1)N=C1NC=NS1 | O=C1CC2(N=c3[nH]cns3)CC2N1 | false | CC1CC2CC2(CC2CCCC2)C1 | O=C1CC2(N=c3[nH]cns3)CC2N1 | 196.235 | 45.9234 | -0.5971 | 4 | 2 | 21 | 70.14 |
C=C1COC(=O)C2=C(CO1)C=NS2 | C=C1COC(=O)c2sncc2CO1 | false | CC1CCC(C)C2CCCC2CC1 | C=C1COC(=O)c2sncc2CO1 | 197.215 | 46.3255 | 1.3438 | 5 | 0 | 20 | 48.42 |
CNC1=CN(C(C)C)C(C=C)=C1Cl | C=Cc1c(Cl)c(NC)cn1C(C)C | false | CCC1CC(C(C)C)C(CC)C1C | c1cc[nH]c1 | 198.697 | 59.4647 | 3.4071 | 2 | 1 | 28 | 16.96 |
CC1C2OS(=O)(=O)CC(NN=C)C12 | C=NNC1CS(=O)(=O)OC2C(C)C12 | false | CCCC1CC(C)(C)CC2C(C)C12 | O=S1(=O)CCC2CC2O1 | 204.251 | 47.7865 | -0.4453 | 5 | 1 | 25 | 67.76 |
NC1C(N)C1(C=C)C1=NNC(=O)S1 | C=CC1(c2n[nH]c(=O)s2)C(N)C1N | false | CCC1(C2CCC(C)C2)C(C)C1C | O=c1[nH]nc(C2CC2)s1 | 198.251 | 50.5605 | -1.0766 | 5 | 3 | 23 | 97.79 |
CC12CC=CCOC1=COS2(=O)=O | CC12CC=CCOC1=COS2(=O)=O | true | CC1(C)CCC2CCCCCC21C | O=S1(=O)OC=C2OCC=CCC21 | 202.231 | 46.2018 | 0.923 | 4 | 0 | 23 | 52.6 |
CN(O)C(=S)NCC1(C)CCCC1 | CN(O)C(=S)NCC1(C)CCCC1 | true | CC(C)C(C)CCC1(C)CCCC1 | C1CCCC1 | 202.323 | 56.7252 | 1.7622 | 2 | 2 | 31 | 35.5 |
CC1OC=NOS(=O)(=O)C1=CC#C | C#CC=C1C(C)OC=NOS1(=O)=O | false | CCCC1C(C)CCCCC1(C)C | C=C1COC=NOS1(=O)=O | 201.203 | 45.9598 | 0.2119 | 5 | 0 | 20 | 64.96 |
CCN1CC1C(C#C)C1=CC=CS1 | C#CC(c1cccs1)C1CN1CC | false | CCC1CC1C(CC)C1CCCC1 | c1csc(CC2CN2)c1 | 191.299 | 56.928 | 2.169 | 2 | 0 | 26 | 3.01 |
CC1CN=C2N(NC=C2Cl)C11CC1 | CC1CN=C2C(Cl)=CNN2C12CC2 | false | CC1CCC2C1CCC(C)C21CC1 | C1=CC2=NCCC3(CC3)N2N1 | 197.669 | 52.3417 | 1.4676 | 3 | 1 | 25 | 27.63 |
O=C1SN(C=N1)C1C2OCCOC12 | O=c1ncn(C2C3OCCOC32)s1 | false | CC1CCC(C2C3CCCCC32)C1 | O=c1ncn(C2C3OCCOC32)s1 | 200.219 | 44.891 | -0.3565 | 6 | 0 | 21 | 53.35 |
CC1C2N1C(CO)C1=C2N=C(C)S1 | Cc1nc2c(s1)C(CO)N1C(C)C21 | false | CCC1C2CC(C)CC2C2C(C)C12 | c1nc2c(s1)CN1CC21 | 196.275 | 50.7198 | 1.24372 | 4 | 1 | 25 | 36.13 |
NCC1(O)CC2=C(SC(O)=C12)C=C | C=Cc1sc(O)c2c1CC2(O)CN | false | CCC1CC(C)C2C1CC2(C)CC | c1scc2c1CC2 | 197.259 | 52.73 | 0.7991 | 4 | 3 | 24 | 66.48 |
C1NC2C=NN=CCC3=NSC2=C13 | C1=NN=CC2NCc3c(nsc32)C1 | false | C1CCC2CCC3C(CC1)CCC23 | C1=NN=CC2NCc3c(nsc32)C1 | 192.247 | 52.3827 | 0.9001 | 5 | 1 | 21 | 49.64 |
CC1=C(O)C=CCC2=C1OC=C2Cl | CC1=C(O)C=CCc2c(Cl)coc21 | false | CC1CCCC2C(C)CCC2C1C | C1=CCc2ccoc2C=C1 | 196.633 | 51.7848 | 3.3343 | 2 | 1 | 22 | 33.37 |
CCC1(CC1)C1(C)OS(=O)(=O)C=C1 | CCC1(C2(C)C=CS(=O)(=O)O2)CC1 | false | CCC1(C2(C)CCC(C)(C)C2)CC1 | O=S1(=O)C=CC(C2CC2)O1 | 202.275 | 49.5078 | 1.809 | 3 | 0 | 27 | 43.37 |
CC1CN(C1S(C)(=O)=O)C(=N)CO | CC1CN(C(=N)CO)C1S(C)(=O)=O | false | CCC(C)C1CC(C)C1C(C)(C)C | C1CNC1 | 206.267 | 49.3143 | -0.72163 | 4 | 2 | 27 | 81.46 |
CCC1CC(CC)S(=O)(=O)NN=C1 | CCC1C=NNS(=O)(=O)C(CC)C1 | false | CCC1CCCC(C)(C)C(CC)C1 | O=S1(=O)CCCC=NN1 | 204.295 | 53.0245 | 1.1001 | 3 | 1 | 29 | 58.53 |
CC1CC1C1(O)COC1S(C)(=O)=O | CC1CC1C1(O)COC1S(C)(=O)=O | true | CC1CC1C1(C)CCC1C(C)(C)C | C1CC1C1COC1 | 206.263 | 46.8046 | -0.2256 | 4 | 1 | 27 | 63.6 |
CC1NN=CCC(CCO)S1(=O)=O | CC1NN=CCC(CCO)S1(=O)=O | true | CCCC1CCCCC(C)C1(C)C | O=S1(=O)CCC=NNC1 | 206.267 | 50.1173 | -0.5227 | 5 | 2 | 27 | 78.76 |
CCC1(CC(C)(C)C1N)S(N)(=O)=O | CCC1(S(N)(=O)=O)CC(C)(C)C1N | false | CCC1(C(C)(C)C)CC(C)(C)C1C | C1CCC1 | 206.311 | 52.5026 | 0.1809 | 3 | 2 | 31 | 86.18 |
CC(C=O)C(C=C)C1=C(Cl)C=CN1 | C=CC(c1[nH]ccc1Cl)C(C)C=O | false | CCC(C)C(CC)C1CCCC1C | c1cc[nH]c1 | 197.665 | 53.9687 | 2.7727 | 1 | 1 | 25 | 32.86 |
CN(C)CC(=O)N(C)S(=O)(=O)NO | CN(C)CC(=O)N(C)S(=O)(=O)NO | true | CCC(C)(C)C(C)C(C)CC(C)C | 211.243 | 45.166 | -1.77 | 5 | 2 | 26 | 89.95 | |
CNCC(=C)CC=C(C)NC(N)=S | C=C(CC=C(C)NC(N)=S)CNC | false | CCCC(C)CCC(C)CC(C)C | 199.323 | 61.3618 | 0.8891 | 2 | 3 | 30 | 50.08 | |
CNS(=O)(=O)C(O)C1OC1CC#C | C#CCC1OC1C(O)S(=O)(=O)NC | false | CCCC1CC1C(C)C(C)(C)CC | C1CO1 | 205.235 | 46.0973 | -1.3553 | 4 | 2 | 24 | 78.93 |
O=S1(=O)NC2(CC3CN3)CC2CO1 | O=S1(=O)NC2(CC3CN3)CC2CO1 | true | CC1(C)CCC2CC2(CC2CC2)C1 | O=S1(=O)NC2(CC3CN3)CC2CO1 | 204.251 | 45.2532 | -1.0284 | 4 | 2 | 25 | 77.34 |
NC1(C#C)C2OC=NOS(=O)(=O)C12 | C#CC1(N)C2OC=NOS(=O)(=O)C21 | false | CCC1(C)C2CCCCC(C)(C)C21 | O=S1(=O)ON=COC2CC21 | 202.191 | 42.9092 | -1.6122 | 6 | 1 | 19 | 90.98 |
CC1=NN2C(COCS2(=O)=O)C1O | CC1=NN2C(COCS2(=O)=O)C1O | true | CC1CC2C(CCCC2(C)C)C1C | O=S1(=O)COCC2CC=NN21 | 206.223 | 44.4816 | -1.2751 | 5 | 1 | 23 | 79.2 |
CC=C(C)CN1N=CC2=C1SC=N2 | CC=C(C)Cn1ncc2ncsc21 | false | CCC(C)CC1CCC2CCCC21 | c1nc2cn[nH]c2s1 | 193.275 | 54.836 | 2.459 | 4 | 0 | 24 | 30.71 |
O=S1(=O)NC(C#N)C2(NCC12)C#N | N#CC1NS(=O)(=O)C2CNC12C#N | false | CCC1CC(C)(C)C2CCC12CC | O=S1(=O)NCC2NCC21 | 198.207 | 41.5912 | -1.95424 | 5 | 2 | 19 | 105.78 |
ClC1=C(SC=C1C(C=O)C=O)C#C | C#Cc1scc(C(C=O)C=O)c1Cl | false | CCC1CCC(C(CC)CC)C1C | c1ccsc1 | 212.657 | 52.133 | 1.8642 | 3 | 0 | 18 | 34.14 |
CCC1=CCOC(C)C2=C1C=CS2 | CCC1=CCOC(C)c2sccc21 | false | CCC1CCCC(C)C2CCCC12 | C1=Cc2ccsc2COC1 | 194.299 | 56.954 | 3.6327 | 2 | 0 | 27 | 9.23 |
CC1C=C(CC=NN)CNS1(=O)=O | CC1C=C(CC=NN)CNS1(=O)=O | true | CCCCC1CCC(C)(C)C(C)C1 | O=S1(=O)CC=CCN1 | 203.267 | 51.7639 | -0.4311 | 4 | 2 | 26 | 84.55 |
OC12CC1N(CC#C)C1=CSC=C21 | C#CCN1c2cscc2C2(O)CC12 | false | CCCC1C2CCCC2C2(C)CC12 | c1scc2c1NC1CC21 | 191.255 | 52.7998 | 1.1612 | 3 | 1 | 22 | 23.47 |
CN1NC(=S)NCC1C1OCC=C1 | CN1NC(=S)NCC1C1C=CCO1 | false | CC1CCC(C2CCCC2)C(C)C1 | S=C1NCC(C2C=CCO2)NN1 | 199.279 | 54.1674 | -0.3655 | 3 | 2 | 26 | 36.53 |
NN1C=C2SC(=CC2=N1)C(=C)C#C | C#CC(=C)c1cc2nn(N)cc2s1 | false | CCC(C)C1CC2CC(C)CC2C1 | c1cc2n[nH]cc2s1 | 189.243 | 55.6274 | 1.458 | 4 | 1 | 20 | 43.84 |
N=C1NSC(=N1)C1CCC2CC2C1 | N=c1nc(C2CCC3CC3C2)s[nH]1 | false | CC1CCC(C2CCC3CC3C2)C1 | N=c1nc(C2CCC3CC3C2)s[nH]1 | 195.291 | 50.5084 | 1.85427 | 3 | 2 | 26 | 52.53 |
ClC1=CC2=C(OC1=O)C1OCC1N2 | O=c1oc2c(cc1Cl)NC1COC21 | false | CC1CC2CC3CCC3C2CC1C | O=c1ccc2c(o1)C1OCC1N2 | 199.593 | 46.0917 | 1.1586 | 4 | 1 | 19 | 51.47 |
CC(=N)NC=C(C)N(N)S(C)(=O)=O | CC(=N)NC=C(C)N(N)S(C)(=O)=O | true | CC(C)CCC(C)C(C)C(C)(C)C | 206.271 | 51.1636 | -0.43023 | 4 | 3 | 27 | 99.28 | |
N=C1SC=C2C#CCC=NN=CN12 | N=c1scc2n1C=NN=CCC#C2 | false | CC1CCC2CCCCCCCC12 | N=c1scc2n1C=NN=CCC#C2 | 190.231 | 52.0407 | 0.64647 | 5 | 1 | 19 | 53.5 |
C(C#CC1=CSC=C1)C1=COC=C1 | C(#Cc1ccsc1)Cc1ccoc1 | false | C1CCC(CCCC2CCCC2)C1 | C(#Cc1ccsc1)Cc1ccoc1 | 188.251 | 53.609 | 2.9353 | 2 | 0 | 21 | 13.14 |
CC1OC(C)(C1CN)C1=NSC=C1 | CC1OC(C)(c2ccsn2)C1CN | false | CCC1C(C)CC1(C)C1CCCC1 | c1cc(C2CCO2)ns1 | 198.291 | 52.5574 | 1.3519 | 4 | 1 | 27 | 48.14 |
C=CC1=C(CN=C2N=NSN12)C#N | C=CC1=C(C#N)CN=C2N=NSN21 | false | CCC1CCC2CCCC2C1CC | C1=CN2SN=NC2=NC1 | 191.219 | 49.424 | 1.65068 | 6 | 0 | 18 | 64.11 |
OCC=CC1=CC(NS1(=O)=O)C#N | N#CC1C=C(C=CCO)S(=O)(=O)N1 | false | CCCCC1CC(CC)CC1(C)C | O=S1(=O)C=CCN1 | 200.219 | 45.7653 | -0.75602 | 4 | 2 | 21 | 90.19 |
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